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 1ecq_1_C DATA FIRST_RESID 4 DATA SEQUENCE QFTTPVVTEM QVIPVAGHDS MLMNLSGAHA PFFTRNIVII KDNSGHTGVG DATA SEQUENCE EIPGGEKIRK TLEDAIPLVV GKTLGEYKNV LTLVRNTFAD RDAGGRGLQT DATA SEQUENCE FDLRTTIHVV TGIEAAMLDL LGQHLGVNVA SLLGDGQQRS EVEMLGYLFF DATA SEQUENCE VGNRKATPLP YQSQPDDSCD WYRLRHEEAM TPDAVVRLAE AAYEKYGFND DATA SEQUENCE FKLKGGVLAG EEEAESIVAL AQRFPQARIT LDPNGAWSLN EAIKIGKYLK DATA SEQUENCE GSLAYAEDPC GAEQGFSGRE VMAEFRRATG LPTATNMIAT DWRQMGHTLS DATA SEQUENCE LQSVDIPLAD PHFWTMQGSV RVAQMCHEFG LTWGSHSNNH FDISLAMFTH DATA SEQUENCE VAAAAPGKIT AIDTHWIWQE GNQRLTKEPF EIKGGLVQVP EKPGLGVEID DATA SEQUENCE MDQVMKAHEL YQKHGLGARD DAMGMQYLIP GWTFDNKRPC MVR 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 4 Q HA 0.000 nan 4.340 nan 0.000 0.214 4 Q C 0.000 175.867 176.000 -0.222 0.000 1.003 4 Q CA 0.000 55.751 55.803 -0.086 0.000 1.022 4 Q CB 0.000 28.773 28.738 0.058 0.000 1.108 5 F N 2.386 122.355 119.950 0.033 0.000 2.679 5 F HA 0.405 4.944 4.527 0.021 0.000 0.354 5 F C -0.634 175.212 175.800 0.077 0.000 1.423 5 F CA -0.348 57.683 58.000 0.052 0.000 1.141 5 F CB 1.366 40.390 39.000 0.040 0.000 1.168 5 F HN 0.086 nan 8.300 nan 0.000 0.530 6 T N -0.852 113.809 114.554 0.178 0.000 2.817 6 T HA 0.242 4.605 4.350 0.021 0.000 0.293 6 T C 0.466 175.219 174.700 0.088 0.000 0.964 6 T CA -0.464 61.706 62.100 0.117 0.000 1.085 6 T CB 1.219 70.116 68.868 0.048 0.000 0.921 6 T HN 0.054 nan 8.240 nan 0.000 0.502 7 T N 6.125 120.665 114.554 -0.022 0.000 2.761 7 T HA 0.359 4.722 4.350 0.021 0.000 0.296 7 T C -1.991 172.575 174.700 -0.224 0.000 0.934 7 T CA -0.933 61.016 62.100 -0.252 0.000 1.091 7 T CB 0.439 69.226 68.868 -0.135 0.000 0.896 7 T HN 0.438 nan 8.240 nan 0.000 0.515 8 P HA 0.374 nan 4.420 nan 0.000 0.274 8 P C -0.705 176.524 177.300 -0.119 0.000 1.246 8 P CA -0.583 62.408 63.100 -0.181 0.000 0.795 8 P CB 0.648 32.240 31.700 -0.179 0.000 1.006 9 V N 1.640 121.509 119.914 -0.075 0.000 2.715 9 V HA 0.299 4.432 4.120 0.021 0.000 0.310 9 V C -0.471 175.605 176.094 -0.030 0.000 1.054 9 V CA -1.101 61.174 62.300 -0.042 0.000 0.928 9 V CB 2.195 34.001 31.823 -0.029 0.000 1.007 9 V HN 0.235 nan 8.190 nan 0.000 0.437 10 V N 5.910 125.817 119.914 -0.012 0.000 2.521 10 V HA 0.195 4.327 4.120 0.021 0.000 0.286 10 V C 1.472 177.563 176.094 -0.005 0.000 1.034 10 V CA 0.937 63.235 62.300 -0.003 0.000 1.045 10 V CB 0.818 32.648 31.823 0.012 0.000 0.974 10 V HN 1.120 nan 8.190 nan 0.000 0.480 11 T N 0.586 115.136 114.554 -0.007 0.000 2.990 11 T HA 0.265 4.628 4.350 0.021 0.000 0.249 11 T C 0.235 174.932 174.700 -0.004 0.000 1.039 11 T CA 0.254 62.350 62.100 -0.007 0.000 1.036 11 T CB 0.114 68.974 68.868 -0.013 0.000 0.994 11 T HN 0.854 nan 8.240 nan 0.000 0.489 12 E N 0.101 120.300 120.200 -0.002 0.000 2.419 12 E HA 0.498 4.861 4.350 0.021 0.000 0.285 12 E C -1.494 175.104 176.600 -0.003 0.000 1.079 12 E CA -0.957 55.441 56.400 -0.003 0.000 0.864 12 E CB 1.176 30.872 29.700 -0.007 0.000 1.216 12 E HN 0.262 nan 8.360 nan 0.000 0.428 13 M N 2.110 121.708 119.600 -0.004 0.000 2.619 13 M HA 0.459 4.952 4.480 0.021 0.000 0.297 13 M C -2.020 174.269 176.300 -0.019 0.000 1.229 13 M CA -0.342 54.954 55.300 -0.007 0.000 0.860 13 M CB 2.666 35.269 32.600 0.004 0.000 1.741 13 M HN 0.744 nan 8.290 nan 0.000 0.462 14 Q N 2.520 122.302 119.800 -0.029 0.000 2.479 14 Q HA 0.578 4.931 4.340 0.021 0.000 0.276 14 Q C -2.453 173.512 176.000 -0.059 0.000 0.989 14 Q CA -0.836 54.939 55.803 -0.046 0.000 0.864 14 Q CB 2.678 31.382 28.738 -0.057 0.000 1.444 14 Q HN 0.733 nan 8.270 nan 0.000 0.388 15 V N 4.761 124.631 119.914 -0.073 0.000 2.667 15 V HA 0.747 4.880 4.120 0.021 0.000 0.308 15 V C -1.219 174.792 176.094 -0.138 0.000 1.048 15 V CA -0.570 61.678 62.300 -0.087 0.000 0.928 15 V CB 1.580 33.362 31.823 -0.069 0.000 1.004 15 V HN 0.812 nan 8.190 nan 0.000 0.444 16 I N 7.601 128.073 120.570 -0.163 0.000 2.531 16 I HA 0.393 4.576 4.170 0.021 0.000 0.283 16 I C -2.690 173.285 176.117 -0.238 0.000 1.083 16 I CA -1.718 59.432 61.300 -0.249 0.000 1.071 16 I CB 2.461 40.291 38.000 -0.284 0.000 1.210 16 I HN 0.489 nan 8.210 nan 0.000 0.450 17 P HA 0.251 nan 4.420 nan 0.000 0.276 17 P C -0.673 176.335 177.300 -0.487 0.000 1.230 17 P CA -0.104 62.679 63.100 -0.529 0.000 0.776 17 P CB 1.573 32.691 31.700 -0.969 0.000 0.888 18 V N -0.711 118.956 119.914 -0.413 0.000 3.160 18 V HA 0.992 5.125 4.120 0.021 0.000 0.310 18 V C -1.077 174.975 176.094 -0.070 0.000 1.181 18 V CA -1.447 60.739 62.300 -0.190 0.000 1.047 18 V CB 1.630 33.346 31.823 -0.178 0.000 1.068 18 V HN 0.715 nan 8.190 nan 0.000 0.441 19 A N 0.221 123.030 122.820 -0.019 0.000 2.498 19 A HA 1.068 5.401 4.320 0.021 0.000 0.298 19 A C -0.095 177.386 177.584 -0.173 0.000 1.075 19 A CA -0.147 51.806 52.037 -0.140 0.000 0.714 19 A CB 1.691 20.605 19.000 -0.142 0.000 1.299 19 A HN 2.203 nan 8.150 nan 0.000 0.407 20 G N -0.720 107.700 108.800 -0.633 0.000 2.798 20 G HA2 0.603 4.576 3.960 0.021 0.000 0.286 20 G HA3 0.603 4.576 3.960 0.021 0.000 0.286 20 G C -1.448 173.329 174.900 -0.205 0.000 1.389 20 G CA -0.662 44.249 45.100 -0.316 0.000 0.894 20 G HN 0.826 nan 8.290 nan 0.000 0.488 21 H N -0.422 118.824 119.070 0.294 0.000 2.487 21 H HA 0.638 5.207 4.556 0.021 0.000 0.333 21 H C -0.647 174.856 175.328 0.291 0.000 1.114 21 H CA -0.136 56.058 56.048 0.243 0.000 1.310 21 H CB 1.897 31.745 29.762 0.144 0.000 1.462 21 H HN 0.435 nan 8.280 nan 0.000 0.516 22 D N -0.160 120.399 120.400 0.264 0.000 2.559 22 D HA 0.407 5.060 4.640 0.021 0.000 0.250 22 D C -0.625 175.776 176.300 0.168 0.000 1.135 22 D CA -0.605 53.500 54.000 0.176 0.000 0.955 22 D CB 1.867 42.739 40.800 0.120 0.000 1.442 22 D HN 0.447 nan 8.370 nan 0.000 0.471 23 S N 0.281 116.010 115.700 0.049 0.000 2.687 23 S HA 0.309 4.792 4.470 0.021 0.000 0.283 23 S C 0.619 175.133 174.600 -0.144 0.000 1.170 23 S CA -0.676 57.529 58.200 0.008 0.000 1.008 23 S CB 1.019 64.162 63.200 -0.096 0.000 1.026 23 S HN 0.525 nan 8.310 nan 0.000 0.541 24 M N 2.720 122.145 119.600 -0.291 0.000 3.760 24 M HA 0.106 4.599 4.480 0.021 0.000 0.176 24 M C -1.098 174.970 176.300 -0.388 0.000 1.614 24 M CA 0.110 55.182 55.300 -0.380 0.000 1.750 24 M CB -1.021 31.159 32.600 -0.701 0.000 1.202 24 M HN 0.411 nan 8.290 nan 0.000 0.518 25 L N 2.797 123.642 121.223 -0.630 0.000 2.410 25 L HA 0.159 4.512 4.340 0.021 0.000 0.273 25 L C 0.252 176.821 176.870 -0.502 0.000 1.144 25 L CA -0.213 54.067 54.840 -0.932 0.000 0.863 25 L CB 0.255 41.044 42.059 -2.116 0.000 1.140 25 L HN 0.390 nan 8.230 nan 0.000 0.463 26 M N 3.800 123.313 119.600 -0.144 0.000 2.274 26 M HA 0.369 4.861 4.480 0.021 0.000 0.344 26 M C -0.140 176.295 176.300 0.224 0.000 1.161 26 M CA -0.129 55.202 55.300 0.052 0.000 1.126 26 M CB 0.955 33.610 32.600 0.092 0.000 1.522 26 M HN 0.801 nan 8.290 nan 0.000 0.461 27 N N -0.159 118.672 118.700 0.218 0.000 3.308 27 N HA 0.316 5.069 4.740 0.021 0.000 0.276 27 N C -0.142 175.533 175.510 0.274 0.000 1.533 27 N CA -0.898 52.325 53.050 0.289 0.000 0.878 27 N CB 0.913 39.634 38.487 0.390 0.000 1.566 27 N HN 0.282 nan 8.380 nan 0.000 0.546 28 L N 0.389 121.795 121.223 0.305 0.000 2.042 28 L HA 0.070 4.423 4.340 0.021 0.000 0.210 28 L C 1.761 179.005 176.870 0.623 0.000 1.076 28 L CA 1.925 56.990 54.840 0.374 0.000 0.749 28 L CB -0.879 41.369 42.059 0.315 0.000 0.893 28 L HN 0.760 nan 8.230 nan 0.000 0.432 29 S N -0.547 115.491 115.700 0.563 0.000 2.507 29 S HA 0.273 4.756 4.470 0.021 0.000 0.235 29 S C 0.976 175.894 174.600 0.531 0.000 0.988 29 S CA 0.631 59.162 58.200 0.553 0.000 0.944 29 S CB -0.408 63.000 63.200 0.347 0.000 0.762 29 S HN 0.843 nan 8.310 nan 0.000 0.526 30 G N 0.437 109.388 108.800 0.252 0.000 2.250 30 G HA2 0.322 4.295 3.960 0.021 0.000 0.189 30 G HA3 0.322 4.295 3.960 0.021 0.000 0.189 30 G C -1.231 173.613 174.900 -0.094 0.000 1.298 30 G CA -0.422 44.538 45.100 -0.232 0.000 1.246 30 G HN 0.744 nan 8.290 nan 0.000 0.513 31 A N -0.256 122.512 122.820 -0.086 0.000 2.356 31 A HA 0.791 5.123 4.320 0.021 0.000 0.310 31 A C -0.168 177.489 177.584 0.121 0.000 1.075 31 A CA -0.364 51.678 52.037 0.008 0.000 0.746 31 A CB 0.476 19.447 19.000 -0.048 0.000 1.221 31 A HN 0.850 nan 8.150 nan 0.000 0.443 32 H N 1.153 120.164 119.070 -0.098 0.000 3.001 32 H HA 0.244 4.813 4.556 0.021 0.000 0.334 32 H C 1.050 176.385 175.328 0.011 0.000 1.034 32 H CA 0.432 56.421 56.048 -0.099 0.000 1.420 32 H CB 0.925 30.559 29.762 -0.213 0.000 1.405 32 H HN 0.853 nan 8.280 nan 0.000 0.593 33 A N 5.006 127.854 122.820 0.047 0.000 2.280 33 A HA 0.121 4.453 4.320 0.021 0.000 0.268 33 A C -1.244 176.186 177.584 -0.257 0.000 1.111 33 A CA -1.300 50.689 52.037 -0.081 0.000 0.814 33 A CB -0.039 18.899 19.000 -0.104 0.000 1.093 33 A HN 0.547 nan 8.150 nan 0.000 0.498 34 P HA 0.012 nan 4.420 nan 0.000 0.225 34 P C -0.385 176.367 177.300 -0.913 0.000 1.148 34 P CA 1.196 63.644 63.100 -1.087 0.000 0.779 34 P CB -0.047 30.691 31.700 -1.603 0.000 0.780 35 F N -0.293 119.512 119.950 -0.243 0.000 2.577 35 F HA 0.513 5.053 4.527 0.021 0.000 0.318 35 F C 0.166 175.901 175.800 -0.109 0.000 1.065 35 F CA -1.509 56.343 58.000 -0.247 0.000 0.929 35 F CB 1.130 39.893 39.000 -0.396 0.000 1.237 35 F HN -0.261 nan 8.300 nan 0.000 0.468 36 F N -0.580 119.382 119.950 0.020 0.000 2.577 36 F HA 0.920 5.460 4.527 0.022 0.000 0.318 36 F C -0.607 175.204 175.800 0.019 0.000 1.065 36 F CA -0.989 56.975 58.000 -0.061 0.000 0.929 36 F CB 1.638 40.546 39.000 -0.154 0.000 1.237 36 F HN 0.531 nan 8.300 nan 0.000 0.468 37 T N 0.393 114.941 114.554 -0.010 0.000 2.924 37 T HA 0.879 5.242 4.350 0.021 0.000 0.291 37 T C -0.808 173.949 174.700 0.094 0.000 1.045 37 T CA -0.999 61.098 62.100 -0.005 0.000 1.015 37 T CB 2.217 71.180 68.868 0.159 0.000 1.103 37 T HN 0.866 nan 8.240 nan 0.000 0.496 38 R N 1.052 121.596 120.500 0.072 0.000 2.752 38 R HA 0.500 4.853 4.340 0.021 0.000 0.271 38 R C -1.404 174.892 176.300 -0.007 0.000 1.026 38 R CA -0.867 55.295 56.100 0.105 0.000 0.901 38 R CB 1.411 31.891 30.300 0.299 0.000 1.243 38 R HN 0.713 nan 8.270 nan 0.000 0.463 39 N N 1.175 119.878 118.700 0.005 0.000 2.372 39 N HA 0.386 5.139 4.740 0.021 0.000 0.285 39 N C -0.756 174.746 175.510 -0.013 0.000 1.008 39 N CA -0.548 52.475 53.050 -0.045 0.000 0.880 39 N CB 1.784 40.248 38.487 -0.038 0.000 1.239 39 N HN 0.301 nan 8.380 nan 0.000 0.484 40 I N 2.555 123.090 120.570 -0.058 0.000 2.336 40 I HA 0.342 4.525 4.170 0.021 0.000 0.292 40 I C 0.226 176.311 176.117 -0.053 0.000 0.991 40 I CA -0.857 60.413 61.300 -0.050 0.000 1.227 40 I CB 1.227 39.168 38.000 -0.098 0.000 1.366 40 I HN 0.072 nan 8.210 nan 0.000 0.466 41 V N 7.427 127.326 119.914 -0.026 0.000 2.547 41 V HA 0.564 4.696 4.120 0.021 0.000 0.299 41 V C 0.063 176.140 176.094 -0.028 0.000 1.040 41 V CA -0.603 61.682 62.300 -0.024 0.000 0.913 41 V CB 2.221 34.044 31.823 0.000 0.000 0.992 41 V HN 0.446 nan 8.190 nan 0.000 0.449 42 I N 5.249 125.800 120.570 -0.032 0.000 2.500 42 I HA 0.528 4.711 4.170 0.021 0.000 0.286 42 I C -0.963 175.144 176.117 -0.017 0.000 1.063 42 I CA -0.216 61.066 61.300 -0.029 0.000 1.062 42 I CB 1.860 39.835 38.000 -0.041 0.000 1.223 42 I HN 0.417 nan 8.210 nan 0.000 0.435 43 I N 5.810 126.376 120.570 -0.007 0.000 2.465 43 I HA 0.466 4.649 4.170 0.021 0.000 0.291 43 I C -0.354 175.768 176.117 0.007 0.000 1.014 43 I CA -0.671 60.630 61.300 0.001 0.000 1.093 43 I CB 2.010 40.015 38.000 0.009 0.000 1.267 43 I HN 0.461 nan 8.210 nan 0.000 0.431 44 K N 3.820 124.224 120.400 0.007 0.000 2.267 44 K HA 0.549 4.882 4.320 0.021 0.000 0.246 44 K C -1.425 175.178 176.600 0.005 0.000 0.954 44 K CA -0.852 55.442 56.287 0.012 0.000 0.824 44 K CB 2.094 34.597 32.500 0.005 0.000 1.167 44 K HN 0.671 nan 8.250 nan 0.000 0.431 45 D N -0.445 119.955 120.400 -0.000 0.000 2.523 45 D HA 0.061 4.714 4.640 0.021 0.000 0.236 45 D C 0.329 176.595 176.300 -0.055 0.000 1.094 45 D CA -0.772 53.211 54.000 -0.028 0.000 0.942 45 D CB 0.546 41.325 40.800 -0.036 0.000 1.447 45 D HN 0.456 nan 8.370 nan 0.000 0.479 46 N N -0.130 118.532 118.700 -0.062 0.000 2.585 46 N HA -0.188 4.564 4.740 0.021 0.000 0.188 46 N C 0.862 176.311 175.510 -0.102 0.000 1.102 46 N CA 1.095 54.106 53.050 -0.066 0.000 0.920 46 N CB -0.502 37.954 38.487 -0.052 0.000 0.963 46 N HN 0.378 nan 8.380 nan 0.000 0.447 47 S N -1.595 114.006 115.700 -0.164 0.000 2.634 47 S HA 0.342 4.825 4.470 0.021 0.000 0.221 47 S C 1.258 175.637 174.600 -0.368 0.000 0.952 47 S CA 0.117 58.152 58.200 -0.275 0.000 0.930 47 S CB -0.829 62.163 63.200 -0.346 0.000 0.780 47 S HN 0.584 nan 8.310 nan 0.000 0.498 48 G N 0.783 109.477 108.800 -0.176 0.000 2.143 48 G HA2 -0.235 3.737 3.960 0.021 0.000 0.248 48 G HA3 -0.235 3.737 3.960 0.021 0.000 0.248 48 G C -0.127 174.832 174.900 0.098 0.000 0.991 48 G CA 0.430 45.497 45.100 -0.055 0.000 0.689 48 G HN 0.769 nan 8.290 nan 0.000 0.522 49 H N -0.429 118.641 119.070 0.001 0.000 2.533 49 H HA 0.663 5.232 4.556 0.021 0.000 0.343 49 H C -0.355 174.968 175.328 -0.009 0.000 1.160 49 H CA -0.414 55.634 56.048 -0.001 0.000 1.218 49 H CB 1.816 31.582 29.762 0.007 0.000 1.566 49 H HN 0.139 nan 8.280 nan 0.000 0.522 50 T N 1.529 116.159 114.554 0.127 0.000 2.848 50 T HA 0.433 4.796 4.350 0.021 0.000 0.285 50 T C 0.076 174.788 174.700 0.019 0.000 0.995 50 T CA -0.867 61.263 62.100 0.050 0.000 0.970 50 T CB 1.551 70.433 68.868 0.024 0.000 0.976 50 T HN 0.771 nan 8.240 nan 0.000 0.441 51 G N 1.059 109.863 108.800 0.006 0.000 2.453 51 G HA2 0.769 4.742 3.960 0.021 0.000 0.323 51 G HA3 0.769 4.742 3.960 0.021 0.000 0.323 51 G C -0.727 174.160 174.900 -0.021 0.000 1.198 51 G CA -0.799 44.291 45.100 -0.017 0.000 0.959 51 G HN 0.897 nan 8.290 nan 0.000 0.482 52 V N -1.255 118.640 119.914 -0.031 0.000 3.130 52 V HA 1.058 5.191 4.120 0.021 0.000 0.310 52 V C 0.072 176.153 176.094 -0.021 0.000 1.158 52 V CA -0.298 61.985 62.300 -0.028 0.000 1.029 52 V CB 1.643 33.443 31.823 -0.039 0.000 1.057 52 V HN 1.514 nan 8.190 nan 0.000 0.436 53 G N 0.855 109.653 108.800 -0.004 0.000 2.690 53 G HA2 0.722 4.695 3.960 0.021 0.000 0.291 53 G HA3 0.722 4.695 3.960 0.021 0.000 0.291 53 G C -1.727 173.203 174.900 0.049 0.000 1.403 53 G CA -0.338 44.777 45.100 0.025 0.000 0.864 53 G HN 1.285 nan 8.290 nan 0.000 0.480 54 E N -0.600 119.666 120.200 0.109 0.000 2.321 54 E HA 0.632 4.995 4.350 0.021 0.000 0.278 54 E C -1.072 175.660 176.600 0.221 0.000 0.902 54 E CA -0.822 55.664 56.400 0.144 0.000 0.758 54 E CB 2.137 31.941 29.700 0.173 0.000 1.213 54 E HN 0.741 nan 8.360 nan 0.000 0.426 55 I N -1.073 119.593 120.570 0.160 0.000 3.352 55 I HA 0.614 4.797 4.170 0.021 0.000 0.316 55 I C -2.710 173.411 176.117 0.007 0.000 1.214 55 I CA -3.123 58.267 61.300 0.150 0.000 0.934 55 I CB 1.634 39.742 38.000 0.181 0.000 1.310 55 I HN 0.262 nan 8.210 nan 0.000 0.475 56 P HA 0.127 nan 4.420 nan 0.000 0.266 56 P C -0.136 177.125 177.300 -0.066 0.000 1.193 56 P CA 0.229 63.225 63.100 -0.172 0.000 0.770 56 P CB 0.272 31.744 31.700 -0.379 0.000 0.836 57 G N 0.814 109.601 108.800 -0.023 0.000 2.537 57 G HA2 0.565 4.538 3.960 0.021 0.000 0.273 57 G HA3 0.565 4.538 3.960 0.021 0.000 0.273 57 G C -0.210 174.711 174.900 0.036 0.000 1.189 57 G CA -0.162 44.949 45.100 0.018 0.000 0.881 57 G HN 0.773 nan 8.290 nan 0.000 0.535 58 G N -0.311 108.534 108.800 0.075 0.000 2.277 58 G HA2 0.277 4.249 3.960 0.021 0.000 0.272 58 G HA3 0.277 4.249 3.960 0.021 0.000 0.272 58 G C 0.083 175.036 174.900 0.088 0.000 1.692 