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 2jg5_1_B DATA FIRST_RESID 1 DATA SEQUENCE MIYTVTFNPS IDYVIFTNDF KIDGLNRATA TYKFAGGKGI NVSRVLKTLD DATA SEQUENCE VESTALGFAG GFPGKFIIDT LNNSAIQSNF IEVDEDTRIN VKLKTGQETE DATA SEQUENCE INAPGPHITS TQFEQLLQQI KNTTSEDIVI VAGSVPSSIP SDAYAQIAQI DATA SEQUENCE TAQTGAKLVV DAEKELAESV LPYHPLFIKP NKDELEVMFN TTVNSDADVI DATA SEQUENCE KYGRLLVDKG AQSVIVSLGG DGAIYIDKEI SIKAVNPQGK VVNTVGSGDS DATA SEQUENCE TVAGMVAGIA SGLSIEKAFQ QAVACGTATA FDEDLATRDA IEKIKSQVTI DATA SEQUENCE SVLDGE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.066 176.300 -0.391 0.000 1.140 1 M CA 0.000 55.116 55.300 -0.307 0.000 0.988 1 M CB 0.000 32.329 32.600 -0.452 0.000 1.302 2 I N 4.239 124.541 120.570 -0.447 0.000 2.378 2 I HA 0.438 4.608 4.170 -0.000 0.000 0.291 2 I C -1.403 174.413 176.117 -0.501 0.000 0.992 2 I CA -0.664 60.437 61.300 -0.331 0.000 1.154 2 I CB 1.415 39.318 38.000 -0.161 0.000 1.315 2 I HN 0.621 nan 8.210 nan 0.000 0.448 3 Y N 3.270 123.517 120.300 -0.088 0.000 2.377 3 Y HA 0.436 4.986 4.550 -0.000 0.000 0.339 3 Y C 0.714 176.537 175.900 -0.128 0.000 1.011 3 Y CA -0.834 57.192 58.100 -0.123 0.000 1.093 3 Y CB 2.055 40.431 38.460 -0.140 0.000 1.201 3 Y HN 0.500 nan 8.280 nan 0.000 0.455 4 T N -0.579 113.974 114.554 -0.001 0.000 2.929 4 T HA 0.776 5.126 4.350 -0.000 0.000 0.284 4 T C -0.895 173.733 174.700 -0.120 0.000 1.014 4 T CA -0.792 61.273 62.100 -0.057 0.000 1.051 4 T CB 1.411 70.251 68.868 -0.047 0.000 1.028 4 T HN 0.335 nan 8.240 nan 0.000 0.485 5 V N 2.438 122.230 119.914 -0.204 0.000 2.444 5 V HA 0.526 4.646 4.120 -0.000 0.000 0.294 5 V C -0.173 175.680 176.094 -0.401 0.000 1.022 5 V CA -0.765 61.315 62.300 -0.366 0.000 0.850 5 V CB 1.651 33.137 31.823 -0.562 0.000 0.992 5 V HN 1.150 nan 8.190 nan 0.000 0.426 6 T N 4.987 119.393 114.554 -0.246 0.000 2.912 6 T HA 0.430 4.780 4.350 -0.000 0.000 0.326 6 T C 0.706 175.407 174.700 0.002 0.000 1.080 6 T CA -0.183 61.859 62.100 -0.096 0.000 1.000 6 T CB 0.463 69.380 68.868 0.082 0.000 1.008 6 T HN 0.408 nan 8.240 nan 0.000 0.473 7 F N 1.410 121.454 119.950 0.157 0.000 2.234 7 F HA 0.067 4.594 4.527 -0.000 0.000 0.299 7 F C 1.729 177.696 175.800 0.278 0.000 1.087 7 F CA 0.295 58.473 58.000 0.297 0.000 1.340 7 F CB 0.304 39.458 39.000 0.257 0.000 1.031 7 F HN 0.372 nan 8.300 nan 0.000 0.500 8 N N 0.020 118.915 118.700 0.326 0.000 2.733 8 N HA 0.193 4.932 4.740 -0.000 0.000 0.271 8 N C -2.822 172.753 175.510 0.110 0.000 1.720 8 N CA -2.023 51.143 53.050 0.193 0.000 0.803 8 N CB 0.470 39.056 38.487 0.164 0.000 1.208 8 N HN -0.178 nan 8.380 nan 0.000 0.498 9 P HA 0.171 nan 4.420 nan 0.000 0.272 9 P C -0.446 176.860 177.300 0.009 0.000 1.230 9 P CA -0.003 63.106 63.100 0.014 0.000 0.788 9 P CB 0.981 32.621 31.700 -0.100 0.000 0.949 10 S N 0.390 116.111 115.700 0.035 0.000 2.667 10 S HA 0.626 5.095 4.470 -0.000 0.000 0.292 10 S C -0.198 174.440 174.600 0.064 0.000 1.126 10 S CA -1.004 57.215 58.200 0.033 0.000 0.881 10 S CB 0.998 64.229 63.200 0.052 0.000 1.132 10 S HN 0.299 nan 8.310 nan 0.000 0.492 11 I N 1.953 122.539 120.570 0.026 0.000 2.297 11 I HA 0.236 4.406 4.170 -0.000 0.000 0.291 11 I C -0.778 175.396 176.117 0.095 0.000 1.033 11 I CA -0.545 60.777 61.300 0.035 0.000 1.253 11 I CB 0.700 38.602 38.000 -0.163 0.000 1.396 11 I HN 0.564 nan 8.210 nan 0.000 0.476 12 D N 6.612 127.124 120.400 0.187 0.000 2.374 12 D HA 0.019 4.659 4.640 -0.000 0.000 0.240 12 D C -0.447 176.045 176.300 0.321 0.000 1.229 12 D CA 0.073 54.211 54.000 0.230 0.000 0.895 12 D CB 0.427 41.370 40.800 0.238 0.000 1.046 12 D HN 0.263 nan 8.370 nan 0.000 0.498 13 Y N 3.344 123.695 120.300 0.085 0.000 2.535 13 Y HA 0.263 4.812 4.550 -0.000 0.000 0.349 13 Y C -0.783 175.178 175.900 0.102 0.000 0.992 13 Y CA -1.055 57.082 58.100 0.062 0.000 1.248 13 Y CB 0.286 38.748 38.460 0.003 0.000 1.124 13 Y HN 0.005 nan 8.280 nan 0.000 0.520 14 V N 8.570 128.615 119.914 0.219 0.000 2.407 14 V HA 0.383 4.502 4.120 -0.000 0.000 0.278 14 V C -0.018 176.101 176.094 0.042 0.000 1.037 14 V CA -0.598 61.785 62.300 0.138 0.000 0.900 14 V CB 1.149 33.202 31.823 0.383 0.000 0.983 14 V HN 0.568 nan 8.190 nan 0.000 0.459 15 I N 5.133 125.607 120.570 -0.159 0.000 2.447 15 I HA 0.455 4.624 4.170 -0.000 0.000 0.287 15 I C -1.011 175.000 176.117 -0.177 0.000 1.023 15 I CA -0.241 60.951 61.300 -0.179 0.000 1.083 15 I CB 1.815 39.591 38.000 -0.373 0.000 1.245 15 I HN 0.375 nan 8.210 nan 0.000 0.434 16 F N 3.895 123.843 119.950 -0.003 0.000 2.420 16 F HA 0.528 5.055 4.527 -0.000 0.000 0.342 16 F C 0.856 176.661 175.800 0.009 0.000 1.113 16 F CA -0.386 57.626 58.000 0.020 0.000 1.059 16 F CB 1.950 40.998 39.000 0.080 0.000 1.128 16 F HN 0.393 nan 8.300 nan 0.000 0.475 17 T N -0.776 113.866 114.554 0.147 0.000 2.926 17 T HA 0.323 4.673 4.350 -0.000 0.000 0.289 17 T C -0.357 174.431 174.700 0.146 0.000 1.054 17 T CA -1.081 61.100 62.100 0.135 0.000 1.015 17 T CB 1.536 70.501 68.868 0.162 0.000 1.167 17 T HN 0.380 nan 8.240 nan 0.000 0.526 18 N N 2.162 120.936 118.700 0.123 0.000 2.968 18 N HA 0.144 4.884 4.740 -0.000 0.000 0.271 18 N C -0.603 174.970 175.510 0.105 0.000 1.174 18 N CA 0.442 53.552 53.050 0.100 0.000 1.096 18 N CB -1.361 37.169 38.487 0.071 0.000 1.403 18 N HN 0.677 nan 8.380 nan 0.000 0.522 19 D N 0.074 120.546 120.400 0.121 0.000 5.377 19 D HA -0.281 4.358 4.640 -0.000 0.000 0.315 19 D C -0.751 175.689 176.300 0.233 0.000 2.498 19 D CA 0.608 54.690 54.000 0.136 0.000 1.245 19 D CB -0.479 40.373 40.800 0.088 0.000 1.150 19 D HN 0.363 nan 8.370 nan 0.000 1.307 20 F N 0.208 120.158 119.950 0.001 0.000 2.569 20 F HA 0.482 5.008 4.527 -0.000 0.000 0.312 20 F C -0.682 175.115 175.800 -0.004 0.000 1.109 20 F CA -0.502 57.494 58.000 -0.006 0.000 0.919 20 F CB 1.438 40.428 39.000 -0.017 0.000 1.211 20 F HN -0.006 nan 8.300 nan 0.000 0.446 21 K N 6.227 126.180 120.400 -0.745 0.000 2.471 21 K HA 0.445 4.765 4.320 -0.000 0.000 0.252 21 K C -1.325 174.834 176.600 -0.735 0.000 0.938 21 K CA -0.664 55.307 56.287 -0.527 0.000 0.796 21 K CB 2.437 34.760 32.500 -0.296 0.000 1.161 21 K HN 0.467 nan 8.250 nan 0.000 0.425 22 I N 2.422 122.751 120.570 -0.402 0.000 2.395 22 I HA 0.054 4.223 4.170 -0.000 0.000 0.289 22 I C 0.945 176.965 176.117 -0.162 0.000 1.023 22 I CA 0.668 61.822 61.300 -0.244 0.000 1.350 22 I CB 0.538 38.495 38.000 -0.071 0.000 1.409 22 I HN 0.691 nan 8.210 nan 0.000 0.507 23 D N 2.851 123.175 120.400 -0.126 0.000 2.981 23 D HA -0.124 4.516 4.640 -0.000 0.000 0.203 23 D C -0.011 176.234 176.300 -0.091 0.000 1.049 23 D CA 1.421 55.373 54.000 -0.081 0.000 1.003 23 D CB -1.072 39.694 40.800 -0.057 0.000 1.085 23 D HN 0.848 nan 8.370 nan 0.000 0.432 24 G N -0.852 107.865 108.800 -0.139 0.000 2.658 24 G HA2 0.569 4.529 3.960 -0.000 0.000 0.292 24 G HA3 0.569 4.529 3.960 -0.000 0.000 0.292 24 G C -1.296 173.532 174.900 -0.121 0.000 1.320 24 G CA -0.754 44.274 45.100 -0.121 0.000 0.933 24 G HN 0.194 nan 8.290 nan 0.000 0.476 25 L N 1.527 122.702 121.223 -0.080 0.000 2.361 25 L HA 0.372 4.712 4.340 -0.000 0.000 0.278 25 L C -0.251 176.583 176.870 -0.060 0.000 1.113 25 L CA -0.675 54.133 54.840 -0.053 0.000 0.849 25 L CB -0.038 42.004 42.059 -0.028 0.000 1.155 25 L HN 0.412 nan 8.230 nan 0.000 0.452 26 N N 4.473 123.151 118.700 -0.036 0.000 2.321 26 N HA 0.440 5.180 4.740 -0.000 0.000 0.299 26 N C -0.866 174.674 175.510 0.049 0.000 1.048 26 N CA -0.834 52.219 53.050 0.005 0.000 0.836 26 N CB 1.921 40.434 38.487 0.043 0.000 1.269 26 N HN 0.382 nan 8.380 nan 0.000 0.486 27 R N 0.819 121.352 120.500 0.055 0.000 2.338 27 R HA 0.499 4.839 4.340 -0.000 0.000 0.317 27 R C -0.232 176.113 176.300 0.074 0.000 0.968 27 R CA -0.520 55.614 56.100 0.056 0.000 0.849 27 R CB 1.223 31.547 30.300 0.039 0.000 1.128 27 R HN 0.586 nan 8.270 nan 0.000 0.448 28 A N 1.343 124.203 122.820 0.067 0.000 2.401 28 A HA 0.296 4.616 4.320 -0.000 0.000 0.259 28 A C 0.832 178.453 177.584 0.062 0.000 1.103 28 A CA -0.207 51.869 52.037 0.065 0.000 0.789 28 A CB 0.284 19.303 19.000 0.032 0.000 1.035 28 A HN 0.900 nan 8.150 nan 0.000 0.491 29 T N -1.021 113.583 114.554 0.084 0.000 3.015 29 T HA 0.540 4.890 4.350 -0.000 0.000 0.250 29 T C 0.458 175.181 174.700 0.038 0.000 1.057 29 T CA 0.674 62.810 62.100 0.061 0.000 1.066 29 T CB 0.064 68.974 68.868 0.070 0.000 0.959 29 T HN 1.711 nan 8.240 nan 0.000 0.488 30 A N 1.332 124.192 122.820 0.067 0.000 2.547 30 A HA 0.703 5.023 4.320 -0.000 0.000 0.297 30 A C -0.341 177.244 177.584 0.001 0.000 1.056 30 A CA -0.637 51.389 52.037 -0.019 0.000 0.688 30 A CB 1.448 20.431 19.000 -0.028 0.000 1.282 30 A HN 0.515 nan 8.150 nan 0.000 0.400 31 T N -1.143 113.275 114.554 -0.228 0.000 2.896 31 T HA 0.828 5.177 4.350 -0.000 0.000 0.297 31 T C -1.184 173.236 174.700 -0.467 0.000 1.108 31 T CA -0.592 61.427 62.100 -0.136 0.000 1.004 31 T CB 1.245 70.146 68.868 0.055 0.000 1.159 31 T HN 0.665 nan 8.240 nan 0.000 0.499 32 Y N -0.299 120.096 120.300 0.159 0.000 2.492 32 Y HA 0.628 5.178 4.550 -0.000 0.000 0.346 32 Y C -0.077 175.815 175.900 -0.014 0.000 0.997 32 Y CA -1.104 56.998 58.100 0.003 0.000 1.025 32 Y CB 2.542 41.018 38.460 0.026 0.000 1.263 32 Y HN 0.564 nan 8.280 nan 0.000 0.454 33 K N 3.372 123.709 120.400 -0.105 0.000 2.502 33 K HA 0.541 4.861 4.320 -0.000 0.000 0.254 33 K C -1.808 174.750 176.600 -0.070 0.000 0.947 33 K CA -0.482 55.745 56.287 -0.099 0.000 0.834 33 K CB 1.412 33.662 32.500 -0.416 0.000 1.112 33 K HN 0.422 nan 8.250 nan 0.000 0.427 34 F N 1.058 121.191 119.950 0.305 0.000 2.508 34 F HA 0.443 4.970 4.527 -0.000 0.000 0.325 34 F C 0.515 176.510 175.800 0.325 0.000 1.090 34 F CA -1.106 57.084 58.000 0.317 0.000 0.945 34 F CB 1.653 40.774 39.000 0.202 0.000 1.156 34 F HN 0.448 nan 8.300 nan 0.000 0.463 35 A N 2.010 125.130 122.820 0.501 0.000 2.404 35 A HA 0.581 4.901 4.320 -0.000 0.000 0.273 35 A C 0.349 178.078 177.584 0.242 0.000 1.144 35 A CA 0.084 52.324 52.037 0.339 0.000 0.806 35 A CB -0.478 18.652 19.000 0.216 0.000 1.080 35 A HN 0.926 nan 8.150 nan 0.000 0.509 36 G N 0.622 109.533 108.800 0.185 0.000 2.400 36 G HA2 0.759 4.719 3.960 -0.000 0.000 0.333 36 G HA3 0.759 4.719 3.960 -0.000 0.000 0.333 36 G C -0.052 174.908 174.900 0.100 0.000 1.143 36 G CA -0.279 44.900 45.100 0.132 0.000 0.914 36 G HN 1.830 nan 8.290 nan 0.000 0.480 37 G N 0.185 109.037 108.800 0.087 0.000 2.322 37 G HA2 0.155 4.114 3.960 -0.000 0.000 0.289 37 G HA3 0.155 4.114 3.960 -0.000 0.000 0.289 37 G C 0.127 175.070 174.900 0.071 0.000 1.687 37 G CA -0.566 44.583 45.100 0.081 0.000 0.944 37 G HN 0.627 nan 8.290 nan 0.000 0.718 38 K N 0.361 120.801 120.400 0.067 0.000 2.103 38 K HA 0.020 4.340 4.320 -0.000 0.000 0.204 38 K C 2.568 179.195 176.600 0.044 0.000 1.052 38 K CA 1.484 57.806 56.287 0.058 0.000 0.945 38 K