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_A 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 XXXGSYFDQD 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 -0.009 0.000 1.055 2 S CA 0.000 58.196 58.200 -0.007 0.000 1.107 2 S CB 0.000 63.197 63.200 -0.006 0.000 0.593 3 L N 3.106 124.323 121.223 -0.011 0.000 2.265 3 L HA 0.654 4.989 4.340 -0.010 0.000 0.288 3 L C 0.131 176.993 176.870 -0.014 0.000 1.058 3 L CA 0.326 55.157 54.840 -0.015 0.000 0.809 3 L CB 0.678 42.725 42.059 -0.020 0.000 1.179 3 L HN 0.168 nan 8.230 nan 0.000 0.429 4 E N 5.538 125.730 120.200 -0.012 0.000 2.345 4 E HA 0.329 4.673 4.350 -0.010 0.000 0.259 4 E C -2.300 174.292 176.600 -0.013 0.000 1.117 4 E CA -2.072 54.322 56.400 -0.010 0.000 0.913 4 E CB 0.078 29.773 29.700 -0.007 0.000 1.057 4 E HN 0.478 nan 8.360 nan 0.000 0.432 5 P HA -0.016 nan 4.420 nan 0.000 0.265 5 P C -0.719 176.574 177.300 -0.012 0.000 1.187 5 P CA 0.589 63.682 63.100 -0.012 0.000 0.766 5 P CB 0.318 32.013 31.700 -0.008 0.000 0.820 6 T N 4.694 119.238 114.554 -0.016 0.000 2.801 6 T HA 0.366 4.710 4.350 -0.010 0.000 0.306 6 T C 0.181 174.878 174.700 -0.005 0.000 1.020 6 T CA -0.367 61.726 62.100 -0.012 0.000 0.948 6 T CB -0.044 68.811 68.868 -0.021 0.000 0.962 6 T HN 0.132 nan 8.240 nan 0.000 0.465 7 I N 4.024 124.596 120.570 0.002 0.000 2.342 7 I HA 0.322 4.487 4.170 -0.010 0.000 0.291 7 I C 0.708 176.833 176.117 0.013 0.000 1.010 7 I CA -1.145 60.158 61.300 0.005 0.000 1.308 7 I CB 0.780 38.783 38.000 0.006 0.000 1.400 7 I HN 0.569 nan 8.210 nan 0.000 0.488 8 I N 6.162 126.741 120.570 0.014 0.000 2.598 8 I HA -0.024 4.140 4.170 -0.010 0.000 0.284 8 I C 1.436 177.565 176.117 0.020 0.000 1.140 8 I CA 0.300 61.612 61.300 0.021 0.000 1.420 8 I CB 0.668 38.681 38.000 0.022 0.000 1.387 8 I HN 0.715 nan 8.210 nan 0.000 0.553 9 T N -0.177 114.392 114.554 0.026 0.000 2.969 9 T HA 0.206 4.550 4.350 -0.010 0.000 0.250 9 T C 0.223 174.932 174.700 0.015 0.000 1.021 9 T CA -0.113 61.998 62.100 0.019 0.000 1.003 9 T CB 0.431 69.312 68.868 0.022 0.000 1.040 9 T HN 0.549 nan 8.240 nan 0.000 0.492 10 D N -0.411 120.001 120.400 0.020 0.000 2.653 10 D HA 0.532 5.166 4.640 -0.010 0.000 0.258 10 D C -1.954 174.356 176.300 0.015 0.000 1.252 10 D CA -0.499 53.506 54.000 0.008 0.000 0.777 10 D CB 2.439 43.239 40.800 -0.001 0.000 1.339 10 D HN 0.005 nan 8.370 nan 0.000 0.422 11 V N 2.154 122.068 119.914 0.000 0.000 2.567 11 V HA 0.469 4.583 4.120 -0.010 0.000 0.298 11 V C -0.351 175.724 176.094 -0.033 0.000 1.047 11 V CA -0.587 61.716 62.300 0.006 0.000 0.880 11 V CB 1.451 33.284 31.823 0.018 0.000 1.009 11 V HN 0.418 nan 8.190 nan 0.000 0.429 12 L N 3.756 124.950 121.223 -0.050 0.000 2.330 12 L HA 0.767 5.101 4.340 -0.010 0.000 0.271 12 L C -0.479 176.294 176.870 -0.162 0.000 1.013 12 L CA -0.454 54.290 54.840 -0.159 0.000 0.816 12 L CB 2.099 44.020 42.059 -0.229 0.000 1.287 12 L HN 0.708 nan 8.230 nan 0.000 0.435 13 C N 1.715 120.850 119.300 -0.276 0.000 2.481 13 C HA 0.610 5.064 4.460 -0.010 0.000 0.324 13 C C -1.070 173.744 174.990 -0.293 0.000 1.170 13 C CA -0.580 58.340 59.018 -0.165 0.000 1.361 13 C CB 0.503 28.216 27.740 -0.045 0.000 1.977 13 C HN 0.623 nan 8.230 nan 0.000 0.459 14 Y N 5.475 125.809 120.300 0.055 0.000 2.364 14 Y HA 0.647 5.192 4.550 -0.009 0.000 0.340 14 Y C 0.475 176.426 175.900 0.084 0.000 0.975 14 Y CA -0.686 57.447 58.100 0.054 0.000 1.089 14 Y CB 1.082 39.565 38.460 0.037 0.000 1.192 14 Y HN 0.501 nan 8.280 nan 0.000 0.454 15 I N 2.691 123.401 120.570 0.233 0.000 2.353 15 I HA 0.421 4.585 4.170 -0.010 0.000 0.293 15 I C 0.099 176.345 176.117 0.214 0.000 0.992 15 I CA -0.278 61.145 61.300 0.205 0.000 1.268 15 I CB 1.603 39.695 38.000 0.153 0.000 1.387 15 I HN 0.552 nan 8.210 nan 0.000 0.478 16 T N 5.568 120.252 114.554 0.216 0.000 2.933 16 T HA 0.329 4.673 4.350 -0.010 0.000 0.305 16 T C -0.842 173.983 174.700 0.207 0.000 1.092 16 T CA -0.737 61.485 62.100 0.204 0.000 1.008 16 T CB 1.229 70.194 68.868 0.161 0.000 1.102 16 T HN 0.667 nan 8.240 nan 0.000 0.469 17 K N 5.405 125.927 120.400 0.203 0.000 2.762 17 K HA 0.375 4.689 4.320 -0.010 0.000 0.180 17 K C -1.896 174.783 176.600 0.133 0.000 1.067 17 K CA -2.030 54.357 56.287 0.167 0.000 0.973 17 K CB 1.026 33.616 32.500 0.150 0.000 1.290 17 K HN 0.341 nan 8.250 nan 0.000 0.604 18 P HA -0.042 nan 4.420 nan 0.000 0.225 18 P C -0.105 177.108 177.300 -0.146 0.000 1.156 18 P CA 0.958 63.884 63.100 -0.289 0.000 0.787 18 P CB 0.555 32.028 31.700 -0.379 0.000 0.802 19 D N -1.627 118.756 120.400 -0.030 0.000 3.322 19 D HA 0.143 4.777 4.640 -0.010 0.000 0.154 19 D C 1.406 177.681 176.300 -0.042 0.000 1.217 19 D CA -0.212 53.773 54.000 -0.025 0.000 1.523 19 D CB 0.052 40.846 40.800 -0.009 0.000 1.353 19 D HN -0.359 nan 8.370 nan 0.000 0.208 20 R N -0.255 120.188 120.500 -0.096 0.000 2.280 20 R HA 0.221 4.555 4.340 -0.010 0.000 0.195 20 R C 0.015 175.995 176.300 -0.533 0.000 0.935 20 R CA 0.409 56.316 56.100 -0.321 0.000 1.033 20 R CB -0.122 29.890 30.300 -0.480 0.000 0.964 20 R HN 0.444 nan 8.270 nan 0.000 0.489 21 H N 0.296 119.412 119.070 0.076 0.000 2.851 21 H HA 0.285 4.835 4.556 -0.010 0.000 0.372 21 H C -0.463 174.947 175.328 0.137 0.000 1.158 21 H CA -0.975 55.146 56.048 0.121 0.000 1.159 21 H CB 1.523 31.354 29.762 0.114 0.000 1.757 21 H HN -0.152 nan 8.280 nan 0.000 0.546 22 N N 2.431 121.304 118.700 0.289 0.000 2.438 22 N HA 0.097 4.831 4.740 -0.010 0.000 0.267 22 N C -0.164 175.485 175.510 0.231 0.000 1.222 22 N CA 0.169 53.363 53.050 0.240 0.000 0.930 22 N CB 0.771 39.400 38.487 0.237 0.000 1.083 22 N HN 0.329 nan 8.380 nan 0.000 0.476 23 L N 1.635 122.991 121.223 0.222 0.000 2.334 23 L HA 0.591 4.926 4.340 -0.010 0.000 0.272 23 L C -0.131 176.873 176.870 0.223 0.000 1.020 23 L CA -1.095 53.876 54.840 0.217 0.000 0.812 23 L CB 1.757 43.968 42.059 0.253 0.000 1.264 23 L HN 0.048 nan 8.230 nan 0.000 0.439 24 V N 2.651 122.693 119.914 0.214 0.000 2.483 24 V HA 0.403 4.517 4.120 -0.010 0.000 0.297 24 V C -0.252 175.982 176.094 0.233 0.000 1.027 24 V CA -0.608 61.818 62.300 0.211 0.000 0.855 24 V CB 2.120 34.049 31.823 0.177 0.000 0.995 24 V HN 0.410 nan 8.190 nan 0.000 0.424 25 V N 5.534 125.611 119.914 0.271 0.000 2.459 25 V HA 0.560 4.675 4.120 -0.010 0.000 0.295 25 V C -0.159 176.083 176.094 0.248 0.000 1.029 25 V CA -0.570 61.907 62.300 0.296 0.000 0.874 25 V CB 2.095 34.130 31.823 0.354 0.000 0.985 25 V HN 0.608 nan 8.190 nan 0.000 0.438 26 V N 4.739 124.780 119.914 0.213 0.000 2.513 26 V HA 0.544 4.658 4.120 -0.010 0.000 0.299 26 V C -0.143 176.058 176.094 0.179 0.000 1.035 26 V CA -0.791 61.606 62.300 0.162 0.000 0.889 26 V CB 1.909 33.816 31.823 0.140 0.000 0.988 26 V HN 0.876 nan 8.190 nan 0.000 0.440 27 K N 3.469 123.955 120.400 0.144 0.000 2.376 27 K HA 0.736 5.050 4.320 -0.010 0.000 0.257 27 K C -1.818 174.855 176.600 0.121 0.000 0.939 27 K CA -0.486 55.898 56.287 0.161 0.000 0.809 27 K CB 2.112 34.698 32.500 0.143 0.000 1.121 27 K HN 0.459 nan 8.250 nan 0.000 0.425 28 V N 3.964 123.969 119.914 0.152 0.000 2.417 28 V HA 0.305 4.419 4.120 -0.010 0.000 0.291 28 V C -0.430 175.753 176.094 0.148 0.000 1.024 28 V CA -0.717 61.652 62.300 0.116 0.000 0.861 28 V CB 1.469 33.355 31.823 0.105 0.000 0.985 28 V HN 0.840 nan 8.190 nan 0.000 0.436 29 E N 2.307 122.573 120.200 0.109 0.000 2.222 29 E HA 0.691 5.035 4.350 -0.010 0.000 0.272 29 E C -0.355 176.298 176.600 0.087 0.000 0.982 29 E CA -0.463 56.010 56.400 0.122 0.000 0.842 29 E CB 2.256 31.999 29.700 0.072 0.000 1.144 29 E HN 0.843 nan 8.360 nan 0.000 0.397 30 T N -1.897 112.709 114.554 0.087 0.000 2.901 30 T HA 0.174 4.518 4.350 -0.010 0.000 0.293 30 T C 0.615 175.342 174.700 0.045 0.000 1.084 30 T CA -0.876 61.256 62.100 0.053 0.000 1.008 30 T CB 0.961 69.853 68.868 0.040 0.000 1.170 30 T HN 0.651 nan 8.240 nan 0.000 0.509 31 N N 0.088 118.805 118.700 0.029 0.000 2.585 31 N HA -0.084 4.651 4.740 -0.010 0.000 0.188 31 N C 1.155 176.679 175.510 0.023 0.000 1.102 31 N CA 0.152 53.216 53.050 0.024 0.000 0.920 31 N CB -0.237 38.260 38.487 0.015 0.000 0.963 31 N HN 0.556 nan 8.380 nan 0.000 0.447 32 K N -0.452 119.962 120.400 0.024 0.000 2.444 32 K HA 0.141 4.456 4.320 -0.010 0.000 0.193 32 K C 1.208 177.827 176.600 0.032 0.000 1.024 32 K CA 0.389 56.688 56.287 0.020 0.000 1.077 32 K CB 0.337 32.842 32.500 0.008 0.000 0.833 32 K HN 0.408 nan 8.250 nan 0.000 0.517 33 G N 2.067 110.898 108.800 0.053 0.000 2.507 33 G HA2 -0.329 3.625 3.960 -0.010 0.000 0.240 33 G HA3 -0.329 3.625 3.960 -0.010 0.000 0.240 33 G C 0.415 175.385 174.900 0.116 0.000 1.119 33 G CA 0.138 45.288 45.100 0.084 0.000 0.664 33 G HN 0.274 nan 8.290 nan 0.000 0.516 34 I N 2.069 122.666 120.570 0.045 0.000 2.845 34 I HA 0.347 4.511 4.170 -0.010 0.000 0.296 34 I C 0.815 176.957 176.117 0.041 0.000 1.216 34 I CA 0.257 61.539 61.300 -0.029 0.000 1.438 34 I CB 0.054 38.020 38.000 -0.056 0.000 1.342 34 I HN 0.453 nan 8.210 nan 0.000 0.577 35 Y N 4.125 124.443 120.300 0.031 0.000 2.633 35 Y HA 0.915 5.459 4.550 -0.010 0.000 0.339 35 Y C -0.128 175.802 175.900 0.050 0.000 1.045 35 Y CA -1.400 56.724 58.100 0.041 0.000 1.098 35 Y CB 1.233 39.722 38.460 0.050 0.000 1.296 35 Y HN 0.489 nan 8.280 nan 0.000 0.494 36 G N 1.353 110.303 108.800 0.250 0.000 2.563 36 G HA2 0.669 4.623 3.960 -0.010 0.000 0.302 36 G HA3 0.669 4.623 3.960 -0.010 0.000 0.302 36 G C -2.037 173.033 174.900 0.283 0.000 1.301 36 G CA -1.171 44.033 45.100 0.174 0.000 0.965 36 G HN 0.752 nan 8.290 nan 0.000 0.480 37 L N 0.275 121.644 121.223 0.244 0.000 2.341 37 L HA 0.894 5.228 4.340 -0.010 0.000 0.267 37 L C 0.547 177.538 176.870 0.201 0.000 1.009 37 L CA -0.862 54.125 54.840 0.245 0.000 0.819 37 L CB 2.593 44.817 42.059 0.275 0.000 1.323 37 L HN 0.754 nan 8.230 nan 0.000 0.425 38 G N -0.404 108.516 108.800 0.199 0.000 2.672 38 G HA2 0.505 4.459 3.960 -0.010 0.000 0.292 38 G HA3 0.505 4.459 3.960 -0.010 0.000 0.292 38 G C -2.075 172.928 174.900 0.172 0.000 1.375 38 G CA -0.433 44.771 45.100 0.173 0.000 0.890 38 G HN 0.630 nan 8.290 nan 0.000 0.476 39 C N 1.053 120.436 119.300 0.138 0.000 2.298 39 C HA 0.759 5.214 4.460 -0.010 0.000 0.323 39 C C 1.053 176.129 174.990 0.143 0.000 1.284 39 C CA 0.219 59.317 59.018 0.132 0.000 1.577 39 C CB 0.121 27.907 27.740 0.076 0.000 2.249 39 C HN 1.069 nan 8.230 nan 0.000 0.497 40 A N 4.291 127.207 122.820 0.161 0.000 2.631 40 A HA 0.348 4.663 4.320 -0.010 0.000 0.294 40 A C 0.597 178.288 177.584 0.179 0.000 1.156 40 A CA -0.049 52.086 52.037 0.163 0.000 0.963 40 A CB -0.215 18.879 19.000 0.156 0.000 1.202 40 A HN 0.810 nan 8.150 nan 0.000 0.523 41 T N 1.497 116.158 114.554 0.179 0.000 2.751 41 T HA 0.273 4.617 4.350 -0.010 0.000 0.290 41 T C -0.816 174.002 174.700 0.198 0.000 0.919 41 T CA 0.587 62.797 62.100 0.183 0.000 1.136 41 T CB -0.205 68.757 68.868 0.157 0.000 0.875 41 T HN 0.275 nan 8.240 nan 0.000 0.532 42 F N 5.320 125.270 119.950 0.000 0.000 2.443 42 F HA 0.274 4.795 4.527 -0.010 0.000 0.369 42 F C 1.267 177.029 175.800 -0.062 0.000 1.090 42 F CA -2.399 55.558 58.000 -0.071 0.000 1.129 42 F CB 0.811 39.776 39.000 -0.060 0.000 1.367 42 F HN 0.628 nan 8.300 nan 0.000 0.465 43 Q N 1.896 121.786 119.800 0.149 0.000 2.226 43 Q HA -0.198 4.136 4.340 -0.010 0.000 0.204 43 Q C 0.418 176.329 176.000 -0.148 0.000 0.975 43 Q CA 1.704 57.545 55.803 0.062 0.000 0.866 43 Q CB -0.084 28.770 28.738 0.193 0.000 0.915 43 Q HN 0.601 nan 8.270 nan 0.000 0.440 44 Q N -0.089 119.346 119.800 -0.607 0.000 2.389 44 Q HA 0.119 4.453 4.340 -0.010 0.000 0.204 44 Q C 0.366 175.896 176.000 -0.785 0.000 0.944 44 Q CA 0.647 55.784 55.803 -1.110 0.000 0.908 44 Q CB 0.649 28.583 28.738 -1.340 0.000 1.002 44 Q HN 0.183 nan 8.270 nan 0.000 0.493 45 R N -0.037 119.881 120.500 -0.971 0.000 2.688 45 R HA 0.183 4.517 4.340 -0.010 0.000 0.396 45 R C -2.181 173.904 176.300 -0.358 0.000 1.081 45 R CA -0.981 54.706 56.100 -0.688 0.000 1.093 45 R CB 0.559 30.266 30.300 -0.989 0.000 1.338 45 R HN 0.157 nan 8.270 nan 0.000 0.613 46 P HA -0.096 nan 4.420 nan 0.000 0.219 46 P C 0.784 178.097 177.300 0.022 0.000 1.150 46 P CA 0.918 64.012 63.100 -0.010 0.000 0.814 46 P CB 0.423 32.167 31.700 0.074 0.000 0.787 47 K N 0.022 120.431 120.400 0.015 0.000 2.148 47 K HA -0.014 4.300 4.320 -0.010 0.000 0.204 47 K C 2.299 178.901 176.600 0.005 0.000 1.050 47 K CA 1.337 57.626 56.287 0.004 0.000 0.942 47 K CB -0.423 32.052 32.500 -0.041 0.000 0.724 47 K HN 0.056 nan 8.250 nan 0.000 0.446 48 A N 1.024 123.841 122.820 -0.006 0.000 1.897 48 A HA -0.068 4.246 4.320 -0.010 0.000 0.215 48 A C 2.359 179.980 177.584 0.062 0.000 1.181 48 A CA 0.929 52.979 52.037 0.022 0.000 0.620 48 A CB -0.502 18.500 19.000 0.003 0.000 0.821 48 A HN 0.033 nan 8.150 nan 0.000 0.443 49 V N -0.309 119.647 119.914 0.070 0.000 2.255 49 V HA -0.252 3.862 4.120 -0.010 0.000 0.247 49 V C 2.840 178.990 176.094 0.094 0.000 1.051 49 V CA 2.450 64.819 62.300 0.114 0.000 1.018 49 V CB -0.846 31.066 31.823 0.149 0.000 0.641 49 V HN 0.653 nan 8.190 nan 0.000 0.445 50 S N -0.638 115.105 115.700 0.071 0.000 2.370 50 S HA -0.206 4.258 4.470 -0.010 0.000 0.226 50 S C 2.005 176.628 174.600 0.039 0.000 1.033 50 S CA 2.084 60.315 58.200 0.051 0.000 1.011 50 S CB -0.408 62.814 63.200 0.037 0.000 0.852 50 S HN 0.494 nan 8.310 nan 0.000 0.457 51 L N 1.218 122.467 121.223 0.042 0.000 2.012 51 L HA -0.082 4.252 4.340 -0.010 