58 G CA 0.410 45.561 45.100 0.085 0.000 0.926 58 G HN 0.801 nan 8.290 nan 0.000 0.720 59 E N 1.387 121.647 120.200 0.100 0.000 2.152 59 E HA -0.045 4.318 4.350 0.021 0.000 0.192 59 E C 2.091 178.720 176.600 0.049 0.000 0.983 59 E CA 1.922 58.374 56.400 0.088 0.000 0.818 59 E CB 0.023 29.779 29.700 0.093 0.000 0.758 59 E HN 0.549 nan 8.360 nan 0.000 0.467 60 K N 0.156 120.584 120.400 0.047 0.000 2.002 60 K HA -0.120 4.213 4.320 0.021 0.000 0.209 60 K C 2.129 178.737 176.600 0.013 0.000 1.048 60 K CA 1.781 58.088 56.287 0.032 0.000 0.930 60 K CB -0.260 32.267 32.500 0.044 0.000 0.714 60 K HN 0.198 nan 8.250 nan 0.000 0.438 61 I N 0.706 121.295 120.570 0.031 0.000 2.208 61 I HA -0.328 3.855 4.170 0.021 0.000 0.245 61 I C 2.770 178.877 176.117 -0.016 0.000 1.097 61 I CA 1.190 62.503 61.300 0.022 0.000 1.363 61 I CB -0.292 37.743 38.000 0.058 0.000 1.051 61 I HN 0.266 nan 8.210 nan 0.000 0.413 62 R N 1.188 121.684 120.500 -0.006 0.000 2.080 62 R HA -0.268 4.085 4.340 0.021 0.000 0.236 62 R C 2.351 178.628 176.300 -0.037 0.000 1.137 62 R CA 2.100 58.186 56.100 -0.024 0.000 0.943 62 R CB -0.188 30.108 30.300 -0.008 0.000 0.846 62 R HN 0.072 nan 8.270 nan 0.000 0.431 63 K N 0.062 120.448 120.400 -0.024 0.000 2.057 63 K HA -0.077 4.255 4.320 0.021 0.000 0.207 63 K C 1.856 178.405 176.600 -0.085 0.000 1.049 63 K CA 2.368 58.638 56.287 -0.029 0.000 0.931 63 K CB -0.563 31.937 32.500 -0.001 0.000 0.714 63 K HN 0.233 nan 8.250 nan 0.000 0.440 64 T N 1.451 115.920 114.554 -0.142 0.000 2.665 64 T HA -0.171 4.192 4.350 0.021 0.000 0.268 64 T C 1.844 176.318 174.700 -0.376 0.000 1.035 64 T CA 1.725 63.615 62.100 -0.350 0.000 1.151 64 T CB -0.398 68.238 68.868 -0.387 0.000 0.862 64 T HN 0.131 nan 8.240 nan 0.000 0.438 65 L N 0.614 121.710 121.223 -0.211 0.000 2.079 65 L HA -0.138 4.215 4.340 0.021 0.000 0.210 65 L C 2.895 179.705 176.870 -0.100 0.000 1.081 65 L CA 1.475 56.228 54.840 -0.144 0.000 0.752 65 L CB -0.431 41.584 42.059 -0.074 0.000 0.896 65 L HN 0.346 nan 8.230 nan 0.000 0.433 66 E N -0.208 119.944 120.200 -0.079 0.000 2.106 66 E HA -0.233 4.130 4.350 0.021 0.000 0.192 66 E C 1.577 178.169 176.600 -0.012 0.000 0.984 66 E CA 1.264 57.642 56.400 -0.036 0.000 0.806 66 E CB 0.139 29.825 29.700 -0.022 0.000 0.750 66 E HN 0.468 nan 8.360 nan 0.000 0.458 67 D N 0.045 120.426 120.400 -0.030 0.000 2.144 67 D HA -0.111 4.542 4.640 0.021 0.000 0.200 67 D C 1.704 178.105 176.300 0.168 0.000 0.978 67 D CA 1.133 55.178 54.000 0.075 0.000 0.833 67 D CB -0.190 40.682 40.800 0.120 0.000 0.961 67 D HN 0.226 nan 8.370 nan 0.000 0.470 68 A N 0.662 123.510 122.820 0.046 0.000 2.067 68 A HA -0.092 4.241 4.320 0.021 0.000 0.219 68 A C 2.227 179.883 177.584 0.119 0.000 1.158 68 A CA 0.352 52.488 52.037 0.164 0.000 0.661 68 A CB -0.576 18.447 19.000 0.039 0.000 0.801 68 A HN 0.180 nan 8.150 nan 0.000 0.452 69 I N 0.674 121.283 120.570 0.063 0.000 2.109 69 I HA -0.300 3.882 4.170 0.021 0.000 0.233 69 I C -0.203 175.948 176.117 0.057 0.000 1.005 69 I CA 2.375 63.704 61.300 0.047 0.000 1.294 69 I CB -1.610 36.406 38.000 0.026 0.000 1.005 69 I HN 0.247 nan 8.210 nan 0.000 0.392 70 P HA -0.196 nan 4.420 nan 0.000 0.218 70 P C 1.818 179.151 177.300 0.055 0.000 1.146 70 P CA 1.754 64.884 63.100 0.050 0.000 0.820 70 P CB -0.266 31.465 31.700 0.051 0.000 0.778 71 L N -1.666 119.604 121.223 0.080 0.000 2.201 71 L HA -0.079 4.274 4.340 0.021 0.000 0.212 71 L C 2.336 179.244 176.870 0.064 0.000 1.105 71 L CA 1.076 55.962 54.840 0.077 0.000 0.775 71 L CB -0.478 41.655 42.059 0.123 0.000 0.913 71 L HN -0.069 nan 8.230 nan 0.000 0.440 72 V N -1.369 118.582 119.914 0.063 0.000 2.521 72 V HA 0.020 4.152 4.120 0.021 0.000 0.239 72 V C 1.234 177.353 176.094 0.041 0.000 1.053 72 V CA 0.044 62.377 62.300 0.056 0.000 1.073 72 V CB 0.534 32.391 31.823 0.056 0.000 0.746 72 V HN -0.039 nan 8.190 nan 0.000 0.476 73 V N 1.664 121.597 119.914 0.033 0.000 2.814 73 V HA 0.331 4.464 4.120 0.021 0.000 0.307 73 V C 1.602 177.707 176.094 0.018 0.000 1.089 73 V CA 1.622 63.935 62.300 0.022 0.000 1.212 73 V CB -0.068 31.765 31.823 0.018 0.000 0.912 73 V HN 0.797 nan 8.190 nan 0.000 0.497 74 G N 3.077 111.883 108.800 0.011 0.000 2.179 74 G HA2 -0.213 3.760 3.960 0.021 0.000 0.260 74 G HA3 -0.213 3.760 3.960 0.021 0.000 0.260 74 G C 0.242 175.147 174.900 0.009 0.000 0.977 74 G CA 0.173 45.277 45.100 0.007 0.000 0.641 74 G HN 0.565 nan 8.290 nan 0.000 0.533 75 K N 1.359 121.769 120.400 0.016 0.000 2.098 75 K HA 0.585 4.918 4.320 0.021 0.000 0.261 75 K C 0.791 177.401 176.600 0.017 0.000 0.987 75 K CA 0.307 56.607 56.287 0.021 0.000 0.916 75 K CB 1.179 33.700 32.500 0.035 0.000 1.039 75 K HN 0.485 nan 8.250 nan 0.000 0.455 76 T N -1.863 112.701 114.554 0.017 0.000 2.934 76 T HA 0.309 4.672 4.350 0.021 0.000 0.283 76 T C 1.807 176.526 174.700 0.032 0.000 1.005 76 T CA -0.876 61.225 62.100 0.002 0.000 1.041 76 T CB 0.571 69.434 68.868 -0.009 0.000 1.042 76 T HN 0.427 nan 8.240 nan 0.000 0.505 77 L N 1.232 122.452 121.223 -0.004 0.000 2.051 77 L HA -0.051 4.302 4.340 0.021 0.000 0.214 77 L C 2.958 179.927 176.870 0.166 0.000 1.076 77 L CA 1.816 56.673 54.840 0.029 0.000 0.758 77 L CB -1.363 40.654 42.059 -0.069 0.000 0.890 77 L HN 0.972 nan 8.230 nan 0.000 0.433 78 G N -0.470 108.403 108.800 0.121 0.000 2.470 78 G HA2 -0.227 3.746 3.960 0.021 0.000 0.220 78 G HA3 -0.227 3.746 3.960 0.021 0.000 0.220 78 G C 1.545 176.545 174.900 0.167 0.000 1.121 78 G CA 0.990 46.194 45.100 0.174 0.000 0.766 78 G HN 0.546 nan 8.290 nan 0.000 0.553 79 E N 0.741 121.016 120.200 0.125 0.000 2.478 79 E HA 0.070 4.433 4.350 0.021 0.000 0.194 79 E C 1.684 178.287 176.600 0.006 0.000 1.045 79 E CA 0.563 56.990 56.400 0.045 0.000 0.868 79 E CB -0.928 28.792 29.700 0.034 0.000 0.885 79 E HN 0.833 nan 8.360 nan 0.000 0.505 80 Y N 1.038 121.344 120.300 0.011 0.000 2.181 80 Y HA -0.250 4.313 4.550 0.021 0.000 0.284 80 Y C 2.083 177.997 175.900 0.025 0.000 1.179 80 Y CA 2.043 60.154 58.100 0.018 0.000 1.179 80 Y CB -0.073 38.398 38.460 0.018 0.000 0.973 80 Y HN 0.152 nan 8.280 nan 0.000 0.519 81 K N 0.183 119.898 120.400 -1.141 0.000 2.155 81 K HA -0.105 4.228 4.320 0.021 0.000 0.203 81 K C 1.645 178.079 176.600 -0.278 0.000 1.052 81 K CA 1.164 57.021 56.287 -0.716 0.000 0.948 81 K CB -0.177 31.956 32.500 -0.611 0.000 0.728 81 K HN 0.389 nan 8.250 nan 0.000 0.448 82 N N 0.683 119.262 118.700 -0.201 0.000 2.171 82 N HA -0.098 4.655 4.740 0.021 0.000 0.184 82 N C 1.888 177.370 175.510 -0.047 0.000 1.021 82 N CA 0.737 53.730 53.050 -0.095 0.000 0.854 82 N CB -0.342 38.106 38.487 -0.066 0.000 0.994 82 N HN -0.093 nan 8.380 nan 0.000 0.426 83 V N 2.011 121.908 119.914 -0.030 0.000 2.287 83 V HA -0.193 3.940 4.120 0.021 0.000 0.248 83 V C 2.396 178.512 176.094 0.037 0.000 1.053 83 V CA 1.268 63.580 62.300 0.021 0.000 1.027 83 V CB -0.522 31.333 31.823 0.054 0.000 0.646 83 V HN 0.235 nan 8.190 nan 0.000 0.447 84 L N 0.263 121.499 121.223 0.021 0.000 2.012 84 L HA -0.202 4.151 4.340 0.021 0.000 0.210 84 L C 2.737 179.633 176.870 0.044 0.000 1.073 84 L CA 2.237 57.105 54.840 0.047 0.000 0.748 84 L CB -1.221 40.864 42.059 0.044 0.000 0.891 84 L HN 0.561 nan 8.230 nan 0.000 0.431 85 T N -1.692 112.866 114.554 0.008 0.000 2.867 85 T HA -0.169 4.194 4.350 0.021 0.000 0.268 85 T C 1.759 176.474 174.700 0.025 0.000 1.057 85 T CA 0.908 63.017 62.100 0.015 0.000 1.136 85 T CB -0.404 68.457 68.868 -0.011 0.000 0.874 85 T HN 0.136 nan 8.240 nan 0.000 0.466 86 L N 1.625 122.862 121.223 0.023 0.000 1.988 86 L HA 0.048 4.401 4.340 0.021 0.000 0.207 86 L C 2.617 179.520 176.870 0.056 0.000 1.071 86 L CA 1.413 56.266 54.840 0.022 0.000 0.744 86 L CB -0.961 41.110 42.059 0.020 0.000 0.893 86 L HN 0.117 nan 8.230 nan 0.000 0.433 87 V N 0.536 120.518 119.914 0.114 0.000 2.250 87 V HA -0.400 3.733 4.120 0.021 0.000 0.250 87 V C 2.829 179.082 176.094 0.266 0.000 1.060 87 V CA 2.447 64.890 62.300 0.238 0.000 1.030 87 V CB -0.860 31.091 31.823 0.212 0.000 0.643 87 V HN 0.615 nan 8.190 nan 0.000 0.445 88 R N 0.185 120.783 120.500 0.163 0.000 2.096 88 R HA -0.231 4.122 4.340 0.021 0.000 0.240 88 R C 2.165 178.530 176.300 0.107 0.000 1.139 88 R CA 2.332 58.517 56.100 0.140 0.000 0.952 88 R CB -0.349 30.006 30.300 0.093 0.000 0.854 88 R HN 0.575 nan 8.270 nan 0.000 0.436 89 N N -0.348 118.380 118.700 0.048 0.000 2.142 89 N HA -0.096 4.656 4.740 0.021 0.000 0.186 89 N C 1.661 177.132 175.510 -0.064 0.000 1.023 89 N CA 1.835 54.885 53.050 -0.000 0.000 0.852 89 N CB -0.603 37.873 38.487 -0.018 0.000 0.998 89 N HN 0.257 nan 8.380 nan 0.000 0.424 90 T N 0.552 115.015 114.554 -0.151 0.000 2.665 90 T HA -0.106 4.257 4.350 0.021 0.000 0.268 90 T C 1.031 175.389 174.700 -0.570 0.000 1.035 90 T CA 1.173 63.006 62.100 -0.444 0.000 1.151 90 T CB -0.282 68.143 68.868 -0.738 0.000 0.862 90 T HN 0.208 nan 8.240 nan 0.000 0.438 91 F N 0.629 120.589 119.950 0.017 0.000 2.639 91 F HA 0.561 5.100 4.527 0.021 0.000 0.300 91 F C 1.924 177.733 175.800 0.016 0.000 1.109 91 F CA -0.660 57.352 58.000 0.019 0.000 1.335 91 F CB -0.716 38.299 39.000 0.025 0.000 1.014 91 F HN 0.064 nan 8.300 nan 0.000 0.537 92 A N 1.200 124.083 122.820 0.104 0.000 1.915 92 A HA -0.349 3.984 4.320 0.021 0.000 0.220 92 A C 2.378 180.003 177.584 0.069 0.000 1.198 92 A CA 2.458 54.539 52.037 0.075 0.000 0.647 92 A CB -1.013 18.008 19.000 0.034 0.000 0.825 92 A HN 0.555 nan 8.150 nan 0.000 0.456 93 D N 0.087 120.523 120.400 0.061 0.000 2.192 93 D HA -0.317 4.335 4.640 0.021 0.000 0.189 93 D C 1.702 178.035 176.300 0.056 0.000 1.007 93 D CA 1.982 56.013 54.000 0.052 0.000 0.859 93 D CB -0.780 40.049 40.800 0.049 0.000 0.936 93 D HN 0.622 nan 8.370 nan 0.000 0.447 94 R N 0.584 121.133 120.500 0.080 0.000 2.261 94 R HA -0.077 4.276 4.340 0.021 0.000 0.236 94 R C 0.124 176.449 176.300 0.043 0.000 1.141 94 R CA 1.246 57.388 56.100 0.070 0.000 1.001 94 R CB -0.218 30.138 30.300 0.093 0.000 0.866 94 R HN 0.289 nan 8.270 nan 0.000 0.468 95 D N -0.053 120.366 120.400 0.031 0.000 2.970 95 D HA 0.206 4.859 4.640 0.021 0.000 0.282 95 D C 0.470 176.771 176.300 0.001 0.000 1.291 95 D CA -0.097 53.907 54.000 0.007 0.000 0.967 95 D CB 0.903 41.696 40.800 -0.012 0.000 1.017 95 D HN 0.112 nan 8.370 nan 0.000 0.512 96 A N 0.502 123.326 122.820 0.007 0.000 1.841 96 A HA 0.029 4.362 4.320 0.021 0.000 0.214 96 A C 2.165 179.745 177.584 -0.007 0.000 1.195 96 A CA 1.622 53.661 52.037 0.003 0.000 0.611 96 A CB -0.686 18.319 19.000 0.008 0.000 0.835 96 A HN 0.424 nan 8.150 nan 0.000 0.443 97 G N -2.019 106.774 108.800 -0.013 0.000 2.511 97 G HA2 0.390 4.363 3.960 0.021 0.000 0.217 97 G HA3 0.390 4.363 3.960 0.021 0.000 0.217 97 G C 1.157 176.035 174.900 -0.036 0.000 1.133 97 G CA 0.957 46.043 45.100 -0.023 0.000 0.792 97 G HN 1.706 nan 8.290 nan 0.000 0.539 98 G N -0.117 108.658 108.800 -0.041 0.000 2.503 98 G HA2 -0.284 3.688 3.960 0.021 0.000 0.235 98 G HA3 -0.284 3.688 3.960 0.021 0.000 0.235 98 G C 0.994 175.839 174.900 -0.091 0.000 1.179 98 G CA 0.487 45.549 45.100 -0.063 0.000 0.944 98 G HN 0.360 nan 8.290 nan 0.000 0.580 99 R N 1.068 121.493 120.500 -0.125 0.000 2.097 99 R HA 0.209 4.562 4.340 0.021 0.000 0.236 99 R C 1.582 177.777 176.300 -0.175 0.000 1.135 99 R CA 3.096 59.090 56.100 -0.176 0.000 0.934 99 R CB -0.938 29.235 30.300 -0.211 0.000 0.846 99 R HN 2.560 nan 8.270 nan 0.000 0.431 100 G N -1.894 106.815 108.800 -0.152 0.000 2.555 100 G HA2 -0.164 3.808 3.960 0.021 0.000 0.686 100 G HA3 -0.164 3.808 3.960 0.021 0.000 0.686 100 G C -0.011 174.784 174.900 -0.175 0.000 1.275 100 G CA -0.407 44.593 45.100 -0.168 0.000 0.871 100 G HN 0.213 nan 8.290 nan 0.000 0.603 101 L N 0.411 121.539 121.223 -0.159 0.000 2.529 101 L HA 0.118 4.471 4.340 0.021 0.000 0.223 101 L C 1.598 178.394 176.870 -0.124 0.000 1.113 101 L CA 0.169 54.967 54.840 -0.070 0.000 0.861 101 L CB -0.251 41.855 42.059 0.077 0.000 1.012 101 L HN 0.515 nan 8.230 nan 0.000 0.461 102 Q N 0.064 119.591 119.800 -0.455 0.000 2.614 102 Q HA -0.050 4.303 4.340 0.021 0.000 0.244 102 Q C 1.594 177.319 176.000 -0.459 0.000 1.097 102 Q CA 0.782 56.135 55.803 -0.750 0.000 0.986 102 Q CB 0.362 28.172 28.738 -1.546 0.000 1.308 102 Q HN 0.238 nan 8.270 nan 0.000 0.546 103 T N -2.534 111.854 114.554 -0.276 0.000 3.035 103 T HA 0.025 4.387 4.350 0.021 0.000 0.268 103 T C 0.647 175.367 174.700 0.034 0.000 1.109 103 T CA 0.588 62.694 62.100 0.009 0.000 1.119 103 T CB -0.289 68.719 68.868 0.234 0.000 0.900 103 T HN 0.413 nan 8.240 nan 0.000 0.503 104 F N -0.043 119.890 119.950 -0.029 0.000 2.507 104 F HA 0.709 5.250 4.527 0.022 0.000 0.327 104 F C -0.387 175.353 175.800 -0.100 0.000 1.068 104 F CA -2.475 55.504 58.000 -0.036 0.000 0.965 104 F CB 0.714 39.704 39.000 -0.017 0.000 1.192 104 F HN -0.250 nan 8.300 nan 0.000 0.476 105 D N 1.996 122.409 120.400 0.022 0.000 2.343 105 D HA 0.239 4.892 4.640 0.021 0.000 0.255 105 D C 0.465 176.830 176.300 0.109 0.000 1.187 105 D CA 0.129 54.080 54.000 -0.081 0.000 0.875 105 D CB 1.683 42.349 40.800 -0.223 0.000 1.136 105 D HN 0.813 nan 8.370 nan 0.000 0.469 106 L N 5.233 126.448 121.223 -0.014 0.000 2.805 106 L HA 0.268 4.621 4.340 0.021 0.000 0.237 106 L C 1.212 178.118 176.870 0.060 0.000 1.252 106 L CA -0.100 54.774 54.840 0.057 0.000 1.064 106 L CB -1.068 40.975 42.059 -0.026 0.000 1.361 106 L HN 0.306 nan 8.230 nan 0.000 0.474 107 R N -1.307 119.233 120.500 0.067 0.000 2.549 107 R HA 0.734 5.087 4.340 0.021 0.000 0.259 107 R C 0.809 177.149 176.300 0.067 0.000 1.095 107 R CA 0.406 56.499 56.100 -0.012 0.000 1.148 107 R CB 0.989 31.203 30.300 -0.143 0.000 1.181 107 R HN 0.403 nan 8.270 nan 0.000 0.571 108 T N -1.454 113.108 114.554 0.013 0.000 3.280 108 T HA -0.001 4.362 4.350 0.021 0.000 0.256 108 T C 1.544 176.270 174.700 0.043 0.000 0.995 108 T CA 0.296 62.442 62.100 0.077 0.000 1.144 108 T CB 0.015 68.923 68.868 0.067 0.000 1.140 108 T HN 0.513 nan 8.240 nan 0.000 0.423 109 T N 2.809 117.373 114.554 0.018 0.000 2.777 109 T HA 0.006 4.368 4.350 0.021 0.000 0.266 109 T C 1.924 176.643 174.700 0.031 0.000 1.040 109 T CA 0.747 62.869 62.100 0.036 0.000 1.141 109 T CB -0.364 68.560 68.868 0.094 0.000 0.868 109 T HN 0.036 nan 8.240 nan 0.000 0.444 110 I N 1.491 122.044 120.570 -0.028 0.000 2.151 110 I HA -0.235 3.948 4.170 0.021 0.000 0.243 110 I C 2.183 178.316 176.117 0.027 0.000 1.080 110 I CA 1.463 62.740 61.300 -0.038 0.000 1.339 110 I CB -0.584 37.335 38.000 -0.136 0.000 1.039 110 I HN 0.403 nan 8.210 nan 0.000 0.409 111 H N -1.570 117.573 119.070 0.121 0.000 2.353 111 H HA -0.133 4.436 4.556 0.022 0.000 0.300 111 H C 2.293 177.682 175.328 0.102 0.000 1.090 111 H CA 1.555 57.687 56.048 0.141 0.000 1.327 111 H CB -0.231 29.613 29.762 0.137 0.000 1.383 111 H HN 0.189 nan 8.280 nan 0.000 0.508 112 V N 0.301 120.321 119.914 0.176 0.000 2.287 112 V HA -0.267 3.866 4.120 0.021 0.000 0.248 112 V C 2.396 178.540 176.094 0.084 0.000 1.053 112 V CA 1.594 63.943 62.300 0.081 0.000 1.027 112 V CB -0.498 31.313 31.823 -0.020 0.000 0.646 112 V HN 0.257 nan 8.190 nan 0.000 0.447 113 V N -0.186 119.785 119.914 0.095 0.000 2.233 113 V HA -0.313 3.820 4.120 0.021 0.000 0.247 113 V C 2.587 178.750 176.094 0.114 0.000 1.050 113 V CA 2.767 65.128 62.300 0.102 0.000 1.010 113 V CB -1.157 30.727 31.823 0.102 0.000 0.637 113 V HN 0.624 nan 8.190 nan 0.000 0.444 114 T N 0.396 115.031 114.554 0.135 0.000 2.649 114 T HA -0.243 4.120 4.350 0.021 0.000 0.268 114 T C 1.831 176.603 174.700 0.121 0.000 1.036 