CB -0.031 32.512 32.500 0.071 0.000 0.722 38 K HN 0.584 nan 8.250 nan 0.000 0.443 39 G N 1.120 109.936 108.800 0.028 0.000 2.408 39 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.217 39 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.217 39 G C 1.451 176.370 174.900 0.032 0.000 1.150 39 G CA 0.501 45.604 45.100 0.004 0.000 0.776 39 G HN 0.128 nan 8.290 nan 0.000 0.542 40 I N 0.906 121.516 120.570 0.067 0.000 2.252 40 I HA -0.156 4.014 4.170 -0.000 0.000 0.245 40 I C 2.534 178.687 176.117 0.060 0.000 1.102 40 I CA 0.761 62.111 61.300 0.084 0.000 1.385 40 I CB -0.285 37.786 38.000 0.119 0.000 1.064 40 I HN 0.036 nan 8.210 nan 0.000 0.414 41 N N 0.832 119.565 118.700 0.054 0.000 2.061 41 N HA -0.161 4.579 4.740 -0.000 0.000 0.193 41 N C 1.910 177.440 175.510 0.033 0.000 1.030 41 N CA 1.343 54.419 53.050 0.042 0.000 0.856 41 N CB -0.750 37.761 38.487 0.039 0.000 1.023 41 N HN 0.124 nan 8.380 nan 0.000 0.424 42 V N 0.603 120.537 119.914 0.032 0.000 2.252 42 V HA -0.252 3.868 4.120 -0.000 0.000 0.249 42 V C 2.301 178.405 176.094 0.017 0.000 1.056 42 V CA 1.860 64.177 62.300 0.028 0.000 1.022 42 V CB -0.898 30.941 31.823 0.027 0.000 0.641 42 V HN 0.296 nan 8.190 nan 0.000 0.445 43 S N -0.733 114.973 115.700 0.010 0.000 2.374 43 S HA -0.256 4.214 4.470 -0.000 0.000 0.227 43 S C 2.081 176.684 174.600 0.005 0.000 1.037 43 S CA 1.810 60.009 58.200 -0.003 0.000 1.024 43 S CB -0.360 62.837 63.200 -0.005 0.000 0.861 43 S HN 0.537 nan 8.310 nan 0.000 0.456 44 R N 0.300 120.812 120.500 0.020 0.000 2.073 44 R HA -0.063 4.277 4.340 -0.000 0.000 0.234 44 R C 2.272 178.581 176.300 0.015 0.000 1.134 44 R CA 1.544 57.658 56.100 0.023 0.000 0.952 44 R CB -0.737 29.584 30.300 0.035 0.000 0.850 44 R HN 0.293 nan 8.270 nan 0.000 0.433 45 V N 1.679 121.602 119.914 0.015 0.000 2.358 45 V HA -0.214 3.906 4.120 -0.000 0.000 0.246 45 V C 2.394 178.492 176.094 0.007 0.000 1.047 45 V CA 1.550 63.856 62.300 0.011 0.000 1.035 45 V CB -0.518 31.313 31.823 0.013 0.000 0.658 45 V HN 0.271 nan 8.190 nan 0.000 0.452 46 L N -0.131 121.095 121.223 0.006 0.000 2.012 46 L HA -0.245 4.095 4.340 -0.000 0.000 0.210 46 L C 2.649 179.514 176.870 -0.008 0.000 1.073 46 L CA 1.973 56.812 54.840 -0.001 0.000 0.748 46 L CB -0.562 41.491 42.059 -0.009 0.000 0.891 46 L HN 0.289 nan 8.230 nan 0.000 0.431 47 K N -0.115 120.280 120.400 -0.009 0.000 2.063 47 K HA -0.156 4.164 4.320 -0.000 0.000 0.208 47 K C 1.959 178.557 176.600 -0.004 0.000 1.048 47 K CA 1.950 58.231 56.287 -0.009 0.000 0.928 47 K CB -0.482 32.014 32.500 -0.007 0.000 0.713 47 K HN 0.137 nan 8.250 nan 0.000 0.442 48 T N 0.956 115.510 114.554 0.001 0.000 2.737 48 T HA -0.138 4.212 4.350 -0.000 0.000 0.269 48 T C 1.233 175.932 174.700 -0.002 0.000 1.040 48 T CA 1.569 63.670 62.100 0.002 0.000 1.142 48 T CB -0.147 68.723 68.868 0.004 0.000 0.861 48 T HN 0.167 nan 8.240 nan 0.000 0.456 49 L N 0.874 122.094 121.223 -0.004 0.000 2.627 49 L HA 0.155 4.494 4.340 -0.000 0.000 0.232 49 L C 0.024 176.889 176.870 -0.009 0.000 1.150 49 L CA -0.027 54.809 54.840 -0.006 0.000 0.917 49 L CB -0.208 41.848 42.059 -0.005 0.000 1.104 49 L HN 0.123 nan 8.230 nan 0.000 0.445 50 D N 0.308 120.702 120.400 -0.010 0.000 2.746 50 D HA -0.129 4.511 4.640 -0.000 0.000 0.236 50 D C -0.616 175.673 176.300 -0.018 0.000 1.129 50 D CA 0.465 54.458 54.000 -0.013 0.000 0.691 50 D CB -1.103 39.690 40.800 -0.011 0.000 1.077 50 D HN 0.034 nan 8.370 nan 0.000 0.432 51 V N 0.877 120.779 119.914 -0.021 0.000 2.525 51 V HA 0.203 4.322 4.120 -0.000 0.000 0.299 51 V C 0.352 176.421 176.094 -0.042 0.000 1.034 51 V CA -0.906 61.377 62.300 -0.029 0.000 0.863 51 V CB 2.376 34.186 31.823 -0.021 0.000 0.999 51 V HN -0.060 nan 8.190 nan 0.000 0.423 52 E N 2.900 123.065 120.200 -0.057 0.000 2.343 52 E HA 0.594 4.944 4.350 -0.000 0.000 0.269 52 E C -0.055 176.479 176.600 -0.110 0.000 1.047 52 E CA -0.118 56.236 56.400 -0.077 0.000 0.874 52 E CB 1.752 31.404 29.700 -0.082 0.000 1.033 52 E HN 0.801 nan 8.360 nan 0.000 0.409 53 S N 0.320 115.947 115.700 -0.122 0.000 2.579 53 S HA 0.545 5.015 4.470 -0.000 0.000 0.272 53 S C -0.648 173.845 174.600 -0.178 0.000 1.141 53 S CA -0.920 57.177 58.200 -0.172 0.000 0.843 53 S CB 1.686 64.813 63.200 -0.122 0.000 1.122 53 S HN 0.219 nan 8.310 nan 0.000 0.468 54 T N 2.054 116.465 114.554 -0.238 0.000 2.770 54 T HA 0.709 5.059 4.350 -0.000 0.000 0.283 54 T C 0.092 174.712 174.700 -0.133 0.000 0.988 54 T CA -0.316 61.683 62.100 -0.169 0.000 0.957 54 T CB 1.060 69.855 68.868 -0.121 0.000 0.930 54 T HN 1.064 nan 8.240 nan 0.000 0.443 55 A N 4.864 127.547 122.820 -0.229 0.000 2.404 55 A HA 0.654 4.974 4.320 -0.000 0.000 0.273 55 A C -0.057 177.136 177.584 -0.652 0.000 1.144 55 A CA -0.374 51.462 52.037 -0.334 0.000 0.806 55 A CB -0.113 18.727 19.000 -0.266 0.000 1.080 55 A HN 0.849 nan 8.150 nan 0.000 0.509 56 L N 2.199 123.176 121.223 -0.409 0.000 2.304 56 L HA 0.897 5.237 4.340 -0.000 0.000 0.268 56 L C 0.873 177.645 176.870 -0.162 0.000 1.010 56 L CA -0.140 54.463 54.840 -0.396 0.000 0.813 56 L CB 1.964 43.851 42.059 -0.286 0.000 1.315 56 L HN 1.045 nan 8.230 nan 0.000 0.445 57 G N -0.110 108.618 108.800 -0.120 0.000 2.302 57 G HA2 0.084 4.044 3.960 -0.000 0.000 0.264 57 G HA3 0.084 4.044 3.960 -0.000 0.000 0.264 57 G C -1.869 172.884 174.900 -0.246 0.000 1.335 57 G CA -0.877 44.145 45.100 -0.131 0.000 0.982 57 G HN 0.263 nan 8.290 nan 0.000 0.473 58 F N 1.241 121.331 119.950 0.235 0.000 2.493 58 F HA 0.773 5.300 4.527 -0.000 0.000 0.329 58 F C 0.637 176.384 175.800 -0.088 0.000 1.126 58 F CA -0.023 58.045 58.000 0.113 0.000 0.937 58 F CB 2.438 41.507 39.000 0.114 0.000 1.146 58 F HN 0.843 nan 8.300 nan 0.000 0.442 59 A N 2.085 124.947 122.820 0.070 0.000 2.414 59 A HA 0.951 5.271 4.320 -0.000 0.000 0.306 59 A C -0.568 177.024 177.584 0.014 0.000 1.054 59 A CA -0.615 51.362 52.037 -0.101 0.000 0.724 59 A CB 1.576 20.401 19.000 -0.292 0.000 1.267 59 A HN 0.955 nan 8.150 nan 0.000 0.418 60 G N -0.370 108.413 108.800 -0.029 0.000 2.696 60 G HA2 0.767 4.727 3.960 -0.000 0.000 0.295 60 G HA3 0.767 4.727 3.960 -0.000 0.000 0.295 60 G C 0.210 175.080 174.900 -0.050 0.000 1.398 60 G CA 0.304 45.398 45.100 -0.009 0.000 0.920 60 G HN 2.345 nan 8.290 nan 0.000 0.492 61 G N 0.090 108.883 108.800 -0.012 0.000 2.641 61 G HA2 0.023 3.983 3.960 -0.000 0.000 0.254 61 G HA3 0.023 3.983 3.960 -0.000 0.000 0.254 61 G C 0.912 175.814 174.900 0.003 0.000 1.315 61 G CA 0.913 46.009 45.100 -0.006 0.000 0.907 61 G HN 1.994 nan 8.290 nan 0.000 0.572 62 F N 0.170 120.131 119.950 0.018 0.000 2.186 62 F HA 0.159 4.686 4.527 -0.000 0.000 0.299 62 F C 0.223 176.050 175.800 0.045 0.000 1.090 62 F CA 1.751 59.767 58.000 0.026 0.000 1.307 62 F CB -1.737 37.267 39.000 0.006 0.000 1.019 62 F HN 0.312 nan 8.300 nan 0.000 0.489 63 P HA 0.010 nan 4.420 nan 0.000 0.218 63 P C 2.003 179.231 177.300 -0.120 0.000 1.149 63 P CA 2.078 64.868 63.100 -0.517 0.000 0.817 63 P CB -0.400 30.896 31.700 -0.673 0.000 0.785 64 G N 0.346 109.067 108.800 -0.131 0.000 2.402 64 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.216 64 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.216 64 G C 1.546 176.449 174.900 0.004 0.000 1.162 64 G CA 0.587 45.634 45.100 -0.089 0.000 0.777 64 G HN 0.142 nan 8.290 nan 0.000 0.539 65 K N 0.314 120.753 120.400 0.066 0.000 2.009 65 K HA -0.117 4.203 4.320 -0.000 0.000 0.210 65 K C 2.105 178.786 176.600 0.134 0.000 1.049 65 K CA 1.065 57.421 56.287 0.114 0.000 0.929 65 K CB -0.922 31.671 32.500 0.155 0.000 0.714 65 K HN 0.406 nan 8.250 nan 0.000 0.440 66 F N 1.883 121.863 119.950 0.050 0.000 2.120 66 F HA -0.213 4.314 4.527 -0.000 0.000 0.300 66 F C 2.083 177.904 175.800 0.036 0.000 1.095 66 F CA 1.403 59.435 58.000 0.053 0.000 1.249 66 F CB -0.197 38.840 39.000 0.061 0.000 0.995 66 F HN -0.085 nan 8.300 nan 0.000 0.480 67 I N -0.106 120.494 120.570 0.049 0.000 2.233 67 I HA -0.269 3.901 4.170 -0.000 0.000 0.243 67 I C 2.354 178.462 176.117 -0.016 0.000 1.093 67 I CA 1.263 62.543 61.300 -0.033 0.000 1.380 67 I CB -0.494 37.510 38.000 0.008 0.000 1.067 67 I HN 0.133 nan 8.210 nan 0.000 0.413 68 I N 0.989 121.600 120.570 0.068 0.000 2.151 68 I HA -0.363 3.806 4.170 -0.000 0.000 0.243 68 I C 2.039 178.169 176.117 0.021 0.000 1.080 68 I CA 1.812 63.199 61.300 0.144 0.000 1.339 68 I CB -0.467 37.632 38.000 0.165 0.000 1.039 68 I HN 0.215 nan 8.210 nan 0.000 0.409 69 D N 0.077 120.444 120.400 -0.056 0.000 2.097 69 D HA -0.160 4.480 4.640 -0.000 0.000 0.195 69 D C 2.178 178.378 176.300 -0.166 0.000 0.989 69 D CA 1.666 55.604 54.000 -0.103 0.000 0.827 69 D CB -0.032 40.695 40.800 -0.121 0.000 0.966 69 D HN 0.234 nan 8.370 nan 0.000 0.456 70 T N 0.200 114.565 114.554 -0.314 0.000 2.720 70 T HA -0.130 4.220 4.350 -0.000 0.000 0.268 70 T C 2.014 176.646 174.700 -0.113 0.000 1.037 70 T CA 0.723 62.644 62.100 -0.298 0.000 1.144 70 T CB -0.255 68.347 68.868 -0.442 0.000 0.864 70 T HN 0.143 nan 8.240 nan 0.000 0.444 71 L N 0.900 122.089 121.223 -0.058 0.000 2.109 71 L HA -0.060 4.280 4.340 -0.000 0.000 0.207 71 L C 2.601 179.462 176.870 -0.015 0.000 1.086 71 L CA 0.835 55.673 54.840 -0.002 0.000 0.760 71 L CB -0.618 41.473 42.059 0.053 0.000 0.910 71 L HN 0.204 nan 8.230 nan 0.000 0.437 72 N N 0.485 119.172 118.700 -0.021 0.000 2.104 72 N HA -0.180 4.560 4.740 -0.000 0.000 0.190 72 N C 1.546 177.041 175.510 -0.024 0.000 1.024 72 N CA 1.246 54.282 53.050 -0.022 0.000 0.853 72 N CB -0.498 37.978 38.487 -0.019 0.000 1.008 72 N HN 0.323 nan 8.380 nan 0.000 0.424 73 N N 0.308 118.987 118.700 -0.036 0.000 2.381 73 N HA -0.009 4.731 4.740 -0.000 0.000 0.182 73 N C 1.111 176.612 175.510 -0.015 0.000 1.025 73 N CA 0.538 53.571 53.050 -0.028 0.000 0.888 73 N CB -0.131 38.330 38.487 -0.043 0.000 0.965 73 N HN 0.104 nan 8.380 nan 0.000 0.438 74 S N -0.203 115.489 115.700 -0.013 0.000 2.548 74 S HA 0.325 4.795 4.470 -0.000 0.000 0.215 74 S C 0.861 175.457 174.600 -0.006 0.000 0.976 74 S CA 0.355 58.554 58.200 -0.001 0.000 0.908 74 S CB 0.254 63.459 63.200 0.008 0.000 0.781 74 S HN 0.448 nan 8.310 nan 0.000 0.519 75 A N 0.825 123.637 122.820 -0.013 0.000 2.872 75 A HA -0.191 4.129 4.320 -0.000 0.000 0.273 75 A C 0.128 177.697 177.584 -0.025 0.000 1.442 75 A CA 0.453 52.479 52.037 -0.018 0.000 0.801 75 A CB -2.398 16.592 19.000 -0.016 0.000 1.031 75 A HN 0.486 nan 8.150 nan 0.000 0.582 76 I N 0.280 120.836 120.570 -0.024 0.000 2.336 76 I HA 0.248 4.418 4.170 -0.000 0.000 0.292 76 I C 0.849 176.938 176.117 -0.047 0.000 0.991 76 I CA -0.310 60.969 61.300 -0.035 0.000 1.227 76 I CB 1.415 39.403 38.000 -0.020 0.000 1.366 76 I HN 0.506 nan 8.210 nan 0.000 0.466 77 Q N 3.805 123.563 119.800 -0.070 0.000 2.394 77 Q HA 0.372 4.712 4.340 -0.000 0.000 0.248 77 Q C -0.456 175.466 