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 3daw_1_A DATA FIRST_RESID 4 DATA SEQUENCE ETTALVCDNG SGLVKAGFAG DDAPRAVFPS IVGRPRHQGV MVGMGQKDSY DATA SEQUENCE VGDEAQSKRG ILTLKYPIEH GIITNWDDME KIWHHTFYNE LRVAPEEHPT DATA SEQUENCE LLTEAPLNPK ANREKMTQIM FETFNVPAMY VAIQAVLSLY ASGRTTGIVL DATA SEQUENCE DSGDGVTHNV PIYEGYALPH AIMRLDLAGR DLTDYLMKIL TERGYSFVTT DATA SEQUENCE AEREIVRDIK EKLCYVALDF ENEMATAASS SSLEKSYELP DGQVITIGNE DATA SEQUENCE RFRCPETLFQ PSFIGMESAG IHETTYNSIM KCDIDIRKDL YANNVMSGGT DATA SEQUENCE TMYPGIADRM QKEITALAPS TMKIKIIAPP ERKYSVWIGG SILASLSTFQ DATA SEQUENCE QMWITKQEYD EAGPSIVHRK CF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.591 176.600 -0.015 0.000 1.382 4 E CA 0.000 56.399 56.400 -0.001 0.000 0.976 4 E CB 0.000 29.697 29.700 -0.005 0.000 0.812 5 T N 0.120 114.663 114.554 -0.019 0.000 2.928 5 T HA 0.795 5.143 4.350 -0.003 0.000 0.284 5 T C 0.399 175.117 174.700 0.030 0.000 1.008 5 T CA 0.489 62.559 62.100 -0.050 0.000 1.057 5 T CB 1.287 70.094 68.868 -0.102 0.000 1.018 5 T HN 1.163 nan 8.240 nan 0.000 0.493 6 T N 1.012 115.635 114.554 0.116 0.000 2.876 6 T HA 0.767 5.116 4.350 -0.003 0.000 0.289 6 T C -0.187 174.697 174.700 0.307 0.000 1.014 6 T CA -0.920 61.318 62.100 0.231 0.000 0.986 6 T CB 1.441 70.481 68.868 0.287 0.000 1.021 6 T HN 0.935 nan 8.240 nan 0.000 0.458 7 A N 3.313 126.270 122.820 0.228 0.000 2.327 7 A HA 0.724 5.043 4.320 -0.003 0.000 0.283 7 A C 0.014 177.689 177.584 0.151 0.000 1.127 7 A CA -0.857 51.283 52.037 0.172 0.000 0.810 7 A CB 0.117 19.298 19.000 0.301 0.000 1.066 7 A HN 0.901 nan 8.150 nan 0.000 0.492 8 L N 2.031 123.282 121.223 0.046 0.000 2.343 8 L HA 0.583 4.921 4.340 -0.003 0.000 0.275 8 L C -0.676 176.192 176.870 -0.003 0.000 1.056 8 L CA -0.822 53.984 54.840 -0.057 0.000 0.804 8 L CB 1.584 43.563 42.059 -0.134 0.000 1.203 8 L HN 0.395 nan 8.230 nan 0.000 0.440 9 V N 1.282 121.181 119.914 -0.026 0.000 2.531 9 V HA 0.325 4.444 4.120 -0.003 0.000 0.301 9 V C -0.675 175.492 176.094 0.122 0.000 1.034 9 V CA -0.509 61.741 62.300 -0.083 0.000 0.865 9 V CB 1.938 33.442 31.823 -0.532 0.000 0.995 9 V HN 0.826 nan 8.190 nan 0.000 0.424 10 C N 3.652 122.994 119.300 0.070 0.000 2.340 10 C HA 0.582 5.040 4.460 -0.003 0.000 0.323 10 C C -0.466 174.611 174.990 0.144 0.000 1.260 10 C CA -0.481 58.611 59.018 0.123 0.000 1.464 10 C CB 0.908 28.674 27.740 0.044 0.000 2.156 10 C HN 0.959 nan 8.230 nan 0.000 0.476 11 D N 3.400 123.924 120.400 0.208 0.000 2.472 11 D HA 0.258 4.896 4.640 -0.003 0.000 0.234 11 D C -0.399 175.948 176.300 0.080 0.000 1.088 11 D CA -0.087 54.005 54.000 0.154 0.000 0.882 11 D CB 0.272 41.205 40.800 0.221 0.000 1.037 11 D HN 0.556 nan 8.370 nan 0.000 0.520 12 N N 2.077 120.823 118.700 0.076 0.000 2.406 12 N HA 0.546 5.284 4.740 -0.003 0.000 0.251 12 N C 0.167 175.675 175.510 -0.003 0.000 1.069 12 N CA -0.389 52.671 53.050 0.018 0.000 0.947 12 N CB 1.729 40.254 38.487 0.062 0.000 1.111 12 N HN 0.390 nan 8.380 nan 0.000 0.497 13 G N -0.149 108.629 108.800 -0.037 0.000 2.597 13 G HA2 0.226 4.185 3.960 -0.003 0.000 0.317 13 G HA3 0.226 4.185 3.960 -0.003 0.000 0.317 13 G C 0.471 175.339 174.900 -0.053 0.000 1.230 13 G CA -0.600 44.483 45.100 -0.028 0.000 0.996 13 G HN 0.454 nan 8.290 nan 0.000 0.490 14 S N -0.444 115.222 115.700 -0.057 0.000 2.383 14 S HA -0.064 4.404 4.470 -0.003 0.000 0.227 14 S C 2.231 176.804 174.600 -0.044 0.000 1.026 14 S CA 1.520 59.660 58.200 -0.100 0.000 0.981 14 S CB -0.093 63.001 63.200 -0.177 0.000 0.818 14 S HN 0.798 nan 8.310 nan 0.000 0.472 15 G N -0.158 108.626 108.800 -0.027 0.000 2.651 15 G HA2 0.443 4.402 3.960 -0.003 0.000 0.207 15 G HA3 0.443 4.402 3.960 -0.003 0.000 0.207 15 G C 0.230 175.149 174.900 0.031 0.000 1.131 15 G CA -0.068 45.066 45.100 0.056 0.000 0.816 15 G HN 0.326 nan 8.290 nan 0.000 0.534 16 L N 0.620 121.816 121.223 -0.045 0.000 2.409 16 L HA 0.502 4.840 4.340 -0.003 0.000 0.262 16 L C -1.089 175.646 176.870 -0.225 0.000 0.992 16 L CA -1.051 53.711 54.840 -0.131 0.000 0.817 16 L CB 3.079 45.095 42.059 -0.072 0.000 1.350 16 L HN -0.232 nan 8.230 nan 0.000 0.411 17 V N 2.057 121.681 119.914 -0.484 0.000 2.383 17 V HA 0.337 4.455 4.120 -0.003 0.000 0.275 17 V C -0.369 175.448 176.094 -0.463 0.000 1.036 17 V CA -0.713 61.260 62.300 -0.545 0.000 0.889 17 V CB 1.317 32.512 31.823 -1.047 0.000 0.985 17 V HN 0.596 nan 8.190 nan 0.000 0.459 18 K N 3.991 124.243 120.400 -0.247 0.000 2.265 18 K HA 0.839 5.158 4.320 -0.003 0.000 0.267 18 K C -0.334 176.142 176.600 -0.206 0.000 0.994 18 K CA -0.015 56.092 56.287 -0.300 0.000 0.860 18 K CB 1.950 34.274 32.500 -0.294 0.000 1.099 18 K HN 0.841 nan 8.250 nan 0.000 0.448 19 A N 1.618 124.257 122.820 -0.301 0.000 2.515 19 A HA 0.954 5.273 4.320 -0.003 0.000 0.296 19 A C -0.479 176.983 177.584 -0.203 0.000 1.094 19 A CA -0.251 51.727 52.037 -0.099 0.000 0.718 19 A CB 1.862 20.815 19.000 -0.078 0.000 1.307 19 A HN 0.746 nan 8.150 nan 0.000 0.408 20 G N -0.839 107.967 108.800 0.011 0.000 2.317 20 G HA2 0.507 4.466 3.960 -0.003 0.000 0.293 20 G HA3 0.507 4.466 3.960 -0.003 0.000 0.293 20 G C -1.714 173.194 174.900 0.012 0.000 1.287 20 G CA -0.762 44.324 45.100 -0.023 0.000 0.850 20 G HN 0.688 nan 8.290 nan 0.000 0.515 21 F N 1.475 121.630 119.950 0.343 0.000 2.420 21 F HA 0.659 5.185 4.527 -0.002 0.000 0.342 21 F C 1.066 176.991 175.800 0.209 0.000 1.113 21 F CA -0.047 58.076 58.000 0.205 0.000 1.059 21 F CB 1.989 41.054 39.000 0.109 0.000 1.128 21 F HN 0.689 nan 8.300 nan 0.000 0.475 22 A N 2.287 125.230 122.820 0.205 0.000 2.548 22 A HA 0.415 4.734 4.320 -0.003 0.000 0.247 22 A C 1.254 178.889 177.584 0.086 0.000 1.067 22 A CA 0.881 52.931 52.037 0.022 0.000 0.757 22 A CB -0.792 18.212 19.000 0.007 0.000 0.996 22 A HN 1.520 nan 8.150 nan 0.000 0.504 23 G N 2.295 111.112 108.800 0.029 0.000 2.279 23 G HA2 -0.191 3.767 3.960 -0.003 0.000 0.223 23 G HA3 -0.191 3.767 3.960 -0.003 0.000 0.223 23 G C 0.039 175.016 174.900 0.127 0.000 1.015 23 G CA 0.255 45.392 45.100 0.062 0.000 0.621 23 G HN 0.799 nan 8.290 nan 0.000 0.506 24 D N 1.277 121.818 120.400 0.235 0.000 2.368 24 D HA 0.427 5.066 4.640 -0.003 0.000 0.240 24 D C 1.191 177.687 176.300 0.327 0.000 1.169 24 D CA 0.564 54.724 54.000 0.267 0.000 0.906 24 D CB 0.821 41.818 40.800 0.328 0.000 1.187 24 D HN 0.454 nan 8.370 nan 0.000 0.435 25 D N -1.124 119.414 120.400 0.230 0.000 2.349 25 D HA 0.297 4.935 4.640 -0.003 0.000 0.214 25 D C -0.210 176.234 176.300 0.241 0.000 1.063 25 D CA -0.382 53.758 54.000 0.232 0.000 0.847 25 D CB 0.259 41.138 40.800 0.132 0.000 0.933 25 D HN 0.295 nan 8.370 nan 0.000 0.513 26 A N 0.595 123.483 122.820 0.113 0.000 2.572 26 A HA 0.636 4.955 4.320 -0.003 0.000 0.295 26 A C -2.905 174.207 177.584 -0.788 0.000 1.072 26 A CA -1.582 50.338 52.037 -0.194 0.000 0.691 26 A CB 1.390 20.314 19.000 -0.127 0.000 1.291 26 A HN -0.043 nan 8.150 nan 0.000 0.404 27 P HA 0.231 nan 4.420 nan 0.000 0.276 27 P C 0.162 176.990 177.300 -0.786 0.000 1.243 27 P CA -0.039 62.067 63.100 -1.657 0.000 0.768 27 P CB 1.409 32.091 31.700 -1.696 0.000 0.856 28 R N 3.714 123.909 120.500 -0.509 0.000 2.073 28 R HA 0.095 4.433 4.340 -0.003 0.000 0.229 28 R C 0.649 176.839 176.300 -0.183 0.000 1.120 28 R CA 1.175 57.140 56.100 -0.226 0.000 0.967 28 R CB -0.377 29.896 30.300 -0.044 0.000 0.862 28 R HN 0.595 nan 8.270 nan 0.000 0.436 29 A N 0.363 123.069 122.820 -0.189 0.000 2.271 29 A HA 0.582 4.901 4.320 -0.003 0.000 0.317 29 A C -1.249 176.286 177.584 -0.083 0.000 1.245 29 A CA -0.591 51.425 52.037 -0.035 0.000 0.857 29 A CB 1.435 20.487 19.000 0.088 0.000 1.175 29 A HN 0.056 nan 8.150 nan 0.000 0.512 30 V N 3.918 123.822 119.914 -0.018 0.000 2.482 30 V HA 0.683 4.801 4.120 -0.003 0.000 0.295 30 V C -0.889 175.252 176.094 0.078 0.000 1.026 30 V CA -0.333 61.908 62.300 -0.097 0.000 0.856 30 V CB 0.411 32.144 31.823 -0.150 0.000 1.001 30 V HN 0.927 nan 8.190 nan 0.000 0.424 31 F N 3.741 123.671 119.950 -0.033 0.000 2.668 31 F HA 0.899 5.425 4.527 -0.002 0.000 0.309 31 F C -3.251 172.552 175.800 0.005 0.000 1.117 31 F CA -3.037 54.962 58.000 -0.001 0.000 0.951 31 F CB 1.469 40.485 39.000 0.028 0.000 1.323 31 F HN 0.226 nan 8.300 nan 0.000 0.451 32 P HA 0.088 nan 4.420 nan 0.000 0.268 32 P C -0.217 177.109 177.300 0.043 0.000 1.204 32 P CA -0.093 63.044 63.100 0.060 0.000 0.768 32 P CB 1.239 32.980 31.700 0.068 0.000 0.842 33 S N 3.741 119.421 115.700 -0.033 0.000 4.069 33 S HA 0.244 4.713 4.470 -0.003 0.000 0.192 33 S C -0.048 174.531 174.600 -0.034 0.000 1.441 33 S CA -0.363 57.816 58.200 -0.035 0.000 0.994 33 S CB -1.639 61.534 63.200 -0.046 0.000 1.456 33 S HN 0.252 nan 8.310 nan 0.000 0.458 34 I N 2.904 123.434 120.570 -0.067 0.000 2.447 34 I HA 0.387 4.555 4.170 -0.003 0.000 0.287 34 I C -0.777 175.269 176.117 -0.118 0.000 1.023 34 I CA -0.812 60.373 61.300 -0.191 0.000 1.083 34 I CB 2.202 40.064 38.000 -0.229 0.000 1.245 34 I HN 0.047 nan 8.210 nan 0.000 0.434 35 V N 5.076 124.911 119.914 -0.131 0.000 2.459 35 V HA 0.698 4.817 4.120 -0.003 0.000 0.295 35 V C 0.410 176.454 176.094 -0.083 0.000 1.029 35 V CA -0.440 61.806 62.300 -0.090 0.000 0.874 35 V CB 1.776 33.553 31.823 -0.077 0.000 0.985 35 V HN 0.884 nan 8.190 nan 0.000 0.438 36 G N 4.187 112.962 108.800 -0.040 0.000 2.495 36 G HA2 0.761 4.720 3.960 -0.003 0.000 0.318 36 G HA3 0.761 4.720 3.960 -0.003 0.000 0.318 36 G C -0.958 173.943 174.900 0.001 0.000 1.257 36 G CA -0.701 44.391 45.100 -0.014 0.000 0.962 36 G HN 0.539 nan 8.290 nan 0.000 0.483 37 R N 1.542 122.034 120.500 -0.013 0.000 2.725 37 R HA 0.374 4.712 4.340 -0.003 0.000 0.277 37 R C -2.792 173.493 176.300 -0.025 0.000 0.987 37 R CA -1.809 54.276 56.100 -0.025 0.000 0.901 37 R CB 2.704 32.981 30.300 -0.038 0.000 1.207 37 R HN 0.306 nan 8.270 nan 0.000 0.463 38 P HA -0.080 nan 4.420 nan 0.000 0.263 38 P C 0.171 177.408 177.300 -0.105 0.000 1.168 38 P CA 0.456 63.513 63.100 -0.073 0.000 0.759 38 P CB 0.576 32.234 31.700 -0.069 0.000 0.782 39 R N 2.685 123.070 120.500 -0.191 0.000 2.115 39 R HA -0.067 4.271 4.340 -0.003 0.000 0.226 39 R C 1.254 177.501 176.300 -0.088 0.000 1.100 39 R CA 1.269 57.278 56.100 -0.151 0.000 0.980 39 R CB 0.019 30.213 30.300 -0.176 0.000 0.875 39 R HN 0.725 nan 8.270 nan 0.000 0.445 40 H N -3.894 115.181 119.070 0.008 0.000 2.959 40 H HA 0.120 4.674 4.556 -0.003 0.000 0.296 40 H C -0.279 175.053 175.328 0.006 0.000 1.421 40 H CA -0.800 55.252 56.048 0.006 0.000 1.206 40 H CB 0.816 30.582 29.762 0.006 0.000 1.891 40 H HN -0.099 nan 8.280 nan 0.000 0.573 41 Q N 0.634 120.568 119.800 0.223 0.000 2.137 41 Q HA 0.047 4.386 4.340 -0.003 0.000 0.198 41 Q C 1.134 177.188 176.000 0.090 0.000 0.960 41 Q CA 1.473 57.339 55.803 0.106 0.000 0.847 41 Q CB -0.087 28.697 28.738 0.076 0.000 0.915 41 Q HN 0.738 nan 8.270 nan 0.000 0.448 42 G N 0.632 109.511 108.800 0.132 0.000 2.672 42 G HA2 0.217 4.175 3.960 -0.003 0.000 0.200 42 G HA3 0.217 4.175 3.960 -0.003 0.000 0.200 42 G C -0.300 174.642 174.900 0.071 0.000 1.819 42 G CA 0.423 45.574 45.100 0.085 0.000 0.902 42 G HN 0.174 nan 8.290 nan 0.000 0.512 43 V N 1.403 121.366 119.914 0.082 0.000 2.407 43 V HA 0.478 4.597 4.120 -0.003 0.000 0.291 43 V C -0.106 176.033 176.094 0.074 0.000 1.018 43 V CA -0.667 61.667 62.300 0.057 0.000 0.842 43 V CB 1.411 33.259 31.823 0.042 0.000 0.996 43 V HN 0.360 nan 8.190 nan 0.000 0.426 44 M N 3.814 123.432 119.600 0.028 0.000 2.283 44 M HA 0.664 5.142 4.480 -0.003 0.000 0.314 44 M C -0.646 175.665 176.300 0.019 0.000 1.153 44 M CA -0.449 54.851 55.300 -0.000 0.000 1.084 44 M CB 1.957 34.508 32.600 -0.081 0.000 1.468 44 M HN 0.487 nan 8.290 nan 0.000 0.474 45 V N -0.077 119.848 119.914 0.018 0.000 2.760 45 V HA 0.511 4.629 4.120 -0.003 0.000 0.309 45 V C 0.363 176.460 176.094 0.005 0.000 1.077 45 V CA -1.044 61.267 62.300 0.018 0.000 0.910 45 V CB 1.735 33.574 31.823 0.025 0.000 1.008 45 V HN 1.030 nan 8.190 nan 0.000 0.424 46 G N 4.232 113.032 108.800 -0.000 0.000 3.064 46 G HA2 0.357 4.315 3.960 -0.003 0.000 0.286 46 G HA3 0.357 4.315 3.960 -0.003 0.000 0.286 46 G C 0.153 175.066 174.900 0.021 0.000 0.834 46 G CA -0.421 44.684 45.100 0.009 0.000 1.856 46 G HN 0.422 nan 8.290 nan 0.000 0.559 47 M N 1.592 121.215 119.600 0.038 0.000 2.250 47 M HA 0.132 4.611 4.480 -0.003 0.000 0.337 47 M C 1.350 177.707 176.300 0.094 0.000 1.161 47 M CA 0.024 55.379 55.300 0.092 0.000 1.088 47 M CB 0.803 33.436 32.600 0.055 0.000 1.639 47 M HN 0.387 nan 