114 T CA 1.836 64.019 62.100 0.138 0.000 1.157 114 T CB -0.833 68.145 68.868 0.183 0.000 0.861 114 T HN 0.663 nan 8.240 nan 0.000 0.445 115 G N 1.300 110.179 108.800 0.132 0.000 2.418 115 G HA2 -0.129 3.844 3.960 0.021 0.000 0.217 115 G HA3 -0.129 3.844 3.960 0.021 0.000 0.217 115 G C 1.509 176.452 174.900 0.072 0.000 1.158 115 G CA 0.509 45.671 45.100 0.103 0.000 0.771 115 G HN 0.460 nan 8.290 nan 0.000 0.545 116 I N 0.637 121.252 120.570 0.074 0.000 2.252 116 I HA -0.108 4.075 4.170 0.021 0.000 0.245 116 I C 2.514 178.681 176.117 0.084 0.000 1.102 116 I CA 1.249 62.591 61.300 0.070 0.000 1.385 116 I CB -0.793 37.254 38.000 0.079 0.000 1.064 116 I HN 0.363 nan 8.210 nan 0.000 0.414 117 E N 1.603 121.864 120.200 0.102 0.000 2.035 117 E HA -0.294 4.068 4.350 0.021 0.000 0.204 117 E C 2.297 178.938 176.600 0.067 0.000 1.025 117 E CA 2.036 58.507 56.400 0.118 0.000 0.835 117 E CB -0.029 29.744 29.700 0.122 0.000 0.764 117 E HN 0.424 nan 8.360 nan 0.000 0.457 118 A N 1.111 123.957 122.820 0.044 0.000 1.884 118 A HA -0.254 4.079 4.320 0.021 0.000 0.219 118 A C 2.411 179.984 177.584 -0.019 0.000 1.197 118 A CA 2.751 54.791 52.037 0.005 0.000 0.637 118 A CB -1.050 17.955 19.000 0.010 0.000 0.827 118 A HN 0.481 nan 8.150 nan 0.000 0.450 119 A N -2.037 120.782 122.820 -0.002 0.000 2.014 119 A HA 0.020 4.353 4.320 0.021 0.000 0.218 119 A C 2.116 179.686 177.584 -0.024 0.000 1.163 119 A CA 1.786 53.814 52.037 -0.014 0.000 0.652 119 A CB -0.383 18.616 19.000 -0.001 0.000 0.808 119 A HN 0.429 nan 8.150 nan 0.000 0.449 120 M N -0.310 119.282 119.600 -0.013 0.000 2.123 120 M HA 0.040 4.533 4.480 0.021 0.000 0.263 120 M C 2.119 178.322 176.300 -0.163 0.000 1.069 120 M CA 1.203 56.479 55.300 -0.040 0.000 1.133 120 M CB -1.413 31.223 32.600 0.060 0.000 1.356 120 M HN 0.389 nan 8.290 nan 0.000 0.415 121 L N -0.199 120.919 121.223 -0.175 0.000 2.079 121 L HA -0.262 4.091 4.340 0.021 0.000 0.210 121 L C 2.241 179.009 176.870 -0.171 0.000 1.081 121 L CA 1.305 56.008 54.840 -0.228 0.000 0.752 121 L CB -0.793 41.180 42.059 -0.143 0.000 0.896 121 L HN 0.291 nan 8.230 nan 0.000 0.433 122 D N 0.462 120.787 120.400 -0.125 0.000 2.078 122 D HA -0.177 4.476 4.640 0.021 0.000 0.193 122 D C 2.314 178.567 176.300 -0.078 0.000 0.990 122 D CA 1.412 55.346 54.000 -0.109 0.000 0.827 122 D CB -0.092 40.658 40.800 -0.083 0.000 0.975 122 D HN 0.181 nan 8.370 nan 0.000 0.451 123 L N -0.036 121.158 121.223 -0.048 0.000 2.083 123 L HA -0.160 4.192 4.340 0.021 0.000 0.209 123 L C 2.570 179.456 176.870 0.026 0.000 1.083 123 L CA 0.509 55.357 54.840 0.013 0.000 0.752 123 L CB -0.405 41.668 42.059 0.022 0.000 0.899 123 L HN 0.169 nan 8.230 nan 0.000 0.433 124 L N 0.179 121.363 121.223 -0.064 0.000 2.017 124 L HA -0.065 4.287 4.340 0.021 0.000 0.208 124 L C 2.385 179.249 176.870 -0.011 0.000 1.073 124 L CA 2.130 56.931 54.840 -0.066 0.000 0.745 124 L CB -1.057 40.839 42.059 -0.271 0.000 0.894 124 L HN 0.119 nan 8.230 nan 0.000 0.432 125 G N -1.455 107.304 108.800 -0.068 0.000 2.442 125 G HA2 -0.282 3.691 3.960 0.021 0.000 0.219 125 G HA3 -0.282 3.691 3.960 0.021 0.000 0.219 125 G C 1.467 176.345 174.900 -0.036 0.000 1.141 125 G CA 0.825 45.888 45.100 -0.062 0.000 0.763 125 G HN 0.553 nan 8.290 nan 0.000 0.554 126 Q N -0.846 118.935 119.800 -0.032 0.000 2.079 126 Q HA -0.118 4.234 4.340 0.021 0.000 0.200 126 Q C 2.268 178.310 176.000 0.069 0.000 0.974 126 Q CA 1.442 57.210 55.803 -0.058 0.000 0.840 126 Q CB -0.209 28.417 28.738 -0.186 0.000 0.898 126 Q HN 0.754 nan 8.270 nan 0.000 0.430 127 H N 0.583 119.702 119.070 0.082 0.000 2.326 127 H HA -0.031 4.538 4.556 0.021 0.000 0.301 127 H C 1.586 176.953 175.328 0.065 0.000 1.081 127 H CA 1.357 57.474 56.048 0.115 0.000 1.334 127 H CB -0.064 29.744 29.762 0.076 0.000 1.385 127 H HN 0.106 nan 8.280 nan 0.000 0.504 128 L N -0.404 120.777 121.223 -0.070 0.000 2.552 128 L HA 0.121 4.474 4.340 0.021 0.000 0.227 128 L C 1.528 178.346 176.870 -0.087 0.000 1.146 128 L CA 0.552 55.327 54.840 -0.109 0.000 0.858 128 L CB -0.206 41.852 42.059 -0.002 0.000 0.969 128 L HN 0.693 nan 8.230 nan 0.000 0.451 129 G N 0.975 109.731 108.800 -0.072 0.000 2.198 129 G HA2 -0.245 3.728 3.960 0.021 0.000 0.260 129 G HA3 -0.245 3.728 3.960 0.021 0.000 0.260 129 G C 0.157 175.034 174.900 -0.038 0.000 1.025 129 G CA 0.393 45.460 45.100 -0.054 0.000 0.769 129 G HN 0.314 nan 8.290 nan 0.000 0.507 130 V N -2.805 117.089 119.914 -0.034 0.000 3.126 130 V HA 0.829 4.962 4.120 0.021 0.000 0.314 130 V C 0.309 176.387 176.094 -0.026 0.000 1.138 130 V CA -1.040 61.246 62.300 -0.023 0.000 1.034 130 V CB 1.737 33.550 31.823 -0.017 0.000 1.075 130 V HN 0.680 nan 8.190 nan 0.000 0.442 131 N N 0.233 118.933 118.700 -0.001 0.000 2.513 131 N HA 0.310 5.063 4.740 0.021 0.000 0.274 131 N C 0.671 176.166 175.510 -0.026 0.000 1.189 131 N CA -0.525 52.536 53.050 0.019 0.000 0.975 131 N CB 1.861 40.429 38.487 0.136 0.000 1.157 131 N HN 0.426 nan 8.380 nan 0.000 0.465 132 V N 1.585 121.387 119.914 -0.186 0.000 2.324 132 V HA -0.305 3.828 4.120 0.021 0.000 0.250 132 V C 2.619 178.713 176.094 0.001 0.000 1.060 132 V CA 2.426 64.603 62.300 -0.204 0.000 1.042 132 V CB -1.306 30.258 31.823 -0.432 0.000 0.650 132 V HN 0.939 nan 8.190 nan 0.000 0.450 133 A N -0.444 122.522 122.820 0.243 0.000 1.986 133 A HA -0.240 4.093 4.320 0.021 0.000 0.220 133 A C 2.400 180.016 177.584 0.053 0.000 1.171 133 A CA 2.318 54.454 52.037 0.165 0.000 0.640 133 A CB -0.590 18.505 19.000 0.158 0.000 0.811 133 A HN 0.555 nan 8.150 nan 0.000 0.451 134 S N -0.592 115.133 115.700 0.041 0.000 2.461 134 S HA 0.085 4.568 4.470 0.021 0.000 0.228 134 S C 1.394 175.995 174.600 0.002 0.000 1.005 134 S CA 0.784 58.990 58.200 0.010 0.000 0.942 134 S CB -0.215 62.989 63.200 0.006 0.000 0.776 134 S HN 0.532 nan 8.310 nan 0.000 0.514 135 L N 0.811 122.033 121.223 -0.003 0.000 2.591 135 L HA 0.275 4.628 4.340 0.021 0.000 0.228 135 L C -0.072 176.807 176.870 0.015 0.000 1.133 135 L CA 0.253 55.093 54.840 -0.002 0.000 0.880 135 L CB -0.102 41.937 42.059 -0.034 0.000 1.033 135 L HN 0.170 nan 8.230 nan 0.000 0.450 136 L N -1.583 119.643 121.223 0.006 0.000 2.330 136 L HA 0.622 4.975 4.340 0.021 0.000 0.271 136 L C 1.294 178.151 176.870 -0.022 0.000 1.013 136 L CA -0.422 54.419 54.840 0.003 0.000 0.816 136 L CB 1.354 43.409 42.059 -0.006 0.000 1.287 136 L HN 0.119 nan 8.230 nan 0.000 0.435 137 G N 1.187 109.970 108.800 -0.028 0.000 2.685 137 G HA2 -0.331 3.641 3.960 0.021 0.000 0.329 137 G HA3 -0.331 3.641 3.960 0.021 0.000 0.329 137 G C 0.302 175.178 174.900 -0.040 0.000 1.271 137 G CA 0.653 45.723 45.100 -0.050 0.000 1.003 137 G HN 0.744 nan 8.290 nan 0.000 0.549 138 D N 3.041 123.407 120.400 -0.056 0.000 2.491 138 D HA 0.463 5.116 4.640 0.021 0.000 0.228 138 D C 1.292 177.568 176.300 -0.041 0.000 1.183 138 D CA 1.600 55.574 54.000 -0.043 0.000 0.827 138 D CB -0.180 40.592 40.800 -0.047 0.000 0.989 138 D HN 1.477 nan 8.370 nan 0.000 0.494 139 G N 1.332 110.110 108.800 -0.038 0.000 2.728 139 G HA2 -0.253 3.720 3.960 0.021 0.000 0.294 139 G HA3 -0.253 3.720 3.960 0.021 0.000 0.294 139 G C -0.247 174.627 174.900 -0.043 0.000 1.342 139 G CA -0.820 44.262 45.100 -0.030 0.000 0.866 139 G HN 0.300 nan 8.290 nan 0.000 0.534 140 Q N 0.044 119.826 119.800 -0.031 0.000 2.263 140 Q HA 0.220 4.572 4.340 0.021 0.000 0.289 140 Q C 1.121 177.087 176.000 -0.056 0.000 1.061 140 Q CA 0.539 56.320 55.803 -0.037 0.000 0.927 140 Q CB 0.321 29.046 28.738 -0.021 0.000 1.154 140 Q HN 0.530 nan 8.270 nan 0.000 0.378 141 Q N 3.249 123.004 119.800 -0.075 0.000 2.378 141 Q HA 0.141 4.494 4.340 0.021 0.000 0.229 141 Q C -0.049 175.906 176.000 -0.074 0.000 0.882 141 Q CA 0.681 56.430 55.803 -0.089 0.000 0.936 141 Q CB 0.870 29.529 28.738 -0.132 0.000 1.092 141 Q HN 0.677 nan 8.270 nan 0.000 0.535 142 R N -0.844 119.617 120.500 -0.065 0.000 2.781 142 R HA 0.530 4.883 4.340 0.021 0.000 0.269 142 R C 0.294 176.560 176.300 -0.058 0.000 1.025 142 R CA -0.192 55.876 56.100 -0.054 0.000 0.914 142 R CB 0.486 30.759 30.300 -0.044 0.000 1.236 142 R HN -0.098 nan 8.270 nan 0.000 0.465 143 S N -1.716 113.951 115.700 -0.055 0.000 2.559 143 S HA 0.082 4.565 4.470 0.021 0.000 0.226 143 S C -0.055 174.495 174.600 -0.083 0.000 1.000 143 S CA -0.241 57.917 58.200 -0.070 0.000 0.948 143 S CB -0.152 63.010 63.200 -0.062 0.000 0.870 143 S HN 0.679 nan 8.310 nan 0.000 0.497 144 E N -0.035 120.128 120.200 -0.062 0.000 2.366 144 E HA 0.639 5.002 4.350 0.021 0.000 0.278 144 E C -1.822 174.765 176.600 -0.021 0.000 0.923 144 E CA -1.107 55.259 56.400 -0.057 0.000 0.761 144 E CB 1.924 31.595 29.700 -0.049 0.000 1.231 144 E HN -0.029 nan 8.360 nan 0.000 0.443 145 V N 1.626 121.541 119.914 0.001 0.000 2.495 145 V HA 0.272 4.404 4.120 0.021 0.000 0.298 145 V C -0.291 175.848 176.094 0.075 0.000 1.031 145 V CA -0.712 61.621 62.300 0.055 0.000 0.871 145 V CB 1.505 33.388 31.823 0.100 0.000 0.988 145 V HN 0.796 nan 8.190 nan 0.000 0.432 146 E N 5.072 125.320 120.200 0.079 0.000 2.194 146 E HA 0.394 4.756 4.350 0.021 0.000 0.284 146 E C -0.639 176.027 176.600 0.110 0.000 1.035 146 E CA -0.461 55.985 56.400 0.077 0.000 0.836 146 E CB 0.635 30.369 29.700 0.057 0.000 1.070 146 E HN 0.498 nan 8.360 nan 0.000 0.401 147 M N 3.991 123.677 119.600 0.144 0.000 2.654 147 M HA 0.360 4.853 4.480 0.021 0.000 0.310 147 M C -0.517 175.867 176.300 0.140 0.000 1.211 147 M CA -1.176 54.233 55.300 0.181 0.000 0.947 147 M CB 1.002 33.787 32.600 0.308 0.000 1.647 147 M HN 0.439 nan 8.290 nan 0.000 0.481 148 L N -0.492 120.691 121.223 -0.066 0.000 2.313 148 L HA 0.980 5.332 4.340 0.021 0.000 0.268 148 L C 0.215 176.484 176.870 -1.001 0.000 1.010 148 L CA -0.581 54.017 54.840 -0.403 0.000 0.814 148 L CB 0.623 42.463 42.059 -0.366 0.000 1.304 148 L HN 0.704 nan 8.230 nan 0.000 0.441 149 G N 0.052 107.912 108.800 -1.567 0.000 2.350 149 G HA2 0.334 4.306 3.960 0.021 0.000 0.306 149 G HA3 0.334 4.306 3.960 0.021 0.000 0.306 149 G C -1.246 173.353 174.900 -0.503 0.000 1.094 149 G CA -0.183 43.910 45.100 -1.677 0.000 0.953 149 G HN 0.538 nan 8.290 nan 0.000 0.420 150 Y N 4.262 124.332 120.300 -0.382 0.000 2.627 150 Y HA 0.308 4.870 4.550 0.022 0.000 0.347 150 Y C 0.541 176.561 175.900 0.198 0.000 1.099 150 Y CA -1.136 56.910 58.100 -0.090 0.000 1.408 150 Y CB 0.080 38.538 38.460 -0.003 0.000 1.247 150 Y HN 0.278 nan 8.280 nan 0.000 0.506 151 L N 5.324 126.758 121.223 0.352 0.000 2.326 151 L HA 0.377 4.729 4.340 0.021 0.000 0.278 151 L C -0.659 176.278 176.870 0.112 0.000 1.092 151 L CA -0.277 54.760 54.840 0.328 0.000 0.810 151 L CB 0.732 42.822 42.059 0.051 0.000 1.153 151 L HN 0.344 nan 8.230 nan 0.000 0.439 152 F N 0.772 120.843 119.950 0.201 0.000 2.588 152 F HA 0.472 5.013 4.527 0.022 0.000 0.314 152 F C -0.075 175.627 175.800 -0.163 0.000 1.069 152 F CA -0.508 57.432 58.000 -0.101 0.000 0.931 152 F CB 1.793 40.563 39.000 -0.383 0.000 1.260 152 F HN 0.108 nan 8.300 nan 0.000 0.465 153 F N 1.867 121.931 119.950 0.190 0.000 2.484 153 F HA 0.437 4.976 4.527 0.021 0.000 0.360 153 F C 0.108 175.931 175.800 0.039 0.000 1.101 153 F CA -0.415 57.649 58.000 0.107 0.000 1.251 153 F CB 0.571 39.610 39.000 0.065 0.000 1.132 153 F HN -0.084 nan 8.300 nan 0.000 0.570 154 V N 2.854 122.888 119.914 0.201 0.000 2.459 154 V HA 0.630 4.763 4.120 0.021 0.000 0.295 154 V C 0.456 176.542 176.094 -0.012 0.000 1.029 154 V CA -0.931 61.376 62.300 0.012 0.000 0.874 154 V CB 1.312 33.136 31.823 0.001 0.000 0.985 154 V HN 0.907 nan 8.190 nan 0.000 0.438 155 G N 1.774 110.508 108.800 -0.109 0.000 2.504 155 G HA2 0.265 4.238 3.960 0.021 0.000 0.288 155 G HA3 0.265 4.238 3.960 0.021 0.000 0.288 155 G C -0.071 174.726 174.900 -0.172 0.000 1.182 155 G CA -0.543 44.481 45.100 -0.127 0.000 0.894 155 G HN 0.668 nan 8.290 nan 0.000 0.521 156 N N 0.073 118.693 118.700 -0.135 0.000 2.406 156 N HA -0.027 4.726 4.740 0.021 0.000 0.269 156 N C 1.969 177.357 175.510 -0.203 0.000 1.210 156 N CA -0.386 52.582 53.050 -0.136 0.000 0.966 156 N CB 0.437 38.875 38.487 -0.081 0.000 1.293 156 N HN 0.621 nan 8.380 nan 0.000 0.491 157 R N 2.817 123.139 120.500 -0.297 0.000 2.170 157 R HA -0.146 4.207 4.340 0.021 0.000 0.242 157 R C 0.856 177.051 176.300 -0.175 0.000 1.145 157 R CA 1.322 57.181 56.100 -0.402 0.000 0.984 157 R CB -0.098 29.925 30.300 -0.462 0.000 0.869 157 R HN 0.349 nan 8.270 nan 0.000 0.455 158 K N 0.446 120.772 120.400 -0.122 0.000 2.365 158 K HA 0.059 4.392 4.320 0.021 0.000 0.199 158 K C 1.821 178.378 176.600 -0.071 0.000 1.045 158 K CA 0.903 57.144 56.287 -0.076 0.000 0.962 158 K CB 0.147 32.614 32.500 -0.055 0.000 0.759 158 K HN 0.335 nan 8.250 nan 0.000 0.469 159 A N 1.166 123.938 122.820 -0.079 0.000 2.235 159 A HA -0.029 4.304 4.320 0.021 0.000 0.208 159 A C 1.118 178.657 177.584 -0.076 0.000 1.172 159 A CA 0.860 52.867 52.037 -0.049 0.000 0.786 159 A CB -0.355 18.629 19.000 -0.027 0.000 0.804 159 A HN 0.351 nan 8.150 nan 0.000 0.479 160 T N -4.503 109.961 114.554 -0.151 0.000 2.905 160 T HA 0.610 4.973 4.350 0.021 0.000 0.283 160 T C -2.624 171.896 174.700 -0.300 0.000 1.031 160 T CA -1.394 60.493 62.100 -0.356 0.000 1.002 160 T CB 2.083 70.725 68.868 -0.377 0.000 1.200 160 T HN -0.044 nan 8.240 nan 0.000 0.560 161 P HA 0.375 nan 4.420 nan 0.000 0.282 161 P C 0.170 177.352 177.300 -0.196 0.000 1.327 161 P CA -0.282 62.665 63.100 -0.255 0.000 0.949 161 P CB 0.138 31.706 31.700 -0.220 0.000 1.445 162 L N 2.308 123.389 121.223 -0.236 0.000 2.467 162 L HA 0.164 4.517 4.340 0.021 0.000 0.270 162 L C -1.426 175.343 176.870 -0.169 0.000 1.205 162 L CA -1.576 53.138 54.840 -0.211 0.000 0.828 162 L CB -0.281 41.596 42.059 -0.303 0.000 1.101 162 L HN -0.161 nan 8.230 nan 0.000 0.479 163 P HA 0.094 nan 4.420 nan 0.000 0.220 163 P C -0.833 176.278 177.300 -0.315 0.000 1.778 163 P CA -0.179 62.805 63.100 -0.194 0.000 0.912 163 P CB -0.408 31.247 31.700 -0.075 0.000 1.861 164 Y N 1.089 121.256 120.300 -0.223 0.000 2.511 164 Y HA -0.011 4.551 4.550 0.021 0.000 0.332 164 Y C 1.907 177.706 175.900 -0.168 0.000 1.177 164 Y CA -0.099 57.877 58.100 -0.207 0.000 1.422 164 Y CB 0.621 38.987 38.460 -0.156 0.000 1.271 164 Y HN 0.279 nan 8.280 nan 0.000 0.550 165 Q N 1.661 121.456 119.800 -0.008 0.000 2.407 165 Q HA 0.609 4.962 4.340 0.021 0.000 0.214 165 Q C -0.691 175.074 176.000 -0.392 0.000 1.043 165 Q CA -0.591 55.103 55.803 -0.181 0.000 0.983 165 Q CB 1.303 29.896 28.738 -0.241 0.000 1.211 165 Q HN 0.638 nan 8.270 nan 0.000 0.564 166 S N -0.730 114.650 115.700 -0.534 0.000 2.567 166 S HA 0.312 4.794 4.470 0.021 0.000 0.270 166 S C -1.183 173.170 174.600 -0.413 0.000 1.152 166 S CA -1.017 56.814 58.200 -0.615 0.000 0.835 166 S CB 1.494 64.557 63.200 -0.228 0.000 1.115 166 S HN 0.712 nan 8.310 nan 0.000 0.459 167 Q N 0.634 120.305 119.800 -0.214 0.000 2.903 167 Q HA 0.302 4.655 4.340 0.021 0.000 0.342 167 Q C -2.278 173.739 176.000 0.028 0.000 0.808 167 Q CA -1.671 54.106 55.803 -0.043 0.000 1.004 167 Q CB 1.330 30.096 28.738 0.047 0.000 1.470 167 Q HN 0.533 nan 8.270 nan 0.000 0.387 168 P HA -0.171 nan 4.420 nan 0.000 0.221 168 P C 0.123 177.433 177.300 0.016 0.000 1.145 168 P CA 1.325 64.431 63.100 0.010 0.000 0.795 168 P CB 0.443 32.138 31.700 -0.009 0.000 0.775 169 D N -1.376 119.033 120.400 0.015 0.000 2.417 169 D HA 0.026 4.679 4.640 0.021 0.000 0.207 169 D C 0.259 176.577 176.300 0.030 0.000 1.075 169 D CA -0.053 53.957 54.000 0.018 0.000 0.851 169 D CB -0.440 40.366 40.800 0.010 0.000 0.976 169 