176.000 -0.131 0.000 0.992 77 Q CA -0.078 55.674 55.803 -0.084 0.000 0.888 77 Q CB 1.243 29.927 28.738 -0.089 0.000 1.257 77 Q HN 0.792 nan 8.270 nan 0.000 0.462 78 S N 0.894 116.501 115.700 -0.155 0.000 2.564 78 S HA 0.542 5.011 4.470 -0.000 0.000 0.274 78 S C -0.887 173.548 174.600 -0.274 0.000 1.124 78 S CA -0.948 57.057 58.200 -0.325 0.000 0.869 78 S CB 1.561 64.534 63.200 -0.379 0.000 1.105 78 S HN 0.594 nan 8.310 nan 0.000 0.472 79 N N 0.526 118.984 118.700 -0.403 0.000 2.651 79 N HA 0.377 5.117 4.740 -0.000 0.000 0.277 79 N C -1.595 173.767 175.510 -0.247 0.000 1.787 79 N CA -0.543 52.368 53.050 -0.230 0.000 0.818 79 N CB -0.112 38.293 38.487 -0.136 0.000 1.316 79 N HN 0.622 nan 8.380 nan 0.000 0.503 80 F N 0.702 120.617 119.950 -0.058 0.000 2.545 80 F HA 0.195 4.722 4.527 -0.000 0.000 0.348 80 F C 1.352 177.115 175.800 -0.061 0.000 1.163 80 F CA -0.293 57.656 58.000 -0.086 0.000 1.331 80 F CB 0.626 39.603 39.000 -0.038 0.000 1.138 80 F HN 0.041 nan 8.300 nan 0.000 0.602 81 I N 1.934 122.579 120.570 0.125 0.000 2.452 81 I HA 0.006 4.176 4.170 -0.000 0.000 0.287 81 I C 0.410 176.665 176.117 0.231 0.000 1.079 81 I CA -0.166 61.222 61.300 0.146 0.000 1.387 81 I CB 0.258 38.361 38.000 0.172 0.000 1.404 81 I HN 0.652 nan 8.210 nan 0.000 0.522 82 E N 6.105 126.406 120.200 0.168 0.000 2.265 82 E HA 0.285 4.635 4.350 -0.000 0.000 0.272 82 E C -0.494 176.191 176.600 0.142 0.000 1.067 82 E CA -0.309 56.174 56.400 0.139 0.000 0.900 82 E CB 0.771 30.530 29.700 0.099 0.000 1.017 82 E HN 0.509 nan 8.360 nan 0.000 0.431 83 V N 1.587 121.579 119.914 0.130 0.000 3.193 83 V HA 0.337 4.457 4.120 -0.000 0.000 0.320 83 V C 0.394 176.521 176.094 0.055 0.000 1.112 83 V CA -0.560 61.791 62.300 0.086 0.000 1.026 83 V CB 1.874 33.729 31.823 0.054 0.000 1.128 83 V HN 0.629 nan 8.190 nan 0.000 0.452 84 D N -0.162 120.265 120.400 0.045 0.000 2.354 84 D HA 0.158 4.798 4.640 -0.000 0.000 0.209 84 D C 0.399 176.722 176.300 0.038 0.000 1.015 84 D CA 0.675 54.703 54.000 0.047 0.000 0.867 84 D CB 0.723 41.557 40.800 0.056 0.000 0.933 84 D HN 0.758 nan 8.370 nan 0.000 0.520 85 E N 0.977 121.196 120.200 0.031 0.000 2.212 85 E HA 0.161 4.511 4.350 -0.000 0.000 0.270 85 E C -0.785 175.807 176.600 -0.014 0.000 0.956 85 E CA -0.822 55.588 56.400 0.016 0.000 0.825 85 E CB 1.468 31.186 29.700 0.030 0.000 1.167 85 E HN -0.141 nan 8.360 nan 0.000 0.400 86 D N 1.634 122.010 120.400 -0.040 0.000 2.488 86 D HA -0.011 4.629 4.640 -0.000 0.000 0.238 86 D C -0.392 175.841 176.300 -0.111 0.000 1.138 86 D CA 0.577 54.513 54.000 -0.108 0.000 0.873 86 D CB 0.517 41.227 40.800 -0.151 0.000 1.183 86 D HN 0.185 nan 8.370 nan 0.000 0.458 87 T N 2.466 116.932 114.554 -0.145 0.000 2.933 87 T HA 0.012 4.362 4.350 -0.000 0.000 0.306 87 T C 0.741 175.358 174.700 -0.139 0.000 1.045 87 T CA -0.166 61.857 62.100 -0.128 0.000 1.143 87 T CB 0.182 68.960 68.868 -0.150 0.000 1.003 87 T HN 0.309 nan 8.240 nan 0.000 0.540 88 R N 2.697 123.151 120.500 -0.077 0.000 2.643 88 R HA 0.331 4.671 4.340 -0.000 0.000 0.270 88 R C -0.654 175.607 176.300 -0.065 0.000 1.061 88 R CA -0.184 55.881 56.100 -0.057 0.000 1.107 88 R CB 0.133 30.424 30.300 -0.015 0.000 0.999 88 R HN 0.547 nan 8.270 nan 0.000 0.460 89 I N 2.900 123.440 120.570 -0.051 0.000 2.390 89 I HA 0.189 4.359 4.170 -0.000 0.000 0.283 89 I C -0.681 175.461 176.117 0.042 0.000 1.016 89 I CA -0.952 60.333 61.300 -0.025 0.000 1.151 89 I CB 1.400 39.368 38.000 -0.053 0.000 1.293 89 I HN 0.587 nan 8.210 nan 0.000 0.458 90 N N 5.704 124.441 118.700 0.063 0.000 2.499 90 N HA 0.356 5.096 4.740 -0.000 0.000 0.281 90 N C -0.569 175.007 175.510 0.109 0.000 1.098 90 N CA -0.348 52.746 53.050 0.073 0.000 0.979 90 N CB 2.330 40.853 38.487 0.060 0.000 1.121 90 N HN 0.171 nan 8.380 nan 0.000 0.466 91 V N 2.487 122.447 119.914 0.076 0.000 2.394 91 V HA 0.317 4.437 4.120 -0.000 0.000 0.282 91 V C -0.063 176.013 176.094 -0.029 0.000 1.031 91 V CA -0.571 61.753 62.300 0.039 0.000 0.881 91 V CB 1.158 32.991 31.823 0.018 0.000 0.982 91 V HN 0.477 nan 8.190 nan 0.000 0.451 92 K N 5.120 125.482 120.400 -0.063 0.000 2.450 92 K HA 0.622 4.942 4.320 -0.000 0.000 0.257 92 K C -1.106 175.370 176.600 -0.208 0.000 0.953 92 K CA -0.162 56.062 56.287 -0.106 0.000 0.844 92 K CB 1.575 34.044 32.500 -0.053 0.000 1.103 92 K HN 0.537 nan 8.250 nan 0.000 0.429 93 L N 3.914 124.977 121.223 -0.265 0.000 2.264 93 L HA 0.381 4.721 4.340 -0.000 0.000 0.289 93 L C 0.861 177.492 176.870 -0.399 0.000 1.044 93 L CA -0.464 54.148 54.840 -0.380 0.000 0.807 93 L CB 1.069 42.830 42.059 -0.495 0.000 1.192 93 L HN 0.477 nan 8.230 nan 0.000 0.425 94 K N 0.891 120.962 120.400 -0.549 0.000 2.374 94 K HA 0.179 4.499 4.320 -0.000 0.000 0.202 94 K C 0.156 176.472 176.600 -0.475 0.000 1.040 94 K CA 0.067 55.980 56.287 -0.623 0.000 1.085 94 K CB 0.852 32.693 32.500 -1.099 0.000 0.873 94 K HN 0.449 nan 8.250 nan 0.000 0.539 95 T N 1.256 115.601 114.554 -0.349 0.000 2.729 95 T HA 0.378 4.728 4.350 -0.000 0.000 0.296 95 T C 0.916 175.584 174.700 -0.053 0.000 0.928 95 T CA 0.565 62.606 62.100 -0.099 0.000 1.045 95 T CB 1.160 70.037 68.868 0.015 0.000 0.902 95 T HN 0.502 nan 8.240 nan 0.000 0.500 96 G N 4.761 113.559 108.800 -0.004 0.000 2.675 96 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.312 96 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.312 96 G C -0.149 174.731 174.900 -0.033 0.000 1.186 96 G CA -0.152 44.950 45.100 0.004 0.000 0.965 96 G HN 0.659 nan 8.290 nan 0.000 0.548 97 Q N 2.385 122.161 119.800 -0.040 0.000 2.304 97 Q HA 0.509 4.849 4.340 -0.000 0.000 0.260 97 Q C 0.143 176.072 176.000 -0.118 0.000 0.965 97 Q CA 0.604 56.373 55.803 -0.057 0.000 0.898 97 Q CB 1.120 29.842 28.738 -0.027 0.000 1.196 97 Q HN 0.794 nan 8.270 nan 0.000 0.402 98 E N 0.558 120.695 120.200 -0.106 0.000 2.046 98 E HA 0.360 4.709 4.350 -0.000 0.000 0.279 98 E C -0.966 175.561 176.600 -0.122 0.000 0.989 98 E CA -0.473 55.845 56.400 -0.137 0.000 0.798 98 E CB 1.000 30.632 29.700 -0.114 0.000 1.086 98 E HN 0.265 nan 8.360 nan 0.000 0.399 99 T N 2.903 117.360 114.554 -0.161 0.000 2.863 99 T HA 0.364 4.714 4.350 -0.000 0.000 0.285 99 T C -0.788 173.840 174.700 -0.121 0.000 1.009 99 T CA -0.794 61.226 62.100 -0.134 0.000 0.989 99 T CB 1.423 70.190 68.868 -0.169 0.000 1.004 99 T HN 0.584 nan 8.240 nan 0.000 0.455 100 E N 1.832 121.987 120.200 -0.075 0.000 2.183 100 E HA 0.591 4.941 4.350 -0.000 0.000 0.271 100 E C -1.223 175.357 176.600 -0.034 0.000 0.919 100 E CA -0.746 55.623 56.400 -0.052 0.000 0.781 100 E CB 0.980 30.660 29.700 -0.032 0.000 1.140 100 E HN 0.504 nan 8.360 nan 0.000 0.402 101 I N 3.850 124.408 120.570 -0.021 0.000 2.521 101 I HA 0.276 4.446 4.170 -0.000 0.000 0.277 101 I C -0.919 175.206 176.117 0.014 0.000 1.054 101 I CA -0.771 60.528 61.300 -0.002 0.000 1.117 101 I CB 1.120 39.119 38.000 -0.001 0.000 1.217 101 I HN 0.260 nan 8.210 nan 0.000 0.469 102 N N 4.406 123.114 118.700 0.015 0.000 2.438 102 N HA 0.648 5.388 4.740 -0.000 0.000 0.282 102 N C -0.216 175.306 175.510 0.020 0.000 1.037 102 N CA -0.313 52.750 53.050 0.021 0.000 0.942 102 N CB 2.135 40.633 38.487 0.020 0.000 1.136 102 N HN 0.618 nan 8.380 nan 0.000 0.481 103 A N 2.812 125.646 122.820 0.022 0.000 2.293 103 A HA 0.685 5.005 4.320 -0.000 0.000 0.302 103 A C -2.173 175.419 177.584 0.013 0.000 1.119 103 A CA -1.131 50.916 52.037 0.016 0.000 0.823 103 A CB -0.004 19.004 19.000 0.014 0.000 1.097 103 A HN 0.449 nan 8.150 nan 0.000 0.491 104 P HA 0.362 nan 4.420 nan 0.000 0.274 104 P C 0.496 177.799 177.300 0.005 0.000 1.237 104 P CA -0.011 63.093 63.100 0.008 0.000 0.793 104 P CB 0.568 32.270 31.700 0.005 0.000 0.977 105 G N 1.769 110.572 108.800 0.005 0.000 2.667 105 G HA2 0.347 4.307 3.960 -0.000 0.000 0.250 105 G HA3 0.347 4.307 3.960 -0.000 0.000 0.250 105 G C -2.262 172.634 174.900 -0.007 0.000 1.212 105 G CA -0.840 44.261 45.100 0.001 0.000 0.874 105 G HN 0.396 nan 8.290 nan 0.000 0.561 106 P HA 0.080 nan 4.420 nan 0.000 0.272 106 P C -0.551 176.741 177.300 -0.013 0.000 1.230 106 P CA -0.213 62.883 63.100 -0.007 0.000 0.788 106 P CB 0.586 32.276 31.700 -0.018 0.000 0.949 107 H N 1.118 120.146 119.070 -0.070 0.000 2.803 107 H HA 0.326 4.882 4.556 -0.000 0.000 0.330 107 H C -0.448 174.809 175.328 -0.119 0.000 1.057 107 H CA 0.369 56.363 56.048 -0.090 0.000 1.458 107 H CB -0.420 29.302 29.762 -0.066 0.000 1.470 107 H HN 0.196 nan 8.280 nan 0.000 0.560 108 I N 5.368 125.492 120.570 -0.743 0.000 2.410 108 I HA 0.162 4.331 4.170 -0.000 0.000 0.286 108 I C 0.455 176.138 176.117 -0.723 0.000 1.009 108 I CA -0.784 60.132 61.300 -0.641 0.000 1.111 108 I CB 1.672 39.224 38.000 -0.747 0.000 1.262 108 I HN 0.733 nan 8.210 nan 0.000 0.443 109 T N 1.125 115.418 114.554 -0.435 0.000 2.748 109 T HA 0.045 4.395 4.350 -0.000 0.000 0.304 109 T C 1.422 176.053 174.700 -0.115 0.000 1.041 109 T CA -0.017 61.960 62.100 -0.204 0.000 1.033 109 T CB 1.111 69.965 68.868 -0.023 0.000 0.995 109 T HN 0.698 nan 8.240 nan 0.000 0.536 110 S N 0.400 116.082 115.700 -0.030 0.000 2.368 110 S HA -0.141 4.328 4.470 -0.000 0.000 0.225 110 S C 2.053 176.704 174.600 0.085 0.000 1.030 110 S CA 1.437 59.662 58.200 0.042 0.000 0.999 110 S CB -1.608 61.615 63.200 0.038 0.000 0.844 110 S HN 0.813 nan 8.310 nan 0.000 0.459 111 T N 2.260 116.847 114.554 0.054 0.000 2.720 111 T HA -0.155 4.195 4.350 -0.000 0.000 0.268 111 T C 2.008 176.758 174.700 0.082 0.000 1.037 111 T CA 1.961 64.095 62.100 0.057 0.000 1.144 111 T CB -0.438 68.456 68.868 0.043 0.000 0.864 111 T HN 0.569 nan 8.240 nan 0.000 0.444 112 Q N -0.434 119.420 119.800 0.090 0.000 2.046 112 Q HA -0.007 4.333 4.340 -0.000 0.000 0.200 112 Q C 1.986 178.186 176.000 0.333 0.000 0.975 112 Q CA 1.273 57.176 55.803 0.168 0.000 0.836 112 Q CB -0.299 28.495 28.738 0.094 0.000 0.896 112 Q HN 0.492 nan 8.270 nan 0.000 0.428 113 F N 1.871 121.877 119.950 0.092 0.000 2.161 113 F HA -0.195 4.332 4.527 -0.000 0.000 0.300 113 F C 1.726 177.626 175.800 0.168 0.000 1.089 113 F CA 1.509 59.633 58.000 0.206 0.000 1.282 113 F CB 0.018 39.025 39.000 0.011 0.000 1.010 113 F HN 0.071 nan 8.300 nan 0.000 0.485 114 E N -0.365 119.860 120.200 0.040 0.000 2.110 114 E HA -0.255 4.095 4.350 -0.000 0.000 0.193 114 E C 2.146 178.691 176.600 -0.091 0.000 0.988 114 E CA 1.345 57.699 56.400 -0.076 0.000 0.804 114 E CB -0.283 29.419 29.700 0.003 0.000 0.745 114 E HN 0.613 nan 8.360 nan 0.000 0.458 115 Q N 0.323 120.117 119.800 -0.009 0.000 2.170 115 Q HA -0.176 4.164 4.340 -0.000 0.000 0.203 115 Q C 2.301 178.250 176.000 -0.085 0.000 0.976 115 Q CA 0.879 56.671 55.803 -0.020 0.000 0.858 115 Q CB -0.103 28.660 28.738 0.041 0.000 0.907 115 Q HN 0.195 nan 8.270 nan 0.000 0.433 116 L N 0.475 121.634 121.223 -0.107 0.000 2.044 116 L HA -0.132 4.208 4.340 -0.000 