8.290 nan 0.000 0.447 48 G N 1.649 110.546 108.800 0.162 0.000 3.086 48 G HA2 0.081 4.040 3.960 -0.003 0.000 0.159 48 G HA3 0.081 4.040 3.960 -0.003 0.000 0.159 48 G C 0.033 174.966 174.900 0.056 0.000 1.654 48 G CA -0.007 45.163 45.100 0.116 0.000 1.078 48 G HN 0.628 nan 8.290 nan 0.000 0.558 49 Q N -0.176 119.646 119.800 0.037 0.000 2.296 49 Q HA 0.368 4.707 4.340 -0.003 0.000 0.273 49 Q C -0.226 175.751 176.000 -0.038 0.000 0.900 49 Q CA 0.176 55.980 55.803 0.002 0.000 0.993 49 Q CB -0.449 28.291 28.738 0.004 0.000 1.132 49 Q HN 0.304 nan 8.270 nan 0.000 0.439 50 K N -0.488 119.869 120.400 -0.072 0.000 2.469 50 K HA 0.165 4.483 4.320 -0.003 0.000 0.254 50 K C -0.573 175.884 176.600 -0.239 0.000 0.939 50 K CA -0.389 55.779 56.287 -0.198 0.000 0.812 50 K CB 1.328 33.615 32.500 -0.354 0.000 1.301 50 K HN 0.122 nan 8.250 nan 0.000 0.433 51 D N -0.053 120.202 120.400 -0.241 0.000 2.349 51 D HA -0.021 4.618 4.640 -0.003 0.000 0.214 51 D C -0.251 175.912 176.300 -0.230 0.000 1.063 51 D CA 0.086 53.977 54.000 -0.183 0.000 0.847 51 D CB 0.384 41.108 40.800 -0.127 0.000 0.933 51 D HN 0.345 nan 8.370 nan 0.000 0.513 52 S N -1.287 114.165 115.700 -0.414 0.000 2.558 52 S HA 0.525 4.993 4.470 -0.003 0.000 0.277 52 S C -1.685 172.524 174.600 -0.651 0.000 1.143 52 S CA -0.997 56.984 58.200 -0.366 0.000 0.865 52 S CB 0.769 63.841 63.200 -0.214 0.000 1.102 52 S HN 0.060 nan 8.310 nan 0.000 0.454 53 Y N -0.001 120.243 120.300 -0.093 0.000 2.576 53 Y HA 0.803 5.351 4.550 -0.003 0.000 0.346 53 Y C -0.263 175.533 175.900 -0.174 0.000 1.018 53 Y CA -1.027 56.996 58.100 -0.129 0.000 1.050 53 Y CB 2.149 40.541 38.460 -0.113 0.000 1.280 53 Y HN 0.711 nan 8.280 nan 0.000 0.474 54 V N 1.128 120.967 119.914 -0.124 0.000 2.823 54 V HA 0.799 4.917 4.120 -0.003 0.000 0.312 54 V C 0.411 176.315 176.094 -0.318 0.000 1.072 54 V CA -0.222 61.920 62.300 -0.262 0.000 0.937 54 V CB 1.253 32.822 31.823 -0.423 0.000 1.013 54 V HN 1.109 nan 8.190 nan 0.000 0.430 55 G N 3.467 112.210 108.800 -0.095 0.000 2.547 55 G HA2 -0.266 3.693 3.960 -0.003 0.000 0.271 55 G HA3 -0.266 3.693 3.960 -0.003 0.000 0.271 55 G C 0.507 175.409 174.900 0.004 0.000 1.209 55 G CA 0.644 45.782 45.100 0.064 0.000 0.959 55 G HN 0.659 nan 8.290 nan 0.000 0.563 56 D N 0.491 120.909 120.400 0.031 0.000 2.116 56 D HA -0.078 4.560 4.640 -0.003 0.000 0.193 56 D C 2.279 178.551 176.300 -0.048 0.000 0.998 56 D CA 1.667 55.670 54.000 0.006 0.000 0.836 56 D CB -0.277 40.537 40.800 0.024 0.000 0.951 56 D HN 0.610 nan 8.370 nan 0.000 0.449 57 E N 0.204 120.360 120.200 -0.074 0.000 2.085 57 E HA -0.157 4.192 4.350 -0.003 0.000 0.194 57 E C 2.070 178.565 176.600 -0.175 0.000 0.994 57 E CA 0.931 57.251 56.400 -0.133 0.000 0.801 57 E CB -0.056 29.577 29.700 -0.112 0.000 0.743 57 E HN 0.199 nan 8.360 nan 0.000 0.453 58 A N 0.914 123.676 122.820 -0.098 0.000 1.972 58 A HA -0.249 4.069 4.320 -0.003 0.000 0.219 58 A C 2.068 179.597 177.584 -0.091 0.000 1.169 58 A CA 1.580 53.575 52.037 -0.070 0.000 0.635 58 A CB -0.362 18.614 19.000 -0.040 0.000 0.810 58 A HN 0.108 nan 8.150 nan 0.000 0.446 59 Q N 0.225 119.978 119.800 -0.079 0.000 2.016 59 Q HA -0.079 4.259 4.340 -0.003 0.000 0.200 59 Q C 2.320 178.275 176.000 -0.074 0.000 0.978 59 Q CA 2.141 57.905 55.803 -0.066 0.000 0.833 59 Q CB -0.516 28.199 28.738 -0.039 0.000 0.895 59 Q HN 0.576 nan 8.270 nan 0.000 0.427 60 S N 0.484 116.132 115.700 -0.088 0.000 2.387 60 S HA -0.140 4.328 4.470 -0.003 0.000 0.230 60 S C 1.055 175.586 174.600 -0.116 0.000 1.035 60 S CA 1.539 59.683 58.200 -0.093 0.000 1.014 60 S CB -0.157 62.981 63.200 -0.104 0.000 0.836 60 S HN 0.345 nan 8.310 nan 0.000 0.466 61 K N 1.282 121.582 120.400 -0.166 0.000 2.570 61 K HA 0.159 4.478 4.320 -0.003 0.000 0.210 61 K C 1.688 178.223 176.600 -0.109 0.000 1.048 61 K CA -0.269 55.915 56.287 -0.171 0.000 1.167 61 K CB 0.210 32.523 32.500 -0.312 0.000 0.892 61 K HN 0.350 nan 8.250 nan 0.000 0.480 62 R N 0.182 120.633 120.500 -0.082 0.000 2.117 62 R HA -0.147 4.191 4.340 -0.003 0.000 0.243 62 R C 1.776 178.048 176.300 -0.045 0.000 1.143 62 R CA 1.944 58.009 56.100 -0.058 0.000 0.968 62 R CB -0.970 29.302 30.300 -0.047 0.000 0.863 62 R HN 0.205 nan 8.270 nan 0.000 0.444 63 G N 0.994 109.768 108.800 -0.042 0.000 2.498 63 G HA2 -0.127 3.832 3.960 -0.003 0.000 0.219 63 G HA3 -0.127 3.832 3.960 -0.003 0.000 0.219 63 G C 1.412 176.291 174.900 -0.036 0.000 1.119 63 G CA 0.635 45.717 45.100 -0.030 0.000 0.766 63 G HN 0.363 nan 8.290 nan 0.000 0.552 64 I N -0.810 119.730 120.570 -0.051 0.000 3.708 64 I HA 0.223 4.391 4.170 -0.003 0.000 0.302 64 I C -0.045 176.031 176.117 -0.068 0.000 1.255 64 I CA -0.164 61.099 61.300 -0.062 0.000 1.362 64 I CB 0.448 38.417 38.000 -0.052 0.000 1.100 64 I HN -0.030 nan 8.210 nan 0.000 0.434 65 L N -0.453 120.744 121.223 -0.044 0.000 2.304 65 L HA 0.406 4.745 4.340 -0.003 0.000 0.268 65 L C 0.039 176.887 176.870 -0.037 0.000 1.010 65 L CA -0.312 54.512 54.840 -0.026 0.000 0.813 65 L CB 1.313 43.379 42.059 0.012 0.000 1.315 65 L HN -0.225 nan 8.230 nan 0.000 0.445 66 T N 2.309 116.843 114.554 -0.033 0.000 2.749 66 T HA 0.571 4.920 4.350 -0.003 0.000 0.287 66 T C -0.015 174.658 174.700 -0.045 0.000 0.970 66 T CA -0.396 61.685 62.100 -0.032 0.000 0.980 66 T CB 0.266 69.122 68.868 -0.021 0.000 0.924 66 T HN 0.212 nan 8.240 nan 0.000 0.456 67 L N 3.929 125.114 121.223 -0.064 0.000 2.350 67 L HA 0.549 4.887 4.340 -0.003 0.000 0.275 67 L C 0.493 177.283 176.870 -0.134 0.000 1.099 67 L CA -0.471 54.301 54.840 -0.114 0.000 0.808 67 L CB 0.773 42.743 42.059 -0.148 0.000 1.149 67 L HN 0.434 nan 8.230 nan 0.000 0.442 68 K N 2.608 122.901 120.400 -0.177 0.000 2.502 68 K HA 0.437 4.755 4.320 -0.003 0.000 0.257 68 K C -1.713 174.755 176.600 -0.220 0.000 0.938 68 K CA -0.830 55.371 56.287 -0.143 0.000 0.819 68 K CB 2.526 34.986 32.500 -0.066 0.000 1.333 68 K HN 0.253 nan 8.250 nan 0.000 0.434 69 Y N 1.470 121.718 120.300 -0.085 0.000 2.353 69 Y HA 0.184 4.734 4.550 -0.001 0.000 0.340 69 Y C -1.574 174.239 175.900 -0.145 0.000 0.972 69 Y CA -1.875 56.157 58.100 -0.114 0.000 1.157 69 Y CB 1.093 39.477 38.460 -0.126 0.000 1.157 69 Y HN 0.471 nan 8.280 nan 0.000 0.495 70 P HA -0.002 nan 4.420 nan 0.000 0.231 70 P C -0.107 177.070 177.300 -0.204 0.000 1.168 70 P CA 1.144 64.153 63.100 -0.152 0.000 0.779 70 P CB 0.720 32.284 31.700 -0.227 0.000 0.844 71 I N 0.849 121.329 120.570 -0.149 0.000 2.330 71 I HA 0.184 4.353 4.170 -0.003 0.000 0.286 71 I C 0.037 176.050 176.117 -0.174 0.000 1.025 71 I CA -0.497 60.700 61.300 -0.172 0.000 1.197 71 I CB 1.077 38.987 38.000 -0.150 0.000 1.358 71 I HN -0.201 nan 8.210 nan 0.000 0.467 72 E N 6.136 126.220 120.200 -0.193 0.000 2.115 72 E HA 0.264 4.613 4.350 -0.003 0.000 0.282 72 E C -0.464 176.005 176.600 -0.219 0.000 0.987 72 E CA -0.551 55.657 56.400 -0.319 0.000 0.797 72 E CB 0.524 30.074 29.700 -0.251 0.000 1.086 72 E HN 0.483 nan 8.360 nan 0.000 0.397 73 H N 2.221 121.237 119.070 -0.090 0.000 2.839 73 H HA -0.214 4.342 4.556 0.001 0.000 0.298 73 H C 1.096 176.441 175.328 0.029 0.000 1.224 73 H CA 1.016 57.036 56.048 -0.047 0.000 1.144 73 H CB -1.616 28.117 29.762 -0.049 0.000 1.372 73 H HN 1.059 nan 8.280 nan 0.000 0.408 74 G N -1.144 107.691 108.800 0.058 0.000 2.320 74 G HA2 -0.323 3.636 3.960 -0.003 0.000 0.242 74 G HA3 -0.323 3.636 3.960 -0.003 0.000 0.242 74 G C 0.295 175.204 174.900 0.015 0.000 1.033 74 G CA 0.233 45.366 45.100 0.055 0.000 0.620 74 G HN 0.379 nan 8.290 nan 0.000 0.517 75 I N 2.010 122.589 120.570 0.015 0.000 2.499 75 I HA 0.434 4.603 4.170 -0.003 0.000 0.296 75 I C 1.081 177.127 176.117 -0.120 0.000 0.992 75 I CA -1.566 59.724 61.300 -0.017 0.000 1.297 75 I CB 1.096 39.113 38.000 0.027 0.000 1.410 75 I HN 0.089 nan 8.210 nan 0.000 0.507 76 I N 5.030 125.472 120.570 -0.213 0.000 2.396 76 I HA 0.089 4.258 4.170 -0.003 0.000 0.289 76 I C 1.135 176.958 176.117 -0.491 0.000 1.056 76 I CA 0.121 61.125 61.300 -0.493 0.000 1.365 76 I CB 0.783 38.220 38.000 -0.938 0.000 1.407 76 I HN 0.727 nan 8.210 nan 0.000 0.509 77 T N 0.479 114.792 114.554 -0.402 0.000 2.975 77 T HA 0.137 4.486 4.350 -0.003 0.000 0.257 77 T C 0.557 175.120 174.700 -0.229 0.000 1.003 77 T CA -0.215 61.746 62.100 -0.233 0.000 0.932 77 T CB 0.129 68.934 68.868 -0.104 0.000 1.087 77 T HN 0.453 nan 8.240 nan 0.000 0.512 78 N N -0.223 118.271 118.700 -0.345 0.000 2.576 78 N HA 0.253 4.992 4.740 -0.003 0.000 0.269 78 N C -0.894 174.489 175.510 -0.212 0.000 1.058 78 N CA -0.546 52.396 53.050 -0.180 0.000 0.860 78 N CB 0.983 39.406 38.487 -0.107 0.000 1.249 78 N HN 0.290 nan 8.380 nan 0.000 0.525 79 W N 1.436 122.743 121.300 0.011 0.000 2.576 79 W HA 0.085 4.742 4.660 -0.005 0.000 0.270 79 W C 1.402 177.943 176.519 0.037 0.000 1.255 79 W CA 0.010 57.373 57.345 0.030 0.000 1.314 79 W CB 0.490 29.998 29.460 0.080 0.000 1.101 79 W HN 0.443 nan 8.180 nan 0.000 0.595 80 D N 0.150 120.685 120.400 0.226 0.000 2.117 80 D HA -0.162 4.477 4.640 -0.003 0.000 0.198 80 D C 1.465 177.816 176.300 0.085 0.000 0.982 80 D CA 1.458 55.545 54.000 0.146 0.000 0.828 80 D CB -0.478 40.381 40.800 0.098 0.000 0.967 80 D HN 0.060 nan 8.370 nan 0.000 0.464 81 D N -0.430 119.982 120.400 0.021 0.000 2.224 81 D HA -0.061 4.577 4.640 -0.003 0.000 0.205 81 D C 1.880 178.128 176.300 -0.086 0.000 0.965 81 D CA 0.331 54.311 54.000 -0.034 0.000 0.852 81 D CB -0.081 40.681 40.800 -0.064 0.000 0.947 81 D HN 0.092 nan 8.370 nan 0.000 0.494 82 M N 0.664 120.172 119.600 -0.154 0.000 2.200 82 M HA -0.054 4.425 4.480 -0.003 0.000 0.265 82 M C 1.779 177.906 176.300 -0.289 0.000 1.066 82 M CA 1.303 56.361 55.300 -0.403 0.000 1.127 82 M CB -0.069 32.166 32.600 -0.608 0.000 1.379 82 M HN -0.118 nan 8.290 nan 0.000 0.420 83 E N -0.455 119.829 120.200 0.141 0.000 2.085 83 E HA -0.265 4.084 4.350 -0.003 0.000 0.194 83 E C 1.893 178.771 176.600 0.464 0.000 0.994 83 E CA 1.441 58.142 56.400 0.502 0.000 0.801 83 E CB 0.044 29.990 29.700 0.410 0.000 0.743 83 E HN 0.417 nan 8.360 nan 0.000 0.453 84 K N 0.213 120.749 120.400 0.228 0.000 2.097 84 K HA -0.108 4.211 4.320 -0.003 0.000 0.206 84 K C 1.982 178.722 176.600 0.234 0.000 1.049 84 K CA 1.062 57.468 56.287 0.197 0.000 0.933 84 K CB -0.055 32.477 32.500 0.054 0.000 0.717 84 K HN 0.154 nan 8.250 nan 0.000 0.442 85 I N -0.609 120.021 120.570 0.099 0.000 2.286 85 I HA -0.286 3.882 4.170 -0.003 0.000 0.248 85 I C 1.779 178.002 176.117 0.178 0.000 1.115 85 I CA 0.890 62.253 61.300 0.104 0.000 1.392 85 I CB -0.142 37.796 38.000 -0.103 0.000 1.065 85 I HN 0.351 nan 8.210 nan 0.000 0.418 86 W N 0.303 121.662 121.300 0.099 0.000 2.408 86 W HA -0.160 4.498 4.660 -0.003 0.000 0.311 86 W C 2.716 179.116 176.519 -0.198 0.000 1.190 86 W CA 1.154 58.364 57.345 -0.224 0.000 1.321 86 W CB -1.481 27.854 29.460 -0.209 0.000 1.143 86 W HN 0.283 nan 8.180 nan 0.000 0.501 87 H N -0.430 118.918 119.070 0.463 0.000 2.289 87 H HA -0.258 4.297 4.556 -0.003 0.000 0.296 87 H C 2.154 177.747 175.328 0.442 0.000 1.091 87 H CA 2.599 59.031 56.048 0.640 0.000 1.274 87 H CB -0.672 29.483 29.762 0.656 0.000 1.364 87 H HN 0.167 nan 8.280 nan 0.000 0.490 88 H N 0.009 119.338 119.070 0.431 0.000 2.352 88 H HA -0.089 4.465 4.556 -0.003 0.000 0.299 88 H C 2.102 177.427 175.328 -0.006 0.000 1.097 88 H CA 2.476 58.647 56.048 0.205 0.000 1.311 88 H CB -0.220 29.591 29.762 0.082 0.000 1.377 88 H HN 0.305 nan 8.280 nan 0.000 0.504 89 T N 0.104 114.603 114.554 -0.091 0.000 2.720 89 T HA -0.140 4.209 4.350 -0.003 0.000 0.268 89 T C 1.572 176.050 174.700 -0.371 0.000 1.037 89 T CA 1.566 63.522 62.100 -0.240 0.000 1.144 89 T CB -0.395 68.327 68.868 -0.244 0.000 0.864 89 T HN 0.196 nan 8.240 nan 0.000 0.444 90 F N -0.095 119.700 119.950 -0.258 0.000 2.098 90 F HA 0.113 4.638 4.527 -0.003 0.000 0.294 90 F C 2.125 177.657 175.800 -0.446 0.000 1.107 90 F CA 0.578 58.297 58.000 -0.468 0.000 1.234 90 F CB -0.892 37.658 39.000 -0.750 0.000 1.002 90 F HN 0.152 nan 8.300 nan 0.000 0.472 91 Y N -0.111 120.178 120.300 -0.019 0.000 2.262 91 Y HA -0.030 4.518 4.550 -0.003 0.000 0.295 91 Y C 2.193 178.046 175.900 -0.079 0.000 1.121 91 Y CA 0.900 58.968 58.100 -0.052 0.000 1.144 91 Y CB -0.663 37.735 38.460 -0.104 0.000 1.043 91 Y HN -0.031 nan 8.280 nan 0.000 0.528 92 N N -0.331 118.350 118.700 -0.032 0.000 2.258 92 N HA -0.081 4.658 4.740 -0.003 0.000 0.183 92 N C 1.572 176.905 175.510 -0.296 0.000 1.029 92 N CA 1.093 54.036 53.050 -0.178 0.000 0.857 92 N