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 3gy1_1_B DATA FIRST_RESID 2 DATA SEQUENCE SLEPTIITDV LCYITKPDRH NLVVVKVETN KGIYGLGCAT FQQRPKAVSL DATA SEQUENCE VVSEYLKPIL IGRDANNIED LWQMMMVNSY WRNGPILNNA ISGVDMALWD DATA SEQUENCE IKGKLANMPL YQLFGGKSRD AIAAYTHAVA DNLEDLYTEI DEIRKKGYQH DATA SEQUENCE IRCQLGFXXX XXXXXXXXXX XXQGSYFDQD EYMRTTVSMF SSLREKYGYK DATA SEQUENCE FHILHDVHER LFPNQAVQFA KDVEKYKPYF IEDILPPDQN EWLGQIRSQT DATA SEQUENCE STPLATGELF NNPMEWKSLI ANRQVDFIRC HVSQIGGITP ALKLGSLCAA DATA SEQUENCE FGVRIAWHTP SDITPIGVAV NIHLNINLHN AAIQENIEIN DNTRCVFSGI DATA SEQUENCE PEAKNGFFYP IESPGIGVDI DENEIIKYPV EYRPHEWTQS RIPDGTIVTE DATA SEQUENCE GHH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.595 174.600 -0.008 0.000 1.055 2 S CA 0.000 58.196 58.200 -0.006 0.000 1.107 2 S CB 0.000 63.197 63.200 -0.005 0.000 0.593 3 L N 4.253 125.470 121.223 -0.011 0.000 2.601 3 L HA 0.277 4.617 4.340 0.001 0.000 0.277 3 L C 0.179 177.041 176.870 -0.013 0.000 1.219 3 L CA 0.956 55.787 54.840 -0.014 0.000 0.915 3 L CB 0.358 42.405 42.059 -0.019 0.000 1.160 3 L HN 0.169 nan 8.230 nan 0.000 0.494 4 E N 6.151 126.344 120.200 -0.012 0.000 2.318 4 E HA 0.348 4.698 4.350 0.001 0.000 0.265 4 E C -2.261 174.332 176.600 -0.013 0.000 1.069 4 E CA -2.004 54.390 56.400 -0.010 0.000 0.893 4 E CB 0.218 29.913 29.700 -0.007 0.000 1.076 4 E HN 0.481 nan 8.360 nan 0.000 0.414 5 P HA -0.029 nan 4.420 nan 0.000 0.265 5 P C -0.717 176.576 177.300 -0.011 0.000 1.187 5 P CA 0.595 63.688 63.100 -0.012 0.000 0.766 5 P CB 0.304 31.999 31.700 -0.008 0.000 0.820 6 T N 4.620 119.165 114.554 -0.015 0.000 2.874 6 T HA 0.368 4.719 4.350 0.001 0.000 0.321 6 T C 0.173 174.870 174.700 -0.005 0.000 1.075 6 T CA -0.400 61.694 62.100 -0.010 0.000 0.966 6 T CB -0.005 68.852 68.868 -0.018 0.000 1.001 6 T HN 0.137 nan 8.240 nan 0.000 0.476 7 I N 4.083 124.654 120.570 0.002 0.000 2.352 7 I HA 0.296 4.466 4.170 0.001 0.000 0.290 7 I C 0.723 176.847 176.117 0.011 0.000 1.036 7 I CA -0.946 60.357 61.300 0.005 0.000 1.336 7 I CB 0.571 38.574 38.000 0.005 0.000 1.407 7 I HN 0.573 nan 8.210 nan 0.000 0.497 8 I N 6.518 127.095 120.570 0.012 0.000 2.587 8 I HA -0.045 4.125 4.170 0.001 0.000 0.284 8 I C 1.465 177.591 176.117 0.016 0.000 1.134 8 I CA 0.318 61.629 61.300 0.018 0.000 1.410 8 I CB 0.649 38.660 38.000 0.018 0.000 1.392 8 I HN 0.703 nan 8.210 nan 0.000 0.545 9 T N 0.097 114.663 114.554 0.020 0.000 3.000 9 T HA 0.195 4.545 4.350 0.001 0.000 0.248 9 T C 0.278 174.983 174.700 0.009 0.000 1.034 9 T CA -0.085 62.024 62.100 0.014 0.000 1.060 9 T CB 0.466 69.344 68.868 0.018 0.000 0.983 9 T HN 0.531 nan 8.240 nan 0.000 0.482 10 D N -0.358 120.049 120.400 0.012 0.000 2.648 10 D HA 0.515 5.155 4.640 0.001 0.000 0.244 10 D C -1.928 174.375 176.300 0.004 0.000 1.244 10 D CA -0.464 53.536 54.000 -0.000 0.000 0.772 10 D CB 2.570 43.364 40.800 -0.011 0.000 1.379 10 D HN 0.014 nan 8.370 nan 0.000 0.428 11 V N 2.343 122.251 119.914 -0.010 0.000 2.569 11 V HA 0.509 4.630 4.120 0.001 0.000 0.301 11 V C -0.290 175.776 176.094 -0.046 0.000 1.044 11 V CA -0.654 61.642 62.300 -0.006 0.000 0.874 11 V CB 1.605 33.433 31.823 0.008 0.000 1.002 11 V HN 0.402 nan 8.190 nan 0.000 0.424 12 L N 3.616 124.798 121.223 -0.068 0.000 2.342 12 L HA 0.732 5.073 4.340 0.001 0.000 0.271 12 L C -0.579 176.184 176.870 -0.177 0.000 1.008 12 L CA -0.464 54.266 54.840 -0.182 0.000 0.818 12 L CB 2.085 43.975 42.059 -0.283 0.000 1.296 12 L HN 0.707 nan 8.230 nan 0.000 0.427 13 C N 1.820 120.959 119.300 -0.268 0.000 2.482 13 C HA 0.634 5.094 4.460 0.001 0.000 0.317 13 C C -0.899 173.928 174.990 -0.271 0.000 1.197 13 C CA -0.468 58.455 59.018 -0.158 0.000 1.432 13 C CB 0.667 28.380 27.740 -0.045 0.000 2.062 13 C HN 0.625 nan 8.230 nan 0.000 0.471 14 Y N 5.306 125.636 120.300 0.051 0.000 2.352 14 Y HA 0.656 5.206 4.550 0.001 0.000 0.339 14 Y C 0.466 176.415 175.900 0.082 0.000 0.992 14 Y CA -0.680 57.450 58.100 0.051 0.000 1.100 14 Y CB 1.072 39.553 38.460 0.035 0.000 1.192 14 Y HN 0.495 nan 8.280 nan 0.000 0.458 15 I N 2.570 123.281 120.570 0.235 0.000 2.353 15 I HA 0.453 4.623 4.170 0.001 0.000 0.293 15 I C 0.066 176.308 176.117 0.208 0.000 0.992 15 I CA -0.316 61.104 61.300 0.200 0.000 1.268 15 I CB 1.689 39.779 38.000 0.149 0.000 1.387 15 I HN 0.558 nan 8.210 nan 0.000 0.478 16 T N 5.396 120.077 114.554 0.211 0.000 2.933 16 T HA 0.348 4.699 4.350 0.001 0.000 0.305 16 T C -0.920 173.903 174.700 0.205 0.000 1.092 16 T CA -0.738 61.481 62.100 0.199 0.000 1.008 16 T CB 1.305 70.267 68.868 0.157 0.000 1.102 16 T HN 0.679 nan 8.240 nan 0.000 0.469 17 K N 5.099 125.618 120.400 0.199 0.000 2.842 17 K HA 0.376 4.697 4.320 0.001 0.000 0.176 17 K C -1.970 174.708 176.600 0.131 0.000 1.080 17 K CA -1.941 54.444 56.287 0.163 0.000 0.954 17 K CB 1.058 33.646 32.500 0.147 0.000 1.203 17 K HN 0.335 nan 8.250 nan 0.000 0.611 18 P HA -0.023 nan 4.420 nan 0.000 0.225 18 P C -0.090 177.122 177.300 -0.147 0.000 1.156 18 P CA 0.910 63.833 63.100 -0.296 0.000 0.787 18 P CB 0.545 31.985 31.700 -0.434 0.000 0.802 19 D N -1.699 118.679 120.400 -0.036 0.000 3.322 19 D HA 0.155 4.796 4.640 0.001 0.000 0.154 19 D C 1.317 177.585 176.300 -0.053 0.000 1.217 19 D CA -0.230 53.750 54.000 -0.034 0.000 1.523 19 D CB 0.037 40.824 40.800 -0.020 0.000 1.353 19 D HN -0.385 nan 8.370 nan 0.000 0.208 20 R N -0.284 120.147 120.500 -0.115 0.000 2.300 20 R HA 0.223 4.564 4.340 0.001 0.000 0.199 20 R C -0.114 175.847 176.300 -0.565 0.000 0.920 20 R CA 0.382 56.282 56.100 -0.334 0.000 1.046 20 R CB -0.152 29.873 30.300 -0.459 0.000 0.984 20 R HN 0.439 nan 8.270 nan 0.000 0.493 21 H N 0.401 119.515 119.070 0.072 0.000 2.771 21 H HA 0.256 4.812 4.556 0.001 0.000 0.361 21 H C -0.455 174.957 175.328 0.140 0.000 1.108 21 H CA -0.944 55.177 56.048 0.122 0.000 1.201 21 H CB 1.459 31.288 29.762 0.111 0.000 1.681 21 H HN -0.122 nan 8.280 nan 0.000 0.534 22 N N 3.227 122.096 118.700 0.282 0.000 2.414 22 N HA 0.023 4.764 4.740 0.001 0.000 0.268 22 N C -0.036 175.614 175.510 0.233 0.000 1.286 22 N CA 0.358 53.553 53.050 0.242 0.000 0.896 22 N CB 0.800 39.428 38.487 0.236 0.000 1.093 22 N HN 0.348 nan 8.380 nan 0.000 0.480 23 L N 1.540 122.897 121.223 0.223 0.000 2.334 23 L HA 0.591 4.931 4.340 0.001 0.000 0.272 23 L C 0.010 177.014 176.870 0.224 0.000 1.020 23 L CA -1.115 53.856 54.840 0.219 0.000 0.812 23 L CB 1.596 43.806 42.059 0.250 0.000 1.264 23 L HN 0.054 nan 8.230 nan 0.000 0.439 24 V N 2.597 122.640 119.914 0.215 0.000 2.483 24 V HA 0.427 4.548 4.120 0.001 0.000 0.297 24 V C -0.235 175.997 176.094 0.230 0.000 1.027 24 V CA -0.599 61.827 62.300 0.209 0.000 0.855 24 V CB 2.088 34.017 31.823 0.177 0.000 0.995 24 V HN 0.431 nan 8.190 nan 0.000 0.424 25 V N 5.419 125.492 119.914 0.264 0.000 2.459 25 V HA 0.560 4.680 4.120 0.001 0.000 0.295 25 V C -0.201 176.035 176.094 0.236 0.000 1.029 25 V CA -0.618 61.853 62.300 0.284 0.000 0.874 25 V CB 2.165 34.195 31.823 0.345 0.000 0.985 25 V HN 0.608 nan 8.190 nan 0.000 0.438 26 V N 4.586 124.620 119.914 0.200 0.000 2.513 26 V HA 0.506 4.626 4.120 0.001 0.000 0.299 26 V C -0.085 176.109 176.094 0.165 0.000 1.035 26 V CA -0.796 61.593 62.300 0.148 0.000 0.889 26 V CB 1.838 33.739 31.823 0.130 0.000 0.988 26 V HN 0.846 nan 8.190 nan 0.000 0.440 27 K N 3.530 124.006 120.400 0.127 0.000 2.323 27 K HA 0.707 5.028 4.320 0.001 0.000 0.259 27 K C -1.641 175.016 176.600 0.096 0.000 0.947 27 K CA -0.482 55.885 56.287 0.132 0.000 0.819 27 K CB 1.952 34.509 32.500 0.096 0.000 1.109 27 K HN 0.479 nan 8.250 nan 0.000 0.429 28 V N 4.329 124.323 119.914 0.134 0.000 2.384 28 V HA 0.268 4.388 4.120 0.001 0.000 0.287 28 V C -0.424 175.749 176.094 0.133 0.000 1.020 28 V CA -0.734 61.629 62.300 0.105 0.000 0.850 28 V CB 1.367 33.248 31.823 0.098 0.000 0.987 28 V HN 0.828 nan 8.190 nan 0.000 0.436 29 E N 2.482 122.737 120.200 0.092 0.000 2.242 29 E HA 0.658 5.008 4.350 0.001 0.000 0.275 29 E C -0.147 176.499 176.600 0.077 0.000 1.002 29 E CA -0.445 56.017 56.400 0.104 0.000 0.841 29 E CB 2.122 31.856 29.700 0.056 0.000 1.109 29 E HN 0.830 nan 8.360 nan 0.000 0.394 30 T N -1.832 112.770 114.554 0.081 0.000 2.907 30 T HA 0.171 4.522 4.350 0.001 0.000 0.290 30 T C 0.686 175.412 174.700 0.042 0.000 1.066 30 T CA -0.777 61.353 62.100 0.050 0.000 1.012 30 T CB 0.960 69.853 68.868 0.042 0.000 1.184 30 T HN 0.643 nan 8.240 nan 0.000 0.522 31 N N 0.015 118.731 118.700 0.028 0.000 2.453 31 N HA -0.080 4.661 4.740 0.001 0.000 0.183 31 N C 1.263 176.787 175.510 0.023 0.000 1.041 31 N CA 0.233 53.296 53.050 0.022 0.000 0.900 31 N CB -0.248 38.247 38.487 0.014 0.000 0.961 31 N HN 0.557 nan 8.380 nan 0.000 0.443 32 K N -0.513 119.901 120.400 0.024 0.000 2.444 32 K HA 0.137 4.458 4.320 0.001 0.000 0.193 32 K C 1.173 177.793 176.600 0.033 0.000 1.024 32 K CA 0.427 56.727 56.287 0.021 0.000 1.077 32 K CB 0.268 32.775 32.500 0.011 0.000 0.833 32 K HN 0.436 nan 8.250 nan 0.000 0.517 33 G N 1.960 110.791 108.800 0.052 0.000 2.498 33 G HA2 -0.314 3.646 3.960 0.001 0.000 0.229 33 G HA3 -0.314 3.646 3.960 0.001 0.000 0.229 33 G C 0.421 175.395 174.900 0.123 0.000 1.156 33 G CA -0.029 45.120 45.100 0.080 0.000 0.680 33 G HN 0.255 nan 8.290 nan 0.000 0.512 34 I N 2.109 122.720 120.570 0.067 0.000 2.845 34 I HA 0.292 4.463 4.170 0.001 0.000 0.296 34 I C 0.909 177.087 176.117 0.100 0.000 1.216 34 I CA 0.440 61.752 61.300 0.019 0.000 1.438 34 I CB 0.058 38.043 38.000 -0.025 0.000 1.342 34 I HN 0.468 nan 8.210 nan 0.000 0.577 35 Y N 4.152 124.471 120.300 0.031 0.000 2.602 35 Y HA 0.884 5.435 4.550 0.001 0.000 0.342 35 Y C -0.082 175.847 175.900 0.049 0.000 1.029 35 Y CA -1.220 56.904 58.100 0.041 0.000 1.080 35 Y CB 1.259 39.749 38.460 0.050 0.000 1.284 35 Y HN 0.490 nan 8.280 nan 0.000 0.485 36 G N 1.377 110.339 108.800 0.270 0.000 2.533 36 G HA2 0.685 4.646 3.960 0.001 0.000 0.304 36 G HA3 0.685 4.646 3.960 0.001 0.000 0.304 36 G C -2.035 173.031 174.900 0.278 0.000 1.263 36 G CA -1.232 43.983 45.100 0.191 0.000 0.964 36 G HN 0.752 nan 8.290 nan 0.000 0.479 37 L N 0.093 121.459 121.223 0.238 0.000 2.370 37 L HA 0.875 5.216 4.340 0.001 0.000 0.266 37 L C 0.481 177.472 176.870 0.201 0.000 1.002 37 L CA -0.808 54.178 54.840 0.244 0.000 0.818 37 L CB 2.545 44.770 42.059 0.277 0.000 1.325 37 L HN 0.796 nan 8.230 nan 0.000 0.418 38 G N -0.178 108.740 108.800 0.198 0.000 2.695 38 G HA2 0.490 4.450 3.960 0.001 0.000 0.290 38 G HA3 0.490 4.450 3.960 0.001 0.000 0.290 38 G C -2.103 172.899 174.900 0.170 0.000 1.410 38 G CA -0.455 44.748 45.100 0.172 0.000 0.844 38 G HN 0.625 nan 8.290 nan 0.000 0.478 39 C N 0.634 120.016 119.300 0.137 0.000 2.329 39 C HA 0.775 5.235 4.460 0.001 0.000 0.329 39 C C 1.040 176.115 174.990 0.142 0.000 1.275 39 C CA 0.303 59.400 59.018 0.131 0.000 1.726 39 C CB 0.188 27.973 27.740 0.075 0.000 2.291 39 C HN 1.144 nan 8.230 nan 0.000 0.514 40 A N 4.309 127.225 122.820 0.160 0.000 2.643 40 A HA 0.364 4.684 4.320 0.001 0.000 0.295 40 A C 0.495 178.189 177.584 0.184 0.000 1.065 40 A CA -0.056 52.080 52.037 0.164 0.000 0.986 40 A CB -0.160 18.933 19.000 0.155 0.000 1.212 40 A HN 0.801 nan 8.150 nan 0.000 0.516 41 T N 1.415 116.080 114.554 0.186 0.000 2.752 41 T HA 0.338 4.689 4.350 0.001 0.000 0.295 41 T C -0.932 173.895 174.700 0.211 0.000 0.923 41 T CA 0.606 62.821 62.100 0.191 0.000 1.112 41 T CB -0.136 68.830 68.868 0.164 0.000 0.884 41 T HN 0.298 nan 8.240 nan 0.000 0.525 42 F N 5.259 125.214 119.950 0.008 0.000 2.691 42 F HA 0.274 4.801 4.527 0.001 0.000 0.371 42 F C 1.180 176.943 175.800 -0.061 0.000 1.159 42 F CA -2.286 55.675 58.000 -0.066 0.000 1.174 42 F CB 0.762 39.729 39.000 -0.055 0.000 1.419 42 F HN 0.618 nan 8.300 nan 0.000 0.514 43 Q N 1.442 121.331 119.800 0.149 0.000 2.291 43 Q HA -0.179 4.162 4.340 0.001 0.000 0.205 43 Q C 0.486 176.401 176.000 -0.142 0.000 0.970 43 Q CA 1.609 57.455 55.803 0.070 0.000 0.876 43 Q CB -0.067 28.787 28.738 0.192 0.000 0.935 43 Q HN 0.603 nan 8.270 nan 0.000 0.455 44 Q N 0.045 119.501 119.800 -0.573 0.000 2.331 44 Q HA 0.124 4.464 4.340 0.001 0.000 0.203 44 Q C 0.321 175.869 176.000 -0.754 0.000 0.944 44 Q CA 0.653 55.819 55.803 -1.062 0.000 0.892 44 Q CB 0.710 28.720 28.738 -1.214 0.000 0.983 44 Q HN 0.164 nan 8.270 nan 0.000 0.482 45 R N 0.152 120.056 120.500 -0.993 0.000 2.718 45 R HA 0.192 4.532 4.340 0.001 0.000 0.307 45 R C -2.254 173.827 176.300 -0.366 0.000 1.244 45 R CA -1.041 54.643 56.100 -0.693 0.000 1.348 45 R CB 0.651 30.370 30.300 -0.969 0.000 1.304 45 R HN 0.154 nan 8.270 nan 0.000 0.663 46 P HA -0.083 nan 4.420 nan 0.000 0.220 46 P C 0.690 177.998 177.300 0.014 0.000 1.152 46 P CA 0.866 63.960 63.100 -0.009 0.000 0.812 46 P CB 0.465 32.210 31.700 0.074 0.000 0.792 47 K N 0.129 120.527 120.400 -0.004 0.000 2.148 47 K HA 0.005 4.326 4.320 0.001 0.000 0.204 47 K C 2.334 178.928 176.600 -0.010 0.000 1.050 47 K CA 1.276 57.552 56.287 -0.018 0.000 0.942 47 K CB -0.445 32.008 32.500 -0.080 0.000 0.724 47 K HN 0.039 nan 8.250 nan 0.000 0.446 48 A N 1.066 123.874 122.820 -0.020 0.000 1.897 48 A HA -0.077 4.244 4.320 0.001 0.000 0.215 48 A C 2.366 179.984 177.584 0.057 0.000 1.181 48 A CA 1.013 53.057 52.037 0.013 0.000 0.620 48 A CB -0.549 18.448 19.000 -0.005 0.000 0.821 48 A HN 0.040 nan 8.150 nan 0.000 0.443 49 V N -0.333 119.620 119.914 0.066 0.000 2.287 49 V HA -0.243 3.878 4.120 0.001 0.000 0.248 49 V C 2.839 178.988 176.094 0.091 0.000 1.053 49 V CA 2.419 64.786 62.300 0.112 0.000 