0.000 0.205 116 L C 1.953 178.653 176.870 -0.284 0.000 1.075 116 L CA 1.464 56.166 54.840 -0.229 0.000 0.747 116 L CB -0.367 41.525 42.059 -0.278 0.000 0.903 116 L HN 0.171 nan 8.230 nan 0.000 0.435 117 L N -0.643 120.360 121.223 -0.367 0.000 2.081 117 L HA -0.256 4.084 4.340 -0.000 0.000 0.212 117 L C 2.648 179.384 176.870 -0.224 0.000 1.080 117 L CA 1.516 56.155 54.840 -0.334 0.000 0.754 117 L CB -0.718 41.111 42.059 -0.385 0.000 0.893 117 L HN 0.419 nan 8.230 nan 0.000 0.433 118 Q N 0.303 119.993 119.800 -0.183 0.000 2.170 118 Q HA -0.233 4.107 4.340 -0.000 0.000 0.203 118 Q C 2.142 178.048 176.000 -0.158 0.000 0.976 118 Q CA 1.652 57.372 55.803 -0.138 0.000 0.858 118 Q CB -0.066 28.613 28.738 -0.099 0.000 0.907 118 Q HN 0.483 nan 8.270 nan 0.000 0.433 119 Q N -0.872 118.808 119.800 -0.199 0.000 2.079 119 Q HA -0.101 4.239 4.340 -0.000 0.000 0.200 119 Q C 1.740 177.557 176.000 -0.304 0.000 0.974 119 Q CA 1.299 56.948 55.803 -0.255 0.000 0.840 119 Q CB -0.009 28.545 28.738 -0.308 0.000 0.898 119 Q HN 0.376 nan 8.270 nan 0.000 0.430 120 I N 0.896 121.295 120.570 -0.284 0.000 2.493 120 I HA -0.221 3.949 4.170 -0.000 0.000 0.254 120 I C 1.785 177.793 176.117 -0.182 0.000 1.160 120 I CA 1.433 62.580 61.300 -0.255 0.000 1.445 120 I CB -0.213 37.654 38.000 -0.221 0.000 1.086 120 I HN 0.009 nan 8.210 nan 0.000 0.433 121 K N 0.319 120.623 120.400 -0.160 0.000 2.211 121 K HA -0.059 4.261 4.320 -0.000 0.000 0.203 121 K C 1.288 177.828 176.600 -0.099 0.000 1.050 121 K CA 0.849 57.068 56.287 -0.114 0.000 0.945 121 K CB -0.104 32.335 32.500 -0.102 0.000 0.732 121 K HN 0.266 nan 8.250 nan 0.000 0.451 122 N N 0.872 119.498 118.700 -0.124 0.000 2.398 122 N HA -0.041 4.699 4.740 -0.000 0.000 0.188 122 N C -0.012 175.446 175.510 -0.086 0.000 1.122 122 N CA 0.443 53.434 53.050 -0.098 0.000 0.866 122 N CB 0.149 38.574 38.487 -0.102 0.000 0.970 122 N HN 0.281 nan 8.380 nan 0.000 0.462 123 T N -1.215 113.277 114.554 -0.104 0.000 2.828 123 T HA 0.400 4.750 4.350 -0.000 0.000 0.290 123 T C 0.834 175.530 174.700 -0.006 0.000 1.019 123 T CA -0.513 61.561 62.100 -0.044 0.000 1.031 123 T CB 1.501 70.335 68.868 -0.057 0.000 1.001 123 T HN 0.162 nan 8.240 nan 0.000 0.531 124 T N -1.889 112.682 114.554 0.029 0.000 2.773 124 T HA 0.449 4.799 4.350 -0.000 0.000 0.278 124 T C 1.315 176.034 174.700 0.031 0.000 1.011 124 T CA -0.650 61.464 62.100 0.023 0.000 1.014 124 T CB 0.964 69.846 68.868 0.023 0.000 1.293 124 T HN 0.417 nan 8.240 nan 0.000 0.554 125 S N 0.099 115.814 115.700 0.026 0.000 2.442 125 S HA -0.062 4.408 4.470 -0.000 0.000 0.236 125 S C 1.333 175.952 174.600 0.031 0.000 1.007 125 S CA 1.091 59.308 58.200 0.028 0.000 0.965 125 S CB -0.407 62.807 63.200 0.023 0.000 0.773 125 S HN 0.749 nan 8.310 nan 0.000 0.504 126 E N 0.451 120.669 120.200 0.030 0.000 2.481 126 E HA 0.096 4.446 4.350 -0.000 0.000 0.198 126 E C -0.665 175.951 176.600 0.028 0.000 1.027 126 E CA -0.103 56.312 56.400 0.025 0.000 0.900 126 E CB 0.281 29.990 29.700 0.015 0.000 0.993 126 E HN 0.392 nan 8.360 nan 0.000 0.482 127 D N 0.822 121.252 120.400 0.050 0.000 2.264 127 D HA 0.301 4.941 4.640 -0.000 0.000 0.249 127 D C -0.162 176.180 176.300 0.070 0.000 1.070 127 D CA -0.116 53.930 54.000 0.077 0.000 0.912 127 D CB 1.554 42.466 40.800 0.187 0.000 1.193 127 D HN -0.048 nan 8.370 nan 0.000 0.427 128 I N 1.067 121.673 120.570 0.059 0.000 2.406 128 I HA 0.211 4.380 4.170 -0.000 0.000 0.290 128 I C -0.513 175.652 176.117 0.079 0.000 0.999 128 I CA -0.865 60.464 61.300 0.048 0.000 1.124 128 I CB 1.921 39.935 38.000 0.024 0.000 1.289 128 I HN -0.091 nan 8.210 nan 0.000 0.441 129 V N 7.625 127.568 119.914 0.049 0.000 2.357 129 V HA 0.427 4.547 4.120 -0.000 0.000 0.284 129 V C -0.035 176.038 176.094 -0.036 0.000 1.018 129 V CA -0.408 61.909 62.300 0.028 0.000 0.841 129 V CB 1.376 33.190 31.823 -0.014 0.000 0.991 129 V HN 0.465 nan 8.190 nan 0.000 0.437 130 I N 5.735 126.279 120.570 -0.045 0.000 2.328 130 I HA 0.398 4.568 4.170 -0.000 0.000 0.287 130 I C -0.361 175.692 176.117 -0.108 0.000 1.012 130 I CA -0.562 60.694 61.300 -0.073 0.000 1.195 130 I CB 1.634 39.604 38.000 -0.050 0.000 1.350 130 I HN 0.293 nan 8.210 nan 0.000 0.464 131 V N 5.475 125.321 119.914 -0.114 0.000 2.427 131 V HA 0.794 4.914 4.120 -0.000 0.000 0.286 131 V C 0.285 176.365 176.094 -0.025 0.000 1.034 131 V CA -0.482 61.679 62.300 -0.233 0.000 0.893 131 V CB 1.330 32.861 31.823 -0.488 0.000 0.982 131 V HN 0.805 nan 8.190 nan 0.000 0.452 132 A N 3.495 126.277 122.820 -0.064 0.000 2.398 132 A HA 0.970 5.290 4.320 -0.000 0.000 0.301 132 A C 0.186 177.864 177.584 0.157 0.000 1.041 132 A CA 0.072 52.168 52.037 0.098 0.000 0.711 132 A CB 1.404 20.427 19.000 0.038 0.000 1.240 132 A HN 2.163 nan 8.150 nan 0.000 0.420 133 G N 0.669 109.622 108.800 0.255 0.000 2.685 133 G HA2 0.188 4.148 3.960 -0.000 0.000 0.387 133 G HA3 0.188 4.148 3.960 -0.000 0.000 0.387 133 G C 0.080 175.188 174.900 0.347 0.000 1.324 133 G CA -0.347 44.893 45.100 0.234 0.000 0.878 133 G HN 1.583 nan 8.290 nan 0.000 0.527 134 S N -1.406 114.449 115.700 0.258 0.000 2.576 134 S HA 0.394 4.864 4.470 -0.000 0.000 0.272 134 S C 0.717 175.528 174.600 0.352 0.000 1.352 134 S CA -0.008 58.336 58.200 0.241 0.000 1.021 134 S CB 1.358 64.644 63.200 0.143 0.000 0.887 134 S HN 1.222 nan 8.310 nan 0.000 0.542 135 V N 5.152 125.206 119.914 0.234 0.000 2.364 135 V HA 0.254 4.374 4.120 -0.000 0.000 0.272 135 V C -1.554 174.539 176.094 -0.002 0.000 1.036 135 V CA -1.586 60.761 62.300 0.079 0.000 0.880 135 V CB 0.343 32.155 31.823 -0.018 0.000 0.991 135 V HN 0.737 nan 8.190 nan 0.000 0.460 136 P HA 0.070 nan 4.420 nan 0.000 0.271 136 P C 0.958 178.193 177.300 -0.108 0.000 1.238 136 P CA -0.064 63.014 63.100 -0.037 0.000 0.794 136 P CB 0.616 32.302 31.700 -0.024 0.000 0.959 137 S N -0.889 114.762 115.700 -0.083 0.000 2.436 137 S HA -0.095 4.375 4.470 -0.000 0.000 0.228 137 S C 1.525 176.047 174.600 -0.129 0.000 1.014 137 S CA 0.883 59.029 58.200 -0.090 0.000 0.950 137 S CB -0.978 62.192 63.200 -0.050 0.000 0.784 137 S HN 0.590 nan 8.310 nan 0.000 0.504 138 S N 1.377 116.980 115.700 -0.161 0.000 2.614 138 S HA 0.427 4.897 4.470 -0.000 0.000 0.230 138 S C 0.343 174.727 174.600 -0.360 0.000 0.952 138 S CA -0.826 57.247 58.200 -0.211 0.000 0.949 138 S CB -1.065 62.021 63.200 -0.191 0.000 0.786 138 S HN 0.718 nan 8.310 nan 0.000 0.478 139 I N -2.772 117.553 120.570 -0.409 0.000 2.957 139 I HA 0.736 4.906 4.170 -0.000 0.000 0.310 139 I C -3.105 172.660 176.117 -0.587 0.000 1.063 139 I CA -3.221 57.707 61.300 -0.621 0.000 1.033 139 I CB 0.902 38.435 38.000 -0.778 0.000 1.230 139 I HN -0.238 nan 8.210 nan 0.000 0.447 140 P HA 0.090 nan 4.420 nan 0.000 0.268 140 P C 0.511 177.589 177.300 -0.370 0.000 1.205 140 P CA -0.188 62.624 63.100 -0.479 0.000 0.771 140 P CB 0.823 32.240 31.700 -0.472 0.000 0.858 141 S N 0.393 115.968 115.700 -0.208 0.000 2.515 141 S HA -0.121 4.349 4.470 -0.000 0.000 0.231 141 S C 0.897 175.458 174.600 -0.066 0.000 0.987 141 S CA 0.865 58.986 58.200 -0.131 0.000 0.936 141 S CB -0.635 62.513 63.200 -0.086 0.000 0.766 141 S HN 0.573 nan 8.310 nan 0.000 0.528 142 D N 0.721 121.087 120.400 -0.056 0.000 2.525 142 D HA 0.463 5.103 4.640 -0.000 0.000 0.229 142 D C 1.311 177.663 176.300 0.087 0.000 1.202 142 D CA 0.219 54.241 54.000 0.035 0.000 0.828 142 D CB 0.120 40.944 40.800 0.040 0.000 1.008 142 D HN 0.318 nan 8.370 nan 0.000 0.493 143 A N 0.154 122.987 122.820 0.021 0.000 1.948 143 A HA -0.245 4.075 4.320 -0.000 0.000 0.220 143 A C 1.789 179.542 177.584 0.283 0.000 1.177 143 A CA 1.152 53.265 52.037 0.127 0.000 0.636 143 A CB -1.069 17.753 19.000 -0.296 0.000 0.815 143 A HN 0.356 nan 8.150 nan 0.000 0.449 144 Y N -0.412 119.998 120.300 0.183 0.000 2.181 144 Y HA -0.110 4.440 4.550 -0.000 0.000 0.288 144 Y C 2.875 178.840 175.900 0.107 0.000 1.146 144 Y CA 1.245 59.461 58.100 0.193 0.000 1.164 144 Y CB -0.227 38.328 38.460 0.159 0.000 0.982 144 Y HN 0.350 nan 8.280 nan 0.000 0.515 145 A N -0.424 122.545 122.820 0.248 0.000 2.014 145 A HA -0.170 4.150 4.320 -0.000 0.000 0.218 145 A C 2.029 179.580 177.584 -0.055 0.000 1.163 145 A CA 1.279 53.399 52.037 0.139 0.000 0.652 145 A CB -0.428 18.687 19.000 0.191 0.000 0.808 145 A HN 0.502 nan 8.150 nan 0.000 0.449 146 Q N -0.419 119.400 119.800 0.032 0.000 2.049 146 Q HA -0.064 4.276 4.340 -0.000 0.000 0.198 146 Q C 2.033 177.982 176.000 -0.085 0.000 0.971 146 Q CA 1.416 57.214 55.803 -0.008 0.000 0.833 146 Q CB -0.295 28.535 28.738 0.153 0.000 0.896 146 Q HN 0.708 nan 8.270 nan 0.000 0.434 147 I N 0.931 121.489 120.570 -0.020 0.000 2.163 147 I HA -0.308 3.862 4.170 -0.000 0.000 0.243 147 I C 2.482 178.522 176.117 -0.129 0.000 1.085 147 I CA 1.061 62.316 61.300 -0.075 0.000 1.347 147 I CB -0.440 37.541 38.000 -0.033 0.000 1.044 147 I HN 0.168 nan 8.210 nan 0.000 0.408 148 A N 0.035 122.773 122.820 -0.137 0.000 1.883 148 A HA -0.311 4.008 4.320 -0.000 0.000 0.217 148 A C 2.313 179.629 177.584 -0.446 0.000 1.186 148 A CA 2.002 53.927 52.037 -0.187 0.000 0.624 148 A CB -0.827 18.137 19.000 -0.061 0.000 0.822 148 A HN 0.517 nan 8.150 nan 0.000 0.444 149 Q N -0.396 118.898 119.800 -0.843 0.000 2.112 149 Q HA -0.187 4.152 4.340 -0.000 0.000 0.206 149 Q C 1.957 177.768 176.000 -0.315 0.000 0.987 149 Q CA 1.951 57.223 55.803 -0.886 0.000 0.858 149 Q CB -0.287 28.038 28.738 -0.688 0.000 0.905 149 Q HN 0.743 nan 8.270 nan 0.000 0.420 150 I N 0.488 120.922 120.570 -0.226 0.000 2.252 150 I HA -0.264 3.905 4.170 -0.000 0.000 0.245 150 I C 2.620 178.681 176.117 -0.093 0.000 1.102 150 I CA 1.581 62.802 61.300 -0.133 0.000 1.385 150 I CB -0.679 37.242 38.000 -0.132 0.000 1.064 150 I HN 0.417 nan 8.210 nan 0.000 0.414 151 T N -0.393 114.106 114.554 -0.092 0.000 2.759 151 T HA -0.162 4.188 4.350 -0.000 0.000 0.269 151 T C 2.014 176.720 174.700 0.009 0.000 1.042 151 T CA 1.087 63.164 62.100 -0.037 0.000 1.140 151 T CB -0.573 68.282 68.868 -0.021 0.000 0.864 151 T HN 0.347 nan 8.240 nan 0.000 0.455 152 A N 1.589 124.424 122.820 0.024 0.000 2.024 152 A HA -0.137 4.183 4.320 -0.000 0.000 0.220 152 A C 2.381 180.010 177.584 0.074 0.000 1.164 152 A CA 1.700 53.799 52.037 0.103 0.000 0.643 152 A CB -0.708 18.410 19.000 0.196 0.000 0.806 152 A HN 0.728 nan 8.150 nan 0.000 0.451 153 Q N -1.187 118.629 119.800 0.027 0.000 2.302 153 Q HA -0.044 4.296 4.340 -0.000 0.000 0.202 153 Q C 2.103 178.110 176.000 0.011 0.000 0.936 153 Q CA 1.461 57.276 55.803 0.020 0.000 0.886 153 Q CB -0.052 28.685 28.738 -0.002 0.000 0.986 153 Q HN 0.855 nan 8.270 nan 0.000 0.487 154 T N -4.032 110.523 114.554 0.001 0.000 3.044 154 T HA 0.262 4.612 4.350 -0.000 0.000 0.255 154 T C 1.552 176.261 174.700 0.015 0.000 1.073 154 T CA 0.727 62.827 62.100 -0.001 0.000 1.125 154 T CB 