CB -0.270 38.031 38.487 -0.310 0.000 1.008 92 N HN 0.281 nan 8.380 nan 0.000 0.433 93 E N 0.960 120.871 120.200 -0.481 0.000 2.051 93 E HA 0.073 4.421 4.350 -0.003 0.000 0.189 93 E C 2.083 178.586 176.600 -0.161 0.000 0.979 93 E CA 0.507 56.697 56.400 -0.350 0.000 0.803 93 E CB -0.060 29.388 29.700 -0.419 0.000 0.761 93 E HN 0.309 nan 8.360 nan 0.000 0.451 94 L N -0.341 120.793 121.223 -0.149 0.000 2.416 94 L HA 0.141 4.479 4.340 -0.003 0.000 0.216 94 L C 0.117 177.010 176.870 0.037 0.000 1.098 94 L CA -0.090 54.706 54.840 -0.073 0.000 0.840 94 L CB 0.172 42.104 42.059 -0.213 0.000 0.981 94 L HN -0.022 nan 8.230 nan 0.000 0.462 95 R N -0.019 120.483 120.500 0.003 0.000 3.332 95 R HA -0.120 4.218 4.340 -0.003 0.000 0.263 95 R C -0.896 175.443 176.300 0.064 0.000 1.053 95 R CA 0.750 56.881 56.100 0.051 0.000 0.705 95 R CB -2.186 28.152 30.300 0.063 0.000 1.166 95 R HN 0.304 nan 8.270 nan 0.000 0.427 96 V N -3.911 115.997 119.914 -0.011 0.000 3.102 96 V HA 0.983 5.102 4.120 -0.003 0.000 0.312 96 V C -0.089 175.921 176.094 -0.140 0.000 1.135 96 V CA -0.884 61.401 62.300 -0.024 0.000 1.022 96 V CB 2.688 34.393 31.823 -0.196 0.000 1.056 96 V HN 0.222 nan 8.190 nan 0.000 0.436 97 A N 2.737 125.548 122.820 -0.015 0.000 2.273 97 A HA 0.768 5.086 4.320 -0.003 0.000 0.320 97 A C -1.314 176.183 177.584 -0.145 0.000 1.358 97 A CA -1.676 50.313 52.037 -0.079 0.000 0.910 97 A CB 0.682 19.718 19.000 0.060 0.000 1.159 97 A HN 0.766 nan 8.150 nan 0.000 0.526 98 P HA -0.247 nan 4.420 nan 0.000 0.218 98 P C 1.066 178.166 177.300 -0.334 0.000 1.146 98 P CA 1.499 64.161 63.100 -0.729 0.000 0.813 98 P CB 0.205 31.159 31.700 -1.245 0.000 0.778 99 E N 0.862 120.952 120.200 -0.183 0.000 2.418 99 E HA -0.164 4.184 4.350 -0.003 0.000 0.197 99 E C 1.056 177.577 176.600 -0.131 0.000 1.026 99 E CA 0.939 57.269 56.400 -0.118 0.000 0.862 99 E CB -0.604 29.065 29.700 -0.052 0.000 0.799 99 E HN 0.398 nan 8.360 nan 0.000 0.518 100 E N 0.168 120.274 120.200 -0.158 0.000 2.474 100 E HA 0.088 4.436 4.350 -0.003 0.000 0.195 100 E C -0.202 176.096 176.600 -0.503 0.000 1.039 100 E CA 0.069 56.279 56.400 -0.317 0.000 0.881 100 E CB 0.225 29.680 29.700 -0.407 0.000 0.970 100 E HN 0.328 nan 8.360 nan 0.000 0.486 101 H N 0.335 119.288 119.070 -0.195 0.000 2.782 101 H HA 0.246 4.801 4.556 -0.003 0.000 0.347 101 H C -2.629 172.503 175.328 -0.326 0.000 1.038 101 H CA -2.339 53.583 56.048 -0.209 0.000 1.255 101 H CB 1.712 31.387 29.762 -0.144 0.000 1.623 101 H HN -0.100 nan 8.280 nan 0.000 0.525 102 P HA -0.006 nan 4.420 nan 0.000 0.265 102 P C -0.315 176.673 177.300 -0.521 0.000 1.193 102 P CA 0.401 63.014 63.100 -0.812 0.000 0.765 102 P CB 0.576 31.335 31.700 -1.568 0.000 0.823 103 T N 4.253 118.595 114.554 -0.353 0.000 2.815 103 T HA 0.382 4.730 4.350 -0.003 0.000 0.289 103 T C -0.243 174.618 174.700 0.269 0.000 1.000 103 T CA -0.475 61.607 62.100 -0.031 0.000 0.958 103 T CB 0.293 69.114 68.868 -0.079 0.000 0.944 103 T HN 0.216 nan 8.240 nan 0.000 0.442 104 L N 5.191 126.637 121.223 0.371 0.000 2.305 104 L HA 0.639 4.978 4.340 -0.003 0.000 0.281 104 L C -1.112 175.824 176.870 0.111 0.000 1.085 104 L CA -0.348 54.669 54.840 0.295 0.000 0.813 104 L CB 0.358 42.492 42.059 0.125 0.000 1.157 104 L HN 0.561 nan 8.230 nan 0.000 0.436 105 L N 3.515 124.798 121.223 0.100 0.000 2.354 105 L HA 0.634 4.973 4.340 -0.003 0.000 0.264 105 L C -0.164 176.748 176.870 0.071 0.000 1.008 105 L CA -0.698 54.179 54.840 0.062 0.000 0.819 105 L CB 2.461 44.537 42.059 0.029 0.000 1.339 105 L HN 0.647 nan 8.230 nan 0.000 0.420 106 T N -1.650 112.956 114.554 0.085 0.000 2.940 106 T HA 0.688 5.037 4.350 -0.003 0.000 0.288 106 T C -0.722 174.032 174.700 0.089 0.000 1.033 106 T CA -0.721 61.422 62.100 0.071 0.000 1.033 106 T CB 2.168 71.070 68.868 0.057 0.000 1.079 106 T HN 0.733 nan 8.240 nan 0.000 0.496 107 E N 0.745 120.989 120.200 0.072 0.000 2.393 107 E HA 0.688 5.037 4.350 -0.003 0.000 0.273 107 E C -0.805 175.809 176.600 0.024 0.000 0.918 107 E CA -1.577 54.865 56.400 0.071 0.000 0.773 107 E CB 1.817 31.576 29.700 0.098 0.000 1.275 107 E HN 0.871 nan 8.360 nan 0.000 0.451 108 A N 1.914 124.736 122.820 0.003 0.000 2.287 108 A HA 0.554 4.873 4.320 -0.003 0.000 0.273 108 A C -2.286 175.219 177.584 -0.132 0.000 1.091 108 A CA -1.415 50.580 52.037 -0.070 0.000 0.817 108 A CB -0.314 18.659 19.000 -0.046 0.000 1.069 108 A HN 0.550 nan 8.150 nan 0.000 0.492 109 P HA 0.167 nan 4.420 nan 0.000 0.267 109 P C 0.076 177.261 177.300 -0.191 0.000 1.201 109 P CA 0.234 63.149 63.100 -0.308 0.000 0.775 109 P CB 0.131 31.466 31.700 -0.608 0.000 0.854 110 L N -2.241 118.924 121.223 -0.097 0.000 3.839 110 L HA -0.283 4.056 4.340 -0.003 0.000 0.416 110 L C 0.382 177.254 176.870 0.004 0.000 1.195 110 L CA 0.135 54.959 54.840 -0.027 0.000 0.946 110 L CB -1.880 40.184 42.059 0.008 0.000 1.891 110 L HN 0.529 nan 8.230 nan 0.000 0.963 111 N N 1.484 120.184 118.700 0.001 0.000 2.430 111 N HA 0.368 5.106 4.740 -0.003 0.000 0.265 111 N C -2.133 173.417 175.510 0.067 0.000 1.100 111 N CA -1.342 51.735 53.050 0.044 0.000 0.961 111 N CB 0.932 39.451 38.487 0.054 0.000 1.075 111 N HN -0.070 nan 8.380 nan 0.000 0.478 112 P HA -0.009 nan 4.420 nan 0.000 0.266 112 P C 0.373 177.756 177.300 0.138 0.000 1.193 112 P CA -0.108 63.056 63.100 0.106 0.000 0.770 112 P CB 0.595 32.371 31.700 0.126 0.000 0.836 113 K N 2.396 122.882 120.400 0.142 0.000 2.057 113 K HA -0.116 4.203 4.320 -0.003 0.000 0.207 113 K C 1.909 178.666 176.600 0.262 0.000 1.049 113 K CA 1.810 58.247 56.287 0.251 0.000 0.931 113 K CB -1.242 31.384 32.500 0.210 0.000 0.714 113 K HN 0.499 nan 8.250 nan 0.000 0.440 114 A N 1.991 124.917 122.820 0.177 0.000 1.986 114 A HA -0.250 4.069 4.320 -0.003 0.000 0.220 114 A C 1.937 179.618 177.584 0.162 0.000 1.171 114 A CA 2.131 54.254 52.037 0.145 0.000 0.640 114 A CB -0.673 18.390 19.000 0.105 0.000 0.811 114 A HN 0.365 nan 8.150 nan 0.000 0.451 115 N N -0.877 117.963 118.700 0.234 0.000 2.171 115 N HA -0.099 4.639 4.740 -0.003 0.000 0.184 115 N C 1.816 177.533 175.510 0.346 0.000 1.021 115 N CA 1.322 54.602 53.050 0.384 0.000 0.854 115 N CB -0.350 38.390 38.487 0.422 0.000 0.994 115 N HN 0.577 nan 8.380 nan 0.000 0.426 116 R N 1.254 121.893 120.500 0.233 0.000 2.105 116 R HA -0.132 4.206 4.340 -0.003 0.000 0.239 116 R C 1.397 177.771 176.300 0.124 0.000 1.135 116 R CA 1.457 57.651 56.100 0.156 0.000 0.967 116 R CB -0.012 30.312 30.300 0.042 0.000 0.861 116 R HN 0.403 nan 8.270 nan 0.000 0.442 117 E N -0.344 119.935 120.200 0.131 0.000 2.028 117 E HA -0.179 4.169 4.350 -0.003 0.000 0.191 117 E C 2.058 178.715 176.600 0.095 0.000 0.988 117 E CA 1.227 57.707 56.400 0.134 0.000 0.799 117 E CB -0.032 29.767 29.700 0.166 0.000 0.755 117 E HN 0.064 nan 8.360 nan 0.000 0.447 118 K N 0.998 121.392 120.400 -0.009 0.000 2.147 118 K HA -0.103 4.215 4.320 -0.003 0.000 0.205 118 K C 1.973 178.534 176.600 -0.066 0.000 1.049 118 K CA 1.159 57.329 56.287 -0.195 0.000 0.936 118 K CB -0.377 31.706 32.500 -0.695 0.000 0.722 118 K HN 0.241 nan 8.250 nan 0.000 0.446 119 M N 0.610 120.303 119.600 0.155 0.000 2.117 119 M HA -0.180 4.298 4.480 -0.003 0.000 0.262 119 M C 2.398 178.756 176.300 0.096 0.000 1.065 119 M CA 2.663 58.163 55.300 0.334 0.000 1.114 119 M CB -0.535 32.318 32.600 0.420 0.000 1.361 119 M HN 0.586 nan 8.290 nan 0.000 0.408 120 T N -1.693 112.911 114.554 0.083 0.000 2.851 120 T HA -0.188 4.160 4.350 -0.003 0.000 0.262 120 T C 1.783 176.501 174.700 0.031 0.000 1.043 120 T CA 1.411 63.530 62.100 0.031 0.000 1.140 120 T CB -0.517 68.441 68.868 0.150 0.000 0.872 120 T HN 0.570 nan 8.240 nan 0.000 0.446 121 Q N 0.491 120.371 119.800 0.132 0.000 2.062 121 Q HA -0.144 4.194 4.340 -0.003 0.000 0.209 121 Q C 2.392 178.419 176.000 0.046 0.000 0.996 121 Q CA 2.259 58.149 55.803 0.145 0.000 0.859 121 Q CB -0.388 28.442 28.738 0.153 0.000 0.920 121 Q HN 0.709 nan 8.270 nan 0.000 0.415 122 I N 0.231 120.836 120.570 0.059 0.000 2.226 122 I HA -0.318 3.850 4.170 -0.003 0.000 0.245 122 I C 2.520 178.683 176.117 0.076 0.000 1.100 122 I CA 0.790 62.149 61.300 0.098 0.000 1.374 122 I CB -0.261 37.920 38.000 0.300 0.000 1.057 122 I HN 0.323 nan 8.210 nan 0.000 0.413 123 M N -0.286 119.306 119.600 -0.013 0.000 2.080 123 M HA -0.227 4.251 4.480 -0.003 0.000 0.260 123 M C 2.377 178.549 176.300 -0.212 0.000 1.068 123 M CA 2.128 57.357 55.300 -0.118 0.000 1.109 123 M CB -1.095 31.250 32.600 -0.424 0.000 1.342 123 M HN 0.153 nan 8.290 nan 0.000 0.405 124 F N 0.223 120.040 119.950 -0.222 0.000 2.149 124 F HA -0.069 4.456 4.527 -0.003 0.000 0.294 124 F C 2.506 178.181 175.800 -0.209 0.000 1.095 124 F CA 1.119 58.914 58.000 -0.341 0.000 1.276 124 F CB -0.706 37.765 39.000 -0.882 0.000 1.023 124 F HN 0.184 nan 8.300 nan 0.000 0.480 125 E N -0.625 119.590 120.200 0.025 0.000 2.028 125 E HA -0.118 4.230 4.350 -0.003 0.000 0.190 125 E C 2.090 178.672 176.600 -0.031 0.000 0.984 125 E CA 1.904 58.324 56.400 0.033 0.000 0.800 125 E CB -0.168 29.569 29.700 0.063 0.000 0.758 125 E HN 0.185 nan 8.360 nan 0.000 0.448 126 T N -0.474 114.011 114.554 -0.115 0.000 2.978 126 T HA 0.016 4.364 4.350 -0.003 0.000 0.262 126 T C 0.965 175.408 174.700 -0.429 0.000 1.063 126 T CA 0.672 62.595 62.100 -0.295 0.000 1.140 126 T CB -0.028 68.556 68.868 -0.473 0.000 0.886 126 T HN 0.046 nan 8.240 nan 0.000 0.470 127 F N 0.868 120.820 119.950 0.004 0.000 2.717 127 F HA 0.381 4.906 4.527 -0.003 0.000 0.295 127 F C 1.173 176.887 175.800 -0.144 0.000 1.117 127 F CA -0.729 57.221 58.000 -0.083 0.000 1.361 127 F CB -0.544 38.346 39.000 -0.183 0.000 1.112 127 F HN 0.123 nan 8.300 nan 0.000 0.594 128 N N 1.062 119.781 118.700 0.031 0.000 2.754 128 N HA -0.172 4.566 4.740 -0.003 0.000 0.248 128 N C -0.341 175.154 175.510 -0.025 0.000 1.093 128 N CA 0.025 53.091 53.050 0.027 0.000 0.699 128 N CB -0.745 37.755 38.487 0.022 0.000 1.016 128 N HN 0.089 nan 8.380 nan 0.000 0.552 129 V N -1.537 118.304 119.914 -0.120 0.000 2.655 129 V HA 0.220 4.338 4.120 -0.003 0.000 0.300 129 V C -0.668 175.394 176.094 -0.053 0.000 1.044 129 V CA -0.611 61.564 62.300 -0.208 0.000 1.095 129 V CB 1.020 32.615 31.823 -0.380 0.000 0.952 129 V HN 0.076 nan 8.190 nan 0.000 0.485 130 P HA 0.090 nan 4.420 nan 0.000 0.217 130 P C 0.411 177.787 177.300 0.127 0.000 1.150 130 P CA 1.906 65.019 63.100 0.021 0.000 0.832 130 P CB 0.319 31.964 31.700 -0.092 0.000 0.787 131 A N -0.960 121.825 122.820 -0.059 0.000 2.587 131 A HA 0.802 5.120 4.320 -0.003 0.000 0.293 131 A C -0.748 176.736 177.584 -0.166 0.000 1.087 131 A CA -0.549 51.493 52.037 0.008 0.000 0.692 131 A CB 1.364 20.259 19.000 -0.174 0.000 1.291 131 A HN 0.114 nan 8.150 nan 0.000 0.407 132 M N -0.204 119.465 119.600 0.115 0.000 2.773 132 M HA 0.857 5.335 4.480 -0.003 0.000 0.270 132 M C -1.223 175.393 176.300 0.528 0.000 1.238 132 M CA -0.571 54.832 55.300 0.171 0.000 0.832 132 M CB 1.364 33.803 32.600 -0.269 0.000 1.672 132 M HN 1.174 nan 8.290 nan 0.000 0.480 133 Y N -0.400 120.085 120.300 0.308 0.000 2.592 133 Y HA 0.794 5.343 4.550 -0.002 0.000 0.334 133 Y C -2.299 173.638 175.900 0.063 0.000 1.136 133 Y CA -0.942 57.261 58.100 0.171 0.000 1.042 133 Y CB 1.881 40.431 38.460 0.150 0.000 1.325 133 Y HN 0.795 nan 8.280 nan 0.000 0.457 134 V N 4.025 123.694 119.914 -0.408 0.000 2.588 134 V HA 0.927 5.046 4.120 -0.003 0.000 0.304 134 V C -0.698 175.201 176.094 -0.325 0.000 1.042 134 V CA -0.259 61.914 62.300 -0.212 0.000 0.877 134 V CB 1.317 33.079 31.823 -0.102 0.000 0.996 134 V HN 0.916 nan 8.190 nan 0.000 0.425 135 A N 5.069 127.852 122.820 -0.062 0.000 2.401 135 A HA 0.851 5.170 4.320 -0.003 0.000 0.310 135 A C -0.687 176.921 177.584 0.041 0.000 1.075 135 A CA -0.698 51.323 52.037 -0.027 0.000 0.746 135 A CB 1.139 20.154 19.000 0.025 0.000 1.277 135 A HN 0.753 nan 8.150 nan 0.000 0.425 136 I N 2.520 123.134 120.570 0.074 0.000 2.471 136 I HA 0.002 4.171 4.170 -0.003 0.000 0.286 136 I C 1.303 177.412 176.117 -0.013 0.000 1.079 136 I CA 0.025 61.355 61.300 0.049 0.000 1.398 136 I CB 1.075 39.109 38.000 0.057 0.000 1.403 136 I HN 0.919 nan 8.210 nan 0.000 0.530 137 Q N 4.892 124.688 119.800 -0.007 0.000 2.014 137 Q HA -0.246 4.093 4.340 -0.003 0.000 0.207 137 Q C 2.341 178.326 176.000 -0.025 0.000 0.993 137 Q CA 2.482 58.281 55.803 -0.007 0.000 0.850 137 Q CB -0.185 28.558 28.738 0.009 0.000 0.916 137 Q HN 0.908 nan 8.270 nan 0.000 0.417 138 A N 0.189 122.988 122.820 -0.035 0.000 1.917 