D HN 0.141 nan 8.370 nan 0.000 0.505 170 D N 0.511 120.939 120.400 0.047 0.000 2.667 170 D HA -0.102 4.551 4.640 0.021 0.000 0.226 170 D C 1.484 177.818 176.300 0.057 0.000 1.137 170 D CA 0.410 54.453 54.000 0.072 0.000 0.855 170 D CB 0.911 41.790 40.800 0.132 0.000 1.194 170 D HN -0.077 nan 8.370 nan 0.000 0.492 171 S N 1.898 117.629 115.700 0.053 0.000 2.402 171 S HA -0.168 4.315 4.470 0.021 0.000 0.229 171 S C 1.372 175.979 174.600 0.011 0.000 1.021 171 S CA -0.014 58.203 58.200 0.028 0.000 0.974 171 S CB -0.187 63.026 63.200 0.022 0.000 0.800 171 S HN 0.599 nan 8.310 nan 0.000 0.484 172 C N 3.360 122.668 119.300 0.012 0.000 2.464 172 C HA 0.311 4.784 4.460 0.021 0.000 0.370 172 C C 1.330 176.306 174.990 -0.023 0.000 1.267 172 C CA -0.755 58.218 59.018 -0.076 0.000 1.781 172 C CB -0.935 26.626 27.740 -0.298 0.000 2.431 172 C HN 0.407 nan 8.230 nan 0.000 0.556 173 D N 3.005 123.400 120.400 -0.007 0.000 2.116 173 D HA -0.165 4.488 4.640 0.021 0.000 0.193 173 D C 1.689 178.024 176.300 0.059 0.000 0.998 173 D CA 1.541 55.563 54.000 0.037 0.000 0.836 173 D CB -0.317 40.520 40.800 0.062 0.000 0.951 173 D HN 0.923 nan 8.370 nan 0.000 0.449 174 W N 0.648 121.891 121.300 -0.096 0.000 2.335 174 W HA -0.291 4.382 4.660 0.021 0.000 0.311 174 W C 1.552 178.098 176.519 0.045 0.000 1.213 174 W CA 0.976 58.282 57.345 -0.065 0.000 1.274 174 W CB -0.387 29.001 29.460 -0.121 0.000 1.148 174 W HN 0.018 nan 8.180 nan 0.000 0.498 175 Y N 0.777 120.957 120.300 -0.200 0.000 2.224 175 Y HA -0.170 4.393 4.550 0.021 0.000 0.289 175 Y C 2.787 178.556 175.900 -0.218 0.000 1.146 175 Y CA 1.690 59.635 58.100 -0.259 0.000 1.182 175 Y CB -1.532 36.917 38.460 -0.019 0.000 0.983 175 Y HN 0.046 nan 8.280 nan 0.000 0.524 176 R N 0.251 120.772 120.500 0.035 0.000 2.064 176 R HA -0.100 4.252 4.340 0.021 0.000 0.228 176 R C 2.151 178.429 176.300 -0.038 0.000 1.144 176 R CA 1.356 57.482 56.100 0.043 0.000 0.932 176 R CB -0.596 29.724 30.300 0.033 0.000 0.833 176 R HN 0.262 nan 8.270 nan 0.000 0.429 177 L N 1.347 122.499 121.223 -0.118 0.000 2.362 177 L HA -0.109 4.244 4.340 0.021 0.000 0.219 177 L C 2.368 179.082 176.870 -0.259 0.000 1.134 177 L CA 1.067 55.830 54.840 -0.128 0.000 0.807 177 L CB -0.340 41.679 42.059 -0.066 0.000 0.927 177 L HN 0.327 nan 8.230 nan 0.000 0.447 178 R N -1.133 119.005 120.500 -0.603 0.000 2.328 178 R HA -0.097 4.256 4.340 0.021 0.000 0.207 178 R C 1.074 177.091 176.300 -0.472 0.000 1.056 178 R CA 0.988 56.630 56.100 -0.763 0.000 1.016 178 R CB -0.426 28.958 30.300 -1.527 0.000 0.872 178 R HN 0.470 nan 8.270 nan 0.000 0.471 179 H N 0.252 119.254 119.070 -0.113 0.000 2.755 179 H HA 0.287 4.856 4.556 0.022 0.000 0.273 179 H C -0.361 174.914 175.328 -0.088 0.000 1.055 179 H CA -0.232 55.768 56.048 -0.080 0.000 1.191 179 H CB 0.585 30.302 29.762 -0.075 0.000 1.536 179 H HN 0.222 nan 8.280 nan 0.000 0.529 180 E N 1.523 121.726 120.200 0.006 0.000 2.202 180 E HA 0.132 4.495 4.350 0.021 0.000 0.272 180 E C 0.050 176.644 176.600 -0.011 0.000 0.951 180 E CA -0.646 55.750 56.400 -0.006 0.000 0.813 180 E CB 2.166 31.868 29.700 0.002 0.000 1.151 180 E HN 0.284 nan 8.360 nan 0.000 0.398 181 E N 1.050 121.236 120.200 -0.022 0.000 2.568 181 E HA 0.119 4.482 4.350 0.021 0.000 0.262 181 E C -1.170 175.453 176.600 0.039 0.000 0.961 181 E CA 0.168 56.563 56.400 -0.009 0.000 0.945 181 E CB 0.353 30.041 29.700 -0.019 0.000 0.924 181 E HN 0.504 nan 8.360 nan 0.000 0.467 182 A N 6.155 129.025 122.820 0.083 0.000 2.611 182 A HA 0.361 4.694 4.320 0.021 0.000 0.282 182 A C -0.455 177.292 177.584 0.271 0.000 1.114 182 A CA -0.654 51.472 52.037 0.148 0.000 0.800 182 A CB 0.932 20.021 19.000 0.149 0.000 1.325 182 A HN 0.600 nan 8.150 nan 0.000 0.411 183 M N 1.765 121.506 119.600 0.234 0.000 2.821 183 M HA 0.164 4.657 4.480 0.021 0.000 0.432 183 M C 0.147 176.548 176.300 0.168 0.000 1.291 183 M CA 0.332 55.761 55.300 0.215 0.000 0.838 183 M CB 0.027 32.632 32.600 0.009 0.000 1.505 183 M HN 0.840 nan 8.290 nan 0.000 0.523 184 T N -3.460 111.244 114.554 0.250 0.000 2.883 184 T HA 0.582 4.945 4.350 0.021 0.000 0.296 184 T C -2.569 172.269 174.700 0.229 0.000 1.117 184 T CA -1.391 60.824 62.100 0.191 0.000 1.006 184 T CB 2.841 71.770 68.868 0.102 0.000 1.191 184 T HN -0.275 nan 8.240 nan 0.000 0.508 185 P HA -0.046 nan 4.420 nan 0.000 0.215 185 P C 0.944 178.297 177.300 0.089 0.000 1.157 185 P CA 1.126 64.309 63.100 0.138 0.000 0.868 185 P CB -0.057 31.709 31.700 0.110 0.000 0.788 186 D N -0.653 119.792 120.400 0.075 0.000 2.158 186 D HA -0.144 4.509 4.640 0.021 0.000 0.197 186 D C 1.932 178.267 176.300 0.059 0.000 0.995 186 D CA 1.677 55.708 54.000 0.052 0.000 0.846 186 D CB -0.794 40.031 40.800 0.041 0.000 0.941 186 D HN 0.089 nan 8.370 nan 0.000 0.456 187 A N 0.204 123.073 122.820 0.081 0.000 2.067 187 A HA -0.025 4.308 4.320 0.021 0.000 0.217 187 A C 2.265 179.899 177.584 0.083 0.000 1.156 187 A CA 0.997 53.085 52.037 0.085 0.000 0.683 187 A CB -0.422 18.639 19.000 0.102 0.000 0.808 187 A HN 0.203 nan 8.150 nan 0.000 0.455 188 V N -0.363 119.594 119.914 0.071 0.000 2.323 188 V HA -0.141 3.992 4.120 0.021 0.000 0.244 188 V C 2.210 178.307 176.094 0.005 0.000 1.041 188 V CA 2.393 64.697 62.300 0.006 0.000 1.025 188 V CB -0.524 31.236 31.823 -0.105 0.000 0.656 188 V HN 0.263 nan 8.190 nan 0.000 0.451 189 V N 1.085 121.008 119.914 0.016 0.000 2.453 189 V HA -0.257 3.875 4.120 0.021 0.000 0.252 189 V C 3.267 179.393 176.094 0.053 0.000 1.068 189 V CA 2.824 65.139 62.300 0.025 0.000 1.070 189 V CB -1.677 30.157 31.823 0.020 0.000 0.664 189 V HN 0.763 nan 8.190 nan 0.000 0.461 190 R N -0.279 120.257 120.500 0.059 0.000 2.115 190 R HA 0.030 4.383 4.340 0.021 0.000 0.230 190 R C 2.123 178.497 176.300 0.122 0.000 1.111 190 R CA 1.672 57.820 56.100 0.080 0.000 0.976 190 R CB -1.054 29.285 30.300 0.066 0.000 0.870 190 R HN 0.570 nan 8.270 nan 0.000 0.445 191 L N -0.065 121.235 121.223 0.128 0.000 2.056 191 L HA -0.054 4.299 4.340 0.021 0.000 0.207 191 L C 3.208 180.204 176.870 0.210 0.000 1.078 191 L CA 1.180 56.153 54.840 0.221 0.000 0.749 191 L CB -0.471 41.730 42.059 0.238 0.000 0.901 191 L HN 0.513 nan 8.230 nan 0.000 0.433 192 A N 0.058 122.892 122.820 0.023 0.000 1.865 192 A HA -0.273 4.060 4.320 0.021 0.000 0.217 192 A C 2.097 179.738 177.584 0.095 0.000 1.191 192 A CA 1.950 53.844 52.037 -0.238 0.000 0.623 192 A CB -0.621 17.996 19.000 -0.638 0.000 0.826 192 A HN 0.443 nan 8.150 nan 0.000 0.444 193 E N -0.482 119.877 120.200 0.265 0.000 2.065 193 E HA -0.245 4.118 4.350 0.021 0.000 0.201 193 E C 2.306 179.108 176.600 0.336 0.000 1.016 193 E CA 1.370 57.986 56.400 0.360 0.000 0.818 193 E CB -0.358 29.452 29.700 0.184 0.000 0.749 193 E HN 0.631 nan 8.360 nan 0.000 0.453 194 A N 1.060 124.043 122.820 0.272 0.000 1.972 194 A HA -0.098 4.235 4.320 0.021 0.000 0.219 194 A C 2.315 180.058 177.584 0.264 0.000 1.169 194 A CA 1.686 53.886 52.037 0.273 0.000 0.635 194 A CB -0.542 18.644 19.000 0.311 0.000 0.810 194 A HN 0.313 nan 8.150 nan 0.000 0.446 195 A N -1.228 121.753 122.820 0.270 0.000 1.855 195 A HA -0.068 4.265 4.320 0.021 0.000 0.215 195 A C 2.122 179.867 177.584 0.268 0.000 1.191 195 A CA 1.568 53.667 52.037 0.103 0.000 0.613 195 A CB -0.964 18.069 19.000 0.055 0.000 0.829 195 A HN 0.734 nan 8.150 nan 0.000 0.442 196 Y N 1.078 121.575 120.300 0.327 0.000 2.114 196 Y HA -0.320 4.242 4.550 0.021 0.000 0.282 196 Y C 2.375 178.334 175.900 0.098 0.000 1.165 196 Y CA 2.615 60.892 58.100 0.294 0.000 1.148 196 Y CB -0.421 38.296 38.460 0.429 0.000 0.972 196 Y HN 0.578 nan 8.280 nan 0.000 0.504 197 E N 0.284 120.586 120.200 0.170 0.000 2.058 197 E HA -0.325 4.038 4.350 0.021 0.000 0.194 197 E C 2.190 178.646 176.600 -0.240 0.000 0.997 197 E CA 1.882 58.270 56.400 -0.021 0.000 0.801 197 E CB -0.338 29.424 29.700 0.104 0.000 0.746 197 E HN 0.501 nan 8.360 nan 0.000 0.450 198 K N -1.034 119.187 120.400 -0.297 0.000 2.186 198 K HA -0.086 4.246 4.320 0.021 0.000 0.202 198 K C 1.025 177.130 176.600 -0.826 0.000 1.052 198 K CA 1.274 57.198 56.287 -0.606 0.000 0.965 198 K CB 0.008 32.037 32.500 -0.786 0.000 0.746 198 K HN 0.277 nan 8.250 nan 0.000 0.457 199 Y N -1.372 118.648 120.300 -0.465 0.000 2.430 199 Y HA 0.329 4.893 4.550 0.022 0.000 0.254 199 Y C 0.982 176.394 175.900 -0.814 0.000 1.088 199 Y CA -0.172 57.529 58.100 -0.665 0.000 1.267 199 Y CB 1.332 39.236 38.460 -0.928 0.000 1.204 199 Y HN 0.144 nan 8.280 nan 0.000 0.515 200 G N 0.963 109.379 108.800 -0.641 0.000 2.225 200 G HA2 -0.300 3.673 3.960 0.021 0.000 0.264 200 G HA3 -0.300 3.673 3.960 0.021 0.000 0.264 200 G C -0.300 174.324 174.900 -0.459 0.000 1.060 200 G CA -0.404 44.279 45.100 -0.694 0.000 0.833 200 G HN 0.143 nan 8.290 nan 0.000 0.498 201 F N 0.187 120.024 119.950 -0.189 0.000 2.563 201 F HA 0.237 4.777 4.527 0.022 0.000 0.363 201 F C 1.615 177.284 175.800 -0.218 0.000 1.123 201 F CA 0.019 57.822 58.000 -0.329 0.000 1.307 201 F CB 0.511 38.992 39.000 -0.865 0.000 1.115 201 F HN 0.074 nan 8.300 nan 0.000 0.592 202 N N 0.971 119.663 118.700 -0.013 0.000 2.254 202 N HA 0.025 4.778 4.740 0.021 0.000 0.190 202 N C -0.734 174.705 175.510 -0.119 0.000 1.107 202 N CA 0.352 53.415 53.050 0.022 0.000 0.869 202 N CB 0.386 38.911 38.487 0.062 0.000 0.983 202 N HN 0.534 nan 8.380 nan 0.000 0.487 203 D N -0.174 120.017 120.400 -0.349 0.000 2.738 203 D HA 0.417 5.070 4.640 0.021 0.000 0.237 203 D C -0.899 174.928 176.300 -0.788 0.000 1.123 203 D CA -0.226 53.552 54.000 -0.370 0.000 0.856 203 D CB 1.635 42.331 40.800 -0.172 0.000 1.552 203 D HN -0.178 nan 8.370 nan 0.000 0.480 204 F N 0.340 120.132 119.950 -0.263 0.000 2.588 204 F HA 0.411 4.950 4.527 0.021 0.000 0.310 204 F C 0.231 175.824 175.800 -0.345 0.000 1.082 204 F CA -0.897 56.886 58.000 -0.360 0.000 0.929 204 F CB 2.456 41.251 39.000 -0.343 0.000 1.254 204 F HN -0.112 nan 8.300 nan 0.000 0.455 205 K N 2.207 122.482 120.400 -0.208 0.000 2.345 205 K HA 0.681 5.014 4.320 0.021 0.000 0.255 205 K C -1.943 174.528 176.600 -0.215 0.000 0.934 205 K CA -0.878 55.210 56.287 -0.331 0.000 0.801 205 K CB 1.866 33.963 32.500 -0.672 0.000 1.137 205 K HN 0.597 nan 8.250 nan 0.000 0.424 206 L N 4.291 125.405 121.223 -0.183 0.000 2.280 206 L HA 0.394 4.747 4.340 0.021 0.000 0.287 206 L C -0.805 175.965 176.870 -0.167 0.000 1.023 206 L CA -0.409 54.326 54.840 -0.175 0.000 0.819 206 L CB 1.044 42.997 42.059 -0.176 0.000 1.212 206 L HN 0.496 nan 8.230 nan 0.000 0.420 207 K N 3.844 124.076 120.400 -0.280 0.000 2.378 207 K HA 0.553 4.886 4.320 0.021 0.000 0.288 207 K C 0.269 176.859 176.600 -0.016 0.000 1.057 207 K CA 0.392 56.532 56.287 -0.246 0.000 0.971 207 K CB 0.497 32.540 32.500 -0.763 0.000 0.975 207 K HN 0.794 nan 8.250 nan 0.000 0.475 208 G N 1.953 110.793 108.800 0.066 0.000 2.782 208 G HA2 0.453 4.426 3.960 0.021 0.000 0.201 208 G HA3 0.453 4.426 3.960 0.021 0.000 0.201 208 G C 0.339 175.339 174.900 0.166 0.000 1.374 208 G CA -0.603 44.615 45.100 0.197 0.000 1.039 208 G HN 1.109 nan 8.290 nan 0.000 0.576 209 G N -2.401 106.491 108.800 0.154 0.000 2.198 209 G HA2 -0.145 3.828 3.960 0.021 0.000 0.260 209 G HA3 -0.145 3.828 3.960 0.021 0.000 0.260 209 G C 0.596 175.601 174.900 0.174 0.000 1.025 209 G CA 0.773 45.953 45.100 0.132 0.000 0.769 209 G HN 1.083 nan 8.290 nan 0.000 0.507 210 V N -0.914 119.102 119.914 0.171 0.000 2.854 210 V HA 0.422 4.554 4.120 0.021 0.000 0.236 210 V C 1.570 177.652 176.094 -0.020 0.000 1.157 210 V CA 1.485 63.828 62.300 0.072 0.000 1.187 210 V CB -0.062 31.788 31.823 0.045 0.000 0.949 210 V HN 0.353 nan 8.190 nan 0.000 0.488 211 L N -0.467 120.714 121.223 -0.070 0.000 2.341 211 L HA 0.821 5.174 4.340 0.021 0.000 0.267 211 L C 0.391 177.284 176.870 0.038 0.000 1.022 211 L CA -0.852 53.936 54.840 -0.086 0.000 0.844 211 L CB 0.767 42.688 42.059 -0.231 0.000 1.436 211 L HN 0.139 nan 8.230 nan 0.000 0.483 212 A N -0.038 122.788 122.820 0.009 0.000 2.520 212 A HA 0.326 4.659 4.320 0.021 0.000 0.235 212 A C 1.256 178.863 177.584 0.037 0.000 1.065 212 A CA 0.431 52.479 52.037 0.018 0.000 0.764 212 A CB -0.014 18.963 19.000 -0.038 0.000 1.002 212 A HN 0.930 nan 8.150 nan 0.000 0.502 213 G N 0.231 109.014 108.800 -0.029 0.000 2.440 213 G HA2 -0.076 3.897 3.960 0.021 0.000 0.218 213 G HA3 -0.076 3.897 3.960 0.021 0.000 0.218 213 G C 1.352 176.137 174.900 -0.192 0.000 1.154 213 G CA 1.716 46.712 45.100 -0.173 0.000 0.767 213 G HN 1.164 nan 8.290 nan 0.000 0.552 214 E N 0.506 120.562 120.200 -0.240 0.000 2.209 214 E HA -0.128 4.235 4.350 0.021 0.000 0.196 214 E C 2.098 178.638 176.600 -0.100 0.000 0.993 214 E CA 1.683 57.956 56.400 -0.211 0.000 0.819 214 E CB -0.497 29.073 29.700 -0.216 0.000 0.745 214 E HN 0.710 nan 8.360 nan 0.000 0.477 215 E N -0.836 119.340 120.200 -0.041 0.000 2.140 215 E HA -0.073 4.289 4.350 0.021 0.000 0.191 215 E C 2.117 178.778 176.600 0.102 0.000 0.973 215 E CA 0.608 57.014 56.400 0.011 0.000 0.829 215 E CB 0.116 29.805 29.700 -0.018 0.000 0.781 215 E HN 0.685 nan 8.360 nan 0.000 0.466 216 E N 0.374 120.668 120.200 0.157 0.000 2.204 216 E HA -0.131 4.232 4.350 0.021 0.000 0.194 216 E C 1.921 178.680 176.600 0.265 0.000 0.989 216 E CA 0.614 57.199 56.400 0.307 0.000 0.824 216 E CB 0.017 29.968 29.700 0.418 0.000 0.756 216 E HN 0.183 nan 8.360 nan 0.000 0.477 217 A N 1.688 124.624 122.820 0.194 0.000 1.940 217 A HA -0.231 4.102 4.320 0.021 0.000 0.219 217 A C 1.926 179.651 177.584 0.234 0.000 1.176 217 A CA 1.324 53.495 52.037 0.225 0.000 0.631 217 A CB -0.251 18.858 19.000 0.182 0.000 0.814 217 A HN 0.065 nan 8.150 nan 0.000 0.446 218 E N 0.159 120.468 120.200 0.181 0.000 2.110 218 E HA -0.108 4.254 4.350 0.021 0.000 0.193 218 E C 2.271 178.956 176.600 0.142 0.000 0.988 218 E CA 1.280 57.776 56.400 0.161 0.000 0.804 218 E CB -0.767 29.001 29.700 0.113 0.000 0.745 218 E HN 0.518 nan 8.360 nan 0.000 0.458 219 S N 0.587 116.387 115.700 0.166 0.000 2.383 219 S HA -0.103 4.380 4.470 0.021 0.000 0.229 219 S C 1.899 176.546 174.600 0.078 0.000 1.030 219 S CA 0.638 58.916 58.200 0.132 0.000 1.002 219 S CB -0.069 63.234 63.200 0.171 0.000 0.829 219 S HN 0.158 nan 8.310 nan 0.000 0.467 220 I N 1.025 121.653 120.570 0.097 0.000 2.163 220 I HA -0.096 4.087 4.170 0.021 0.000 0.240 220 I C 2.342 178.489 176.117 0.050 0.000 1.081 220 I CA 1.015 62.354 61.300 0.065 0.000 1.353 220 I CB -1.619 36.437 38.000 0.093 0.000 1.054 220 I HN 0.144 nan 8.210 nan 0.000 0.407 221 V N 1.619 121.573 119.914 0.067 0.000 2.252 221 V HA -0.323 3.810 4.120 0.021 0.000 0.249 221 V C 2.863 178.973 176.094 0.026 0.000 1.056 221 V CA 2.187 64.507 62.300 0.032 0.000 1.022 221 V CB -1.156 30.701 31.823 0.056 0.000 0.641 221 V HN 0.495 nan 8.190 nan 0.000 0.445 222 A N -0.676 122.169 122.820 0.040 0.000 1.933 222 A HA -0.149 4.184 4.320 0.021 0.000 0.218 222 A C 2.163 179.758 177.584 0.018 0.000 1.175 222 A CA 1.824 53.875 52.037 0.023 0.000 0.628 222 A CB -0.499 18.521 19.000 0.033 0.000 0.814 222 A HN 0.538 nan 8.150 nan 0.000 0.444 223 L N -1.077 120.166 121.223 0.034 0.000 2.217 223 L HA -0.067 4.286 4.340 0.021 0.000 0.211 223 L C 2.955 179.892 176.870 0.112 0.000 1.107 223 L CA 0.772 55.655 54.840 0.071 0.000 0.783 223 L CB -0.377 41.686 42.059 0.006 0.000 0.919 223 L HN 0.402 nan 8.230 nan 0.000 0.442 224 A N -0.449 122.407 122.820 0.059 0.000 1.929 224 A HA -0.193 4.140 4.320 0.021 0.000 0.216 224 A C 2.244 179.849 177.584 0.036 0.000 1.176 224 A CA 1.203 53.275 52.037 0.058 0.000 0.628 224 A CB -0.281 18.730 