1.027 49 V CB -0.787 31.127 31.823 0.151 0.000 0.646 49 V HN 0.656 nan 8.190 nan 0.000 0.447 50 S N -0.616 115.124 115.700 0.068 0.000 2.368 50 S HA -0.194 4.277 4.470 0.001 0.000 0.225 50 S C 2.001 176.623 174.600 0.037 0.000 1.030 50 S CA 2.034 60.263 58.200 0.048 0.000 0.999 50 S CB -0.382 62.838 63.200 0.033 0.000 0.844 50 S HN 0.514 nan 8.310 nan 0.000 0.459 51 L N 1.195 122.443 121.223 0.042 0.000 2.046 51 L HA -0.061 4.279 4.340 0.001 0.000 0.208 51 L C 2.248 179.182 176.870 0.107 0.000 1.077 51 L CA 1.460 56.327 54.840 0.045 0.000 0.747 51 L CB -0.390 41.698 42.059 0.050 0.000 0.896 51 L HN 0.211 nan 8.230 nan 0.000 0.432 52 V N -0.622 119.393 119.914 0.168 0.000 2.287 52 V HA -0.305 3.815 4.120 0.001 0.000 0.248 52 V C 2.474 178.674 176.094 0.177 0.000 1.053 52 V CA 1.820 64.272 62.300 0.253 0.000 1.027 52 V CB -0.400 31.524 31.823 0.169 0.000 0.646 52 V HN 0.345 nan 8.190 nan 0.000 0.447 53 V N 0.906 120.882 119.914 0.104 0.000 2.255 53 V HA -0.252 3.868 4.120 0.001 0.000 0.247 53 V C 2.675 178.788 176.094 0.032 0.000 1.051 53 V CA 2.549 64.890 62.300 0.069 0.000 1.018 53 V CB -0.846 31.008 31.823 0.052 0.000 0.641 53 V HN 0.775 nan 8.190 nan 0.000 0.445 54 S N -0.715 114.984 115.700 -0.002 0.000 2.395 54 S HA -0.092 4.379 4.470 0.001 0.000 0.225 54 S C 1.769 176.317 174.600 -0.088 0.000 1.027 54 S CA 0.892 59.063 58.200 -0.048 0.000 0.965 54 S CB -0.244 62.917 63.200 -0.065 0.000 0.812 54 S HN 0.602 nan 8.310 nan 0.000 0.482 55 E N -0.021 120.094 120.200 -0.141 0.000 2.250 55 E HA 0.125 4.476 4.350 0.001 0.000 0.192 55 E C 0.984 177.296 176.600 -0.479 0.000 0.986 55 E CA 0.777 56.959 56.400 -0.364 0.000 0.849 55 E CB -0.070 29.292 29.700 -0.563 0.000 0.797 55 E HN 0.746 nan 8.360 nan 0.000 0.482 56 Y N -0.678 119.624 120.300 0.003 0.000 2.701 56 Y HA 0.205 4.755 4.550 0.001 0.000 0.275 56 Y C 2.148 178.051 175.900 0.004 0.000 1.133 56 Y CA -0.033 58.072 58.100 0.007 0.000 1.241 56 Y CB 0.016 38.484 38.460 0.014 0.000 1.389 56 Y HN -0.155 nan 8.280 nan 0.000 0.486 57 L N 0.404 121.719 121.223 0.153 0.000 2.095 57 L HA -0.114 4.227 4.340 0.001 0.000 0.204 57 L C 2.400 179.300 176.870 0.049 0.000 1.080 57 L CA 1.375 56.267 54.840 0.087 0.000 0.759 57 L CB -0.349 41.753 42.059 0.073 0.000 0.914 57 L HN 0.139 nan 8.230 nan 0.000 0.439 58 K N 0.736 121.153 120.400 0.029 0.000 2.009 58 K HA -0.171 4.150 4.320 0.001 0.000 0.210 58 K C -0.562 176.040 176.600 0.004 0.000 1.049 58 K CA 1.725 58.016 56.287 0.007 0.000 0.929 58 K CB -0.816 31.674 32.500 -0.017 0.000 0.714 58 K HN 0.168 nan 8.250 nan 0.000 0.440 59 P HA -0.136 nan 4.420 nan 0.000 0.220 59 P C 1.492 178.800 177.300 0.013 0.000 1.148 59 P CA 1.305 64.404 63.100 -0.002 0.000 0.803 59 P CB -0.357 31.335 31.700 -0.012 0.000 0.782 60 I N -4.905 115.681 120.570 0.027 0.000 3.251 60 I HA 0.027 4.197 4.170 0.001 0.000 0.277 60 I C 1.816 177.945 176.117 0.020 0.000 1.268 60 I CA 0.752 62.068 61.300 0.027 0.000 1.449 60 I CB -0.635 37.386 38.000 0.036 0.000 1.083 60 I HN -0.193 nan 8.210 nan 0.000 0.464 61 L N 0.689 121.924 121.223 0.020 0.000 2.357 61 L HA 0.234 4.574 4.340 0.001 0.000 0.211 61 L C 0.929 177.807 176.870 0.014 0.000 1.075 61 L CA -0.093 54.759 54.840 0.019 0.000 0.830 61 L CB 0.099 42.173 42.059 0.024 0.000 0.996 61 L HN 0.108 nan 8.230 nan 0.000 0.467 62 I N 1.227 121.803 120.570 0.010 0.000 2.683 62 I HA 0.054 4.224 4.170 0.001 0.000 0.286 62 I C 1.437 177.557 176.117 0.006 0.000 1.175 62 I CA 1.209 62.513 61.300 0.007 0.000 1.429 62 I CB -0.131 37.870 38.000 0.001 0.000 1.371 62 I HN 0.419 nan 8.210 nan 0.000 0.569 63 G N 6.025 114.829 108.800 0.006 0.000 2.234 63 G HA2 -0.199 3.761 3.960 0.001 0.000 0.235 63 G HA3 -0.199 3.761 3.960 0.001 0.000 0.235 63 G C 0.517 175.420 174.900 0.005 0.000 0.997 63 G CA -0.495 44.608 45.100 0.005 0.000 0.623 63 G HN 0.465 nan 8.290 nan 0.000 0.514 64 R N 1.050 121.554 120.500 0.006 0.000 2.577 64 R HA 0.506 4.846 4.340 0.001 0.000 0.269 64 R C -0.525 175.775 176.300 0.001 0.000 1.084 64 R CA -1.043 55.060 56.100 0.005 0.000 1.163 64 R CB 0.221 30.526 30.300 0.008 0.000 1.100 64 R HN 0.259 nan 8.270 nan 0.000 0.547 65 D N 0.788 121.186 120.400 -0.004 0.000 2.339 65 D HA 0.192 4.832 4.640 0.001 0.000 0.241 65 D C 0.620 176.908 176.300 -0.020 0.000 1.183 65 D CA -0.176 53.817 54.000 -0.011 0.000 0.859 65 D CB 1.189 41.981 40.800 -0.013 0.000 1.067 65 D HN 0.498 nan 8.370 nan 0.000 0.484 66 A N 4.265 127.071 122.820 -0.023 0.000 2.125 66 A HA -0.186 4.134 4.320 0.001 0.000 0.219 66 A C 1.780 179.316 177.584 -0.081 0.000 1.156 66 A CA 0.997 53.011 52.037 -0.039 0.000 0.671 66 A CB -0.544 18.441 19.000 -0.025 0.000 0.794 66 A HN 0.764 nan 8.150 nan 0.000 0.459 67 N N 0.529 119.185 118.700 -0.073 0.000 2.272 67 N HA -0.102 4.638 4.740 0.001 0.000 0.185 67 N C -0.201 175.232 175.510 -0.128 0.000 1.014 67 N CA 0.789 53.777 53.050 -0.103 0.000 0.870 67 N CB -0.099 38.346 38.487 -0.069 0.000 0.975 67 N HN 0.350 nan 8.380 nan 0.000 0.433 68 N N 1.379 120.025 118.700 -0.089 0.000 3.322 68 N HA 0.164 4.905 4.740 0.001 0.000 0.290 68 N C 0.709 176.175 175.510 -0.073 0.000 1.297 68 N CA -0.021 52.985 53.050 -0.073 0.000 1.167 68 N CB 0.297 38.766 38.487 -0.030 0.000 1.434 68 N HN 0.280 nan 8.380 nan 0.000 0.526 69 I N -0.262 120.206 120.570 -0.169 0.000 2.194 69 I HA -0.318 3.853 4.170 0.001 0.000 0.246 69 I C 2.313 178.434 176.117 0.008 0.000 1.093 69 I CA 1.271 62.472 61.300 -0.165 0.000 1.355 69 I CB 0.050 37.746 38.000 -0.507 0.000 1.046 69 I HN 0.267 nan 8.210 nan 0.000 0.413 70 E N 1.533 121.736 120.200 0.006 0.000 2.031 70 E HA -0.288 4.062 4.350 0.001 0.000 0.193 70 E C 1.713 178.410 176.600 0.161 0.000 0.994 70 E CA 1.983 58.445 56.400 0.104 0.000 0.800 70 E CB -0.197 29.542 29.700 0.066 0.000 0.752 70 E HN 0.417 nan 8.360 nan 0.000 0.447 71 D N -0.798 119.658 120.400 0.094 0.000 2.117 71 D HA -0.121 4.519 4.640 0.001 0.000 0.197 71 D C 1.928 178.289 176.300 0.102 0.000 0.987 71 D CA 1.146 55.200 54.000 0.091 0.000 0.829 71 D CB -0.083 40.746 40.800 0.049 0.000 0.961 71 D HN 0.244 nan 8.370 nan 0.000 0.460 72 L N -0.854 120.425 121.223 0.094 0.000 2.083 72 L HA -0.087 4.253 4.340 0.001 0.000 0.209 72 L C 2.103 179.048 176.870 0.125 0.000 1.083 72 L CA 0.863 55.754 54.840 0.085 0.000 0.752 72 L CB -0.439 41.657 42.059 0.062 0.000 0.899 72 L HN 0.301 nan 8.230 nan 0.000 0.433 73 W N 0.656 121.974 121.300 0.029 0.000 2.379 73 W HA -0.177 4.484 4.660 0.001 0.000 0.307 73 W C 2.729 179.279 176.519 0.051 0.000 1.200 73 W CA 1.099 58.476 57.345 0.054 0.000 1.297 73 W CB 0.018 29.526 29.460 0.080 0.000 1.140 73 W HN 0.049 nan 8.180 nan 0.000 0.507 74 Q N 0.017 119.991 119.800 0.290 0.000 2.084 74 Q HA -0.263 4.077 4.340 0.001 0.000 0.202 74 Q C 2.251 178.229 176.000 -0.037 0.000 0.978 74 Q CA 2.032 57.907 55.803 0.121 0.000 0.844 74 Q CB -1.093 27.759 28.738 0.190 0.000 0.898 74 Q HN 0.501 nan 8.270 nan 0.000 0.426 75 M N -0.216 119.382 119.600 -0.004 0.000 2.080 75 M HA -0.191 4.289 4.480 0.001 0.000 0.260 75 M C 2.107 178.361 176.300 -0.078 0.000 1.068 75 M CA 1.493 56.779 55.300 -0.024 0.000 1.109 75 M CB -0.001 32.600 32.600 0.003 0.000 1.342 75 M HN 0.182 nan 8.290 nan 0.000 0.405 76 M N -0.642 118.882 119.600 -0.126 0.000 2.132 76 M HA -0.202 4.278 4.480 0.001 0.000 0.263 76 M C 2.136 178.298 176.300 -0.229 0.000 1.065 76 M CA 1.158 56.366 55.300 -0.154 0.000 1.122 76 M CB -0.335 32.169 32.600 -0.159 0.000 1.365 76 M HN 0.322 nan 8.290 nan 0.000 0.411 77 M N 0.190 119.547 119.600 -0.405 0.000 2.149 77 M HA -0.122 4.358 4.480 0.001 0.000 0.261 77 M C 2.246 178.410 176.300 -0.227 0.000 1.064 77 M CA 1.561 56.599 55.300 -0.438 0.000 1.102 77 M CB -1.171 30.971 32.600 -0.763 0.000 1.369 77 M HN 0.342 nan 8.290 nan 0.000 0.408 78 V N -2.808 117.013 119.914 -0.155 0.000 3.052 78 V HA -0.005 4.115 4.120 0.001 0.000 0.254 78 V C 1.951 178.020 176.094 -0.040 0.000 1.100 78 V CA 1.251 63.504 62.300 -0.079 0.000 1.112 78 V CB -1.029 30.771 31.823 -0.038 0.000 0.738 78 V HN 0.430 nan 8.190 nan 0.000 0.469 79 N N 2.496 121.165 118.700 -0.050 0.000 2.091 79 N HA -0.225 4.516 4.740 0.001 0.000 0.193 79 N C 1.759 177.273 175.510 0.007 0.000 1.021 79 N CA 2.347 55.387 53.050 -0.017 0.000 0.862 79 N CB -0.100 38.376 38.487 -0.018 0.000 1.018 79 N HN 0.760 nan 8.380 nan 0.000 0.429 80 S N -1.099 114.601 115.700 0.001 0.000 2.593 80 S HA -0.002 4.469 4.470 0.001 0.000 0.217 80 S C 0.891 175.574 174.600 0.138 0.000 0.966 80 S CA 0.173 58.397 58.200 0.040 0.000 0.914 80 S CB -0.185 63.018 63.200 0.006 0.000 0.776 80 S HN 0.552 nan 8.310 nan 0.000 0.523 81 Y N 0.933 121.169 120.300 -0.106 0.000 2.765 81 Y HA -0.329 4.222 4.550 0.001 0.000 0.475 81 Y C -0.383 175.372 175.900 -0.240 0.000 1.140 81 Y CA 1.257 59.211 58.100 -0.243 0.000 2.801 81 Y CB -1.612 36.600 38.460 -0.414 0.000 1.100 81 Y HN 0.456 nan 8.280 nan 0.000 0.598 82 W N 5.725 126.842 121.300 -0.306 0.000 2.223 82 W HA 0.398 5.059 4.660 0.000 0.000 0.334 82 W C 1.030 177.435 176.519 -0.190 0.000 1.334 82 W CA 1.077 58.240 57.345 -0.302 0.000 1.246 82 W CB 0.358 29.715 29.460 -0.171 0.000 1.184 82 W HN 0.489 nan 8.180 nan 0.000 0.563 83 R N 1.145 121.660 120.500 0.025 0.000 2.909 83 R HA 0.349 4.690 4.340 0.001 0.000 0.262 83 R C -0.396 175.894 176.300 -0.016 0.000 1.095 83 R CA -1.018 55.066 56.100 -0.025 0.000 0.965 83 R CB 0.216 30.461 30.300 -0.091 0.000 1.300 83 R HN 0.405 nan 8.270 nan 0.000 0.442 84 N N -0.450 118.236 118.700 -0.024 0.000 2.537 84 N HA -0.122 4.618 4.740 0.001 0.000 0.286 84 N C -0.887 174.623 175.510 -0.001 0.000 1.245 84 N CA 1.546 54.595 53.050 -0.002 0.000 0.704 84 N CB -0.853 37.620 38.487 -0.023 0.000 0.910 84 N HN 0.889 nan 8.380 nan 0.000 0.542 85 G N 0.207 109.009 108.800 0.004 0.000 2.645 85 G HA2 0.625 4.585 3.960 0.001 0.000 0.292 85 G HA3 0.625 4.585 3.960 0.001 0.000 0.292 85 G C -2.271 172.613 174.900 -0.026 0.000 1.415 85 G CA -0.723 44.372 45.100 -0.008 0.000 0.785 85 G HN 0.049 nan 8.290 nan 0.000 0.483 86 P HA 0.054 nan 4.420 nan 0.000 0.218 86 P C 1.839 179.091 177.300 -0.080 0.000 1.152 86 P CA 0.715 63.659 63.100 -0.260 0.000 0.826 86 P CB 0.448 31.760 31.700 -0.646 0.000 0.790 87 I N -0.741 119.907 120.570 0.130 0.000 2.193 87 I HA -0.187 3.984 4.170 0.001 0.000 0.240 87 I C 2.620 178.810 176.117 0.121 0.000 1.084 87 I CA 1.134 62.573 61.300 0.231 0.000 1.365 87 I CB -0.747 37.379 38.000 0.209 0.000 1.064 87 I HN -0.191 nan 8.210 nan 0.000 0.410 88 L N 0.527 121.789 121.223 0.066 0.000 2.012 88 L HA -0.254 4.086 4.340 0.001 0.000 0.210 88 L C 2.355 179.245 176.870 0.034 0.000 1.073 88 L CA 1.471 56.331 54.840 0.033 0.000 0.748 88 L CB -0.937 41.120 42.059 -0.002 0.000 0.891 88 L HN 0.316 nan 8.230 nan 0.000 0.431 89 N N 0.167 118.889 118.700 0.035 0.000 2.104 89 N HA -0.189 4.551 4.740 0.001 0.000 0.190 89 N C 1.634 177.199 175.510 0.092 0.000 1.024 89 N CA 1.195 54.284 53.050 0.065 0.000 0.853 89 N CB -0.516 38.021 38.487 0.084 0.000 1.008 89 N HN 0.318 nan 8.380 nan 0.000 0.424 90 N N 0.642 119.392 118.700 0.082 0.000 2.120 90 N HA -0.074 4.667 4.740 0.001 0.000 0.188 90 N C 1.587 177.173 175.510 0.127 0.000 1.024 90 N CA 1.230 54.349 53.050 0.114 0.000 0.852 90 N CB -0.152 38.417 38.487 0.136 0.000 1.003 90 N HN 0.233 nan 8.380 nan 0.000 0.424 91 A N 1.379 124.268 122.820 0.115 0.000 1.908 91 A HA -0.091 4.229 4.320 0.001 0.000 0.218 91 A C 2.262 179.905 177.584 0.099 0.000 1.181 91 A CA 0.988 53.089 52.037 0.107 0.000 0.627 91 A CB -0.573 18.485 19.000 0.097 0.000 0.818 91 A HN 0.220 nan 8.150 nan 0.000 0.445 92 I N -0.755 119.865 120.570 0.082 0.000 2.353 92 I HA -0.170 4.001 4.170 0.001 0.000 0.248 92 I C 2.814 179.027 176.117 0.160 0.000 1.119 92 I CA 1.264 62.608 61.300 0.073 0.000 1.417 92 I CB -0.180 37.806 38.000 -0.024 0.000 1.078 92 I HN 0.448 nan 8.210 nan 0.000 0.421 93 S N 1.084 116.890 115.700 0.177 0.000 2.370 93 S HA -0.159 4.311 4.470 0.001 0.000 0.226 93 S C 2.201 176.908 174.600 0.177 0.000 1.033 93 S CA 1.733 60.053 58.200 0.199 0.000 1.011 93 S CB -0.726 62.571 63.200 0.163 0.000 0.852 93 S HN 0.526 nan 8.310 nan 0.000 0.457 94 G N 0.743 109.636 108.800 0.154 0.000 2.469 94 G HA2 -0.157 3.803 3.960 0.001 0.000 0.219 94 G HA3 -0.157 3.803 3.960 0.001 0.000 0.219 94 G C 1.490 176.483 174.900 0.155 0.000 1.150 94 G CA 1.223 46.414 45.100 0.151 0.000 0.763 94 G HN 0.492 nan 8.290 nan 0.000 0.561 95 V N 0.870 120.873 119.914 0.147 0.000 2.283 95 V HA -0.123 3.997 4.120 0.001 0.000 0.243 95 V C 2.414 178.610 176.094 0.170 0.000 1.039 95 V CA 2.201 64.583 62.300 0.137 0.000 1.016 95 V CB -0.540 31.349 31.823 0.111 0.000 0.650 95 V HN 0.459 nan 8.190 nan 0.000 0.449 96 D N -0.283 120.253 120.400 0.227 0.000 2.133 96 D HA -0.267 4.373 4.640 0.001 0.000 0.192 96 D C 2.176 178.686 176.300 0.351 0.000 1.001 96 D CA 2.132 56.319 54.000 0.310 0.000 0.844 96 D CB -0.128 40.932 40.800 0.435 0.000 0.944 96 D HN 0.349 nan 8.370 nan 0.000 0.447 97 M N -0.218 119.555 119.600 0.287 0.000 2.175 97 M HA -0.085 4.395 4.480 0.001 0.000 0.264 97 M C 2.398 178.849 176.300 0.251 0.000 1.063 97 M CA 1.305 56.769 55.300 0.274 0.000 1.119 97 M CB -0.236 32.466 32.600 0.170 0.000 1.377 97 M HN 0.131 nan 8.290 nan 0.000 0.415 98 A N 0.694 123.633 122.820 0.199 0.000 1.933 98 A HA -0.118 4.203 4.320 0.001 0.000 0.218 98 A C 2.098 179.763 177.584 0.134 0.000 1.175 98 A CA 1.333 53.471 52.037 0.168 0.000 0.628 98 A CB -0.890 18.204 