138 A HA -0.191 4.127 4.320 -0.003 0.000 0.219 138 A C 2.362 179.910 177.584 -0.061 0.000 1.182 138 A CA 1.760 53.775 52.037 -0.036 0.000 0.633 138 A CB -0.883 18.091 19.000 -0.043 0.000 0.819 138 A HN 0.246 nan 8.150 nan 0.000 0.448 139 V N -0.054 119.794 119.914 -0.111 0.000 2.407 139 V HA -0.249 3.870 4.120 -0.003 0.000 0.248 139 V C 2.538 178.461 176.094 -0.284 0.000 1.055 139 V CA 1.852 64.006 62.300 -0.243 0.000 1.049 139 V CB -0.784 30.834 31.823 -0.342 0.000 0.662 139 V HN 0.565 nan 8.190 nan 0.000 0.455 140 L N -0.309 120.809 121.223 -0.174 0.000 2.042 140 L HA -0.176 4.163 4.340 -0.003 0.000 0.210 140 L C 2.652 179.515 176.870 -0.012 0.000 1.076 140 L CA 1.732 56.512 54.840 -0.100 0.000 0.749 140 L CB -0.570 41.447 42.059 -0.069 0.000 0.893 140 L HN 0.292 nan 8.230 nan 0.000 0.432 141 S N -0.229 115.470 115.700 -0.001 0.000 2.368 141 S HA -0.160 4.308 4.470 -0.003 0.000 0.224 141 S C 1.814 176.448 174.600 0.056 0.000 1.029 141 S CA 1.096 59.316 58.200 0.033 0.000 0.988 141 S CB -0.279 62.939 63.200 0.031 0.000 0.838 141 S HN 0.214 nan 8.310 nan 0.000 0.462 142 L N 0.844 122.099 121.223 0.054 0.000 1.970 142 L HA -0.132 4.207 4.340 -0.003 0.000 0.212 142 L C 1.988 178.971 176.870 0.189 0.000 1.071 142 L CA 1.893 56.794 54.840 0.101 0.000 0.751 142 L CB -0.915 41.200 42.059 0.093 0.000 0.889 142 L HN 0.251 nan 8.230 nan 0.000 0.432 143 Y N -0.132 120.152 120.300 -0.028 0.000 2.298 143 Y HA -0.219 4.330 4.550 -0.002 0.000 0.287 143 Y C 2.496 178.377 175.900 -0.032 0.000 1.164 143 Y CA 0.835 58.911 58.100 -0.039 0.000 1.229 143 Y CB -1.257 37.172 38.460 -0.052 0.000 0.977 143 Y HN 0.361 nan 8.280 nan 0.000 0.538 144 A N -0.975 121.925 122.820 0.133 0.000 2.021 144 A HA -0.052 4.267 4.320 -0.003 0.000 0.216 144 A C 2.293 179.905 177.584 0.046 0.000 1.163 144 A CA 1.132 53.210 52.037 0.068 0.000 0.676 144 A CB -0.758 18.277 19.000 0.058 0.000 0.818 144 A HN 0.392 nan 8.150 nan 0.000 0.453 145 S N -1.011 114.721 115.700 0.053 0.000 2.607 145 S HA 0.340 4.808 4.470 -0.003 0.000 0.224 145 S C 1.197 175.810 174.600 0.022 0.000 0.969 145 S CA 0.865 59.088 58.200 0.038 0.000 0.927 145 S CB -0.690 62.537 63.200 0.045 0.000 0.772 145 S HN 1.945 nan 8.310 nan 0.000 0.533 146 G N 1.955 110.760 108.800 0.009 0.000 2.401 146 G HA2 -0.193 3.765 3.960 -0.003 0.000 0.283 146 G HA3 -0.193 3.765 3.960 -0.003 0.000 0.283 146 G C -0.247 174.632 174.900 -0.034 0.000 1.117 146 G CA -0.153 44.931 45.100 -0.027 0.000 1.051 146 G HN 1.029 nan 8.290 nan 0.000 0.510 147 R N -2.430 118.046 120.500 -0.039 0.000 2.739 147 R HA 0.671 5.009 4.340 -0.003 0.000 0.266 147 R C 0.457 176.748 176.300 -0.016 0.000 1.044 147 R CA -0.378 55.701 56.100 -0.036 0.000 0.885 147 R CB 0.170 30.475 30.300 0.008 0.000 1.260 147 R HN 0.522 nan 8.270 nan 0.000 0.477 148 T N -3.019 111.507 114.554 -0.045 0.000 3.010 148 T HA 0.179 4.527 4.350 -0.003 0.000 0.257 148 T C 0.228 174.956 174.700 0.047 0.000 1.020 148 T CA 0.128 62.253 62.100 0.041 0.000 0.938 148 T CB 0.449 69.252 68.868 -0.107 0.000 1.049 148 T HN 0.469 nan 8.240 nan 0.000 0.522 149 T N 1.048 115.609 114.554 0.011 0.000 2.861 149 T HA 0.728 5.077 4.350 -0.003 0.000 0.287 149 T C -0.194 174.541 174.700 0.059 0.000 1.003 149 T CA -0.111 62.008 62.100 0.031 0.000 0.977 149 T CB 1.600 70.473 68.868 0.008 0.000 0.996 149 T HN 0.715 nan 8.240 nan 0.000 0.448 150 G N 1.524 110.366 108.800 0.070 0.000 2.320 150 G HA2 0.415 4.374 3.960 -0.003 0.000 0.297 150 G HA3 0.415 4.374 3.960 -0.003 0.000 0.297 150 G C -2.099 172.824 174.900 0.038 0.000 1.344 150 G CA -0.823 44.310 45.100 0.054 0.000 0.851 150 G HN 0.812 nan 8.290 nan 0.000 0.567 151 I N 1.077 121.658 120.570 0.019 0.000 2.382 151 I HA 0.571 4.739 4.170 -0.003 0.000 0.286 151 I C -0.421 175.702 176.117 0.011 0.000 1.002 151 I CA -0.966 60.333 61.300 -0.001 0.000 1.135 151 I CB 1.312 39.288 38.000 -0.039 0.000 1.288 151 I HN 0.299 nan 8.210 nan 0.000 0.448 152 V N 8.138 128.059 119.914 0.011 0.000 2.498 152 V HA 0.167 4.285 4.120 -0.003 0.000 0.279 152 V C 0.007 176.111 176.094 0.017 0.000 1.048 152 V CA -0.483 61.827 62.300 0.017 0.000 0.967 152 V CB 1.508 33.339 31.823 0.013 0.000 0.988 152 V HN 0.534 nan 8.190 nan 0.000 0.473 153 L N 5.053 126.289 121.223 0.021 0.000 2.353 153 L HA 0.466 4.804 4.340 -0.003 0.000 0.269 153 L C -0.055 176.828 176.870 0.022 0.000 1.085 153 L CA 0.083 54.932 54.840 0.016 0.000 0.938 153 L CB 0.590 42.655 42.059 0.009 0.000 1.312 153 L HN 0.582 nan 8.230 nan 0.000 0.429 154 D N 2.355 122.778 120.400 0.038 0.000 2.325 154 D HA 0.163 4.802 4.640 -0.003 0.000 0.251 154 D C -0.919 175.406 176.300 0.041 0.000 1.196 154 D CA 0.334 54.362 54.000 0.046 0.000 0.866 154 D CB 1.230 42.068 40.800 0.063 0.000 1.101 154 D HN 0.398 nan 8.370 nan 0.000 0.476 155 S N 2.510 118.220 115.700 0.018 0.000 2.756 155 S HA 0.669 5.137 4.470 -0.003 0.000 0.303 155 S C 0.245 174.849 174.600 0.006 0.000 1.135 155 S CA -0.503 57.696 58.200 -0.002 0.000 1.066 155 S CB 0.913 64.100 63.200 -0.023 0.000 1.008 155 S HN 0.513 nan 8.310 nan 0.000 0.482 156 G N 2.914 111.718 108.800 0.007 0.000 3.345 156 G HA2 0.240 4.199 3.960 -0.003 0.000 0.202 156 G HA3 0.240 4.199 3.960 -0.003 0.000 0.202 156 G C 0.207 175.103 174.900 -0.007 0.000 1.740 156 G CA 0.161 45.263 45.100 0.004 0.000 0.806 156 G HN 0.617 nan 8.290 nan 0.000 0.718 157 D N -1.839 118.550 120.400 -0.018 0.000 2.463 157 D HA 0.180 4.819 4.640 -0.003 0.000 0.237 157 D C 2.030 178.293 176.300 -0.062 0.000 1.013 157 D CA 1.089 55.069 54.000 -0.034 0.000 0.910 157 D CB 0.317 41.096 40.800 -0.036 0.000 1.080 157 D HN 0.381 nan 8.370 nan 0.000 0.498 158 G N -0.306 108.451 108.800 -0.070 0.000 3.079 158 G HA2 0.347 4.305 3.960 -0.003 0.000 0.233 158 G HA3 0.347 4.305 3.960 -0.003 0.000 0.233 158 G C -0.387 174.565 174.900 0.087 0.000 1.062 158 G CA 0.085 45.152 45.100 -0.055 0.000 0.809 158 G HN 0.186 nan 8.290 nan 0.000 0.535 159 V N 0.246 120.176 119.914 0.026 0.000 3.012 159 V HA 0.722 4.841 4.120 -0.003 0.000 0.307 159 V C -1.404 174.626 176.094 -0.106 0.000 1.166 159 V CA -0.381 61.889 62.300 -0.049 0.000 0.974 159 V CB 2.458 34.264 31.823 -0.029 0.000 1.040 159 V HN -0.003 nan 8.190 nan 0.000 0.428 160 T N 4.616 119.041 114.554 -0.216 0.000 2.786 160 T HA 0.614 4.962 4.350 -0.003 0.000 0.283 160 T C -1.134 173.407 174.700 -0.266 0.000 0.992 160 T CA -0.111 61.886 62.100 -0.172 0.000 0.954 160 T CB 0.646 69.422 68.868 -0.152 0.000 0.934 160 T HN 0.795 nan 8.240 nan 0.000 0.440 161 H N 1.973 121.010 119.070 -0.055 0.000 2.524 161 H HA 0.464 5.017 4.556 -0.005 0.000 0.353 161 H C -0.042 175.253 175.328 -0.055 0.000 1.136 161 H CA -0.775 55.240 56.048 -0.054 0.000 1.193 161 H CB 1.075 30.814 29.762 -0.038 0.000 1.558 161 H HN 0.331 nan 8.280 nan 0.000 0.515 162 N N 2.107 120.849 118.700 0.071 0.000 2.444 162 N HA 0.244 4.982 4.740 -0.003 0.000 0.262 162 N C -1.339 174.177 175.510 0.008 0.000 0.974 162 N CA -0.276 52.783 53.050 0.015 0.000 0.933 162 N CB 1.941 40.410 38.487 -0.030 0.000 1.137 162 N HN 0.203 nan 8.380 nan 0.000 0.498 163 V N 4.729 124.641 119.914 -0.004 0.000 2.357 163 V HA 0.342 4.461 4.120 -0.003 0.000 0.281 163 V C -2.321 173.756 176.094 -0.028 0.000 1.015 163 V CA -1.705 60.580 62.300 -0.025 0.000 0.827 163 V CB 1.785 33.590 31.823 -0.029 0.000 1.018 163 V HN 0.448 nan 8.190 nan 0.000 0.432 164 P HA 0.476 nan 4.420 nan 0.000 0.279 164 P C -0.676 176.635 177.300 0.018 0.000 1.239 164 P CA -0.054 63.030 63.100 -0.027 0.000 0.789 164 P CB 0.920 32.579 31.700 -0.068 0.000 0.933 165 I N 2.966 123.573 120.570 0.061 0.000 2.533 165 I HA 0.334 4.503 4.170 -0.003 0.000 0.290 165 I C -1.023 175.206 176.117 0.186 0.000 1.056 165 I CA -0.924 60.438 61.300 0.103 0.000 1.057 165 I CB 1.915 39.947 38.000 0.053 0.000 1.240 165 I HN 0.312 nan 8.210 nan 0.000 0.423 166 Y N 5.614 125.978 120.300 0.107 0.000 2.338 166 Y HA 0.328 4.877 4.550 -0.002 0.000 0.328 166 Y C 0.479 176.490 175.900 0.185 0.000 0.965 166 Y CA -0.698 57.479 58.100 0.128 0.000 1.208 166 Y CB 1.016 39.551 38.460 0.124 0.000 1.132 166 Y HN 0.731 nan 8.280 nan 0.000 0.469 167 E N 4.434 124.416 120.200 -0.364 0.000 2.416 167 E HA -0.218 4.131 4.350 -0.003 0.000 0.249 167 E C 0.947 177.439 176.600 -0.180 0.000 1.124 167 E CA 1.300 57.495 56.400 -0.342 0.000 0.732 167 E CB -1.251 28.099 29.700 -0.582 0.000 1.286 167 E HN 1.353 nan 8.360 nan 0.000 0.394 168 G N -1.443 107.322 108.800 -0.058 0.000 2.176 168 G HA2 -0.338 3.621 3.960 -0.003 0.000 0.253 168 G HA3 -0.338 3.621 3.960 -0.003 0.000 0.253 168 G C -0.376 174.321 174.900 -0.337 0.000 0.979 168 G CA 0.328 45.324 45.100 -0.173 0.000 0.641 168 G HN 0.309 nan 8.290 nan 0.000 0.530 169 Y N 1.101 121.453 120.300 0.088 0.000 2.328 169 Y HA 0.703 5.252 4.550 -0.003 0.000 0.333 169 Y C 0.659 176.601 175.900 0.071 0.000 0.958 169 Y CA -0.815 57.339 58.100 0.089 0.000 1.167 169 Y CB 1.562 40.100 38.460 0.130 0.000 1.151 169 Y HN 0.478 nan 8.280 nan 0.000 0.470 170 A N 3.588 126.503 122.820 0.158 0.000 2.477 170 A HA 0.382 4.700 4.320 -0.003 0.000 0.246 170 A C -0.530 177.099 177.584 0.074 0.000 1.078 170 A CA -0.328 51.755 52.037 0.077 0.000 0.770 170 A CB -0.009 18.999 19.000 0.013 0.000 1.011 170 A HN 0.697 nan 8.150 nan 0.000 0.494 171 L N 5.904 127.147 121.223 0.034 0.000 2.328 171 L HA 0.266 4.604 4.340 -0.003 0.000 0.280 171 L C -1.135 175.700 176.870 -0.059 0.000 1.111 171 L CA -1.070 53.771 54.840 0.002 0.000 0.909 171 L CB 0.825 42.853 42.059 -0.052 0.000 1.277 171 L HN 0.554 nan 8.230 nan 0.000 0.433 172 P HA -0.246 nan 4.420 nan 0.000 0.217 172 P C 1.360 178.648 177.300 -0.019 0.000 1.148 172 P CA 1.554 64.644 63.100 -0.018 0.000 0.828 172 P CB -0.118 31.584 31.700 0.003 0.000 0.783 173 H N -0.093 118.963 119.070 -0.024 0.000 2.491 173 H HA 0.140 4.690 4.556 -0.011 0.000 0.290 173 H C 1.259 176.568 175.328 -0.030 0.000 1.050 173 H CA 1.350 57.381 56.048 -0.027 0.000 1.309 173 H CB -0.371 29.371 29.762 -0.033 0.000 1.392 173 H HN 0.069 nan 8.280 nan 0.000 0.554 174 A N 1.291 123.671 122.820 -0.733 0.000 2.308 174 A HA 0.283 4.601 4.320 -0.003 0.000 0.217 174 A C 0.977 178.424 177.584 -0.229 0.000 1.216 174 A CA -0.498 51.222 52.037 -0.528 0.000 0.864 174 A CB -0.193 18.444 19.000 -0.604 0.000 0.902 174 A HN 0.278 nan 8.150 nan 0.000 0.499 175 I N 2.338 122.819 120.570 -0.149 0.000 2.436 175 I HA 0.094 4.262 4.170 -0.003 0.000 0.289 175 I C -0.181 175.925 176.117 -0.019 0.000 1.083 175 I CA 0.070 61.334 61.300 -0.060 0.000 1.372 175 I CB 0.751 38.730 38.000 -0.034 0.000 1.408 175 I HN 0.218 nan 8.210 nan 0.000 0.516 176 M N 7.040 126.633 119.600 -0.012 0.000 2.264 176 M HA 0.402 4.881 4.480 -0.003 0.000 0.352 176 M C -0.177 176.124 176.300 0.002 0.000 1.173 176 M CA -0.265 55.022 55.300 -0.022 0.000 1.075 176 M CB 1.342 33.907 32.600 -0.058 0.000 1.621 176 M HN 0.504 nan 8.290 nan 0.000 0.457 177 R N 2.632 123.090 120.500 -0.070 0.000 2.445 177 R HA 0.675 5.013 4.340 -0.003 0.000 0.308 177 R C -1.857 174.280 176.300 -0.270 0.000 0.961 177 R CA -0.718 55.230 56.100 -0.255 0.000 0.862 177 R CB 1.294 31.487 30.300 -0.178 0.000 1.144 177 R HN 0.582 nan 8.270 nan 0.000 0.447 178 L N 4.408 125.427 121.223 -0.339 0.000 2.372 178 L HA 0.359 4.697 4.340 -0.003 0.000 0.273 178 L C -1.186 175.512 176.870 -0.286 0.000 0.989 178 L CA -0.257 54.425 54.840 -0.263 0.000 0.841 178 L CB 1.880 43.813 42.059 -0.210 0.000 1.225 178 L HN 0.638 nan 8.230 nan 0.000 0.414 179 D N 6.480 126.700 120.400 -0.299 0.000 2.600 179 D HA 0.295 4.933 4.640 -0.003 0.000 0.226 179 D C -0.774 175.425 176.300 -0.169 0.000 1.119 179 D CA 0.337 54.142 54.000 -0.325 0.000 1.051 179 D CB 0.338 40.852 40.800 -0.476 0.000 1.106 179 D HN 0.364 nan 8.370 nan 0.000 0.491 180 L N 0.191 121.331 121.223 -0.138 0.000 2.751 180 L HA 0.610 4.949 4.340 -0.003 0.000 0.261 180 L C -1.810 175.002 176.870 -0.097 0.000 0.927 180 L CA -0.491 54.288 54.840 -0.103 0.000 0.968 180 L CB 1.362 43.345 42.059 -0.127 0.000 1.432 180 L HN 0.126 nan 8.230 nan 0.000 0.439 181 A N 3.157 125.940 122.820 -0.061 0.000 3.201 181 A HA 0.759 5.077 4.320 -0.003 0.000 0.303 181 A C 0.935 178.513 177.584 -0.010 0.000 1.173 181 A CA -0.038 51.973 52.037 -0.043 0.000 0.621 181 A CB -0.299 18.679 19.000 -0.036 0.000 1.468 181 A HN 1.494 nan 8.150 nan 0.000 0.632 182 G N 0.573 109.381 108.800 0.014 0.000 2.574 182 G HA2 -0.337 3.621 3.960 -0.003 0.000 0.220 182 G HA3 -0.337 3.621 3.960 -0.003 0.000 0.220 182 G C 1.502 176.419 174.900 0.029 0.000 1.173 182 G CA 1.880 47.003 45.100 0.039 0.000 0.772 182 G HN 1.020 nan 8.290 nan 0.000 0.585 183 R N 0.559 121.062 120.500 0.004 0.000 2.120 183 R HA -0.062 4.277 4.340 -0.003 0.000 0.234 183 R C 1.626 177.941 176.300 0.024 0.000 1.123 183 R CA 1.855 57.961 56.100 0.011 0.000 0.975 183 R CB -0.795 29.495 30.300 -0.017 0.000 0.866 183 R HN 0.284 nan 8.270 nan 0.000 0.446 184 D N 0.966 121.374 120.400 0.015 0.000 2.178 184 D HA -0.094 4.544 4.640 -0.003 0.000 0.202 184 D C 2.011 178.347 176.300 0.060 0.000 0.974 184 D CA 0.853 54.871 54.000 0.029 0.000 0.841 184 D CB 0.052 40.850 40.800 -0.003 0.000 0.953 184 D HN 0.176 nan 8.370 nan 0.000 0.478 185 L N 0.959 122.212 121.223 0.051 0.000 2.072 185 L HA -0.074 4.265 4.340 -0.003 0.000 0.205 185 L C 2.564 179.501 176.870 0.111 0.000 1.079 185 L CA 1.407 56.296 54.840 0.082 0.000 0.752 185 L CB -1.056 41.053 42.059 0.083 0.000 0.906 185 L HN -0.047 nan 8.230 nan 0.000 0.436 186 T N -0.634 113.964 114.554 0.074 0.000 2.720 186 T HA -0.185 4.164 4.350 -0.003 0.000 0.268 186 T C 1.390 176.115 174.700 0.041 0.000 1.037 186 T CA 1.664 63.788 62.100 0.040 0.000 1.144 186 T CB -0.260 68.620 68.868 0.020 0.000 0.864 186 T HN 0.293 nan 8.240 nan 0.000 0.444 187 D N -0.218 120.223 120.400 0.069 0.000 2.183 187 D HA -0.027 4.612 4.640 -0.003 0.000 0.203 187 D C 1.584 177.942 176.300 0.097 0.000 0.969 187 D CA 0.678 54.721 54.000 0.072 0.000 0.842 187 D CB -0.341 40.505 40.800 0.076 0.000 0.957 187 D HN 0.484 nan 8.370 nan 0.000 0.484 188 Y N 0.723 121.030 120.300 0.012 0.000 2.286 188 Y HA -0.055 4.494 4.550 -0.001 0.000 0.293 188 Y C 2.018 177.923 175.900 0.008 0.000 1.124 188 Y CA 0.643 58.755 58.100 0.019 0.000 1.178 188 Y CB -0.135 38.345 38.460 0.033 0.000 1.010 188 Y HN -0.109 nan 8.280 nan 0.000 0.536 189 L N 0.174 121.444 121.223 0.078 0.000 2.017 189 L HA -0.240 4.098 4.340 -0.003 0.000 0.208 189 L C 2.322 179.116 176.870 -0.127 0.000 1.073 189 L CA 1.924 56.739 54.840 -0.042 0.000 0.745 189 L CB -0.679 41.364 42.059 -0.027 0.000 0.894 189 L HN 0.320 nan 8.230 nan 0.000 0.432 190 M N -0.805 118.736 119.600 -0.098 0.000 2.082 190 M HA -0.299 4.180 4.480 -0.003 0.000 0.258 190 M C 2.341 178.644 176.300 0.006 0.000 1.069 190 M CA 2.190 57.456 55.300 -0.056 0.000 1.102 190 M CB -0.441 32.164 32.600 0.008 0.000 1.336 190 M HN 0.247 nan 8.290 nan 0.000 0.404 191 K N 1.288 121.647 120.400 -0.068 0.000 1.978 191 K HA -0.206 4.113 4.320 -0.003 0.000 0.214 191 K C 1.754 178.269 176.600 -0.142 0.000 1.049 191 K CA 2.130 58.359 56.287 -0.098 0.000 0.939 191 K CB -0.473 31.935 32.500 -0.153 0.000 0.721 191 K HN 0.528 nan 8.250 nan 0.000 0.441 192 I N -1.085 119.298 120.570 -0.312 0.000 2.614 192 I HA -0.149 4.020 4.170 -0.003 0.000 0.258 192 I C 2.003 178.062 176.117 -0.097 0.000 1.189 192 I CA 0.906 62.044 61.300 -0.270 0.000 1.462 192 I CB -0.204 37.535 38.000 -0.435 0.000 1.092 192 I HN 0.117 nan 8.210 nan 0.000 0.442 193 L N 0.937 122.155 121.223 -0.009 0.000 2.093 193 L HA -0.115 4.223 4.340 -0.003 0.000 0.208 193 L C 2.632 179.677 176.870 0.292 0.000 1.085 193 L CA 1.689 56.647 54.840 0.196 0.000 0.755 193 L CB -0.609 41.585 42.059 0.225 0.000 0.904 193 L HN 0.313 nan 8.230 nan 0.000 0.435 194 T N -1.030 113.664 114.554 0.233 0.000 2.857 194 T HA -0.150 4.198 4.350 -0.003 0.000 0.266 194 T C 1.629 176.339 174.700 0.016 0.000 1.048 194 T CA 0.996 63.184 62.100 0.148 0.000 1.139 194 T CB -0.094 68.847 68.868 0.122 0.000 0.874 194 T HN 0.379 nan 8.240 nan 0.000 0.455 195 E N 0.810 120.998 120.200 -0.021 0.000 2.204 195 E HA -0.067 4.282 4.350 -0.003 0.000 0.195 195 E C 2.266 178.809 176.600 -0.095 0.000 0.990 195 E CA 0.463 56.825 56.400 -0.063 0.000 0.821 195 E CB -0.086 29.565 29.700 -0.082 0.000 0.750 195 E HN 0.284 nan 8.360 nan 0.000 0.477 196 R N -0.287 120.146 120.500 -0.112 0.000 2.328 196 R HA -0.088 4.250 4.340 -0.003 0.000 0.207 196 R C 0.950 177.038 176.300 -0.353 0.000 1.056 196 R CA 0.905 56.883 56.100 -0.204 0.000 1.016 196 R CB 0.110 30.299 30.300 -0.185 0.000 0.872 196 R HN 0.319 nan 8.270 nan 0.000 0.471 197 G N -1.530 107.103 108.800 -0.278 0.000 2.211 197 G HA2 -0.235 3.724 3.960 -0.003 0.000 0.201 197 G HA3 -0.235 3.724 3.960 -0.003 0.000 0.201 197 G C -0.257 174.504 174.900 -0.233 0.000 0.997 197 G CA -0.165 44.780 45.100 -0.259 0.000 0.652 197 G HN 0.193 nan 8.290 nan 0.000 0.500 198 Y N 0.883 121.168 120.300 -0.026 0.000 2.286 198 Y HA 0.742 5.290 4.550 -0.003 0.000 0.347 198 Y C 1.063 176.837 175.900 -0.210 0.000 1.351 198 Y CA -0.636 57.391 58.100 -0.121 0.000 1.640 198 Y CB 0.685 39.105 38.460 -0.067 0.000 1.560 198 Y HN 0.105 nan 8.280 nan 0.000 0.574 199 S N 0.345 115.875 115.700 -0.283 0.000 2.733 199 S HA 0.632 5.100 4.470 -0.003 0.000 0.294 199 S C -1.887 172.316 174.600 -0.661 0.000 1.149 199 S CA -0.535 57.480 58.200 -0.308 0.000 1.034 199 S CB -0.460 62.637 63.200 -0.172 0.000 1.015 199 S HN 0.378 nan 8.310 nan 0.000 0.486 200 F N 3.709 123.689 119.950 0.051 0.000 2.500 200 F HA 0.399 4.925 4.527 -0.002 0.000 0.349 200 F C 0.707 176.520 175.800 0.021 0.000 1.127 200 F CA -0.786 57.233 58.000 0.031 0.000 0.998 200 F CB 1.697 40.713 39.000 0.026 0.000 1.237 200 F HN 0.398 nan 8.300 nan 0.000 0.439 201 V N 0.898 120.896 119.914 0.140 0.000 3.085 201 V HA 0.367 4.485 4.120 -0.003 0.000 0.245 201 V C 0.132 176.280 176.094 0.089 0.000 1.114 201 V CA 1.113 63.469 62.300 0.093 0.000 1.108 201 V CB 0.837 32.689 31.823 0.049 0.000 0.798 201 V HN 0.694 nan 8.190 nan 0.000 0.471 202 T N -0.517 114.094 114.554 0.094 0.000 3.193 202 T HA 0.332 4.681 4.350 -0.003 0.000 0.332 202 T C 0.755 175.497 174.700 0.071 0.000 1.208 202 T CA 0.338 62.478 62.100 0.068 0.000 1.080 202 T CB 1.560 70.463 68.868 0.059 0.000 1.180 202 T HN 0.572 nan 8.240 nan 0.000 0.469 203 T N 1.456 116.039 114.554 0.049 0.000 2.915 203 T HA 0.007 4.356 4.350 -0.003 0.000 0.269 203 T C 2.210 176.937 174.700 0.045 0.000 1.071 203 T CA 1.254 63.380 62.100 0.042 0.000 1.132 203 T CB -0.321 68.561 68.868 0.024 0.000 0.878 203 T HN 0.623 nan 8.240 nan 0.000 0.479 204 A N 1.867 124.715 122.820 0.046 0.000 1.933 204 A HA -0.091 4.228 4.320 -0.003 0.000 0.218 204 A C 2.286 179.919 177.584 0.083 0.000 1.175 204 A CA 1.669 53.737 52.037 0.052 0.000 0.628 204 A CB -0.634 18.392 19.000 0.043 0.000 0.814 204 A HN 0.681 nan 8.150 nan 0.000 0.444 205 E N -1.035 119.236 120.200 0.117 0.000 2.112 205 E HA -0.114 4.235 4.350 -0.003 0.000 0.190 205 E C 2.232 178.916 176.600 0.140 0.000 0.979 205 E CA 0.736 57.261 56.400 0.208 0.000 0.814 205 E CB -0.129 29.760 29.700 0.315 0.000 0.762 205 E HN 0.615 nan 8.360 nan 0.000 0.460 206 R N 1.418 121.973 120.500 0.091 0.000 2.103 206 R HA -0.254 4.085 4.340 -0.003 0.000 0.242 206 R C 2.135 178.442 176.300 0.012 0.000 1.142 206 R CA 1.910 58.032 56.100 0.037 0.000 0.960 206 R CB -0.038 30.288 30.300 0.044 0.000 0.858 206 R HN 0.046 nan 8.270 nan 0.000 0.439 207 E N 0.492 120.711 120.200 0.032 0.000 2.058 207 E HA -0.197 4.152 4.350 -0.003 0.000 0.194 207 E C 1.871 178.481 176.600 0.016 0.000 0.997 207 E CA 2.028 58.443 56.400 0.026 0.000 0.801 207 E CB -0.187 29.536 29.700 0.037 0.000 0.746 207 E HN 0.476 nan 8.360 nan 0.000 0.450 208 I N -0.076 120.519 120.570 0.041 0.000 2.208 208 I HA -0.270 3.899 4.170 -0.003 0.000 0.245 208 I C 2.216 178.271 176.117 -0.103 0.000 1.097 208 I CA 0.857 62.189 61.300 0.054 0.000 1.363 208 I CB -0.287 37.810 38.000 0.161 0.000 1.051 208 I HN 0.081 nan 8.210 nan 0.000 0.413 209 V N 0.748 120.540 119.914 -0.204 0.000 2.515 209 V HA -0.252 3.867 4.120 -0.003 0.000 0.250 209 V C 2.607 178.576 176.094 -0.208 0.000 1.058 209 V CA 1.715 63.811 62.300 -0.340 0.000 1.064 209 V CB -0.869 30.720 31.823 -0.390 0.000 0.675 209 V HN 0.418 nan 8.190 nan 0.000 0.461 210 R N 0.288 120.721 120.500 -0.112 0.000 2.096 210 R HA -0.242 4.096 4.340 -0.003 0.000 0.235 210 R C 2.085 178.337 176.300 -0.080 0.000 1.127 210 R CA 2.287 58.347 56.100 -0.067 0.000 0.968 210 R CB -0.320 29.964 30.300 -0.026 0.000 0.861 210 R HN 0.638 nan 8.270 nan 0.000 0.440 211 D N -0.154 120.198 120.400 -0.081 0.000 2.123 211 D HA -0.093 4.546 4.640 -0.003 0.000 0.200 211 D C 1.917 178.111 176.300 -0.178 0.000 0.976 211 D CA 1.161 55.124 54.000 -0.061 0.000 0.831 211 D CB 0.058 40.885 40.800 0.046 0.000 0.974 211 D HN 0.240 nan 8.370 nan 0.000 0.469 212 I N 0.683 121.005 120.570 -0.414 0.000 2.068 212 I HA -0.339 3.829 4.170 -0.003 0.000 0.238 212 I C 2.552 178.520 176.117 -0.248 0.000 1.046 212 I CA 1.566 62.509 61.300 -0.595 0.000 1.306 212 I CB -0.502 37.083 38.000 -0.692 0.000 1.023 212 I HN 0.107 nan 8.210 nan 0.000 0.399 213 K N 1.134 121.435 120.400 -0.165 0.000 2.107 213 K HA -0.270 4.048 4.320 -0.003 0.000 0.211 213 K C 1.823 178.412 176.600 -0.018 0.000 1.049 213 K CA 2.143 58.415 56.287 -0.026 0.000 0.927 213 K CB -0.171 32.335 32.500 0.010 0.000 0.714 213 K HN 0.409 nan 8.250 nan 0.000 0.452 214 E N -0.567 119.585 120.200 -0.080 0.000 2.427 214 E HA -0.058 4.290 4.350 -0.003 0.000 0.196 214 E C 1.443 177.997 176.600 -0.077 0.000 1.028 214 E CA 0.578 56.907 56.400 -0.118 0.000 0.864 214 E CB 0.349 29.987 29.700 -0.103 0.000 0.813 214 E HN 0.324 nan 8.360 nan 0.000 0.514 215 K N -0.666 119.714 120.400 -0.034 0.000 2.436 215 K HA 0.098 4.417 4.320 -0.003 0.000 0.198 215 K C 1.215 177.845 176.600 0.050 0.000 1.174 215 K CA 0.016 56.309 56.287 0.011 0.000 0.951 215 K CB 0.645 33.172 32.500 0.044 0.000 1.040 215 K HN -0.056 nan 8.250 nan 0.000 0.536 216 L N 0.675 121.933 121.223 0.057 0.000 2.467 216 L HA 0.162 4.500 4.340 -0.003 0.000 0.213 216 L C 0.724 177.734 176.870 0.232 0.000 1.053 216 L CA 0.450 55.361 54.840 0.119 0.000 0.847 216 L CB -0.050 42.057 42.059 0.080 0.000 1.075 216 L HN 0.049 nan 8.230 nan 0.000 0.479 217 C N 0.656 120.096 119.300 0.233 0.000 2.702 217 C HA 0.229 4.688 4.460 -0.003 0.000 0.411 217 C C 0.207 175.506 174.990 0.514 0.000 1.286 217 C CA -0.174 59.056 59.018 0.353 0.000 1.979 217 C CB -1.355 26.636 27.740 0.418 0.000 2.728 217 C HN 0.489 nan 8.230 nan 0.000 0.652 218 Y N -1.222 119.247 120.300 0.282 0.000 2.638 218 Y HA 0.678 5.227 4.550 -0.002 0.000 0.335 218 Y C -1.141 174.877 175.900 0.197 0.000 1.155 218 Y CA -1.378 56.873 58.100 0.251 0.000 1.046 218 Y CB 0.514 39.084 38.460 0.184 0.000 1.303 218 Y HN 0.274 nan 8.280 nan 0.000 0.460 219 V N 2.574 122.603 119.914 0.193 0.000 2.407 219 V HA 0.708 4.827 4.120 -0.003 0.000 0.278 219 V C 0.452 176.570 176.094 0.039 0.000 1.037 219 V CA -0.380 61.941 62.300 0.034 0.000 0.900 219 V CB 0.768 32.629 31.823 0.063 0.000 0.983 219 V HN 0.996 nan 8.190 nan 0.000 0.459 220 A N 4.080 126.855 122.820 -0.075 0.000 2.440 220 A HA 0.419 4.738 4.320 -0.003 0.000 0.251 220 A C 0.920 178.449 177.584 -0.091 0.000 1.089 220 A CA -0.286 51.696 52.037 -0.092 0.000 0.779 220 A CB 0.322 19.214 19.000 -0.180 0.000 1.022 220 A HN 0.841 nan 8.150 nan 0.000 0.492 221 L N 1.079 122.265 121.223 -0.062 0.000 2.056 221 L HA 0.038 4.376 4.340 -0.003 0.000 0.207 221 L C 0.377 177.181 176.870 -0.110 0.000 1.078 221 L CA 2.023 56.809 54.840 -0.090 0.000 0.749 221 L CB -0.293 41.735 42.059 -0.053 0.000 0.901 221 L HN 0.747 nan 8.230 nan 0.000 0.433 222 D N -1.851 118.497 120.400 -0.087 0.000 2.620 222 D HA 0.045 4.684 4.640 -0.003 0.000 0.252 222 D C 0.350 176.627 176.300 -0.037 0.000 1.207 222 D CA -0.426 53.537 54.000 -0.062 0.000 0.884 222 D CB 1.302 42.064 40.800 -0.063 0.000 1.262 222 D HN 0.027 nan 8.370 nan 0.000 0.552 223 F N 3.923 123.788 119.950 -0.141 0.000 2.128 223 F HA -0.040 4.487 4.527 -0.001 0.000 0.295 223 F C 1.890 177.672 175.800 -0.031 0.000 1.100 223 F CA 1.348 59.293 58.000 -0.092 0.000 1.260 223 F CB 0.357 39.341 39.000 -0.026 0.000 1.009 223 F HN 0.368 nan 8.300 nan 0.000 0.476 224 E N 0.252 120.384 120.200 -0.112 0.000 2.107 224 E HA -0.168 4.181 4.350 -0.003 0.000 0.191 224 E C 1.873 178.380 176.600 -0.155 0.000 0.982 224 E CA 0.868 57.160 56.400 -0.179 0.000 0.809 224 E CB -0.668 29.010 29.700 -0.036 0.000 0.756 224 E HN 0.403 nan 8.360 nan 0.000 0.459 225 N N 1.404 120.034 118.700 -0.116 0.000 2.061 225 N HA -0.203 4.535 4.740 -0.003 0.000 0.193 225 N C 1.821 177.238 175.510 -0.156 0.000 1.030 225 N CA 1.409 54.393 53.050 -0.110 0.000 0.856 225 N CB -0.313 38.118 38.487 -0.092 0.000 1.023 225 N HN 0.178 nan 8.380 nan 0.000 0.424 226 E N -0.241 119.801 120.200 -0.262 0.000 2.072 226 E HA 0.036 4.384 4.350 -0.003 0.000 0.190 226 E C 1.904 178.358 176.600 -0.243 0.000 0.982 226 E CA 0.712 56.859 56.400 -0.421 0.000 0.803 226 E CB -0.024 29.133 29.700 -0.905 0.000 0.755 226 E HN 0.188 nan 8.360 nan 0.000 0.453 227 M N -0.069 119.411 119.600 -0.201 0.000 2.108 227 M HA -0.132 4.347 4.480 -0.003 0.000 0.261 227 M C 2.314 178.599 176.300 -0.026 0.000 1.066 227 M CA 1.668 56.943 55.300 -0.042 0.000 1.107 227 M CB -1.065 31.376 32.600 -0.265 0.000 1.356 227 M HN 0.237 nan 8.290 nan 0.000 0.406 228 A N -0.374 122.404 122.820 -0.070 0.000 1.898 228 A HA -0.118 4.201 4.320 -0.003 0.000 0.216 228 A C 2.160 179.733 177.584 -0.017 0.000 1.181 228 A CA 2.073 54.086 52.037 -0.040 0.000 0.620 228 A CB -1.126 17.845 19.000 -0.048 0.000 0.819 228 A HN 0.497 nan 8.150 nan 0.000 0.442 229 T N -0.200 114.338 114.554 -0.028 0.000 3.098 229 T HA 0.172 4.520 4.350 -0.003 0.000 0.266 229 T C 1.693 176.418 174.700 0.042 0.000 1.145 229 T CA 1.171 63.267 62.100 -0.007 0.000 1.092 229 T CB -0.115 68.732 68.868 -0.034 0.000 0.908 229 T HN 0.582 nan 8.240 nan 0.000 0.526 230 A N 0.571 123.438 122.820 0.079 0.000 1.984 230 A HA 0.679 4.998 4.320 -0.003 0.000 0.203 230 A C 2.483 180.111 177.584 0.073 0.000 1.292 230 A CA 0.732 52.844 52.037 0.125 0.000 0.782 230 A CB -0.767 18.382 19.000 0.249 0.000 0.924 230 A HN 0.395 nan 8.150 nan 0.000 0.475 231 A N 0.691 123.539 122.820 0.046 0.000 1.908 231 A HA -0.087 4.232 4.320 -0.003 0.000 0.218 231 A C 2.153 179.747 177.584 0.017 0.000 1.181 231 A CA 2.242 54.291 52.037 0.020 0.000 0.627 231 A CB -0.732 18.270 19.000 0.003 0.000 0.818 231 A HN 1.099 nan 8.150 nan 0.000 0.445 232 S N -0.873 114.836 115.700 0.016 0.000 2.583 232 S HA 0.437 4.905 4.470 -0.003 0.000 0.239 232 S C 0.105 174.715 174.600 0.017 0.000 0.966 232 S CA 0.395 58.602 58.200 0.011 0.000 0.973 232 S CB -0.699 62.503 63.200 0.004 0.000 0.794 232 S HN 1.113 nan 8.310 nan 0.000 0.463 233 S N 0.045 115.761 115.700 0.027 0.000 2.558 233 S HA 0.428 4.897 4.470 -0.003 0.000 0.277 233 S C -0.404 174.223 174.600 0.045 0.000 1.143 233 S CA -0.501 57.718 58.200 0.031 0.000 0.865 233 S CB 0.839 64.055 63.200 0.028 0.000 1.102 233 S HN 0.446 nan 8.310 nan 0.000 0.454 234 S N 0.137 115.863 115.700 0.043 0.000 2.596 234 S HA 0.283 4.752 4.470 -0.003 0.000 0.248 234 S C 1.080 175.714 174.600 0.058 0.000 1.162 234 S CA 0.089 58.321 58.200 0.054 0.000 1.185 234 S CB 0.206 63.433 63.200 0.046 0.000 0.833 234 S HN 0.832 nan 8.310 nan 0.000 0.472 235 S N 1.865 117.601 115.700 0.061 0.000 2.371 235 S HA 0.022 4.490 4.470 -0.003 0.000 0.221 235 S C 1.093 175.734 174.600 0.068 0.000 1.036 235 S CA 0.431 58.663 58.200 0.053 0.000 0.965 235 S CB -0.394 62.832 63.200 0.043 0.000 0.845 235 S HN 0.665 nan 8.310 nan 0.000 0.475 236 L N 1.387 122.673 121.223 0.105 0.000 3.073 236 L HA 0.616 4.955 4.340 -0.003 0.000 0.242 236 L C -0.651 176.322 176.870 0.171 0.000 1.317 236 L CA -0.280 54.644 54.840 0.141 0.000 1.081 236 L CB -0.014 42.171 42.059 0.210 0.000 1.456 236 L HN 0.038 nan 8.230 nan 0.000 0.525 237 E N 1.045 121.321 120.200 0.125 0.000 2.073 237 E HA 0.386 4.734 4.350 -0.003 0.000 0.269 237 E C -0.610 176.056 176.600 0.110 0.000 0.917 237 E CA -0.772 55.703 56.400 0.125 0.000 0.757 237 E CB 1.340 31.103 29.700 0.105 0.000 1.111 237 E HN 0.109 nan 8.360 nan 0.000 0.410 238 K N 1.245 121.720 120.400 0.125 0.000 2.174 238 K HA 0.285 4.604 4.320 -0.003 0.000 0.275 238 K C -0.363 176.312 176.600 0.125 0.000 1.015 238 K CA -0.265 56.091 56.287 0.114 0.000 0.933 238 K CB 1.244 33.817 32.500 0.122 0.000 1.025 238 K HN 0.215 nan 8.250 nan 0.000 0.463 239 S N 1.926 117.693 115.700 0.112 0.000 2.525 239 S HA 0.269 4.738 4.470 -0.003 0.000 0.278 239 S C -1.120 173.572 174.600 0.154 0.000 1.234 239 S CA -0.574 57.695 58.200 0.115 0.000 1.058 239 S CB 0.276 63.518 63.200 0.071 0.000 0.983 239 S HN 0.475 nan 8.310 nan 0.000 0.495 240 Y N 2.325 122.633 120.300 0.014 0.000 2.328 240 Y HA 0.372 4.921 4.550 -0.002 0.000 0.337 240 Y C 0.017 175.912 175.900 -0.008 0.000 0.966 240 Y CA -0.939 57.162 58.100 0.001 0.000 1.136 240 Y CB 0.809 39.264 38.460 -0.008 0.000 1.170 240 Y HN 0.630 nan 8.280 nan 0.000 0.470 241 E N 6.274 126.116 120.200 -0.596 0.000 2.081 241 E HA 0.165 4.513 4.350 -0.003 0.000 0.270 241 E C -1.036 175.147 176.600 -0.695 0.000 1.180 241 E CA 0.073 56.174 56.400 -0.498 0.000 0.926 241 E CB 0.035 29.534 29.700 -0.336 0.000 1.035 241 E HN 0.737 nan 8.360 nan 0.000 0.418 242 L N 6.636 127.653 121.223 -0.343 0.000 2.483 242 L HA 0.120 4.459 4.340 -0.003 0.000 0.275 242 L C -1.101 175.687 176.870 -0.136 0.000 1.220 242 L CA -1.161 53.581 54.840 -0.163 0.000 0.833 242 L CB 0.461 42.504 42.059 -0.028 0.000 1.102 242 L HN 0.649 nan 8.230 nan 0.000 0.490 243 P HA -0.082 nan 4.420 nan 0.000 0.241 243 P C 0.165 177.444 177.300 -0.035 0.000 1.191 243 P CA 0.716 63.788 63.100 -0.047 0.000 0.771 243 P CB 0.132 31.832 31.700 0.000 0.000 0.929 244 D N -0.918 119.465 120.400 -0.030 0.000 2.323 244 D HA 0.130 4.768 4.640 -0.003 0.000 0.218 244 D C 1.700 177.980 176.300 -0.033 0.000 0.973 244 D CA 1.341 55.326 54.000 -0.024 0.000 0.890 244 D CB -0.720 40.071 40.800 -0.015 0.000 1.011 244 D HN 0.225 nan 8.370 nan 0.000 0.499 245 G N -0.761 108.013 108.800 -0.043 0.000 3.509 245 G HA2 -0.162 3.796 3.960 -0.003 0.000 0.220 245 G HA3 -0.162 3.796 3.960 -0.003 0.000 0.220 245 G C 0.018 174.891 174.900 -0.044 0.000 0.951 245 G CA -0.170 44.903 45.100 -0.045 0.000 0.844 245 G HN 0.355 nan 8.290 nan 0.000 0.568 246 Q N 0.616 120.393 119.800 -0.039 0.000 2.428 246 Q HA 0.460 4.799 4.340 -0.003 0.000 0.276 246 Q C -0.660 175.311 176.000 -0.048 0.000 1.059 246 Q CA 0.456 56.239 55.803 -0.033 0.000 0.923 246 Q CB 0.986 29.706 28.738 -0.029 0.000 1.283 246 Q HN 0.154 nan 8.270 nan 0.000 0.447 247 V N 5.033 124.928 119.914 -0.031 0.000 2.525 247 V HA 0.335 4.454 4.120 -0.003 0.000 0.299 247 V C -0.806 175.287 176.094 -0.003 0.000 1.034 247 V CA -0.708 61.576 62.300 -0.026 0.000 0.863 247 V CB 1.351 33.164 31.823 -0.016 0.000 0.999 247 V HN 0.668 nan 8.190 nan 0.000 0.423 248 I N 2.258 122.815 120.570 -0.020 0.000 2.863 248 I HA 0.885 5.053 4.170 -0.003 0.000 0.311 248 I C 0.341 176.507 176.117 0.082 0.000 1.026 248 I CA -0.843 60.423 61.300 -0.056 0.000 1.077 248 I CB 1.870 39.527 38.000 -0.572 0.000 1.262 248 I HN 0.637 nan 8.210 nan 0.000 0.461 249 T N 1.924 116.608 114.554 0.218 0.000 2.779 249 T HA 0.736 5.085 4.350 -0.003 0.000 0.280 249 T C -0.686 174.165 174.700 0.251 0.000 0.987 249 T CA -0.416 61.808 62.100 0.207 0.000 0.966 249 T CB 0.857 69.832 68.868 0.178 0.000 0.933 249 T HN 0.679 nan 8.240 nan 0.000 0.442 250 I N 3.832 124.511 120.570 0.182 0.000 2.378 250 I HA 0.768 4.936 4.170 -0.003 0.000 0.291 250 I C 0.404 176.596 176.117 0.125 0.000 0.992 250 I CA -0.281 61.113 61.300 0.157 0.000 1.154 250 I CB 1.322 39.384 38.000 0.102 0.000 1.315 250 I HN 0.915 nan 8.210 nan 0.000 0.448 251 G N 4.966 113.820 108.800 0.090 0.000 3.306 251 G HA2 0.085 4.043 3.960 -0.003 0.000 0.202 251 G HA3 0.085 4.043 3.960 -0.003 0.000 0.202 251 G C 0.533 175.416 174.900 -0.029 0.000 1.673 251 G CA 0.355 45.499 45.100 0.073 0.000 0.776 251 G HN 0.621 nan 8.290 nan 0.000 0.740 252 N N 1.032 119.649 118.700 -0.138 0.000 2.443 252 N HA -0.050 4.688 4.740 -0.003 0.000 0.184 252 N C 1.439 176.519 175.510 -0.716 0.000 1.037 252 N CA 1.663 54.370 53.050 -0.570 0.000 0.896 252 N CB -0.347 37.926 38.487 -0.357 0.000 0.959 252 N HN 0.443 nan 8.380 nan 0.000 0.442 253 E N 0.820 120.840 120.200 -0.299 0.000 2.130 253 E HA -0.192 4.157 4.350 -0.003 0.000 0.196 253 E C 1.895 178.378 176.600 -0.195 0.000 0.998 253 E CA 1.123 57.415 56.400 -0.180 0.000 0.806 253 E CB -0.304 29.352 29.700 -0.073 0.000 0.738 253 E HN 0.449 nan 8.360 nan 0.000 0.459 254 R N -0.426 119.970 120.500 -0.175 0.000 2.154 254 R HA -0.200 4.138 4.340 -0.003 0.000 0.248 254 R C 1.629 177.877 176.300 -0.087 0.000 1.155 254 R CA 1.986 58.077 56.100 -0.015 0.000 0.979 254 R CB -0.164 30.256 30.300 0.200 0.000 0.869 254 R HN 0.440 nan 8.270 nan 0.000 0.452 255 F N -3.470 116.371 119.950 -0.182 0.000 2.712 255 F HA 0.383 4.908 4.527 -0.003 0.000 0.297 255 F C 1.614 177.410 175.800 -0.005 0.000 1.114 255 F CA -0.645 57.172 58.000 -0.304 0.000 1.305 255 F CB -0.236 38.399 39.000 -0.608 0.000 1.086 255 F HN -0.284 nan 8.300 nan 0.000 0.599 256 R N 0.424 120.856 120.500 -0.113 0.000 2.127 256 R HA -0.142 4.196 4.340 -0.003 0.000 0.238 256 R C 2.319 178.765 176.300 0.244 0.000 1.134 256 R CA 1.448 57.714 56.100 0.276 0.000 0.975 256 R CB -0.975 29.466 30.300 0.235 0.000 0.865 256 R HN 0.602 nan 8.270 nan 0.000 0.447 257 C N 1.594 120.978 119.300 0.140 0.000 2.491 257 C HA 0.007 4.466 4.460 -0.003 0.000 0.283 257 C C -0.547 174.376 174.990 -0.112 0.000 1.238 257 C CA 0.716 59.823 59.018 0.148 0.000 1.735 257 C CB -0.987 26.833 27.740 0.134 0.000 2.080 257 C HN 0.292 nan 8.230 nan 0.000 0.463 258 P HA -0.042 nan 4.420 nan 0.000 0.233 258 P C 1.087 178.185 177.300 -0.336 0.000 1.167 258 P CA 1.503 64.306 63.100 -0.494 0.000 0.770 258 P CB -0.346 30.748 31.700 -1.011 0.000 0.837 259 E N 0.760 120.783 120.200 -0.296 0.000 2.171 259 E HA -0.162 4.187 4.350 -0.003 0.000 0.197 259 E C 1.647 177.836 176.600 -0.686 0.000 0.997 259 E CA 1.805 57.919 56.400 -0.475 0.000 0.810 259 E CB -1.386 27.880 29.700 -0.722 0.000 0.738 259 E HN 0.093 nan 8.360 nan 0.000 0.467 260 T N 0.915 115.066 114.554 -0.671 0.000 2.778 260 T HA -0.183 4.165 4.350 -0.003 0.000 0.269 260 T C 1.719 176.138 174.700 -0.469 0.000 1.050 260 T CA 1.380 63.084 62.100 -0.659 0.000 1.137 260 T CB -0.290 68.259 68.868 -0.532 0.000 0.860 260 T HN 0.174 nan 8.240 nan 0.000 0.468 261 L N -0.551 120.430 121.223 -0.403 0.000 2.042 261 L HA -0.092 4.247 4.340 -0.003 0.000 0.210 261 L C 2.095 178.662 176.870 -0.505 0.000 1.076 261 L CA 1.581 56.156 54.840 -0.441 0.000 0.749 261 L CB -0.472 41.276 42.059 -0.520 0.000 0.893 261 L HN 0.278 nan 8.230 nan 0.000 0.432 262 F N -1.571 118.187 119.950 -0.319 0.000 2.569 262 F HA 0.043 4.569 4.527 -0.002 0.000 0.295 262 F C 1.543 177.181 175.800 -0.270 0.000 1.115 262 F CA 0.294 58.154 58.000 -0.234 0.000 1.450 262 F CB 0.213 39.001 39.000 -0.354 0.000 1.107 262 F HN 0.025 nan 8.300 nan 0.000 0.563 263 Q N 0.220 119.813 119.800 -0.345 0.000 3.075 263 Q HA 0.220 4.559 4.340 -0.003 0.000 0.318 263 Q C -2.132 173.631 176.000 -0.394 0.000 0.907 263 Q CA -1.660 53.888 55.803 -0.426 0.000 0.882 263 Q CB 0.857 29.124 28.738 -0.785 0.000 1.386 263 Q HN -0.029 nan 8.270 nan 0.000 0.408 264 P HA -0.182 nan 4.420 nan 0.000 0.223 264 P C 1.166 178.448 177.300 -0.029 0.000 1.144 264 P CA 1.231 64.244 63.100 -0.145 0.000 0.783 264 P CB 0.202 31.829 31.700 -0.121 0.000 0.771 265 S N -1.381 114.342 115.700 0.039 0.000 2.402 265 S HA -0.235 4.233 4.470 -0.003 0.000 0.233 265 S C 1.741 176.457 174.600 0.194 0.000 1.030 265 S CA 0.995 59.261 58.200 0.110 0.000 1.003 265 S CB -1.808 61.469 63.200 0.128 0.000 0.813 265 S HN -0.051 nan 8.310 nan 0.000 0.477 266 F N 2.680 122.569 119.950 -0.102 0.000 2.141 266 F HA -0.091 4.435 4.527 -0.003 0.000 0.300 266 F C 1.844 177.599 175.800 -0.075 0.000 1.079 266 F CA 1.032 58.955 58.000 -0.129 0.000 1.264 266 F CB -0.600 38.176 39.000 -0.373 0.000 1.011 266 F HN 0.456 nan 8.300 nan 0.000 0.487 267 I N -3.446 117.174 120.570 0.084 0.000 3.736 267 I HA 0.579 4.747 4.170 -0.003 0.000 0.338 267 I C 1.228 177.385 176.117 0.068 0.000 1.558 267 I CA 0.496 61.853 61.300 0.095 0.000 1.147 267 I CB 0.048 38.081 38.000 0.055 0.000 1.275 267 I HN 0.183 nan 8.210 nan 0.000 0.454 268 G N 2.323 111.163 108.800 0.067 0.000 2.812 268 G HA2 -0.372 3.587 3.960 -0.003 0.000 0.219 268 G HA3 -0.372 3.587 3.960 -0.003 0.000 0.219 268 G C 0.419 175.335 174.900 0.027 0.000 1.275 268 G CA 0.222 45.349 45.100 0.046 0.000 0.769 268 G HN 0.532 nan 8.290 nan 0.000 0.527 269 M N 2.822 122.429 119.600 0.012 0.000 2.301 269 M HA 0.188 4.667 4.480 -0.003 0.000 0.404 269 M C 0.079 176.373 176.300 -0.011 0.000 1.497 269 M CA 0.938 56.233 55.300 -0.009 0.000 0.867 269 M CB 0.015 32.597 32.600 -0.031 0.000 2.037 269 M HN 0.447 nan 8.290 nan 0.000 0.496 270 E N 3.949 124.142 120.200 -0.012 0.000 2.129 270 E HA 0.374 4.723 4.350 -0.003 0.000 0.283 270 E C -0.664 175.918 176.600 -0.030 0.000 1.080 270 E CA -0.399 55.994 56.400 -0.012 0.000 0.867 270 E CB 0.871 30.567 