0.534 69.390 68.868 -0.020 0.000 0.908 154 T HN 0.385 nan 8.240 nan 0.000 0.480 155 G N 1.535 110.352 108.800 0.028 0.000 2.213 155 G HA2 -0.031 3.928 3.960 -0.000 0.000 0.236 155 G HA3 -0.031 3.928 3.960 -0.000 0.000 0.236 155 G C 0.450 175.375 174.900 0.040 0.000 0.991 155 G CA -0.067 45.056 45.100 0.039 0.000 0.629 155 G HN 1.206 nan 8.290 nan 0.000 0.517 156 A N 0.028 122.866 122.820 0.030 0.000 2.586 156 A HA 0.485 4.805 4.320 -0.000 0.000 0.231 156 A C 0.512 178.121 177.584 0.042 0.000 1.055 156 A CA 0.986 53.045 52.037 0.035 0.000 0.756 156 A CB 0.229 19.243 19.000 0.022 0.000 0.988 156 A HN 0.360 nan 8.150 nan 0.000 0.509 157 K N 0.837 121.265 120.400 0.046 0.000 2.285 157 K HA 0.435 4.755 4.320 -0.000 0.000 0.286 157 K C -0.677 175.937 176.600 0.024 0.000 1.072 157 K CA -0.161 56.156 56.287 0.049 0.000 0.913 157 K CB 0.874 33.410 32.500 0.060 0.000 1.067 157 K HN 0.529 nan 8.250 nan 0.000 0.479 158 L N 4.192 125.427 121.223 0.020 0.000 2.276 158 L HA 0.431 4.771 4.340 -0.000 0.000 0.286 158 L C -1.072 175.749 176.870 -0.082 0.000 1.061 158 L CA -0.401 54.432 54.840 -0.012 0.000 0.807 158 L CB 1.080 43.152 42.059 0.022 0.000 1.177 158 L HN 0.338 nan 8.230 nan 0.000 0.429 159 V N 5.890 125.713 119.914 -0.152 0.000 2.487 159 V HA 0.478 4.597 4.120 -0.000 0.000 0.298 159 V C -0.471 175.512 176.094 -0.185 0.000 1.028 159 V CA -0.692 61.398 62.300 -0.349 0.000 0.860 159 V CB 1.932 33.409 31.823 -0.577 0.000 0.991 159 V HN 0.507 nan 8.190 nan 0.000 0.427 160 V N 3.430 123.262 119.914 -0.137 0.000 2.398 160 V HA 0.436 4.556 4.120 -0.000 0.000 0.286 160 V C -0.472 175.650 176.094 0.047 0.000 1.026 160 V CA -0.300 62.038 62.300 0.063 0.000 0.868 160 V CB 1.886 33.797 31.823 0.147 0.000 0.982 160 V HN 0.952 nan 8.190 nan 0.000 0.443 161 D N 4.289 124.762 120.400 0.121 0.000 2.483 161 D HA 0.671 5.310 4.640 -0.000 0.000 0.281 161 D C -0.225 176.154 176.300 0.132 0.000 1.174 161 D CA 0.129 54.194 54.000 0.109 0.000 0.938 161 D CB 0.890 41.745 40.800 0.092 0.000 1.002 161 D HN 0.737 nan 8.370 nan 0.000 0.501 162 A N 1.844 124.704 122.820 0.067 0.000 2.583 162 A HA 0.642 4.962 4.320 -0.000 0.000 0.289 162 A C -0.335 177.226 177.584 -0.039 0.000 1.151 162 A CA -0.805 51.226 52.037 -0.009 0.000 0.695 162 A CB 1.103 19.964 19.000 -0.232 0.000 1.290 162 A HN 0.176 nan 8.150 nan 0.000 0.419 163 E N 0.628 120.796 120.200 -0.053 0.000 2.410 163 E HA 0.056 4.406 4.350 -0.000 0.000 0.255 163 E C 0.919 177.481 176.600 -0.063 0.000 1.194 163 E CA 0.251 56.628 56.400 -0.038 0.000 0.955 163 E CB 0.441 30.125 29.700 -0.027 0.000 0.988 163 E HN 0.727 nan 8.360 nan 0.000 0.461 164 K N 1.113 121.491 120.400 -0.036 0.000 2.059 164 K HA -0.243 4.076 4.320 -0.000 0.000 0.212 164 K C 1.394 177.958 176.600 -0.060 0.000 1.050 164 K CA 1.951 58.217 56.287 -0.034 0.000 0.927 164 K CB -0.208 32.279 32.500 -0.021 0.000 0.714 164 K HN 0.430 nan 8.250 nan 0.000 0.447 165 E N 1.830 121.988 120.200 -0.071 0.000 2.204 165 E HA -0.173 4.177 4.350 -0.000 0.000 0.195 165 E C 2.061 178.605 176.600 -0.093 0.000 0.990 165 E CA 1.129 57.486 56.400 -0.073 0.000 0.821 165 E CB -0.414 29.248 29.700 -0.062 0.000 0.750 165 E HN 0.519 nan 8.360 nan 0.000 0.477 166 L N 0.361 121.486 121.223 -0.163 0.000 2.249 166 L HA 0.151 4.491 4.340 -0.000 0.000 0.207 166 L C 2.667 179.420 176.870 -0.194 0.000 1.090 166 L CA 0.700 55.379 54.840 -0.268 0.000 0.802 166 L CB -0.332 41.334 42.059 -0.654 0.000 0.947 166 L HN 0.112 nan 8.230 nan 0.000 0.453 167 A N 0.100 122.837 122.820 -0.138 0.000 1.929 167 A HA -0.164 4.156 4.320 -0.000 0.000 0.216 167 A C 2.160 179.742 177.584 -0.003 0.000 1.176 167 A CA 1.214 53.227 52.037 -0.039 0.000 0.628 167 A CB -0.285 18.706 19.000 -0.015 0.000 0.816 167 A HN 0.371 nan 8.150 nan 0.000 0.444 168 E N 0.345 120.531 120.200 -0.025 0.000 2.077 168 E HA -0.176 4.174 4.350 -0.000 0.000 0.193 168 E C 2.343 178.938 176.600 -0.008 0.000 0.989 168 E CA 1.571 57.957 56.400 -0.024 0.000 0.800 168 E CB -0.176 29.494 29.700 -0.050 0.000 0.746 168 E HN 0.797 nan 8.360 nan 0.000 0.452 169 S N 0.544 116.248 115.700 0.005 0.000 2.419 169 S HA -0.130 4.339 4.470 -0.000 0.000 0.233 169 S C 2.160 176.837 174.600 0.128 0.000 1.016 169 S CA 1.214 59.445 58.200 0.051 0.000 0.974 169 S CB -0.426 62.809 63.200 0.059 0.000 0.786 169 S HN 0.244 nan 8.310 nan 0.000 0.492 170 V N -0.937 119.060 119.914 0.138 0.000 3.506 170 V HA 0.289 4.409 4.120 -0.000 0.000 0.263 170 V C 2.026 178.201 176.094 0.135 0.000 1.203 170 V CA 0.331 62.773 62.300 0.237 0.000 1.133 170 V CB -1.039 30.918 31.823 0.224 0.000 0.802 170 V HN 0.427 nan 8.190 nan 0.000 0.459 171 L N 0.500 121.740 121.223 0.030 0.000 2.010 171 L HA -0.146 4.194 4.340 -0.000 0.000 0.219 171 L C 0.105 176.873 176.870 -0.170 0.000 1.077 171 L CA 2.537 57.358 54.840 -0.032 0.000 0.773 171 L CB -1.896 40.146 42.059 -0.028 0.000 0.892 171 L HN 0.393 nan 8.230 nan 0.000 0.436 172 P HA -0.159 nan 4.420 nan 0.000 0.231 172 P C 0.460 177.224 177.300 -0.892 0.000 1.158 172 P CA 1.304 64.043 63.100 -0.601 0.000 0.763 172 P CB -0.073 31.193 31.700 -0.723 0.000 0.805 173 Y N -2.212 117.892 120.300 -0.326 0.000 2.485 173 Y HA 0.148 4.698 4.550 -0.000 0.000 0.260 173 Y C 0.555 176.327 175.900 -0.214 0.000 1.173 173 Y CA -0.596 57.336 58.100 -0.280 0.000 1.252 173 Y CB -1.060 37.348 38.460 -0.087 0.000 1.123 173 Y HN 0.081 nan 8.280 nan 0.000 0.524 174 H N -0.837 118.300 119.070 0.110 0.000 2.702 174 H HA -0.106 4.450 4.556 -0.000 0.000 0.328 174 H C -2.620 172.764 175.328 0.093 0.000 1.111 174 H CA -0.030 56.067 56.048 0.082 0.000 1.109 174 H CB -1.493 28.309 29.762 0.067 0.000 1.606 174 H HN 0.277 nan 8.280 nan 0.000 0.399 175 P HA -0.012 nan 4.420 nan 0.000 0.270 175 P C 1.340 178.712 177.300 0.119 0.000 1.223 175 P CA -0.527 62.638 63.100 0.109 0.000 0.785 175 P CB 1.102 32.844 31.700 0.071 0.000 0.923 176 L N 1.899 123.174 121.223 0.086 0.000 2.017 176 L HA 0.043 4.383 4.340 -0.000 0.000 0.208 176 L C 0.732 177.782 176.870 0.300 0.000 1.073 176 L CA 1.991 56.928 54.840 0.162 0.000 0.745 176 L CB -0.706 41.440 42.059 0.145 0.000 0.894 176 L HN 0.554 nan 8.230 nan 0.000 0.432 177 F N -1.798 118.206 119.950 0.090 0.000 2.678 177 F HA 0.567 5.094 4.527 -0.000 0.000 0.308 177 F C -0.733 175.113 175.800 0.077 0.000 1.118 177 F CA -1.966 56.078 58.000 0.073 0.000 0.959 177 F CB 0.387 39.439 39.000 0.086 0.000 1.305 177 F HN -0.064 nan 8.300 nan 0.000 0.443 178 I N 0.006 120.714 120.570 0.229 0.000 2.863 178 I HA 0.639 4.809 4.170 -0.000 0.000 0.311 178 I C -0.815 175.460 176.117 0.264 0.000 1.026 178 I CA -1.034 60.361 61.300 0.158 0.000 1.077 178 I CB 2.229 40.289 38.000 0.100 0.000 1.262 178 I HN 0.838 nan 8.210 nan 0.000 0.461 179 K N 3.587 124.107 120.400 0.201 0.000 3.029 179 K HA 0.442 4.761 4.320 -0.000 0.000 0.169 179 K C -2.736 173.942 176.600 0.130 0.000 1.090 179 K CA -1.410 55.001 56.287 0.206 0.000 0.883 179 K CB 0.803 33.462 32.500 0.265 0.000 1.080 179 K HN 0.499 nan 8.250 nan 0.000 0.613 180 P HA 0.114 nan 4.420 nan 0.000 0.274 180 P C -0.867 176.480 177.300 0.079 0.000 1.256 180 P CA -0.358 62.791 63.100 0.081 0.000 0.795 180 P CB 0.583 32.332 31.700 0.083 0.000 1.038 181 N N -1.156 117.582 118.700 0.064 0.000 2.485 181 N HA 0.168 4.907 4.740 -0.000 0.000 0.280 181 N C 0.915 176.458 175.510 0.054 0.000 1.205 181 N CA -0.831 52.254 53.050 0.059 0.000 0.959 181 N CB 0.732 39.248 38.487 0.048 0.000 1.206 181 N HN 0.290 nan 8.380 nan 0.000 0.545 182 K N -0.641 119.787 120.400 0.048 0.000 2.113 182 K HA -0.201 4.119 4.320 -0.000 0.000 0.208 182 K C 0.031 176.647 176.600 0.027 0.000 1.047 182 K CA 1.805 58.116 56.287 0.040 0.000 0.928 182 K CB -0.256 32.266 32.500 0.036 0.000 0.716 182 K HN 0.588 nan 8.250 nan 0.000 0.446 183 D N 0.565 120.979 120.400 0.024 0.000 2.183 183 D HA -0.104 4.536 4.640 -0.000 0.000 0.203 183 D C 1.645 177.953 176.300 0.014 0.000 0.969 183 D CA 0.886 54.894 54.000 0.014 0.000 0.842 183 D CB -0.037 40.771 40.800 0.013 0.000 0.957 183 D HN 0.419 nan 8.370 nan 0.000 0.484 184 E N 0.507 120.722 120.200 0.025 0.000 2.106 184 E HA -0.064 4.285 4.350 -0.000 0.000 0.192 184 E C 2.325 178.953 176.600 0.047 0.000 0.984 184 E CA 0.284 56.700 56.400 0.026 0.000 0.806 184 E CB 0.006 29.725 29.700 0.031 0.000 0.750 184 E HN 0.258 nan 8.360 nan 0.000 0.458 185 L N 1.070 122.337 121.223 0.074 0.000 2.046 185 L HA -0.214 4.126 4.340 -0.000 0.000 0.208 185 L C 2.375 179.289 176.870 0.072 0.000 1.077 185 L CA 1.292 56.212 54.840 0.135 0.000 0.747 185 L CB -0.456 41.653 42.059 0.083 0.000 0.896 185 L HN 0.162 nan 8.230 nan 0.000 0.432 186 E N -0.347 119.846 120.200 -0.013 0.000 2.118 186 E HA -0.197 4.153 4.350 -0.000 0.000 0.195 186 E C 2.233 178.815 176.600 -0.031 0.000 0.992 186 E CA 1.409 57.776 56.400 -0.055 0.000 0.804 186 E CB -0.055 29.620 29.700 -0.042 0.000 0.741 186 E HN 0.331 nan 8.360 nan 0.000 0.458 187 V N 1.097 121.001 119.914 -0.016 0.000 2.283 187 V HA -0.260 3.860 4.120 -0.000 0.000 0.243 187 V C 2.324 178.383 176.094 -0.059 0.000 1.039 187 V CA 1.597 63.878 62.300 -0.031 0.000 1.016 187 V CB -0.429 31.378 31.823 -0.028 0.000 0.650 187 V HN 0.243 nan 8.190 nan 0.000 0.449 188 M N -0.741 118.816 119.600 -0.071 0.000 2.089 188 M HA -0.217 4.263 4.480 -0.000 0.000 0.257 188 M C 1.782 177.866 176.300 -0.361 0.000 1.071 188 M CA 2.334 57.490 55.300 -0.239 0.000 1.096 188 M CB -0.394 32.025 32.600 -0.301 0.000 1.330 188 M HN 0.308 nan 8.290 nan 0.000 0.403 189 F N -0.988 118.895 119.950 -0.112 0.000 2.695 189 F HA 0.210 4.737 4.527 -0.000 0.000 0.303 189 F C 0.685 176.409 175.800 -0.126 0.000 1.091 189 F CA -0.336 57.591 58.000 -0.122 0.000 1.300 189 F CB -0.362 38.488 39.000 -0.250 0.000 1.071 189 F HN 0.175 nan 8.300 nan 0.000 0.578 190 N N 1.227 119.931 118.700 0.006 0.000 2.714 190 N HA -0.230 4.509 4.740 -0.000 0.000 0.252 190 N C -0.425 175.074 175.510 -0.018 0.000 1.014 190 N CA 1.125 54.169 53.050 -0.010 0.000 0.735 190 N CB -0.725 37.760 38.487 -0.002 0.000 0.924 190 N HN 0.304 nan 8.380 nan 0.000 0.540 191 T N -1.380 113.130 114.554 -0.074 0.000 2.843 191 T HA 0.590 4.940 4.350 -0.000 0.000 0.302 191 T C -0.531 174.102 174.700 -0.111 0.000 1.232 191 T CA -0.039 62.002 62.100 -0.098 0.000 1.009 191 T CB 1.055 69.824 68.868 -0.166 0.000 1.254 191 T HN 0.282 nan 8.240 nan 0.000 0.504 192 T N 1.020 115.538 114.554 -0.060 0.000 2.761 192 T HA 0.569 4.919 4.350 -0.000 0.000 0.296 192 T C -0.180 174.494 174.700 -0.042 0.000 0.934 192 T CA -0.534 61.542 62.100 -0.041 0.000 1.091 192 T CB 0.271 69.134 68.868 -0.008 0.000 0.896 192 T HN 0.372 nan 8.240 nan 0.000 0.515 193 V N 4.768 124.654 119.914 -0.047 0.000 2.333 193 V HA 0.385 4.504 4.120 -0.000 0.000 0.274 193 V C 0.241 176.346 176.094 0.018 0.000 1.028 193 V CA -0.661 