19.000 0.157 0.000 0.814 98 A HN 0.461 nan 8.150 nan 0.000 0.444 99 L N -2.884 118.404 121.223 0.108 0.000 2.141 99 L HA -0.185 4.155 4.340 0.001 0.000 0.209 99 L C 2.538 179.373 176.870 -0.058 0.000 1.094 99 L CA 1.059 55.896 54.840 -0.005 0.000 0.763 99 L CB -0.465 41.551 42.059 -0.071 0.000 0.908 99 L HN 0.606 nan 8.230 nan 0.000 0.437 100 W N 0.517 121.846 121.300 0.048 0.000 2.418 100 W HA -0.187 4.473 4.660 0.001 0.000 0.292 100 W C 2.407 178.909 176.519 -0.029 0.000 1.213 100 W CA 0.939 58.298 57.345 0.024 0.000 1.283 100 W CB -0.144 29.352 29.460 0.060 0.000 1.119 100 W HN 0.180 nan 8.180 nan 0.000 0.542 101 D N 0.479 121.006 120.400 0.211 0.000 2.104 101 D HA -0.198 4.442 4.640 0.001 0.000 0.194 101 D C 1.886 178.206 176.300 0.033 0.000 0.994 101 D CA 1.609 55.663 54.000 0.090 0.000 0.830 101 D CB -0.368 40.492 40.800 0.099 0.000 0.959 101 D HN 0.094 nan 8.370 nan 0.000 0.452 102 I N 0.190 120.778 120.570 0.030 0.000 2.179 102 I HA -0.255 3.916 4.170 0.001 0.000 0.242 102 I C 2.550 178.650 176.117 -0.028 0.000 1.088 102 I CA 1.106 62.399 61.300 -0.012 0.000 1.357 102 I CB -0.258 37.739 38.000 -0.005 0.000 1.051 102 I HN 0.027 nan 8.210 nan 0.000 0.409 103 K N 0.902 121.282 120.400 -0.034 0.000 2.074 103 K HA -0.207 4.113 4.320 0.001 0.000 0.209 103 K C 2.092 178.682 176.600 -0.015 0.000 1.048 103 K CA 1.815 58.075 56.287 -0.045 0.000 0.926 103 K CB -0.438 31.998 32.500 -0.106 0.000 0.713 103 K HN 0.432 nan 8.250 nan 0.000 0.444 104 G N 0.935 109.735 108.800 -0.001 0.000 2.418 104 G HA2 -0.234 3.726 3.960 0.001 0.000 0.217 104 G HA3 -0.234 3.726 3.960 0.001 0.000 0.217 104 G C 1.269 176.134 174.900 -0.057 0.000 1.158 104 G CA 0.745 45.814 45.100 -0.051 0.000 0.771 104 G HN 0.285 nan 8.290 nan 0.000 0.545 105 K N -0.111 120.256 120.400 -0.054 0.000 2.026 105 K HA 0.038 4.359 4.320 0.001 0.000 0.208 105 K C 2.506 179.076 176.600 -0.051 0.000 1.048 105 K CA 0.909 57.159 56.287 -0.061 0.000 0.929 105 K CB -0.332 32.118 32.500 -0.083 0.000 0.713 105 K HN 0.262 nan 8.250 nan 0.000 0.439 106 L N 0.329 121.526 121.223 -0.045 0.000 2.083 106 L HA -0.161 4.179 4.340 0.001 0.000 0.209 106 L C 2.368 179.218 176.870 -0.034 0.000 1.083 106 L CA 1.071 55.889 54.840 -0.037 0.000 0.752 106 L CB -0.438 41.599 42.059 -0.036 0.000 0.899 106 L HN 0.198 nan 8.230 nan 0.000 0.433 107 A N -0.758 122.040 122.820 -0.037 0.000 2.208 107 A HA -0.099 4.221 4.320 0.001 0.000 0.209 107 A C 1.102 178.661 177.584 -0.042 0.000 1.161 107 A CA 0.580 52.596 52.037 -0.036 0.000 0.782 107 A CB -0.464 18.515 19.000 -0.036 0.000 0.816 107 A HN 0.582 nan 8.150 nan 0.000 0.477 108 N N -0.875 117.799 118.700 -0.043 0.000 2.727 108 N HA -0.171 4.569 4.740 0.001 0.000 0.249 108 N C -0.219 175.258 175.510 -0.054 0.000 1.048 108 N CA 1.600 54.624 53.050 -0.042 0.000 0.714 108 N CB -1.563 36.906 38.487 -0.031 0.000 0.959 108 N HN 0.727 nan 8.380 nan 0.000 0.544 109 M N -2.520 117.034 119.600 -0.077 0.000 2.433 109 M HA 0.638 5.118 4.480 0.001 0.000 0.290 109 M C -2.822 173.387 176.300 -0.153 0.000 1.173 109 M CA -2.034 53.196 55.300 -0.116 0.000 0.905 109 M CB 2.386 34.898 32.600 -0.147 0.000 1.692 109 M HN -0.247 nan 8.290 nan 0.000 0.462 110 P HA 0.069 nan 4.420 nan 0.000 0.269 110 P C 0.504 177.549 177.300 -0.424 0.000 1.215 110 P CA -0.394 62.606 63.100 -0.166 0.000 0.780 110 P CB 0.680 32.449 31.700 0.115 0.000 0.898 111 L N 2.516 123.305 121.223 -0.723 0.000 2.021 111 L HA -0.224 4.117 4.340 0.001 0.000 0.215 111 L C 2.614 178.810 176.870 -1.123 0.000 1.074 111 L CA 2.150 56.370 54.840 -1.034 0.000 0.760 111 L CB -2.184 39.107 42.059 -1.279 0.000 0.889 111 L HN 0.523 nan 8.230 nan 0.000 0.433 112 Y N -1.682 118.319 120.300 -0.499 0.000 2.333 112 Y HA -0.194 4.357 4.550 0.001 0.000 0.290 112 Y C 2.196 178.006 175.900 -0.152 0.000 1.144 112 Y CA 1.115 59.098 58.100 -0.194 0.000 1.228 112 Y CB -0.755 37.802 38.460 0.160 0.000 0.985 112 Y HN 0.205 nan 8.280 nan 0.000 0.542 113 Q N 0.792 120.033 119.800 -0.933 0.000 2.187 113 Q HA -0.003 4.337 4.340 0.001 0.000 0.199 113 Q C 2.373 178.195 176.000 -0.297 0.000 0.957 113 Q CA 1.092 56.526 55.803 -0.614 0.000 0.857 113 Q CB -0.174 28.227 28.738 -0.562 0.000 0.929 113 Q HN 0.624 nan 8.270 nan 0.000 0.453 114 L N -0.333 120.694 121.223 -0.327 0.000 2.083 114 L HA -0.139 4.201 4.340 0.001 0.000 0.209 114 L C 1.812 178.716 176.870 0.056 0.000 1.083 114 L CA 0.842 55.612 54.840 -0.115 0.000 0.752 114 L CB -0.394 41.623 42.059 -0.069 0.000 0.899 114 L HN 0.126 nan 8.230 nan 0.000 0.433 115 F N -0.033 119.883 119.950 -0.057 0.000 2.699 115 F HA 0.118 4.646 4.527 0.001 0.000 0.298 115 F C 1.812 177.611 175.800 -0.002 0.000 1.154 115 F CA 0.637 58.607 58.000 -0.049 0.000 1.457 115 F CB -0.795 38.163 39.000 -0.070 0.000 1.106 115 F HN 0.193 nan 8.300 nan 0.000 0.585 116 G N -1.202 107.690 108.800 0.154 0.000 2.183 116 G HA2 0.242 4.202 3.960 0.001 0.000 0.168 116 G HA3 0.242 4.202 3.960 0.001 0.000 0.168 116 G C 0.646 175.610 174.900 0.107 0.000 1.008 116 G CA -0.134 45.032 45.100 0.109 0.000 0.677 116 G HN 0.963 nan 8.290 nan 0.000 0.498 117 G N -0.290 108.572 108.800 0.104 0.000 2.681 117 G HA2 -0.035 3.926 3.960 0.001 0.000 0.220 117 G HA3 -0.035 3.926 3.960 0.001 0.000 0.220 117 G C -0.070 175.037 174.900 0.345 0.000 1.353 117 G CA 0.000 45.205 45.100 0.175 0.000 0.872 117 G HN 0.881 nan 8.290 nan 0.000 0.557 118 K N -0.143 120.475 120.400 0.364 0.000 2.326 118 K HA 0.428 4.748 4.320 0.001 0.000 0.275 118 K C 0.839 177.542 176.600 0.172 0.000 1.018 118 K CA 0.327 56.762 56.287 0.248 0.000 0.962 118 K CB 1.033 33.631 32.500 0.162 0.000 0.953 118 K HN 0.344 nan 8.250 nan 0.000 0.475 119 S N 1.850 117.637 115.700 0.145 0.000 2.540 119 S HA 0.032 4.503 4.470 0.001 0.000 0.218 119 S C 0.042 174.697 174.600 0.091 0.000 0.977 119 S CA -0.156 58.130 58.200 0.144 0.000 0.918 119 S CB 0.101 63.401 63.200 0.165 0.000 0.806 119 S HN 0.657 nan 8.310 nan 0.000 0.496 120 R N -0.613 119.918 120.500 0.051 0.000 2.728 120 R HA 0.398 4.739 4.340 0.001 0.000 0.274 120 R C -1.279 175.006 176.300 -0.024 0.000 1.030 120 R CA -0.698 55.409 56.100 0.011 0.000 0.876 120 R CB 0.170 30.469 30.300 -0.001 0.000 1.259 120 R HN -0.230 nan 8.270 nan 0.000 0.468 121 D N -0.166 120.200 120.400 -0.057 0.000 2.249 121 D HA 0.200 4.840 4.640 0.001 0.000 0.205 121 D C 0.177 176.385 176.300 -0.153 0.000 0.962 121 D CA 1.603 55.559 54.000 -0.073 0.000 0.860 121 D CB 0.630 41.382 40.800 -0.081 0.000 0.955 121 D HN 0.588 nan 8.370 nan 0.000 0.505 122 A N -0.225 122.464 122.820 -0.219 0.000 2.586 122 A HA 0.492 4.812 4.320 0.001 0.000 0.291 122 A C -1.800 175.764 177.584 -0.033 0.000 1.062 122 A CA -0.666 51.198 52.037 -0.288 0.000 0.666 122 A CB 0.929 19.448 19.000 -0.801 0.000 1.281 122 A HN -0.009 nan 8.150 nan 0.000 0.421 123 I N 1.195 121.808 120.570 0.072 0.000 2.392 123 I HA 0.675 4.846 4.170 0.001 0.000 0.295 123 I C 0.678 176.920 176.117 0.208 0.000 0.985 123 I CA -0.018 61.373 61.300 0.152 0.000 1.221 123 I CB 1.450 39.511 38.000 0.102 0.000 1.366 123 I HN 1.117 nan 8.210 nan 0.000 0.467 124 A N 6.030 128.889 122.820 0.064 0.000 2.386 124 A HA 0.741 5.062 4.320 0.001 0.000 0.248 124 A C -0.113 177.349 177.584 -0.204 0.000 1.082 124 A CA 0.142 51.953 52.037 -0.376 0.000 0.789 124 A CB 0.026 18.770 19.000 -0.426 0.000 1.025 124 A HN 0.999 nan 8.150 nan 0.000 0.490 125 A N 0.629 123.292 122.820 -0.262 0.000 2.330 125 A HA 0.802 5.122 4.320 0.001 0.000 0.329 125 A C -0.592 177.052 177.584 0.100 0.000 1.135 125 A CA -0.521 51.490 52.037 -0.043 0.000 0.817 125 A CB 0.723 19.678 19.000 -0.075 0.000 1.269 125 A HN 1.563 nan 8.150 nan 0.000 0.469 126 Y N -1.328 118.989 120.300 0.029 0.000 2.602 126 Y HA 0.888 5.438 4.550 0.001 0.000 0.342 126 Y C 0.010 175.853 175.900 -0.095 0.000 1.029 126 Y CA -0.599 57.501 58.100 -0.001 0.000 1.080 126 Y CB 1.386 39.764 38.460 -0.137 0.000 1.284 126 Y HN 0.713 nan 8.280 nan 0.000 0.485 127 T N -0.159 114.295 114.554 -0.168 0.000 2.716 127 T HA 0.393 4.743 4.350 0.001 0.000 0.286 127 T C -1.740 172.936 174.700 -0.039 0.000 1.052 127 T CA -0.749 61.198 62.100 -0.255 0.000 1.024 127 T CB 0.912 69.362 68.868 -0.696 0.000 1.349 127 T HN 1.008 nan 8.240 nan 0.000 0.525 128 H N 0.000 118.984 119.070 -0.144 0.000 2.492 128 H HA 0.821 5.378 4.556 0.001 0.000 0.345 128 H C -1.192 174.079 175.328 -0.095 0.000 1.136 128 H CA -1.124 54.892 56.048 -0.054 0.000 1.202 128 H CB 1.308 31.070 29.762 0.001 0.000 1.524 128 H HN 0.671 nan 8.280 nan 0.000 0.506 129 A N 3.357 126.118 122.820 -0.098 0.000 2.311 129 A HA 0.551 4.872 4.320 0.001 0.000 0.306 129 A C -1.042 176.537 177.584 -0.007 0.000 1.189 129 A CA -0.639 51.318 52.037 -0.134 0.000 0.791 129 A CB 0.747 19.660 19.000 -0.145 0.000 1.172 129 A HN 0.456 nan 8.150 nan 0.000 0.481 130 V N 1.388 121.324 119.914 0.035 0.000 2.588 130 V HA 0.892 5.012 4.120 0.001 0.000 0.304 130 V C 0.218 176.331 176.094 0.032 0.000 1.042 130 V CA 0.036 62.388 62.300 0.086 0.000 0.877 130 V CB 1.386 33.354 31.823 0.242 0.000 0.996 130 V HN 1.472 nan 8.190 nan 0.000 0.425 131 A N 2.872 125.618 122.820 -0.123 0.000 2.609 131 A HA 0.757 5.077 4.320 0.001 0.000 0.291 131 A C -0.375 176.937 177.584 -0.453 0.000 1.096 131 A CA -0.179 51.738 52.037 -0.201 0.000 0.684 131 A CB 1.809 20.730 19.000 -0.130 0.000 1.282 131 A HN 0.843 nan 8.150 nan 0.000 0.412 132 D N -0.693 119.448 120.400 -0.431 0.000 2.368 132 D HA 0.192 4.832 4.640 0.001 0.000 0.218 132 D C -0.099 176.066 176.300 -0.225 0.000 1.112 132 D CA 0.297 54.036 54.000 -0.434 0.000 0.834 132 D CB -0.402 40.130 40.800 -0.446 0.000 0.953 132 D HN 0.587 nan 8.370 nan 0.000 0.505 133 N N -1.508 117.073 118.700 -0.198 0.000 2.484 133 N HA 0.216 4.956 4.740 0.001 0.000 0.269 133 N C 0.314 175.673 175.510 -0.252 0.000 1.237 133 N CA -0.927 52.015 53.050 -0.180 0.000 0.838 133 N CB 1.068 39.476 38.487 -0.131 0.000 1.593 133 N HN -0.183 nan 8.380 nan 0.000 0.485 134 L N 0.268 121.302 121.223 -0.315 0.000 1.997 134 L HA -0.244 4.096 4.340 0.001 0.000 0.216 134 L C 1.867 178.240 176.870 -0.829 0.000 1.074 134 L CA 1.947 56.423 54.840 -0.605 0.000 0.763 134 L CB -0.573 41.141 42.059 -0.575 0.000 0.890 134 L HN 0.726 nan 8.230 nan 0.000 0.434 135 E N -0.083 119.840 120.200 -0.462 0.000 2.058 135 E HA -0.241 4.109 4.350 0.001 0.000 0.194 135 E C 1.766 178.262 176.600 -0.173 0.000 0.997 135 E CA 1.510 57.750 56.400 -0.267 0.000 0.801 135 E CB -0.241 29.404 29.700 -0.093 0.000 0.746 135 E HN 0.501 nan 8.360 nan 0.000 0.450 136 D N 0.637 120.944 120.400 -0.154 0.000 2.178 136 D HA -0.127 4.513 4.640 0.001 0.000 0.201 136 D C 1.939 178.184 176.300 -0.091 0.000 0.980 136 D CA 0.584 54.530 54.000 -0.089 0.000 0.842 136 D CB -0.157 40.603 40.800 -0.067 0.000 0.948 136 D HN 0.083 nan 8.370 nan 0.000 0.472 137 L N -0.072 121.049 121.223 -0.170 0.000 2.109 137 L HA -0.139 4.202 4.340 0.001 0.000 0.207 137 L C 1.860 178.755 176.870 0.042 0.000 1.086 137 L CA 1.405 56.182 54.840 -0.105 0.000 0.760 137 L CB -0.483 41.479 42.059 -0.162 0.000 0.910 137 L HN -0.062 nan 8.230 nan 0.000 0.437 138 Y N -0.379 119.946 120.300 0.042 0.000 2.314 138 Y HA -0.094 4.456 4.550 0.001 0.000 0.293 138 Y C 2.651 178.590 175.900 0.065 0.000 1.129 138 Y CA 1.118 59.293 58.100 0.125 0.000 1.201 138 Y CB -1.680 36.852 38.460 0.119 0.000 0.999 138 Y HN 0.167 nan 8.280 nan 0.000 0.541 139 T N -0.029 114.624 114.554 0.165 0.000 2.684 139 T HA -0.162 4.188 4.350 0.001 0.000 0.267 139 T C 1.783 176.495 174.700 0.021 0.000 1.036 139 T CA 1.587 63.733 62.100 0.078 0.000 1.148 139 T CB -0.088 68.801 68.868 0.035 0.000 0.863 139 T HN 0.218 nan 8.240 nan 0.000 0.436 140 E N 0.868 121.061 120.200 -0.011 0.000 2.038 140 E HA -0.068 4.283 4.350 0.001 0.000 0.195 140 E C 2.258 178.783 176.600 -0.124 0.000 1.000 140 E CA 0.981 57.336 56.400 -0.076 0.000 0.803 140 E CB -0.531 29.116 29.700 -0.089 0.000 0.750 140 E HN 0.512 nan 8.360 nan 0.000 0.448 141 I N 1.492 121.993 120.570 -0.116 0.000 2.226 141 I HA -0.267 3.903 4.170 0.001 0.000 0.245 141 I C 1.841 177.809 176.117 -0.249 0.000 1.100 141 I CA 1.219 62.353 61.300 -0.277 0.000 1.374 141 I CB -0.235 37.568 38.000 -0.328 0.000 1.057 141 I HN -0.026 nan 8.210 nan 0.000 0.413 142 D N 0.510 120.862 120.400 -0.079 0.000 2.144 142 D HA -0.211 4.430 4.640 0.001 0.000 0.199 142 D C 2.027 178.289 176.300 -0.064 0.000 0.984 142 D CA 1.076 55.050 54.000 -0.042 0.000 0.834 142 D CB -0.261 40.570 40.800 0.053 0.000 0.955 142 D HN 0.379 nan 8.370 nan 0.000 0.465 143 E N 0.087 120.249 120.200 -0.062 0.000 2.085 143 E HA -0.143 4.207 4.350 0.001 0.000 0.194 143 E C 2.242 178.795 176.600 -0.077 0.000 0.994 143 E CA 0.578 56.942 56.400 -0.060 0.000 0.801 143 E CB -0.041 29.623 29.700 -0.059 0.000 0.743 143 E HN 0.269 nan 8.360 nan 0.000 0.453 144 I N 0.331 120.818 120.570 -0.139 0.000 2.315 144 I HA -0.250 3.921 4.170 0.001 0.000 0.248 144 I C 2.498 178.581 176.117 -0.057 0.000 1.117 144 I CA 0.917 62.133 61.300 -0.139 0.000 1.404 144 I CB -0.151 37.655 38.000 -0.324 0.000 1.071 144 I HN 0.021 nan 8.210 nan 0.000 0.419 145 R N 0.740 121.142 120.500 -0.163 0.000 2.115 145 R HA -0.121 4.219 4.340 0.001 0.000 0.230 145 R C 2.194 178.461 176.300 -0.055 0.000 1.111 145 R CA 1.006 57.023 56.100 -0.139 0.000 0.976 145 R CB -0.191 29.983 30.300 -0.210 0.000 0.870 145 R HN 0.308 nan 8.270 nan 0.000 0.445 146 K N 0.590 120.965 120.400 -0.041 0.000 2.209 146 K HA -0.134 4.186 