0.000 0.210 51 L C 2.277 179.207 176.870 0.100 0.000 1.073 51 L CA 1.550 56.416 54.840 0.042 0.000 0.748 51 L CB -0.410 41.680 42.059 0.053 0.000 0.891 51 L HN 0.217 nan 8.230 nan 0.000 0.431 52 V N -0.722 119.293 119.914 0.168 0.000 2.287 52 V HA -0.319 3.795 4.120 -0.010 0.000 0.248 52 V C 2.450 178.653 176.094 0.182 0.000 1.053 52 V CA 1.876 64.333 62.300 0.262 0.000 1.027 52 V CB -0.467 31.464 31.823 0.179 0.000 0.646 52 V HN 0.346 nan 8.190 nan 0.000 0.447 53 V N 0.884 120.864 119.914 0.109 0.000 2.287 53 V HA -0.248 3.866 4.120 -0.010 0.000 0.248 53 V C 2.669 178.782 176.094 0.032 0.000 1.053 53 V CA 2.519 64.862 62.300 0.071 0.000 1.027 53 V CB -0.824 31.034 31.823 0.057 0.000 0.646 53 V HN 0.776 nan 8.190 nan 0.000 0.447 54 S N -0.706 114.992 115.700 -0.003 0.000 2.377 54 S HA -0.088 4.376 4.470 -0.010 0.000 0.223 54 S C 1.784 176.328 174.600 -0.094 0.000 1.030 54 S CA 0.843 59.012 58.200 -0.050 0.000 0.970 54 S CB -0.256 62.903 63.200 -0.069 0.000 0.830 54 S HN 0.589 nan 8.310 nan 0.000 0.473 55 E N 0.010 120.115 120.200 -0.159 0.000 2.250 55 E HA 0.111 4.455 4.350 -0.010 0.000 0.192 55 E C 1.028 177.319 176.600 -0.515 0.000 0.986 55 E CA 0.808 56.976 56.400 -0.386 0.000 0.849 55 E CB -0.084 29.257 29.700 -0.600 0.000 0.797 55 E HN 0.737 nan 8.360 nan 0.000 0.482 56 Y N -0.662 119.641 120.300 0.006 0.000 2.673 56 Y HA 0.199 4.743 4.550 -0.010 0.000 0.278 56 Y C 2.157 178.061 175.900 0.007 0.000 1.127 56 Y CA -0.012 58.094 58.100 0.009 0.000 1.261 56 Y CB -0.041 38.429 38.460 0.016 0.000 1.412 56 Y HN -0.152 nan 8.280 nan 0.000 0.496 57 L N 0.425 121.744 121.223 0.160 0.000 2.095 57 L HA -0.119 4.216 4.340 -0.010 0.000 0.204 57 L C 2.409 179.310 176.870 0.053 0.000 1.080 57 L CA 1.404 56.299 54.840 0.092 0.000 0.759 57 L CB -0.368 41.738 42.059 0.079 0.000 0.914 57 L HN 0.146 nan 8.230 nan 0.000 0.439 58 K N 0.699 121.117 120.400 0.031 0.000 2.032 58 K HA -0.164 4.150 4.320 -0.010 0.000 0.209 58 K C -0.537 176.067 176.600 0.006 0.000 1.048 58 K CA 1.563 57.855 56.287 0.010 0.000 0.927 58 K CB -0.807 31.685 32.500 -0.014 0.000 0.712 58 K HN 0.165 nan 8.250 nan 0.000 0.441 59 P HA -0.153 nan 4.420 nan 0.000 0.217 59 P C 1.574 178.884 177.300 0.016 0.000 1.150 59 P CA 1.449 64.550 63.100 0.002 0.000 0.832 59 P CB -0.337 31.359 31.700 -0.007 0.000 0.787 60 I N -4.867 115.721 120.570 0.030 0.000 3.059 60 I HA -0.007 4.157 4.170 -0.010 0.000 0.270 60 I C 1.996 178.126 176.117 0.022 0.000 1.238 60 I CA 0.883 62.200 61.300 0.028 0.000 1.478 60 I CB -0.785 37.237 38.000 0.037 0.000 1.097 60 I HN -0.189 nan 8.210 nan 0.000 0.455 61 L N 0.828 122.065 121.223 0.023 0.000 2.249 61 L HA 0.169 4.503 4.340 -0.010 0.000 0.207 61 L C 0.897 177.777 176.870 0.016 0.000 1.090 61 L CA -0.050 54.803 54.840 0.021 0.000 0.802 61 L CB -0.021 42.055 42.059 0.028 0.000 0.947 61 L HN 0.120 nan 8.230 nan 0.000 0.453 62 I N 1.414 121.991 120.570 0.013 0.000 2.821 62 I HA -0.016 4.148 4.170 -0.010 0.000 0.294 62 I C 1.454 177.576 176.117 0.008 0.000 1.210 62 I CA 1.279 62.585 61.300 0.009 0.000 1.430 62 I CB -0.426 37.576 38.000 0.004 0.000 1.356 62 I HN 0.427 nan 8.210 nan 0.000 0.563 63 G N 6.093 114.898 108.800 0.008 0.000 2.254 63 G HA2 -0.200 3.754 3.960 -0.010 0.000 0.225 63 G HA3 -0.200 3.754 3.960 -0.010 0.000 0.225 63 G C 0.608 175.511 174.900 0.006 0.000 1.003 63 G CA -0.499 44.605 45.100 0.006 0.000 0.622 63 G HN 0.475 nan 8.290 nan 0.000 0.507 64 R N 1.045 121.549 120.500 0.007 0.000 2.577 64 R HA 0.435 4.769 4.340 -0.010 0.000 0.269 64 R C -0.597 175.704 176.300 0.001 0.000 1.084 64 R CA -0.643 55.460 56.100 0.005 0.000 1.163 64 R CB 0.302 30.607 30.300 0.008 0.000 1.100 64 R HN 0.265 nan 8.270 nan 0.000 0.547 65 D N 0.880 121.279 120.400 -0.003 0.000 2.365 65 D HA 0.164 4.799 4.640 -0.010 0.000 0.237 65 D C 0.686 176.974 176.300 -0.021 0.000 1.190 65 D CA -0.146 53.847 54.000 -0.011 0.000 0.867 65 D CB 1.141 41.934 40.800 -0.013 0.000 1.050 65 D HN 0.505 nan 8.370 nan 0.000 0.491 66 A N 4.262 127.068 122.820 -0.023 0.000 2.186 66 A HA -0.207 4.108 4.320 -0.010 0.000 0.219 66 A C 1.780 179.316 177.584 -0.080 0.000 1.159 66 A CA 1.119 53.132 52.037 -0.040 0.000 0.680 66 A CB -0.534 18.450 19.000 -0.027 0.000 0.787 66 A HN 0.754 nan 8.150 nan 0.000 0.467 67 N N 0.471 119.127 118.700 -0.073 0.000 2.244 67 N HA -0.084 4.650 4.740 -0.010 0.000 0.183 67 N C -0.129 175.304 175.510 -0.128 0.000 1.016 67 N CA 0.698 53.687 53.050 -0.102 0.000 0.866 67 N CB -0.099 38.347 38.487 -0.068 0.000 0.980 67 N HN 0.371 nan 8.380 nan 0.000 0.430 68 N N 1.739 120.387 118.700 -0.087 0.000 3.245 68 N HA 0.119 4.853 4.740 -0.010 0.000 0.296 68 N C 0.740 176.206 175.510 -0.074 0.000 1.254 68 N CA 0.047 53.054 53.050 -0.071 0.000 1.190 68 N CB 0.241 38.710 38.487 -0.029 0.000 1.460 68 N HN 0.329 nan 8.380 nan 0.000 0.538 69 I N -0.125 120.344 120.570 -0.169 0.000 2.208 69 I HA -0.317 3.847 4.170 -0.010 0.000 0.245 69 I C 2.376 178.494 176.117 0.002 0.000 1.097 69 I CA 1.306 62.501 61.300 -0.174 0.000 1.363 69 I CB 0.000 37.682 38.000 -0.530 0.000 1.051 69 I HN 0.262 nan 8.210 nan 0.000 0.413 70 E N 1.564 121.766 120.200 0.004 0.000 2.051 70 E HA -0.288 4.056 4.350 -0.010 0.000 0.192 70 E C 1.715 178.412 176.600 0.161 0.000 0.991 70 E CA 1.981 58.447 56.400 0.109 0.000 0.799 70 E CB -0.203 29.541 29.700 0.074 0.000 0.748 70 E HN 0.409 nan 8.360 nan 0.000 0.449 71 D N -0.677 119.779 120.400 0.093 0.000 2.117 71 D HA -0.126 4.509 4.640 -0.010 0.000 0.197 71 D C 1.942 178.301 176.300 0.100 0.000 0.987 71 D CA 1.184 55.238 54.000 0.090 0.000 0.829 71 D CB -0.114 40.714 40.800 0.047 0.000 0.961 71 D HN 0.262 nan 8.370 nan 0.000 0.460 72 L N -0.845 120.432 121.223 0.089 0.000 2.131 72 L HA -0.089 4.245 4.340 -0.010 0.000 0.210 72 L C 2.088 179.031 176.870 0.122 0.000 1.092 72 L CA 0.809 55.697 54.840 0.079 0.000 0.759 72 L CB -0.392 41.703 42.059 0.059 0.000 0.903 72 L HN 0.302 nan 8.230 nan 0.000 0.435 73 W N 0.594 121.911 121.300 0.029 0.000 2.379 73 W HA -0.182 4.472 4.660 -0.010 0.000 0.307 73 W C 2.726 179.277 176.519 0.053 0.000 1.200 73 W CA 1.081 58.459 57.345 0.056 0.000 1.297 73 W CB 0.012 29.522 29.460 0.084 0.000 1.140 73 W HN 0.057 nan 8.180 nan 0.000 0.507 74 Q N 0.032 119.980 119.800 0.248 0.000 2.061 74 Q HA -0.291 4.043 4.340 -0.010 0.000 0.204 74 Q C 2.258 178.220 176.000 -0.063 0.000 0.984 74 Q CA 2.193 58.045 55.803 0.081 0.000 0.846 74 Q CB -1.201 27.638 28.738 0.169 0.000 0.902 74 Q HN 0.509 nan 8.270 nan 0.000 0.421 75 M N -0.451 119.137 119.600 -0.019 0.000 2.117 75 M HA -0.170 4.304 4.480 -0.010 0.000 0.262 75 M C 2.004 178.255 176.300 -0.082 0.000 1.065 75 M CA 1.419 56.699 55.300 -0.033 0.000 1.114 75 M CB 0.031 32.630 32.600 -0.002 0.000 1.361 75 M HN 0.175 nan 8.290 nan 0.000 0.408 76 M N -0.598 118.921 119.600 -0.134 0.000 2.236 76 M HA -0.159 4.315 4.480 -0.010 0.000 0.266 76 M C 2.128 178.291 176.300 -0.227 0.000 1.070 76 M CA 0.994 56.205 55.300 -0.150 0.000 1.137 76 M CB -0.301 32.212 32.600 -0.145 0.000 1.378 76 M HN 0.289 nan 8.290 nan 0.000 0.426 77 M N 0.393 119.748 119.600 -0.408 0.000 2.082 77 M HA -0.143 4.331 4.480 -0.010 0.000 0.258 77 M C 2.307 178.472 176.300 -0.224 0.000 1.069 77 M CA 1.703 56.741 55.300 -0.437 0.000 1.102 77 M CB -1.266 30.867 32.600 -0.778 0.000 1.336 77 M HN 0.346 nan 8.290 nan 0.000 0.404 78 V N -2.410 117.411 119.914 -0.156 0.000 3.129 78 V HA -0.046 4.068 4.120 -0.010 0.000 0.259 78 V C 1.972 178.042 176.094 -0.040 0.000 1.116 78 V CA 1.509 63.762 62.300 -0.079 0.000 1.127 78 V CB -1.095 30.703 31.823 -0.042 0.000 0.742 78 V HN 0.460 nan 8.190 nan 0.000 0.474 79 N N 2.439 121.108 118.700 -0.052 0.000 2.104 79 N HA -0.203 4.531 4.740 -0.010 0.000 0.190 79 N C 1.782 177.294 175.510 0.003 0.000 1.024 79 N CA 2.190 55.227 53.050 -0.020 0.000 0.853 79 N CB -0.113 38.363 38.487 -0.019 0.000 1.008 79 N HN 0.751 nan 8.380 nan 0.000 0.424 80 S N -0.903 114.795 115.700 -0.003 0.000 2.650 80 S HA -0.028 4.436 4.470 -0.010 0.000 0.219 80 S C 0.969 175.648 174.600 0.132 0.000 0.960 80 S CA 0.210 58.431 58.200 0.035 0.000 0.925 80 S CB -0.357 62.843 63.200 -0.000 0.000 0.775 80 S HN 0.544 nan 8.310 nan 0.000 0.525 81 Y N 1.013 121.248 120.300 -0.109 0.000 2.736 81 Y HA -0.341 4.203 4.550 -0.010 0.000 0.479 81 Y C -0.209 175.541 175.900 -0.250 0.000 1.110 81 Y CA 1.405 59.354 58.100 -0.252 0.000 2.900 81 Y CB -1.595 36.605 38.460 -0.433 0.000 1.048 81 Y HN 0.481 nan 8.280 nan 0.000 0.588 82 W N 5.562 126.696 121.300 -0.276 0.000 2.223 82 W HA 0.386 5.040 4.660 -0.010 0.000 0.334 82 W C 1.007 177.413 176.519 -0.188 0.000 1.334 82 W CA 0.972 58.141 57.345 -0.294 0.000 1.246 82 W CB 0.332 29.689 29.460 -0.171 0.000 1.184 82 W HN 0.455 nan 8.180 nan 0.000 0.563 83 R N 1.344 121.853 120.500 0.015 0.000 2.870 83 R HA 0.385 4.719 4.340 -0.010 0.000 0.262 83 R C -0.285 176.004 176.300 -0.017 0.000 1.112 83 R CA -0.965 55.119 56.100 -0.028 0.000 0.976 83 R CB 0.410 30.655 30.300 -0.091 0.000 1.261 83 R HN 0.432 nan 8.270 nan 0.000 0.453 84 N N -0.658 118.030 118.700 -0.020 0.000 2.621 84 N HA -0.120 4.614 4.740 -0.010 0.000 0.269 84 N C -0.923 174.588 175.510 0.002 0.000 1.154 84 N CA 1.406 54.456 53.050 0.001 0.000 0.696 84 N CB -1.055 37.419 38.487 -0.021 0.000 0.878 84 N HN 0.899 nan 8.380 nan 0.000 0.550 85 G N -0.432 108.373 108.800 0.007 0.000 2.721 85 G HA2 0.643 4.597 3.960 -0.010 0.000 0.296 85 G HA3 0.643 4.597 3.960 -0.010 0.000 0.296 85 G C -2.243 172.645 174.900 -0.019 0.000 1.383 85 G CA -0.711 44.386 45.100 -0.006 0.000 0.788 85 G HN -0.032 nan 8.290 nan 0.000 0.500 86 P HA 0.047 nan 4.420 nan 0.000 0.217 86 P C 1.810 179.072 177.300 -0.063 0.000 1.151 86 P CA 0.737 63.699 63.100 -0.230 0.000 0.828 86 P CB 0.413 31.753 31.700 -0.600 0.000 0.788 87 I N -0.795 119.852 120.570 0.129 0.000 2.193 87 I HA -0.182 3.982 4.170 -0.010 0.000 0.240 87 I C 2.600 178.791 176.117 0.124 0.000 1.084 87 I CA 1.109 62.543 61.300 0.224 0.000 1.365 87 I CB -0.757 37.364 38.000 0.202 0.000 1.064 87 I HN -0.191 nan 8.210 nan 0.000 0.410 88 L N 0.548 121.811 121.223 0.068 0.000 2.012 88 L HA -0.245 4.090 4.340 -0.010 0.000 0.210 88 L C 2.304 179.201 176.870 0.044 0.000 1.073 88 L CA 1.441 56.305 54.840 0.041 0.000 0.748 88 L CB -0.875 41.188 42.059 0.005 0.000 0.891 88 L HN 0.303 nan 8.230 nan 0.000 0.431 89 N N 0.023 118.750 118.700 0.045 0.000 2.166 89 N HA -0.170 4.564 4.740 -0.010 0.000 0.186 89 N C 1.637 177.209 175.510 0.102 0.000 1.019 89 N CA 1.039 54.136 53.050 0.077 0.000 0.856 89 N CB -0.407 38.134 38.487 0.090 0.000 0.993 89 N HN 0.316 nan 8.380 nan 0.000 0.426 90 N N 0.552 119.304 118.700 0.087 0.000 2.142 90 N HA -0.038 4.696 4.740 -0.010 0.000 0.186 90 N C 1.589 177.178 175.510 0.132 0.000 1.023 90 N CA 1.068 54.188 53.050 0.116 0.000 0.852 90 N CB -0.101 38.468 38.487 0.136 0.000 0.998 90 N HN 0.208 nan 8.380 nan 0.000 0.424 91 A N 1.717 124.610 122.820 0.122 0.000 1.883 91 A HA -0.120 4.194 4.320 -0.010 0.000 0.217 91 A C 2.290 179.939 177.584 0.108 0.000 1.186 91 A CA 1.053 53.158 52.037 0.113 0.000 0.624 91 A CB -0.736 18.325 19.000 0.103 0.000 0.822 91 A HN 0.211 nan 8.150 nan 0.000 0.444 92 I N -0.478 120.146 120.570 0.091 0.000 2.226 92 I HA -0.241 3.923 4.170 -0.010 0.000 0.245 92 I C 2.885 179.109 176.117 0.178 0.000 1.100 92 I CA 1.553 62.907 61.300 0.091 0.000 1.374 92 I CB -0.285 37.715 38.000 0.000 0.000 1.057 92 I HN 0.475 nan 8.210 nan 0.000 0.413 93 S N 1.009 116.825 115.700 0.193 0.000 2.359 93 S HA -0.169 4.295 4.470 -0.010 0.000 0.224 93 S C 2.208 176.918 174.600 0.184 0.000 1.035 93 S CA 1.737 60.063 58.200 0.210 0.000 1.018 93 S CB -0.835 62.468 63.200 0.173 0.000 0.876 93 S HN 0.537 nan 8.310 nan 0.000 0.448 94 G N 0.833 109.730 108.800 0.161 0.000 2.469 94 G HA2 -0.177 3.777 3.960 -0.010 0.000 0.219 94 G HA3 -0.177 3.777 3.960 -0.010 0.000 0.219 94 G C 1.510 176.506 174.900 0.160 0.000 1.150 94 G CA 1.265 46.459 45.100 0.157 0.000 0.763 94 G HN 0.499 nan 8.290 nan 0.000 0.561 95 V N 1.017 121.023 119.914 0.153 0.000 2.307 95 V HA -0.151 3.963 4.120 -0.010 0.000 0.245 95 V C 2.432 178.632 176.094 0.177 0.000 1.045 95 V CA 2.337 64.723 62.300 0.144 0.000 1.024 95 V CB -0.497 31.398 31.823 0.120 0.000 0.651 95 V HN 0.517 nan 8.190 nan 0.000 0.449 96 D N -0.456 120.086 120.400 0.236 0.000 2.104 96 D HA -0.227 4.407 4.640 -0.010 0.000 0.194 96 D C 2.200 178.710 176.300 0.349 0.000 0.994 96 D CA 1.789 55.979 54.000 0.316 0.000 0.830 96 D CB -0.114 40.956 40.800 0.451 0.000 0.959 96 D HN 0.339 nan 8.370 nan 0.000 0.452 97 M N -0.013 119.760 119.600 0.288 0.000 2.132 97 M HA -0.082 4.393 4.480 -0.010 0.000 0.263 97 M C 2.416 178.863 176.300 0.245 0.000 1.065 97 M CA 1.321 56.786 55.300 0.274 0.000 1.122 97 M CB -0.280 32.422 32.600 0.171 0.000 1.365 97 M HN 0.144 nan 8.290 nan 0.000 0.411 98 A N 0.779 123.716 122.820 0.194 0.000 1.940 98 A HA -0.132 4.182 4.320 -0.010 0.000 0.219 98 A C 2.088 179.749 177.584 0.128 0.000 1.176 98 A CA 1.378 53.514 52.037 0.164 0.000 0.631 98 A CB -0.936 18.159 19.000 0.159 0.000 0.814 98 A HN 0.474 nan 8.150 nan 0.000 0.446 99 L N -2.891 118.394 121.223 0.104 0.000 2.093 99 L HA -0.198 4.136 4.340 -0.010 0.000 0.208 99 L C 2.570 179.409 176.870 -0.051 0.000 1.085 99 L CA 1.237 56.073 54.840 -0.007 0.000 0.755 99 L CB -0.587 41.424 42.059 -0.080 0.000 0.904 99 L HN 0.581 nan 8.230 nan 0.000 0.435 