61.636 62.300 -0.006 0.000 0.851 193 V CB 0.433 32.242 31.823 -0.023 0.000 1.000 193 V HN 1.065 nan 8.190 nan 0.000 0.456 194 N N 2.196 120.916 118.700 0.034 0.000 2.301 194 N HA 0.201 4.941 4.740 -0.000 0.000 0.247 194 N C -0.463 175.064 175.510 0.029 0.000 1.347 194 N CA -0.107 52.959 53.050 0.027 0.000 0.844 194 N CB 1.106 39.606 38.487 0.021 0.000 1.332 194 N HN 0.705 nan 8.380 nan 0.000 0.494 195 S N -1.668 114.053 115.700 0.035 0.000 2.565 195 S HA 0.306 4.776 4.470 -0.000 0.000 0.269 195 S C -0.399 174.218 174.600 0.030 0.000 1.153 195 S CA -0.805 57.412 58.200 0.029 0.000 0.835 195 S CB 1.760 64.974 63.200 0.023 0.000 1.122 195 S HN -0.178 nan 8.310 nan 0.000 0.462 196 D N 1.343 121.758 120.400 0.025 0.000 2.178 196 D HA 0.006 4.646 4.640 -0.000 0.000 0.201 196 D C 2.059 178.364 176.300 0.009 0.000 0.980 196 D CA 1.696 55.710 54.000 0.024 0.000 0.842 196 D CB -0.517 40.299 40.800 0.027 0.000 0.948 196 D HN 0.703 nan 8.370 nan 0.000 0.472 197 A N 0.903 123.724 122.820 0.001 0.000 1.930 197 A HA -0.155 4.165 4.320 -0.000 0.000 0.217 197 A C 1.882 179.445 177.584 -0.035 0.000 1.175 197 A CA 1.283 53.307 52.037 -0.021 0.000 0.627 197 A CB -0.164 18.823 19.000 -0.022 0.000 0.815 197 A HN -0.003 nan 8.150 nan 0.000 0.443 198 D N -0.285 120.117 120.400 0.004 0.000 2.149 198 D HA -0.075 4.565 4.640 -0.000 0.000 0.201 198 D C 2.108 178.462 176.300 0.089 0.000 0.972 198 D CA 1.194 55.225 54.000 0.051 0.000 0.835 198 D CB -0.151 40.724 40.800 0.124 0.000 0.966 198 D HN 0.194 nan 8.370 nan 0.000 0.476 199 V N 1.514 121.462 119.914 0.057 0.000 2.287 199 V HA -0.242 3.878 4.120 -0.000 0.000 0.248 199 V C 2.553 178.641 176.094 -0.010 0.000 1.053 199 V CA 1.186 63.515 62.300 0.047 0.000 1.027 199 V CB -0.380 31.465 31.823 0.036 0.000 0.646 199 V HN 0.192 nan 8.190 nan 0.000 0.447 200 I N -0.116 120.427 120.570 -0.044 0.000 2.208 200 I HA -0.311 3.859 4.170 -0.000 0.000 0.245 200 I C 2.571 178.601 176.117 -0.146 0.000 1.097 200 I CA 2.056 63.304 61.300 -0.085 0.000 1.363 200 I CB -0.514 37.441 38.000 -0.074 0.000 1.051 200 I HN 0.299 nan 8.210 nan 0.000 0.413 201 K N 0.677 120.950 120.400 -0.212 0.000 2.026 201 K HA -0.204 4.116 4.320 -0.000 0.000 0.208 201 K C 2.188 178.453 176.600 -0.559 0.000 1.048 201 K CA 1.783 57.829 56.287 -0.402 0.000 0.929 201 K CB -0.166 32.002 32.500 -0.553 0.000 0.713 201 K HN 0.217 nan 8.250 nan 0.000 0.439 202 Y N -0.210 119.895 120.300 -0.326 0.000 2.420 202 Y HA 0.097 4.647 4.550 -0.000 0.000 0.292 202 Y C 2.378 178.061 175.900 -0.362 0.000 1.119 202 Y CA 0.970 58.703 58.100 -0.611 0.000 1.229 202 Y CB -0.457 37.542 38.460 -0.769 0.000 1.026 202 Y HN 0.210 nan 8.280 nan 0.000 0.554 203 G N -0.169 108.587 108.800 -0.073 0.000 2.408 203 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.217 203 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.217 203 G C 1.758 176.619 174.900 -0.064 0.000 1.150 203 G CA 0.668 45.744 45.100 -0.040 0.000 0.776 203 G HN 0.271 nan 8.290 nan 0.000 0.542 204 R N -0.361 120.071 120.500 -0.112 0.000 2.148 204 R HA 0.203 4.543 4.340 -0.000 0.000 0.223 204 R C 2.445 178.710 176.300 -0.059 0.000 1.088 204 R CA 0.408 56.450 56.100 -0.097 0.000 0.985 204 R CB -0.232 29.997 30.300 -0.118 0.000 0.880 204 R HN 0.362 nan 8.270 nan 0.000 0.451 205 L N 0.242 121.418 121.223 -0.078 0.000 2.141 205 L HA -0.150 4.189 4.340 -0.000 0.000 0.209 205 L C 2.068 179.042 176.870 0.175 0.000 1.094 205 L CA 0.937 55.797 54.840 0.033 0.000 0.763 205 L CB -0.244 41.824 42.059 0.016 0.000 0.908 205 L HN 0.254 nan 8.230 nan 0.000 0.437 206 L N -1.209 120.137 121.223 0.206 0.000 2.141 206 L HA -0.159 4.181 4.340 -0.000 0.000 0.209 206 L C 2.479 179.410 176.870 0.101 0.000 1.094 206 L CA 0.577 55.536 54.840 0.199 0.000 0.763 206 L CB -0.403 41.777 42.059 0.201 0.000 0.908 206 L HN 0.053 nan 8.230 nan 0.000 0.437 207 V N -0.207 119.738 119.914 0.053 0.000 2.343 207 V HA -0.283 3.837 4.120 -0.000 0.000 0.247 207 V C 2.018 178.140 176.094 0.047 0.000 1.051 207 V CA 1.836 64.154 62.300 0.031 0.000 1.036 207 V CB -0.483 31.330 31.823 -0.018 0.000 0.654 207 V HN 0.420 nan 8.190 nan 0.000 0.451 208 D N 0.137 120.563 120.400 0.043 0.000 2.182 208 D HA -0.138 4.502 4.640 -0.000 0.000 0.201 208 D C 2.096 178.434 176.300 0.063 0.000 0.986 208 D CA 1.080 55.107 54.000 0.046 0.000 0.847 208 D CB -0.177 40.648 40.800 0.041 0.000 0.942 208 D HN 0.441 nan 8.370 nan 0.000 0.467 209 K N -0.894 119.551 120.400 0.075 0.000 2.426 209 K HA 0.219 4.539 4.320 -0.000 0.000 0.193 209 K C 1.256 177.882 176.600 0.043 0.000 1.028 209 K CA 0.691 57.011 56.287 0.055 0.000 1.047 209 K CB 1.251 33.785 32.500 0.057 0.000 0.821 209 K HN 0.209 nan 8.250 nan 0.000 0.513 210 G N 0.778 109.631 108.800 0.088 0.000 3.110 210 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.205 210 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.205 210 G C 0.054 175.070 174.900 0.194 0.000 1.019 210 G CA -0.207 44.986 45.100 0.156 0.000 0.826 210 G HN 0.333 nan 8.290 nan 0.000 0.481 211 A N 0.863 123.752 122.820 0.114 0.000 2.520 211 A HA 0.527 4.846 4.320 -0.000 0.000 0.245 211 A C 1.278 178.922 177.584 0.101 0.000 1.072 211 A CA 1.211 53.313 52.037 0.107 0.000 0.761 211 A CB 0.261 19.309 19.000 0.080 0.000 1.004 211 A HN 0.475 nan 8.150 nan 0.000 0.499 212 Q N 0.892 120.764 119.800 0.119 0.000 2.123 212 Q HA -0.017 4.323 4.340 -0.000 0.000 0.199 212 Q C 0.604 176.635 176.000 0.052 0.000 0.966 212 Q CA 1.423 57.282 55.803 0.093 0.000 0.845 212 Q CB -0.016 28.794 28.738 0.121 0.000 0.907 212 Q HN 0.970 nan 8.270 nan 0.000 0.439 213 S N -1.487 114.248 115.700 0.058 0.000 2.550 213 S HA 0.596 5.066 4.470 -0.000 0.000 0.270 213 S C -1.009 173.555 174.600 -0.060 0.000 1.145 213 S CA -1.044 57.095 58.200 -0.103 0.000 0.852 213 S CB 2.062 65.214 63.200 -0.080 0.000 1.119 213 S HN -0.086 nan 8.310 nan 0.000 0.465 214 V N 2.262 122.015 119.914 -0.269 0.000 2.588 214 V HA 0.544 4.664 4.120 -0.000 0.000 0.304 214 V C -0.692 175.260 176.094 -0.237 0.000 1.042 214 V CA -0.679 61.545 62.300 -0.127 0.000 0.877 214 V CB 1.608 33.379 31.823 -0.086 0.000 0.996 214 V HN 0.928 nan 8.190 nan 0.000 0.425 215 I N 4.296 124.843 120.570 -0.039 0.000 2.330 215 I HA 0.378 4.547 4.170 -0.000 0.000 0.289 215 I C -0.507 175.652 176.117 0.069 0.000 1.001 215 I CA -0.708 60.588 61.300 -0.007 0.000 1.193 215 I CB 1.853 39.923 38.000 0.117 0.000 1.345 215 I HN 0.292 nan 8.210 nan 0.000 0.461 216 V N 5.692 125.638 119.914 0.053 0.000 2.334 216 V HA 0.120 4.240 4.120 -0.000 0.000 0.267 216 V C 0.578 176.743 176.094 0.117 0.000 1.040 216 V CA -0.291 62.057 62.300 0.079 0.000 0.866 216 V CB 1.237 33.091 31.823 0.052 0.000 1.019 216 V HN 0.815 nan 8.190 nan 0.000 0.468 217 S N 5.332 121.099 115.700 0.113 0.000 2.531 217 S HA 0.375 4.845 4.470 -0.000 0.000 0.279 217 S C 0.554 175.200 174.600 0.076 0.000 1.305 217 S CA -0.287 57.974 58.200 0.102 0.000 1.058 217 S CB 0.378 63.630 63.200 0.087 0.000 0.899 217 S HN 0.613 nan 8.310 nan 0.000 0.493 218 L N 4.725 125.989 121.223 0.069 0.000 2.858 218 L HA 0.418 4.758 4.340 -0.000 0.000 0.251 218 L C 1.313 178.206 176.870 0.039 0.000 1.149 218 L CA 0.090 54.962 54.840 0.054 0.000 0.955 218 L CB -0.528 41.567 42.059 0.059 0.000 1.289 218 L HN 1.037 nan 8.230 nan 0.000 0.542 219 G N 0.619 109.438 108.800 0.032 0.000 2.484 219 G HA2 -0.254 3.705 3.960 -0.000 0.000 0.225 219 G HA3 -0.254 3.705 3.960 -0.000 0.000 0.225 219 G C 0.684 175.591 174.900 0.012 0.000 1.250 219 G CA -0.254 44.859 45.100 0.022 0.000 0.926 219 G HN 0.182 nan 8.290 nan 0.000 0.581 220 G N -0.418 108.395 108.800 0.021 0.000 2.625 220 G HA2 0.185 4.145 3.960 -0.000 0.000 0.214 220 G HA3 0.185 4.145 3.960 -0.000 0.000 0.214 220 G C 0.863 175.780 174.900 0.027 0.000 1.132 220 G CA 1.626 46.743 45.100 0.028 0.000 0.782 220 G HN 0.611 nan 8.290 nan 0.000 0.538 221 D N 0.452 120.868 120.400 0.026 0.000 2.319 221 D HA 0.334 4.974 4.640 -0.000 0.000 0.230 221 D C 1.687 178.003 176.300 0.026 0.000 1.094 221 D CA 0.891 54.908 54.000 0.028 0.000 0.856 221 D CB 0.191 41.010 40.800 0.032 0.000 0.915 221 D HN 0.401 nan 8.370 nan 0.000 0.517 222 G N 0.280 109.086 108.800 0.011 0.000 2.481 222 G HA2 0.181 4.141 3.960 -0.000 0.000 0.230 222 G HA3 0.181 4.141 3.960 -0.000 0.000 0.230 222 G C -0.485 174.439 174.900 0.040 0.000 1.210 222 G CA -0.163 44.936 45.100 -0.003 0.000 0.936 222 G HN 0.802 nan 8.290 nan 0.000 0.583 223 A N -1.453 121.431 122.820 0.107 0.000 2.597 223 A HA 0.752 5.072 4.320 -0.000 0.000 0.292 223 A C -1.159 176.703 177.584 0.463 0.000 1.057 223 A CA 0.049 52.242 52.037 0.260 0.000 0.674 223 A CB 0.959 20.141 19.000 0.303 0.000 1.278 223 A HN 1.571 nan 8.150 nan 0.000 0.416 224 I N 1.102 121.871 120.570 0.332 0.000 2.465 224 I HA 0.374 4.544 4.170 -0.000 0.000 0.291 224 I C -0.974 175.043 176.117 -0.167 0.000 1.014 224 I CA -0.579 60.805 61.300 0.141 0.000 1.093 224 I CB 1.912 39.947 38.000 0.058 0.000 1.267 224 I HN 0.754 nan 8.210 nan 0.000 0.431 225 Y N 7.548 127.400 120.300 -0.747 0.000 2.320 225 Y HA 0.697 5.246 4.550 -0.000 0.000 0.334 225 Y C -1.036 174.639 175.900 -0.376 0.000 1.055 225 Y CA -0.526 57.087 58.100 -0.811 0.000 1.143 225 Y CB 0.927 38.562 38.460 -1.376 0.000 1.193 225 Y HN 0.369 nan 8.280 nan 0.000 0.477 226 I N 6.052 126.073 120.570 -0.915 0.000 2.466 226 I HA 0.344 4.513 4.170 -0.000 0.000 0.289 226 I C -0.637 175.036 176.117 -0.740 0.000 1.026 226 I CA -0.475 60.467 61.300 -0.595 0.000 1.078 226 I CB 1.603 39.424 38.000 -0.298 0.000 1.249 226 I HN 0.594 nan 8.210 nan 0.000 0.429 227 D N 2.827 123.004 120.400 -0.372 0.000 2.506 227 D HA 0.308 4.948 4.640 -0.000 0.000 0.254 227 D C 0.787 177.036 176.300 -0.086 0.000 1.089 227 D CA -0.619 53.285 54.000 -0.160 0.000 1.050 227 D CB 1.942 42.788 40.800 0.077 0.000 1.221 227 D HN 0.404 nan 8.370 nan 0.000 0.589 228 K N 0.009 120.387 120.400 -0.038 0.000 2.283 228 K HA -0.104 4.216 4.320 -0.000 0.000 0.202 228 K C 0.964 177.553 176.600 -0.019 0.000 1.048 228 K CA 1.278 57.549 56.287 -0.027 0.000 0.948 228 K CB 0.286 32.778 32.500 -0.014 0.000 0.742 228 K HN 0.482 nan 8.250 nan 0.000 0.458 229 E N -0.914 119.285 120.200 -0.001 0.000 2.606 229 E HA 0.172 4.522 4.350 -0.000 0.000 0.224 229 E C 0.435 177.043 176.600 0.013 0.000 0.930 229 E CA -0.227 56.176 56.400 0.004 0.000 1.125 229 E CB 0.521 30.227 29.700 0.009 0.000 1.123 229 E HN 0.090 nan 8.360 nan 0.000 0.522 230 I N 1.734 122.323 120.570 0.032 0.000 2.894 230 I HA 0.323 4.493 4.170 -0.000 0.000 0.302 230 I C -1.646 174.502 176.117 0.052 0.000 1.188 230 I CA -0.823 60.507 61.300 0.048 0.000 1.014 230 I CB 2.370 40.413 38.000 0.073 0.000 1.242 230 I HN 0.145 nan 8.210 nan 0.000 0.430 231 S N 6.458 122.180 115.700 0.037 0.000 2.548 231 S HA 0.775 5.244 