4.320 0.001 0.000 0.204 146 K C 1.600 178.190 176.600 -0.016 0.000 1.048 146 K CA 1.149 57.423 56.287 -0.022 0.000 0.940 146 K CB 0.081 32.571 32.500 -0.017 0.000 0.729 146 K HN 0.030 nan 8.250 nan 0.000 0.451 147 K N -0.910 119.494 120.400 0.007 0.000 2.459 147 K HA 0.009 4.329 4.320 0.001 0.000 0.193 147 K C 0.770 177.304 176.600 -0.109 0.000 1.030 147 K CA 0.538 56.821 56.287 -0.008 0.000 1.026 147 K CB 0.691 33.252 32.500 0.102 0.000 0.809 147 K HN 0.331 nan 8.250 nan 0.000 0.504 148 G N 0.089 108.841 108.800 -0.079 0.000 2.159 148 G HA2 -0.265 3.696 3.960 0.001 0.000 0.227 148 G HA3 -0.265 3.696 3.960 0.001 0.000 0.227 148 G C -0.398 174.386 174.900 -0.193 0.000 0.986 148 G CA -0.468 44.556 45.100 -0.127 0.000 0.651 148 G HN 0.194 nan 8.290 nan 0.000 0.523 149 Y N 1.028 121.239 120.300 -0.148 0.000 2.511 149 Y HA 0.343 4.893 4.550 0.001 0.000 0.332 149 Y C 1.778 177.583 175.900 -0.159 0.000 1.177 149 Y CA 0.713 58.716 58.100 -0.162 0.000 1.422 149 Y CB 0.755 39.113 38.460 -0.171 0.000 1.271 149 Y HN 0.174 nan 8.280 nan 0.000 0.550 150 Q N 2.236 122.051 119.800 0.026 0.000 2.217 150 Q HA 0.132 4.473 4.340 0.001 0.000 0.217 150 Q C -0.712 175.164 176.000 -0.207 0.000 0.844 150 Q CA 0.181 55.934 55.803 -0.084 0.000 0.957 150 Q CB 0.617 29.266 28.738 -0.149 0.000 1.127 150 Q HN 0.761 nan 8.270 nan 0.000 0.503 151 H N -0.171 118.901 119.070 0.004 0.000 2.782 151 H HA 0.564 5.121 4.556 0.001 0.000 0.347 151 H C -0.898 174.388 175.328 -0.070 0.000 1.038 151 H CA -0.274 55.733 56.048 -0.068 0.000 1.255 151 H CB 1.603 31.190 29.762 -0.292 0.000 1.623 151 H HN -0.066 nan 8.280 nan 0.000 0.525 152 I N 1.913 122.491 120.570 0.014 0.000 2.607 152 I HA 0.301 4.471 4.170 0.001 0.000 0.290 152 I C -0.459 175.632 176.117 -0.043 0.000 1.129 152 I CA -0.727 60.534 61.300 -0.065 0.000 1.042 152 I CB 2.354 40.204 38.000 -0.250 0.000 1.242 152 I HN 0.361 nan 8.210 nan 0.000 0.421 153 R N 4.896 125.395 120.500 -0.003 0.000 2.265 153 R HA 0.561 4.902 4.340 0.001 0.000 0.314 153 R C -1.420 174.907 176.300 0.045 0.000 1.053 153 R CA -0.130 55.975 56.100 0.007 0.000 0.931 153 R CB 0.757 31.116 30.300 0.099 0.000 1.024 153 R HN 0.699 nan 8.270 nan 0.000 0.457 154 C N 4.561 123.888 119.300 0.045 0.000 2.345 154 C HA 0.472 4.933 4.460 0.001 0.000 0.323 154 C C -0.869 174.202 174.990 0.135 0.000 1.276 154 C CA -0.801 58.236 59.018 0.032 0.000 1.543 154 C CB 1.451 29.157 27.740 -0.057 0.000 2.211 154 C HN 0.705 nan 8.230 nan 0.000 0.493 155 Q N 2.489 122.351 119.800 0.103 0.000 2.323 155 Q HA 0.576 4.916 4.340 0.001 0.000 0.271 155 Q C -1.398 174.622 176.000 0.033 0.000 1.048 155 Q CA -0.673 55.225 55.803 0.158 0.000 0.792 155 Q CB 2.821 31.631 28.738 0.121 0.000 1.280 155 Q HN 0.616 nan 8.270 nan 0.000 0.441 156 L N 1.400 122.640 121.223 0.028 0.000 2.325 156 L HA 0.746 5.086 4.340 0.001 0.000 0.281 156 L C 0.013 176.828 176.870 -0.091 0.000 1.004 156 L CA 0.779 55.568 54.840 -0.085 0.000 0.823 156 L CB 1.301 43.309 42.059 -0.084 0.000 1.236 156 L HN 0.811 nan 8.230 nan 0.000 0.415 157 G N 2.893 111.528 108.800 -0.275 0.000 2.716 157 G HA2 -0.183 3.778 3.960 0.001 0.000 0.686 157 G HA3 -0.183 3.778 3.960 0.001 0.000 0.686 157 G C -0.637 174.115 174.900 -0.246 0.000 1.337 157 G CA -0.475 44.450 45.100 -0.291 0.000 0.829 157 G HN 0.481 nan 8.290 nan 0.000 0.599 175 G N -0.244 108.654 108.800 0.164 0.000 2.369 175 G HA2 0.286 4.247 3.960 0.001 0.000 0.293 175 G HA3 0.286 4.247 3.960 0.001 0.000 0.293 175 G C -1.326 173.652 174.900 0.129 0.000 1.301 175 G CA -0.358 44.774 45.100 0.054 0.000 0.913 175 G HN 0.270 nan 8.290 nan 0.000 0.540 176 S N -0.453 115.283 115.700 0.060 0.000 2.564 176 S HA 0.622 5.092 4.470 0.001 0.000 0.278 176 S C -0.907 173.756 174.600 0.105 0.000 1.333 176 S CA 0.104 58.389 58.200 0.141 0.000 1.048 176 S CB 0.772 64.026 63.200 0.090 0.000 0.900 176 S HN 0.467 nan 8.310 nan 0.000 0.505 177 Y N 1.403 121.796 120.300 0.155 0.000 2.524 177 Y HA 0.705 5.256 4.550 0.001 0.000 0.344 177 Y C -0.189 175.870 175.900 0.265 0.000 1.012 177 Y CA -1.147 57.049 58.100 0.160 0.000 1.068 177 Y CB 1.446 39.951 38.460 0.075 0.000 1.249 177 Y HN 0.736 nan 8.280 nan 0.000 0.468 178 F N -1.022 119.019 119.950 0.152 0.000 2.711 178 F HA 0.529 5.056 4.527 0.001 0.000 0.313 178 F C -1.877 173.977 175.800 0.090 0.000 1.141 178 F CA -1.385 56.674 58.000 0.098 0.000 0.941 178 F CB 1.500 40.513 39.000 0.020 0.000 1.349 178 F HN 0.366 nan 8.300 nan 0.000 0.464 179 D N 1.271 121.682 120.400 0.019 0.000 2.408 179 D HA 0.240 4.880 4.640 0.001 0.000 0.243 179 D C -0.058 176.296 176.300 0.089 0.000 1.075 179 D CA -0.136 53.820 54.000 -0.072 0.000 0.832 179 D CB 2.237 43.068 40.800 0.050 0.000 1.162 179 D HN 0.828 nan 8.370 nan 0.000 0.515 180 Q N 1.931 121.714 119.800 -0.028 0.000 2.119 180 Q HA -0.121 4.219 4.340 0.001 0.000 0.201 180 Q C 1.012 177.145 176.000 0.222 0.000 0.972 180 Q CA 1.265 57.182 55.803 0.190 0.000 0.847 180 Q CB 0.382 29.152 28.738 0.054 0.000 0.903 180 Q HN 0.547 nan 8.270 nan 0.000 0.433 181 D N 0.453 120.933 120.400 0.132 0.000 2.144 181 D HA -0.154 4.487 4.640 0.001 0.000 0.200 181 D C 1.597 177.967 176.300 0.117 0.000 0.978 181 D CA 0.887 54.956 54.000 0.114 0.000 0.833 181 D CB 0.026 40.876 40.800 0.084 0.000 0.961 181 D HN 0.324 nan 8.370 nan 0.000 0.470 182 E N -0.179 120.103 120.200 0.137 0.000 2.072 182 E HA -0.195 4.156 4.350 0.001 0.000 0.191 182 E C 2.098 178.797 176.600 0.164 0.000 0.985 182 E CA 0.471 56.950 56.400 0.131 0.000 0.801 182 E CB -0.073 29.708 29.700 0.135 0.000 0.750 182 E HN 0.249 nan 8.360 nan 0.000 0.452 183 Y N 0.828 121.201 120.300 0.122 0.000 2.128 183 Y HA -0.232 4.318 4.550 0.001 0.000 0.284 183 Y C 1.982 177.929 175.900 0.078 0.000 1.154 183 Y CA 1.863 60.030 58.100 0.112 0.000 1.149 183 Y CB -0.260 38.298 38.460 0.165 0.000 0.976 183 Y HN 0.016 nan 8.280 nan 0.000 0.505 184 M N -0.482 118.979 119.600 -0.231 0.000 2.156 184 M HA -0.158 4.322 4.480 0.001 0.000 0.264 184 M C 2.416 178.683 176.300 -0.055 0.000 1.067 184 M CA 1.559 56.685 55.300 -0.291 0.000 1.131 184 M CB -0.287 32.312 32.600 -0.002 0.000 1.368 184 M HN 0.174 nan 8.290 nan 0.000 0.416 185 R N -0.490 120.014 120.500 0.006 0.000 2.081 185 R HA -0.107 4.233 4.340 0.001 0.000 0.235 185 R C 2.135 178.440 176.300 0.010 0.000 1.131 185 R CA 1.839 57.957 56.100 0.030 0.000 0.960 185 R CB -0.523 29.802 30.300 0.042 0.000 0.856 185 R HN 0.354 nan 8.270 nan 0.000 0.436 186 T N 0.003 114.553 114.554 -0.005 0.000 2.720 186 T HA -0.129 4.221 4.350 0.001 0.000 0.268 186 T C 1.757 176.433 174.700 -0.040 0.000 1.037 186 T CA 1.940 64.033 62.100 -0.013 0.000 1.144 186 T CB -0.233 68.646 68.868 0.018 0.000 0.864 186 T HN 0.342 nan 8.240 nan 0.000 0.444 187 T N 1.541 116.043 114.554 -0.087 0.000 2.812 187 T HA -0.012 4.339 4.350 0.001 0.000 0.264 187 T C 2.189 176.941 174.700 0.087 0.000 1.042 187 T CA 0.671 62.725 62.100 -0.076 0.000 1.140 187 T CB -0.417 68.281 68.868 -0.283 0.000 0.870 187 T HN 0.143 nan 8.240 nan 0.000 0.445 188 V N 1.339 121.317 119.914 0.108 0.000 2.427 188 V HA -0.135 3.985 4.120 0.001 0.000 0.248 188 V C 2.707 178.796 176.094 -0.009 0.000 1.051 188 V CA 1.777 64.130 62.300 0.089 0.000 1.048 188 V CB -0.639 31.228 31.823 0.074 0.000 0.666 188 V HN 0.471 nan 8.190 nan 0.000 0.456 189 S N -0.900 114.791 115.700 -0.015 0.000 2.383 189 S HA -0.209 4.261 4.470 0.001 0.000 0.227 189 S C 2.005 176.550 174.600 -0.093 0.000 1.026 189 S CA 1.885 60.055 58.200 -0.050 0.000 0.981 189 S CB -0.287 62.900 63.200 -0.022 0.000 0.818 189 S HN 0.529 nan 8.310 nan 0.000 0.472 190 M N -0.242 119.304 119.600 -0.091 0.000 2.065 190 M HA -0.120 4.361 4.480 0.001 0.000 0.259 190 M C 1.626 177.801 176.300 -0.209 0.000 1.069 190 M CA 1.843 57.060 55.300 -0.138 0.000 1.110 190 M CB -0.403 32.084 32.600 -0.188 0.000 1.328 190 M HN 0.432 nan 8.290 nan 0.000 0.405 191 F N -0.022 119.756 119.950 -0.287 0.000 2.091 191 F HA -0.266 4.262 4.527 0.001 0.000 0.299 191 F C 3.027 178.378 175.800 -0.749 0.000 1.103 191 F CA 2.070 59.792 58.000 -0.464 0.000 1.228 191 F CB -1.143 37.539 39.000 -0.531 0.000 0.984 191 F HN 0.252 nan 8.300 nan 0.000 0.477 192 S N -0.670 114.559 115.700 -0.785 0.000 2.359 192 S HA -0.228 4.243 4.470 0.001 0.000 0.223 192 S C 2.391 176.870 174.600 -0.203 0.000 1.039 192 S CA 1.892 59.743 58.200 -0.582 0.000 1.042 192 S CB -0.598 62.430 63.200 -0.287 0.000 0.915 192 S HN 0.335 nan 8.310 nan 0.000 0.439 193 S N 1.274 116.901 115.700 -0.122 0.000 2.370 193 S HA -0.015 4.455 4.470 0.001 0.000 0.226 193 S C 1.806 176.413 174.600 0.013 0.000 1.033 193 S CA 1.459 59.656 58.200 -0.005 0.000 1.011 193 S CB -0.491 62.751 63.200 0.070 0.000 0.852 193 S HN 0.453 nan 8.310 nan 0.000 0.457 194 L N 0.695 121.926 121.223 0.013 0.000 2.056 194 L HA -0.060 4.280 4.340 0.001 0.000 0.207 194 L C 2.724 179.563 176.870 -0.053 0.000 1.078 194 L CA 0.945 55.834 54.840 0.081 0.000 0.749 194 L CB -0.386 41.694 42.059 0.036 0.000 0.901 194 L HN 0.138 nan 8.230 nan 0.000 0.433 195 R N 0.031 120.441 120.500 -0.150 0.000 2.092 195 R HA -0.127 4.213 4.340 0.001 0.000 0.231 195 R C 2.008 178.223 176.300 -0.141 0.000 1.119 195 R CA 0.939 56.901 56.100 -0.231 0.000 0.970 195 R CB -0.474 29.738 30.300 -0.147 0.000 0.864 195 R HN 0.459 nan 8.270 nan 0.000 0.440 196 E N 0.812 120.959 120.200 -0.089 0.000 2.031 196 E HA -0.220 4.130 4.350 0.001 0.000 0.193 196 E C 1.913 178.418 176.600 -0.158 0.000 0.994 196 E CA 1.466 57.817 56.400 -0.081 0.000 0.800 196 E CB 0.095 29.762 29.700 -0.054 0.000 0.752 196 E HN 0.147 nan 8.360 nan 0.000 0.447 197 K N -0.828 119.417 120.400 -0.260 0.000 2.025 197 K HA -0.144 4.177 4.320 0.001 0.000 0.207 197 K C 1.060 177.348 176.600 -0.520 0.000 1.049 197 K CA 1.465 57.440 56.287 -0.521 0.000 0.933 197 K CB 0.021 31.932 32.500 -0.982 0.000 0.714 197 K HN 0.152 nan 8.250 nan 0.000 0.438 198 Y N -0.359 119.810 120.300 -0.219 0.000 2.500 198 Y HA 0.302 4.853 4.550 0.001 0.000 0.246 198 Y C 0.994 176.744 175.900 -0.250 0.000 1.146 198 Y CA -0.091 57.897 58.100 -0.187 0.000 1.230 198 Y CB 0.921 39.299 38.460 -0.137 0.000 1.214 198 Y HN 0.318 nan 8.280 nan 0.000 0.526 199 G N 0.853 109.570 108.800 -0.137 0.000 2.582 199 G HA2 -0.385 3.575 3.960 0.001 0.000 0.288 199 G HA3 -0.385 3.575 3.960 0.001 0.000 0.288 199 G C -0.038 174.572 174.900 -0.484 0.000 1.247 199 G CA 0.534 45.522 45.100 -0.187 0.000 0.972 199 G HN 0.381 nan 8.290 nan 0.000 0.557 200 Y N 1.775 121.997 120.300 -0.130 0.000 2.676 200 Y HA 0.342 4.893 4.550 0.001 0.000 0.331 200 Y C 2.239 178.008 175.900 -0.219 0.000 1.128 200 Y CA 0.459 58.441 58.100 -0.195 0.000 1.360 200 Y CB 0.347 38.728 38.460 -0.131 0.000 1.176 200 Y HN 0.423 nan 8.280 nan 0.000 0.518 201 K N 0.502 120.806 120.400 -0.160 0.000 2.211 201 K HA -0.053 4.267 4.320 0.001 0.000 0.203 201 K C -0.230 176.347 176.600 -0.038 0.000 1.050 201 K CA 1.063 57.324 56.287 -0.043 0.000 0.945 201 K CB 0.082 32.641 32.500 0.099 0.000 0.732 201 K HN 0.374 nan 8.250 nan 0.000 0.451 202 F N -2.649 117.180 119.950 -0.203 0.000 2.662 202 F HA 0.412 4.940 4.527 0.001 0.000 0.312 202 F C -0.563 175.058 175.800 -0.297 0.000 1.113 202 F CA -1.516 56.319 58.000 -0.275 0.000 0.951 202 F CB 0.778 39.627 39.000 -0.251 0.000 1.344 202 F HN -0.218 nan 8.300 nan 0.000 0.462 203 H N 2.060 121.094 119.070 -0.061 0.000 2.683 203 H HA 0.503 5.060 4.556 0.001 0.000 0.339 203 H C -0.515 174.848 175.328 0.059 0.000 1.081 203 H CA 0.109 56.118 56.048 -0.065 0.000 1.432 203 H CB 1.656 31.273 29.762 -0.242 0.000 1.462 203 H HN 0.567 nan 8.280 nan 0.000 0.557 204 I N 4.882 125.585 120.570 0.221 0.000 2.362 204 I HA 0.123 4.293 4.170 0.001 0.000 0.289 204 I C -0.578 175.650 176.117 0.185 0.000 0.994 204 I CA -0.535 60.870 61.300 0.174 0.000 1.158 204 I CB 1.148 39.216 38.000 0.113 0.000 1.315 204 I HN 0.110 nan 8.210 nan 0.000 0.451 205 L N 5.903 127.132 121.223 0.011 0.000 2.322 205 L HA 0.586 4.926 4.340 0.001 0.000 0.269 205 L C -0.606 176.358 176.870 0.157 0.000 1.012 205 L CA -0.580 54.203 54.840 -0.096 0.000 0.815 205 L CB 1.523 43.206 42.059 -0.627 0.000 1.295 205 L HN 0.497 nan 8.230 nan 0.000 0.438 206 H N -0.108 119.093 119.070 0.218 0.000 2.947 206 H HA 0.413 4.970 4.556 0.001 0.000 0.354 206 H C -1.828 173.705 175.328 0.341 0.000 1.085 206 H CA -0.612 55.616 56.048 0.301 0.000 1.253 206 H CB 1.563 31.617 29.762 0.487 0.000 1.757 206 H HN 0.527 nan 8.280 nan 0.000 0.523 207 D N 4.277 124.451 120.400 -0.377 0.000 2.349 207 D HA 0.151 4.792 4.640 0.001 0.000 0.232 207 D C 0.536 176.749 176.300 -0.145 0.000 1.071 207 D CA -0.272 53.675 54.000 -0.089 0.000 0.832 207 D CB 1.823 42.620 40.800 -0.005 0.000 1.086 207 D HN 0.393 nan 8.370 nan 0.000 0.504 208 V N 3.421 123.399 119.914 0.106 0.000 2.719 208 V HA -0.123 3.998 4.120 0.001 0.000 0.252 208 V C 0.961 177.081 176.094 0.043 0.000 1.065 208 V CA 0.902 63.294 62.300 0.154 0.000 1.086 208 V CB -1.099 30.819 31.823 0.158 0.000 0.700 208 V HN 0.910 nan 8.190 nan 0.000 0.467 209 H N 1.053 120.072 119.070 -0.084 0.000 2.839 209 H HA -0.235 4.322 4.556 0.001 0.000 0.298 209 H C 1.009 176.250 175.328 -0.145 0.000 1.224 209 H CA 0.802 56.773 56.048 -0.128 0.000 1.144 209 H CB -1.562 28.092 29.762 -0.180 0.000 1.372 209 H HN 0.910 nan 8.280 nan 0.000 0.408 210 E N -1.807 118.309 120.200 -0.139 0.000 2.403 210 E HA -0.389 3.962 4.350 0.001 0.000 0.241 210 E C 0.626 177.146 176.600 -0.133 0.000 1.201 210 E