100 W N 0.648 121.973 121.300 0.042 0.000 2.388 100 W HA -0.197 4.457 4.660 -0.010 0.000 0.294 100 W C 2.429 178.924 176.519 -0.039 0.000 1.212 100 W CA 1.111 58.467 57.345 0.017 0.000 1.271 100 W CB -0.201 29.292 29.460 0.055 0.000 1.126 100 W HN 0.197 nan 8.180 nan 0.000 0.535 101 D N 0.333 120.848 120.400 0.193 0.000 2.117 101 D HA -0.172 4.462 4.640 -0.010 0.000 0.197 101 D C 1.880 178.188 176.300 0.012 0.000 0.987 101 D CA 1.465 55.510 54.000 0.075 0.000 0.829 101 D CB -0.306 40.545 40.800 0.085 0.000 0.961 101 D HN 0.110 nan 8.370 nan 0.000 0.460 102 I N 0.061 120.637 120.570 0.010 0.000 2.202 102 I HA -0.204 3.961 4.170 -0.010 0.000 0.242 102 I C 2.534 178.625 176.117 -0.042 0.000 1.091 102 I CA 0.860 62.141 61.300 -0.032 0.000 1.368 102 I CB -0.228 37.760 38.000 -0.021 0.000 1.058 102 I HN -0.004 nan 8.210 nan 0.000 0.410 103 K N 1.047 121.421 120.400 -0.044 0.000 2.063 103 K HA -0.184 4.130 4.320 -0.010 0.000 0.208 103 K C 2.108 178.695 176.600 -0.022 0.000 1.048 103 K CA 1.694 57.950 56.287 -0.050 0.000 0.928 103 K CB -0.389 32.049 32.500 -0.104 0.000 0.713 103 K HN 0.409 nan 8.250 nan 0.000 0.442 104 G N 1.035 109.831 108.800 -0.008 0.000 2.418 104 G HA2 -0.252 3.702 3.960 -0.010 0.000 0.217 104 G HA3 -0.252 3.702 3.960 -0.010 0.000 0.217 104 G C 1.288 176.149 174.900 -0.065 0.000 1.158 104 G CA 0.843 45.907 45.100 -0.060 0.000 0.771 104 G HN 0.283 nan 8.290 nan 0.000 0.545 105 K N -0.146 120.215 120.400 -0.064 0.000 2.026 105 K HA 0.042 4.356 4.320 -0.010 0.000 0.208 105 K C 2.511 179.076 176.600 -0.058 0.000 1.048 105 K CA 0.887 57.131 56.287 -0.072 0.000 0.929 105 K CB -0.323 32.116 32.500 -0.103 0.000 0.713 105 K HN 0.254 nan 8.250 nan 0.000 0.439 106 L N 0.270 121.462 121.223 -0.053 0.000 2.079 106 L HA -0.180 4.154 4.340 -0.010 0.000 0.210 106 L C 2.269 179.117 176.870 -0.038 0.000 1.081 106 L CA 1.159 55.973 54.840 -0.043 0.000 0.752 106 L CB -0.379 41.656 42.059 -0.041 0.000 0.896 106 L HN 0.201 nan 8.230 nan 0.000 0.433 107 A N -1.075 121.721 122.820 -0.041 0.000 2.251 107 A HA -0.036 4.278 4.320 -0.010 0.000 0.209 107 A C 1.019 178.577 177.584 -0.043 0.000 1.187 107 A CA 0.355 52.369 52.037 -0.038 0.000 0.823 107 A CB -0.392 18.585 19.000 -0.039 0.000 0.846 107 A HN 0.547 nan 8.150 nan 0.000 0.486 108 N N -0.693 117.980 118.700 -0.045 0.000 2.727 108 N HA -0.165 4.569 4.740 -0.010 0.000 0.249 108 N C -0.246 175.231 175.510 -0.055 0.000 1.048 108 N CA 1.596 54.620 53.050 -0.043 0.000 0.714 108 N CB -1.487 36.982 38.487 -0.031 0.000 0.959 108 N HN 0.735 nan 8.380 nan 0.000 0.544 109 M N -2.890 116.664 119.600 -0.078 0.000 2.433 109 M HA 0.613 5.087 4.480 -0.010 0.000 0.290 109 M C -2.854 173.354 176.300 -0.154 0.000 1.173 109 M CA -2.027 53.203 55.300 -0.116 0.000 0.905 109 M CB 2.283 34.795 32.600 -0.146 0.000 1.692 109 M HN -0.290 nan 8.290 nan 0.000 0.462 110 P HA 0.040 nan 4.420 nan 0.000 0.268 110 P C 0.633 177.691 177.300 -0.402 0.000 1.208 110 P CA -0.355 62.654 63.100 -0.152 0.000 0.777 110 P CB 0.529 32.269 31.700 0.066 0.000 0.875 111 L N 3.075 123.890 121.223 -0.680 0.000 2.021 111 L HA -0.233 4.102 4.340 -0.010 0.000 0.215 111 L C 2.449 178.658 176.870 -1.103 0.000 1.074 111 L CA 2.113 56.376 54.840 -0.963 0.000 0.760 111 L CB -1.842 39.489 42.059 -1.212 0.000 0.889 111 L HN 0.523 nan 8.230 nan 0.000 0.433 112 Y N -2.019 117.959 120.300 -0.536 0.000 2.333 112 Y HA -0.197 4.347 4.550 -0.010 0.000 0.290 112 Y C 2.192 178.009 175.900 -0.138 0.000 1.144 112 Y CA 1.172 59.150 58.100 -0.204 0.000 1.228 112 Y CB -0.696 37.866 38.460 0.170 0.000 0.985 112 Y HN 0.213 nan 8.280 nan 0.000 0.542 113 Q N 0.749 120.004 119.800 -0.908 0.000 2.212 113 Q HA 0.029 4.363 4.340 -0.010 0.000 0.199 113 Q C 2.346 178.165 176.000 -0.302 0.000 0.950 113 Q CA 0.975 56.401 55.803 -0.629 0.000 0.863 113 Q CB -0.147 28.235 28.738 -0.594 0.000 0.944 113 Q HN 0.629 nan 8.270 nan 0.000 0.465 114 L N -0.329 120.688 121.223 -0.343 0.000 2.083 114 L HA -0.148 4.186 4.340 -0.010 0.000 0.209 114 L C 1.886 178.784 176.870 0.048 0.000 1.083 114 L CA 0.840 55.605 54.840 -0.126 0.000 0.752 114 L CB -0.399 41.618 42.059 -0.071 0.000 0.899 114 L HN 0.126 nan 8.230 nan 0.000 0.433 115 F N -0.101 119.818 119.950 -0.052 0.000 2.502 115 F HA 0.056 4.578 4.527 -0.009 0.000 0.298 115 F C 1.887 177.687 175.800 -0.000 0.000 1.111 115 F CA 0.828 58.802 58.000 -0.044 0.000 1.445 115 F CB -0.717 38.249 39.000 -0.058 0.000 1.081 115 F HN 0.205 nan 8.300 nan 0.000 0.558 116 G N -1.480 107.416 108.800 0.160 0.000 2.273 116 G HA2 0.254 4.208 3.960 -0.010 0.000 0.162 116 G HA3 0.254 4.208 3.960 -0.010 0.000 0.162 116 G C 0.660 175.624 174.900 0.107 0.000 1.006 116 G CA -0.085 45.084 45.100 0.114 0.000 0.704 116 G HN 0.927 nan 8.290 nan 0.000 0.487 117 G N -0.089 108.776 108.800 0.108 0.000 2.660 117 G HA2 -0.006 3.948 3.960 -0.010 0.000 0.215 117 G HA3 -0.006 3.948 3.960 -0.010 0.000 0.215 117 G C -0.179 174.941 174.900 0.367 0.000 1.345 117 G CA -0.058 45.147 45.100 0.174 0.000 0.877 117 G HN 0.887 nan 8.290 nan 0.000 0.549 118 K N 0.091 120.715 120.400 0.372 0.000 2.322 118 K HA 0.456 4.770 4.320 -0.010 0.000 0.283 118 K C 0.800 177.503 176.600 0.172 0.000 1.042 118 K CA 0.237 56.676 56.287 0.253 0.000 0.958 118 K CB 1.241 33.841 32.500 0.167 0.000 0.984 118 K HN 0.329 nan 8.250 nan 0.000 0.473 119 S N 2.297 118.084 115.700 0.146 0.000 2.535 119 S HA 0.018 4.482 4.470 -0.010 0.000 0.214 119 S C 0.147 174.799 174.600 0.087 0.000 0.980 119 S CA 0.014 58.298 58.200 0.139 0.000 0.907 119 S CB 0.086 63.380 63.200 0.156 0.000 0.790 119 S HN 0.653 nan 8.310 nan 0.000 0.510 120 R N -0.631 119.898 120.500 0.048 0.000 2.733 120 R HA 0.405 4.740 4.340 -0.010 0.000 0.272 120 R C -1.196 175.089 176.300 -0.025 0.000 1.029 120 R CA -0.713 55.391 56.100 0.007 0.000 0.888 120 R CB 0.235 30.531 30.300 -0.006 0.000 1.251 120 R HN -0.218 nan 8.270 nan 0.000 0.464 121 D N -0.095 120.269 120.400 -0.059 0.000 2.194 121 D HA 0.176 4.810 4.640 -0.010 0.000 0.204 121 D C 0.202 176.400 176.300 -0.169 0.000 0.964 121 D CA 1.602 55.554 54.000 -0.079 0.000 0.846 121 D CB 0.554 41.299 40.800 -0.092 0.000 0.962 121 D HN 0.583 nan 8.370 nan 0.000 0.490 122 A N -0.190 122.485 122.820 -0.241 0.000 2.608 122 A HA 0.512 4.826 4.320 -0.010 0.000 0.292 122 A C -1.703 175.859 177.584 -0.037 0.000 1.066 122 A CA -0.645 51.201 52.037 -0.319 0.000 0.676 122 A CB 1.160 19.645 19.000 -0.858 0.000 1.277 122 A HN 0.002 nan 8.150 nan 0.000 0.413 123 I N 1.202 121.805 120.570 0.056 0.000 2.392 123 I HA 0.677 4.841 4.170 -0.010 0.000 0.295 123 I C 0.679 176.894 176.117 0.164 0.000 0.985 123 I CA -0.011 61.369 61.300 0.134 0.000 1.221 123 I CB 1.482 39.535 38.000 0.090 0.000 1.366 123 I HN 1.083 nan 8.210 nan 0.000 0.467 124 A N 5.963 128.797 122.820 0.023 0.000 2.425 124 A HA 0.736 5.050 4.320 -0.010 0.000 0.242 124 A C -0.143 177.316 177.584 -0.209 0.000 1.077 124 A CA 0.151 51.958 52.037 -0.383 0.000 0.781 124 A CB 0.010 18.740 19.000 -0.450 0.000 1.020 124 A HN 1.024 nan 8.150 nan 0.000 0.494 125 A N 0.425 123.087 122.820 -0.263 0.000 2.356 125 A HA 0.792 5.106 4.320 -0.010 0.000 0.323 125 A C -0.622 177.046 177.584 0.139 0.000 1.119 125 A CA -0.503 51.524 52.037 -0.016 0.000 0.790 125 A CB 0.756 19.732 19.000 -0.039 0.000 1.273 125 A HN 1.614 nan 8.150 nan 0.000 0.452 126 Y N -1.123 119.214 120.300 0.061 0.000 2.633 126 Y HA 0.896 5.441 4.550 -0.010 0.000 0.339 126 Y C -0.041 175.802 175.900 -0.096 0.000 1.045 126 Y CA -0.629 57.488 58.100 0.028 0.000 1.098 126 Y CB 1.303 39.688 38.460 -0.124 0.000 1.296 126 Y HN 0.719 nan 8.280 nan 0.000 0.494 127 T N -0.355 114.099 114.554 -0.167 0.000 2.778 127 T HA 0.491 4.835 4.350 -0.010 0.000 0.293 127 T C -1.784 172.893 174.700 -0.039 0.000 1.144 127 T CA -0.746 61.189 62.100 -0.275 0.000 1.010 127 T CB 0.813 69.232 68.868 -0.749 0.000 1.325 127 T HN 1.011 nan 8.240 nan 0.000 0.515 128 H N -0.527 118.451 119.070 -0.153 0.000 2.529 128 H HA 0.850 5.401 4.556 -0.010 0.000 0.348 128 H C -0.776 174.484 175.328 -0.113 0.000 1.152 128 H CA -1.141 54.862 56.048 -0.074 0.000 1.202 128 H CB 1.615 31.365 29.762 -0.021 0.000 1.562 128 H HN 0.651 nan 8.280 nan 0.000 0.515 129 A N 2.886 125.643 122.820 -0.104 0.000 2.375 129 A HA 0.570 4.884 4.320 -0.010 0.000 0.291 129 A C -1.333 176.217 177.584 -0.056 0.000 1.160 129 A CA -0.655 51.293 52.037 -0.149 0.000 0.747 129 A CB 0.563 19.469 19.000 -0.157 0.000 1.170 129 A HN 0.512 nan 8.150 nan 0.000 0.458 130 V N 1.278 121.171 119.914 -0.035 0.000 2.588 130 V HA 0.910 5.025 4.120 -0.010 0.000 0.304 130 V C 0.232 176.246 176.094 -0.132 0.000 1.042 130 V CA 0.050 62.319 62.300 -0.052 0.000 0.877 130 V CB 1.357 33.221 31.823 0.068 0.000 0.996 130 V HN 1.512 nan 8.190 nan 0.000 0.425 131 A N 2.813 125.459 122.820 -0.291 0.000 2.602 131 A HA 0.754 5.068 4.320 -0.010 0.000 0.290 131 A C -0.379 176.923 177.584 -0.469 0.000 1.114 131 A CA -0.130 51.732 52.037 -0.292 0.000 0.683 131 A CB 1.781 20.685 19.000 -0.160 0.000 1.281 131 A HN 0.810 nan 8.150 nan 0.000 0.416 132 D N -0.621 119.586 120.400 -0.322 0.000 2.368 132 D HA 0.178 4.812 4.640 -0.010 0.000 0.218 132 D C -0.116 176.106 176.300 -0.129 0.000 1.112 132 D CA 0.291 54.143 54.000 -0.248 0.000 0.834 132 D CB -0.484 40.271 40.800 -0.076 0.000 0.953 132 D HN 0.605 nan 8.370 nan 0.000 0.505 133 N N -1.618 116.996 118.700 -0.144 0.000 2.591 133 N HA 0.226 4.960 4.740 -0.010 0.000 0.263 133 N C 0.226 175.596 175.510 -0.233 0.000 1.308 133 N CA -0.914 52.049 53.050 -0.145 0.000 0.837 133 N CB 1.000 39.428 38.487 -0.098 0.000 1.548 133 N HN -0.188 nan 8.380 nan 0.000 0.493 134 L N 0.088 121.129 121.223 -0.303 0.000 2.046 134 L HA -0.093 4.241 4.340 -0.010 0.000 0.208 134 L C 1.779 178.143 176.870 -0.844 0.000 1.077 134 L CA 1.540 56.023 54.840 -0.595 0.000 0.747 134 L CB -0.453 41.274 42.059 -0.554 0.000 0.896 134 L HN 0.708 nan 8.230 nan 0.000 0.432 135 E N -0.146 119.779 120.200 -0.459 0.000 2.106 135 E HA -0.208 4.136 4.350 -0.010 0.000 0.192 135 E C 1.639 178.137 176.600 -0.171 0.000 0.984 135 E CA 1.203 57.440 56.400 -0.272 0.000 0.806 135 E CB -0.098 29.544 29.700 -0.096 0.000 0.750 135 E HN 0.444 nan 8.360 nan 0.000 0.458 136 D N 0.710 121.016 120.400 -0.157 0.000 2.183 136 D HA -0.104 4.530 4.640 -0.010 0.000 0.203 136 D C 1.934 178.178 176.300 -0.092 0.000 0.969 136 D CA 0.452 54.398 54.000 -0.089 0.000 0.842 136 D CB -0.123 40.638 40.800 -0.065 0.000 0.957 136 D HN 0.052 nan 8.370 nan 0.000 0.484 137 L N 0.319 121.443 121.223 -0.166 0.000 2.046 137 L HA -0.209 4.126 4.340 -0.010 0.000 0.208 137 L C 2.001 178.903 176.870 0.053 0.000 1.077 137 L CA 1.558 56.332 54.840 -0.111 0.000 0.747 137 L CB -0.644 41.313 42.059 -0.170 0.000 0.896 137 L HN -0.003 nan 8.230 nan 0.000 0.432 138 Y N -0.406 119.918 120.300 0.039 0.000 2.224 138 Y HA -0.158 4.386 4.550 -0.010 0.000 0.289 138 Y C 2.694 178.628 175.900 0.058 0.000 1.146 138 Y CA 1.317 59.490 58.100 0.122 0.000 1.182 138 Y CB -1.799 36.733 38.460 0.120 0.000 0.983 138 Y HN 0.200 nan 8.280 nan 0.000 0.524 139 T N -0.099 114.551 114.554 0.160 0.000 2.746 139 T HA -0.138 4.206 4.350 -0.010 0.000 0.267 139 T C 1.767 176.474 174.700 0.011 0.000 1.039 139 T CA 1.443 63.586 62.100 0.072 0.000 1.142 139 T CB -0.048 68.840 68.868 0.033 0.000 0.866 139 T HN 0.247 nan 8.240 nan 0.000 0.444 140 E N 0.889 121.077 120.200 -0.020 0.000 2.047 140 E HA -0.009 4.336 4.350 -0.010 0.000 0.191 140 E C 2.287 178.805 176.600 -0.136 0.000 0.987 140 E CA 0.739 57.087 56.400 -0.086 0.000 0.799 140 E CB -0.444 29.191 29.700 -0.108 0.000 0.752 140 E HN 0.500 nan 8.360 nan 0.000 0.449 141 I N 1.769 122.256 120.570 -0.137 0.000 2.151 141 I HA -0.300 3.864 4.170 -0.010 0.000 0.243 141 I C 1.899 177.849 176.117 -0.279 0.000 1.080 141 I CA 1.392 62.514 61.300 -0.297 0.000 1.339 141 I CB -0.272 37.504 38.000 -0.373 0.000 1.039 141 I HN -0.016 nan 8.210 nan 0.000 0.409 142 D N 0.342 120.676 120.400 -0.111 0.000 2.144 142 D HA -0.220 4.414 4.640 -0.010 0.000 0.199 142 D C 2.039 178.290 176.300 -0.082 0.000 0.984 142 D CA 1.130 55.089 54.000 -0.068 0.000 0.834 142 D CB -0.285 40.535 40.800 0.033 0.000 0.955 142 D HN 0.419 nan 8.370 nan 0.000 0.465 143 E N 0.122 120.275 120.200 -0.077 0.000 2.106 143 E HA -0.113 4.231 4.350 -0.010 0.000 0.192 143 E C 2.240 178.789 176.600 -0.085 0.000 0.984 143 E CA 0.414 56.773 56.400 -0.069 0.000 0.806 143 E CB 0.000 29.662 29.700 -0.063 0.000 0.750 143 E HN 0.255 nan 8.360 nan 0.000 0.458 144 I N 0.419 120.901 120.570 -0.147 0.000 2.315 144 I HA -0.232 3.932 4.170 -0.010 0.000 0.248 144 I C 2.472 178.550 176.117 -0.064 0.000 1.117 144 I CA 0.875 62.087 61.300 -0.146 0.000 1.404 144 I CB -0.093 37.723 38.000 -0.308 0.000 1.071 144 I HN 0.018 nan 8.210 nan 0.000 0.419 145 R N 0.621 121.022 120.500 -0.166 0.000 2.115 145 R HA -0.104 4.230 4.340 -0.010 0.000 0.226 145 R C 2.161 178.424 176.300 -0.061 0.000 1.100 145 R CA 0.896 56.910 56.100 -0.145 0.000 0.980 145 R CB -0.180 29.980 30.300 -0.233 0.000 0.875 145 R HN 0.283 nan 8.270 nan 0.000 0.445 146 K N 0.767 121.138 120.400 -0.049 0.000 2.209 146 K HA -0.123 4.192 4.320 -0.010 0.000 0.204 146 K C 1.524 178.113 176.600 -0.018 0.000 1.048 146 K CA 1.131 57.401 56.287 -0.027 0.000 0.940 146 K CB 0.094 32.580 32.500 -0.023 0.000 0.729 146 K HN 0.049 nan 8.250 nan 0.000 0.451 147 K N -0.721 119.683 120.400 