29.700 -0.007 0.000 1.056 270 E HN 0.614 nan 8.360 nan 0.000 0.404 271 S N 1.921 117.599 115.700 -0.037 0.000 2.608 271 S HA 0.486 4.955 4.470 -0.003 0.000 0.285 271 S C -1.225 173.336 174.600 -0.064 0.000 1.108 271 S CA -0.569 57.598 58.200 -0.056 0.000 0.858 271 S CB 0.726 63.880 63.200 -0.077 0.000 1.077 271 S HN 0.578 nan 8.310 nan 0.000 0.450 272 A N 2.341 125.116 122.820 -0.076 0.000 2.520 272 A HA 0.599 4.918 4.320 -0.003 0.000 0.235 272 A C 1.056 178.565 177.584 -0.124 0.000 1.065 272 A CA 0.483 52.459 52.037 -0.101 0.000 0.764 272 A CB -0.610 18.321 19.000 -0.116 0.000 1.002 272 A HN 1.483 nan 8.150 nan 0.000 0.502 273 G N -0.037 108.689 108.800 -0.123 0.000 2.588 273 G HA2 0.398 4.356 3.960 -0.003 0.000 0.281 273 G HA3 0.398 4.356 3.960 -0.003 0.000 0.281 273 G C 1.050 175.855 174.900 -0.159 0.000 1.236 273 G CA -0.073 44.977 45.100 -0.084 0.000 0.969 273 G HN 1.159 nan 8.290 nan 0.000 0.504 274 I N -1.870 118.566 120.570 -0.224 0.000 2.226 274 I HA -0.176 3.993 4.170 -0.003 0.000 0.245 274 I C 2.345 178.414 176.117 -0.080 0.000 1.100 274 I CA 2.151 63.304 61.300 -0.245 0.000 1.374 274 I CB -0.927 36.812 38.000 -0.435 0.000 1.057 274 I HN 0.768 nan 8.210 nan 0.000 0.413 275 H N 0.781 119.818 119.070 -0.055 0.000 2.352 275 H HA -0.078 4.479 4.556 0.001 0.000 0.299 275 H C 1.887 177.275 175.328 0.100 0.000 1.097 275 H CA 1.591 57.711 56.048 0.119 0.000 1.311 275 H CB -0.522 29.398 29.762 0.264 0.000 1.377 275 H HN 0.461 nan 8.280 nan 0.000 0.504 276 E N 0.301 120.085 120.200 -0.693 0.000 2.072 276 E HA -0.133 4.216 4.350 -0.003 0.000 0.190 276 E C 2.525 179.058 176.600 -0.113 0.000 0.982 276 E CA 1.605 57.763 56.400 -0.403 0.000 0.803 276 E CB -0.056 29.363 29.700 -0.468 0.000 0.755 276 E HN 0.780 nan 8.360 nan 0.000 0.453 277 T N -0.594 113.877 114.554 -0.138 0.000 2.867 277 T HA -0.167 4.181 4.350 -0.003 0.000 0.268 277 T C 2.224 176.892 174.700 -0.054 0.000 1.057 277 T CA 1.848 63.895 62.100 -0.088 0.000 1.136 277 T CB -0.598 68.203 68.868 -0.111 0.000 0.874 277 T HN 0.198 nan 8.240 nan 0.000 0.466 278 T N -1.041 113.497 114.554 -0.026 0.000 2.942 278 T HA -0.075 4.274 4.350 -0.003 0.000 0.265 278 T C 1.764 176.467 174.700 0.005 0.000 1.062 278 T CA 0.801 62.895 62.100 -0.010 0.000 1.139 278 T CB -0.815 68.065 68.868 0.021 0.000 0.883 278 T HN 0.451 nan 8.240 nan 0.000 0.468 279 Y N 2.919 123.186 120.300 -0.055 0.000 2.145 279 Y HA -0.084 4.464 4.550 -0.003 0.000 0.286 279 Y C 2.205 178.068 175.900 -0.062 0.000 1.145 279 Y CA 1.906 59.983 58.100 -0.037 0.000 1.148 279 Y CB -0.569 37.899 38.460 0.014 0.000 0.981 279 Y HN 0.232 nan 8.280 nan 0.000 0.507 280 N N -0.448 118.222 118.700 -0.049 0.000 2.084 280 N HA -0.201 4.537 4.740 -0.003 0.000 0.190 280 N C 2.191 177.593 175.510 -0.180 0.000 1.030 280 N CA 1.422 54.395 53.050 -0.128 0.000 0.849 280 N CB -0.986 37.475 38.487 -0.042 0.000 1.012 280 N HN 0.376 nan 8.380 nan 0.000 0.423 281 S N 1.003 116.614 115.700 -0.148 0.000 2.359 281 S HA -0.085 4.384 4.470 -0.003 0.000 0.222 281 S C 2.029 176.502 174.600 -0.211 0.000 1.038 281 S CA 0.950 59.055 58.200 -0.159 0.000 1.051 281 S CB -0.415 62.711 63.200 -0.124 0.000 0.944 281 S HN 0.252 nan 8.310 nan 0.000 0.433 282 I N 1.212 121.625 120.570 -0.261 0.000 2.151 282 I HA -0.229 3.940 4.170 -0.003 0.000 0.243 282 I C 2.528 178.461 176.117 -0.307 0.000 1.080 282 I CA 1.350 62.452 61.300 -0.330 0.000 1.339 282 I CB -0.318 37.366 38.000 -0.526 0.000 1.039 282 I HN 0.376 nan 8.210 nan 0.000 0.409 283 M N 0.117 119.489 119.600 -0.379 0.000 2.279 283 M HA -0.162 4.317 4.480 -0.003 0.000 0.264 283 M C 1.923 178.131 176.300 -0.153 0.000 1.062 283 M CA 1.543 56.651 55.300 -0.320 0.000 1.099 283 M CB -0.936 31.390 32.600 -0.456 0.000 1.394 283 M HN 0.160 nan 8.290 nan 0.000 0.426 284 K N -0.773 119.553 120.400 -0.123 0.000 2.525 284 K HA 0.022 4.341 4.320 -0.003 0.000 0.192 284 K C 0.540 177.219 176.600 0.130 0.000 1.029 284 K CA -0.125 56.163 56.287 0.001 0.000 1.029 284 K CB 0.051 32.537 32.500 -0.024 0.000 0.814 284 K HN 0.314 nan 8.250 nan 0.000 0.503 285 C N 0.953 120.254 119.300 0.002 0.000 2.464 285 C HA 0.223 4.682 4.460 -0.003 0.000 0.398 285 C C 0.358 175.365 174.990 0.028 0.000 1.451 285 C CA -1.196 57.849 59.018 0.045 0.000 1.986 285 C CB 0.645 28.354 27.740 -0.052 0.000 2.004 285 C HN 0.392 nan 8.230 nan 0.000 0.530 286 D N 0.624 121.029 120.400 0.008 0.000 2.667 286 D HA -0.060 4.579 4.640 -0.003 0.000 0.226 286 D C 0.854 177.145 176.300 -0.015 0.000 1.137 286 D CA 0.462 54.449 54.000 -0.021 0.000 0.855 286 D CB 0.216 40.987 40.800 -0.048 0.000 1.194 286 D HN 0.472 nan 8.370 nan 0.000 0.492 287 I N 2.251 122.816 120.570 -0.008 0.000 2.264 287 I HA -0.323 3.845 4.170 -0.003 0.000 0.248 287 I C 1.258 177.387 176.117 0.020 0.000 1.111 287 I CA 1.795 63.101 61.300 0.009 0.000 1.382 287 I CB 0.106 38.113 38.000 0.011 0.000 1.060 287 I HN 0.299 nan 8.210 nan 0.000 0.418 288 D N 0.444 120.848 120.400 0.007 0.000 2.077 288 D HA -0.196 4.443 4.640 -0.003 0.000 0.197 288 D C 2.228 178.546 176.300 0.030 0.000 0.983 288 D CA 1.862 55.873 54.000 0.017 0.000 0.841 288 D CB -0.436 40.365 40.800 0.000 0.000 0.992 288 D HN 0.416 nan 8.370 nan 0.000 0.450 289 I N 0.675 121.249 120.570 0.007 0.000 2.290 289 I HA -0.381 3.788 4.170 -0.003 0.000 0.253 289 I C 2.060 178.204 176.117 0.044 0.000 1.112 289 I CA 1.241 62.559 61.300 0.031 0.000 1.377 289 I CB 0.056 38.049 38.000 -0.012 0.000 1.060 289 I HN 0.004 nan 8.210 nan 0.000 0.428 290 R N 0.548 121.062 120.500 0.024 0.000 2.113 290 R HA -0.295 4.044 4.340 -0.003 0.000 0.244 290 R C 2.333 178.714 176.300 0.135 0.000 1.142 290 R CA 2.163 58.270 56.100 0.013 0.000 0.953 290 R CB -0.450 29.879 30.300 0.048 0.000 0.860 290 R HN 0.381 nan 8.270 nan 0.000 0.438 291 K N 0.491 120.997 120.400 0.176 0.000 2.052 291 K HA -0.235 4.083 4.320 -0.003 0.000 0.215 291 K C 1.255 177.970 176.600 0.191 0.000 1.053 291 K CA 2.275 58.684 56.287 0.204 0.000 0.934 291 K CB -0.061 32.514 32.500 0.125 0.000 0.717 291 K HN 0.207 nan 8.250 nan 0.000 0.450 292 D N 0.332 120.812 120.400 0.134 0.000 2.249 292 D HA -0.072 4.566 4.640 -0.003 0.000 0.205 292 D C 2.083 178.442 176.300 0.098 0.000 0.962 292 D CA 0.542 54.611 54.000 0.116 0.000 0.860 292 D CB -0.061 40.807 40.800 0.113 0.000 0.955 292 D HN 0.251 nan 8.370 nan 0.000 0.505 293 L N 0.195 121.452 121.223 0.056 0.000 1.956 293 L HA -0.257 4.082 4.340 -0.003 0.000 0.216 293 L C 2.528 179.409 176.870 0.017 0.000 1.073 293 L CA 1.438 56.269 54.840 -0.015 0.000 0.762 293 L CB -0.806 41.170 42.059 -0.138 0.000 0.889 293 L HN 0.019 nan 8.230 nan 0.000 0.433 294 Y N 0.060 120.391 120.300 0.052 0.000 2.139 294 Y HA -0.314 4.236 4.550 -0.001 0.000 0.282 294 Y C 2.613 178.546 175.900 0.055 0.000 1.179 294 Y CA 1.496 59.632 58.100 0.060 0.000 1.161 294 Y CB -0.834 37.664 38.460 0.064 0.000 0.970 294 Y HN 0.195 nan 8.280 nan 0.000 0.511 295 A N -0.640 122.312 122.820 0.220 0.000 2.066 295 A HA -0.066 4.253 4.320 -0.003 0.000 0.218 295 A C 0.882 178.527 177.584 0.101 0.000 1.157 295 A CA 1.071 53.191 52.037 0.137 0.000 0.670 295 A CB -0.304 18.762 19.000 0.110 0.000 0.804 295 A HN 0.463 nan 8.150 nan 0.000 0.453 296 N N 1.277 120.033 118.700 0.094 0.000 2.723 296 N HA 0.089 4.827 4.740 -0.003 0.000 0.290 296 N C -1.445 174.103 175.510 0.062 0.000 1.882 296 N CA -0.201 52.891 53.050 0.070 0.000 0.851 296 N CB 0.425 38.947 38.487 0.059 0.000 1.234 296 N HN 0.338 nan 8.380 nan 0.000 0.491 297 N N 1.301 120.044 118.700 0.071 0.000 2.399 297 N HA 0.115 4.854 4.740 -0.003 0.000 0.259 297 N C -0.181 175.363 175.510 0.057 0.000 1.160 297 N CA 0.153 53.240 53.050 0.061 0.000 0.946 297 N CB 1.695 40.230 38.487 0.080 0.000 1.156 297 N HN 0.025 nan 8.380 nan 0.000 0.489 298 V N 3.642 123.584 119.914 0.047 0.000 2.539 298 V HA 0.373 4.491 4.120 -0.003 0.000 0.292 298 V C 0.473 176.592 176.094 0.041 0.000 1.045 298 V CA -0.394 61.932 62.300 0.045 0.000 0.945 298 V CB 1.659 33.508 31.823 0.043 0.000 0.993 298 V HN 0.552 nan 8.190 nan 0.000 0.464 299 M N 4.007 123.631 119.600 0.041 0.000 2.364 299 M HA 0.580 5.059 4.480 -0.003 0.000 0.334 299 M C -0.280 176.037 176.300 0.029 0.000 1.107 299 M CA -0.140 55.182 55.300 0.036 0.000 0.988 299 M CB 2.148 34.775 32.600 0.044 0.000 1.673 299 M HN 0.846 nan 8.290 nan 0.000 0.441 300 S N 1.612 117.327 115.700 0.024 0.000 2.627 300 S HA 1.006 5.475 4.470 -0.003 0.000 0.283 300 S C -0.345 174.261 174.600 0.010 0.000 1.127 300 S CA -0.191 58.020 58.200 0.018 0.000 0.863 300 S CB 2.107 65.323 63.200 0.028 0.000 1.121 300 S HN 1.310 nan 8.310 nan 0.000 0.479 301 G N -0.085 108.710 108.800 -0.007 0.000 2.692 301 G HA2 0.287 4.245 3.960 -0.003 0.000 0.686 301 G HA3 0.287 4.245 3.960 -0.003 0.000 0.686 301 G C 0.675 175.544 174.900 -0.051 0.000 1.243 301 G CA -0.124 44.966 45.100 -0.018 0.000 0.782 301 G HN 1.757 nan 8.290 nan 0.000 0.625 302 G N -0.766 107.989 108.800 -0.075 0.000 2.462 302 G HA2 0.046 4.004 3.960 -0.003 0.000 0.220 302 G HA3 0.046 4.004 3.960 -0.003 0.000 0.220 302 G C 1.637 176.478 174.900 -0.098 0.000 1.121 302 G CA 2.201 47.230 45.100 -0.119 0.000 0.758 302 G HN 1.264 nan 8.290 nan 0.000 0.559 303 T N 0.501 115.046 114.554 -0.016 0.000 3.113 303 T HA 0.011 4.360 4.350 -0.003 0.000 0.256 303 T C 2.390 177.198 174.700 0.181 0.000 1.131 303 T CA 1.417 63.574 62.100 0.094 0.000 1.074 303 T CB -0.122 68.805 68.868 0.099 0.000 0.944 303 T HN 0.530 nan 8.240 nan 0.000 0.516 304 T N -0.839 113.762 114.554 0.078 0.000 3.144 304 T HA 0.218 4.566 4.350 -0.003 0.000 0.249 304 T C 1.597 176.347 174.700 0.084 0.000 1.089 304 T CA -0.153 62.011 62.100 0.107 0.000 0.989 304 T CB -0.231 68.669 68.868 0.055 0.000 0.992 304 T HN 0.085 nan 8.240 nan 0.000 0.540 305 M N 0.784 120.369 119.600 -0.026 0.000 2.618 305 M HA 0.238 4.716 4.480 -0.003 0.000 0.240 305 M C -0.427 175.827 176.300 -0.077 0.000 1.123 305 M CA 0.038 55.279 55.300 -0.099 0.000 1.060 305 M CB -0.874 31.605 32.600 -0.202 0.000 1.535 305 M HN 0.338 nan 8.290 nan 0.000 0.507 306 Y N 1.526 121.848 120.300 0.037 0.000 2.526 306 Y HA 0.107 4.655 4.550 -0.003 0.000 0.330 306 Y C -1.704 174.251 175.900 0.091 0.000 1.156 306 Y CA -2.000 56.144 58.100 0.073 0.000 1.419 306 Y CB -0.683 37.830 38.460 0.088 0.000 1.250 306 Y HN 0.089 nan 8.280 nan 0.000 0.540 307 P HA -0.003 nan 4.420 nan 0.000 0.265 307 P C 0.799 178.233 177.300 0.224 0.000 1.187 307 P CA 1.547 64.762 63.100 0.190 0.000 0.766 307 P CB 0.523 32.324 31.700 0.168 0.000 0.820 308 G N 2.429 111.321 108.800 0.152 0.000 2.189 308 G HA2 -0.354 3.604 3.960 -0.003 0.000 0.267 308 G HA3 -0.354 3.604 3.960 -0.003 0.000 0.267 308 G C 0.872 175.842 174.900 0.117 0.000 0.975 308 G CA 0.344 45.522 45.100 0.130 0.000 0.644 308 G HN 0.583 nan 8.290 nan 0.000 0.537 309 I N 0.367 121.032 120.570 0.159 0.000 2.286 309 I HA 0.161 4.329 4.170 -0.003 0.000 0.245 309 I C 2.865 179.074 176.117 0.154 0.000 1.104 309 I CA 1.972 63.385 61.300 0.187 0.000 1.397 309 I CB -0.276 37.864 38.000 0.233 0.000 1.072 309 I HN 0.327 nan 8.210 nan 0.000 0.417 310 A N 0.724 123.614 122.820 0.116 0.000 1.851 310 A HA -0.271 4.047 4.320 -0.003 0.000 0.216 310 A C 2.006 179.634 177.584 0.073 0.000 1.195 310 A CA 2.208 54.301 52.037 0.094 0.000 0.622 310 A CB -0.966 18.078 19.000 0.073 0.000 0.831 310 A HN 0.497 nan 8.150 nan 0.000 0.444 311 D N -0.808 119.622 120.400 0.050 0.000 2.104 311 D HA -0.195 4.444 4.640 -0.003 0.000 0.194 311 D C 2.113 178.407 176.300 -0.010 0.000 0.994 311 D CA 1.801 55.814 54.000 0.021 0.000 0.830 311 D CB -0.283 40.525 40.800 0.013 0.000 0.959 311 D HN 0.365 nan 8.370 nan 0.000 0.452 312 R N 0.677 121.154 120.500 -0.038 0.000 2.080 312 R HA -0.114 4.225 4.340 -0.003 0.000 0.236 312 R C 2.270 178.498 176.300 -0.119 0.000 1.137 312 R CA 1.137 57.138 56.100 -0.165 0.000 0.943 312 R CB -0.672 29.428 30.300 -0.333 0.000 0.846 312 R HN 0.036 nan 8.270 nan 0.000 0.431 313 M N 0.451 120.083 119.600 0.052 0.000 2.089 313 M HA -0.238 4.240 4.480 -0.003 0.000 0.257 313 M C 2.214 178.572 176.300 0.096 0.000 1.071 313 M CA 2.035 57.431 55.300 0.161 0.000 1.096 313 M CB -0.959 31.765 32.600 0.207 0.000 1.330 313 M HN 0.287 nan 8.290 nan 0.000 0.403 314 Q N 0.380 120.217 119.800 0.062 0.000 2.077 314 Q HA -0.212 4.126 4.340 -0.003 0.000 0.206 314 Q C 1.991 178.004 176.000 0.021 0.000 0.989 314 Q CA 2.270 58.102 55.803 0.048 0.000 0.853 314 Q CB -0.232 28.525 28.738 0.032 0.000 