19.000 0.020 0.000 0.816 224 A HN 0.442 nan 8.150 nan 0.000 0.444 225 Q N -1.148 118.653 119.800 0.001 0.000 2.079 225 Q HA -0.162 4.191 4.340 0.021 0.000 0.200 225 Q C 2.347 178.292 176.000 -0.093 0.000 0.974 225 Q CA 1.474 57.256 55.803 -0.036 0.000 0.840 225 Q CB -0.167 28.549 28.738 -0.038 0.000 0.898 225 Q HN 0.514 nan 8.270 nan 0.000 0.430 226 R N 0.416 120.839 120.500 -0.128 0.000 2.096 226 R HA -0.078 4.275 4.340 0.021 0.000 0.235 226 R C -0.206 175.738 176.300 -0.592 0.000 1.127 226 R CA 1.241 57.119 56.100 -0.370 0.000 0.968 226 R CB 0.068 30.124 30.300 -0.408 0.000 0.861 226 R HN 0.093 nan 8.270 nan 0.000 0.440 227 F N 0.731 120.635 119.950 -0.076 0.000 2.531 227 F HA 0.387 4.927 4.527 0.022 0.000 0.333 227 F C -1.681 174.114 175.800 -0.007 0.000 1.292 227 F CA -2.409 55.565 58.000 -0.042 0.000 1.184 227 F CB 1.922 40.933 39.000 0.019 0.000 1.426 227 F HN -0.000 nan 8.300 nan 0.000 0.559 228 P HA -0.138 nan 4.420 nan 0.000 0.228 228 P C 0.845 178.193 177.300 0.079 0.000 1.151 228 P CA 1.205 64.343 63.100 0.063 0.000 0.770 228 P CB 0.384 32.093 31.700 0.014 0.000 0.786 229 Q N -0.921 118.947 119.800 0.113 0.000 2.352 229 Q HA 0.307 4.660 4.340 0.021 0.000 0.212 229 Q C 0.866 176.933 176.000 0.112 0.000 0.888 229 Q CA -0.037 55.825 55.803 0.099 0.000 0.934 229 Q CB -0.072 28.723 28.738 0.094 0.000 1.093 229 Q HN 0.138 nan 8.270 nan 0.000 0.523 230 A N 1.158 124.072 122.820 0.158 0.000 2.425 230 A HA 0.297 4.630 4.320 0.021 0.000 0.249 230 A C -0.261 177.373 177.584 0.083 0.000 1.084 230 A CA -0.276 51.844 52.037 0.139 0.000 0.781 230 A CB 0.356 19.493 19.000 0.229 0.000 1.019 230 A HN 0.146 nan 8.150 nan 0.000 0.490 231 R N 1.415 121.940 120.500 0.040 0.000 2.265 231 R HA 0.488 4.841 4.340 0.021 0.000 0.314 231 R C -1.020 175.253 176.300 -0.045 0.000 1.053 231 R CA 0.127 56.232 56.100 0.008 0.000 0.931 231 R CB 0.541 30.858 30.300 0.029 0.000 1.024 231 R HN 0.646 nan 8.270 nan 0.000 0.457 232 I N 0.698 121.212 120.570 -0.093 0.000 2.608 232 I HA 0.295 4.477 4.170 0.021 0.000 0.295 232 I C 0.103 176.027 176.117 -0.320 0.000 1.049 232 I CA -0.567 60.647 61.300 -0.144 0.000 1.063 232 I CB 2.575 40.548 38.000 -0.045 0.000 1.248 232 I HN 0.447 nan 8.210 nan 0.000 0.424 233 T N 5.031 119.356 114.554 -0.382 0.000 2.896 233 T HA 0.694 5.057 4.350 0.021 0.000 0.297 233 T C -1.791 172.767 174.700 -0.235 0.000 1.108 233 T CA -0.449 61.372 62.100 -0.464 0.000 1.004 233 T CB 1.607 69.926 68.868 -0.914 0.000 1.159 233 T HN 0.351 nan 8.240 nan 0.000 0.499 234 L N 3.342 124.474 121.223 -0.151 0.000 2.356 234 L HA 0.745 5.098 4.340 0.021 0.000 0.277 234 L C -1.409 175.395 176.870 -0.110 0.000 0.996 234 L CA -0.383 54.416 54.840 -0.069 0.000 0.822 234 L CB 1.830 43.929 42.059 0.066 0.000 1.256 234 L HN 0.637 nan 8.230 nan 0.000 0.413 235 D N 6.407 126.740 120.400 -0.110 0.000 2.446 235 D HA 0.487 5.140 4.640 0.021 0.000 0.251 235 D C -2.313 173.892 176.300 -0.158 0.000 1.137 235 D CA -1.955 51.969 54.000 -0.128 0.000 0.890 235 D CB 1.988 42.766 40.800 -0.037 0.000 1.071 235 D HN 0.342 nan 8.370 nan 0.000 0.528 236 P HA 0.182 nan 4.420 nan 0.000 0.261 236 P C -0.670 176.465 177.300 -0.275 0.000 1.352 236 P CA -0.121 62.738 63.100 -0.401 0.000 0.891 236 P CB -0.322 30.726 31.700 -1.086 0.000 1.383 237 N N 0.069 118.660 118.700 -0.182 0.000 2.727 237 N HA -0.182 4.571 4.740 0.021 0.000 0.249 237 N C 0.867 176.297 175.510 -0.132 0.000 1.048 237 N CA 0.701 53.694 53.050 -0.096 0.000 0.714 237 N CB -1.743 36.758 38.487 0.023 0.000 0.959 237 N HN 0.340 nan 8.380 nan 0.000 0.544 238 G N -1.559 107.103 108.800 -0.231 0.000 2.187 238 G HA2 -0.291 3.682 3.960 0.021 0.000 0.261 238 G HA3 -0.291 3.682 3.960 0.021 0.000 0.261 238 G C 1.092 175.904 174.900 -0.147 0.000 1.000 238 G CA 0.696 45.681 45.100 -0.191 0.000 0.718 238 G HN 0.925 nan 8.290 nan 0.000 0.519 239 A N -1.038 121.660 122.820 -0.204 0.000 2.015 239 A HA 0.290 4.623 4.320 0.021 0.000 0.219 239 A C 1.237 178.877 177.584 0.092 0.000 1.163 239 A CA 1.045 53.039 52.037 -0.072 0.000 0.646 239 A CB -0.185 18.788 19.000 -0.044 0.000 0.806 239 A HN 0.586 nan 8.150 nan 0.000 0.448 240 W N 0.948 122.247 121.300 -0.001 0.000 2.184 240 W HA 0.464 5.136 4.660 0.020 0.000 0.338 240 W C 1.021 177.546 176.519 0.010 0.000 1.257 240 W CA -0.891 56.458 57.345 0.007 0.000 1.243 240 W CB -0.055 29.416 29.460 0.018 0.000 1.122 240 W HN 0.303 nan 8.180 nan 0.000 0.585 241 S N 1.261 117.115 115.700 0.257 0.000 2.617 241 S HA 0.078 4.560 4.470 0.021 0.000 0.259 241 S C 0.869 175.579 174.600 0.183 0.000 1.301 241 S CA -0.391 57.905 58.200 0.160 0.000 0.984 241 S CB 0.658 63.919 63.200 0.102 0.000 0.954 241 S HN 0.452 nan 8.310 nan 0.000 0.572 242 L N 1.444 122.750 121.223 0.137 0.000 2.027 242 L HA -0.005 4.348 4.340 0.021 0.000 0.206 242 L C 2.095 179.063 176.870 0.162 0.000 1.074 242 L CA 1.910 56.846 54.840 0.160 0.000 0.745 242 L CB -1.295 40.825 42.059 0.102 0.000 0.898 242 L HN 0.849 nan 8.230 nan 0.000 0.433 243 N N -0.781 117.977 118.700 0.097 0.000 2.166 243 N HA -0.209 4.544 4.740 0.021 0.000 0.186 243 N C 1.609 177.155 175.510 0.060 0.000 1.019 243 N CA 1.415 54.504 53.050 0.064 0.000 0.856 243 N CB -0.093 38.413 38.487 0.031 0.000 0.993 243 N HN 0.523 nan 8.380 nan 0.000 0.426 244 E N 0.944 121.180 120.200 0.060 0.000 2.031 244 E HA -0.176 4.187 4.350 0.021 0.000 0.193 244 E C 2.168 178.779 176.600 0.019 0.000 0.994 244 E CA 1.123 57.513 56.400 -0.016 0.000 0.800 244 E CB -0.115 29.558 29.700 -0.046 0.000 0.752 244 E HN 0.371 nan 8.360 nan 0.000 0.447 245 A N 1.257 124.229 122.820 0.252 0.000 1.908 245 A HA -0.200 4.133 4.320 0.021 0.000 0.218 245 A C 2.203 180.089 177.584 0.503 0.000 1.181 245 A CA 1.227 53.571 52.037 0.512 0.000 0.627 245 A CB -0.698 18.645 19.000 0.571 0.000 0.818 245 A HN 0.169 nan 8.150 nan 0.000 0.445 246 I N -0.689 120.085 120.570 0.341 0.000 2.264 246 I HA -0.284 3.898 4.170 0.021 0.000 0.248 246 I C 2.572 178.734 176.117 0.075 0.000 1.111 246 I CA 1.941 63.328 61.300 0.144 0.000 1.382 246 I CB -0.274 37.758 38.000 0.053 0.000 1.060 246 I HN 0.429 nan 8.210 nan 0.000 0.418 247 K N 1.613 122.044 120.400 0.052 0.000 2.001 247 K HA -0.157 4.176 4.320 0.021 0.000 0.208 247 K C 2.133 178.747 176.600 0.023 0.000 1.048 247 K CA 1.525 57.814 56.287 0.003 0.000 0.932 247 K CB -0.085 32.383 32.500 -0.054 0.000 0.715 247 K HN 0.188 nan 8.250 nan 0.000 0.437 248 I N 0.659 121.214 120.570 -0.025 0.000 2.286 248 I HA -0.185 3.998 4.170 0.021 0.000 0.248 248 I C 2.422 178.662 176.117 0.205 0.000 1.115 248 I CA 1.378 62.679 61.300 0.001 0.000 1.392 248 I CB -0.533 37.289 38.000 -0.297 0.000 1.065 248 I HN 0.419 nan 8.210 nan 0.000 0.418 249 G N 0.680 109.637 108.800 0.262 0.000 2.422 249 G HA2 -0.177 3.796 3.960 0.021 0.000 0.218 249 G HA3 -0.177 3.796 3.960 0.021 0.000 0.218 249 G C 1.754 176.728 174.900 0.124 0.000 1.140 249 G CA 0.333 45.599 45.100 0.276 0.000 0.775 249 G HN 0.279 nan 8.290 nan 0.000 0.545 250 K N -0.627 119.825 120.400 0.087 0.000 2.103 250 K HA -0.038 4.295 4.320 0.021 0.000 0.204 250 K C 2.073 178.729 176.600 0.093 0.000 1.052 250 K CA 0.751 57.068 56.287 0.049 0.000 0.945 250 K CB -0.260 32.256 32.500 0.027 0.000 0.722 250 K HN 0.488 nan 8.250 nan 0.000 0.443 251 Y N 1.492 121.793 120.300 0.003 0.000 2.145 251 Y HA -0.138 4.424 4.550 0.020 0.000 0.286 251 Y C 1.666 177.577 175.900 0.018 0.000 1.145 251 Y CA 1.314 59.416 58.100 0.002 0.000 1.148 251 Y CB -0.015 38.438 38.460 -0.011 0.000 0.981 251 Y HN -0.096 nan 8.280 nan 0.000 0.507 252 L N 0.872 122.095 121.223 -0.000 0.000 2.612 252 L HA 0.003 4.356 4.340 0.021 0.000 0.230 252 L C 2.020 178.870 176.870 -0.034 0.000 1.140 252 L CA 0.260 55.060 54.840 -0.067 0.000 0.896 252 L CB -0.310 41.811 42.059 0.104 0.000 1.065 252 L HN 0.150 nan 8.230 nan 0.000 0.447 253 K N 1.418 121.803 120.400 -0.025 0.000 2.107 253 K HA -0.197 4.136 4.320 0.021 0.000 0.211 253 K C 1.884 178.471 176.600 -0.021 0.000 1.049 253 K CA 1.846 58.128 56.287 -0.009 0.000 0.927 253 K CB -0.380 32.111 32.500 -0.015 0.000 0.714 253 K HN 0.292 nan 8.250 nan 0.000 0.452 254 G N -1.744 107.021 108.800 -0.058 0.000 2.712 254 G HA2 -0.071 3.902 3.960 0.021 0.000 0.212 254 G HA3 -0.071 3.902 3.960 0.021 0.000 0.212 254 G C 1.093 175.970 174.900 -0.039 0.000 1.142 254 G CA 0.586 45.657 45.100 -0.048 0.000 0.789 254 G HN 0.361 nan 8.290 nan 0.000 0.535 255 S N -0.355 115.317 115.700 -0.046 0.000 2.497 255 S HA 0.307 4.789 4.470 0.021 0.000 0.221 255 S C 0.692 175.284 174.600 -0.014 0.000 1.037 255 S CA -0.362 57.821 58.200 -0.028 0.000 0.920 255 S CB 0.319 63.496 63.200 -0.038 0.000 0.800 255 S HN 0.140 nan 8.310 nan 0.000 0.505 256 L N 1.572 122.792 121.223 -0.006 0.000 2.326 256 L HA 0.458 4.811 4.340 0.021 0.000 0.278 256 L C 1.328 178.185 176.870 -0.022 0.000 1.092 256 L CA -0.540 54.283 54.840 -0.029 0.000 0.810 256 L CB 1.023 43.088 42.059 0.009 0.000 1.153 256 L HN 0.170 nan 8.230 nan 0.000 0.439 257 A N 3.857 126.626 122.820 -0.085 0.000 1.929 257 A HA 0.024 4.357 4.320 0.021 0.000 0.216 257 A C 0.232 177.894 177.584 0.129 0.000 1.176 257 A CA 1.250 53.293 52.037 0.009 0.000 0.628 257 A CB -0.098 18.903 19.000 0.000 0.000 0.816 257 A HN 0.745 nan 8.150 nan 0.000 0.444 258 Y N -5.234 115.092 120.300 0.043 0.000 2.677 258 Y HA 0.653 5.216 4.550 0.023 0.000 0.334 258 Y C -0.721 175.218 175.900 0.065 0.000 1.196 258 Y CA -1.414 56.723 58.100 0.061 0.000 1.059 258 Y CB 0.591 39.071 38.460 0.034 0.000 1.315 258 Y HN 0.202 nan 8.280 nan 0.000 0.455 259 A N 1.525 124.525 122.820 0.299 0.000 2.287 259 A HA 0.558 4.891 4.320 0.021 0.000 0.317 259 A C -0.951 176.715 177.584 0.135 0.000 1.220 259 A CA -0.617 51.515 52.037 0.160 0.000 0.835 259 A CB 0.925 20.059 19.000 0.223 0.000 1.180 259 A HN 0.738 nan 8.150 nan 0.000 0.500 260 E N 2.794 123.028 120.200 0.056 0.000 2.134 260 E HA 0.289 4.652 4.350 0.021 0.000 0.278 260 E C -0.821 175.707 176.600 -0.120 0.000 0.959 260 E CA -0.526 55.894 56.400 0.033 0.000 0.783 260 E CB 0.389 30.140 29.700 0.084 0.000 1.095 260 E HN 0.643 nan 8.360 nan 0.000 0.399 261 D N 4.849 125.166 120.400 -0.138 0.000 2.692 261 D HA -0.161 4.492 4.640 0.021 0.000 0.233 261 D C -1.741 174.362 176.300 -0.328 0.000 1.172 261 D CA 0.340 54.226 54.000 -0.191 0.000 0.636 261 D CB -0.519 40.207 40.800 -0.124 0.000 1.028 261 D HN 0.501 nan 8.370 nan 0.000 0.419 262 P HA -0.130 nan 4.420 nan 0.000 0.215 262 P C 1.013 178.084 177.300 -0.382 0.000 1.153 262 P CA 1.430 64.195 63.100 -0.559 0.000 0.853 262 P CB 0.116 31.354 31.700 -0.770 0.000 0.788 263 C N -4.357 114.777 119.300 -0.276 0.000 3.321 263 C HA 0.964 5.437 4.460 0.021 0.000 0.363 263 C C 0.359 175.303 174.990 -0.076 0.000 1.705 263 C CA -0.275 58.686 59.018 -0.095 0.000 1.298 263 C CB 1.430 29.190 27.740 0.033 0.000 2.086 263 C HN 0.400 nan 8.230 nan 0.000 0.438 264 G N -0.906 107.888 108.800 -0.010 0.000 2.650 264 G HA2 0.767 4.739 3.960 0.021 0.000 0.310 264 G HA3 0.767 4.739 3.960 0.021 0.000 0.310 264 G C -0.591 174.335 174.900 0.044 0.000 1.270 264 G CA -0.099 45.003 45.100 0.004 0.000 0.810 264 G HN 1.908 nan 8.290 nan 0.000 0.493 265 A N -0.097 122.751 122.820 0.046 0.000 2.587 265 A HA 0.496 4.828 4.320 0.021 0.000 0.235 265 A C 0.483 178.118 177.584 0.085 0.000 1.044 265 A CA 1.583 53.664 52.037 0.073 0.000 0.754 265 A CB -0.477 18.550 19.000 0.045 0.000 0.968 265 A HN 1.428 nan 8.150 nan 0.000 0.509 266 E N 1.016 121.299 120.200 0.138 0.000 2.389 266 E HA 0.355 4.717 4.350 0.021 0.000 0.281 266 E C -0.567 176.168 176.600 0.226 0.000 1.072 266 E CA -0.650 55.831 56.400 0.135 0.000 0.845 266 E CB 0.146 29.911 29.700 0.109 0.000 1.239 266 E HN 0.631 nan 8.360 nan 0.000 0.434 267 Q N 0.439 120.336 119.800 0.162 0.000 2.481 267 Q HA -0.295 4.058 4.340 0.021 0.000 0.272 267 Q C 0.822 176.852 176.000 0.050 0.000 1.157 267 Q CA 1.314 57.226 55.803 0.181 0.000 0.935 267 Q CB -1.938 26.993 28.738 0.321 0.000 1.338 267 Q HN 1.430 nan 8.270 nan 0.000 0.494 268 G N -1.584 107.189 108.800 -0.045 0.000 2.179 268 G HA2 -0.324 3.649 3.960 0.021 0.000 0.260 268 G HA3 -0.324 3.649 3.960 0.021 0.000 0.260 268 G C -0.122 174.557 174.900 -0.368 0.000 0.977 268 G CA 0.266 45.226 45.100 -0.233 0.000 0.641 268 G HN 0.325 nan 8.290 nan 0.000 0.533 269 F N 2.310 122.263 119.950 0.005 0.000 2.404 269 F HA 0.621 5.156 4.527 0.013 0.000 0.339 269 F C 1.245 177.047 175.800 0.004 0.000 1.105 269 F CA -0.222 57.783 58.000 0.007 0.000 1.087 269 F CB 1.571 40.583 39.000 0.020 0.000 1.143 269 F HN 0.244 nan 8.300 nan 0.000 0.491 270 S N 1.139 116.940 115.700 0.168 0.000 2.608 270 S HA 0.312 4.795 4.470 0.021 0.000 0.261 270 S C 1.391 176.055 174.600 0.106 0.000 1.314 270 S CA -0.321 57.934 58.200 0.092 0.000 0.992 270 S CB 1.056 64.283 63.200 0.044 0.000 0.935 270 S HN 0.865 nan 8.310 nan 0.000 0.564 271 G N 0.570 109.409 108.800 0.066 0.000 2.450 271 G HA2 -0.187 3.786 3.960 0.021 0.000 0.220 271 G HA3 -0.187 3.786 3.960 0.021 0.000 0.220 271 G C 1.535 176.475 174.900 0.066 0.000 1.130 271 G CA 0.527 45.660 45.100 0.054 0.000 0.760 271 G HN 0.779 nan 8.290 nan 0.000 0.557 272 R N 0.353 120.900 120.500 0.078 0.000 2.073 272 R HA -0.015 4.338 4.340 0.021 0.000 0.234 272 R C 2.573 178.933 176.300 0.100 0.000 1.134 272 R CA 1.573 57.729 56.100 0.093 0.000 0.952 272 R CB -0.285 30.083 30.300 0.113 0.000 0.850 272 R HN 0.442 nan 8.270 nan 0.000 0.433 273 E N 0.045 120.313 120.200 0.114 0.000 2.106 273 E HA -0.132 4.231 4.350 0.021 0.000 0.192 273 E C 2.033 178.671 176.600 0.065 0.000 0.984 273 E CA 1.192 57.660 56.400 0.114 0.000 0.806 273 E CB 0.009 29.829 29.700 0.200 0.000 0.750 273 E HN 0.066 nan 8.360 nan 0.000 0.458 274 V N 1.282 121.240 119.914 0.073 0.000 2.261 274 V HA -0.283 3.850 4.120 0.021 0.000 0.246 274 V C 2.321 178.466 176.094 0.086 0.000 1.047 274 V CA 1.532 63.857 62.300 0.042 0.000 1.015 274 V CB -0.372 31.488 31.823 0.062 0.000 0.642 274 V HN 0.356 nan 8.190 nan 0.000 0.446 275 M N -0.336 119.316 119.600 0.086 0.000 2.149 275 M HA -0.189 4.304 4.480 0.021 0.000 0.261 275 M C 2.385 178.789 176.300 0.173 0.000 1.064 275 M CA 2.179 57.545 55.300 0.111 0.000 1.102 275 M CB -1.079 31.555 32.600 0.057 0.000 1.369 275 M HN 0.453 nan 8.290 nan 0.000 0.408 276 A N 0.216 123.109 122.820 0.121 0.000 1.933 276 A HA -0.169 4.164 4.320 0.021 0.000 0.218 276 A C 1.963 179.605 177.584 0.096 0.000 1.175 276 A CA 1.613 53.716 52.037 0.109 0.000 0.628 276 A CB -0.600 18.450 19.000 0.082 0.000 0.814 276 A HN 0.592 nan 8.150 nan 0.000 0.444 277 E N -1.394 118.851 120.200 0.075 0.000 2.152 277 E HA -0.106 4.257 4.350 0.021 0.000 0.192 277 E C 1.701 178.351 176.600 0.084 0.000 0.983 277 E CA 0.989 57.411 56.400 0.037 0.000 0.818 277 E CB -0.265 29.416 29.700 -0.032 0.000 0.758 277 E HN 0.732 nan 8.360 nan 0.000 0.467 278 F N 2.336 122.294 119.950 0.012 0.000 2.046 278 F HA -0.224 4.313 4.527 0.016 0.000 0.297 278 F C 2.451 178.277 175.800 0.044 0.000 1.123 278 F CA 1.786 59.809 58.000 0.038 0.000 1.199 278 F CB -0.147 38.890 39.000 0.062 0.000 0.972 278 F HN -0.229 nan 8.300 nan 0.000 0.474 279 R N 0.331 120.974 120.500 0.238 0.000 2.112 279 R HA -0.275 4.078 4.340 0.021 0.000 0.242 279 R C 2.645 178.913 176.300 -0.054 0.000 1.137 279 R CA 2.287 58.453 56.100 0.110 0.000 0.944 279 R CB -0.540 29.877 30.300 0.195 0.000 0.857 279 R HN 0.380 nan 8.270 nan 0.000 0.435 280 R N -0.356 120.131 120.500 -0.021 0.000 2.148 280 R HA -0.066 4.287 4.340 0.021 0.000 0.227 