0.006 0.000 2.525 147 K HA 0.001 4.315 4.320 -0.010 0.000 0.192 147 K C 0.817 177.359 176.600 -0.098 0.000 1.029 147 K CA 0.546 56.834 56.287 0.001 0.000 1.029 147 K CB 0.513 33.077 32.500 0.105 0.000 0.814 147 K HN 0.337 nan 8.250 nan 0.000 0.503 148 G N 0.335 109.092 108.800 -0.072 0.000 2.157 148 G HA2 -0.283 3.671 3.960 -0.010 0.000 0.248 148 G HA3 -0.283 3.671 3.960 -0.010 0.000 0.248 148 G C -0.305 174.483 174.900 -0.187 0.000 0.979 148 G CA -0.334 44.696 45.100 -0.117 0.000 0.650 148 G HN 0.237 nan 8.290 nan 0.000 0.529 149 Y N 0.657 120.874 120.300 -0.138 0.000 2.497 149 Y HA 0.355 4.900 4.550 -0.008 0.000 0.334 149 Y C 1.761 177.573 175.900 -0.147 0.000 1.199 149 Y CA 0.688 58.698 58.100 -0.149 0.000 1.425 149 Y CB 0.675 39.043 38.460 -0.153 0.000 1.291 149 Y HN 0.171 nan 8.280 nan 0.000 0.562 150 Q N 1.882 121.710 119.800 0.046 0.000 2.189 150 Q HA 0.145 4.479 4.340 -0.010 0.000 0.223 150 Q C -0.767 175.089 176.000 -0.241 0.000 0.828 150 Q CA 0.132 55.886 55.803 -0.082 0.000 0.967 150 Q CB 0.749 29.404 28.738 -0.137 0.000 1.139 150 Q HN 0.767 nan 8.270 nan 0.000 0.497 151 H N -0.040 119.039 119.070 0.016 0.000 2.782 151 H HA 0.550 5.100 4.556 -0.011 0.000 0.347 151 H C -0.860 174.433 175.328 -0.057 0.000 1.038 151 H CA -0.257 55.750 56.048 -0.068 0.000 1.255 151 H CB 1.550 31.136 29.762 -0.294 0.000 1.623 151 H HN -0.062 nan 8.280 nan 0.000 0.525 152 I N 1.951 122.535 120.570 0.023 0.000 2.569 152 I HA 0.333 4.497 4.170 -0.010 0.000 0.290 152 I C -0.323 175.764 176.117 -0.050 0.000 1.088 152 I CA -0.788 60.478 61.300 -0.057 0.000 1.047 152 I CB 2.304 40.170 38.000 -0.224 0.000 1.237 152 I HN 0.363 nan 8.210 nan 0.000 0.421 153 R N 5.074 125.565 120.500 -0.015 0.000 2.234 153 R HA 0.528 4.862 4.340 -0.010 0.000 0.324 153 R C -1.421 174.891 176.300 0.020 0.000 1.054 153 R CA -0.151 55.939 56.100 -0.017 0.000 0.912 153 R CB 0.727 31.070 30.300 0.072 0.000 1.030 153 R HN 0.704 nan 8.270 nan 0.000 0.455 154 C N 4.625 123.932 119.300 0.012 0.000 2.379 154 C HA 0.472 4.926 4.460 -0.010 0.000 0.323 154 C C -0.789 174.253 174.990 0.087 0.000 1.262 154 C CA -0.754 58.257 59.018 -0.011 0.000 1.581 154 C CB 1.452 29.130 27.740 -0.102 0.000 2.221 154 C HN 0.709 nan 8.230 nan 0.000 0.497 155 Q N 2.480 122.306 119.800 0.043 0.000 2.323 155 Q HA 0.582 4.916 4.340 -0.010 0.000 0.271 155 Q C -1.397 174.573 176.000 -0.049 0.000 1.048 155 Q CA -0.658 55.194 55.803 0.081 0.000 0.792 155 Q CB 2.812 31.578 28.738 0.046 0.000 1.280 155 Q HN 0.640 nan 8.270 nan 0.000 0.441 156 L N 1.298 122.502 121.223 -0.033 0.000 2.342 156 L HA 0.743 5.077 4.340 -0.010 0.000 0.276 156 L C -0.132 176.675 176.870 -0.105 0.000 0.997 156 L CA 0.691 55.460 54.840 -0.119 0.000 0.838 156 L CB 1.300 43.296 42.059 -0.105 0.000 1.224 156 L HN 0.807 nan 8.230 nan 0.000 0.416 157 G N 2.735 111.384 108.800 -0.253 0.000 2.692 157 G HA2 -0.153 3.801 3.960 -0.010 0.000 0.686 157 G HA3 -0.153 3.801 3.960 -0.010 0.000 0.686 157 G C -0.761 174.007 174.900 -0.219 0.000 1.243 157 G CA -0.565 44.420 45.100 -0.191 0.000 0.782 157 G HN 0.470 nan 8.290 nan 0.000 0.625 176 S N -0.456 115.283 115.700 0.064 0.000 2.586 176 S HA 0.695 5.159 4.470 -0.010 0.000 0.274 176 S C -1.309 173.344 174.600 0.088 0.000 1.281 176 S CA -0.082 58.202 58.200 0.140 0.000 1.035 176 S CB 1.041 64.299 63.200 0.097 0.000 0.962 176 S HN 0.378 nan 8.310 nan 0.000 0.512 177 Y N 1.344 121.730 120.300 0.143 0.000 2.509 177 Y HA 0.707 5.251 4.550 -0.010 0.000 0.341 177 Y C -0.241 175.803 175.900 0.240 0.000 1.038 177 Y CA -1.071 57.113 58.100 0.140 0.000 1.089 177 Y CB 1.464 39.964 38.460 0.067 0.000 1.241 177 Y HN 0.739 nan 8.280 nan 0.000 0.468 178 F N -0.653 119.383 119.950 0.144 0.000 2.693 178 F HA 0.498 5.019 4.527 -0.009 0.000 0.309 178 F C -1.974 173.876 175.800 0.082 0.000 1.129 178 F CA -1.273 56.781 58.000 0.091 0.000 0.948 178 F CB 1.520 40.531 39.000 0.017 0.000 1.315 178 F HN 0.370 nan 8.300 nan 0.000 0.447 179 D N 1.794 122.207 120.400 0.022 0.000 2.344 179 D HA 0.245 4.879 4.640 -0.010 0.000 0.239 179 D C -0.029 176.316 176.300 0.076 0.000 1.064 179 D CA -0.132 53.824 54.000 -0.073 0.000 0.829 179 D CB 2.247 43.075 40.800 0.048 0.000 1.129 179 D HN 0.852 nan 8.370 nan 0.000 0.506 180 Q N 1.965 121.735 119.800 -0.049 0.000 2.119 180 Q HA -0.111 4.223 4.340 -0.010 0.000 0.201 180 Q C 1.039 177.168 176.000 0.215 0.000 0.972 180 Q CA 1.218 57.124 55.803 0.173 0.000 0.847 180 Q CB 0.406 29.164 28.738 0.033 0.000 0.903 180 Q HN 0.550 nan 8.270 nan 0.000 0.433 181 D N 0.481 120.957 120.400 0.127 0.000 2.144 181 D HA -0.161 4.473 4.640 -0.010 0.000 0.200 181 D C 1.626 177.994 176.300 0.113 0.000 0.978 181 D CA 0.908 54.975 54.000 0.111 0.000 0.833 181 D CB 0.026 40.875 40.800 0.082 0.000 0.961 181 D HN 0.326 nan 8.370 nan 0.000 0.470 182 E N -0.141 120.138 120.200 0.131 0.000 2.106 182 E HA -0.191 4.153 4.350 -0.010 0.000 0.192 182 E C 2.106 178.801 176.600 0.158 0.000 0.984 182 E CA 0.441 56.916 56.400 0.125 0.000 0.806 182 E CB -0.059 29.717 29.700 0.127 0.000 0.750 182 E HN 0.269 nan 8.360 nan 0.000 0.458 183 Y N 0.946 121.317 120.300 0.119 0.000 2.128 183 Y HA -0.241 4.303 4.550 -0.010 0.000 0.284 183 Y C 2.049 177.989 175.900 0.067 0.000 1.154 183 Y CA 1.964 60.126 58.100 0.104 0.000 1.149 183 Y CB -0.316 38.236 38.460 0.154 0.000 0.976 183 Y HN 0.000 nan 8.280 nan 0.000 0.505 184 M N -0.239 119.215 119.600 -0.244 0.000 2.086 184 M HA -0.215 4.259 4.480 -0.010 0.000 0.261 184 M C 2.436 178.694 176.300 -0.071 0.000 1.067 184 M CA 1.829 56.963 55.300 -0.277 0.000 1.116 184 M CB -0.387 32.223 32.600 0.017 0.000 1.348 184 M HN 0.184 nan 8.290 nan 0.000 0.407 185 R N -0.459 120.039 120.500 -0.004 0.000 2.083 185 R HA -0.135 4.199 4.340 -0.010 0.000 0.237 185 R C 2.155 178.454 176.300 -0.002 0.000 1.137 185 R CA 2.026 58.140 56.100 0.022 0.000 0.951 185 R CB -0.603 29.720 30.300 0.038 0.000 0.851 185 R HN 0.374 nan 8.270 nan 0.000 0.434 186 T N -0.238 114.303 114.554 -0.022 0.000 2.821 186 T HA -0.092 4.252 4.350 -0.010 0.000 0.267 186 T C 1.723 176.388 174.700 -0.059 0.000 1.046 186 T CA 1.734 63.819 62.100 -0.025 0.000 1.139 186 T CB -0.140 68.733 68.868 0.008 0.000 0.871 186 T HN 0.341 nan 8.240 nan 0.000 0.454 187 T N 1.602 116.086 114.554 -0.117 0.000 2.851 187 T HA -0.003 4.342 4.350 -0.010 0.000 0.262 187 T C 2.203 176.950 174.700 0.079 0.000 1.043 187 T CA 0.593 62.627 62.100 -0.110 0.000 1.140 187 T CB -0.375 68.289 68.868 -0.341 0.000 0.872 187 T HN 0.144 nan 8.240 nan 0.000 0.446 188 V N 1.307 121.285 119.914 0.105 0.000 2.343 188 V HA -0.159 3.955 4.120 -0.010 0.000 0.247 188 V C 2.715 178.791 176.094 -0.031 0.000 1.051 188 V CA 1.753 64.100 62.300 0.077 0.000 1.036 188 V CB -0.754 31.112 31.823 0.071 0.000 0.654 188 V HN 0.441 nan 8.190 nan 0.000 0.451 189 S N -0.836 114.849 115.700 -0.025 0.000 2.368 189 S HA -0.242 4.222 4.470 -0.010 0.000 0.225 189 S C 2.001 176.543 174.600 -0.097 0.000 1.030 189 S CA 2.149 60.316 58.200 -0.055 0.000 0.999 189 S CB -0.321 62.864 63.200 -0.026 0.000 0.844 189 S HN 0.549 nan 8.310 nan 0.000 0.459 190 M N -0.269 119.274 119.600 -0.095 0.000 2.065 190 M HA -0.148 4.326 4.480 -0.010 0.000 0.259 190 M C 1.671 177.848 176.300 -0.205 0.000 1.069 190 M CA 1.859 57.076 55.300 -0.138 0.000 1.110 190 M CB -0.461 32.031 32.600 -0.181 0.000 1.328 190 M HN 0.394 nan 8.290 nan 0.000 0.405 191 F N 0.280 120.051 119.950 -0.298 0.000 2.091 191 F HA -0.271 4.250 4.527 -0.010 0.000 0.299 191 F C 3.088 178.463 175.800 -0.709 0.000 1.103 191 F CA 2.176 59.899 58.000 -0.462 0.000 1.228 191 F CB -1.141 37.528 39.000 -0.552 0.000 0.984 191 F HN 0.291 nan 8.300 nan 0.000 0.477 192 S N -0.688 114.569 115.700 -0.738 0.000 2.359 192 S HA -0.213 4.251 4.470 -0.010 0.000 0.224 192 S C 2.324 176.825 174.600 -0.165 0.000 1.035 192 S CA 1.951 59.835 58.200 -0.527 0.000 1.018 192 S CB -0.542 62.498 63.200 -0.266 0.000 0.876 192 S HN 0.346 nan 8.310 nan 0.000 0.448 193 S N 1.467 117.108 115.700 -0.098 0.000 2.383 193 S HA 0.068 4.532 4.470 -0.010 0.000 0.227 193 S C 1.818 176.426 174.600 0.014 0.000 1.026 193 S CA 1.217 59.419 58.200 0.003 0.000 0.981 193 S CB -0.477 62.775 63.200 0.087 0.000 0.818 193 S HN 0.459 nan 8.310 nan 0.000 0.472 194 L N 0.918 122.152 121.223 0.019 0.000 2.046 194 L HA -0.106 4.228 4.340 -0.010 0.000 0.208 194 L C 2.741 179.581 176.870 -0.051 0.000 1.077 194 L CA 1.047 55.929 54.840 0.071 0.000 0.747 194 L CB -0.430 41.637 42.059 0.013 0.000 0.896 194 L HN 0.164 nan 8.230 nan 0.000 0.432 195 R N -0.031 120.392 120.500 -0.128 0.000 2.115 195 R HA -0.131 4.203 4.340 -0.010 0.000 0.226 195 R C 2.007 178.236 176.300 -0.117 0.000 1.100 195 R CA 0.964 56.951 56.100 -0.189 0.000 0.980 195 R CB -0.491 29.768 30.300 -0.067 0.000 0.875 195 R HN 0.480 nan 8.270 nan 0.000 0.445 196 E N 0.952 121.107 120.200 -0.075 0.000 2.072 196 E HA -0.198 4.146 4.350 -0.010 0.000 0.191 196 E C 1.903 178.407 176.600 -0.160 0.000 0.985 196 E CA 1.295 57.651 56.400 -0.073 0.000 0.801 196 E CB 0.126 29.798 29.700 -0.046 0.000 0.750 196 E HN 0.174 nan 8.360 nan 0.000 0.452 197 K N -0.863 119.375 120.400 -0.269 0.000 2.007 197 K HA -0.140 4.174 4.320 -0.010 0.000 0.206 197 K C 1.460 177.695 176.600 -0.607 0.000 1.047 197 K CA 1.442 57.400 56.287 -0.548 0.000 0.937 197 K CB -0.031 31.886 32.500 -0.972 0.000 0.718 197 K HN 0.159 nan 8.250 nan 0.000 0.438 198 Y N -0.210 119.971 120.300 -0.198 0.000 2.458 198 Y HA 0.265 4.809 4.550 -0.010 0.000 0.254 198 Y C 1.258 177.026 175.900 -0.219 0.000 1.120 198 Y CA 0.212 58.217 58.100 -0.158 0.000 1.282 198 Y CB 0.553 38.946 38.460 -0.112 0.000 1.109 198 Y HN 0.379 nan 8.280 nan 0.000 0.526 199 G N 0.576 109.293 108.800 -0.139 0.000 2.566 199 G HA2 -0.375 3.580 3.960 -0.010 0.000 0.280 199 G HA3 -0.375 3.580 3.960 -0.010 0.000 0.280 199 G C -0.020 174.546 174.900 -0.557 0.000 1.225 199 G CA 0.441 45.425 45.100 -0.192 0.000 0.966 199 G HN 0.331 nan 8.290 nan 0.000 0.560 200 Y N 1.873 122.104 120.300 -0.116 0.000 2.645 200 Y HA 0.351 4.895 4.550 -0.010 0.000 0.307 200 Y C 2.269 178.055 175.900 -0.191 0.000 1.151 200 Y CA 0.490 58.480 58.100 -0.182 0.000 1.291 200 Y CB 0.384 38.764 38.460 -0.132 0.000 1.135 200 Y HN 0.428 nan 8.280 nan 0.000 0.523 201 K N 0.489 120.809 120.400 -0.133 0.000 2.209 201 K HA -0.067 4.248 4.320 -0.010 0.000 0.204 201 K C -0.285 176.323 176.600 0.013 0.000 1.048 201 K CA 1.076 57.360 56.287 -0.005 0.000 0.940 201 K CB 0.048 32.630 32.500 0.136 0.000 0.729 201 K HN 0.356 nan 8.250 nan 0.000 0.451 202 F N -2.694 117.134 119.950 -0.202 0.000 2.645 202 F HA 0.418 4.939 4.527 -0.009 0.000 0.310 202 F C -0.577 175.055 175.800 -0.279 0.000 1.102 202 F CA -1.475 56.369 58.000 -0.259 0.000 0.952 202 F CB 0.774 39.626 39.000 -0.247 0.000 1.326 202 F HN -0.224 nan 8.300 nan 0.000 0.456 203 H N 1.890 120.897 119.070 -0.105 0.000 2.511 203 H HA 0.571 5.121 4.556 -0.010 0.000 0.346 203 H C -0.582 174.744 175.328 -0.004 0.000 1.128 203 H CA -0.085 55.900 56.048 -0.105 0.000 1.342 203 H CB 1.991 31.619 29.762 -0.223 0.000 1.470 203 H HN 0.569 nan 8.280 nan 0.000 0.546 204 I N 4.132 124.800 120.570 0.163 0.000 2.433 204 I HA 0.126 4.290 4.170 -0.010 0.000 0.292 204 I C -0.641 175.560 176.117 0.140 0.000 1.001 204 I CA -0.653 60.717 61.300 0.117 0.000 1.119 204 I CB 1.442 39.470 38.000 0.045 0.000 1.289 204 I HN 0.104 nan 8.210 nan 0.000 0.438 205 L N 5.542 126.751 121.223 -0.025 0.000 2.322 205 L HA 0.568 4.902 4.340 -0.010 0.000 0.269 205 L C -0.648 176.291 176.870 0.115 0.000 1.012 205 L CA -0.563 54.200 54.840 -0.129 0.000 0.815 205 L CB 1.478 43.139 42.059 -0.663 0.000 1.295 205 L HN 0.485 nan 8.230 nan 0.000 0.438 206 H N -0.117 119.051 119.070 0.165 0.000 2.947 206 H HA 0.409 4.959 4.556 -0.010 0.000 0.354 206 H C -1.798 173.716 175.328 0.310 0.000 1.085 206 H CA -0.632 55.574 56.048 0.263 0.000 1.253 206 H CB 1.500 31.539 29.762 0.462 0.000 1.757 206 H HN 0.521 nan 8.280 nan 0.000 0.523 207 D N 4.142 124.297 120.400 -0.408 0.000 2.349 207 D HA 0.145 4.779 4.640 -0.010 0.000 0.232 207 D C 0.537 176.710 176.300 -0.211 0.000 1.071 207 D CA -0.280 53.639 54.000 -0.134 0.000 0.832 207 D CB 1.757 42.526 40.800 -0.052 0.000 1.086 207 D HN 0.391 nan 8.370 nan 0.000 0.504 208 V N 3.570 123.525 119.914 0.069 0.000 2.871 208 V HA -0.128 3.986 4.120 -0.010 0.000 0.256 208 V C 0.917 177.013 176.094 0.005 0.000 1.082 208 V CA 0.767 63.136 62.300 0.114 0.000 1.105 208 V CB -1.185 30.730 31.823 0.153 0.000 0.713 208 V HN 0.870 nan 8.190 nan 0.000 0.473 209 H N 1.051 120.052 119.070 -0.114 0.000 2.791 209 H HA -0.238 4.312 4.556 -0.010 0.000 0.302 209 H C 1.078 176.314 175.328 -0.154 0.000 1.198 209 H CA 0.834 56.792 56.048 -0.151 0.000 1.145 209 H CB -1.552 28.087 29.762 -0.205 0.000 1.385 209 H HN 0.926 nan 8.280 nan 0.000 0.409 210 E N -1.618 118.504 120.200 -0.130 0.000 2.403 210 E HA -0.384 3.960 4.350 -0.010 0.000 0.241 210 E C 0.630 177.142 176.600 -0.146 0.000 1.201 210 E CA 1.288 57.613 56.400 -0.126 0.000 0.721 210 E CB -1.149 28.469 29.700 -0.136 0.000 1.245 210 E HN 0.834 nan 8.360 nan 0.000 0.392 211 R N 0.464 120.865 120.500 -0.164 0.000 2.313 211 R HA 0.237 4.571 4.340 -0.010 0.000 0.199 211 R C 0.785 177.005 176.300 -0.133 0.000 0.958 211 R CA 0.312 56.321 56.100 -0.153 0.000 1.047 211 R CB 0.161 30.256 30.300 -0.341 0.000 0.955 211 R HN 0.271 nan 8.270 nan 0.000 