CA 1.344 57.667 56.400 -0.127 0.000 0.721 210 E CB -1.123 28.492 29.700 -0.142 0.000 1.245 210 E HN 0.773 nan 8.360 nan 0.000 0.392 211 R N 0.005 120.420 120.500 -0.141 0.000 2.299 211 R HA 0.233 4.573 4.340 0.001 0.000 0.197 211 R C 0.606 176.852 176.300 -0.089 0.000 0.971 211 R CA 0.466 56.488 56.100 -0.130 0.000 1.030 211 R CB 0.177 30.255 30.300 -0.371 0.000 0.932 211 R HN 0.299 nan 8.270 nan 0.000 0.477 212 L N 0.766 121.918 121.223 -0.119 0.000 2.331 212 L HA 0.372 4.712 4.340 0.001 0.000 0.275 212 L C -0.187 176.541 176.870 -0.236 0.000 1.022 212 L CA -1.070 53.680 54.840 -0.150 0.000 0.812 212 L CB 0.866 42.918 42.059 -0.012 0.000 1.257 212 L HN -0.185 nan 8.230 nan 0.000 0.435 213 F N 1.696 121.626 119.950 -0.034 0.000 2.444 213 F HA 0.190 4.717 4.527 0.001 0.000 0.331 213 F C -1.190 174.477 175.800 -0.220 0.000 1.167 213 F CA -1.609 56.314 58.000 -0.129 0.000 1.262 213 F CB -0.300 38.626 39.000 -0.124 0.000 1.196 213 F HN 0.331 nan 8.300 nan 0.000 0.583 214 P HA -0.215 nan 4.420 nan 0.000 0.214 214 P C 1.293 178.413 177.300 -0.300 0.000 1.163 214 P CA 1.891 64.651 63.100 -0.566 0.000 0.889 214 P CB 0.062 30.666 31.700 -1.828 0.000 0.790 215 N N -0.972 117.578 118.700 -0.251 0.000 2.309 215 N HA -0.169 4.571 4.740 0.001 0.000 0.182 215 N C 1.745 177.285 175.510 0.051 0.000 1.018 215 N CA 0.991 54.019 53.050 -0.036 0.000 0.876 215 N CB -0.344 38.144 38.487 0.000 0.000 0.972 215 N HN 0.152 nan 8.380 nan 0.000 0.434 216 Q N -0.657 119.184 119.800 0.069 0.000 2.172 216 Q HA 0.011 4.352 4.340 0.001 0.000 0.200 216 Q C 2.049 178.137 176.000 0.147 0.000 0.964 216 Q CA 1.263 57.136 55.803 0.116 0.000 0.855 216 Q CB -0.084 28.725 28.738 0.118 0.000 0.918 216 Q HN 0.529 nan 8.270 nan 0.000 0.444 217 A N 0.315 123.202 122.820 0.111 0.000 1.898 217 A HA -0.115 4.206 4.320 0.001 0.000 0.216 217 A C 2.297 180.000 177.584 0.197 0.000 1.181 217 A CA 1.115 53.252 52.037 0.167 0.000 0.620 217 A CB -0.563 18.503 19.000 0.111 0.000 0.819 217 A HN 0.194 nan 8.150 nan 0.000 0.442 218 V N 0.007 120.011 119.914 0.150 0.000 2.343 218 V HA -0.322 3.799 4.120 0.001 0.000 0.247 218 V C 2.635 178.806 176.094 0.129 0.000 1.051 218 V CA 2.233 64.620 62.300 0.146 0.000 1.036 218 V CB -0.968 30.945 31.823 0.149 0.000 0.654 218 V HN 0.621 nan 8.190 nan 0.000 0.451 219 Q N -1.150 118.731 119.800 0.135 0.000 2.096 219 Q HA -0.231 4.109 4.340 0.001 0.000 0.204 219 Q C 2.172 178.253 176.000 0.135 0.000 0.982 219 Q CA 2.166 58.041 55.803 0.119 0.000 0.850 219 Q CB -0.269 28.546 28.738 0.127 0.000 0.901 219 Q HN 0.669 nan 8.270 nan 0.000 0.422 220 F N 0.900 120.873 119.950 0.037 0.000 2.113 220 F HA -0.128 4.399 4.527 0.001 0.000 0.297 220 F C 2.147 177.953 175.800 0.010 0.000 1.103 220 F CA 1.239 59.251 58.000 0.021 0.000 1.248 220 F CB -0.447 38.579 39.000 0.043 0.000 0.999 220 F HN -0.005 nan 8.300 nan 0.000 0.475 221 A N 0.495 123.332 122.820 0.028 0.000 1.908 221 A HA -0.237 4.084 4.320 0.001 0.000 0.218 221 A C 2.270 179.773 177.584 -0.136 0.000 1.181 221 A CA 2.059 54.056 52.037 -0.066 0.000 0.627 221 A CB -0.712 18.330 19.000 0.070 0.000 0.818 221 A HN 0.479 nan 8.150 nan 0.000 0.445 222 K N -0.737 119.619 120.400 -0.074 0.000 2.103 222 K HA -0.096 4.225 4.320 0.001 0.000 0.204 222 K C 1.271 177.789 176.600 -0.137 0.000 1.052 222 K CA 1.242 57.480 56.287 -0.081 0.000 0.945 222 K CB -0.196 32.287 32.500 -0.029 0.000 0.722 222 K HN 0.375 nan 8.250 nan 0.000 0.443 223 D N 0.500 120.804 120.400 -0.161 0.000 2.183 223 D HA -0.110 4.530 4.640 0.001 0.000 0.203 223 D C 1.794 177.956 176.300 -0.230 0.000 0.969 223 D CA 1.010 54.916 54.000 -0.157 0.000 0.842 223 D CB 0.104 40.844 40.800 -0.100 0.000 0.957 223 D HN 0.137 nan 8.370 nan 0.000 0.484 224 V N -1.495 118.163 119.914 -0.426 0.000 3.608 224 V HA 0.094 4.215 4.120 0.001 0.000 0.269 224 V C 1.897 177.763 176.094 -0.379 0.000 1.245 224 V CA 0.544 62.554 62.300 -0.484 0.000 1.138 224 V CB -0.090 31.144 31.823 -0.981 0.000 0.841 224 V HN -0.018 nan 8.190 nan 0.000 0.451 225 E N 2.627 122.647 120.200 -0.299 0.000 2.085 225 E HA -0.317 4.033 4.350 0.001 0.000 0.194 225 E C 2.149 178.614 176.600 -0.226 0.000 0.994 225 E CA 2.145 58.415 56.400 -0.216 0.000 0.801 225 E CB -0.073 29.531 29.700 -0.159 0.000 0.743 225 E HN 0.899 nan 8.360 nan 0.000 0.453 226 K N -0.669 119.519 120.400 -0.354 0.000 2.280 226 K HA -0.163 4.157 4.320 0.001 0.000 0.202 226 K C 1.249 177.601 176.600 -0.413 0.000 1.047 226 K CA 1.461 57.493 56.287 -0.425 0.000 0.942 226 K CB -0.335 31.834 32.500 -0.551 0.000 0.739 226 K HN 0.180 nan 8.250 nan 0.000 0.457 227 Y N 1.595 121.853 120.300 -0.069 0.000 2.490 227 Y HA 0.220 4.770 4.550 0.001 0.000 0.281 227 Y C -0.456 175.497 175.900 0.088 0.000 1.174 227 Y CA -0.335 57.773 58.100 0.014 0.000 1.295 227 Y CB -0.102 38.331 38.460 -0.046 0.000 1.062 227 Y HN -0.039 nan 8.280 nan 0.000 0.522 228 K N -0.021 120.449 120.400 0.117 0.000 3.974 228 K HA -0.167 4.153 4.320 0.001 0.000 0.280 228 K C -2.907 173.828 176.600 0.225 0.000 0.949 228 K CA -0.075 56.310 56.287 0.163 0.000 0.817 228 K CB -1.310 31.340 32.500 0.250 0.000 1.535 228 K HN 0.227 nan 8.250 nan 0.000 0.444 229 P HA -0.034 nan 4.420 nan 0.000 0.275 229 P C 0.319 177.769 177.300 0.250 0.000 1.228 229 P CA -0.298 62.957 63.100 0.259 0.000 0.786 229 P CB 0.464 32.249 31.700 0.141 0.000 0.927 230 Y N 3.320 123.686 120.300 0.110 0.000 2.200 230 Y HA -0.021 4.529 4.550 0.001 0.000 0.290 230 Y C 0.514 176.382 175.900 -0.052 0.000 1.137 230 Y CA 1.532 59.595 58.100 -0.063 0.000 1.163 230 Y CB 0.037 38.316 38.460 -0.300 0.000 0.988 230 Y HN 0.343 nan 8.280 nan 0.000 0.518 231 F N -1.768 118.184 119.950 0.002 0.000 2.693 231 F HA 0.555 5.083 4.527 0.001 0.000 0.309 231 F C -1.874 173.987 175.800 0.102 0.000 1.129 231 F CA -2.592 55.378 58.000 -0.050 0.000 0.948 231 F CB 0.348 39.160 39.000 -0.314 0.000 1.315 231 F HN -0.376 nan 8.300 nan 0.000 0.447 232 I N 2.041 122.901 120.570 0.483 0.000 2.354 232 I HA 0.380 4.551 4.170 0.001 0.000 0.292 232 I C -0.316 176.020 176.117 0.365 0.000 0.989 232 I CA -0.492 61.090 61.300 0.470 0.000 1.188 232 I CB 1.300 39.539 38.000 0.399 0.000 1.342 232 I HN 0.853 nan 8.210 nan 0.000 0.457 233 E N 5.305 125.711 120.200 0.342 0.000 2.179 233 E HA 0.234 4.585 4.350 0.001 0.000 0.275 233 E C -0.849 175.805 176.600 0.090 0.000 0.945 233 E CA -0.327 56.140 56.400 0.113 0.000 0.792 233 E CB 0.873 30.665 29.700 0.153 0.000 1.125 233 E HN 0.496 nan 8.360 nan 0.000 0.397 234 D N 3.170 123.574 120.400 0.006 0.000 2.699 234 D HA -0.226 4.415 4.640 0.001 0.000 0.239 234 D C 0.537 176.861 176.300 0.040 0.000 1.136 234 D CA 0.553 54.544 54.000 -0.014 0.000 0.668 234 D CB -1.149 39.609 40.800 -0.071 0.000 1.060 234 D HN 0.618 nan 8.370 nan 0.000 0.429 235 I N -0.883 119.744 120.570 0.095 0.000 2.614 235 I HA -0.105 4.065 4.170 0.001 0.000 0.258 235 I C 0.636 176.804 176.117 0.085 0.000 1.189 235 I CA 1.040 62.419 61.300 0.132 0.000 1.462 235 I CB 0.247 38.370 38.000 0.204 0.000 1.092 235 I HN 0.086 nan 8.210 nan 0.000 0.442 236 L N 0.668 121.933 121.223 0.070 0.000 2.371 236 L HA 0.475 4.815 4.340 0.001 0.000 0.262 236 L C -2.412 174.487 176.870 0.047 0.000 1.006 236 L CA -1.986 52.889 54.840 0.058 0.000 0.818 236 L CB 1.891 44.014 42.059 0.106 0.000 1.354 236 L HN -0.208 nan 8.230 nan 0.000 0.415 237 P HA 0.128 nan 4.420 nan 0.000 0.270 237 P C -2.436 174.934 177.300 0.118 0.000 1.223 237 P CA -1.252 61.875 63.100 0.045 0.000 0.785 237 P CB 0.243 31.959 31.700 0.027 0.000 0.923 238 P HA -0.145 nan 4.420 nan 0.000 0.219 238 P C 0.795 178.165 177.300 0.116 0.000 1.146 238 P CA 1.565 64.821 63.100 0.260 0.000 0.808 238 P CB -0.182 31.695 31.700 0.295 0.000 0.779 239 D N -2.358 118.094 120.400 0.087 0.000 2.349 239 D HA -0.023 4.617 4.640 0.001 0.000 0.214 239 D C 1.088 177.458 176.300 0.116 0.000 1.063 239 D CA 0.433 54.471 54.000 0.064 0.000 0.847 239 D CB -0.341 40.485 40.800 0.044 0.000 0.933 239 D HN 0.106 nan 8.370 nan 0.000 0.513 240 Q N 0.031 119.929 119.800 0.163 0.000 2.159 240 Q HA 0.184 4.525 4.340 0.001 0.000 0.217 240 Q C 0.717 176.910 176.000 0.321 0.000 0.818 240 Q CA -0.178 55.794 55.803 0.282 0.000 1.008 240 Q CB 0.413 29.286 28.738 0.225 0.000 1.148 240 Q HN 0.230 nan 8.270 nan 0.000 0.491 241 N N 1.188 120.014 118.700 0.211 0.000 2.519 241 N HA -0.134 4.606 4.740 0.001 0.000 0.186 241 N C 0.943 176.556 175.510 0.172 0.000 1.062 241 N CA 0.669 53.837 53.050 0.197 0.000 0.910 241 N CB 0.375 38.967 38.487 0.174 0.000 0.958 241 N HN 0.334 nan 8.380 nan 0.000 0.445 242 E N -0.450 119.834 120.200 0.140 0.000 2.160 242 E HA -0.166 4.185 4.350 0.001 0.000 0.195 242 E C 1.207 177.816 176.600 0.016 0.000 0.991 242 E CA 0.859 57.274 56.400 0.025 0.000 0.810 242 E CB -0.359 29.292 29.700 -0.080 0.000 0.742 242 E HN 0.484 nan 8.360 nan 0.000 0.466 243 W N 0.471 121.795 121.300 0.040 0.000 2.611 243 W HA 0.015 4.676 4.660 0.001 0.000 0.251 243 W C 1.394 177.944 176.519 0.052 0.000 1.265 243 W CA 0.359 57.733 57.345 0.048 0.000 1.295 243 W CB -0.273 29.226 29.460 0.064 0.000 1.129 243 W HN 0.074 nan 8.180 nan 0.000 0.630 244 L N -0.243 121.127 121.223 0.245 0.000 2.131 244 L HA -0.110 4.230 4.340 0.001 0.000 0.210 244 L C 2.725 179.664 176.870 0.116 0.000 1.092 244 L CA 1.244 56.185 54.840 0.169 0.000 0.759 244 L CB -1.305 40.831 42.059 0.127 0.000 0.903 244 L HN 0.140 nan 8.230 nan 0.000 0.435 245 G N -0.536 108.307 108.800 0.072 0.000 2.513 245 G HA2 -0.392 3.568 3.960 0.001 0.000 0.219 245 G HA3 -0.392 3.568 3.960 0.001 0.000 0.219 245 G C 1.492 176.422 174.900 0.050 0.000 1.160 245 G CA 1.047 46.166 45.100 0.031 0.000 0.767 245 G HN 0.431 nan 8.290 nan 0.000 0.571 246 Q N -0.329 119.523 119.800 0.087 0.000 2.167 246 Q HA 0.022 4.362 4.340 0.001 0.000 0.202 246 Q C 2.508 178.572 176.000 0.106 0.000 0.970 246 Q CA 0.868 56.734 55.803 0.106 0.000 0.855 246 Q CB -0.150 28.697 28.738 0.182 0.000 0.911 246 Q HN 0.621 nan 8.270 nan 0.000 0.438 247 I N -0.076 120.567 120.570 0.121 0.000 2.406 247 I HA -0.178 3.993 4.170 0.001 0.000 0.249 247 I C 2.108 178.265 176.117 0.066 0.000 1.122 247 I CA 0.353 61.714 61.300 0.101 0.000 1.431 247 I CB -0.089 37.983 38.000 0.120 0.000 1.087 247 I HN 0.087 nan 8.210 nan 0.000 0.424 248 R N 0.831 121.367 120.500 0.060 0.000 2.115 248 R HA -0.056 4.285 4.340 0.001 0.000 0.226 248 R C 2.422 178.738 176.300 0.027 0.000 1.100 248 R CA 1.571 57.694 56.100 0.038 0.000 0.980 248 R CB -1.083 29.236 30.300 0.032 0.000 0.875 248 R HN 0.444 nan 8.270 nan 0.000 0.445 249 S N 0.714 116.431 115.700 0.029 0.000 2.481 249 S HA -0.123 4.347 4.470 0.001 0.000 0.231 249 S C 1.627 176.237 174.600 0.016 0.000 0.996 249 S CA 0.921 59.132 58.200 0.018 0.000 0.942 249 S CB -0.029 63.181 63.200 0.017 0.000 0.768 249 S HN 0.561 nan 8.310 nan 0.000 0.520 250 Q N 0.454 120.267 119.800 0.021 0.000 2.113 250 Q HA 0.221 4.561 4.340 0.001 0.000 0.225 250 Q C 0.092 176.095 176.000 0.005 0.000 0.786 250 Q CA 0.096 55.908 55.803 0.014 0.000 0.989 250 Q CB 0.640 29.390 28.738 0.020 0.000 1.174 250 Q HN 0.503 nan 8.270 nan 0.000 0.470 251 T N -1.855 112.703 114.554 0.007 0.000 2.901 251 T HA 0.458 4.809 4.350 0.001 0.000 0.293 251 T C 0.359 175.057 174.700 -0.004 0.000 1.084 251 T CA -0.116 61.980 62.100 -0.007 0.000 1.008 251 T CB 1.693 70.557 68.868 -0.007 0.000 1.170 251 T HN 0.125 nan 8.240 nan 0.000 0.509 252 S N -0.487 115.203 115.700 -0.016 0.000 2.568 252 S HA 0.218 4.688 4.470 0.001 0.000 0.232 252 S C 0.501 175.102 174.600 0.001 0.000 0.975 252 S CA -0.525 57.670 58.200 -0.008 0.000 0.949 252 S CB -0.536 62.654 63.200 -0.016 0.000 0.829 252 S HN 0.802 nan 8.310 nan 0.000 0.479 253 T N 5.943 120.495 114.554 -0.004 0.000 2.829 253 T HA 0.237 4.587 4.350 0.001 0.000 0.293 253 T C -2.582 172.155 174.700 0.060 0.000 0.970 253 T CA -0.467 61.638 62.100 0.008 0.000 1.168 253 T CB 0.327 69.181 68.868 -0.023 0.000 0.911 253 T HN 0.306 nan 8.240 nan 0.000 0.535 254 P HA 0.350 nan 4.420 nan 0.000 0.275 254 P C -0.705 176.730 177.300 0.224 0.000 1.227 254 P CA -0.323 62.878 63.100 0.168 0.000 0.781 254 P CB 0.557 32.407 31.700 0.249 0.000 0.906 255 L N 1.720 123.067 121.223 0.207 0.000 2.362 255 L HA 0.824 5.164 4.340 0.001 0.000 0.271 255 L C -0.064 176.875 176.870 0.115 0.000 1.002 255 L CA -0.978 53.957 54.840 0.159 0.000 0.818 255 L CB 2.193 44.318 42.059 0.109 0.000 1.298 255 L HN 0.334 nan 8.230 nan 0.000 0.420 256 A N 1.327 124.108 122.820 -0.066 0.000 2.374 256 A HA 0.845 5.165 4.320 0.001 0.000 0.305 256 A C -0.687 176.755 177.584 -0.236 0.000 1.053 256 A CA -0.449 51.402 52.037 -0.310 0.000 0.726 256 A CB 2.102 20.361 19.000 -1.234 0.000 1.229 256 A HN 0.601 nan 8.150 nan 0.000 0.431 257 T N -0.265 114.166 114.554 -0.205 0.000 2.792 257 T HA 0.663 5.013 4.350 0.001 0.000 0.303 257 T C 0.481 174.919 174.700 -0.437 0.000 1.310 257 T CA 0.705 62.659 62.100 -0.243 0.000 1.007 257 T CB 1.416 70.221 68.868 -0.105 0.000 1.335 257 T HN 2.336 nan 8.240 nan 0.000 0.504 258 G N 1.378 109.708 108.800 -0.784 0.000 2.425 258 G HA2 -0.143 3.818 3.960 0.001 0.000 0.177 258 G HA3 -0.143 3.818 3.960 0.001 0.000 0.177 258 G C 0.739 175.162 174.900 -0.795 0.000 0.999 258 G CA 0.909 45.134 45.100 -1.457 0.000 0.723 258 G HN 0.888 nan 8.290 nan 0.000 0.491 259 E N 0.629 120.538 120.200 -0.485 0.000 2.204 259 E HA 0.025 4.376 4.350 0.001 0.000 0.195 259 E C 2.107 178.541 176.600 -0.277 0.000 0.990 259 E CA 0.967 57.153 