280 R C 1.901 178.151 176.300 -0.084 0.000 1.103 280 R CA 1.283 57.360 56.100 -0.038 0.000 0.983 280 R CB -0.119 30.175 30.300 -0.010 0.000 0.874 280 R HN 0.331 nan 8.270 nan 0.000 0.451 281 A N -0.029 122.710 122.820 -0.135 0.000 1.930 281 A HA -0.091 4.241 4.320 0.021 0.000 0.215 281 A C 2.066 179.533 177.584 -0.195 0.000 1.176 281 A CA 1.626 53.574 52.037 -0.148 0.000 0.632 281 A CB -0.407 18.507 19.000 -0.143 0.000 0.819 281 A HN 0.564 nan 8.150 nan 0.000 0.445 282 T N -5.324 109.032 114.554 -0.330 0.000 3.014 282 T HA 0.395 4.758 4.350 0.021 0.000 0.250 282 T C 1.467 176.062 174.700 -0.175 0.000 1.060 282 T CA 1.162 63.080 62.100 -0.304 0.000 1.040 282 T CB 0.149 68.671 68.868 -0.577 0.000 0.971 282 T HN 1.655 nan 8.240 nan 0.000 0.497 283 G N 1.371 110.089 108.800 -0.136 0.000 2.168 283 G HA2 -0.226 3.746 3.960 0.021 0.000 0.263 283 G HA3 -0.226 3.746 3.960 0.021 0.000 0.263 283 G C -0.082 174.810 174.900 -0.012 0.000 0.977 283 G CA 0.437 45.506 45.100 -0.052 0.000 0.659 283 G HN 0.644 nan 8.290 nan 0.000 0.533 284 L N 1.327 122.538 121.223 -0.019 0.000 2.350 284 L HA 0.488 4.841 4.340 0.021 0.000 0.275 284 L C -1.750 175.228 176.870 0.180 0.000 1.099 284 L CA -2.204 52.695 54.840 0.098 0.000 0.808 284 L CB 1.351 43.516 42.059 0.177 0.000 1.149 284 L HN -0.123 nan 8.230 nan 0.000 0.442 285 P HA 0.190 nan 4.420 nan 0.000 0.279 285 P C -0.913 176.541 177.300 0.256 0.000 1.239 285 P CA -0.408 62.805 63.100 0.189 0.000 0.789 285 P CB 1.045 32.845 31.700 0.167 0.000 0.933 286 T N -0.732 113.933 114.554 0.186 0.000 2.912 286 T HA 0.857 5.220 4.350 0.021 0.000 0.288 286 T C -0.684 174.034 174.700 0.030 0.000 1.030 286 T CA -0.864 61.330 62.100 0.158 0.000 1.020 286 T CB 1.818 70.776 68.868 0.151 0.000 1.056 286 T HN 0.398 nan 8.240 nan 0.000 0.480 287 A N 0.916 123.745 122.820 0.014 0.000 2.479 287 A HA 0.960 5.293 4.320 0.021 0.000 0.296 287 A C -0.169 177.397 177.584 -0.030 0.000 1.121 287 A CA -0.896 51.087 52.037 -0.090 0.000 0.743 287 A CB 1.902 20.776 19.000 -0.211 0.000 1.323 287 A HN 1.256 nan 8.150 nan 0.000 0.415 288 T N -0.034 114.499 114.554 -0.035 0.000 2.886 288 T HA 0.438 4.801 4.350 0.021 0.000 0.330 288 T C -1.367 173.346 174.700 0.023 0.000 1.488 288 T CA -0.114 61.981 62.100 -0.007 0.000 1.054 288 T CB 0.948 69.817 68.868 0.002 0.000 1.348 288 T HN 1.062 nan 8.240 nan 0.000 0.489 289 N N 3.267 121.975 118.700 0.012 0.000 2.377 289 N HA 0.215 4.968 4.740 0.021 0.000 0.259 289 N C 0.319 175.776 175.510 -0.088 0.000 1.332 289 N CA -0.352 52.707 53.050 0.015 0.000 0.877 289 N CB 0.508 38.923 38.487 -0.120 0.000 1.299 289 N HN 0.590 nan 8.380 nan 0.000 0.501 290 M N -0.139 119.432 119.600 -0.050 0.000 2.086 290 M HA 0.283 4.776 4.480 0.021 0.000 0.301 290 M C 1.494 177.770 176.300 -0.040 0.000 1.034 290 M CA 0.198 55.446 55.300 -0.088 0.000 1.122 290 M CB 0.587 33.138 32.600 -0.081 0.000 1.969 290 M HN 0.107 nan 8.290 nan 0.000 0.670 291 I N -1.599 118.975 120.570 0.005 0.000 3.860 291 I HA 0.468 4.651 4.170 0.021 0.000 0.319 291 I C 0.565 176.728 176.117 0.077 0.000 1.279 291 I CA 0.066 61.386 61.300 0.033 0.000 1.220 291 I CB 0.385 38.405 38.000 0.034 0.000 1.027 291 I HN 0.050 nan 8.210 nan 0.000 0.428 292 A N 1.313 124.201 122.820 0.113 0.000 3.300 292 A HA 0.438 4.771 4.320 0.021 0.000 0.300 292 A C 0.555 178.339 177.584 0.334 0.000 1.099 292 A CA -0.012 52.139 52.037 0.189 0.000 0.846 292 A CB -0.554 18.552 19.000 0.177 0.000 1.255 292 A HN 0.349 nan 8.150 nan 0.000 0.519 293 T N -2.736 111.938 114.554 0.200 0.000 3.069 293 T HA 0.363 4.725 4.350 0.021 0.000 0.252 293 T C 0.145 174.587 174.700 -0.430 0.000 1.053 293 T CA 0.681 62.892 62.100 0.184 0.000 0.964 293 T CB -0.364 68.450 68.868 -0.090 0.000 1.005 293 T HN 0.654 nan 8.240 nan 0.000 0.532 294 D N -1.671 118.508 120.400 -0.368 0.000 2.626 294 D HA 0.301 4.954 4.640 0.021 0.000 0.278 294 D C -0.025 176.188 176.300 -0.145 0.000 1.211 294 D CA -1.210 52.434 54.000 -0.592 0.000 0.903 294 D CB 0.024 40.650 40.800 -0.290 0.000 1.408 294 D HN 0.028 nan 8.370 nan 0.000 0.454 295 W N -0.174 121.184 121.300 0.097 0.000 2.363 295 W HA 0.038 4.704 4.660 0.011 0.000 0.296 295 W C 2.555 179.160 176.519 0.144 0.000 1.212 295 W CA 0.810 58.288 57.345 0.221 0.000 1.260 295 W CB -0.106 29.463 29.460 0.182 0.000 1.131 295 W HN 0.430 nan 8.180 nan 0.000 0.530 296 R N 0.881 121.561 120.500 0.300 0.000 2.083 296 R HA -0.232 4.121 4.340 0.021 0.000 0.237 296 R C 2.006 178.443 176.300 0.229 0.000 1.137 296 R CA 2.138 58.367 56.100 0.215 0.000 0.951 296 R CB -0.469 29.935 30.300 0.174 0.000 0.851 296 R HN 0.271 nan 8.270 nan 0.000 0.434 297 Q N -0.334 119.593 119.800 0.213 0.000 2.119 297 Q HA -0.188 4.165 4.340 0.021 0.000 0.201 297 Q C 2.105 178.239 176.000 0.224 0.000 0.972 297 Q CA 1.532 57.467 55.803 0.221 0.000 0.847 297 Q CB -0.146 28.678 28.738 0.143 0.000 0.903 297 Q HN 0.271 nan 8.270 nan 0.000 0.433 298 M N 0.785 120.529 119.600 0.241 0.000 2.080 298 M HA -0.095 4.397 4.480 0.021 0.000 0.260 298 M C 1.959 178.397 176.300 0.229 0.000 1.068 298 M CA 2.024 57.478 55.300 0.256 0.000 1.109 298 M CB -0.937 31.857 32.600 0.324 0.000 1.342 298 M HN 0.214 nan 8.290 nan 0.000 0.405 299 G N -0.797 108.120 108.800 0.194 0.000 2.476 299 G HA2 -0.259 3.713 3.960 0.021 0.000 0.218 299 G HA3 -0.259 3.713 3.960 0.021 0.000 0.218 299 G C 1.493 176.370 174.900 -0.039 0.000 1.164 299 G CA 1.290 46.417 45.100 0.045 0.000 0.768 299 G HN 0.612 nan 8.290 nan 0.000 0.560 300 H N 0.153 119.303 119.070 0.134 0.000 2.462 300 H HA -0.009 4.552 4.556 0.009 0.000 0.292 300 H C 2.892 178.281 175.328 0.102 0.000 1.049 300 H CA 1.470 57.581 56.048 0.104 0.000 1.334 300 H CB -0.451 29.366 29.762 0.091 0.000 1.404 300 H HN 0.259 nan 8.280 nan 0.000 0.544 301 T N 1.727 116.410 114.554 0.215 0.000 2.684 301 T HA -0.108 4.255 4.350 0.021 0.000 0.267 301 T C 2.430 177.214 174.700 0.139 0.000 1.036 301 T CA 1.003 63.203 62.100 0.167 0.000 1.148 301 T CB -0.328 68.637 68.868 0.161 0.000 0.863 301 T HN 0.196 nan 8.240 nan 0.000 0.436 302 L N 0.937 122.243 121.223 0.138 0.000 2.046 302 L HA -0.096 4.257 4.340 0.021 0.000 0.208 302 L C 2.819 179.731 176.870 0.069 0.000 1.077 302 L CA 1.141 56.045 54.840 0.107 0.000 0.747 302 L CB -0.760 41.373 42.059 0.123 0.000 0.896 302 L HN 0.220 nan 8.230 nan 0.000 0.432 303 S N 0.153 115.899 115.700 0.077 0.000 2.402 303 S HA -0.063 4.419 4.470 0.021 0.000 0.229 303 S C 1.946 176.593 174.600 0.077 0.000 1.021 303 S CA 1.108 59.348 58.200 0.066 0.000 0.974 303 S CB -0.235 63.020 63.200 0.090 0.000 0.800 303 S HN 0.299 nan 8.310 nan 0.000 0.484 304 L N 0.520 121.804 121.223 0.102 0.000 2.341 304 L HA 0.130 4.482 4.340 0.021 0.000 0.214 304 L C 0.470 177.387 176.870 0.079 0.000 1.115 304 L CA 0.301 55.199 54.840 0.096 0.000 0.820 304 L CB -0.400 41.729 42.059 0.116 0.000 0.944 304 L HN 0.223 nan 8.230 nan 0.000 0.452 305 Q N -0.222 119.625 119.800 0.078 0.000 2.464 305 Q HA -0.195 4.157 4.340 0.021 0.000 0.304 305 Q C 0.961 177.010 176.000 0.082 0.000 1.401 305 Q CA 0.374 56.220 55.803 0.071 0.000 0.806 305 Q CB -1.544 27.225 28.738 0.052 0.000 1.134 305 Q HN 0.425 nan 8.270 nan 0.000 0.411 306 S N -1.387 114.368 115.700 0.093 0.000 2.458 306 S HA 0.127 4.610 4.470 0.021 0.000 0.223 306 S C 0.732 175.389 174.600 0.094 0.000 1.019 306 S CA 0.410 58.669 58.200 0.098 0.000 0.937 306 S CB 0.787 64.047 63.200 0.099 0.000 0.788 306 S HN 0.294 nan 8.310 nan 0.000 0.511 307 V N 1.958 121.922 119.914 0.083 0.000 2.789 307 V HA 0.317 4.450 4.120 0.021 0.000 0.311 307 V C -0.338 175.787 176.094 0.053 0.000 1.073 307 V CA -0.693 61.644 62.300 0.062 0.000 0.921 307 V CB 2.268 34.120 31.823 0.048 0.000 1.009 307 V HN 0.174 nan 8.190 nan 0.000 0.426 308 D N 2.623 123.041 120.400 0.030 0.000 2.380 308 D HA 0.260 4.913 4.640 0.021 0.000 0.212 308 D C 0.098 176.377 176.300 -0.035 0.000 1.021 308 D CA 0.950 54.960 54.000 0.017 0.000 0.884 308 D CB 1.436 42.249 40.800 0.022 0.000 1.001 308 D HN 0.347 nan 8.370 nan 0.000 0.506 309 I N 2.741 123.252 120.570 -0.099 0.000 2.493 309 I HA 0.197 4.379 4.170 0.021 0.000 0.279 309 I C -2.717 173.292 176.117 -0.180 0.000 1.045 309 I CA -1.899 59.287 61.300 -0.189 0.000 1.106 309 I CB 2.702 40.456 38.000 -0.410 0.000 1.216 309 I HN -0.366 nan 8.210 nan 0.000 0.459 310 P HA 0.317 nan 4.420 nan 0.000 0.292 310 P C -0.682 176.444 177.300 -0.291 0.000 1.326 310 P CA -0.280 62.730 63.100 -0.149 0.000 0.787 310 P CB 0.794 32.428 31.700 -0.111 0.000 0.903 311 L N 2.783 123.876 121.223 -0.217 0.000 2.313 311 L HA 0.526 4.878 4.340 0.021 0.000 0.282 311 L C 0.847 177.581 176.870 -0.227 0.000 1.092 311 L CA -0.448 54.221 54.840 -0.285 0.000 0.831 311 L CB 0.612 42.620 42.059 -0.085 0.000 1.159 311 L HN 0.328 nan 8.230 nan 0.000 0.442 312 A N 2.469 124.987 122.820 -0.504 0.000 2.786 312 A HA 0.213 4.546 4.320 0.021 0.000 0.346 312 A C -0.339 177.031 177.584 -0.357 0.000 1.265 312 A CA -0.597 51.091 52.037 -0.581 0.000 0.858 312 A CB 0.006 18.438 19.000 -0.948 0.000 1.118 312 A HN 0.673 nan 8.150 nan 0.000 0.482 313 D N 3.511 123.776 120.400 -0.225 0.000 2.472 313 D HA 0.059 4.712 4.640 0.021 0.000 0.248 313 D C -1.233 175.014 176.300 -0.089 0.000 1.174 313 D CA -1.438 52.541 54.000 -0.035 0.000 0.883 313 D CB 1.169 42.236 40.800 0.445 0.000 1.149 313 D HN 0.214 nan 8.370 nan 0.000 0.488 314 P HA -0.144 nan 4.420 nan 0.000 0.219 314 P C 0.698 178.004 177.300 0.009 0.000 1.146 314 P CA 1.259 64.366 63.100 0.011 0.000 0.808 314 P CB 0.064 31.742 31.700 -0.036 0.000 0.779 315 H N -1.095 118.103 119.070 0.213 0.000 2.423 315 H HA -0.062 4.506 4.556 0.021 0.000 0.297 315 H C 1.518 177.129 175.328 0.472 0.000 1.075 315 H CA 1.485 57.730 56.048 0.329 0.000 1.342 315 H CB -0.817 29.141 29.762 0.328 0.000 1.395 315 H HN 0.309 nan 8.280 nan 0.000 0.530 316 F N -4.111 116.102 119.950 0.438 0.000 2.678 316 F HA 0.264 4.802 4.527 0.018 0.000 0.305 316 F C 0.597 176.380 175.800 -0.028 0.000 1.090 316 F CA -0.594 57.509 58.000 0.172 0.000 1.272 316 F CB -0.005 39.096 39.000 0.169 0.000 1.060 316 F HN -0.048 nan 8.300 nan 0.000 0.576 317 W N 2.186 123.365 121.300 -0.201 0.000 2.741 317 W HA 0.290 4.960 4.660 0.015 0.000 0.317 317 W C 0.281 176.790 176.519 -0.018 0.000 1.029 317 W CA 1.012 58.263 57.345 -0.158 0.000 1.511 317 W CB 0.256 29.541 29.460 -0.291 0.000 1.025 317 W HN 0.225 nan 8.180 nan 0.000 0.554 318 T N -2.651 112.026 114.554 0.205 0.000 0.541 318 T HA -0.329 4.034 4.350 0.021 0.000 0.774 318 T C 0.582 175.370 174.700 0.147 0.000 0.992 318 T CA 0.598 62.794 62.100 0.162 0.000 4.077 318 T CB -0.777 68.188 68.868 0.161 0.000 2.303 318 T HN 0.118 nan 8.240 nan 0.000 0.398 319 M N 1.793 121.453 119.600 0.100 0.000 2.084 319 M HA -0.171 4.322 4.480 0.021 0.000 0.259 319 M C 2.784 179.137 176.300 0.089 0.000 1.072 319 M CA 2.741 58.088 55.300 0.078 0.000 1.107 319 M CB -0.649 31.984 32.600 0.056 0.000 1.299 319 M HN 0.816 nan 8.290 nan 0.000 0.413 320 Q N -0.151 119.713 119.800 0.106 0.000 2.135 320 Q HA -0.139 4.214 4.340 0.021 0.000 0.204 320 Q C 2.186 178.269 176.000 0.138 0.000 0.981 320 Q CA 1.496 57.361 55.803 0.104 0.000 0.856 320 Q CB -0.644 28.164 28.738 0.116 0.000 0.902 320 Q HN 0.728 nan 8.270 nan 0.000 0.425 321 G N 0.351 109.279 108.800 0.214 0.000 2.422 321 G HA2 -0.248 3.725 3.960 0.021 0.000 0.218 321 G HA3 -0.248 3.725 3.960 0.021 0.000 0.218 321 G C 1.460 176.483 174.900 0.205 0.000 1.140 321 G CA 0.777 46.084 45.100 0.345 0.000 0.775 321 G HN 0.325 nan 8.290 nan 0.000 0.545 322 S N -0.257 115.512 115.700 0.114 0.000 2.356 322 S HA -0.119 4.363 4.470 0.021 0.000 0.223 322 S C 2.516 177.060 174.600 -0.093 0.000 1.032 322 S CA 1.512 59.706 58.200 -0.011 0.000 1.005 322 S CB -0.273 62.991 63.200 0.107 0.000 0.867 322 S HN 0.122 nan 8.310 nan 0.000 0.449 323 V N 2.108 121.951 119.914 -0.118 0.000 2.407 323 V HA -0.139 3.994 4.120 0.021 0.000 0.248 323 V C 2.587 178.569 176.094 -0.186 0.000 1.055 323 V CA 1.931 64.078 62.300 -0.255 0.000 1.049 323 V CB -0.735 30.994 31.823 -0.156 0.000 0.662 323 V HN 0.434 nan 8.190 nan 0.000 0.455 324 R N -0.331 120.157 120.500 -0.019 0.000 2.096 324 R HA -0.126 4.227 4.340 0.021 0.000 0.235 324 R C 2.203 178.552 176.300 0.081 0.000 1.127 324 R CA 1.462 57.603 56.100 0.067 0.000 0.968 324 R CB -0.559 29.879 30.300 0.230 0.000 0.861 324 R HN 0.431 nan 8.270 nan 0.000 0.440 325 V N 0.934 120.849 119.914 0.003 0.000 2.427 325 V HA -0.217 3.915 4.120 0.021 0.000 0.248 325 V C 2.450 178.499 176.094 -0.076 0.000 1.051 325 V CA 1.868 64.115 62.300 -0.089 0.000 1.048 325 V CB -0.742 30.802 31.823 -0.466 0.000 0.666 325 V HN 0.394 nan 8.190 nan 0.000 0.456 326 A N -0.425 122.205 122.820 -0.318 0.000 1.908 326 A HA -0.304 4.029 4.320 0.021 0.000 0.218 326 A C 2.204 179.629 177.584 -0.265 0.000 1.181 326 A CA 2.065 53.743 52.037 -0.598 0.000 0.627 326 A CB -0.496 17.721 19.000 -1.304 0.000 0.818 326 A HN 0.628 nan 8.150 nan 0.000 0.445 327 Q N -1.297 118.372 119.800 -0.218 0.000 2.084 327 Q HA -0.153 4.200 4.340 0.021 0.000 0.202 327 Q C 2.214 178.138 176.000 -0.127 0.000 0.978 327 Q CA 1.630 57.356 55.803 -0.128 0.000 0.844 327 Q CB -0.290 28.381 28.738 -0.111 0.000 0.898 327 Q HN 0.782 nan 8.270 nan 0.000 0.426 328 M N 0.024 119.527 119.600 -0.162 0.000 2.159 328 M HA -0.189 4.304 4.480 0.021 0.000 0.263 328 M C 1.863 177.990 176.300 -0.288 0.000 1.063 328 M CA 1.275 56.362 55.300 -0.356 0.000 1.110 328 M CB -0.126 32.319 32.600 -0.259 0.000 1.374 328 M HN 0.375 nan 8.290 nan 0.000 0.411 329 C N -0.144 119.122 119.300 -0.056 0.000 2.432 329 C HA -0.185 4.288 4.460 0.021 0.000 0.277 329 C C 2.626 177.673 174.990 0.095 0.000 1.249 329 C CA 1.514 60.571 59.018 0.065 0.000 1.725 329 C CB -1.622 26.201 27.740 0.139 0.000 2.028 329 C HN 0.675 nan 8.230 nan 0.000 0.477 330 H N 1.162 120.211 119.070 -0.035 0.000 2.290 330 H HA -0.124 4.446 4.556 0.023 0.000 0.298 330 H C 1.998 177.326 175.328 0.001 0.000 1.087 330 H CA 2.184 58.221 56.048 -0.019 0.000 1.291 330 H CB -0.319 29.409 29.762 -0.058 0.000 1.369 330 H HN 0.528 nan 8.280 nan 0.000 0.492 331 E N -1.130 118.999 120.200 -0.118 0.000 2.204 331 E HA -0.111 4.251 4.350 0.021 0.000 0.195 331 E C 1.089 177.759 176.600 0.116 0.000 0.990 331 E CA 0.852 57.171 56.400 -0.135 0.000 0.821 331 E CB 0.038 29.621 29.700 -0.194 0.000 0.750 331 E HN 0.438 nan 8.360 nan 0.000 0.477 332 F N -1.119 118.816 119.950 -0.025 0.000 2.749 332 F HA 0.323 4.881 4.527 0.052 0.000 0.300 332 F C 1.574 177.368 175.800 -0.010 0.000 1.103 332 F CA 0.508 58.504 58.000 -0.007 0.000 1.342 332 F CB 0.642 39.659 39.000 0.028 0.000 1.098 332 F HN 0.051 nan 8.300 nan 0.000 0.586 333 G N 0.673 109.567 108.800 0.157 0.000 2.144 333 G HA2 -0.229 3.744 3.960 0.021 0.000 0.218 333 G HA3 -0.229 3.744 3.960 0.021 0.000 0.218 333 G C 0.199 175.164 174.900 0.110 0.000 0.988 333 G CA 0.068 45.227 45.100 0.099 0.000 0.659 333 G HN 0.253 nan 8.290 nan 0.000 0.522 334 L N -0.298 121.006 121.223 0.135 0.000 2.635 334 L HA 0.819 5.172 4.340 0.021 0.000 0.250 334 L C 0.537 177.466 176.870 0.098 0.000 1.117 334 L CA -0.762 54.144 54.840 0.110 0.000 0.834 334 L CB 1.379 43.511 42.059 0.122 0.000 1.544 334 L HN 0.092 nan 8.230 nan 0.000 0.511 335 T N -0.851 113.742 114.554 0.066 0.000 2.890 335 T HA 0.208 4.571 4.350 0.021 0.000 0.295 335 T C -1.246 173.490 174.700 0.059 0.000 0.993 335 T CA -0.341 61.798 62.100 0.066 0.000 0.979 335 T CB 0.886 69.760 68.868 0.011 0.000 0.967 335 T HN 