0.481 212 L N 1.289 122.423 121.223 -0.149 0.000 2.331 212 L HA 0.401 4.735 4.340 -0.010 0.000 0.275 212 L C -0.151 176.577 176.870 -0.237 0.000 1.022 212 L CA -1.167 53.570 54.840 -0.172 0.000 0.812 212 L CB 0.894 42.942 42.059 -0.017 0.000 1.257 212 L HN -0.175 nan 8.230 nan 0.000 0.435 213 F N 1.892 121.817 119.950 -0.042 0.000 2.440 213 F HA 0.219 4.740 4.527 -0.009 0.000 0.323 213 F C -1.227 174.438 175.800 -0.225 0.000 1.192 213 F CA -1.681 56.238 58.000 -0.135 0.000 1.252 213 F CB -0.243 38.681 39.000 -0.126 0.000 1.214 213 F HN 0.315 nan 8.300 nan 0.000 0.578 214 P HA -0.173 nan 4.420 nan 0.000 0.215 214 P C 1.319 178.433 177.300 -0.311 0.000 1.157 214 P CA 1.688 64.473 63.100 -0.526 0.000 0.868 214 P CB 0.092 30.773 31.700 -1.699 0.000 0.788 215 N N -0.728 117.802 118.700 -0.283 0.000 2.205 215 N HA -0.197 4.537 4.740 -0.010 0.000 0.186 215 N C 1.758 177.294 175.510 0.043 0.000 1.015 215 N CA 1.234 54.252 53.050 -0.054 0.000 0.862 215 N CB -0.381 38.099 38.487 -0.011 0.000 0.986 215 N HN 0.152 nan 8.380 nan 0.000 0.429 216 Q N -0.527 119.311 119.800 0.062 0.000 2.124 216 Q HA -0.065 4.269 4.340 -0.010 0.000 0.202 216 Q C 2.159 178.248 176.000 0.148 0.000 0.977 216 Q CA 1.420 57.291 55.803 0.113 0.000 0.850 216 Q CB -0.201 28.605 28.738 0.114 0.000 0.901 216 Q HN 0.535 nan 8.270 nan 0.000 0.429 217 A N 0.511 123.400 122.820 0.116 0.000 1.883 217 A HA -0.172 4.142 4.320 -0.010 0.000 0.217 217 A C 2.356 180.062 177.584 0.203 0.000 1.186 217 A CA 1.561 53.703 52.037 0.175 0.000 0.624 217 A CB -0.861 18.212 19.000 0.121 0.000 0.822 217 A HN 0.214 nan 8.150 nan 0.000 0.444 218 V N -0.123 119.882 119.914 0.151 0.000 2.255 218 V HA -0.373 3.742 4.120 -0.010 0.000 0.247 218 V C 2.674 178.844 176.094 0.125 0.000 1.051 218 V CA 2.434 64.820 62.300 0.143 0.000 1.018 218 V CB -1.061 30.850 31.823 0.147 0.000 0.641 218 V HN 0.650 nan 8.190 nan 0.000 0.445 219 Q N -1.282 118.596 119.800 0.130 0.000 2.084 219 Q HA -0.223 4.111 4.340 -0.010 0.000 0.202 219 Q C 2.153 178.228 176.000 0.124 0.000 0.978 219 Q CA 2.143 58.014 55.803 0.112 0.000 0.844 219 Q CB -0.274 28.536 28.738 0.120 0.000 0.898 219 Q HN 0.675 nan 8.270 nan 0.000 0.426 220 F N 0.918 120.892 119.950 0.040 0.000 2.146 220 F HA -0.131 4.390 4.527 -0.010 0.000 0.298 220 F C 2.103 177.910 175.800 0.012 0.000 1.096 220 F CA 1.176 59.191 58.000 0.025 0.000 1.275 220 F CB -0.509 38.523 39.000 0.053 0.000 1.008 220 F HN 0.002 nan 8.300 nan 0.000 0.480 221 A N 0.620 123.453 122.820 0.022 0.000 1.892 221 A HA -0.262 4.052 4.320 -0.010 0.000 0.218 221 A C 2.304 179.800 177.584 -0.146 0.000 1.188 221 A CA 2.193 54.184 52.037 -0.077 0.000 0.631 221 A CB -0.759 18.277 19.000 0.059 0.000 0.822 221 A HN 0.485 nan 8.150 nan 0.000 0.447 222 K N -0.860 119.491 120.400 -0.082 0.000 2.097 222 K HA -0.110 4.204 4.320 -0.010 0.000 0.205 222 K C 1.393 177.906 176.600 -0.145 0.000 1.050 222 K CA 1.301 57.535 56.287 -0.087 0.000 0.938 222 K CB -0.234 32.246 32.500 -0.033 0.000 0.718 222 K HN 0.374 nan 8.250 nan 0.000 0.442 223 D N 0.494 120.795 120.400 -0.165 0.000 2.224 223 D HA -0.104 4.530 4.640 -0.010 0.000 0.205 223 D C 1.652 177.823 176.300 -0.215 0.000 0.965 223 D CA 0.636 54.550 54.000 -0.143 0.000 0.852 223 D CB 0.118 40.863 40.800 -0.092 0.000 0.947 223 D HN -0.062 nan 8.370 nan 0.000 0.494 224 V N 0.489 120.153 119.914 -0.417 0.000 3.506 224 V HA -0.042 4.072 4.120 -0.010 0.000 0.263 224 V C 1.999 177.865 176.094 -0.379 0.000 1.203 224 V CA 0.781 62.792 62.300 -0.481 0.000 1.133 224 V CB 0.044 31.273 31.823 -0.989 0.000 0.802 224 V HN 0.066 nan 8.190 nan 0.000 0.459 225 E N 1.354 121.374 120.200 -0.300 0.000 2.114 225 E HA -0.339 4.005 4.350 -0.010 0.000 0.199 225 E C 2.066 178.527 176.600 -0.233 0.000 1.008 225 E CA 2.158 58.427 56.400 -0.218 0.000 0.810 225 E CB -0.090 29.514 29.700 -0.160 0.000 0.739 225 E HN 0.848 nan 8.360 nan 0.000 0.456 226 K N -0.799 119.387 120.400 -0.357 0.000 2.283 226 K HA -0.154 4.160 4.320 -0.010 0.000 0.202 226 K C 1.277 177.629 176.600 -0.413 0.000 1.048 226 K CA 1.390 57.428 56.287 -0.414 0.000 0.948 226 K CB -0.285 31.883 32.500 -0.554 0.000 0.742 226 K HN 0.204 nan 8.250 nan 0.000 0.458 227 Y N 1.598 121.850 120.300 -0.080 0.000 2.490 227 Y HA 0.206 4.750 4.550 -0.010 0.000 0.281 227 Y C -0.386 175.573 175.900 0.097 0.000 1.174 227 Y CA -0.277 57.832 58.100 0.015 0.000 1.295 227 Y CB -0.072 38.367 38.460 -0.035 0.000 1.062 227 Y HN -0.035 nan 8.280 nan 0.000 0.522 228 K N -0.530 119.938 120.400 0.114 0.000 3.393 228 K HA -0.167 4.147 4.320 -0.010 0.000 0.272 228 K C -2.834 173.898 176.600 0.220 0.000 1.004 228 K CA -0.083 56.298 56.287 0.157 0.000 0.764 228 K CB -1.486 31.154 32.500 0.233 0.000 1.373 228 K HN 0.237 nan 8.250 nan 0.000 0.458 229 P HA -0.102 nan 4.420 nan 0.000 0.267 229 P C 0.400 177.859 177.300 0.265 0.000 1.200 229 P CA -0.065 63.196 63.100 0.268 0.000 0.772 229 P CB 0.418 32.199 31.700 0.135 0.000 0.855 230 Y N 3.566 123.939 120.300 0.121 0.000 2.200 230 Y HA -0.026 4.519 4.550 -0.009 0.000 0.290 230 Y C 0.614 176.505 175.900 -0.016 0.000 1.137 230 Y CA 1.503 59.587 58.100 -0.028 0.000 1.163 230 Y CB 0.040 38.346 38.460 -0.258 0.000 0.988 230 Y HN 0.353 nan 8.280 nan 0.000 0.518 231 F N -1.798 118.181 119.950 0.048 0.000 2.713 231 F HA 0.578 5.099 4.527 -0.010 0.000 0.311 231 F C -1.859 174.013 175.800 0.120 0.000 1.141 231 F CA -2.529 55.463 58.000 -0.013 0.000 0.939 231 F CB 0.419 39.269 39.000 -0.250 0.000 1.325 231 F HN -0.377 nan 8.300 nan 0.000 0.453 232 I N 1.890 122.759 120.570 0.499 0.000 2.378 232 I HA 0.403 4.567 4.170 -0.010 0.000 0.291 232 I C -0.393 175.961 176.117 0.395 0.000 0.992 232 I CA -0.525 61.067 61.300 0.486 0.000 1.154 232 I CB 1.384 39.632 38.000 0.414 0.000 1.315 232 I HN 0.859 nan 8.210 nan 0.000 0.448 233 E N 5.047 125.468 120.200 0.370 0.000 2.191 233 E HA 0.244 4.588 4.350 -0.010 0.000 0.274 233 E C -0.901 175.767 176.600 0.113 0.000 0.948 233 E CA -0.368 56.130 56.400 0.163 0.000 0.802 233 E CB 0.955 30.787 29.700 0.221 0.000 1.137 233 E HN 0.503 nan 8.360 nan 0.000 0.397 234 D N 3.101 123.517 120.400 0.026 0.000 2.697 234 D HA -0.227 4.407 4.640 -0.010 0.000 0.235 234 D C 0.501 176.835 176.300 0.056 0.000 1.167 234 D CA 0.574 54.579 54.000 0.009 0.000 0.656 234 D CB -1.035 39.743 40.800 -0.036 0.000 1.025 234 D HN 0.591 nan 8.370 nan 0.000 0.419 235 I N -0.892 119.741 120.570 0.106 0.000 2.676 235 I HA -0.064 4.100 4.170 -0.010 0.000 0.259 235 I C 0.647 176.820 176.117 0.094 0.000 1.194 235 I CA 0.911 62.295 61.300 0.140 0.000 1.473 235 I CB 0.270 38.398 38.000 0.213 0.000 1.096 235 I HN 0.095 nan 8.210 nan 0.000 0.443 236 L N 0.888 122.160 121.223 0.082 0.000 2.371 236 L HA 0.474 4.808 4.340 -0.010 0.000 0.262 236 L C -2.442 174.465 176.870 0.062 0.000 1.006 236 L CA -2.002 52.882 54.840 0.072 0.000 0.818 236 L CB 1.983 44.117 42.059 0.124 0.000 1.354 236 L HN -0.205 nan 8.230 nan 0.000 0.415 237 P HA 0.140 nan 4.420 nan 0.000 0.272 237 P C -2.414 174.966 177.300 0.134 0.000 1.230 237 P CA -1.311 61.824 63.100 0.059 0.000 0.788 237 P CB 0.296 32.017 31.700 0.035 0.000 0.949 238 P HA -0.185 nan 4.420 nan 0.000 0.217 238 P C 0.824 178.189 177.300 0.108 0.000 1.148 238 P CA 1.709 64.964 63.100 0.257 0.000 0.828 238 P CB -0.197 31.683 31.700 0.299 0.000 0.783 239 D N -2.502 117.949 120.400 0.084 0.000 2.340 239 D HA -0.022 4.612 4.640 -0.010 0.000 0.217 239 D C 1.026 177.395 176.300 0.114 0.000 1.081 239 D CA 0.408 54.444 54.000 0.061 0.000 0.842 239 D CB -0.303 40.523 40.800 0.044 0.000 0.934 239 D HN 0.118 nan 8.370 nan 0.000 0.511 240 Q N 0.002 119.900 119.800 0.164 0.000 2.112 240 Q HA 0.185 4.519 4.340 -0.010 0.000 0.222 240 Q C 0.675 176.869 176.000 0.324 0.000 0.798 240 Q CA -0.199 55.775 55.803 0.286 0.000 1.060 240 Q CB 0.491 29.379 28.738 0.250 0.000 1.184 240 Q HN 0.189 nan 8.270 nan 0.000 0.475 241 N N 1.171 119.999 118.700 0.213 0.000 2.443 241 N HA -0.141 4.593 4.740 -0.010 0.000 0.184 241 N C 0.983 176.593 175.510 0.167 0.000 1.037 241 N CA 0.763 53.932 53.050 0.198 0.000 0.896 241 N CB 0.379 38.972 38.487 0.177 0.000 0.959 241 N HN 0.326 nan 8.380 nan 0.000 0.442 242 E N -0.491 119.781 120.200 0.120 0.000 2.209 242 E HA -0.168 4.176 4.350 -0.010 0.000 0.196 242 E C 1.305 177.905 176.600 0.000 0.000 0.993 242 E CA 0.823 57.229 56.400 0.011 0.000 0.819 242 E CB -0.365 29.282 29.700 -0.088 0.000 0.745 242 E HN 0.494 nan 8.360 nan 0.000 0.477 243 W N 0.536 121.860 121.300 0.041 0.000 2.468 243 W HA -0.043 4.611 4.660 -0.010 0.000 0.262 243 W C 1.462 178.012 176.519 0.052 0.000 1.241 243 W CA 0.469 57.844 57.345 0.050 0.000 1.232 243 W CB -0.353 29.146 29.460 0.065 0.000 1.124 243 W HN 0.073 nan 8.180 nan 0.000 0.597 244 L N -0.080 121.285 121.223 0.238 0.000 2.187 244 L HA -0.167 4.168 4.340 -0.010 0.000 0.213 244 L C 2.693 179.631 176.870 0.113 0.000 1.100 244 L CA 1.301 56.239 54.840 0.163 0.000 0.765 244 L CB -1.394 40.738 42.059 0.122 0.000 0.904 244 L HN 0.153 nan 8.230 nan 0.000 0.437 245 G N -0.590 108.252 108.800 0.071 0.000 2.476 245 G HA2 -0.364 3.590 3.960 -0.010 0.000 0.218 245 G HA3 -0.364 3.590 3.960 -0.010 0.000 0.218 245 G C 1.519 176.449 174.900 0.049 0.000 1.164 245 G CA 0.918 46.036 45.100 0.029 0.000 0.768 245 G HN 0.446 nan 8.290 nan 0.000 0.560 246 Q N -0.295 119.557 119.800 0.087 0.000 2.224 246 Q HA 0.044 4.378 4.340 -0.010 0.000 0.203 246 Q C 2.499 178.561 176.000 0.105 0.000 0.970 246 Q CA 0.700 56.565 55.803 0.103 0.000 0.865 246 Q CB -0.144 28.699 28.738 0.175 0.000 0.922 246 Q HN 0.606 nan 8.270 nan 0.000 0.445 247 I N 0.104 120.746 120.570 0.120 0.000 2.406 247 I HA -0.196 3.969 4.170 -0.010 0.000 0.249 247 I C 2.107 178.264 176.117 0.066 0.000 1.122 247 I CA 0.490 61.850 61.300 0.100 0.000 1.431 247 I CB -0.126 37.947 38.000 0.121 0.000 1.087 247 I HN 0.087 nan 8.210 nan 0.000 0.424 248 R N 0.840 121.375 120.500 0.059 0.000 2.148 248 R HA -0.041 4.293 4.340 -0.010 0.000 0.223 248 R C 2.394 178.709 176.300 0.026 0.000 1.088 248 R CA 1.454 57.577 56.100 0.038 0.000 0.985 248 R CB -0.969 29.350 30.300 0.031 0.000 0.880 248 R HN 0.458 nan 8.270 nan 0.000 0.451 249 S N 0.727 116.444 115.700 0.029 0.000 2.453 249 S HA -0.119 4.345 4.470 -0.010 0.000 0.231 249 S C 1.614 176.223 174.600 0.015 0.000 1.005 249 S CA 0.778 58.989 58.200 0.018 0.000 0.949 249 S CB -0.020 63.191 63.200 0.017 0.000 0.774 249 S HN 0.546 nan 8.310 nan 0.000 0.510 250 Q N 0.530 120.342 119.800 0.021 0.000 2.140 250 Q HA 0.232 4.566 4.340 -0.010 0.000 0.227 250 Q C 0.058 176.060 176.000 0.004 0.000 0.798 250 Q CA 0.044 55.855 55.803 0.012 0.000 0.987 250 Q CB 0.603 29.352 28.738 0.019 0.000 1.161 250 Q HN 0.502 nan 8.270 nan 0.000 0.480 251 T N -1.808 112.750 114.554 0.006 0.000 2.906 251 T HA 0.447 4.792 4.350 -0.010 0.000 0.295 251 T C 0.355 175.051 174.700 -0.006 0.000 1.075 251 T CA -0.153 61.942 62.100 -0.008 0.000 1.005 251 T CB 1.723 70.586 68.868 -0.009 0.000 1.136 251 T HN 0.117 nan 8.240 nan 0.000 0.498 252 S N -0.326 115.363 115.700 -0.018 0.000 2.572 252 S HA 0.228 4.692 4.470 -0.010 0.000 0.228 252 S C 0.471 175.069 174.600 -0.003 0.000 0.963 252 S CA -0.553 57.640 58.200 -0.011 0.000 0.939 252 S CB -0.553 62.636 63.200 -0.019 0.000 0.804 252 S HN 0.792 nan 8.310 nan 0.000 0.480 253 T N 5.872 120.422 114.554 -0.007 0.000 2.853 253 T HA 0.302 4.646 4.350 -0.010 0.000 0.298 253 T C -2.595 172.140 174.700 0.059 0.000 0.978 253 T CA -0.627 61.475 62.100 0.005 0.000 1.152 253 T CB 0.587 69.438 68.868 -0.028 0.000 0.914 253 T HN 0.293 nan 8.240 nan 0.000 0.539 254 P HA 0.395 nan 4.420 nan 0.000 0.279 254 P C -0.821 176.618 177.300 0.232 0.000 1.239 254 P CA -0.437 62.766 63.100 0.171 0.000 0.789 254 P CB 0.636 32.484 31.700 0.248 0.000 0.933 255 L N 1.858 123.208 121.223 0.212 0.000 2.365 255 L HA 0.791 5.125 4.340 -0.010 0.000 0.273 255 L C 0.021 176.958 176.870 0.112 0.000 1.000 255 L CA -0.918 54.017 54.840 0.159 0.000 0.819 255 L CB 2.081 44.207 42.059 0.112 0.000 1.284 255 L HN 0.350 nan 8.230 nan 0.000 0.418 256 A N 1.756 124.533 122.820 -0.072 0.000 2.356 256 A HA 0.845 5.159 4.320 -0.010 0.000 0.310 256 A C -0.606 176.847 177.584 -0.220 0.000 1.075 256 A CA -0.447 51.402 52.037 -0.313 0.000 0.746 256 A CB 2.078 20.334 19.000 -1.239 0.000 1.221 256 A HN 0.608 nan 8.150 nan 0.000 0.443 257 T N -0.250 114.184 114.554 -0.201 0.000 2.792 257 T HA 0.657 5.001 4.350 -0.010 0.000 0.303 257 T C 0.478 174.902 174.700 -0.459 0.000 1.310 257 T CA 0.706 62.659 62.100 -0.245 0.000 1.007 257 T CB 1.368 70.174 68.868 -0.103 0.000 1.335 257 T HN 2.351 nan 8.240 nan 0.000 0.504 258 G N 1.341 109.665 108.800 -0.793 0.000 2.273 258 G HA2 -0.152 3.802 3.960 -0.010 0.000 0.162 258 G HA3 -0.152 3.802 3.960 -0.010 0.000 0.162 258 G C 0.712 175.113 174.900 -0.832 0.000 1.006 258 G CA 0.934 45.072 45.100 -1.604 0.000 0.704 258 G HN 0.922 nan 8.290 nan 0.000 0.487 259 E N 0.414 120.329 120.200 -0.474 0.000 2.209 259 E HA 0.003 4.348 4.350 -0.010 0.000 0.196 259 E C 2.087 178.540 176.600 -0.245 0.000 0.993 259 E CA 1.042 57.242 56.400 -0.333 0.000 0.819 259 E CB -0.196 29.128 29.700 -0.627 0.000 0.745 259 E HN 0.517 nan 8.360 nan 0.000 0.477 260 L N 0.395 121.478 121.223 -0.234 0.000 2.509 260 L HA 0.129 4.463 4.340 -0.010 0.000 0.222 260 L C 0.221 177.192 176.870 0.168 0.000 1.123 260 L CA -0.456 54.348 54.840 -0.061 0.000 0.856 