56.400 -0.356 0.000 0.821 259 E CB -0.236 29.073 29.700 -0.651 0.000 0.750 259 E HN 0.508 nan 8.360 nan 0.000 0.477 260 L N 0.496 121.557 121.223 -0.270 0.000 2.478 260 L HA 0.087 4.428 4.340 0.001 0.000 0.223 260 L C 0.304 177.266 176.870 0.154 0.000 1.140 260 L CA -0.309 54.486 54.840 -0.076 0.000 0.842 260 L CB -0.112 41.927 42.059 -0.034 0.000 0.953 260 L HN 0.043 nan 8.230 nan 0.000 0.452 261 F N 1.398 121.386 119.950 0.063 0.000 2.471 261 F HA 0.077 4.605 4.527 0.001 0.000 0.353 261 F C 1.025 176.934 175.800 0.182 0.000 1.113 261 F CA -0.887 57.212 58.000 0.165 0.000 1.262 261 F CB 0.145 39.370 39.000 0.375 0.000 1.146 261 F HN 0.164 nan 8.300 nan 0.000 0.578 262 N N -0.403 118.500 118.700 0.339 0.000 2.193 262 N HA 0.082 4.823 4.740 0.001 0.000 0.236 262 N C -1.006 174.592 175.510 0.146 0.000 1.347 262 N CA -0.382 52.815 53.050 0.244 0.000 0.812 262 N CB 0.076 38.617 38.487 0.090 0.000 1.297 262 N HN 0.401 nan 8.380 nan 0.000 0.499 263 N N 0.471 119.178 118.700 0.011 0.000 2.336 263 N HA 0.339 5.079 4.740 0.001 0.000 0.290 263 N C -2.411 172.609 175.510 -0.817 0.000 1.058 263 N CA -1.440 51.459 53.050 -0.250 0.000 0.865 263 N CB 2.738 41.095 38.487 -0.217 0.000 1.581 263 N HN -0.240 nan 8.380 nan 0.000 0.480 264 P HA -0.004 nan 4.420 nan 0.000 0.223 264 P C 1.486 178.019 177.300 -1.278 0.000 1.151 264 P CA 0.850 62.859 63.100 -1.818 0.000 0.787 264 P CB 0.283 31.505 31.700 -0.798 0.000 0.788 265 M N -0.670 118.502 119.600 -0.713 0.000 2.549 265 M HA -0.074 4.407 4.480 0.001 0.000 0.260 265 M C 1.560 177.552 176.300 -0.514 0.000 1.076 265 M CA 1.303 56.310 55.300 -0.487 0.000 1.090 265 M CB -1.245 31.172 32.600 -0.305 0.000 1.418 265 M HN 0.121 nan 8.290 nan 0.000 0.486 266 E N -1.071 118.710 120.200 -0.697 0.000 2.216 266 E HA -0.162 4.189 4.350 0.001 0.000 0.192 266 E C 1.575 177.718 176.600 -0.763 0.000 0.988 266 E CA 1.117 57.034 56.400 -0.805 0.000 0.834 266 E CB 0.050 29.060 29.700 -1.151 0.000 0.772 266 E HN 0.775 nan 8.360 nan 0.000 0.479 267 W N -0.147 120.885 121.300 -0.447 0.000 2.940 267 W HA 0.382 5.042 4.660 0.001 0.000 0.297 267 W C 1.361 177.826 176.519 -0.089 0.000 1.149 267 W CA -0.446 56.805 57.345 -0.156 0.000 1.564 267 W CB 0.030 29.545 29.460 0.090 0.000 1.010 267 W HN -0.259 nan 8.180 nan 0.000 0.578 268 K N 1.358 121.682 120.400 -0.126 0.000 2.002 268 K HA -0.175 4.146 4.320 0.001 0.000 0.209 268 K C 2.360 178.922 176.600 -0.064 0.000 1.048 268 K CA 2.708 58.980 56.287 -0.025 0.000 0.930 268 K CB -0.316 32.102 32.500 -0.136 0.000 0.714 268 K HN 0.230 nan 8.250 nan 0.000 0.438 269 S N 0.646 116.285 115.700 -0.101 0.000 2.470 269 S HA -0.051 4.419 4.470 0.001 0.000 0.225 269 S C 1.958 176.501 174.600 -0.095 0.000 1.006 269 S CA 0.316 58.448 58.200 -0.113 0.000 0.934 269 S CB -0.206 62.934 63.200 -0.102 0.000 0.778 269 S HN 0.222 nan 8.310 nan 0.000 0.517 270 L N 1.578 122.781 121.223 -0.034 0.000 2.012 270 L HA 0.070 4.410 4.340 0.001 0.000 0.210 270 L C 2.223 179.083 176.870 -0.017 0.000 1.073 270 L CA 1.744 56.595 54.840 0.019 0.000 0.748 270 L CB -0.457 41.675 42.059 0.122 0.000 0.891 270 L HN 0.337 nan 8.230 nan 0.000 0.431 271 I N -0.454 120.108 120.570 -0.014 0.000 2.202 271 I HA -0.227 3.944 4.170 0.001 0.000 0.242 271 I C 2.583 178.466 176.117 -0.390 0.000 1.091 271 I CA 1.122 62.369 61.300 -0.089 0.000 1.368 271 I CB -0.661 37.347 38.000 0.013 0.000 1.058 271 I HN 0.340 nan 8.210 nan 0.000 0.410 272 A N 0.490 122.939 122.820 -0.618 0.000 2.015 272 A HA -0.126 4.194 4.320 0.001 0.000 0.219 272 A C 1.777 179.007 177.584 -0.589 0.000 1.163 272 A CA 1.432 52.733 52.037 -1.226 0.000 0.646 272 A CB -0.463 18.079 19.000 -0.762 0.000 0.806 272 A HN 0.428 nan 8.150 nan 0.000 0.448 273 N N -0.511 118.018 118.700 -0.286 0.000 2.268 273 N HA 0.083 4.823 4.740 0.001 0.000 0.204 273 N C -0.351 175.117 175.510 -0.070 0.000 1.124 273 N CA 0.135 53.107 53.050 -0.131 0.000 0.838 273 N CB 0.143 38.576 38.487 -0.090 0.000 0.994 273 N HN 0.432 nan 8.380 nan 0.000 0.489 274 R N 0.140 120.595 120.500 -0.075 0.000 3.651 274 R HA -0.151 4.189 4.340 0.001 0.000 0.292 274 R C 0.467 176.759 176.300 -0.012 0.000 1.161 274 R CA 0.381 56.470 56.100 -0.019 0.000 0.787 274 R CB -1.535 28.773 30.300 0.014 0.000 1.249 274 R HN 0.241 nan 8.270 nan 0.000 0.476 275 Q N -0.204 119.591 119.800 -0.008 0.000 2.389 275 Q HA 0.063 4.403 4.340 0.001 0.000 0.204 275 Q C 1.231 177.250 176.000 0.032 0.000 0.944 275 Q CA 1.410 57.224 55.803 0.018 0.000 0.908 275 Q CB 0.592 29.349 28.738 0.031 0.000 1.002 275 Q HN 0.470 nan 8.270 nan 0.000 0.493 276 V N -3.606 116.318 119.914 0.018 0.000 3.160 276 V HA 0.425 4.545 4.120 0.001 0.000 0.310 276 V C 0.068 176.132 176.094 -0.049 0.000 1.181 276 V CA -0.879 61.429 62.300 0.014 0.000 1.047 276 V CB 2.088 33.928 31.823 0.028 0.000 1.068 276 V HN -0.197 nan 8.190 nan 0.000 0.441 277 D N -0.024 120.329 120.400 -0.077 0.000 2.338 277 D HA 0.244 4.885 4.640 0.001 0.000 0.208 277 D C -0.422 175.524 176.300 -0.591 0.000 0.997 277 D CA 1.390 55.201 54.000 -0.315 0.000 0.880 277 D CB 0.660 41.295 40.800 -0.275 0.000 0.980 277 D HN 0.501 nan 8.370 nan 0.000 0.509 278 F N 0.903 120.754 119.950 -0.166 0.000 2.547 278 F HA 0.355 4.882 4.527 0.001 0.000 0.316 278 F C -0.007 175.629 175.800 -0.273 0.000 1.121 278 F CA -0.960 56.900 58.000 -0.232 0.000 0.911 278 F CB 2.167 40.971 39.000 -0.327 0.000 1.179 278 F HN -0.320 nan 8.300 nan 0.000 0.443 279 I N 3.976 124.476 120.570 -0.116 0.000 2.353 279 I HA 0.340 4.510 4.170 0.001 0.000 0.293 279 I C 0.501 176.477 176.117 -0.234 0.000 0.992 279 I CA -0.417 60.774 61.300 -0.180 0.000 1.268 279 I CB 1.595 39.470 38.000 -0.209 0.000 1.387 279 I HN 0.623 nan 8.210 nan 0.000 0.478 280 R N 3.965 124.342 120.500 -0.206 0.000 2.700 280 R HA 0.227 4.568 4.340 0.001 0.000 0.377 280 R C -0.282 176.017 176.300 -0.001 0.000 1.130 280 R CA -0.310 55.723 56.100 -0.113 0.000 1.055 280 R CB 0.008 30.212 30.300 -0.159 0.000 1.387 280 R HN 0.538 nan 8.270 nan 0.000 0.580 281 C N 0.817 120.153 119.300 0.061 0.000 2.727 281 C HA 0.029 4.489 4.460 0.001 0.000 0.401 281 C C 1.149 176.340 174.990 0.334 0.000 1.294 281 C CA -0.079 59.042 59.018 0.173 0.000 2.134 281 C CB -0.322 27.540 27.740 0.203 0.000 2.724 281 C HN 0.466 nan 8.230 nan 0.000 0.677 282 H N 0.290 119.453 119.070 0.154 0.000 2.604 282 H HA 0.286 4.842 4.556 0.001 0.000 0.306 282 H C 0.772 176.114 175.328 0.024 0.000 1.075 282 H CA -0.210 55.926 56.048 0.145 0.000 1.357 282 H CB 0.836 30.683 29.762 0.142 0.000 1.426 282 H HN 0.401 nan 8.280 nan 0.000 0.470 283 V N 3.258 123.035 119.914 -0.228 0.000 2.332 283 V HA -0.284 3.836 4.120 0.001 0.000 0.248 283 V C 2.210 178.271 176.094 -0.055 0.000 1.055 283 V CA 2.319 64.430 62.300 -0.315 0.000 1.038 283 V CB -0.627 30.837 31.823 -0.599 0.000 0.651 283 V HN 0.935 nan 8.190 nan 0.000 0.450 284 S N -1.123 114.632 115.700 0.091 0.000 2.481 284 S HA -0.173 4.298 4.470 0.001 0.000 0.231 284 S C 1.802 176.508 174.600 0.176 0.000 0.996 284 S CA 0.731 59.032 58.200 0.169 0.000 0.942 284 S CB -0.269 63.047 63.200 0.194 0.000 0.768 284 S HN 0.569 nan 8.310 nan 0.000 0.520 285 Q N 1.258 121.184 119.800 0.210 0.000 2.245 285 Q HA 0.141 4.481 4.340 0.001 0.000 0.201 285 Q C 2.132 178.226 176.000 0.157 0.000 0.955 285 Q CA 1.149 57.006 55.803 0.091 0.000 0.870 285 Q CB -0.294 28.478 28.738 0.057 0.000 0.945 285 Q HN 0.946 nan 8.270 nan 0.000 0.461 286 I N -4.566 116.123 120.570 0.200 0.000 3.793 286 I HA 0.355 4.526 4.170 0.001 0.000 0.315 286 I C 0.906 177.218 176.117 0.326 0.000 1.275 286 I CA 0.756 62.225 61.300 0.282 0.000 1.214 286 I CB 0.283 38.428 38.000 0.241 0.000 1.018 286 I HN 0.108 nan 8.210 nan 0.000 0.439 287 G N 0.590 109.556 108.800 0.278 0.000 2.154 287 G HA2 0.154 4.115 3.960 0.001 0.000 0.186 287 G HA3 0.154 4.115 3.960 0.001 0.000 0.186 287 G C 0.526 175.695 174.900 0.448 0.000 1.000 287 G CA -0.356 44.999 45.100 0.424 0.000 0.664 287 G HN 1.470 nan 8.290 nan 0.000 0.513 288 G N -1.141 107.773 108.800 0.190 0.000 2.498 288 G HA2 0.101 4.061 3.960 0.001 0.000 0.651 288 G HA3 0.101 4.061 3.960 0.001 0.000 0.651 288 G C 0.822 175.675 174.900 -0.077 0.000 1.284 288 G CA -0.088 45.075 45.100 0.105 0.000 0.950 288 G HN 0.921 nan 8.290 nan 0.000 0.511 289 I N 0.538 121.049 120.570 -0.098 0.000 2.151 289 I HA -0.219 3.952 4.170 0.001 0.000 0.243 289 I C 3.128 179.043 176.117 -0.336 0.000 1.080 289 I CA 2.435 63.546 61.300 -0.316 0.000 1.339 289 I CB -0.696 37.021 38.000 -0.472 0.000 1.039 289 I HN 0.715 nan 8.210 nan 0.000 0.409 290 T N 1.545 116.024 114.554 -0.125 0.000 2.624 290 T HA -0.141 4.209 4.350 0.001 0.000 0.268 290 T C -0.434 173.979 174.700 -0.478 0.000 1.041 290 T CA 2.081 64.036 62.100 -0.241 0.000 1.159 290 T CB -1.449 67.213 68.868 -0.344 0.000 0.863 290 T HN 0.346 nan 8.240 nan 0.000 0.434 291 P HA 0.135 nan 4.420 nan 0.000 0.222 291 P C 1.353 178.518 177.300 -0.226 0.000 1.153 291 P CA 1.092 63.959 63.100 -0.387 0.000 0.798 291 P CB -0.156 31.444 31.700 -0.167 0.000 0.796 292 A N 0.434 123.082 122.820 -0.287 0.000 1.898 292 A HA -0.120 4.200 4.320 0.001 0.000 0.216 292 A C 2.377 179.868 177.584 -0.156 0.000 1.181 292 A CA 1.224 53.075 52.037 -0.311 0.000 0.620 292 A CB -1.609 16.961 19.000 -0.716 0.000 0.819 292 A HN 0.100 nan 8.150 nan 0.000 0.442 293 L N -0.510 120.532 121.223 -0.301 0.000 2.012 293 L HA -0.254 4.087 4.340 0.001 0.000 0.210 293 L C 2.605 179.388 176.870 -0.144 0.000 1.073 293 L CA 1.968 56.635 54.840 -0.289 0.000 0.748 293 L CB -0.476 41.305 42.059 -0.463 0.000 0.891 293 L HN 0.358 nan 8.230 nan 0.000 0.431 294 K N -0.369 119.950 120.400 -0.134 0.000 2.057 294 K HA -0.184 4.136 4.320 0.001 0.000 0.206 294 K C 2.044 178.632 176.600 -0.019 0.000 1.050 294 K CA 1.088 57.337 56.287 -0.064 0.000 0.935 294 K CB -0.313 32.149 32.500 -0.063 0.000 0.715 294 K HN 0.093 nan 8.250 nan 0.000 0.439 295 L N 1.115 122.318 121.223 -0.034 0.000 2.093 295 L HA -0.030 4.311 4.340 0.001 0.000 0.208 295 L C 2.120 178.963 176.870 -0.045 0.000 1.085 295 L CA 1.835 56.627 54.840 -0.080 0.000 0.755 295 L CB -0.976 40.951 42.059 -0.220 0.000 0.904 295 L HN 0.179 nan 8.230 nan 0.000 0.435 296 G N -1.521 107.299 108.800 0.035 0.000 2.442 296 G HA2 -0.268 3.693 3.960 0.001 0.000 0.219 296 G HA3 -0.268 3.693 3.960 0.001 0.000 0.219 296 G C 1.600 176.483 174.900 -0.028 0.000 1.141 296 G CA 0.960 46.051 45.100 -0.015 0.000 0.763 296 G HN 0.480 nan 8.290 nan 0.000 0.554 297 S N 0.001 115.691 115.700 -0.016 0.000 2.387 297 S HA -0.047 4.423 4.470 0.001 0.000 0.226 297 S C 2.142 176.749 174.600 0.011 0.000 1.026 297 S CA 0.929 59.123 58.200 -0.010 0.000 0.972 297 S CB -0.208 62.985 63.200 -0.013 0.000 0.814 297 S HN 0.275 nan 8.310 nan 0.000 0.477 298 L N 1.484 122.734 121.223 0.045 0.000 2.017 298 L HA -0.090 4.250 4.340 0.001 0.000 0.208 298 L C 2.286 179.260 176.870 0.173 0.000 1.073 298 L CA 1.747 56.669 54.840 0.136 0.000 0.745 298 L CB -1.026 41.131 42.059 0.163 0.000 0.894 298 L HN 0.311 nan 8.230 nan 0.000 0.432 299 C N -0.360 118.983 119.300 0.071 0.000 2.413 299 C HA -0.138 4.323 4.460 0.001 0.000 0.276 299 C C 3.013 178.025 174.990 0.037 0.000 1.248 299 C CA 0.721 59.767 59.018 0.046 0.000 1.742 299 C CB -1.628 26.063 27.740 -0.082 0.000 2.017 299 C HN 0.736 nan 8.230 nan 0.000 0.481 300 A N 0.453 123.271 122.820 -0.003 0.000 1.933 300 A HA 0.055 4.375 4.320 0.001 0.000 0.218 300 A C 2.372 179.924 177.584 -0.052 0.000 1.175 300 A CA 1.992 54.020 52.037 -0.015 0.000 0.628 300 A CB -0.901 18.099 19.000 -0.001 0.000 0.814 300 A HN 0.597 nan 8.150 nan 0.000 0.444 301 A N -1.546 121.211 122.820 -0.105 0.000 1.986 301 A HA -0.055 4.266 4.320 0.001 0.000 0.220 301 A C 1.518 178.836 177.584 -0.444 0.000 1.171 301 A CA 1.586 53.439 52.037 -0.306 0.000 0.640 301 A CB -0.600 18.120 19.000 -0.467 0.000 0.811 301 A HN 0.510 nan 8.150 nan 0.000 0.451 302 F N -1.355 118.583 119.950 -0.021 0.000 2.654 302 F HA 0.406 4.934 4.527 0.001 0.000 0.303 302 F C 1.646 177.421 175.800 -0.043 0.000 1.099 302 F CA 0.239 58.225 58.000 -0.023 0.000 1.270 302 F CB 0.289 39.282 39.000 -0.011 0.000 1.024 302 F HN 0.322 nan 8.300 nan 0.000 0.548 303 G N 0.813 109.636 108.800 0.039 0.000 2.143 303 G HA2 -0.251 3.710 3.960 0.001 0.000 0.248 303 G HA3 -0.251 3.710 3.960 0.001 0.000 0.248 303 G C -0.053 174.812 174.900 -0.058 0.000 0.991 303 G CA 0.173 45.267 45.100 -0.010 0.000 0.689 303 G HN 0.153 nan 8.290 nan 0.000 0.522 304 V N 1.135 121.021 119.914 -0.046 0.000 2.509 304 V HA 0.537 4.657 4.120 0.001 0.000 0.284 304 V C 1.075 177.059 176.094 -0.184 0.000 1.047 304 V CA -0.608 61.614 62.300 -0.132 0.000 0.952 304 V CB 1.465 33.248 31.823 -0.067 0.000 0.988 304 V HN 0.389 nan 8.190 nan 0.000 0.469 305 R N 3.140 123.456 120.500 -0.307 0.000 2.607 305 R HA 0.682 5.023 4.340 0.001 0.000 0.261 305 R C -0.975 175.197 176.300 -0.214 0.000 1.051 305 R CA -0.814 55.126 56.100 -0.267 0.000 1.110 305 R CB 1.603 31.681 30.300 -0.371 0.000 1.158 305 R HN 0.540 nan 8.270 nan 0.000 0.543 306 I N 0.498 120.950 120.570 -0.198 0.000 2.441 306 I HA 0.376 4.546 4.170 0.001 0.000 0.295 306 I C -0.342 175.631 176.117 -0.240 0.000 0.994 306 I CA -0.378 60.676 61.300 -0.410 0.000 1.144 306 I CB 2.089 39.654 38.000 -0.726 0.000 1.314 306 I HN 0.591 nan 8.210 nan 0.000 0.445 307 A N 6.060 128.727 122.820 -0.256 0.000 3.127 307 A HA 0.397 4.717 4.320 0.001 0.000 0.319 307 A C -1.303 176.275 177.584 -0.009 