0.416 nan 8.240 nan 0.000 0.441 336 W N 3.241 124.493 121.300 -0.080 0.000 2.261 336 W HA 0.607 5.277 4.660 0.017 0.000 0.323 336 W C 0.299 176.745 176.519 -0.122 0.000 1.243 336 W CA 0.316 57.591 57.345 -0.118 0.000 1.210 336 W CB 0.663 30.052 29.460 -0.117 0.000 1.149 336 W HN 0.853 nan 8.180 nan 0.000 0.562 337 G N 2.097 110.291 108.800 -1.010 0.000 2.866 337 G HA2 0.565 4.538 3.960 0.021 0.000 0.289 337 G HA3 0.565 4.538 3.960 0.021 0.000 0.289 337 G C -1.726 172.142 174.900 -1.719 0.000 1.396 337 G CA -0.799 43.635 45.100 -1.111 0.000 0.848 337 G HN 0.506 nan 8.290 nan 0.000 0.515 338 S N -1.417 113.658 115.700 -1.042 0.000 2.549 338 S HA 0.558 5.041 4.470 0.021 0.000 0.280 338 S C -1.214 173.189 174.600 -0.329 0.000 1.109 338 S CA -0.769 57.004 58.200 -0.711 0.000 0.905 338 S CB 1.334 64.169 63.200 -0.608 0.000 1.081 338 S HN 0.894 nan 8.310 nan 0.000 0.477 339 H N 1.912 120.870 119.070 -0.186 0.000 2.567 339 H HA 0.796 5.366 4.556 0.022 0.000 0.345 339 H C -0.514 174.862 175.328 0.081 0.000 1.169 339 H CA -0.090 55.969 56.048 0.019 0.000 1.227 339 H CB 1.754 31.636 29.762 0.201 0.000 1.607 339 H HN 0.744 nan 8.280 nan 0.000 0.534 340 S N 3.604 118.732 115.700 -0.953 0.000 2.720 340 S HA 0.525 5.008 4.470 0.021 0.000 0.287 340 S C -1.093 173.329 174.600 -0.297 0.000 1.168 340 S CA -1.087 56.841 58.200 -0.453 0.000 0.832 340 S CB 2.368 65.561 63.200 -0.011 0.000 1.166 340 S HN 0.775 nan 8.310 nan 0.000 0.493 341 N N 0.248 118.858 118.700 -0.150 0.000 2.357 341 N HA 0.402 5.154 4.740 0.021 0.000 0.284 341 N C -1.720 173.395 175.510 -0.658 0.000 1.236 341 N CA -0.670 52.071 53.050 -0.515 0.000 0.774 341 N CB 1.385 39.731 38.487 -0.235 0.000 1.534 341 N HN 0.743 nan 8.380 nan 0.000 0.478 342 N N 0.583 118.658 118.700 -1.043 0.000 2.219 342 N HA -0.015 4.738 4.740 0.021 0.000 0.263 342 N C -0.455 174.737 175.510 -0.530 0.000 1.269 342 N CA 0.941 53.505 53.050 -0.810 0.000 0.831 342 N CB 0.004 37.800 38.487 -1.151 0.000 1.059 342 N HN 0.557 nan 8.380 nan 0.000 0.475 343 H N -1.061 117.803 119.070 -0.344 0.000 2.942 343 H HA 0.602 5.171 4.556 0.022 0.000 0.316 343 H C -1.249 174.131 175.328 0.086 0.000 1.323 343 H CA -1.039 54.984 56.048 -0.042 0.000 1.144 343 H CB 0.487 30.310 29.762 0.101 0.000 1.866 343 H HN 0.298 nan 8.280 nan 0.000 0.545 344 F N 0.027 120.255 119.950 0.462 0.000 2.450 344 F HA 0.165 4.705 4.527 0.021 0.000 0.361 344 F C 1.501 177.343 175.800 0.069 0.000 1.092 344 F CA -0.317 57.910 58.000 0.379 0.000 1.105 344 F CB 0.687 39.864 39.000 0.296 0.000 1.458 344 F HN 0.805 nan 8.300 nan 0.000 0.496 345 D N -0.180 120.266 120.400 0.076 0.000 2.269 345 D HA -0.115 4.538 4.640 0.021 0.000 0.208 345 D C 1.840 177.949 176.300 -0.318 0.000 0.963 345 D CA 1.303 55.062 54.000 -0.402 0.000 0.864 345 D CB -0.423 40.160 40.800 -0.362 0.000 0.936 345 D HN 0.443 nan 8.370 nan 0.000 0.505 346 I N 0.786 121.301 120.570 -0.091 0.000 2.233 346 I HA -0.214 3.969 4.170 0.021 0.000 0.243 346 I C 2.292 178.337 176.117 -0.121 0.000 1.093 346 I CA 0.868 62.097 61.300 -0.118 0.000 1.380 346 I CB -0.281 37.704 38.000 -0.024 0.000 1.067 346 I HN -0.079 nan 8.210 nan 0.000 0.413 347 S N 0.977 116.699 115.700 0.036 0.000 2.399 347 S HA -0.164 4.319 4.470 0.021 0.000 0.231 347 S C 1.896 176.304 174.600 -0.320 0.000 1.022 347 S CA 1.093 59.351 58.200 0.097 0.000 0.983 347 S CB -0.374 63.007 63.200 0.303 0.000 0.803 347 S HN 0.276 nan 8.310 nan 0.000 0.480 348 L N 1.995 122.910 121.223 -0.513 0.000 2.012 348 L HA -0.061 4.292 4.340 0.021 0.000 0.210 348 L C 2.357 178.637 176.870 -0.983 0.000 1.073 348 L CA 2.006 56.237 54.840 -1.015 0.000 0.748 348 L CB -1.124 40.434 42.059 -0.835 0.000 0.891 348 L HN 0.247 nan 8.230 nan 0.000 0.431 349 A N -0.881 121.443 122.820 -0.827 0.000 1.877 349 A HA -0.241 4.092 4.320 0.021 0.000 0.216 349 A C 2.301 179.809 177.584 -0.126 0.000 1.186 349 A CA 2.103 53.749 52.037 -0.651 0.000 0.620 349 A CB -0.572 17.976 19.000 -0.753 0.000 0.822 349 A HN 0.526 nan 8.150 nan 0.000 0.443 350 M N -0.865 118.630 119.600 -0.176 0.000 2.082 350 M HA -0.170 4.323 4.480 0.021 0.000 0.258 350 M C 2.043 178.375 176.300 0.055 0.000 1.069 350 M CA 2.253 57.533 55.300 -0.034 0.000 1.102 350 M CB -0.569 32.006 32.600 -0.041 0.000 1.336 350 M HN 0.723 nan 8.290 nan 0.000 0.404 351 F N -1.449 118.506 119.950 0.008 0.000 2.615 351 F HA 0.133 4.673 4.527 0.023 0.000 0.297 351 F C 1.995 177.857 175.800 0.103 0.000 1.124 351 F CA 0.702 58.730 58.000 0.047 0.000 1.451 351 F CB -1.698 37.318 39.000 0.028 0.000 1.103 351 F HN -0.112 nan 8.300 nan 0.000 0.569 352 T N 0.126 114.660 114.554 -0.032 0.000 2.674 352 T HA -0.175 4.187 4.350 0.021 0.000 0.265 352 T C 1.755 176.479 174.700 0.039 0.000 1.039 352 T CA 1.987 64.108 62.100 0.035 0.000 1.150 352 T CB -0.538 68.354 68.868 0.039 0.000 0.864 352 T HN 0.473 nan 8.240 nan 0.000 0.427 353 H N 0.109 119.229 119.070 0.082 0.000 2.421 353 H HA 0.011 4.580 4.556 0.021 0.000 0.298 353 H C 2.411 177.760 175.328 0.034 0.000 1.087 353 H CA 1.011 57.090 56.048 0.053 0.000 1.330 353 H CB -0.293 29.491 29.762 0.037 0.000 1.388 353 H HN 0.195 nan 8.280 nan 0.000 0.526 354 V N 1.075 121.102 119.914 0.188 0.000 2.307 354 V HA -0.217 3.916 4.120 0.021 0.000 0.245 354 V C 2.807 178.912 176.094 0.017 0.000 1.045 354 V CA 1.586 63.952 62.300 0.111 0.000 1.024 354 V CB -0.865 31.070 31.823 0.188 0.000 0.651 354 V HN 0.452 nan 8.190 nan 0.000 0.449 355 A N -0.128 122.795 122.820 0.172 0.000 1.969 355 A HA -0.049 4.284 4.320 0.021 0.000 0.218 355 A C 2.368 179.931 177.584 -0.036 0.000 1.169 355 A CA 1.720 53.830 52.037 0.122 0.000 0.635 355 A CB -0.679 18.548 19.000 0.378 0.000 0.810 355 A HN 0.578 nan 8.150 nan 0.000 0.445 356 A N -0.487 122.325 122.820 -0.013 0.000 2.076 356 A HA 0.180 4.513 4.320 0.021 0.000 0.220 356 A C 2.125 179.659 177.584 -0.084 0.000 1.160 356 A CA 1.855 53.861 52.037 -0.052 0.000 0.653 356 A CB -0.533 18.429 19.000 -0.065 0.000 0.801 356 A HN 1.094 nan 8.150 nan 0.000 0.455 357 A N -1.309 121.441 122.820 -0.117 0.000 2.348 357 A HA 0.653 4.985 4.320 0.021 0.000 0.224 357 A C 1.112 178.532 177.584 -0.273 0.000 1.227 357 A CA 0.588 52.533 52.037 -0.154 0.000 0.885 357 A CB -0.419 18.518 19.000 -0.106 0.000 0.933 357 A HN 0.887 nan 8.150 nan 0.000 0.506 358 A N 1.873 124.457 122.820 -0.393 0.000 2.362 358 A HA 0.596 4.929 4.320 0.021 0.000 0.276 358 A C -2.652 174.719 177.584 -0.355 0.000 1.153 358 A CA -1.310 50.386 52.037 -0.568 0.000 0.813 358 A CB -0.028 18.411 19.000 -0.935 0.000 1.081 358 A HN 0.222 nan 8.150 nan 0.000 0.507 359 P HA 0.518 nan 4.420 nan 0.000 0.284 359 P C 0.772 177.754 177.300 -0.530 0.000 1.258 359 P CA 1.117 63.970 63.100 -0.411 0.000 0.824 359 P CB 1.210 32.637 31.700 -0.455 0.000 1.038 360 G N -0.220 108.250 108.800 -0.550 0.000 2.598 360 G HA2 -0.003 3.970 3.960 0.021 0.000 0.244 360 G HA3 -0.003 3.970 3.960 0.021 0.000 0.244 360 G C -0.273 174.570 174.900 -0.094 0.000 1.302 360 G CA 0.017 44.897 45.100 -0.368 0.000 0.903 360 G HN 0.743 nan 8.290 nan 0.000 0.575 361 K N 0.097 120.514 120.400 0.027 0.000 2.285 361 K HA 0.686 5.019 4.320 0.021 0.000 0.286 361 K C 0.699 177.346 176.600 0.079 0.000 1.072 361 K CA 0.277 56.594 56.287 0.051 0.000 0.913 361 K CB 0.012 32.552 32.500 0.067 0.000 1.067 361 K HN 1.661 nan 8.250 nan 0.000 0.479 362 I N -1.704 118.921 120.570 0.092 0.000 2.947 362 I HA 0.686 4.869 4.170 0.021 0.000 0.314 362 I C 0.392 176.572 176.117 0.104 0.000 1.028 362 I CA -0.819 60.581 61.300 0.166 0.000 1.077 362 I CB 2.390 40.564 38.000 0.289 0.000 1.274 362 I HN 0.442 nan 8.210 nan 0.000 0.485 363 T N 1.532 116.123 114.554 0.061 0.000 2.862 363 T HA 0.642 5.005 4.350 0.021 0.000 0.276 363 T C 0.041 174.745 174.700 0.007 0.000 0.974 363 T CA -0.277 61.826 62.100 0.006 0.000 0.966 363 T CB 1.074 69.891 68.868 -0.084 0.000 1.072 363 T HN 0.846 nan 8.240 nan 0.000 0.538 364 A N 2.687 125.513 122.820 0.010 0.000 2.440 364 A HA 0.467 4.799 4.320 0.021 0.000 0.251 364 A C 0.272 177.820 177.584 -0.059 0.000 1.089 364 A CA -0.450 51.586 52.037 -0.002 0.000 0.779 364 A CB -0.240 18.752 19.000 -0.012 0.000 1.022 364 A HN 0.689 nan 8.150 nan 0.000 0.492 365 I N 2.697 123.240 120.570 -0.046 0.000 2.471 365 I HA 0.078 4.261 4.170 0.021 0.000 0.286 365 I C 0.115 176.146 176.117 -0.142 0.000 1.079 365 I CA -0.259 60.974 61.300 -0.112 0.000 1.398 365 I CB 0.128 38.143 38.000 0.025 0.000 1.403 365 I HN 0.573 nan 8.210 nan 0.000 0.530 366 D N 4.038 124.302 120.400 -0.227 0.000 2.368 366 D HA 0.360 5.013 4.640 0.021 0.000 0.240 366 D C 0.446 176.676 176.300 -0.117 0.000 1.169 366 D CA 0.379 54.259 54.000 -0.200 0.000 0.906 366 D CB 0.900 41.596 40.800 -0.172 0.000 1.187 366 D HN 0.565 nan 8.370 nan 0.000 0.435 367 T N -0.426 114.210 114.554 0.136 0.000 3.087 367 T HA 0.204 4.567 4.350 0.021 0.000 0.351 367 T C -0.419 174.597 174.700 0.526 0.000 1.520 367 T CA -0.530 61.833 62.100 0.439 0.000 1.111 367 T CB 0.604 69.874 68.868 0.670 0.000 1.353 367 T HN 0.361 nan 8.240 nan 0.000 0.481 368 H N 2.326 121.723 119.070 0.545 0.000 2.563 368 H HA 0.266 4.834 4.556 0.021 0.000 0.264 368 H C 1.619 177.124 175.328 0.295 0.000 0.957 368 H CA 0.620 56.892 56.048 0.374 0.000 1.173 368 H CB 0.210 30.016 29.762 0.073 0.000 1.420 368 H HN 0.630 nan 8.280 nan 0.000 0.551 369 W N 2.228 123.555 121.300 0.046 0.000 2.255 369 W HA -0.344 4.328 4.660 0.021 0.000 0.318 369 W C 1.546 178.076 176.519 0.018 0.000 1.277 369 W CA 2.055 59.371 57.345 -0.049 0.000 1.286 369 W CB -0.231 29.309 29.460 0.133 0.000 1.132 369 W HN 0.373 nan 8.180 nan 0.000 0.504 370 I N -2.222 118.258 120.570 -0.150 0.000 2.423 370 I HA -0.264 3.919 4.170 0.021 0.000 0.254 370 I C 1.907 178.043 176.117 0.032 0.000 1.151 370 I CA 1.843 62.913 61.300 -0.383 0.000 1.421 370 I CB -1.392 36.103 38.000 -0.840 0.000 1.079 370 I HN -0.047 nan 8.210 nan 0.000 0.431 371 W N 1.182 122.572 121.300 0.149 0.000 2.418 371 W HA -0.067 4.606 4.660 0.021 0.000 0.292 371 W C 2.484 178.947 176.519 -0.093 0.000 1.213 371 W CA 0.599 57.974 57.345 0.051 0.000 1.283 371 W CB -0.413 29.008 29.460 -0.065 0.000 1.119 371 W HN 0.139 nan 8.180 nan 0.000 0.542 372 Q N -0.065 119.698 119.800 -0.060 0.000 2.391 372 Q HA 0.028 4.380 4.340 0.021 0.000 0.211 372 Q C 0.911 176.652 176.000 -0.433 0.000 0.908 372 Q CA 0.452 56.157 55.803 -0.163 0.000 0.920 372 Q CB -0.350 28.312 28.738 -0.126 0.000 1.056 372 Q HN 0.029 nan 8.270 nan 0.000 0.523 373 E N -0.028 119.664 120.200 -0.847 0.000 2.481 373 E HA 0.097 4.459 4.350 0.021 0.000 0.263 373 E C 0.732 177.144 176.600 -0.313 0.000 0.992 373 E CA 1.344 57.193 56.400 -0.917 0.000 0.938 373 E CB 0.287 29.422 29.700 -0.942 0.000 0.933 373 E HN 0.355 nan 8.360 nan 0.000 0.453 374 G N 4.553 113.259 108.800 -0.157 0.000 2.850 374 G HA2 -0.308 3.665 3.960 0.021 0.000 0.207 374 G HA3 -0.308 3.665 3.960 0.021 0.000 0.207 374 G C 0.552 175.361 174.900 -0.152 0.000 1.302 374 G CA 0.364 45.352 45.100 -0.187 0.000 0.832 374 G HN 0.610 nan 8.290 nan 0.000 0.543 375 N N 1.231 119.827 118.700 -0.173 0.000 2.187 375 N HA 0.305 5.057 4.740 0.021 0.000 0.212 375 N C 0.339 175.880 175.510 0.051 0.000 1.152 375 N CA 0.300 53.309 53.050 -0.069 0.000 0.872 375 N CB 0.531 38.945 38.487 -0.121 0.000 1.025 375 N HN 0.678 nan 8.380 nan 0.000 0.514 376 Q N 0.565 120.435 119.800 0.117 0.000 2.345 376 Q HA 0.541 4.894 4.340 0.021 0.000 0.275 376 Q C -0.985 175.266 176.000 0.417 0.000 1.063 376 Q CA -0.851 55.124 55.803 0.286 0.000 0.819 376 Q CB 3.158 32.118 28.738 0.370 0.000 1.356 376 Q HN 0.385 nan 8.270 nan 0.000 0.418 377 R N 1.101 121.855 120.500 0.423 0.000 2.739 377 R HA 0.307 4.659 4.340 0.021 0.000 0.266 377 R C -1.288 175.123 176.300 0.185 0.000 1.044 377 R CA -0.698 55.657 56.100 0.425 0.000 0.885 377 R CB 0.232 30.754 30.300 0.370 0.000 1.260 377 R HN 0.657 nan 8.270 nan 0.000 0.477 378 L N 0.262 121.537 121.223 0.086 0.000 2.672 378 L HA 0.213 4.565 4.340 0.021 0.000 0.236 378 L C 0.734 177.588 176.870 -0.027 0.000 1.092 378 L CA 0.343 55.138 54.840 -0.075 0.000 0.887 378 L CB 0.923 42.827 42.059 -0.258 0.000 1.168 378 L HN 0.883 nan 8.230 nan 0.000 0.502 379 T N -3.643 110.923 114.554 0.019 0.000 2.944 379 T HA 0.290 4.653 4.350 0.021 0.000 0.284 379 T C 0.718 175.450 174.700 0.054 0.000 1.010 379 T CA -0.660 61.449 62.100 0.015 0.000 1.025 379 T CB 2.274 71.135 68.868 -0.012 0.000 1.079 379 T HN -0.110 nan 8.240 nan 0.000 0.516 380 K N -0.008 120.421 120.400 0.049 0.000 2.217 380 K HA 0.061 4.394 4.320 0.021 0.000 0.202 380 K C 0.440 177.095 176.600 0.091 0.000 1.051 380 K CA 1.027 57.352 56.287 0.063 0.000 0.952 380 K CB 0.152 32.681 32.500 0.048 0.000 0.736 380 K HN 0.649 nan 8.250 nan 0.000 0.453 381 E N 0.708 120.972 120.200 0.108 0.000 2.768 381 E HA 0.166 4.528 4.350 0.021 0.000 0.290 381 E C -2.687 174.029 176.600 0.195 0.000 1.100 381 E CA -1.719 54.767 56.400 0.144 0.000 0.768 381 E CB 1.534 31.312 29.700 0.130 0.000 1.501 381 E HN -0.049 nan 8.360 nan 0.000 0.384 382 P HA -0.084 nan 4.420 nan 0.000 0.264 382 P C -0.331 177.161 177.300 0.320 0.000 1.179 382 P CA 0.347 63.579 63.100 0.219 0.000 0.763 382 P CB 0.256 32.194 31.700 0.396 0.000 0.806 383 F N 1.642 121.582 119.950 -0.017 0.000 2.496 383 F HA 0.124 4.664 4.527 0.021 0.000 0.344 383 F C 1.509 177.354 175.800 0.075 0.000 1.155 383 F CA -0.201 57.788 58.000 -0.018 0.000 1.302 383 F CB -0.185 38.746 39.000 -0.114 0.000 1.159 383 F HN 0.338 nan 8.300 nan 0.000 0.595 384 E N 2.149 122.493 120.200 0.240 0.000 2.221 384 E HA 0.538 4.901 4.350 0.021 0.000 0.268 384 E C -1.053 175.655 176.600 0.181 0.000 0.933 384 E CA -0.787 55.756 56.400 0.239 0.000 0.809 384 E CB 2.438 32.244 29.700 0.178 0.000 1.190 384 E HN 0.333 nan 8.360 nan 0.000 0.406 385 I N 2.178 122.885 120.570 0.229 0.000 2.330 385 I HA 0.283 4.466 4.170 0.021 0.000 0.289 385 I C -0.402 175.729 176.117 0.022 0.000 1.001 385 I CA -0.478 60.893 61.300 0.118 0.000 1.193 385 I CB 0.692 38.752 38.000 0.100 0.000 1.345 385 I HN 0.202 nan 8.210 nan 0.000 0.461 386 K N 4.452 124.813 120.400 -0.065 0.000 2.507 386 K HA 0.481 4.814 4.320 0.021 0.000 0.251 386 K C 0.308 176.814 176.600 -0.157 0.000 0.943 386 K CA -0.795 55.418 56.287 -0.124 0.000 0.794 386 K CB 2.144 34.594 32.500 -0.083 0.000 1.188 386 K HN 0.823 nan 8.250 nan 0.000 0.428 387 G N 1.483 110.151 108.800 -0.221 0.000 2.225 387 G HA2 -0.253 3.719 3.960 0.021 0.000 0.267 387 G HA3 -0.253 3.719 3.960 0.021 0.000 0.267 387 G C 0.746 175.526 174.900 -0.200 0.000 1.024 387 G CA 0.799 45.782 45.100 -0.196 0.000 0.784 387 G HN 1.248 nan 8.290 nan 0.000 0.507 388 G N -2.272 106.328 108.800 -0.334 0.000 2.153 388 G HA2 -0.129 3.844 3.960 0.021 0.000 0.252 388 G HA3 -0.129 3.844 3.960 0.021 0.000 0.252 388 G C 0.204 175.047 174.900 -0.095 0.000 0.994 388 G CA 0.879 45.797 45.100 -0.304 0.000 0.698 388 G HN 1.508 nan 8.290 nan 0.000 0.521 389 L N -0.895 120.278 121.223 -0.083 0.000 2.371 389 L HA 0.811 5.163 4.340 0.021 0.000 0.262 389 L C -0.065 176.801 176.870 -0.006 0.000 1.006 389 L CA -1.440 53.387 54.840 -0.021 0.000 0.818 389 L CB 2.491 44.531 42.059 -0.031 0.000 1.354 389 L HN -0.076 nan 8.230 nan 0.000 0.415 390 V N 1.180 121.104 119.914 0.016 0.000 2.540 390 V HA 0.375 4.508 4.120 0.021 0.000 0.302 390 V C -0.522 175.532 176.094 -0.067 0.000 1.035 390 V CA -0.829 61.474 62.300 0.004 0.000 0.873 390 V CB 1.812 33.677 31.823 0.071 0.000 0.992 390 V HN 0.607 nan 8.190 nan 0.000 0.428 391 Q N 