260 L CB 0.009 42.053 42.059 -0.024 0.000 0.985 260 L HN 0.036 nan 8.230 nan 0.000 0.456 261 F N 1.437 121.426 119.950 0.065 0.000 2.518 261 F HA 0.061 4.582 4.527 -0.009 0.000 0.359 261 F C 1.032 176.938 175.800 0.178 0.000 1.118 261 F CA -0.783 57.312 58.000 0.158 0.000 1.287 261 F CB 0.079 39.295 39.000 0.360 0.000 1.132 261 F HN 0.172 nan 8.300 nan 0.000 0.587 262 N N -0.376 118.528 118.700 0.340 0.000 2.217 262 N HA 0.082 4.817 4.740 -0.010 0.000 0.239 262 N C -1.007 174.594 175.510 0.152 0.000 1.330 262 N CA -0.396 52.803 53.050 0.249 0.000 0.838 262 N CB 0.080 38.625 38.487 0.096 0.000 1.287 262 N HN 0.416 nan 8.380 nan 0.000 0.498 263 N N 0.472 119.184 118.700 0.019 0.000 2.336 263 N HA 0.350 5.084 4.740 -0.010 0.000 0.290 263 N C -2.425 172.605 175.510 -0.799 0.000 1.058 263 N CA -1.416 51.486 53.050 -0.245 0.000 0.865 263 N CB 2.697 41.058 38.487 -0.210 0.000 1.581 263 N HN -0.264 nan 8.380 nan 0.000 0.480 264 P HA -0.018 nan 4.420 nan 0.000 0.219 264 P C 1.478 178.007 177.300 -1.284 0.000 1.146 264 P CA 1.002 63.029 63.100 -1.789 0.000 0.808 264 P CB 0.271 31.537 31.700 -0.723 0.000 0.779 265 M N -0.994 118.175 119.600 -0.719 0.000 2.557 265 M HA -0.067 4.407 4.480 -0.010 0.000 0.259 265 M C 1.562 177.551 176.300 -0.518 0.000 1.086 265 M CA 1.302 56.308 55.300 -0.489 0.000 1.096 265 M CB -1.200 31.217 32.600 -0.305 0.000 1.424 265 M HN 0.122 nan 8.290 nan 0.000 0.488 266 E N -0.905 118.871 120.200 -0.707 0.000 2.158 266 E HA -0.175 4.170 4.350 -0.010 0.000 0.191 266 E C 1.648 177.788 176.600 -0.767 0.000 0.982 266 E CA 1.378 57.267 56.400 -0.851 0.000 0.823 266 E CB 0.012 28.954 29.700 -1.263 0.000 0.766 266 E HN 0.781 nan 8.360 nan 0.000 0.468 267 W N 0.100 121.125 121.300 -0.459 0.000 2.901 267 W HA 0.349 5.004 4.660 -0.009 0.000 0.281 267 W C 1.390 177.854 176.519 -0.091 0.000 1.167 267 W CA -0.397 56.859 57.345 -0.149 0.000 1.506 267 W CB 0.036 29.549 29.460 0.089 0.000 0.985 267 W HN -0.266 nan 8.180 nan 0.000 0.590 268 K N 0.997 121.309 120.400 -0.147 0.000 2.009 268 K HA -0.206 4.109 4.320 -0.010 0.000 0.210 268 K C 2.298 178.853 176.600 -0.074 0.000 1.049 268 K CA 2.176 58.446 56.287 -0.030 0.000 0.929 268 K CB -0.574 31.839 32.500 -0.145 0.000 0.714 268 K HN 0.189 nan 8.250 nan 0.000 0.440 269 S N 0.935 116.571 115.700 -0.107 0.000 2.395 269 S HA -0.069 4.395 4.470 -0.010 0.000 0.225 269 S C 1.942 176.482 174.600 -0.100 0.000 1.027 269 S CA 0.544 58.674 58.200 -0.115 0.000 0.965 269 S CB -0.111 63.028 63.200 -0.101 0.000 0.812 269 S HN 0.265 nan 8.310 nan 0.000 0.482 270 L N 1.317 122.515 121.223 -0.041 0.000 2.046 270 L HA 0.075 4.409 4.340 -0.010 0.000 0.208 270 L C 2.020 178.879 176.870 -0.019 0.000 1.077 270 L CA 1.781 56.629 54.840 0.013 0.000 0.747 270 L CB -0.402 41.727 42.059 0.117 0.000 0.896 270 L HN 0.392 nan 8.230 nan 0.000 0.432 271 I N -0.436 120.117 120.570 -0.027 0.000 2.233 271 I HA -0.193 3.971 4.170 -0.010 0.000 0.243 271 I C 2.638 178.503 176.117 -0.419 0.000 1.093 271 I CA 1.002 62.239 61.300 -0.105 0.000 1.380 271 I CB -0.689 37.309 38.000 -0.002 0.000 1.067 271 I HN 0.323 nan 8.210 nan 0.000 0.413 272 A N 0.770 123.176 122.820 -0.690 0.000 1.978 272 A HA -0.179 4.135 4.320 -0.010 0.000 0.220 272 A C 1.819 179.067 177.584 -0.560 0.000 1.170 272 A CA 1.711 53.008 52.037 -1.233 0.000 0.636 272 A CB -0.559 17.996 19.000 -0.742 0.000 0.810 272 A HN 0.458 nan 8.150 nan 0.000 0.448 273 N N -0.609 117.925 118.700 -0.275 0.000 2.268 273 N HA 0.075 4.809 4.740 -0.010 0.000 0.204 273 N C -0.393 175.077 175.510 -0.065 0.000 1.124 273 N CA 0.193 53.169 53.050 -0.123 0.000 0.838 273 N CB 0.134 38.570 38.487 -0.085 0.000 0.994 273 N HN 0.437 nan 8.380 nan 0.000 0.489 274 R N 0.290 120.746 120.500 -0.074 0.000 3.525 274 R HA -0.164 4.170 4.340 -0.010 0.000 0.276 274 R C 0.477 176.770 176.300 -0.011 0.000 1.116 274 R CA 0.382 56.473 56.100 -0.015 0.000 0.745 274 R CB -1.552 28.760 30.300 0.020 0.000 1.185 274 R HN 0.272 nan 8.270 nan 0.000 0.454 275 Q N -0.173 119.622 119.800 -0.008 0.000 2.389 275 Q HA 0.057 4.391 4.340 -0.010 0.000 0.204 275 Q C 1.196 177.215 176.000 0.031 0.000 0.944 275 Q CA 1.366 57.180 55.803 0.018 0.000 0.908 275 Q CB 0.621 29.377 28.738 0.030 0.000 1.002 275 Q HN 0.469 nan 8.270 nan 0.000 0.493 276 V N -3.441 116.483 119.914 0.016 0.000 3.102 276 V HA 0.422 4.536 4.120 -0.010 0.000 0.312 276 V C 0.005 176.066 176.094 -0.054 0.000 1.135 276 V CA -0.886 61.420 62.300 0.010 0.000 1.022 276 V CB 2.133 33.972 31.823 0.027 0.000 1.056 276 V HN -0.179 nan 8.190 nan 0.000 0.436 277 D N 0.204 120.553 120.400 -0.085 0.000 2.388 277 D HA 0.259 4.893 4.640 -0.010 0.000 0.208 277 D C -0.504 175.424 176.300 -0.620 0.000 1.035 277 D CA 1.291 55.100 54.000 -0.319 0.000 0.875 277 D CB 0.736 41.358 40.800 -0.297 0.000 0.984 277 D HN 0.507 nan 8.370 nan 0.000 0.508 278 F N 0.817 120.654 119.950 -0.187 0.000 2.574 278 F HA 0.340 4.861 4.527 -0.010 0.000 0.313 278 F C -0.178 175.442 175.800 -0.300 0.000 1.130 278 F CA -0.965 56.877 58.000 -0.264 0.000 0.936 278 F CB 2.150 40.919 39.000 -0.384 0.000 1.219 278 F HN -0.328 nan 8.300 nan 0.000 0.445 279 I N 3.831 124.327 120.570 -0.124 0.000 2.353 279 I HA 0.349 4.513 4.170 -0.010 0.000 0.293 279 I C 0.512 176.477 176.117 -0.254 0.000 0.992 279 I CA -0.411 60.770 61.300 -0.198 0.000 1.268 279 I CB 1.615 39.481 38.000 -0.222 0.000 1.387 279 I HN 0.628 nan 8.210 nan 0.000 0.478 280 R N 3.936 124.301 120.500 -0.226 0.000 2.700 280 R HA 0.234 4.568 4.340 -0.010 0.000 0.377 280 R C -0.312 175.979 176.300 -0.015 0.000 1.130 280 R CA -0.280 55.741 56.100 -0.132 0.000 1.055 280 R CB 0.070 30.262 30.300 -0.180 0.000 1.387 280 R HN 0.537 nan 8.270 nan 0.000 0.580 281 C N 0.524 119.853 119.300 0.049 0.000 2.700 281 C HA 0.093 4.547 4.460 -0.010 0.000 0.397 281 C C 1.103 176.294 174.990 0.334 0.000 1.301 281 C CA -0.235 58.877 59.018 0.156 0.000 2.219 281 C CB -0.104 27.756 27.740 0.199 0.000 2.699 281 C HN 0.466 nan 8.230 nan 0.000 0.669 282 H N 0.168 119.340 119.070 0.169 0.000 2.652 282 H HA 0.276 4.826 4.556 -0.009 0.000 0.298 282 H C 0.844 176.188 175.328 0.027 0.000 1.076 282 H CA -0.253 55.887 56.048 0.154 0.000 1.360 282 H CB 0.801 30.672 29.762 0.181 0.000 1.421 282 H HN 0.417 nan 8.280 nan 0.000 0.464 283 V N 3.257 123.059 119.914 -0.187 0.000 2.282 283 V HA -0.334 3.780 4.120 -0.010 0.000 0.249 283 V C 2.338 178.417 176.094 -0.026 0.000 1.057 283 V CA 2.345 64.479 62.300 -0.277 0.000 1.032 283 V CB -0.803 30.685 31.823 -0.558 0.000 0.645 283 V HN 0.930 nan 8.190 nan 0.000 0.447 284 S N -1.050 114.731 115.700 0.136 0.000 2.447 284 S HA -0.203 4.261 4.470 -0.010 0.000 0.233 284 S C 1.852 176.555 174.600 0.172 0.000 1.006 284 S CA 0.926 59.237 58.200 0.186 0.000 0.957 284 S CB -0.334 62.987 63.200 0.201 0.000 0.773 284 S HN 0.589 nan 8.310 nan 0.000 0.507 285 Q N 1.213 121.131 119.800 0.197 0.000 2.230 285 Q HA 0.099 4.433 4.340 -0.010 0.000 0.202 285 Q C 2.151 178.248 176.000 0.161 0.000 0.963 285 Q CA 1.321 57.174 55.803 0.083 0.000 0.866 285 Q CB -0.314 28.456 28.738 0.054 0.000 0.931 285 Q HN 0.962 nan 8.270 nan 0.000 0.452 286 I N -4.928 115.766 120.570 0.206 0.000 3.883 286 I HA 0.380 4.544 4.170 -0.010 0.000 0.326 286 I C 0.894 177.215 176.117 0.341 0.000 1.283 286 I CA 0.680 62.154 61.300 0.291 0.000 1.161 286 I CB 0.417 38.568 38.000 0.252 0.000 1.012 286 I HN 0.096 nan 8.210 nan 0.000 0.421 287 G N 0.698 109.673 108.800 0.290 0.000 2.143 287 G HA2 0.163 4.117 3.960 -0.010 0.000 0.175 287 G HA3 0.163 4.117 3.960 -0.010 0.000 0.175 287 G C 0.554 175.711 174.900 0.429 0.000 1.004 287 G CA -0.350 45.007 45.100 0.429 0.000 0.671 287 G HN 1.434 nan 8.290 nan 0.000 0.512 288 G N -0.929 107.976 108.800 0.176 0.000 2.500 288 G HA2 0.006 3.960 3.960 -0.010 0.000 0.209 288 G HA3 0.006 3.960 3.960 -0.010 0.000 0.209 288 G C 0.867 175.704 174.900 -0.104 0.000 1.283 288 G CA 0.006 45.148 45.100 0.071 0.000 0.960 288 G HN 0.932 nan 8.290 nan 0.000 0.528 289 I N 0.808 121.310 120.570 -0.113 0.000 2.252 289 I HA -0.140 4.024 4.170 -0.010 0.000 0.245 289 I C 3.098 178.999 176.117 -0.360 0.000 1.102 289 I CA 2.238 63.337 61.300 -0.336 0.000 1.385 289 I CB -0.589 37.138 38.000 -0.455 0.000 1.064 289 I HN 0.675 nan 8.210 nan 0.000 0.414 290 T N 1.758 116.221 114.554 -0.152 0.000 2.607 290 T HA -0.114 4.230 4.350 -0.010 0.000 0.267 290 T C -0.462 173.952 174.700 -0.477 0.000 1.049 290 T CA 1.866 63.823 62.100 -0.238 0.000 1.162 290 T CB -1.378 67.294 68.868 -0.327 0.000 0.863 290 T HN 0.318 nan 8.240 nan 0.000 0.424 291 P HA 0.118 nan 4.420 nan 0.000 0.222 291 P C 1.326 178.486 177.300 -0.233 0.000 1.153 291 P CA 1.049 63.908 63.100 -0.403 0.000 0.798 291 P CB -0.139 31.427 31.700 -0.223 0.000 0.796 292 A N 0.592 123.235 122.820 -0.295 0.000 1.902 292 A HA -0.131 4.183 4.320 -0.010 0.000 0.217 292 A C 2.397 179.888 177.584 -0.154 0.000 1.181 292 A CA 1.305 53.150 52.037 -0.320 0.000 0.623 292 A CB -1.613 16.936 19.000 -0.751 0.000 0.818 292 A HN 0.110 nan 8.150 nan 0.000 0.443 293 L N -0.553 120.489 121.223 -0.302 0.000 2.042 293 L HA -0.253 4.081 4.340 -0.010 0.000 0.210 293 L C 2.616 179.400 176.870 -0.143 0.000 1.076 293 L CA 1.946 56.615 54.840 -0.286 0.000 0.749 293 L CB -0.491 41.295 42.059 -0.455 0.000 0.893 293 L HN 0.383 nan 8.230 nan 0.000 0.432 294 K N -0.244 120.077 120.400 -0.132 0.000 2.025 294 K HA -0.198 4.116 4.320 -0.010 0.000 0.207 294 K C 2.046 178.635 176.600 -0.018 0.000 1.049 294 K CA 1.148 57.399 56.287 -0.060 0.000 0.933 294 K CB -0.413 32.056 32.500 -0.051 0.000 0.714 294 K HN 0.074 nan 8.250 nan 0.000 0.438 295 L N 1.371 122.573 121.223 -0.035 0.000 2.079 295 L HA -0.093 4.241 4.340 -0.010 0.000 0.210 295 L C 2.116 178.957 176.870 -0.047 0.000 1.081 295 L CA 1.939 56.730 54.840 -0.083 0.000 0.752 295 L CB -0.960 40.953 42.059 -0.244 0.000 0.896 295 L HN 0.223 nan 8.230 nan 0.000 0.433 296 G N -1.740 107.076 108.800 0.026 0.000 2.418 296 G HA2 -0.251 3.703 3.960 -0.010 0.000 0.217 296 G HA3 -0.251 3.703 3.960 -0.010 0.000 0.217 296 G C 1.595 176.479 174.900 -0.028 0.000 1.158 296 G CA 0.896 45.987 45.100 -0.014 0.000 0.771 296 G HN 0.480 nan 8.290 nan 0.000 0.545 297 S N 0.154 115.845 115.700 -0.015 0.000 2.371 297 S HA -0.061 4.404 4.470 -0.010 0.000 0.224 297 S C 2.172 176.784 174.600 0.019 0.000 1.029 297 S CA 0.964 59.160 58.200 -0.007 0.000 0.978 297 S CB -0.280 62.914 63.200 -0.009 0.000 0.833 297 S HN 0.283 nan 8.310 nan 0.000 0.466 298 L N 1.674 122.930 121.223 0.056 0.000 1.990 298 L HA -0.185 4.149 4.340 -0.010 0.000 0.213 298 L C 2.293 179.277 176.870 0.189 0.000 1.072 298 L CA 1.855 56.786 54.840 0.152 0.000 0.755 298 L CB -0.955 41.215 42.059 0.186 0.000 0.889 298 L HN 0.334 nan 8.230 nan 0.000 0.432 299 C N -0.468 118.876 119.300 0.074 0.000 2.413 299 C HA -0.140 4.314 4.460 -0.010 0.000 0.276 299 C C 3.021 178.040 174.990 0.049 0.000 1.248 299 C CA 0.664 59.713 59.018 0.051 0.000 1.742 299 C CB -1.716 25.973 27.740 -0.084 0.000 2.017 299 C HN 0.754 nan 8.230 nan 0.000 0.481 300 A N 0.528 123.351 122.820 0.004 0.000 1.933 300 A HA 0.030 4.344 4.320 -0.010 0.000 0.218 300 A C 2.371 179.919 177.584 -0.059 0.000 1.175 300 A CA 2.063 54.091 52.037 -0.015 0.000 0.628 300 A CB -0.883 18.113 19.000 -0.006 0.000 0.814 300 A HN 0.599 nan 8.150 nan 0.000 0.444 301 A N -1.500 121.253 122.820 -0.111 0.000 1.978 301 A HA -0.019 4.295 4.320 -0.010 0.000 0.220 301 A C 1.607 178.892 177.584 -0.498 0.000 1.170 301 A CA 1.511 53.351 52.037 -0.330 0.000 0.636 301 A CB -0.607 18.119 19.000 -0.457 0.000 0.810 301 A HN 0.503 nan 8.150 nan 0.000 0.448 302 F N -1.292 118.644 119.950 -0.023 0.000 2.664 302 F HA 0.389 4.910 4.527 -0.010 0.000 0.303 302 F C 1.745 177.517 175.800 -0.046 0.000 1.092 302 F CA 0.375 58.359 58.000 -0.026 0.000 1.305 302 F CB 0.258 39.249 39.000 -0.015 0.000 1.054 302 F HN 0.340 nan 8.300 nan 0.000 0.565 303 G N 0.554 109.374 108.800 0.033 0.000 2.143 303 G HA2 -0.253 3.701 3.960 -0.010 0.000 0.249 303 G HA3 -0.253 3.701 3.960 -0.010 0.000 0.249 303 G C 0.007 174.871 174.900 -0.060 0.000 0.981 303 G CA 0.113 45.204 45.100 -0.016 0.000 0.665 303 G HN 0.133 nan 8.290 nan 0.000 0.528 304 V N 0.862 120.752 119.914 -0.040 0.000 2.498 304 V HA 0.572 4.686 4.120 -0.010 0.000 0.279 304 V C 1.021 176.999 176.094 -0.194 0.000 1.048 304 V CA -0.384 61.840 62.300 -0.127 0.000 0.967 304 V CB 1.248 33.031 31.823 -0.067 0.000 0.988 304 V HN 0.427 nan 8.190 nan 0.000 0.473 305 R N 3.670 123.970 120.500 -0.334 0.000 2.549 305 R HA 0.674 5.008 4.340 -0.010 0.000 0.267 305 R C -0.596 175.577 176.300 -0.212 0.000 1.045 305 R CA -0.437 55.491 56.100 -0.285 0.000 1.115 305 R CB 1.028 31.104 30.300 -0.373 0.000 1.121 305 R HN 0.595 nan 8.270 nan 0.000 0.543 306 I N 0.552 121.003 120.570 -0.198 0.000 2.493 306 I HA 0.511 4.676 4.170 -0.010 0.000 0.298 306 I C -0.404 175.560 176.117 -0.254 0.000 0.998 306 I CA -0.605 60.446 61.300 -0.415 0.000 1.137 306 I CB 2.086 39.646 38.000 -0.733 0.000 1.310 306 I HN 0.635 nan 8.210 nan 0.000 0.445 307 A N 5.957 128.597 122.820 -0.300 0.000 3.156 307 A HA 0.365 4.679 4.320 -0.010 0.000 0.311 307 A C -1.319 176.246 177.584 -0.032 0.000 1.129 307 A CA -0.488 51.522 52.037 -0.046 0.000 0.809 307 A CB -0.082 18.991 19.000 0.122 0.000 1.257 307 A HN 0.717 nan 8.150 nan 0.000 0.491 308 W N 1.544 122.857 121.300 0.021 0.000 2.257 308 W HA 0.118 