0.000 1.104 307 A CA -0.469 51.558 52.037 -0.016 0.000 0.802 307 A CB -0.049 19.063 19.000 0.188 0.000 1.193 307 A HN 0.718 nan 8.150 nan 0.000 0.479 308 W N 0.890 122.215 121.300 0.042 0.000 2.231 308 W HA 0.239 4.899 4.660 0.001 0.000 0.341 308 W C 1.065 177.600 176.519 0.026 0.000 1.298 308 W CA 0.340 57.678 57.345 -0.011 0.000 1.266 308 W CB 0.286 29.700 29.460 -0.077 0.000 1.172 308 W HN 0.725 nan 8.180 nan 0.000 0.568 309 H N 2.144 121.327 119.070 0.188 0.000 3.046 309 H HA 0.125 4.681 4.556 0.001 0.000 0.303 309 H C -0.215 175.102 175.328 -0.019 0.000 1.002 309 H CA 0.587 56.699 56.048 0.106 0.000 1.460 309 H CB 0.459 30.321 29.762 0.165 0.000 1.493 309 H HN 0.287 nan 8.280 nan 0.000 0.559 310 T N 9.040 123.419 114.554 -0.291 0.000 3.542 310 T HA 0.211 4.561 4.350 0.001 0.000 0.276 310 T C -2.692 171.803 174.700 -0.343 0.000 1.412 310 T CA -1.026 60.892 62.100 -0.303 0.000 1.664 310 T CB 0.721 69.480 68.868 -0.181 0.000 0.863 310 T HN 0.532 nan 8.240 nan 0.000 0.661 311 P HA 0.229 nan 4.420 nan 0.000 0.289 311 P C 1.141 178.291 177.300 -0.250 0.000 1.299 311 P CA -0.413 62.468 63.100 -0.365 0.000 0.766 311 P CB 0.738 32.201 31.700 -0.395 0.000 1.226 312 S N -1.540 114.017 115.700 -0.237 0.000 2.428 312 S HA -0.100 4.370 4.470 0.001 0.000 0.230 312 S C 0.742 175.153 174.600 -0.315 0.000 1.014 312 S CA 0.569 58.654 58.200 -0.191 0.000 0.957 312 S CB -1.148 62.022 63.200 -0.050 0.000 0.784 312 S HN 0.590 nan 8.310 nan 0.000 0.499 313 D N 1.521 121.600 120.400 -0.535 0.000 2.558 313 D HA 0.427 5.068 4.640 0.001 0.000 0.221 313 D C -0.202 176.034 176.300 -0.107 0.000 1.143 313 D CA -0.148 53.598 54.000 -0.424 0.000 1.010 313 D CB -0.019 40.526 40.800 -0.425 0.000 1.068 313 D HN 0.484 nan 8.370 nan 0.000 0.511 314 I N 0.198 120.724 120.570 -0.073 0.000 2.882 314 I HA 0.174 4.344 4.170 0.001 0.000 0.298 314 I C -0.464 175.591 176.117 -0.103 0.000 1.462 314 I CA -0.524 60.751 61.300 -0.041 0.000 1.000 314 I CB 2.323 40.267 38.000 -0.093 0.000 1.340 314 I HN 0.174 nan 8.210 nan 0.000 0.462 315 T N 1.860 116.338 114.554 -0.127 0.000 2.816 315 T HA 0.438 4.788 4.350 0.001 0.000 0.282 315 T C -2.240 172.202 174.700 -0.430 0.000 0.993 315 T CA -1.406 60.479 62.100 -0.357 0.000 0.994 315 T CB 1.202 69.909 68.868 -0.269 0.000 1.025 315 T HN 0.357 nan 8.240 nan 0.000 0.529 316 P HA 0.072 nan 4.420 nan 0.000 0.220 316 P C 1.498 178.654 177.300 -0.239 0.000 1.148 316 P CA 0.669 63.513 63.100 -0.427 0.000 0.803 316 P CB -0.177 31.253 31.700 -0.450 0.000 0.782 317 I N -0.823 119.633 120.570 -0.190 0.000 2.208 317 I HA -0.202 3.969 4.170 0.001 0.000 0.245 317 I C 2.480 178.569 176.117 -0.047 0.000 1.097 317 I CA 1.930 63.221 61.300 -0.016 0.000 1.363 317 I CB -1.217 36.834 38.000 0.085 0.000 1.051 317 I HN 0.012 nan 8.210 nan 0.000 0.413 318 G N 0.264 109.010 108.800 -0.090 0.000 2.408 318 G HA2 -0.142 3.819 3.960 0.001 0.000 0.217 318 G HA3 -0.142 3.819 3.960 0.001 0.000 0.217 318 G C 1.717 176.515 174.900 -0.170 0.000 1.150 318 G CA 0.693 45.724 45.100 -0.116 0.000 0.776 318 G HN 0.230 nan 8.290 nan 0.000 0.542 319 V N 1.680 121.475 119.914 -0.198 0.000 2.255 319 V HA -0.192 3.928 4.120 0.001 0.000 0.247 319 V C 3.343 179.273 176.094 -0.273 0.000 1.051 319 V CA 2.189 64.337 62.300 -0.253 0.000 1.018 319 V CB -0.964 30.704 31.823 -0.257 0.000 0.641 319 V HN 0.463 nan 8.190 nan 0.000 0.445 320 A N -0.487 122.215 122.820 -0.197 0.000 1.933 320 A HA -0.158 4.163 4.320 0.001 0.000 0.218 320 A C 2.391 179.944 177.584 -0.052 0.000 1.175 320 A CA 1.961 53.898 52.037 -0.168 0.000 0.628 320 A CB -0.699 18.276 19.000 -0.041 0.000 0.814 320 A HN 0.335 nan 8.150 nan 0.000 0.444 321 V N 0.998 120.919 119.914 0.012 0.000 2.332 321 V HA -0.281 3.840 4.120 0.001 0.000 0.248 321 V C 2.248 178.333 176.094 -0.015 0.000 1.055 321 V CA 2.262 64.600 62.300 0.064 0.000 1.038 321 V CB -0.958 30.851 31.823 -0.023 0.000 0.651 321 V HN 0.569 nan 8.190 nan 0.000 0.450 322 N N -0.017 118.604 118.700 -0.132 0.000 2.244 322 N HA -0.033 4.707 4.740 0.001 0.000 0.183 322 N C 1.683 177.164 175.510 -0.048 0.000 1.016 322 N CA 1.281 54.261 53.050 -0.117 0.000 0.866 322 N CB -0.317 38.093 38.487 -0.128 0.000 0.980 322 N HN 0.456 nan 8.380 nan 0.000 0.430 323 I N 0.584 121.042 120.570 -0.187 0.000 2.179 323 I HA -0.278 3.893 4.170 0.001 0.000 0.242 323 I C 2.120 178.173 176.117 -0.108 0.000 1.088 323 I CA 1.098 62.257 61.300 -0.236 0.000 1.357 323 I CB -0.368 37.377 38.000 -0.426 0.000 1.051 323 I HN 0.249 nan 8.210 nan 0.000 0.409 324 H N 0.890 119.967 119.070 0.013 0.000 2.319 324 H HA -0.149 4.407 4.556 0.001 0.000 0.299 324 H C 2.457 177.951 175.328 0.277 0.000 1.092 324 H CA 1.606 57.733 56.048 0.133 0.000 1.302 324 H CB -0.483 29.330 29.762 0.085 0.000 1.373 324 H HN 0.320 nan 8.280 nan 0.000 0.497 325 L N 0.417 121.863 121.223 0.372 0.000 2.042 325 L HA -0.204 4.136 4.340 0.001 0.000 0.210 325 L C 2.098 179.134 176.870 0.278 0.000 1.076 325 L CA 1.357 56.373 54.840 0.293 0.000 0.749 325 L CB -0.452 41.694 42.059 0.145 0.000 0.893 325 L HN 0.293 nan 8.230 nan 0.000 0.432 326 N N -0.497 118.338 118.700 0.225 0.000 2.331 326 N HA -0.092 4.649 4.740 0.001 0.000 0.180 326 N C 1.780 177.347 175.510 0.096 0.000 1.019 326 N CA 0.458 53.603 53.050 0.159 0.000 0.881 326 N CB 0.222 38.780 38.487 0.118 0.000 0.972 326 N HN 0.192 nan 8.380 nan 0.000 0.435 327 I N 0.954 121.567 120.570 0.072 0.000 2.353 327 I HA -0.159 4.012 4.170 0.001 0.000 0.248 327 I C 1.997 178.185 176.117 0.119 0.000 1.119 327 I CA 1.233 62.539 61.300 0.010 0.000 1.417 327 I CB -0.988 36.882 38.000 -0.216 0.000 1.078 327 I HN 0.211 nan 8.210 nan 0.000 0.421 328 N N 0.819 119.666 118.700 0.244 0.000 2.251 328 N HA -0.027 4.713 4.740 0.001 0.000 0.181 328 N C 0.707 176.332 175.510 0.191 0.000 1.019 328 N CA 0.408 53.628 53.050 0.283 0.000 0.862 328 N CB 0.002 38.753 38.487 0.440 0.000 0.992 328 N HN 0.128 nan 8.380 nan 0.000 0.429 329 L N 1.257 122.572 121.223 0.153 0.000 2.418 329 L HA 0.057 4.398 4.340 0.001 0.000 0.274 329 L C 1.196 178.127 176.870 0.100 0.000 1.135 329 L CA -0.106 54.797 54.840 0.105 0.000 0.870 329 L CB 0.684 42.791 42.059 0.079 0.000 1.154 329 L HN 0.401 nan 8.230 nan 0.000 0.462 330 H N 3.667 122.753 119.070 0.027 0.000 2.457 330 H HA -0.145 4.412 4.556 0.001 0.000 0.297 330 H C 1.582 176.912 175.328 0.004 0.000 1.092 330 H CA 2.013 58.074 56.048 0.021 0.000 1.309 330 H CB 0.321 30.090 29.762 0.013 0.000 1.382 330 H HN 0.717 nan 8.280 nan 0.000 0.535 331 N N 0.403 119.091 118.700 -0.019 0.000 2.314 331 N HA 0.097 4.837 4.740 0.001 0.000 0.200 331 N C -0.102 175.345 175.510 -0.105 0.000 1.135 331 N CA 0.488 53.485 53.050 -0.089 0.000 0.835 331 N CB -0.049 38.407 38.487 -0.052 0.000 0.989 331 N HN 0.325 nan 8.380 nan 0.000 0.478 332 A N -0.033 122.740 122.820 -0.077 0.000 2.440 332 A HA 0.626 4.946 4.320 0.001 0.000 0.251 332 A C 1.048 178.632 177.584 -0.001 0.000 1.089 332 A CA 0.079 52.081 52.037 -0.059 0.000 0.779 332 A CB 0.538 19.540 19.000 0.002 0.000 1.022 332 A HN 0.379 nan 8.150 nan 0.000 0.492 333 A N 2.433 125.292 122.820 0.065 0.000 1.970 333 A HA 0.645 4.965 4.320 0.001 0.000 0.204 333 A C 0.577 178.245 177.584 0.141 0.000 1.325 333 A CA 0.851 52.994 52.037 0.177 0.000 0.767 333 A CB 0.113 19.388 19.000 0.459 0.000 0.949 333 A HN 1.082 nan 8.150 nan 0.000 0.481 334 I N -1.040 119.610 120.570 0.132 0.000 2.800 334 I HA 0.255 4.425 4.170 0.001 0.000 0.294 334 I C -1.984 174.216 176.117 0.139 0.000 1.538 334 I CA -0.490 60.856 61.300 0.076 0.000 1.010 334 I CB 2.172 40.158 38.000 -0.023 0.000 1.381 334 I HN 0.282 nan 8.210 nan 0.000 0.462 335 Q N 5.665 125.527 119.800 0.105 0.000 2.368 335 Q HA 0.298 4.639 4.340 0.001 0.000 0.263 335 Q C -0.682 175.258 176.000 -0.100 0.000 1.009 335 Q CA -0.524 55.324 55.803 0.075 0.000 0.818 335 Q CB 1.451 30.264 28.738 0.125 0.000 1.239 335 Q HN 0.584 nan 8.270 nan 0.000 0.464 336 E N 3.150 123.143 120.200 -0.345 0.000 2.502 336 E HA -0.095 4.256 4.350 0.001 0.000 0.261 336 E C -0.998 175.365 176.600 -0.396 0.000 0.974 336 E CA 0.403 56.249 56.400 -0.923 0.000 0.936 336 E CB 0.490 29.873 29.700 -0.528 0.000 0.926 336 E HN 0.485 nan 8.360 nan 0.000 0.459 337 N N 3.629 122.107 118.700 -0.369 0.000 2.336 337 N HA 0.378 5.118 4.740 0.001 0.000 0.290 337 N C -1.988 173.501 175.510 -0.036 0.000 1.058 337 N CA -0.565 52.458 53.050 -0.046 0.000 0.865 337 N CB 1.060 39.644 38.487 0.162 0.000 1.581 337 N HN 0.330 nan 8.380 nan 0.000 0.480 338 I N 1.461 122.039 120.570 0.013 0.000 2.466 338 I HA 0.317 4.487 4.170 0.001 0.000 0.289 338 I C 0.346 176.501 176.117 0.064 0.000 1.026 338 I CA -0.553 60.778 61.300 0.052 0.000 1.078 338 I CB 1.874 39.887 38.000 0.023 0.000 1.249 338 I HN 0.464 nan 8.210 nan 0.000 0.429 339 E N 4.642 124.882 120.200 0.067 0.000 2.408 339 E HA 0.391 4.741 4.350 0.001 0.000 0.259 339 E C -0.762 175.867 176.600 0.049 0.000 1.110 339 E CA 0.073 56.511 56.400 0.063 0.000 0.929 339 E CB 0.857 30.586 29.700 0.049 0.000 0.971 339 E HN 0.389 nan 8.360 nan 0.000 0.438 340 I N 2.338 122.934 120.570 0.043 0.000 2.404 340 I HA 0.167 4.338 4.170 0.001 0.000 0.293 340 I C 0.116 176.249 176.117 0.028 0.000 0.992 340 I CA -0.649 60.668 61.300 0.028 0.000 1.149 340 I CB 1.512 39.520 38.000 0.012 0.000 1.315 340 I HN 0.580 nan 8.210 nan 0.000 0.446 341 N N 3.682 122.395 118.700 0.021 0.000 2.445 341 N HA 0.088 4.828 4.740 0.001 0.000 0.264 341 N C 0.290 175.808 175.510 0.013 0.000 1.227 341 N CA -0.536 52.523 53.050 0.015 0.000 0.963 341 N CB 0.931 39.421 38.487 0.005 0.000 1.188 341 N HN 0.437 nan 8.380 nan 0.000 0.491 342 D N 0.301 120.708 120.400 0.011 0.000 2.158 342 D HA -0.189 4.451 4.640 0.001 0.000 0.197 342 D C 1.089 177.384 176.300 -0.008 0.000 0.995 342 D CA 1.332 55.338 54.000 0.011 0.000 0.846 342 D CB -0.457 40.352 40.800 0.015 0.000 0.941 342 D HN 0.579 nan 8.370 nan 0.000 0.456 343 N N -0.193 118.483 118.700 -0.040 0.000 2.120 343 N HA -0.095 4.645 4.740 0.001 0.000 0.188 343 N C 1.658 177.054 175.510 -0.191 0.000 1.024 343 N CA 1.242 54.211 53.050 -0.134 0.000 0.852 343 N CB -0.416 37.976 38.487 -0.159 0.000 1.003 343 N HN 0.107 nan 8.380 nan 0.000 0.424 344 T N 0.134 114.645 114.554 -0.072 0.000 2.833 344 T HA -0.039 4.311 4.350 0.001 0.000 0.269 344 T C 1.760 176.547 174.700 0.145 0.000 1.054 344 T CA 0.872 63.008 62.100 0.060 0.000 1.135 344 T CB -0.054 68.859 68.868 0.076 0.000 0.869 344 T HN 0.252 nan 8.240 nan 0.000 0.466 345 R N 0.028 120.571 120.500 0.073 0.000 2.280 345 R HA 0.071 4.411 4.340 0.001 0.000 0.207 345 R C 2.324 178.659 176.300 0.059 0.000 1.043 345 R CA 0.442 56.597 56.100 0.092 0.000 1.006 345 R CB -0.479 29.858 30.300 0.062 0.000 0.885 345 R HN 0.387 nan 8.270 nan 0.000 0.467 346 C N -0.662 118.644 119.300 0.011 0.000 2.450 346 C HA 0.008 4.469 4.460 0.001 0.000 0.279 346 C C 2.411 177.387 174.990 -0.023 0.000 1.335 346 C CA 0.291 59.317 59.018 0.013 0.000 1.749 346 C CB -0.293 27.476 27.740 0.047 0.000 1.963 346 C HN 0.258 nan 8.230 nan 0.000 0.501 347 V N -1.179 118.683 119.914 -0.088 0.000 2.500 347 V HA 0.115 4.235 4.120 0.001 0.000 0.243 347 V C 0.383 176.225 176.094 -0.421 0.000 1.039 347 V CA 1.118 63.240 62.300 -0.296 0.000 1.053 347 V CB -0.351 31.195 31.823 -0.461 0.000 0.695 347 V HN 0.351 nan 8.190 nan 0.000 0.463 348 F N 0.512 120.457 119.950 -0.009 0.000 2.480 348 F HA 0.607 5.135 4.527 0.001 0.000 0.329 348 F C 0.461 176.274 175.800 0.022 0.000 1.091 348 F CA -0.526 57.482 58.000 0.013 0.000 0.972 348 F CB 1.709 40.718 39.000 0.015 0.000 1.150 348 F HN -0.040 nan 8.300 nan 0.000 0.467 349 S N 0.215 116.046 115.700 0.219 0.000 2.607 349 S HA 0.735 5.205 4.470 0.001 0.000 0.303 349 S C 0.307 174.994 174.600 0.144 0.000 1.086 349 S CA -0.311 57.976 58.200 0.145 0.000 0.995 349 S CB 1.579 64.836 63.200 0.095 0.000 1.084 349 S HN 1.589 nan 8.310 nan 0.000 0.507 350 G N 0.738 109.602 108.800 0.106 0.000 2.160 350 G HA2 -0.195 3.766 3.960 0.001 0.000 0.244 350 G HA3 -0.195 3.766 3.960 0.001 0.000 0.244 350 G C -0.125 174.825 174.900 0.083 0.000 1.022 350 G CA -0.016 45.138 45.100 0.090 0.000 0.741 350 G HN 0.867 nan 8.290 nan 0.000 0.508 351 I N 2.161 122.783 120.570 0.085 0.000 2.517 351 I HA 0.201 4.371 4.170 0.001 0.000 0.285 351 I C -1.138 175.023 176.117 0.073 0.000 1.106 351 I CA -1.612 59.725 61.300 0.062 0.000 1.402 351 I CB 0.662 38.699 38.000 0.062 0.000 1.399 351 I HN 0.002 nan 8.210 nan 0.000 0.535 352 P HA 0.297 nan 4.420 nan 0.000 0.278 352 P C -1.012 176.474 177.300 0.310 0.000 1.238 352 P CA -0.388 62.800 63.100 0.147 0.000 0.794 352 P CB 0.931 32.643 31.700 0.020 0.000 0.955 353 E N 0.302 120.700 120.200 0.330 0.000 2.272 353 E HA 0.563 4.913 4.350 0.001 0.000 0.269 353 E C -0.705 175.888 176.600 -0.012 0.000 0.877 353 E CA -1.100 55.427 56.400 0.211 0.000 0.755 353 E CB 2.282 32.030 29.700 0.081 0.000 1.192 353 E HN 0.476 nan 8.360 nan 0.000 0.422 354 A N 2.969 125.498 122.820 -0.486 0.000 2.425 354 A HA 0.284 4.605 4.320 0.001 0.000 0.249 354 A C -0.361 177.021 177.584 -0.336 0.000 1.084 354 A CA 0.074 51.605 52.037 -0.844 0.000 0.781 354 A CB 0.240 18.546 19.000 -1.157 0.000 1.019 354 A HN 0.506 nan 8.150 nan 0.000 0.490 355 K N 1.703 121.992 120.400 -0.184 0.000 2.413 355 K HA 0.285 4.606 4.320 0.001 0.000 0.257 355 K C -0.176 176.416 176.600 -0.013 0.000 0.946 355 K CA -0.685 55.580 56.287 -0.036 0.000 0.823 355 K CB 1.204 33.772 32.500 0.114 0.000 1.109 