4.470 -0.000 0.000 0.286 231 S C -0.985 173.648 174.600 0.056 0.000 1.098 231 S CA -0.696 57.523 58.200 0.032 0.000 0.930 231 S CB 2.046 65.229 63.200 -0.029 0.000 1.070 231 S HN 0.460 nan 8.310 nan 0.000 0.480 232 I N 1.342 121.950 120.570 0.063 0.000 2.608 232 I HA 0.546 4.716 4.170 -0.000 0.000 0.295 232 I C -0.653 175.554 176.117 0.150 0.000 1.049 232 I CA -0.776 60.574 61.300 0.084 0.000 1.063 232 I CB 2.377 40.419 38.000 0.069 0.000 1.248 232 I HN 0.637 nan 8.210 nan 0.000 0.424 233 K N 4.661 125.171 120.400 0.183 0.000 2.307 233 K HA 0.795 5.115 4.320 -0.000 0.000 0.263 233 K C -1.149 175.584 176.600 0.221 0.000 0.973 233 K CA -0.268 56.145 56.287 0.209 0.000 0.846 233 K CB 1.672 34.239 32.500 0.111 0.000 1.100 233 K HN 0.682 nan 8.250 nan 0.000 0.438 234 A N 3.795 126.761 122.820 0.244 0.000 2.303 234 A HA 0.595 4.915 4.320 -0.000 0.000 0.320 234 A C -1.167 176.408 177.584 -0.015 0.000 1.192 234 A CA -0.741 51.306 52.037 0.017 0.000 0.821 234 A CB 1.213 20.015 19.000 -0.329 0.000 1.188 234 A HN 0.490 nan 8.150 nan 0.000 0.492 235 V N 5.233 125.134 119.914 -0.022 0.000 2.384 235 V HA 0.239 4.359 4.120 -0.000 0.000 0.287 235 V C 0.166 176.238 176.094 -0.037 0.000 1.020 235 V CA -0.858 61.432 62.300 -0.016 0.000 0.850 235 V CB 1.291 33.118 31.823 0.008 0.000 0.987 235 V HN 1.039 nan 8.190 nan 0.000 0.436 236 N N 6.155 124.830 118.700 -0.042 0.000 2.493 236 N HA 0.455 5.195 4.740 -0.000 0.000 0.275 236 N C -2.705 172.819 175.510 0.022 0.000 1.186 236 N CA -1.347 51.678 53.050 -0.042 0.000 0.978 236 N CB 1.534 39.968 38.487 -0.089 0.000 1.184 236 N HN 0.313 nan 8.380 nan 0.000 0.487 237 P HA 0.110 nan 4.420 nan 0.000 0.275 237 P C -0.771 176.661 177.300 0.220 0.000 1.228 237 P CA -0.063 63.108 63.100 0.118 0.000 0.786 237 P CB 0.772 32.553 31.700 0.136 0.000 0.927 238 Q N 0.160 120.048 119.800 0.147 0.000 2.368 238 Q HA 0.633 4.973 4.340 -0.000 0.000 0.237 238 Q C 0.558 176.573 176.000 0.026 0.000 0.987 238 Q CA 0.731 56.617 55.803 0.139 0.000 0.896 238 Q CB 0.676 29.445 28.738 0.052 0.000 1.241 238 Q HN 0.825 nan 8.270 nan 0.000 0.485 239 G N 0.334 109.057 108.800 -0.128 0.000 2.355 239 G HA2 0.108 4.068 3.960 -0.000 0.000 0.296 239 G HA3 0.108 4.068 3.960 -0.000 0.000 0.296 239 G C -1.666 172.934 174.900 -0.500 0.000 1.507 239 G CA -1.073 43.682 45.100 -0.576 0.000 0.823 239 G HN 0.430 nan 8.290 nan 0.000 0.569 240 K N 0.738 120.879 120.400 -0.432 0.000 2.436 240 K HA 0.278 4.597 4.320 -0.000 0.000 0.282 240 K C 0.221 176.759 176.600 -0.103 0.000 1.044 240 K CA -0.142 56.022 56.287 -0.205 0.000 1.028 240 K CB 0.410 32.820 32.500 -0.150 0.000 0.919 240 K HN 0.249 nan 8.250 nan 0.000 0.474 241 V N 6.169 126.134 119.914 0.085 0.000 2.455 241 V HA -0.014 4.106 4.120 -0.000 0.000 0.273 241 V C 1.194 177.353 176.094 0.109 0.000 1.045 241 V CA -0.192 62.233 62.300 0.208 0.000 0.976 241 V CB 1.331 33.257 31.823 0.172 0.000 0.993 241 V HN 0.677 nan 8.190 nan 0.000 0.475 242 V N 3.711 123.698 119.914 0.121 0.000 2.581 242 V HA 0.214 4.334 4.120 -0.000 0.000 0.240 242 V C 0.598 176.720 176.094 0.047 0.000 1.054 242 V CA 0.711 63.050 62.300 0.064 0.000 1.076 242 V CB -0.084 31.773 31.823 0.057 0.000 0.748 242 V HN 0.913 nan 8.190 nan 0.000 0.474 243 N N -0.474 118.258 118.700 0.052 0.000 2.752 243 N HA 0.135 4.875 4.740 -0.000 0.000 0.268 243 N C 0.380 175.902 175.510 0.020 0.000 1.190 243 N CA 0.524 53.589 53.050 0.025 0.000 0.897 243 N CB 1.602 40.093 38.487 0.007 0.000 1.515 243 N HN 0.160 nan 8.380 nan 0.000 0.567 244 T N -1.070 113.494 114.554 0.017 0.000 3.148 244 T HA 0.094 4.444 4.350 -0.000 0.000 0.253 244 T C 0.577 175.278 174.700 0.002 0.000 1.134 244 T CA 0.028 62.132 62.100 0.007 0.000 1.051 244 T CB -0.264 68.610 68.868 0.011 0.000 0.959 244 T HN 0.154 nan 8.240 nan 0.000 0.525 245 V N 2.025 121.940 119.914 0.001 0.000 2.540 245 V HA 0.486 4.605 4.120 -0.000 0.000 0.297 245 V C 1.737 177.830 176.094 -0.002 0.000 1.024 245 V CA 0.710 63.011 62.300 0.001 0.000 1.105 245 V CB -0.372 31.447 31.823 -0.006 0.000 0.938 245 V HN 0.745 nan 8.190 nan 0.000 0.482 246 G N 3.896 112.700 108.800 0.007 0.000 2.258 246 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.233 246 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.233 246 G C 1.200 176.104 174.900 0.006 0.000 1.006 246 G CA 0.959 46.064 45.100 0.008 0.000 0.620 246 G HN 1.138 nan 8.290 nan 0.000 0.511 247 S N 0.675 116.372 115.700 -0.004 0.000 2.374 247 S HA 0.059 4.528 4.470 -0.000 0.000 0.227 247 S C 2.516 177.120 174.600 0.005 0.000 1.037 247 S CA 2.052 60.242 58.200 -0.017 0.000 1.024 247 S CB -1.061 62.119 63.200 -0.033 0.000 0.861 247 S HN 1.695 nan 8.310 nan 0.000 0.456 248 G N 2.224 111.040 108.800 0.026 0.000 2.421 248 G HA2 -0.185 3.774 3.960 -0.000 0.000 0.216 248 G HA3 -0.185 3.774 3.960 -0.000 0.000 0.216 248 G C 1.157 176.098 174.900 0.069 0.000 1.171 248 G CA 1.029 46.161 45.100 0.054 0.000 0.775 248 G HN 0.539 nan 8.290 nan 0.000 0.543 249 D N 0.913 121.347 120.400 0.056 0.000 2.123 249 D HA -0.096 4.544 4.640 -0.000 0.000 0.196 249 D C 2.830 179.164 176.300 0.056 0.000 0.992 249 D CA 1.404 55.440 54.000 0.059 0.000 0.833 249 D CB -0.346 40.481 40.800 0.045 0.000 0.954 249 D HN 0.294 nan 8.370 nan 0.000 0.455 250 S N 0.311 116.032 115.700 0.035 0.000 2.345 250 S HA -0.114 4.355 4.470 -0.000 0.000 0.220 250 S C 2.199 176.819 174.600 0.033 0.000 1.031 250 S CA 1.410 59.622 58.200 0.021 0.000 0.996 250 S CB -0.527 62.667 63.200 -0.009 0.000 0.882 250 S HN 0.293 nan 8.310 nan 0.000 0.445 251 T N 2.652 117.229 114.554 0.037 0.000 2.607 251 T HA -0.116 4.234 4.350 -0.000 0.000 0.267 251 T C 1.988 176.764 174.700 0.126 0.000 1.049 251 T CA 1.547 63.678 62.100 0.053 0.000 1.162 251 T CB -0.722 68.184 68.868 0.063 0.000 0.863 251 T HN 0.169 nan 8.240 nan 0.000 0.424 252 V N 1.858 121.886 119.914 0.190 0.000 2.250 252 V HA -0.274 3.846 4.120 -0.000 0.000 0.250 252 V C 2.892 179.137 176.094 0.252 0.000 1.060 252 V CA 2.047 64.533 62.300 0.310 0.000 1.030 252 V CB -1.287 30.675 31.823 0.233 0.000 0.643 252 V HN 0.595 nan 8.190 nan 0.000 0.445 253 A N 0.111 123.014 122.820 0.139 0.000 1.930 253 A HA -0.036 4.284 4.320 -0.000 0.000 0.217 253 A C 2.395 180.026 177.584 0.079 0.000 1.175 253 A CA 1.818 53.913 52.037 0.097 0.000 0.627 253 A CB -1.133 17.900 19.000 0.055 0.000 0.815 253 A HN 0.559 nan 8.150 nan 0.000 0.443 254 G N -0.615 108.220 108.800 0.058 0.000 2.421 254 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.216 254 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.216 254 G C 1.515 176.436 174.900 0.034 0.000 1.171 254 G CA 1.507 46.622 45.100 0.024 0.000 0.775 254 G HN 0.423 nan 8.290 nan 0.000 0.543 255 M N 0.531 120.167 119.600 0.060 0.000 2.065 255 M HA -0.041 4.439 4.480 -0.000 0.000 0.259 255 M C 2.581 178.942 176.300 0.102 0.000 1.069 255 M CA 1.354 56.673 55.300 0.031 0.000 1.110 255 M CB -0.546 31.990 32.600 -0.107 0.000 1.328 255 M HN 0.034 nan 8.290 nan 0.000 0.405 256 V N 0.443 120.488 119.914 0.217 0.000 2.255 256 V HA -0.294 3.825 4.120 -0.000 0.000 0.247 256 V C 2.570 178.722 176.094 0.096 0.000 1.051 256 V CA 1.999 64.420 62.300 0.203 0.000 1.018 256 V CB -1.831 30.105 31.823 0.187 0.000 0.641 256 V HN 0.660 nan 8.190 nan 0.000 0.445 257 A N 0.548 123.406 122.820 0.064 0.000 1.908 257 A HA -0.160 4.160 4.320 -0.000 0.000 0.218 257 A C 2.431 180.026 177.584 0.019 0.000 1.181 257 A CA 2.191 54.244 52.037 0.028 0.000 0.627 257 A CB -1.341 17.669 19.000 0.016 0.000 0.818 257 A HN 0.558 nan 8.150 nan 0.000 0.445 258 G N -0.140 108.671 108.800 0.018 0.000 2.418 258 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.217 258 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.217 258 G C 1.527 176.430 174.900 0.005 0.000 1.158 258 G CA 1.157 46.257 45.100 0.001 0.000 0.771 258 G HN 0.501 nan 8.290 nan 0.000 0.545 259 I N 1.333 121.918 120.570 0.026 0.000 2.163 259 I HA -0.123 4.047 4.170 -0.000 0.000 0.240 259 I C 3.296 179.430 176.117 0.028 0.000 1.081 259 I CA 0.993 62.314 61.300 0.034 0.000 1.353 259 I CB -0.288 37.760 38.000 0.080 0.000 1.054 259 I HN 0.222 nan 8.210 nan 0.000 0.407 260 A N 0.417 123.255 122.820 0.031 0.000 1.978 260 A HA -0.214 4.106 4.320 -0.000 0.000 0.220 260 A C 2.285 179.870 177.584 0.002 0.000 1.170 260 A CA 2.198 54.244 52.037 0.014 0.000 0.636 260 A CB -0.665 18.339 19.000 0.006 0.000 0.810 260 A HN 0.531 nan 8.150 nan 0.000 0.448 261 S N -2.256 113.444 115.700 0.001 0.000 2.572 261 S HA 0.427 4.897 4.470 -0.000 0.000 0.228 261 S C 1.139 175.735 174.600 -0.006 0.000 0.963 261 S CA 0.954 59.150 58.200 -0.005 0.000 0.939 261 S CB -0.206 62.989 63.200 -0.008 0.000 0.804 261 S HN 1.953 nan 8.310 nan 0.000 0.480 262 G N 1.071 109.869 108.800 -0.004 0.000 2.132 262 G HA2 -0.197 3.762 3.960 -0.000 0.000 0.234 262 G HA3 -0.197 3.762 3.960 -0.000 0.000 0.234 262 G C -0.075 174.818 174.900 -0.011 0.000 0.989 262 G CA 0.100 45.197 45.100 -0.006 0.000 0.676 262 G HN 0.538 nan 8.290 nan 0.000 0.522 263 L N 1.512 122.727 121.223 -0.014 0.000 2.452 263 L HA 0.456 4.795 4.340 -0.000 0.000 0.267 263 L C 1.689 178.541 176.870 -0.030 0.000 1.188 263 L CA 0.084 54.911 54.840 -0.022 0.000 0.821 263 L CB 0.806 42.850 42.059 -0.025 0.000 1.102 263 L HN 0.498 nan 8.230 nan 0.000 0.470 264 S N 1.074 116.751 115.700 -0.038 0.000 2.576 264 S HA 0.128 4.598 4.470 -0.000 0.000 0.272 264 S C 1.217 175.763 174.600 -0.089 0.000 1.352 264 S CA -0.575 57.593 58.200 -0.054 0.000 1.021 264 S CB 0.722 63.893 63.200 -0.049 0.000 0.887 264 S HN 0.511 nan 8.310 nan 0.000 0.542 265 I N 1.244 121.732 120.570 -0.137 0.000 2.118 265 I HA -0.261 3.909 4.170 -0.000 0.000 0.241 265 I C 2.639 178.600 176.117 -0.260 0.000 1.070 265 I CA 2.026 63.160 61.300 -0.277 0.000 1.327 265 I CB -0.636 37.119 38.000 -0.408 0.000 1.034 265 I HN 0.722 nan 8.210 nan 0.000 0.405 266 E N 0.823 120.920 120.200 -0.172 0.000 2.049 266 E HA -0.243 4.107 4.350 -0.000 0.000 0.198 266 E C 2.164 178.754 176.600 -0.017 0.000 1.007 266 E CA 1.380 57.738 56.400 -0.071 0.000 0.809 266 E CB -0.125 29.549 29.700 -0.043 0.000 0.749 266 E HN 0.289 nan 8.360 nan 0.000 0.450 267 K N -0.140 120.236 120.400 -0.040 0.000 2.167 267 K HA 0.097 4.417 4.320 -0.000 0.000 0.203 267 K C 2.054 178.629 176.600 -0.041 0.000 1.052 267 K CA 0.918 57.183 56.287 -0.037 0.000 0.956 267 K CB -0.087 32.392 32.500 -0.035 0.000 0.735 267 K HN 0.142 nan 8.250 nan 0.000 0.451 268 A N 0.936 123.729 122.820 -0.044 0.000 1.898 268 A HA -0.152 4.167 4.320 -0.000 0.000 0.216 268 A C 2.001 179.578 177.584 -0.012 0.000 1.181 268 A CA 0.979 52.993 52.037 -0.038 0.000 0.620 268 A CB -0.603 18.365 19.000 -0.053 0.000 0.819 268 A HN 0.256 nan 8.150 nan 0.000 0.442 269 F N 0.786 120.617 119.950 -0.199 0.000 2.134 269 F HA -0.184 4.343 4.527 -0.000 0.000 0.299 269 F C 2.432 178.168 175.800 -0.108 0.000 1.097 269 F CA 2.010 59.904 58.000 -0.177 0.000 1.264 269 F CB -0.617 38.249 39.000 -0.223 0.000 1.001 269 F HN 0.440 nan 8.300 nan 0.000 0.479 270 Q N 0.048 119.735 119.800 -0.187 0.000 2.061 270 Q HA -0.312 4.028 4.340 -0.000 0.000 0.204 270 Q C 2.395 178.272 176.000 -0.204 0.000 0.984 270 Q CA 2.094 57.751 55.803 -0.244 0.000 0.846 270 Q CB -0.436 28.229 28.738 -0.122 0.000 0.902 270 Q HN 0.658 nan 8.270 nan 0.000 0.421 271 Q N -0.256 119.467 119.800 -0.127 0.000 2.061 271 Q HA -0.229 4.111 4.340 -0.000 0.000 0.204 271 Q C 1.973 177.905 176.000 -0.113 0.000 0.984 271 Q CA 1.836 57.581 55.803 -0.097 0.000 0.846 271 Q CB -0.327 28.377 28.738 -0.057 0.000 0.902 271 Q HN 0.501 nan 8.270 nan 0.000 0.421 272 A N -0.113 122.636 122.820 -0.118 0.000 1.873 272 A HA -0.216 4.104 4.320 -0.000 0.000 0.218 272 A C 2.240 179.731 177.584 -0.155 0.000 1.193 272 A CA 1.989 53.968 52.037 -0.096 0.000 0.629 272 A CB -1.063 17.913 19.000 -0.041 0.000 0.826 272 A HN 0.338 nan 8.150 nan 0.000 0.447 273 V N -0.331 119.404 119.914 -0.297 0.000 2.358 273 V HA -0.213 3.906 4.120 -0.000 0.000 0.246 273 V C 3.043 179.002 176.094 -0.224 0.000 1.047 273 V CA 1.911 64.028 62.300 -0.304 0.000 1.035 273 V CB -1.263 30.276 31.823 -0.473 0.000 0.658 273 V HN 0.646 nan 8.190 nan 0.000 0.452 274 A N -1.078 121.622 122.820 -0.200 0.000 1.933 274 A HA -0.253 4.067 4.320 -0.000 0.000 0.218 274 A C 2.374 179.872 177.584 -0.143 0.000 1.175 274 A CA 2.179 54.120 52.037 -0.159 0.000 0.628 274 A CB -1.062 17.868 19.000 -0.117 0.000 0.814 274 A HN 0.585 nan 8.150 nan 0.000 0.444 275 C N -1.154 118.077 119.300 -0.115 0.000 2.442 275 C HA 0.006 4.466 4.460 -0.000 0.000 0.279 275 C C 3.069 177.998 174.990 -0.102 0.000 1.237 275 C CA 0.790 59.757 59.018 -0.085 0.000 1.722 275 C CB -1.613 26.097 27.740 -0.049 0.000 2.056 275 C HN 0.693 nan 8.230 nan 0.000 0.469 276 G N -0.111 108.627 108.800 -0.104 0.000 2.469 276 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.220 276 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.220 276 G C 1.654 176.440 174.900 -0.190 0.000 1.136 276 G CA 1.862 46.897 45.100 -0.109 0.000 0.759 276 G HN 0.546 nan 8.290 nan 0.000 0.562 277 T N 1.445 115.834 114.554 -0.276 0.000 2.770 277 T HA 0.139 4.489 4.350 -0.000 0.000 0.263 277 T C 2.858 177.181 174.700 -0.628 0.000 1.039 277 T CA 1.332 63.117 62.100 -0.524 0.000 1.142 277 T CB -0.418 68.137 68.868 -0.521 0.000 0.868 277 T HN 0.380 nan 8.240 nan 0.000 0.435 278 A N 1.719 124.337 122.820 -0.337 0.000 1.859 278 A HA -0.212 4.108 4.320 -0.000 0.000 0.217 278 A C 2.550 180.073 177.584 -0.101 0.000 1.198 278 A CA 2.483 54.419 52.037 -0.167 0.000 0.629 278 A CB -1.549 17.403 19.000 -0.079 0.000 0.830 278 A HN 0.469 nan 8.150 nan 0.000 0.446 279 T N 0.345 114.842 114.554 -0.095 0.000 2.635 279 T HA -0.143 4.207 4.350 -0.000 0.000 0.267 279 T C 2.205 176.883 174.700 -0.037 0.000 1.040 279 T CA 2.148 64.218 62.100 -0.050 0.000 1.156 279 T CB -0.680 68.161 68.868 -0.044 0.000 0.863 279 T HN 0.697 nan 8.240 nan 0.000 0.430 280 A N 1.394 124.154 122.820 -0.099 0.000 1.892 280 A HA -0.112 4.208 4.320 -0.000 0.000 0.218 280 A C 1.891 179.552 177.584 0.128 0.000 1.188 280 A CA 1.668 53.676 52.037 -0.049 0.000 0.631 280 A CB -0.957 17.948 19.000 -0.158 0.000 0.822 280 A HN 0.481 nan 8.150 nan 0.000 0.447 281 F N 0.002 119.945 119.950 -0.011 0.000 2.604 281 F HA 0.144 4.671 4.527 -0.000 0.000 0.298 281 F C 0.788 176.580 175.800 -0.012 0.000 1.131 281 F CA -0.282 57.711 58.000 -0.012 0.000 1.457 281 F CB -0.895 38.098 39.000 -0.012 0.000 1.095 281 F HN 0.176 nan 8.300 nan 0.000 0.574 282 D N -0.948 119.546 120.400 0.157 0.000 2.268 282 D HA 0.206 4.846 4.640 -0.000 0.000 0.249 282 D C 1.023 177.350 176.300 0.044 0.000 1.008 282 D CA -0.181 53.868 54.000 0.081 0.000 0.939 282 D CB 1.430 42.261 40.800 0.051 0.000 1.170 282 D HN -0.129 nan 8.370 nan 0.000 0.468 283 E N 0.251 120.464 120.200 0.021 0.000 2.058 283 E HA -0.048 4.302 4.350 -0.000 0.000 0.194 283 E C 0.094 176.682 176.600 -0.021 0.000 0.997 283 E CA 1.690 58.090 56.400 -0.001 0.000 0.801 283 E CB 0.011 29.704 29.700 -0.012 0.000 0.746 283 E HN 0.582 nan 8.360 nan 0.000 0.450 284 D N -1.282 119.102 120.400 -0.026 0.000 2.707 284 D HA 0.277 4.917 4.640 -0.000 0.000 0.223 284 D C -0.364 175.922 176.300 -0.023 0.000 1.208 284 D CA -0.763 53.210 54.000 -0.045 0.000 1.081 284 D CB -0.087 40.666 40.800 -0.078 0.000 1.216 284 D HN -0.127 nan 8.370 nan 0.000 0.633 285 L N 0.591 121.800 121.223 -0.024 0.000 2.426 285 L HA 0.464 4.804 4.340 -0.000 0.000 0.271 285 L C 0.652 177.520 176.870 -0.003 0.000 1.169 285 L CA -0.886 53.948 54.840 -0.011 0.000 0.836 285 L CB 0.408 42.464 42.059 -0.004 0.000 1.112 285 L HN 0.492 nan 8.230 nan 0.000 0.465 286 A N 2.031 124.848 122.820 -0.005 0.000 2.498 286 A HA 0.356 4.675 4.320 -0.000 0.000 0.239 286 A C 0.562 178.149 177.584 0.005 0.000 1.068 286 A CA -0.277 51.760 52.037 0.000 0.000 0.766 286 A CB -0.044 18.948 19.000 -0.013 0.000 1.003 286 A HN 0.778 nan 8.150 nan 0.000 0.497 287 T N -0.077 114.483 114.554 0.010 0.000 2.828 287 T HA 0.309 4.659 4.350 -0.000 0.000 0.290 287 T C 1.138 175.842 174.700 0.006 0.000 1.019 287 T CA -0.050 62.056 62.100 0.011 0.000 1.031 287 T CB 0.728 69.605 68.868 0.015 0.000 1.001 287 T HN 0.689 nan 8.240 nan 0.000 0.531 288 R N 0.642 121.145 120.500 0.005 0.000 2.066 288 R HA -0.075 4.265 4.340 -0.000 0.000 0.232 288 R C 1.586 177.887 176.300 0.001 0.000 1.131 288 R CA 1.780 57.880 56.100 0.001 0.000 0.955 288 R CB -1.134 29.166 30.300 0.000 0.000 0.851 288 R HN 0.744 nan 8.270 nan 0.000 0.432 289 D N -0.010 120.393 120.400 0.005 0.000 2.263 289 D HA -0.064 4.576 4.640 -0.000 0.000 0.208 289 D C 1.512 177.819 176.300 0.011 0.000 0.971 289 D CA 1.393 55.397 54.000 0.007 0.000 0.867 289 D CB -0.161 40.644 40.800 0.008 0.000 0.929 289 D HN 0.421 nan 8.370 nan 0.000 0.492 290 A N 0.279 123.108 122.820 0.015 0.000 1.897 290 A HA -0.051 4.269 4.320 -0.000 0.000 0.215 290 A C 2.281 179.873 177.584 0.014 0.000 1.181 290 A CA 0.523 52.576 52.037 0.026 0.000 0.620 290 A CB -0.511 18.510 19.000 0.034 0.000 0.821 290 A HN 0.148 nan 8.150 nan 0.000 0.443 291 I N -0.083 120.485 120.570 -0.003 0.000 2.142 291 I HA -0.234 3.936 4.170 -0.000 0.000 0.240 291 I C 2.422 178.527 176.117 -0.020 0.000 1.078 291 I CA 1.382 62.669 61.300 -0.021 0.000 1.343 291 I CB -0.282 37.703 38.000 -0.024 0.000 1.046 291 I HN 0.263 nan 8.210 nan 0.000 0.405 292 E N 0.649 120.842 120.200 -0.012 0.000 2.110 292 E HA -0.255 4.095 4.350 -0.000 0.000 0.193 292 E C 2.042 178.638 176.600 -0.006 0.000 0.988 292 E CA 1.104 57.497 56.400 -0.012 0.000 0.804 292 E CB -0.248 29.448 29.700 -0.008 0.000 0.745 292 E HN 0.329 nan 8.360 nan 0.000 0.458 293 K N 0.877 121.279 120.400 0.004 0.000 2.032 293 K HA -0.057 4.263 4.320 -0.000 0.000 0.209 293 K C 2.092 178.702 176.600 0.016 0.000 1.048 293 K CA 0.968 57.263 56.287 0.013 0.000 0.927 293 K CB -0.207 32.308 32.500 0.026 0.000 0.712 293 K HN 0.062 nan 8.250 nan 0.000 0.441 294 I N 0.985 121.564 120.570 0.015 0.000 2.406 294 I HA -0.217 3.953 4.170 -0.000 0.000 0.249 294 I C 2.113 178.216 176.117 -0.022 0.000 1.122 294 I CA 1.104 62.410 61.300 0.010 0.000 1.431 294 I CB -0.285 37.711 38.000 -0.008 0.000 1.087 294 I HN 0.246 nan 8.210 nan 0.000 0.424 295 K N 0.733 121.111 120.400 -0.036 0.000 2.362 295 K HA -0.032 4.287 4.320 -0.000 0.000 0.200 295 K C 1.785 178.362 176.600 -0.039 0.000 1.046 295 K CA 1.268 57.523 56.287 -0.052 0.000 0.952 295 K CB -0.106 32.358 32.500 -0.059 0.000 0.753 295 K HN 0.071 nan 8.250 nan 0.000 0.466 296 S N 1.564 117.250 115.700 -0.022 0.000 2.406 296 S HA -0.073 4.397 4.470 -0.000 0.000 0.228 296 S C 1.549 176.142 174.600 -0.012 0.000 1.020 296 S CA 1.043 59.234 58.200 -0.015 0.000 0.965 296 S CB -0.029 63.166 63.200 -0.008 0.000 0.798 296 S HN 0.481 nan 8.310 nan 0.000 0.488 297 Q N 0.578 120.373 119.800 -0.007 0.000 2.425 297 Q HA 0.159 4.499 4.340 -0.000 0.000 0.204 297 Q C -0.225 175.769 176.000 -0.010 0.000 0.933 297 Q CA 0.177 55.981 55.803 0.002 0.000 0.939 297 Q CB 0.172 28.925 28.738 0.024 0.000 1.044 297 Q HN 0.248 nan 8.270 nan 0.000 0.513 298 V N 2.610 122.504 119.914 -0.033 0.000 2.432 298 V HA 0.101 4.221 4.120 -0.000 0.000 0.271 298 V C 0.461 176.527 176.094 -0.047 0.000 1.046 298 V CA -0.283 61.982 62.300 -0.058 0.000 0.945 298 V CB 1.009 32.767 31.823 -0.108 0.000 0.992 298 V HN 0.243 nan 8.190 nan 0.000 0.471 299 T N 4.045 118.578 114.554 -0.035 0.000 2.799 299 T HA 0.734 5.084 4.350 -0.000 0.000 0.286 299 T C -0.537 174.156 174.700 -0.013 0.000 0.973 299 T CA -0.510 61.579 62.100 -0.018 0.000 1.035 299 T CB 0.874 69.740 68.868 -0.004 0.000 0.932 299 T HN 0.322 nan 8.240 nan 0.000 0.469 300 I N 2.704 123.274 120.570 -0.001 0.000 2.392 300 I HA 0.547 4.717 4.170 -0.000 0.000 0.295 300 I C 0.368 176.507 176.117 0.036 0.000 0.985 300 I CA -0.561 60.756 61.300 0.029 0.000 1.221 300 I CB 1.904 39.920 38.000 0.027 0.000 1.366 300 I HN 0.715 nan 8.210 nan 0.000 0.467 301 S N 4.691 120.426 115.700 0.058 0.000 2.575 301 S HA 0.515 4.985 4.470 -0.000 0.000 0.278 301 S C -0.861 173.771 174.600 0.054 0.000 1.139 301 S CA -0.604 57.624 58.200 0.046 0.000 0.954 301 S CB 1.485 64.708 63.200 0.040 0.000 1.054 301 S HN 0.269 nan 8.310 nan 0.000 0.483 302 V N 7.046 126.982 119.914 0.036 0.000 2.470 302 V HA 0.231 4.351 4.120 -0.000 0.000 0.276 302 V C 1.177 177.287 176.094 0.027 0.000 1.040 302 V CA 0.114 62.432 62.300 0.031 0.000 1.008 302 V CB 0.731 32.565 31.823 0.018 0.000 0.990 302 V HN 0.935 nan 8.190 nan 0.000 0.477 303 L N 3.092 124.332 121.223 0.028 0.000 2.102 303 L HA 0.176 4.516 4.340 -0.000 0.000 0.202 303 L C 0.726 177.599 176.870 0.006 0.000 1.076 303 L CA 0.987 55.838 54.840 0.018 0.000 0.761 303 L CB 0.179 42.249 42.059 0.018 0.000 0.921 303 L HN 0.926 nan 8.230 nan 0.000 0.444 304 D N -2.288 118.114 120.400 0.003 0.000 2.615 304 D HA 0.431 5.071 4.640 -0.000 0.000 0.267 304 D C 0.124 176.424 176.300 -0.001 0.000 1.236 304 D CA 0.301 54.298 54.000 -0.004 0.000 0.839 304 D CB 1.125 41.915 40.800 -0.017 0.000 1.380 304 D HN 0.135 nan 8.370 nan 0.000 0.433 305 G N -0.763 108.034 108.800 -0.004 0.000 2.601 305 G HA2 0.367 4.327 3.960 -0.000 0.000 0.261 305 G HA3 0.367 4.327 3.960 -0.000 0.000 0.261 305 G C 0.027 174.929 174.900 0.004 0.000 1.289 305 G CA 1.595 46.694 45.100 -0.001 0.000 0.920 305 G HN 1.485 nan 8.290 nan 0.000 0.571 306 E N 0.000 120.204 120.200 0.006 0.000 2.725 306 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 306 E CA 0.000 56.403 56.400 0.005 0.000 0.976 306 E CB 0.000 29.701 29.700 0.001 0.000 0.812 306 E HN 0.000 nan 8.360 nan 0.000 0.440