4.772 4.660 -0.011 0.000 0.337 308 W C 1.184 177.702 176.519 -0.001 0.000 1.321 308 W CA 0.468 57.795 57.345 -0.030 0.000 1.267 308 W CB 0.262 29.665 29.460 -0.094 0.000 1.187 308 W HN 0.592 nan 8.180 nan 0.000 0.565 309 H N 2.669 121.829 119.070 0.151 0.000 3.145 309 H HA 0.026 4.577 4.556 -0.009 0.000 0.288 309 H C -0.426 174.856 175.328 -0.076 0.000 0.969 309 H CA 0.633 56.717 56.048 0.060 0.000 1.444 309 H CB 0.538 30.371 29.762 0.118 0.000 1.500 309 H HN 0.317 nan 8.280 nan 0.000 0.552 310 T N 9.083 123.460 114.554 -0.294 0.000 3.418 310 T HA 0.215 4.559 4.350 -0.010 0.000 0.315 310 T C -2.441 172.034 174.700 -0.375 0.000 1.447 310 T CA -0.986 60.908 62.100 -0.342 0.000 1.641 310 T CB 1.274 70.018 68.868 -0.208 0.000 0.904 310 T HN 0.577 nan 8.240 nan 0.000 0.640 311 P HA 0.259 nan 4.420 nan 0.000 0.302 311 P C 1.141 178.288 177.300 -0.255 0.000 1.307 311 P CA -0.477 62.402 63.100 -0.369 0.000 0.754 311 P CB 0.842 32.300 31.700 -0.404 0.000 1.298 312 S N -1.526 114.031 115.700 -0.238 0.000 2.453 312 S HA -0.092 4.372 4.470 -0.010 0.000 0.231 312 S C 0.772 175.166 174.600 -0.344 0.000 1.005 312 S CA 0.555 58.634 58.200 -0.201 0.000 0.949 312 S CB -1.222 61.947 63.200 -0.051 0.000 0.774 312 S HN 0.562 nan 8.310 nan 0.000 0.510 313 D N 1.523 121.603 120.400 -0.533 0.000 2.558 313 D HA 0.407 5.041 4.640 -0.010 0.000 0.221 313 D C -0.179 176.057 176.300 -0.107 0.000 1.143 313 D CA -0.183 53.566 54.000 -0.419 0.000 1.010 313 D CB -0.097 40.468 40.800 -0.391 0.000 1.068 313 D HN 0.516 nan 8.370 nan 0.000 0.511 314 I N 0.097 120.618 120.570 -0.083 0.000 2.984 314 I HA 0.202 4.366 4.170 -0.010 0.000 0.303 314 I C -0.464 175.591 176.117 -0.104 0.000 1.381 314 I CA -0.587 60.683 61.300 -0.050 0.000 0.988 314 I CB 2.350 40.284 38.000 -0.111 0.000 1.307 314 I HN 0.146 nan 8.210 nan 0.000 0.460 315 T N 1.876 116.353 114.554 -0.128 0.000 2.849 315 T HA 0.402 4.746 4.350 -0.010 0.000 0.284 315 T C -2.210 172.245 174.700 -0.409 0.000 1.004 315 T CA -1.343 60.548 62.100 -0.349 0.000 1.021 315 T CB 1.173 69.872 68.868 -0.282 0.000 1.013 315 T HN 0.367 nan 8.240 nan 0.000 0.527 316 P HA 0.039 nan 4.420 nan 0.000 0.222 316 P C 1.460 178.614 177.300 -0.244 0.000 1.147 316 P CA 0.694 63.549 63.100 -0.407 0.000 0.790 316 P CB -0.173 31.264 31.700 -0.439 0.000 0.780 317 I N -0.804 119.643 120.570 -0.206 0.000 2.127 317 I HA -0.209 3.955 4.170 -0.010 0.000 0.241 317 I C 2.557 178.641 176.117 -0.055 0.000 1.075 317 I CA 1.949 63.232 61.300 -0.028 0.000 1.334 317 I CB -1.453 36.595 38.000 0.080 0.000 1.040 317 I HN 0.004 nan 8.210 nan 0.000 0.405 318 G N 0.604 109.349 108.800 -0.092 0.000 2.440 318 G HA2 -0.193 3.761 3.960 -0.010 0.000 0.218 318 G HA3 -0.193 3.761 3.960 -0.010 0.000 0.218 318 G C 1.722 176.517 174.900 -0.175 0.000 1.154 318 G CA 1.048 46.076 45.100 -0.119 0.000 0.767 318 G HN 0.255 nan 8.290 nan 0.000 0.552 319 V N 1.572 121.365 119.914 -0.202 0.000 2.295 319 V HA -0.154 3.960 4.120 -0.010 0.000 0.246 319 V C 3.339 179.265 176.094 -0.281 0.000 1.049 319 V CA 2.086 64.229 62.300 -0.263 0.000 1.024 319 V CB -0.967 30.697 31.823 -0.265 0.000 0.648 319 V HN 0.485 nan 8.190 nan 0.000 0.447 320 A N -0.313 122.393 122.820 -0.190 0.000 1.902 320 A HA -0.170 4.144 4.320 -0.010 0.000 0.217 320 A C 2.407 179.974 177.584 -0.028 0.000 1.181 320 A CA 2.070 54.022 52.037 -0.142 0.000 0.623 320 A CB -0.737 18.254 19.000 -0.016 0.000 0.818 320 A HN 0.331 nan 8.150 nan 0.000 0.443 321 V N 0.990 120.916 119.914 0.020 0.000 2.332 321 V HA -0.276 3.838 4.120 -0.010 0.000 0.248 321 V C 2.243 178.324 176.094 -0.021 0.000 1.055 321 V CA 2.251 64.587 62.300 0.061 0.000 1.038 321 V CB -0.965 30.842 31.823 -0.027 0.000 0.651 321 V HN 0.572 nan 8.190 nan 0.000 0.450 322 N N -0.011 118.606 118.700 -0.138 0.000 2.244 322 N HA -0.037 4.697 4.740 -0.010 0.000 0.183 322 N C 1.685 177.156 175.510 -0.064 0.000 1.016 322 N CA 1.270 54.242 53.050 -0.130 0.000 0.866 322 N CB -0.328 38.073 38.487 -0.143 0.000 0.980 322 N HN 0.451 nan 8.380 nan 0.000 0.430 323 I N 0.702 121.152 120.570 -0.200 0.000 2.179 323 I HA -0.288 3.876 4.170 -0.010 0.000 0.242 323 I C 2.155 178.201 176.117 -0.118 0.000 1.088 323 I CA 1.128 62.286 61.300 -0.237 0.000 1.357 323 I CB -0.351 37.397 38.000 -0.421 0.000 1.051 323 I HN 0.248 nan 8.210 nan 0.000 0.409 324 H N 0.816 119.891 119.070 0.007 0.000 2.289 324 H HA -0.167 4.384 4.556 -0.009 0.000 0.296 324 H C 2.464 177.957 175.328 0.276 0.000 1.091 324 H CA 1.650 57.777 56.048 0.132 0.000 1.274 324 H CB -0.575 29.243 29.762 0.094 0.000 1.364 324 H HN 0.310 nan 8.280 nan 0.000 0.490 325 L N 0.520 121.962 121.223 0.365 0.000 2.013 325 L HA -0.242 4.092 4.340 -0.010 0.000 0.212 325 L C 2.091 179.119 176.870 0.265 0.000 1.073 325 L CA 1.608 56.614 54.840 0.275 0.000 0.753 325 L CB -0.496 41.647 42.059 0.141 0.000 0.890 325 L HN 0.316 nan 8.230 nan 0.000 0.432 326 N N -0.658 118.171 118.700 0.214 0.000 2.396 326 N HA -0.097 4.638 4.740 -0.010 0.000 0.180 326 N C 1.693 177.252 175.510 0.082 0.000 1.028 326 N CA 0.397 53.535 53.050 0.147 0.000 0.893 326 N CB 0.221 38.772 38.487 0.107 0.000 0.967 326 N HN 0.215 nan 8.380 nan 0.000 0.440 327 I N 0.782 121.386 120.570 0.057 0.000 2.406 327 I HA -0.115 4.049 4.170 -0.010 0.000 0.249 327 I C 1.984 178.164 176.117 0.105 0.000 1.122 327 I CA 1.088 62.381 61.300 -0.011 0.000 1.431 327 I CB -0.975 36.882 38.000 -0.239 0.000 1.087 327 I HN 0.185 nan 8.210 nan 0.000 0.424 328 N N 0.941 119.781 118.700 0.232 0.000 2.173 328 N HA -0.035 4.699 4.740 -0.010 0.000 0.184 328 N C 0.741 176.361 175.510 0.183 0.000 1.025 328 N CA 0.493 53.709 53.050 0.277 0.000 0.852 328 N CB -0.031 38.712 38.487 0.426 0.000 0.998 328 N HN 0.117 nan 8.380 nan 0.000 0.427 329 L N 1.422 122.732 121.223 0.145 0.000 2.477 329 L HA 0.020 4.354 4.340 -0.010 0.000 0.272 329 L C 1.185 178.112 176.870 0.095 0.000 1.157 329 L CA -0.027 54.873 54.840 0.100 0.000 0.889 329 L CB 0.538 42.641 42.059 0.075 0.000 1.158 329 L HN 0.440 nan 8.230 nan 0.000 0.473 330 H N 3.754 122.837 119.070 0.022 0.000 2.457 330 H HA -0.151 4.399 4.556 -0.010 0.000 0.297 330 H C 1.615 176.943 175.328 -0.001 0.000 1.092 330 H CA 2.093 58.150 56.048 0.016 0.000 1.309 330 H CB 0.325 30.092 29.762 0.008 0.000 1.382 330 H HN 0.719 nan 8.280 nan 0.000 0.535 331 N N 0.298 118.988 118.700 -0.016 0.000 2.270 331 N HA 0.100 4.835 4.740 -0.010 0.000 0.198 331 N C 0.038 175.485 175.510 -0.106 0.000 1.117 331 N CA 0.488 53.487 53.050 -0.086 0.000 0.845 331 N CB -0.074 38.385 38.487 -0.047 0.000 0.980 331 N HN 0.320 nan 8.380 nan 0.000 0.486 332 A N 0.119 122.892 122.820 -0.079 0.000 2.477 332 A HA 0.578 4.893 4.320 -0.010 0.000 0.246 332 A C 1.106 178.683 177.584 -0.011 0.000 1.078 332 A CA 0.206 52.203 52.037 -0.066 0.000 0.770 332 A CB 0.407 19.404 19.000 -0.004 0.000 1.011 332 A HN 0.398 nan 8.150 nan 0.000 0.494 333 A N 2.368 125.222 122.820 0.057 0.000 1.970 333 A HA 0.638 4.952 4.320 -0.010 0.000 0.204 333 A C 0.593 178.260 177.584 0.138 0.000 1.325 333 A CA 0.989 53.130 52.037 0.173 0.000 0.767 333 A CB 0.065 19.325 19.000 0.434 0.000 0.949 333 A HN 1.136 nan 8.150 nan 0.000 0.481 334 I N -1.521 119.125 120.570 0.127 0.000 2.947 334 I HA 0.298 4.462 4.170 -0.010 0.000 0.301 334 I C -1.996 174.198 176.117 0.128 0.000 1.453 334 I CA -0.545 60.799 61.300 0.073 0.000 0.984 334 I CB 2.187 40.197 38.000 0.017 0.000 1.333 334 I HN 0.228 nan 8.210 nan 0.000 0.475 335 Q N 5.039 124.898 119.800 0.100 0.000 2.363 335 Q HA 0.312 4.646 4.340 -0.010 0.000 0.265 335 Q C -0.822 175.121 176.000 -0.095 0.000 1.032 335 Q CA -0.535 55.307 55.803 0.065 0.000 0.746 335 Q CB 1.379 30.180 28.738 0.104 0.000 1.237 335 Q HN 0.575 nan 8.270 nan 0.000 0.475 336 E N 3.015 123.007 120.200 -0.347 0.000 2.568 336 E HA -0.088 4.256 4.350 -0.010 0.000 0.262 336 E C -0.982 175.389 176.600 -0.381 0.000 0.961 336 E CA 0.466 56.308 56.400 -0.929 0.000 0.945 336 E CB 0.497 29.878 29.700 -0.531 0.000 0.924 336 E HN 0.524 nan 8.360 nan 0.000 0.467 337 N N 3.408 121.914 118.700 -0.324 0.000 2.369 337 N HA 0.368 5.102 4.740 -0.010 0.000 0.287 337 N C -2.034 173.459 175.510 -0.028 0.000 1.067 337 N CA -0.544 52.494 53.050 -0.020 0.000 0.888 337 N CB 1.085 39.691 38.487 0.199 0.000 1.616 337 N HN 0.351 nan 8.380 nan 0.000 0.482 338 I N 1.528 122.109 120.570 0.019 0.000 2.478 338 I HA 0.289 4.453 4.170 -0.010 0.000 0.287 338 I C 0.207 176.366 176.117 0.069 0.000 1.042 338 I CA -0.537 60.798 61.300 0.058 0.000 1.067 338 I CB 1.841 39.861 38.000 0.033 0.000 1.233 338 I HN 0.453 nan 8.210 nan 0.000 0.431 339 E N 5.012 125.255 120.200 0.071 0.000 2.437 339 E HA 0.234 4.578 4.350 -0.010 0.000 0.263 339 E C -0.745 175.888 176.600 0.054 0.000 1.030 339 E CA 0.466 56.907 56.400 0.067 0.000 0.934 339 E CB 0.711 30.441 29.700 0.050 0.000 0.943 339 E HN 0.385 nan 8.360 nan 0.000 0.444 340 I N 3.164 123.763 120.570 0.049 0.000 2.378 340 I HA 0.148 4.312 4.170 -0.010 0.000 0.291 340 I C 0.230 176.366 176.117 0.032 0.000 0.992 340 I CA -0.596 60.724 61.300 0.034 0.000 1.154 340 I CB 1.351 39.361 38.000 0.017 0.000 1.315 340 I HN 0.575 nan 8.210 nan 0.000 0.448 341 N N 3.843 122.558 118.700 0.026 0.000 2.408 341 N HA 0.091 4.825 4.740 -0.010 0.000 0.260 341 N C 0.293 175.812 175.510 0.016 0.000 1.242 341 N CA -0.540 52.522 53.050 0.019 0.000 0.959 341 N CB 0.891 39.385 38.487 0.011 0.000 1.201 341 N HN 0.430 nan 8.380 nan 0.000 0.511 342 D N -0.056 120.351 120.400 0.012 0.000 2.182 342 D HA -0.159 4.475 4.640 -0.010 0.000 0.201 342 D C 1.025 177.320 176.300 -0.009 0.000 0.986 342 D CA 1.168 55.175 54.000 0.011 0.000 0.847 342 D CB -0.410 40.398 40.800 0.014 0.000 0.942 342 D HN 0.582 nan 8.370 nan 0.000 0.467 343 N N -0.090 118.590 118.700 -0.034 0.000 2.142 343 N HA -0.095 4.639 4.740 -0.010 0.000 0.186 343 N C 1.598 177.006 175.510 -0.170 0.000 1.023 343 N CA 1.285 54.268 53.050 -0.113 0.000 0.852 343 N CB -0.265 38.152 38.487 -0.117 0.000 0.998 343 N HN 0.046 nan 8.380 nan 0.000 0.424 344 T N 0.178 114.695 114.554 -0.062 0.000 2.759 344 T HA -0.117 4.227 4.350 -0.010 0.000 0.269 344 T C 1.742 176.517 174.700 0.124 0.000 1.042 344 T CA 1.145 63.277 62.100 0.053 0.000 1.140 344 T CB -0.160 68.752 68.868 0.073 0.000 0.864 344 T HN 0.285 nan 8.240 nan 0.000 0.455 345 R N 0.017 120.556 120.500 0.065 0.000 2.280 345 R HA 0.098 4.432 4.340 -0.010 0.000 0.207 345 R C 2.476 178.805 176.300 0.048 0.000 1.043 345 R CA 0.459 56.609 56.100 0.082 0.000 1.006 345 R CB -0.594 29.740 30.300 0.057 0.000 0.885 345 R HN 0.387 nan 8.270 nan 0.000 0.467 346 C N -0.535 118.765 119.300 0.001 0.000 2.440 346 C HA -0.023 4.432 4.460 -0.010 0.000 0.278 346 C C 2.446 177.415 174.990 -0.035 0.000 1.295 346 C CA 0.462 59.479 59.018 -0.002 0.000 1.738 346 C CB -0.340 27.400 27.740 0.000 0.000 1.987 346 C HN 0.274 nan 8.230 nan 0.000 0.492 347 V N -1.375 118.481 119.914 -0.096 0.000 2.575 347 V HA 0.131 4.245 4.120 -0.010 0.000 0.242 347 V C 0.379 176.227 176.094 -0.409 0.000 1.045 347 V CA 1.055 63.185 62.300 -0.284 0.000 1.065 347 V CB -0.332 31.237 31.823 -0.422 0.000 0.717 347 V HN 0.350 nan 8.190 nan 0.000 0.467 348 F N 0.467 120.405 119.950 -0.021 0.000 2.480 348 F HA 0.617 5.138 4.527 -0.011 0.000 0.329 348 F C 0.461 176.271 175.800 0.016 0.000 1.091 348 F CA -0.441 57.561 58.000 0.004 0.000 0.972 348 F CB 1.739 40.745 39.000 0.009 0.000 1.150 348 F HN -0.016 nan 8.300 nan 0.000 0.467 349 S N 0.082 115.911 115.700 0.216 0.000 2.671 349 S HA 0.743 5.207 4.470 -0.010 0.000 0.299 349 S C 0.263 174.950 174.600 0.145 0.000 1.116 349 S CA -0.384 57.903 58.200 0.146 0.000 0.912 349 S CB 1.530 64.786 63.200 0.093 0.000 1.130 349 S HN 1.598 nan 8.310 nan 0.000 0.501 350 G N 0.458 109.322 108.800 0.108 0.000 2.198 350 G HA2 -0.200 3.754 3.960 -0.010 0.000 0.257 350 G HA3 -0.200 3.754 3.960 -0.010 0.000 0.257 350 G C -0.111 174.843 174.900 0.089 0.000 1.042 350 G CA 0.093 45.251 45.100 0.096 0.000 0.791 350 G HN 0.872 nan 8.290 nan 0.000 0.502 351 I N 1.968 122.591 120.570 0.088 0.000 2.533 351 I HA 0.187 4.351 4.170 -0.010 0.000 0.284 351 I C -1.118 175.045 176.117 0.078 0.000 1.109 351 I CA -1.598 59.742 61.300 0.065 0.000 1.412 351 I CB 0.647 38.684 38.000 0.062 0.000 1.396 351 I HN -0.006 nan 8.210 nan 0.000 0.543 352 P HA 0.318 nan 4.420 nan 0.000 0.276 352 P C -0.996 176.482 177.300 0.297 0.000 1.244 352 P CA -0.429 62.767 63.100 0.159 0.000 0.801 352 P CB 0.866 32.617 31.700 0.086 0.000 1.006 353 E N -0.113 120.275 120.200 0.314 0.000 2.292 353 E HA 0.554 4.899 4.350 -0.010 0.000 0.272 353 E C -0.848 175.717 176.600 -0.059 0.000 0.881 353 E CA -1.001 55.506 56.400 0.179 0.000 0.754 353 E CB 2.292 32.035 29.700 0.071 0.000 1.201 353 E HN 0.477 nan 8.360 nan 0.000 0.425 354 A N 2.990 125.501 122.820 -0.515 0.000 2.407 354 A HA 0.330 4.644 4.320 -0.010 0.000 0.248 354 A C -0.365 177.005 177.584 -0.358 0.000 1.082 354 A CA 0.073 51.565 52.037 -0.907 0.000 0.785 354 A CB 0.312 18.604 19.000 -1.179 0.000 1.020 354 A HN 0.498 nan 8.150 nan 0.000 0.489 355 K N 1.524 121.806 120.400 -0.197 0.000 2.413 355 K HA 0.307 4.621 4.320 -0.010 0.000 0.257 355 K C -0.135 176.451 176.600 -0.023 0.000 0.946 355 K CA -0.601 55.656 56.287 -0.051 0.000 0.823 355 K CB 1.109 33.654 32.500 0.075 0.000 1.109 355 K HN 0.741 nan 8.250 nan 0.000 0.427 356 N N 2.298 120.928 118.700 -0.117 0.000 2.721 356 N HA -0.226 