355 K HN 0.751 nan 8.250 nan 0.000 0.427 356 N N 2.283 120.922 118.700 -0.103 0.000 2.716 356 N HA -0.247 4.493 4.740 0.001 0.000 0.250 356 N C 0.412 175.822 175.510 -0.168 0.000 1.033 356 N CA 1.584 54.580 53.050 -0.089 0.000 0.727 356 N CB -1.029 37.488 38.487 0.051 0.000 0.950 356 N HN 1.029 nan 8.380 nan 0.000 0.541 357 G N -2.700 105.791 108.800 -0.516 0.000 2.157 357 G HA2 -0.256 3.704 3.960 0.001 0.000 0.248 357 G HA3 -0.256 3.704 3.960 0.001 0.000 0.248 357 G C -0.094 174.335 174.900 -0.785 0.000 0.979 357 G CA 0.256 44.904 45.100 -0.753 0.000 0.650 357 G HN 0.423 nan 8.290 nan 0.000 0.529 358 F N -0.972 118.733 119.950 -0.408 0.000 2.588 358 F HA 0.753 5.280 4.527 0.001 0.000 0.310 358 F C -0.270 175.247 175.800 -0.471 0.000 1.082 358 F CA -1.364 56.396 58.000 -0.398 0.000 0.929 358 F CB 1.538 40.237 39.000 -0.501 0.000 1.254 358 F HN -0.065 nan 8.300 nan 0.000 0.455 359 F N 2.286 122.191 119.950 -0.076 0.000 2.415 359 F HA 0.470 4.997 4.527 0.001 0.000 0.348 359 F C -0.409 175.259 175.800 -0.221 0.000 1.119 359 F CA -0.863 57.087 58.000 -0.084 0.000 1.069 359 F CB 0.755 39.713 39.000 -0.069 0.000 1.124 359 F HN 0.287 nan 8.300 nan 0.000 0.472 360 Y N 3.119 123.518 120.300 0.166 0.000 2.374 360 Y HA 0.419 4.970 4.550 0.001 0.000 0.322 360 Y C -1.880 173.986 175.900 -0.057 0.000 1.275 360 Y CA -2.217 55.898 58.100 0.024 0.000 1.307 360 Y CB 0.349 38.807 38.460 -0.005 0.000 1.282 360 Y HN 0.405 nan 8.280 nan 0.000 0.509 361 P HA 0.110 nan 4.420 nan 0.000 0.269 361 P C -0.862 176.386 177.300 -0.088 0.000 1.209 361 P CA 0.188 63.125 63.100 -0.271 0.000 0.776 361 P CB 0.457 31.853 31.700 -0.506 0.000 0.876 362 I N 3.061 123.560 120.570 -0.118 0.000 2.325 362 I HA 0.089 4.259 4.170 0.001 0.000 0.291 362 I C 1.364 177.614 176.117 0.222 0.000 1.019 362 I CA -0.120 61.188 61.300 0.015 0.000 1.302 362 I CB 1.055 38.979 38.000 -0.126 0.000 1.401 362 I HN 0.329 nan 8.210 nan 0.000 0.485 363 E N 3.237 123.543 120.200 0.178 0.000 2.474 363 E HA 0.079 4.429 4.350 0.001 0.000 0.194 363 E C 0.344 177.023 176.600 0.133 0.000 1.041 363 E CA 0.120 56.636 56.400 0.194 0.000 0.874 363 E CB 0.302 30.084 29.700 0.136 0.000 0.914 363 E HN 0.529 nan 8.360 nan 0.000 0.498 364 S N 2.599 118.372 115.700 0.121 0.000 2.585 364 S HA 0.211 4.682 4.470 0.001 0.000 0.273 364 S C -2.331 172.303 174.600 0.057 0.000 1.339 364 S CA -0.989 57.257 58.200 0.076 0.000 1.028 364 S CB 0.635 63.879 63.200 0.074 0.000 0.906 364 S HN -0.051 nan 8.310 nan 0.000 0.528 365 P HA 0.304 nan 4.420 nan 0.000 0.268 365 P C 0.894 178.171 177.300 -0.038 0.000 1.205 365 P CA 1.081 64.164 63.100 -0.028 0.000 0.771 365 P CB 0.237 31.915 31.700 -0.037 0.000 0.858 366 G N 2.215 110.963 108.800 -0.086 0.000 2.528 366 G HA2 -0.309 3.652 3.960 0.001 0.000 0.262 366 G HA3 -0.309 3.652 3.960 0.001 0.000 0.262 366 G C 0.881 175.703 174.900 -0.131 0.000 1.200 366 G CA 0.108 45.149 45.100 -0.098 0.000 0.951 366 G HN 0.435 nan 8.290 nan 0.000 0.566 367 I N 1.754 122.305 120.570 -0.032 0.000 2.584 367 I HA 0.271 4.442 4.170 0.001 0.000 0.255 367 I C 2.379 178.644 176.117 0.246 0.000 1.145 367 I CA 1.569 62.916 61.300 0.078 0.000 1.462 367 I CB -0.247 37.813 38.000 0.101 0.000 1.102 367 I HN 1.917 nan 8.210 nan 0.000 0.433 368 G N 0.937 109.819 108.800 0.137 0.000 2.159 368 G HA2 -0.187 3.773 3.960 0.001 0.000 0.227 368 G HA3 -0.187 3.773 3.960 0.001 0.000 0.227 368 G C 0.057 175.023 174.900 0.110 0.000 0.986 368 G CA -0.089 45.087 45.100 0.127 0.000 0.651 368 G HN 0.150 nan 8.290 nan 0.000 0.523 369 V N 0.382 120.370 119.914 0.123 0.000 2.769 369 V HA 0.796 4.916 4.120 0.001 0.000 0.312 369 V C -0.391 175.812 176.094 0.181 0.000 1.061 369 V CA -0.706 61.685 62.300 0.152 0.000 0.931 369 V CB 2.048 33.965 31.823 0.156 0.000 1.010 369 V HN 0.257 nan 8.190 nan 0.000 0.433 370 D N 1.524 122.043 120.400 0.199 0.000 2.493 370 D HA 0.676 5.316 4.640 0.001 0.000 0.239 370 D C -0.912 175.490 176.300 0.170 0.000 1.049 370 D CA -0.365 53.756 54.000 0.202 0.000 1.008 370 D CB 2.257 43.152 40.800 0.158 0.000 1.398 370 D HN 0.573 nan 8.370 nan 0.000 0.513 371 I N -1.672 118.947 120.570 0.082 0.000 2.740 371 I HA 0.525 4.695 4.170 0.001 0.000 0.303 371 I C -0.725 175.324 176.117 -0.114 0.000 1.044 371 I CA -0.820 60.396 61.300 -0.139 0.000 1.064 371 I CB 2.278 40.114 38.000 -0.275 0.000 1.249 371 I HN -0.001 nan 8.210 nan 0.000 0.433 372 D N 4.088 124.379 120.400 -0.183 0.000 2.428 372 D HA 0.174 4.815 4.640 0.001 0.000 0.221 372 D C 0.511 176.684 176.300 -0.213 0.000 1.123 372 D CA -0.017 53.901 54.000 -0.138 0.000 0.869 372 D CB 1.219 41.963 40.800 -0.094 0.000 1.032 372 D HN 0.674 nan 8.370 nan 0.000 0.506 373 E N 1.991 122.067 120.200 -0.208 0.000 2.347 373 E HA -0.100 4.250 4.350 0.001 0.000 0.196 373 E C 1.018 177.498 176.600 -0.199 0.000 1.008 373 E CA 0.507 56.730 56.400 -0.295 0.000 0.852 373 E CB 0.215 29.792 29.700 -0.204 0.000 0.783 373 E HN 0.533 nan 8.360 nan 0.000 0.505 374 N N 0.615 119.243 118.700 -0.120 0.000 2.270 374 N HA -0.112 4.629 4.740 0.001 0.000 0.181 374 N C 1.589 177.050 175.510 -0.082 0.000 1.016 374 N CA 0.656 53.658 53.050 -0.080 0.000 0.870 374 N CB 0.195 38.653 38.487 -0.049 0.000 0.979 374 N HN 0.045 nan 8.380 nan 0.000 0.431 375 E N 0.746 120.896 120.200 -0.082 0.000 2.190 375 E HA 0.030 4.380 4.350 0.001 0.000 0.191 375 E C 1.944 178.548 176.600 0.005 0.000 0.978 375 E CA 0.090 56.483 56.400 -0.012 0.000 0.839 375 E CB 0.010 29.731 29.700 0.036 0.000 0.787 375 E HN 0.381 nan 8.360 nan 0.000 0.473 376 I N 1.984 122.467 120.570 -0.145 0.000 2.335 376 I HA -0.244 3.926 4.170 0.001 0.000 0.251 376 I C 2.296 178.367 176.117 -0.077 0.000 1.129 376 I CA 0.993 62.183 61.300 -0.183 0.000 1.402 376 I CB 0.005 37.689 38.000 -0.527 0.000 1.069 376 I HN 0.068 nan 8.210 nan 0.000 0.424 377 I N -2.467 118.043 120.570 -0.101 0.000 3.111 377 I HA -0.107 4.064 4.170 0.001 0.000 0.272 377 I C 1.861 177.940 176.117 -0.065 0.000 1.268 377 I CA 0.865 62.145 61.300 -0.032 0.000 1.467 377 I CB -0.507 37.492 38.000 -0.002 0.000 1.087 377 I HN 0.015 nan 8.210 nan 0.000 0.467 378 K N 0.488 120.802 120.400 -0.144 0.000 2.366 378 K HA 0.030 4.350 4.320 0.001 0.000 0.198 378 K C -0.451 175.828 176.600 -0.535 0.000 1.044 378 K CA 0.761 56.833 56.287 -0.357 0.000 0.973 378 K CB 0.035 32.233 32.500 -0.503 0.000 0.767 378 K HN 0.363 nan 8.250 nan 0.000 0.475 379 Y N 1.276 121.571 120.300 -0.008 0.000 2.748 379 Y HA 0.233 4.783 4.550 0.001 0.000 0.359 379 Y C -2.363 173.558 175.900 0.035 0.000 1.030 379 Y CA -2.911 55.197 58.100 0.014 0.000 1.169 379 Y CB 0.559 39.029 38.460 0.016 0.000 1.127 379 Y HN -0.003 nan 8.280 nan 0.000 0.644 380 P HA 0.098 nan 4.420 nan 0.000 0.293 380 P C 0.308 177.691 177.300 0.137 0.000 1.304 380 P CA -0.336 62.834 63.100 0.118 0.000 0.767 380 P CB 1.725 33.469 31.700 0.073 0.000 1.247 381 V N 0.010 120.004 119.914 0.133 0.000 2.901 381 V HA -0.057 4.063 4.120 0.001 0.000 0.307 381 V C 0.242 176.421 176.094 0.143 0.000 1.084 381 V CA 0.662 63.050 62.300 0.147 0.000 1.184 381 V CB -0.541 31.366 31.823 0.140 0.000 0.941 381 V HN 0.436 nan 8.190 nan 0.000 0.493 382 E N 5.357 125.648 120.200 0.151 0.000 2.141 382 E HA 0.212 4.563 4.350 0.001 0.000 0.259 382 E C -1.612 175.084 176.600 0.161 0.000 0.883 382 E CA -0.518 55.959 56.400 0.128 0.000 0.744 382 E CB 1.587 31.332 29.700 0.076 0.000 1.150 382 E HN 0.707 nan 8.360 nan 0.000 0.420 383 Y N 4.238 124.567 120.300 0.048 0.000 2.425 383 Y HA 0.195 4.745 4.550 0.001 0.000 0.347 383 Y C -0.416 175.500 175.900 0.026 0.000 0.976 383 Y CA -0.570 57.560 58.100 0.051 0.000 1.190 383 Y CB 0.419 38.904 38.460 0.042 0.000 1.136 383 Y HN 0.318 nan 8.280 nan 0.000 0.517 384 R N 8.319 128.592 120.500 -0.378 0.000 2.681 384 R HA 0.184 4.524 4.340 0.001 0.000 0.277 384 R C -2.321 173.696 176.300 -0.473 0.000 1.563 384 R CA -1.413 54.463 56.100 -0.373 0.000 1.673 384 R CB 0.764 30.913 30.300 -0.252 0.000 1.258 384 R HN 0.525 nan 8.270 nan 0.000 0.650 385 P HA -0.153 nan 4.420 nan 0.000 0.222 385 P C 0.734 177.830 177.300 -0.339 0.000 1.147 385 P CA 1.069 63.931 63.100 -0.398 0.000 0.790 385 P CB 0.189 31.606 31.700 -0.471 0.000 0.780 386 H N 0.807 119.753 119.070 -0.206 0.000 2.545 386 H HA -0.063 4.494 4.556 0.001 0.000 0.282 386 H C 1.962 177.151 175.328 -0.231 0.000 1.020 386 H CA 1.246 57.205 56.048 -0.147 0.000 1.243 386 H CB -0.256 29.456 29.762 -0.083 0.000 1.377 386 H HN 0.496 nan 8.280 nan 0.000 0.581 387 E N 0.302 120.278 120.200 -0.374 0.000 2.274 387 E HA -0.134 4.216 4.350 0.001 0.000 0.194 387 E C -0.032 176.215 176.600 -0.589 0.000 0.996 387 E CA 0.153 56.225 56.400 -0.546 0.000 0.840 387 E CB -0.192 29.014 29.700 -0.824 0.000 0.772 387 E HN 0.320 nan 8.360 nan 0.000 0.491 388 W N 1.758 123.018 121.300 -0.066 0.000 2.332 388 W HA 0.366 5.026 4.660 0.001 0.000 0.306 388 W C 0.487 176.937 176.519 -0.115 0.000 1.149 388 W CA -0.801 56.503 57.345 -0.068 0.000 1.271 388 W CB 1.440 30.872 29.460 -0.047 0.000 1.243 388 W HN -0.174 nan 8.180 nan 0.000 0.459 389 T N 1.615 116.194 114.554 0.042 0.000 2.572 389 T HA 0.410 4.760 4.350 0.001 0.000 0.244 389 T C -0.750 173.936 174.700 -0.024 0.000 0.860 389 T CA -0.476 61.595 62.100 -0.049 0.000 1.125 389 T CB 1.205 69.947 68.868 -0.210 0.000 1.491 389 T HN 0.380 nan 8.240 nan 0.000 0.532 390 Q N 0.549 120.317 119.800 -0.053 0.000 2.456 390 Q HA 0.625 4.966 4.340 0.001 0.000 0.283 390 Q C -1.724 174.232 176.000 -0.073 0.000 1.084 390 Q CA -0.803 54.968 55.803 -0.053 0.000 0.801 390 Q CB 1.528 30.239 28.738 -0.044 0.000 1.434 390 Q HN 0.435 nan 8.270 nan 0.000 0.419 391 S N 0.913 116.581 115.700 -0.054 0.000 2.437 391 S HA 0.609 5.080 4.470 0.001 0.000 0.305 391 S C -0.528 174.053 174.600 -0.032 0.000 1.109 391 S CA -0.690 57.505 58.200 -0.009 0.000 1.099 391 S CB 0.876 64.109 63.200 0.055 0.000 1.004 391 S HN 0.388 nan 8.310 nan 0.000 0.475 392 R N 1.780 122.139 120.500 -0.234 0.000 2.732 392 R HA 0.588 4.928 4.340 0.001 0.000 0.278 392 R C 0.310 176.399 176.300 -0.352 0.000 0.976 392 R CA -0.811 55.076 56.100 -0.355 0.000 0.963 392 R CB 1.090 30.958 30.300 -0.721 0.000 1.150 392 R HN 0.652 nan 8.270 nan 0.000 0.478 393 I N -1.043 119.337 120.570 -0.316 0.000 3.276 393 I HA 0.337 4.508 4.170 0.001 0.000 0.306 393 I C -1.814 174.295 176.117 -0.013 0.000 1.060 393 I CA -2.359 58.731 61.300 -0.349 0.000 1.133 393 I CB 0.508 38.302 38.000 -0.344 0.000 1.473 393 I HN 0.305 nan 8.210 nan 0.000 0.649 394 P HA -0.101 nan 4.420 nan 0.000 0.225 394 P C 0.463 177.846 177.300 0.139 0.000 1.156 394 P CA 1.059 64.247 63.100 0.146 0.000 0.787 394 P CB -0.113 31.616 31.700 0.047 0.000 0.802 395 D N -1.500 118.954 120.400 0.089 0.000 2.363 395 D HA 0.030 4.670 4.640 0.001 0.000 0.226 395 D C 1.426 177.794 176.300 0.112 0.000 1.020 395 D CA 0.813 54.863 54.000 0.083 0.000 0.892 395 D CB -0.888 39.942 40.800 0.050 0.000 0.900 395 D HN 0.199 nan 8.370 nan 0.000 0.531 396 G N -0.739 108.154 108.800 0.155 0.000 2.179 396 G HA2 -0.240 3.720 3.960 0.001 0.000 0.220 396 G HA3 -0.240 3.720 3.960 0.001 0.000 0.220 396 G C 0.369 175.275 174.900 0.010 0.000 0.990 396 G CA 0.116 45.291 45.100 0.125 0.000 0.646 396 G HN 0.436 nan 8.290 nan 0.000 0.517 397 T N 1.944 116.506 114.554 0.013 0.000 2.902 397 T HA 0.410 4.761 4.350 0.001 0.000 0.301 397 T C 1.085 175.770 174.700 -0.025 0.000 1.012 397 T CA 0.156 62.266 62.100 0.016 0.000 1.151 397 T CB 0.943 69.852 68.868 0.069 0.000 0.946 397 T HN 0.325 nan 8.240 nan 0.000 0.542 398 I N 3.868 124.429 120.570 -0.016 0.000 2.587 398 I HA 0.005 4.176 4.170 0.001 0.000 0.284 398 I C 1.110 177.229 176.117 0.004 0.000 1.134 398 I CA 0.027 61.311 61.300 -0.026 0.000 1.410 398 I CB 0.782 38.771 38.000 -0.017 0.000 1.392 398 I HN 0.498 nan 8.210 nan 0.000 0.545 399 V N 3.837 123.752 119.914 0.001 0.000 3.307 399 V HA 0.075 4.196 4.120 0.001 0.000 0.244 399 V C 0.709 176.800 176.094 -0.005 0.000 1.196 399 V CA 0.999 63.300 62.300 0.002 0.000 1.132 399 V CB 0.513 32.320 31.823 -0.027 0.000 0.875 399 V HN 0.925 nan 8.190 nan 0.000 0.468 400 T N -1.259 113.296 114.554 0.002 0.000 2.754 400 T HA 0.571 4.922 4.350 0.001 0.000 0.296 400 T C -0.801 173.874 174.700 -0.042 0.000 1.205 400 T CA -0.635 61.440 62.100 -0.042 0.000 1.009 400 T CB 2.225 71.053 68.868 -0.067 0.000 1.368 400 T HN 0.299 nan 8.240 nan 0.000 0.509 401 E N -0.042 120.124 120.200 -0.056 0.000 2.391 401 E HA 0.597 4.947 4.350 0.001 0.000 0.255 401 E C 0.408 176.941 176.600 -0.112 0.000 1.187 401 E CA -0.651 55.714 56.400 -0.057 0.000 0.941 401 E CB 0.006 29.680 29.700 -0.043 0.000 1.010 401 E HN 1.036 nan 8.360 nan 0.000 0.458 402 G N -0.578 108.140 108.800 -0.136 0.000 2.680 402 G HA2 0.573 4.533 3.960 0.001 0.000 0.290 402 G HA3 0.573 4.533 3.960 0.001 0.000 0.290 402 G C -1.372 173.391 174.900 -0.229 0.000 1.355 402 G CA -0.873 44.090 45.100 -0.227 0.000 0.903 402 G HN 0.672 nan 8.290 nan 0.000 0.474 403 H N -1.200 117.890 119.070 0.033 0.000 2.928 403 H HA 0.504 5.060 4.556 0.001 0.000 0.371 403 H C -0.961 174.327 175.328 -0.066 0.000 1.186 403 H CA -0.622 55.429 56.048 0.006 0.000 1.134 403 H CB 1.870 31.698 29.762 0.110 0.000 1.824 403 H HN 0.582 nan 8.280 nan 0.000 0.554 404 H N 0.000 119.078 119.070 0.013 0.000 2.539 404 H HA 0.000 4.556 4.556 0.001 0.000 0.296 404 H CA 0.000 56.007 56.048 -0.069 0.000 1.023 404 H CB 0.000 29.698 29.762 -0.106 0.000 1.292 404 H HN 0.000 nan 8.280 nan 0.000 0.496