2.759 122.476 119.800 -0.138 0.000 2.288 391 Q HA 0.347 4.700 4.340 0.021 0.000 0.258 391 Q C -0.384 175.432 176.000 -0.307 0.000 0.957 391 Q CA -0.306 55.385 55.803 -0.188 0.000 0.919 391 Q CB 1.699 30.328 28.738 -0.183 0.000 1.185 391 Q HN 0.568 nan 8.270 nan 0.000 0.408 392 V N 6.243 126.007 119.914 -0.251 0.000 2.446 392 V HA 0.092 4.224 4.120 0.021 0.000 0.276 392 V C -1.804 174.104 176.094 -0.311 0.000 1.030 392 V CA -1.129 60.972 62.300 -0.331 0.000 1.033 392 V CB 0.070 31.747 31.823 -0.245 0.000 0.993 392 V HN 0.615 nan 8.190 nan 0.000 0.477 393 P HA 0.117 nan 4.420 nan 0.000 0.269 393 P C 0.675 177.924 177.300 -0.086 0.000 1.215 393 P CA -0.293 62.669 63.100 -0.230 0.000 0.780 393 P CB 0.637 32.219 31.700 -0.197 0.000 0.898 394 E N 1.957 122.118 120.200 -0.066 0.000 2.318 394 E HA -0.038 4.325 4.350 0.021 0.000 0.193 394 E C -0.193 176.403 176.600 -0.006 0.000 0.998 394 E CA 0.023 56.405 56.400 -0.030 0.000 0.859 394 E CB -0.158 29.519 29.700 -0.037 0.000 0.812 394 E HN 0.456 nan 8.360 nan 0.000 0.492 395 K N 2.424 122.821 120.400 -0.006 0.000 2.485 395 K HA 0.163 4.496 4.320 0.021 0.000 0.277 395 K C -2.332 174.276 176.600 0.012 0.000 0.990 395 K CA -1.685 54.602 56.287 -0.000 0.000 0.994 395 K CB -0.392 32.107 32.500 -0.002 0.000 0.906 395 K HN -0.138 nan 8.250 nan 0.000 0.488 396 P HA -0.082 nan 4.420 nan 0.000 0.266 396 P C 0.780 178.044 177.300 -0.060 0.000 1.186 396 P CA 1.017 64.093 63.100 -0.040 0.000 0.767 396 P CB 0.397 32.060 31.700 -0.062 0.000 0.820 397 G N 1.191 109.938 108.800 -0.089 0.000 2.525 397 G HA2 -0.286 3.687 3.960 0.021 0.000 0.248 397 G HA3 -0.286 3.687 3.960 0.021 0.000 0.248 397 G C 0.601 175.372 174.900 -0.214 0.000 1.238 397 G CA 0.061 45.083 45.100 -0.131 0.000 0.926 397 G HN 0.485 nan 8.290 nan 0.000 0.574 398 L N 1.705 122.808 121.223 -0.199 0.000 2.341 398 L HA 0.371 4.724 4.340 0.021 0.000 0.214 398 L C 2.277 179.240 176.870 0.154 0.000 1.115 398 L CA 1.234 55.922 54.840 -0.252 0.000 0.820 398 L CB -0.320 41.655 42.059 -0.140 0.000 0.944 398 L HN 2.187 nan 8.230 nan 0.000 0.452 399 G N 0.913 109.780 108.800 0.113 0.000 2.171 399 G HA2 -0.198 3.775 3.960 0.021 0.000 0.238 399 G HA3 -0.198 3.775 3.960 0.021 0.000 0.238 399 G C -0.053 175.003 174.900 0.259 0.000 1.039 399 G CA 0.216 45.443 45.100 0.211 0.000 0.759 399 G HN 0.299 nan 8.290 nan 0.000 0.501 400 V N -4.093 115.892 119.914 0.117 0.000 3.102 400 V HA 0.960 5.092 4.120 0.021 0.000 0.312 400 V C -0.454 175.653 176.094 0.023 0.000 1.135 400 V CA -1.371 60.973 62.300 0.072 0.000 1.022 400 V CB 2.343 34.144 31.823 -0.036 0.000 1.056 400 V HN 0.234 nan 8.190 nan 0.000 0.436 401 E N 1.869 122.081 120.200 0.020 0.000 2.279 401 E HA 0.445 4.808 4.350 0.021 0.000 0.252 401 E C -0.962 175.636 176.600 -0.003 0.000 0.894 401 E CA -0.733 55.671 56.400 0.006 0.000 0.785 401 E CB 2.075 31.784 29.700 0.016 0.000 1.237 401 E HN 0.792 nan 8.360 nan 0.000 0.418 402 I N 2.662 123.221 120.570 -0.019 0.000 2.775 402 I HA -0.105 4.078 4.170 0.021 0.000 0.290 402 I C -0.035 176.070 176.117 -0.019 0.000 1.203 402 I CA 0.701 61.983 61.300 -0.029 0.000 1.433 402 I CB 0.384 38.360 38.000 -0.041 0.000 1.354 402 I HN 0.415 nan 8.210 nan 0.000 0.579 403 D N 8.005 128.393 120.400 -0.021 0.000 2.443 403 D HA 0.101 4.754 4.640 0.021 0.000 0.221 403 D C 0.814 177.099 176.300 -0.026 0.000 1.097 403 D CA -0.382 53.612 54.000 -0.010 0.000 0.865 403 D CB 0.966 41.770 40.800 0.006 0.000 1.034 403 D HN 0.489 nan 8.370 nan 0.000 0.511 404 M N 1.706 121.292 119.600 -0.023 0.000 2.279 404 M HA -0.126 4.367 4.480 0.021 0.000 0.264 404 M C 1.531 177.817 176.300 -0.024 0.000 1.062 404 M CA 0.956 56.237 55.300 -0.031 0.000 1.099 404 M CB -0.550 32.033 32.600 -0.029 0.000 1.394 404 M HN 0.497 nan 8.290 nan 0.000 0.426 405 D N -0.320 120.074 120.400 -0.010 0.000 2.183 405 D HA -0.164 4.488 4.640 0.021 0.000 0.203 405 D C 1.760 178.060 176.300 -0.000 0.000 0.969 405 D CA 0.919 54.919 54.000 -0.000 0.000 0.842 405 D CB 0.350 41.155 40.800 0.009 0.000 0.957 405 D HN 0.277 nan 8.370 nan 0.000 0.484 406 Q N 0.494 120.290 119.800 -0.007 0.000 2.046 406 Q HA -0.073 4.280 4.340 0.021 0.000 0.200 406 Q C 2.578 178.548 176.000 -0.050 0.000 0.975 406 Q CA 0.525 56.322 55.803 -0.010 0.000 0.836 406 Q CB -0.500 28.235 28.738 -0.005 0.000 0.896 406 Q HN 0.246 nan 8.270 nan 0.000 0.428 407 V N 1.244 121.110 119.914 -0.080 0.000 2.255 407 V HA -0.295 3.838 4.120 0.021 0.000 0.247 407 V C 2.357 178.421 176.094 -0.049 0.000 1.051 407 V CA 1.669 63.899 62.300 -0.116 0.000 1.018 407 V CB -0.542 31.210 31.823 -0.119 0.000 0.641 407 V HN 0.344 nan 8.190 nan 0.000 0.445 408 M N -0.593 118.999 119.600 -0.013 0.000 2.279 408 M HA -0.151 4.342 4.480 0.021 0.000 0.264 408 M C 2.045 178.382 176.300 0.061 0.000 1.062 408 M CA 1.545 56.873 55.300 0.047 0.000 1.099 408 M CB -1.173 31.444 32.600 0.029 0.000 1.394 408 M HN 0.352 nan 8.290 nan 0.000 0.426 409 K N -0.396 120.020 120.400 0.027 0.000 2.167 409 K HA 0.062 4.395 4.320 0.021 0.000 0.203 409 K C 2.018 178.633 176.600 0.025 0.000 1.052 409 K CA 1.079 57.384 56.287 0.030 0.000 0.956 409 K CB -0.003 32.519 32.500 0.038 0.000 0.735 409 K HN 0.268 nan 8.250 nan 0.000 0.451 410 A N 0.569 123.390 122.820 0.003 0.000 1.970 410 A HA -0.144 4.189 4.320 0.021 0.000 0.216 410 A C 1.847 179.434 177.584 0.005 0.000 1.170 410 A CA 1.203 53.228 52.037 -0.019 0.000 0.645 410 A CB -0.519 18.404 19.000 -0.129 0.000 0.816 410 A HN 0.295 nan 8.150 nan 0.000 0.447 411 H N 0.641 119.663 119.070 -0.080 0.000 2.270 411 H HA -0.096 4.473 4.556 0.021 0.000 0.299 411 H C 1.823 177.158 175.328 0.013 0.000 1.077 411 H CA 2.185 58.194 56.048 -0.064 0.000 1.294 411 H CB -0.281 29.435 29.762 -0.076 0.000 1.371 411 H HN 0.578 nan 8.280 nan 0.000 0.491 412 E N -0.384 119.741 120.200 -0.125 0.000 2.130 412 E HA -0.181 4.182 4.350 0.021 0.000 0.196 412 E C 2.206 178.732 176.600 -0.124 0.000 0.998 412 E CA 1.102 57.407 56.400 -0.158 0.000 0.806 412 E CB -0.183 29.482 29.700 -0.059 0.000 0.738 412 E HN 0.338 nan 8.360 nan 0.000 0.459 413 L N 0.090 121.268 121.223 -0.074 0.000 2.093 413 L HA -0.173 4.179 4.340 0.021 0.000 0.208 413 L C 2.198 179.001 176.870 -0.112 0.000 1.085 413 L CA 1.552 56.336 54.840 -0.094 0.000 0.755 413 L CB -0.450 41.517 42.059 -0.153 0.000 0.904 413 L HN 0.133 nan 8.230 nan 0.000 0.435 414 Y N -0.488 119.666 120.300 -0.243 0.000 2.145 414 Y HA -0.275 4.288 4.550 0.021 0.000 0.286 414 Y C 2.530 178.307 175.900 -0.205 0.000 1.145 414 Y CA 1.898 59.863 58.100 -0.225 0.000 1.148 414 Y CB -0.016 38.340 38.460 -0.172 0.000 0.981 414 Y HN 0.274 nan 8.280 nan 0.000 0.507 415 Q N 0.811 120.532 119.800 -0.132 0.000 1.993 415 Q HA -0.253 4.100 4.340 0.021 0.000 0.202 415 Q C 2.288 178.142 176.000 -0.245 0.000 0.984 415 Q CA 2.066 57.747 55.803 -0.203 0.000 0.837 415 Q CB -0.636 27.962 28.738 -0.233 0.000 0.902 415 Q HN 0.554 nan 8.270 nan 0.000 0.423 416 K N 0.204 120.450 120.400 -0.256 0.000 2.152 416 K HA -0.177 4.156 4.320 0.021 0.000 0.206 416 K C 1.396 177.686 176.600 -0.517 0.000 1.048 416 K CA 1.425 57.494 56.287 -0.363 0.000 0.933 416 K CB -0.093 32.169 32.500 -0.397 0.000 0.721 416 K HN 0.331 nan 8.250 nan 0.000 0.447 417 H N -0.831 118.041 119.070 -0.329 0.000 2.551 417 H HA 0.128 4.697 4.556 0.021 0.000 0.271 417 H C 0.574 175.725 175.328 -0.295 0.000 0.984 417 H CA 0.492 56.350 56.048 -0.317 0.000 1.164 417 H CB 0.661 30.148 29.762 -0.458 0.000 1.437 417 H HN 0.533 nan 8.280 nan 0.000 0.550 418 G N 2.041 110.679 108.800 -0.269 0.000 2.338 418 G HA2 -0.283 3.690 3.960 0.021 0.000 0.296 418 G HA3 -0.283 3.690 3.960 0.021 0.000 0.296 418 G C 0.225 174.917 174.900 -0.347 0.000 1.040 418 G CA 0.170 45.099 45.100 -0.285 0.000 1.004 418 G HN 0.259 nan 8.290 nan 0.000 0.509 419 L N -0.976 119.890 121.223 -0.595 0.000 2.479 419 L HA 0.741 5.093 4.340 0.021 0.000 0.249 419 L C 1.428 177.951 176.870 -0.577 0.000 1.178 419 L CA 0.192 54.705 54.840 -0.544 0.000 0.811 419 L CB 0.971 42.744 42.059 -0.475 0.000 1.187 419 L HN 0.457 nan 8.230 nan 0.000 0.480 420 G N -0.871 107.802 108.800 -0.212 0.000 2.947 420 G HA2 0.502 4.475 3.960 0.021 0.000 0.115 420 G HA3 0.502 4.475 3.960 0.021 0.000 0.115 420 G C -1.388 173.538 174.900 0.045 0.000 1.214 420 G CA 0.204 45.298 45.100 -0.009 0.000 1.324 420 G HN 0.785 nan 8.290 nan 0.000 0.645 421 A N -0.070 122.765 122.820 0.025 0.000 2.287 421 A HA 0.725 5.058 4.320 0.021 0.000 0.273 421 A C 0.633 178.197 177.584 -0.033 0.000 1.091 421 A CA -0.171 51.872 52.037 0.010 0.000 0.817 421 A CB 0.393 19.415 19.000 0.036 0.000 1.069 421 A HN 0.683 nan 8.150 nan 0.000 0.492 422 R N 0.133 120.574 120.500 -0.098 0.000 2.522 422 R HA 0.184 4.537 4.340 0.021 0.000 0.284 422 R C -1.397 174.850 176.300 -0.089 0.000 1.032 422 R CA 0.336 56.314 56.100 -0.203 0.000 1.049 422 R CB 0.212 30.175 30.300 -0.561 0.000 0.956 422 R HN 0.705 nan 8.270 nan 0.000 0.422 423 D N 2.638 122.996 120.400 -0.071 0.000 2.386 423 D HA 0.146 4.799 4.640 0.021 0.000 0.247 423 D C -0.863 175.449 176.300 0.021 0.000 1.336 423 D CA -0.510 53.500 54.000 0.018 0.000 0.976 423 D CB 1.276 42.101 40.800 0.041 0.000 1.257 423 D HN 0.425 nan 8.370 nan 0.000 0.570 424 D N 2.029 122.470 120.400 0.068 0.000 2.340 424 D HA 0.160 4.813 4.640 0.021 0.000 0.220 424 D C 1.618 177.990 176.300 0.120 0.000 1.039 424 D CA 0.293 54.337 54.000 0.073 0.000 0.866 424 D CB 0.591 41.460 40.800 0.115 0.000 0.913 424 D HN 0.460 nan 8.370 nan 0.000 0.523 425 A N 0.389 123.349 122.820 0.233 0.000 2.021 425 A HA -0.010 4.323 4.320 0.021 0.000 0.216 425 A C 2.004 179.713 177.584 0.207 0.000 1.163 425 A CA 0.311 52.584 52.037 0.392 0.000 0.676 425 A CB -0.244 19.042 19.000 0.478 0.000 0.818 425 A HN 0.104 nan 8.150 nan 0.000 0.453 426 M N 0.400 120.078 119.600 0.130 0.000 2.082 426 M HA -0.185 4.308 4.480 0.021 0.000 0.258 426 M C 2.070 178.435 176.300 0.109 0.000 1.071 426 M CA 2.318 57.674 55.300 0.093 0.000 1.103 426 M CB -1.291 31.360 32.600 0.085 0.000 1.307 426 M HN 0.396 nan 8.290 nan 0.000 0.409 427 G N -0.117 108.766 108.800 0.138 0.000 2.443 427 G HA2 -0.188 3.785 3.960 0.021 0.000 0.219 427 G HA3 -0.188 3.785 3.960 0.021 0.000 0.219 427 G C 1.368 176.338 174.900 0.117 0.000 1.131 427 G CA 0.515 45.754 45.100 0.231 0.000 0.775 427 G HN 0.409 nan 8.290 nan 0.000 0.547 428 M N 0.360 119.915 119.600 -0.074 0.000 2.279 428 M HA -0.022 4.471 4.480 0.021 0.000 0.264 428 M C 2.508 178.768 176.300 -0.067 0.000 1.062 428 M CA 0.737 55.891 55.300 -0.245 0.000 1.099 428 M CB -0.805 31.346 32.600 -0.749 0.000 1.394 428 M HN 0.164 nan 8.290 nan 0.000 0.426 429 Q N -0.192 119.577 119.800 -0.052 0.000 2.112 429 Q HA -0.163 4.189 4.340 0.021 0.000 0.206 429 Q C 1.916 177.783 176.000 -0.222 0.000 0.987 429 Q CA 1.875 57.583 55.803 -0.158 0.000 0.858 429 Q CB -0.973 27.590 28.738 -0.291 0.000 0.905 429 Q HN 0.617 nan 8.270 nan 0.000 0.420 430 Y N -0.128 120.188 120.300 0.026 0.000 2.373 430 Y HA -0.059 4.504 4.550 0.021 0.000 0.293 430 Y C 2.193 178.092 175.900 -0.001 0.000 1.129 430 Y CA 0.445 58.555 58.100 0.017 0.000 1.226 430 Y CB -0.094 38.377 38.460 0.018 0.000 1.000 430 Y HN 0.010 nan 8.280 nan 0.000 0.549 431 L N -0.660 120.627 121.223 0.106 0.000 2.084 431 L HA 0.066 4.418 4.340 0.021 0.000 0.202 431 L C 0.431 177.318 176.870 0.029 0.000 1.074 431 L CA 0.991 55.852 54.840 0.036 0.000 0.757 431 L CB -0.008 42.026 42.059 -0.043 0.000 0.918 431 L HN 0.065 nan 8.230 nan 0.000 0.444 432 I N 1.187 121.776 120.570 0.031 0.000 2.623 432 I HA 0.226 4.409 4.170 0.021 0.000 0.275 432 I C -2.380 173.809 176.117 0.120 0.000 1.108 432 I CA -1.886 59.468 61.300 0.091 0.000 1.120 432 I CB 1.584 39.681 38.000 0.163 0.000 1.249 432 I HN -0.158 nan 8.210 nan 0.000 0.500 433 P HA 0.015 nan 4.420 nan 0.000 0.260 433 P C 0.973 178.320 177.300 0.078 0.000 1.172 433 P CA 0.879 64.005 63.100 0.043 0.000 0.760 433 P CB 0.522 32.232 31.700 0.017 0.000 0.773 434 G N 1.596 110.444 108.800 0.080 0.000 2.136 434 G HA2 -0.254 3.719 3.960 0.021 0.000 0.242 434 G HA3 -0.254 3.719 3.960 0.021 0.000 0.242 434 G C -0.148 174.827 174.900 0.125 0.000 0.989 434 G CA -0.333 44.813 45.100 0.078 0.000 0.682 434 G HN 0.580 nan 8.290 nan 0.000 0.522 435 W N 2.378 123.677 121.300 -0.002 0.000 2.257 435 W HA 0.446 5.118 4.660 0.021 0.000 0.337 435 W C 0.922 177.465 176.519 0.041 0.000 1.321 435 W CA 1.143 58.500 57.345 0.020 0.000 1.267 435 W CB 0.591 30.069 29.460 0.031 0.000 1.187 435 W HN 0.597 nan 8.180 nan 0.000 0.565 436 T N 4.274 118.264 114.554 -0.941 0.000 2.876 436 T HA 0.373 4.736 4.350 0.021 0.000 0.289 436 T C -0.749 173.046 174.700 -1.507 0.000 1.014 436 T CA -0.967 60.577 62.100 -0.926 0.000 0.986 436 T CB 1.067 69.704 68.868 -0.384 0.000 1.021 436 T HN 0.436 nan 8.240 nan 0.000 0.458 437 F N 2.468 121.691 119.950 -1.213 0.000 2.607 437 F HA 0.322 4.861 4.527 0.020 0.000 0.374 437 F C 0.205 175.772 175.800 -0.388 0.000 1.104 437 F CA 0.447 58.023 58.000 -0.707 0.000 1.296 437 F CB 0.419 39.299 39.000 -0.200 0.000 1.085 437 F HN 0.675 nan 8.300 nan 0.000 0.584 438 D N 5.490 125.236 120.400 -1.091 0.000 2.402 438 D HA 0.075 4.728 4.640 0.021 0.000 0.252 438 D C 0.361 176.087 176.300 -0.956 0.000 1.294 438 D CA -0.530 52.985 54.000 -0.808 0.000 0.948 438 D CB 0.450 41.008 40.800 -0.404 0.000 1.202 438 D HN 0.768 nan 8.370 nan 0.000 0.561 439 N N 2.153 120.273 118.700 -0.967 0.000 2.635 439 N HA -0.120 4.632 4.740 0.021 0.000 0.191 439 N C 0.463 175.840 175.510 -0.221 0.000 1.155 439 N CA 0.415 53.154 53.050 -0.518 0.000 0.927 439 N CB 0.313 38.734 38.487 -0.110 0.000 0.976 439 N HN 0.014 nan 8.380 nan 0.000 0.448 440 K N 0.289 120.568 120.400 -0.202 0.000 2.706 440 K HA 0.228 4.561 4.320 0.021 0.000 0.203 440 K C -0.727 175.853 176.600 -0.034 0.000 1.102 440 K CA -0.146 56.096 56.287 -0.075 0.000 1.058 440 K CB 0.878 33.351 32.500 -0.045 0.000 0.779 440 K HN 0.184 nan 8.250 nan 0.000 0.483 441 R N 1.822 122.288 120.500 -0.056 0.000 2.549 441 R HA 0.194 4.547 4.340 0.021 0.000 0.291 441 R C -2.875 173.463 176.300 0.065 0.000 1.164 441 R CA -1.518 54.591 56.100 0.015 0.000 0.973 441 R CB 1.737 32.026 30.300 -0.019 0.000 1.210 441 R HN -0.145 nan 8.270 nan 0.000 0.422 442 P HA -0.131 nan 4.420 nan 0.000 0.259 442 P C 1.354 178.759 177.300 0.175 0.000 1.155 442 P CA 0.190 63.383 63.100 0.154 0.000 0.759 442 P CB 0.181 31.979 31.700 0.163 0.000 0.753 443 C N 3.484 122.919 119.300 0.226 0.000 2.391 443 C HA -0.209 4.263 4.460 0.021 0.000 0.276 443 C C 2.052 177.181 174.990 0.232 0.000 1.191 443 C CA 1.039 60.249 59.018 0.321 0.000 1.808 443 C CB -1.608 26.246 27.740 0.190 0.000 2.095 443 C HN 0.458 nan 8.230 nan 0.000 0.478 444 M N 0.645 120.303 119.600 0.097 0.000 2.502 444 M HA 0.236 4.729 4.480 0.021 0.000 0.243 444 M C 0.499 176.845 176.300 0.077 0.000 1.130 444 M CA 0.460 55.787 55.300 0.046 0.000 1.055 444 M CB -0.200 32.377 32.600 -0.037 0.000 1.457 444 M HN 0.248 nan 8.290 nan 0.000 0.488 445 V N 2.832 122.806 119.914 0.100 0.000 2.353 445 V HA 0.293 4.426 4.120 0.021 0.000 0.264 445 V C 0.281 176.432 176.094 0.096 0.000 1.049 445 V CA -0.327 62.019 62.300 0.076 0.000 0.896 445 V CB 0.429 32.288 31.823 0.060 0.000 1.025 445 V HN 0.227 nan 8.190 nan 0.000 0.475 446 R N 0.000 120.550 120.500 0.084 0.000 2.786 446 R HA 0.000 4.353 4.340 0.021 0.000 0.208 446 R CA 0.000 56.145 56.100 0.074 0.000 0.921 446 R CB 0.000 30.376 30.300 0.127 0.000 0.687 446 R HN 0.000 nan 8.270 nan 0.000 0.535