4.509 4.740 -0.010 0.000 0.249 356 N C 0.368 175.773 175.510 -0.175 0.000 1.072 356 N CA 1.612 54.610 53.050 -0.087 0.000 0.710 356 N CB -1.071 37.455 38.487 0.064 0.000 0.993 356 N HN 1.028 nan 8.380 nan 0.000 0.547 357 G N -2.900 105.580 108.800 -0.533 0.000 2.157 357 G HA2 -0.258 3.696 3.960 -0.010 0.000 0.248 357 G HA3 -0.258 3.696 3.960 -0.010 0.000 0.248 357 G C -0.054 174.366 174.900 -0.801 0.000 0.979 357 G CA 0.278 44.905 45.100 -0.789 0.000 0.650 357 G HN 0.419 nan 8.290 nan 0.000 0.529 358 F N -1.068 118.640 119.950 -0.403 0.000 2.599 358 F HA 0.774 5.294 4.527 -0.011 0.000 0.311 358 F C -0.210 175.309 175.800 -0.468 0.000 1.076 358 F CA -1.331 56.438 58.000 -0.385 0.000 0.937 358 F CB 1.533 40.248 39.000 -0.475 0.000 1.282 358 F HN -0.069 nan 8.300 nan 0.000 0.460 359 F N 1.848 121.758 119.950 -0.067 0.000 2.436 359 F HA 0.473 4.995 4.527 -0.008 0.000 0.340 359 F C -0.449 175.227 175.800 -0.208 0.000 1.113 359 F CA -0.869 57.093 58.000 -0.064 0.000 1.022 359 F CB 0.800 39.761 39.000 -0.066 0.000 1.128 359 F HN 0.263 nan 8.300 nan 0.000 0.466 360 Y N 2.979 123.370 120.300 0.151 0.000 2.374 360 Y HA 0.407 4.956 4.550 -0.002 0.000 0.322 360 Y C -1.876 173.992 175.900 -0.054 0.000 1.275 360 Y CA -2.278 55.834 58.100 0.021 0.000 1.307 360 Y CB 0.138 38.593 38.460 -0.008 0.000 1.282 360 Y HN 0.398 nan 8.280 nan 0.000 0.509 361 P HA 0.112 nan 4.420 nan 0.000 0.269 361 P C -0.798 176.461 177.300 -0.069 0.000 1.209 361 P CA 0.179 63.126 63.100 -0.256 0.000 0.776 361 P CB 0.450 31.868 31.700 -0.469 0.000 0.876 362 I N 2.910 123.418 120.570 -0.104 0.000 2.342 362 I HA 0.107 4.271 4.170 -0.010 0.000 0.291 362 I C 1.249 177.505 176.117 0.231 0.000 1.010 362 I CA -0.136 61.186 61.300 0.037 0.000 1.308 362 I CB 0.984 38.931 38.000 -0.088 0.000 1.400 362 I HN 0.274 nan 8.210 nan 0.000 0.488 363 E N 3.916 124.225 120.200 0.181 0.000 2.451 363 E HA 0.162 4.506 4.350 -0.010 0.000 0.194 363 E C -0.135 176.542 176.600 0.130 0.000 1.027 363 E CA -0.013 56.501 56.400 0.189 0.000 0.914 363 E CB 0.478 30.262 29.700 0.139 0.000 1.054 363 E HN 0.489 nan 8.360 nan 0.000 0.461 364 S N 1.803 117.581 115.700 0.131 0.000 2.646 364 S HA 0.440 4.904 4.470 -0.010 0.000 0.276 364 S C -2.445 172.189 174.600 0.056 0.000 1.222 364 S CA -1.270 56.978 58.200 0.080 0.000 1.014 364 S CB 1.308 64.558 63.200 0.083 0.000 0.991 364 S HN -0.056 nan 8.310 nan 0.000 0.533 365 P HA 0.344 nan 4.420 nan 0.000 0.271 365 P C 0.769 178.042 177.300 -0.045 0.000 1.216 365 P CA 0.970 64.051 63.100 -0.031 0.000 0.771 365 P CB 0.255 31.931 31.700 -0.039 0.000 0.864 366 G N 2.522 111.264 108.800 -0.096 0.000 2.512 366 G HA2 -0.306 3.649 3.960 -0.010 0.000 0.254 366 G HA3 -0.306 3.649 3.960 -0.010 0.000 0.254 366 G C 0.862 175.669 174.900 -0.155 0.000 1.199 366 G CA 0.077 45.108 45.100 -0.116 0.000 0.941 366 G HN 0.425 nan 8.290 nan 0.000 0.569 367 I N 1.567 122.101 120.570 -0.060 0.000 2.406 367 I HA 0.274 4.438 4.170 -0.010 0.000 0.249 367 I C 2.419 178.669 176.117 0.222 0.000 1.122 367 I CA 1.696 63.013 61.300 0.028 0.000 1.431 367 I CB -0.251 37.796 38.000 0.078 0.000 1.087 367 I HN 1.902 nan 8.210 nan 0.000 0.424 368 G N 0.652 109.531 108.800 0.132 0.000 2.184 368 G HA2 -0.177 3.777 3.960 -0.010 0.000 0.206 368 G HA3 -0.177 3.777 3.960 -0.010 0.000 0.206 368 G C 0.085 175.057 174.900 0.119 0.000 0.995 368 G CA -0.151 45.029 45.100 0.134 0.000 0.651 368 G HN 0.131 nan 8.290 nan 0.000 0.511 369 V N 0.545 120.538 119.914 0.131 0.000 2.715 369 V HA 0.810 4.924 4.120 -0.010 0.000 0.310 369 V C -0.303 175.907 176.094 0.193 0.000 1.054 369 V CA -0.561 61.835 62.300 0.160 0.000 0.928 369 V CB 2.020 33.940 31.823 0.160 0.000 1.007 369 V HN 0.269 nan 8.190 nan 0.000 0.437 370 D N 1.195 121.720 120.400 0.209 0.000 2.566 370 D HA 0.680 5.314 4.640 -0.010 0.000 0.254 370 D C -0.974 175.417 176.300 0.152 0.000 1.090 370 D CA -0.383 53.741 54.000 0.206 0.000 1.034 370 D CB 2.190 43.095 40.800 0.175 0.000 1.434 370 D HN 0.563 nan 8.370 nan 0.000 0.509 371 I N -1.724 118.869 120.570 0.039 0.000 2.785 371 I HA 0.536 4.700 4.170 -0.010 0.000 0.302 371 I C -0.807 175.218 176.117 -0.154 0.000 1.069 371 I CA -0.849 60.341 61.300 -0.183 0.000 1.045 371 I CB 2.256 40.053 38.000 -0.339 0.000 1.236 371 I HN 0.017 nan 8.210 nan 0.000 0.429 372 D N 3.910 124.185 120.400 -0.208 0.000 2.428 372 D HA 0.171 4.805 4.640 -0.010 0.000 0.221 372 D C 0.562 176.727 176.300 -0.225 0.000 1.123 372 D CA -0.015 53.892 54.000 -0.155 0.000 0.869 372 D CB 1.261 42.000 40.800 -0.102 0.000 1.032 372 D HN 0.674 nan 8.370 nan 0.000 0.506 373 E N 2.087 122.152 120.200 -0.225 0.000 2.268 373 E HA -0.125 4.219 4.350 -0.010 0.000 0.195 373 E C 0.980 177.463 176.600 -0.196 0.000 0.995 373 E CA 0.651 56.873 56.400 -0.298 0.000 0.836 373 E CB 0.205 29.787 29.700 -0.197 0.000 0.763 373 E HN 0.552 nan 8.360 nan 0.000 0.491 374 N N 0.390 119.018 118.700 -0.121 0.000 2.354 374 N HA -0.094 4.640 4.740 -0.010 0.000 0.179 374 N C 1.535 177.001 175.510 -0.074 0.000 1.021 374 N CA 0.527 53.531 53.050 -0.076 0.000 0.887 374 N CB 0.241 38.700 38.487 -0.047 0.000 0.974 374 N HN 0.036 nan 8.380 nan 0.000 0.437 375 E N 0.707 120.859 120.200 -0.080 0.000 2.276 375 E HA 0.047 4.391 4.350 -0.010 0.000 0.193 375 E C 1.872 178.479 176.600 0.012 0.000 0.983 375 E CA 0.060 56.455 56.400 -0.009 0.000 0.861 375 E CB 0.144 29.866 29.700 0.037 0.000 0.817 375 E HN 0.396 nan 8.360 nan 0.000 0.485 376 I N 1.975 122.459 120.570 -0.143 0.000 2.361 376 I HA -0.202 3.962 4.170 -0.010 0.000 0.251 376 I C 2.269 178.353 176.117 -0.055 0.000 1.133 376 I CA 0.844 62.038 61.300 -0.176 0.000 1.413 376 I CB 0.009 37.699 38.000 -0.517 0.000 1.073 376 I HN 0.039 nan 8.210 nan 0.000 0.424 377 I N -2.104 118.421 120.570 -0.075 0.000 3.001 377 I HA -0.131 4.033 4.170 -0.010 0.000 0.268 377 I C 1.721 177.810 176.117 -0.047 0.000 1.267 377 I CA 0.991 62.289 61.300 -0.002 0.000 1.472 377 I CB -0.515 37.500 38.000 0.026 0.000 1.089 377 I HN 0.062 nan 8.210 nan 0.000 0.468 378 K N 0.353 120.673 120.400 -0.133 0.000 2.426 378 K HA 0.085 4.399 4.320 -0.010 0.000 0.193 378 K C -0.547 175.701 176.600 -0.587 0.000 1.028 378 K CA 0.464 56.535 56.287 -0.361 0.000 1.047 378 K CB 0.137 32.327 32.500 -0.517 0.000 0.821 378 K HN 0.361 nan 8.250 nan 0.000 0.513 379 Y N 1.505 121.804 120.300 -0.002 0.000 2.837 379 Y HA 0.236 4.780 4.550 -0.009 0.000 0.356 379 Y C -2.385 173.540 175.900 0.041 0.000 1.035 379 Y CA -2.954 55.158 58.100 0.019 0.000 1.165 379 Y CB 0.439 38.911 38.460 0.020 0.000 1.147 379 Y HN -0.012 nan 8.280 nan 0.000 0.628 380 P HA 0.047 nan 4.420 nan 0.000 0.279 380 P C 0.428 177.813 177.300 0.140 0.000 1.282 380 P CA -0.276 62.896 63.100 0.119 0.000 0.788 380 P CB 1.589 33.333 31.700 0.073 0.000 1.139 381 V N 0.101 120.097 119.914 0.137 0.000 2.928 381 V HA -0.094 4.020 4.120 -0.010 0.000 0.307 381 V C 0.364 176.545 176.094 0.145 0.000 1.105 381 V CA 0.789 63.179 62.300 0.150 0.000 1.223 381 V CB -0.564 31.346 31.823 0.145 0.000 0.930 381 V HN 0.449 nan 8.190 nan 0.000 0.499 382 E N 5.186 125.478 120.200 0.154 0.000 2.149 382 E HA 0.201 4.545 4.350 -0.010 0.000 0.255 382 E C -1.542 175.155 176.600 0.161 0.000 0.888 382 E CA -0.516 55.963 56.400 0.131 0.000 0.742 382 E CB 1.353 31.102 29.700 0.081 0.000 1.164 382 E HN 0.705 nan 8.360 nan 0.000 0.422 383 Y N 4.391 124.722 120.300 0.052 0.000 2.504 383 Y HA 0.162 4.706 4.550 -0.010 0.000 0.351 383 Y C -0.422 175.497 175.900 0.032 0.000 0.988 383 Y CA -0.455 57.678 58.100 0.056 0.000 1.239 383 Y CB 0.337 38.825 38.460 0.046 0.000 1.128 383 Y HN 0.284 nan 8.280 nan 0.000 0.525 384 R N 8.421 128.703 120.500 -0.363 0.000 2.748 384 R HA 0.192 4.526 4.340 -0.010 0.000 0.283 384 R C -2.278 173.740 176.300 -0.469 0.000 1.507 384 R CA -1.477 54.408 56.100 -0.358 0.000 1.666 384 R CB 0.642 30.795 30.300 -0.245 0.000 1.237 384 R HN 0.545 nan 8.270 nan 0.000 0.633 385 P HA -0.119 nan 4.420 nan 0.000 0.226 385 P C 0.617 177.731 177.300 -0.310 0.000 1.153 385 P CA 0.907 63.776 63.100 -0.384 0.000 0.777 385 P CB 0.240 31.674 31.700 -0.443 0.000 0.794 386 H N 0.784 119.747 119.070 -0.178 0.000 2.546 386 H HA -0.038 4.512 4.556 -0.010 0.000 0.277 386 H C 1.969 177.215 175.328 -0.137 0.000 1.004 386 H CA 1.131 57.126 56.048 -0.088 0.000 1.231 386 H CB -0.191 29.547 29.762 -0.039 0.000 1.382 386 H HN 0.492 nan 8.280 nan 0.000 0.580 387 E N 0.437 120.446 120.200 -0.319 0.000 2.347 387 E HA -0.132 4.212 4.350 -0.010 0.000 0.196 387 E C -0.124 176.084 176.600 -0.653 0.000 1.008 387 E CA 0.130 56.218 56.400 -0.520 0.000 0.852 387 E CB -0.120 29.096 29.700 -0.807 0.000 0.783 387 E HN 0.301 nan 8.360 nan 0.000 0.505 388 W N 1.452 122.725 121.300 -0.046 0.000 2.331 388 W HA 0.402 5.056 4.660 -0.010 0.000 0.306 388 W C 0.448 176.916 176.519 -0.085 0.000 1.162 388 W CA -0.847 56.467 57.345 -0.052 0.000 1.232 388 W CB 1.526 30.968 29.460 -0.031 0.000 1.235 388 W HN -0.197 nan 8.180 nan 0.000 0.479 389 T N 1.457 116.056 114.554 0.075 0.000 2.551 389 T HA 0.384 4.728 4.350 -0.010 0.000 0.249 389 T C -0.823 173.881 174.700 0.005 0.000 0.851 389 T CA -0.506 61.591 62.100 -0.005 0.000 1.149 389 T CB 1.215 69.997 68.868 -0.142 0.000 1.456 389 T HN 0.404 nan 8.240 nan 0.000 0.514 390 Q N 0.596 120.381 119.800 -0.025 0.000 2.451 390 Q HA 0.681 5.015 4.340 -0.010 0.000 0.281 390 Q C -1.692 174.269 176.000 -0.065 0.000 1.099 390 Q CA -0.794 54.986 55.803 -0.039 0.000 0.806 390 Q CB 1.631 30.350 28.738 -0.032 0.000 1.419 390 Q HN 0.452 nan 8.270 nan 0.000 0.427 391 S N 0.626 116.293 115.700 -0.055 0.000 2.472 391 S HA 0.661 5.126 4.470 -0.010 0.000 0.303 391 S C -0.582 173.991 174.600 -0.046 0.000 1.099 391 S CA -0.737 57.451 58.200 -0.021 0.000 1.077 391 S CB 1.275 64.509 63.200 0.057 0.000 1.031 391 S HN 0.420 nan 8.310 nan 0.000 0.487 392 R N 1.449 121.814 120.500 -0.226 0.000 2.778 392 R HA 0.603 4.937 4.340 -0.010 0.000 0.277 392 R C 0.099 176.186 176.300 -0.356 0.000 0.977 392 R CA -0.808 55.068 56.100 -0.373 0.000 0.950 392 R CB 1.193 31.002 30.300 -0.818 0.000 1.165 392 R HN 0.674 nan 8.270 nan 0.000 0.474 393 I N -1.142 119.243 120.570 -0.309 0.000 3.244 393 I HA 0.388 4.552 4.170 -0.010 0.000 0.314 393 I C -1.793 174.316 176.117 -0.013 0.000 1.043 393 I CA -2.425 58.673 61.300 -0.337 0.000 1.099 393 I CB 0.542 38.340 38.000 -0.338 0.000 1.449 393 I HN 0.305 nan 8.210 nan 0.000 0.625 394 P HA -0.139 nan 4.420 nan 0.000 0.220 394 P C 0.514 177.906 177.300 0.153 0.000 1.148 394 P CA 1.318 64.503 63.100 0.142 0.000 0.803 394 P CB -0.184 31.545 31.700 0.048 0.000 0.782 395 D N -1.768 118.692 120.400 0.101 0.000 2.349 395 D HA 0.056 4.690 4.640 -0.010 0.000 0.224 395 D C 1.371 177.745 176.300 0.123 0.000 1.029 395 D CA 0.747 54.802 54.000 0.091 0.000 0.879 395 D CB -0.887 39.947 40.800 0.056 0.000 0.906 395 D HN 0.220 nan 8.370 nan 0.000 0.528 396 G N -0.728 108.175 108.800 0.171 0.000 2.179 396 G HA2 -0.229 3.725 3.960 -0.010 0.000 0.220 396 G HA3 -0.229 3.725 3.960 -0.010 0.000 0.220 396 G C 0.286 175.199 174.900 0.022 0.000 0.990 396 G CA 0.095 45.283 45.100 0.147 0.000 0.646 396 G HN 0.424 nan 8.290 nan 0.000 0.517 397 T N 1.730 116.295 114.554 0.018 0.000 2.870 397 T HA 0.467 4.811 4.350 -0.010 0.000 0.300 397 T C 1.049 175.733 174.700 -0.027 0.000 0.989 397 T CA 0.078 62.189 62.100 0.018 0.000 1.139 397 T CB 1.171 70.082 68.868 0.073 0.000 0.920 397 T HN 0.306 nan 8.240 nan 0.000 0.537 398 I N 3.941 124.501 120.570 -0.017 0.000 2.533 398 I HA 0.042 4.206 4.170 -0.010 0.000 0.284 398 I C 1.418 177.536 176.117 0.001 0.000 1.109 398 I CA -0.038 61.244 61.300 -0.030 0.000 1.412 398 I CB 0.894 38.884 38.000 -0.018 0.000 1.396 398 I HN 0.549 nan 8.210 nan 0.000 0.543 399 V N 1.541 121.451 119.914 -0.007 0.000 3.359 399 V HA 0.257 4.371 4.120 -0.010 0.000 0.245 399 V C 0.595 176.677 176.094 -0.020 0.000 1.247 399 V CA 0.711 63.007 62.300 -0.006 0.000 1.145 399 V CB 0.278 32.062 31.823 -0.065 0.000 0.906 399 V HN 0.809 nan 8.190 nan 0.000 0.464 400 T N -0.801 113.742 114.554 -0.019 0.000 2.731 400 T HA 0.598 4.942 4.350 -0.010 0.000 0.300 400 T C -0.830 173.833 174.700 -0.063 0.000 1.283 400 T CA -0.183 61.876 62.100 -0.069 0.000 1.005 400 T CB 2.161 70.958 68.868 -0.118 0.000 1.420 400 T HN 0.595 nan 8.240 nan 0.000 0.503 401 E N 0.028 120.177 120.200 -0.085 0.000 2.392 401 E HA 0.602 4.946 4.350 -0.010 0.000 0.256 401 E C 0.398 176.928 176.600 -0.117 0.000 1.145 401 E CA -0.618 55.740 56.400 -0.070 0.000 0.929 401 E CB 0.151 29.817 29.700 -0.056 0.000 0.998 401 E HN 1.045 nan 8.360 nan 0.000 0.442 402 G N -0.133 108.593 108.800 -0.124 0.000 2.680 402 G HA2 0.650 4.604 3.960 -0.010 0.000 0.290 402 G HA3 0.650 4.604 3.960 -0.010 0.000 0.290 402 G C -1.476 173.311 174.900 -0.188 0.000 1.355 402 G CA -0.889 44.091 45.100 -0.199 0.000 0.903 402 G HN 0.803 nan 8.290 nan 0.000 0.474 403 H N -1.575 117.470 119.070 -0.042 0.000 3.046 403 H HA 0.503 5.054 4.556 -0.010 0.000 0.361 403 H C -1.162 174.019 175.328 -0.245 0.000 1.235 403 H CA -0.816 55.150 56.048 -0.137 0.000 1.146 403 H CB 1.568 31.375 29.762 0.075 0.000 1.859 403 H HN 0.605 nan 8.280 nan 0.000 0.548 404 H N 0.000 119.085 119.070 0.024 0.000 2.539 404 H HA 0.000 4.550 4.556 -0.010 0.000 0.296 404 H CA 0.000 56.005 56.048 -0.072 0.000 1.023 404 H CB 0.000 29.701 29.762 -0.102 0.000 1.292 404 H HN 0.000 nan 8.280 nan 0.000 0.496