0.907 314 Q HN 0.420 nan 8.270 nan 0.000 0.418 315 K N -0.543 119.846 120.400 -0.019 0.000 2.009 315 K HA -0.201 4.117 4.320 -0.003 0.000 0.210 315 K C 1.957 178.533 176.600 -0.040 0.000 1.049 315 K CA 1.652 57.910 56.287 -0.048 0.000 0.929 315 K CB -0.035 32.408 32.500 -0.095 0.000 0.714 315 K HN 0.211 nan 8.250 nan 0.000 0.440 316 E N 0.572 120.742 120.200 -0.049 0.000 2.047 316 E HA -0.167 4.181 4.350 -0.003 0.000 0.191 316 E C 2.111 178.765 176.600 0.089 0.000 0.987 316 E CA 0.840 57.231 56.400 -0.015 0.000 0.799 316 E CB -0.242 29.423 29.700 -0.058 0.000 0.752 316 E HN 0.255 nan 8.360 nan 0.000 0.449 317 I N 1.439 122.090 120.570 0.135 0.000 2.163 317 I HA -0.230 3.938 4.170 -0.003 0.000 0.243 317 I C 2.369 178.547 176.117 0.103 0.000 1.085 317 I CA 1.390 62.800 61.300 0.183 0.000 1.347 317 I CB -1.234 36.908 38.000 0.236 0.000 1.044 317 I HN 0.047 nan 8.210 nan 0.000 0.408 318 T N 0.737 115.320 114.554 0.048 0.000 2.635 318 T HA -0.246 4.103 4.350 -0.003 0.000 0.267 318 T C 1.927 176.610 174.700 -0.028 0.000 1.040 318 T CA 1.846 63.941 62.100 -0.007 0.000 1.156 318 T CB -0.552 68.308 68.868 -0.014 0.000 0.863 318 T HN 0.467 nan 8.240 nan 0.000 0.430 319 A N 0.413 123.218 122.820 -0.024 0.000 2.070 319 A HA 0.080 4.399 4.320 -0.003 0.000 0.220 319 A C 2.095 179.635 177.584 -0.074 0.000 1.159 319 A CA 1.064 53.075 52.037 -0.042 0.000 0.656 319 A CB -0.588 18.389 19.000 -0.038 0.000 0.800 319 A HN 0.522 nan 8.150 nan 0.000 0.453 320 L N -1.388 119.775 121.223 -0.100 0.000 2.554 320 L HA 0.263 4.602 4.340 -0.003 0.000 0.225 320 L C 1.201 177.927 176.870 -0.241 0.000 1.104 320 L CA 0.136 54.802 54.840 -0.291 0.000 0.866 320 L CB -0.008 41.753 42.059 -0.496 0.000 1.047 320 L HN 0.370 nan 8.230 nan 0.000 0.468 321 A N -0.208 122.571 122.820 -0.068 0.000 2.294 321 A HA 0.640 4.958 4.320 -0.003 0.000 0.330 321 A C -2.334 175.212 177.584 -0.063 0.000 1.133 321 A CA -1.438 50.577 52.037 -0.037 0.000 0.836 321 A CB -0.013 18.829 19.000 -0.262 0.000 1.190 321 A HN -0.116 nan 8.150 nan 0.000 0.492 322 P HA 0.022 nan 4.420 nan 0.000 0.262 322 P C 1.062 178.316 177.300 -0.077 0.000 1.182 322 P CA 0.688 63.762 63.100 -0.043 0.000 0.761 322 P CB 0.729 32.412 31.700 -0.028 0.000 0.795 323 S N 1.624 117.294 115.700 -0.049 0.000 2.392 323 S HA -0.200 4.268 4.470 -0.003 0.000 0.232 323 S C 1.223 175.792 174.600 -0.053 0.000 1.041 323 S CA 1.843 60.015 58.200 -0.048 0.000 1.026 323 S CB -1.512 61.670 63.200 -0.030 0.000 0.845 323 S HN 0.586 nan 8.310 nan 0.000 0.465 324 T N -1.107 113.418 114.554 -0.049 0.000 3.327 324 T HA 0.595 4.943 4.350 -0.003 0.000 0.241 324 T C -0.280 174.382 174.700 -0.063 0.000 0.907 324 T CA -0.620 61.454 62.100 -0.043 0.000 0.931 324 T CB -0.435 68.418 68.868 -0.025 0.000 1.112 324 T HN 0.286 nan 8.240 nan 0.000 0.589 325 M N 1.989 121.526 119.600 -0.105 0.000 2.336 325 M HA 0.465 4.943 4.480 -0.003 0.000 0.342 325 M C -0.395 175.838 176.300 -0.111 0.000 1.128 325 M CA -1.161 54.041 55.300 -0.164 0.000 1.016 325 M CB 1.742 34.115 32.600 -0.378 0.000 1.665 325 M HN 0.096 nan 8.290 nan 0.000 0.445 326 K N 4.943 125.307 120.400 -0.061 0.000 2.284 326 K HA 0.536 4.854 4.320 -0.003 0.000 0.287 326 K C -1.560 175.053 176.600 0.022 0.000 1.081 326 K CA -0.024 56.259 56.287 -0.007 0.000 0.910 326 K CB 0.183 32.696 32.500 0.021 0.000 1.088 326 K HN 0.739 nan 8.250 nan 0.000 0.478 327 I N 3.942 124.528 120.570 0.026 0.000 2.465 327 I HA 0.373 4.541 4.170 -0.003 0.000 0.291 327 I C -0.432 175.731 176.117 0.078 0.000 1.014 327 I CA -0.737 60.612 61.300 0.080 0.000 1.093 327 I CB 1.921 39.961 38.000 0.067 0.000 1.267 327 I HN 0.444 nan 8.210 nan 0.000 0.431 328 K N 5.468 125.928 120.400 0.100 0.000 2.498 328 K HA 0.624 4.943 4.320 -0.003 0.000 0.254 328 K C -1.737 174.915 176.600 0.087 0.000 0.933 328 K CA -0.749 55.585 56.287 0.079 0.000 0.806 328 K CB 2.328 34.867 32.500 0.064 0.000 1.301 328 K HN 0.334 nan 8.250 nan 0.000 0.432 329 I N 3.914 124.529 120.570 0.076 0.000 2.412 329 I HA 0.384 4.553 4.170 -0.003 0.000 0.296 329 I C -0.538 175.615 176.117 0.060 0.000 0.987 329 I CA -0.662 60.683 61.300 0.075 0.000 1.180 329 I CB 1.460 39.509 38.000 0.082 0.000 1.340 329 I HN 0.411 nan 8.210 nan 0.000 0.455 330 I N 5.181 125.784 120.570 0.056 0.000 2.389 330 I HA 0.661 4.830 4.170 -0.003 0.000 0.288 330 I C -0.043 176.101 176.117 0.046 0.000 0.999 330 I CA -0.300 61.028 61.300 0.047 0.000 1.129 330 I CB 1.798 39.824 38.000 0.043 0.000 1.288 330 I HN 0.628 nan 8.210 nan 0.000 0.444 331 A N 7.279 130.125 122.820 0.042 0.000 2.842 331 A HA 0.763 5.082 4.320 -0.003 0.000 0.339 331 A C -2.577 175.025 177.584 0.030 0.000 1.177 331 A CA -1.348 50.713 52.037 0.040 0.000 0.797 331 A CB -0.328 18.700 19.000 0.048 0.000 1.094 331 A HN 0.420 nan 8.150 nan 0.000 0.474 332 P HA 0.194 nan 4.420 nan 0.000 0.269 332 P C -1.940 175.369 177.300 0.015 0.000 1.215 332 P CA -0.988 62.126 63.100 0.024 0.000 0.780 332 P CB 0.545 32.262 31.700 0.028 0.000 0.898 333 P HA -0.146 nan 4.420 nan 0.000 0.220 333 P C 0.408 177.707 177.300 -0.001 0.000 1.148 333 P CA 1.408 64.511 63.100 0.006 0.000 0.803 333 P CB -0.024 31.684 31.700 0.013 0.000 0.782 334 E N -0.561 119.648 120.200 0.015 0.000 2.476 334 E HA -0.013 4.335 4.350 -0.003 0.000 0.191 334 E C 1.669 178.275 176.600 0.010 0.000 1.064 334 E CA -0.048 56.369 56.400 0.028 0.000 0.866 334 E CB -0.681 29.059 29.700 0.066 0.000 0.952 334 E HN 0.388 nan 8.360 nan 0.000 0.492 335 R N 1.255 121.746 120.500 -0.014 0.000 2.293 335 R HA -0.030 4.308 4.340 -0.003 0.000 0.219 335 R C 1.802 178.066 176.300 -0.061 0.000 1.091 335 R CA 0.958 57.050 56.100 -0.013 0.000 1.004 335 R CB -0.161 30.137 30.300 -0.005 0.000 0.865 335 R HN 0.013 nan 8.270 nan 0.000 0.469 336 K N 0.290 120.585 120.400 -0.174 0.000 2.155 336 K HA -0.107 4.211 4.320 -0.003 0.000 0.203 336 K C 0.010 176.373 176.600 -0.395 0.000 1.052 336 K CA 0.999 57.065 56.287 -0.370 0.000 0.948 336 K CB 0.231 32.365 32.500 -0.610 0.000 0.728 336 K HN 0.297 nan 8.250 nan 0.000 0.448 337 Y N -0.296 120.028 120.300 0.040 0.000 2.721 337 Y HA 0.136 4.684 4.550 -0.003 0.000 0.251 337 Y C 1.461 177.444 175.900 0.137 0.000 1.136 337 Y CA -0.553 57.598 58.100 0.085 0.000 1.142 337 Y CB 0.217 38.712 38.460 0.058 0.000 1.212 337 Y HN 0.036 nan 8.280 nan 0.000 0.565 338 S N -1.836 113.978 115.700 0.190 0.000 2.382 338 S HA -0.143 4.326 4.470 -0.003 0.000 0.228 338 S C 1.911 176.592 174.600 0.136 0.000 1.027 338 S CA 1.314 59.600 58.200 0.144 0.000 0.991 338 S CB -0.840 62.410 63.200 0.082 0.000 0.823 338 S HN 0.192 nan 8.310 nan 0.000 0.469 339 V N 0.475 120.473 119.914 0.141 0.000 2.287 339 V HA -0.176 3.942 4.120 -0.003 0.000 0.248 339 V C 2.162 178.329 176.094 0.121 0.000 1.053 339 V CA 2.143 64.507 62.300 0.105 0.000 1.027 339 V CB -0.937 30.947 31.823 0.101 0.000 0.646 339 V HN 0.746 nan 8.190 nan 0.000 0.447 340 W N 0.264 121.591 121.300 0.044 0.000 2.379 340 W HA -0.116 4.542 4.660 -0.003 0.000 0.307 340 W C 2.227 178.744 176.519 -0.002 0.000 1.200 340 W CA 1.551 58.899 57.345 0.006 0.000 1.297 340 W CB -0.188 29.259 29.460 -0.022 0.000 1.140 340 W HN 0.174 nan 8.180 nan 0.000 0.507 341 I N 0.805 121.587 120.570 0.353 0.000 2.194 341 I HA -0.296 3.873 4.170 -0.003 0.000 0.246 341 I C 2.659 178.725 176.117 -0.085 0.000 1.093 341 I CA 1.793 63.202 61.300 0.182 0.000 1.355 341 I CB -1.242 36.892 38.000 0.223 0.000 1.046 341 I HN 0.197 nan 8.210 nan 0.000 0.413 342 G N 0.178 108.938 108.800 -0.065 0.000 2.422 342 G HA2 -0.190 3.769 3.960 -0.003 0.000 0.218 342 G HA3 -0.190 3.769 3.960 -0.003 0.000 0.218 342 G C 1.720 176.478 174.900 -0.237 0.000 1.146 342 G CA 0.837 45.870 45.100 -0.111 0.000 0.769 342 G HN 0.517 nan 8.290 nan 0.000 0.547 343 G N 0.239 108.839 108.800 -0.334 0.000 2.408 343 G HA2 -0.158 3.800 3.960 -0.003 0.000 0.217 343 G HA3 -0.158 3.800 3.960 -0.003 0.000 0.217 343 G C 2.064 176.623 174.900 -0.568 0.000 1.150 343 G CA 1.490 46.322 45.100 -0.448 0.000 0.776 343 G HN 0.491 nan 8.290 nan 0.000 0.542 344 S N 0.165 115.423 115.700 -0.736 0.000 2.368 344 S HA -0.066 4.402 4.470 -0.003 0.000 0.225 344 S C 2.411 176.798 174.600 -0.355 0.000 1.030 344 S CA 1.105 58.917 58.200 -0.647 0.000 0.999 344 S CB -0.274 62.441 63.200 -0.807 0.000 0.844 344 S HN 0.371 nan 8.310 nan 0.000 0.459 345 I N 0.821 121.217 120.570 -0.289 0.000 2.179 345 I HA -0.157 4.012 4.170 -0.003 0.000 0.242 345 I C 2.217 178.173 176.117 -0.267 0.000 1.088 345 I CA 0.770 61.952 61.300 -0.197 0.000 1.357 345 I CB -0.359 37.562 38.000 -0.132 0.000 1.051 345 I HN 0.295 nan 8.210 nan 0.000 0.409 346 L N 0.866 121.860 121.223 -0.382 0.000 2.012 346 L HA -0.161 4.178 4.340 -0.003 0.000 0.210 346 L C 2.513 178.842 176.870 -0.903 0.000 1.073 346 L CA 2.207 56.685 54.840 -0.603 0.000 0.748 346 L CB -1.225 40.403 42.059 -0.718 0.000 0.891 346 L HN 0.222 nan 8.230 nan 0.000 0.431 347 A N -1.634 120.692 122.820 -0.823 0.000 2.206 347 A HA -0.040 4.278 4.320 -0.003 0.000 0.211 347 A C 2.159 179.647 177.584 -0.159 0.000 1.158 347 A CA 1.118 52.751 52.037 -0.673 0.000 0.761 347 A CB -0.566 18.253 19.000 -0.301 0.000 0.801 347 A HN 0.527 nan 8.150 nan 0.000 0.473 348 S N -0.843 114.759 115.700 -0.163 0.000 2.535 348 S HA 0.336 4.804 4.470 -0.003 0.000 0.214 348 S C 0.360 174.960 174.600 -0.001 0.000 0.980 348 S CA -0.391 57.793 58.200 -0.027 0.000 0.907 348 S CB -0.424 62.756 63.200 -0.034 0.000 0.790 348 S HN 0.343 nan 8.310 nan 0.000 0.510 349 L N 2.834 124.038 121.223 -0.031 0.000 2.331 349 L HA 0.296 4.635 4.340 -0.003 0.000 0.278 349 L C 1.484 178.403 176.870 0.081 0.000 1.106 349 L CA -0.578 54.270 54.840 0.013 0.000 0.824 349 L CB 0.936 42.990 42.059 -0.010 0.000 1.142 349 L HN 0.194 nan 8.230 nan 0.000 0.443 350 S N 0.164 115.902 115.700 0.064 0.000 2.374 350 S HA -0.223 4.246 4.470 -0.003 0.000 0.227 350 S C 1.746 176.386 174.600 0.067 0.000 1.037 350 S CA 1.830 60.073 58.200 0.073 0.000 1.024 350 S CB -0.784 62.444 63.200 0.045 0.000 0.861 350 S HN 0.887 nan 8.310 nan 0.000 0.456 351 T N -1.234 113.346 114.554 0.044 0.000 3.098 351 T HA 0.072 4.420 4.350 -0.003 0.000 0.266 351 T C 1.139 175.838 174.700 -0.003 0.000 1.145 351 T CA 0.487 62.596 62.100 0.015 0.000 1.092 351 T CB -0.570 68.300 68.868 0.003 0.000 0.908 351 T HN 0.362 nan 8.240 nan 0.000 0.526 352 F N 1.383 121.246 119.950 -0.144 0.000 2.664 352 F HA 0.284 4.809 4.527 -0.003 0.000 0.296 352 F C 2.388 178.029 175.800 -0.264 0.000 1.125 352 F CA -0.181 57.641 58.000 -0.297 0.000 1.444 352 F CB -0.172 38.583 39.000 -0.408 0.000 1.114 352 F HN 0.073 nan 8.300 nan 0.000 0.576 353 Q N -0.275 119.550 119.800 0.042 0.000 2.173 353 Q HA -0.247 4.092 4.340 -0.003 0.000 0.208 353 Q C 1.284 177.328 176.000 0.073 0.000 0.989 353 Q CA 1.477 57.394 55.803 0.190 0.000 0.872 353 Q CB -0.168 28.662 28.738 0.153 0.000 0.909 353 Q HN 0.376 nan 8.270 nan 0.000 0.420 354 Q N -1.111 118.633 119.800 -0.093 0.000 2.247 354 Q HA 0.136 4.474 4.340 -0.003 0.000 0.205 354 Q C 1.178 177.049 176.000 -0.215 0.000 0.896 354 Q CA 0.272 56.021 55.803 -0.091 0.000 0.950 354 Q CB 0.558 29.262 28.738 -0.056 0.000 1.054 354 Q HN 0.503 nan 8.270 nan 0.000 0.482 355 M N -2.021 117.266 119.600 -0.522 0.000 2.491 355 M HA 0.092 4.571 4.480 -0.003 0.000 0.259 355 M C 0.015 175.992 176.300 -0.539 0.000 1.163 355 M CA 0.045 54.930 55.300 -0.692 0.000 1.109 355 M CB 0.239 32.021 32.600 -1.363 0.000 1.353 355 M HN 0.103 nan 8.290 nan 0.000 0.500 356 W N 2.233 123.280 121.300 -0.421 0.000 2.293 356 W HA 0.085 4.744 4.660 -0.003 0.000 0.342 356 W C 0.159 176.708 176.519 0.050 0.000 1.274 356 W CA -0.347 56.944 57.345 -0.089 0.000 1.290 356 W CB 0.097 29.543 29.460 -0.023 0.000 1.176 356 W HN 0.027 nan 8.180 nan 0.000 0.570 357 I N 3.464 124.296 120.570 0.438 0.000 2.471 357 I HA 0.075 4.244 4.170 -0.003 0.000 0.286 357 I C 1.009 177.386 176.117 0.435 0.000 1.079 357 I CA -0.161 61.357 61.300 0.364 0.000 1.398 357 I CB 0.272 38.507 38.000 0.392 0.000 1.403 357 I HN 0.383 nan 8.210 nan 0.000 0.530 358 T N 1.860 116.573 114.554 0.264 0.000 2.936 358 T HA 0.294 4.642 4.350 -0.003 0.000 0.282 358 T C 0.820 175.497 174.700 -0.039 0.000 1.003 358 T CA -0.838 61.373 62.100 0.184 0.000 1.005 358 T CB 2.011 70.934 68.868 0.092 0.000 1.097 358 T HN 0.491 nan 8.240 nan 0.000 0.532 359 K N 0.486 120.841 120.400 -0.075 0.000 2.057 359 K HA -0.115 4.203 4.320 -0.003 0.000 0.207 359 K C 2.337 178.832 176.600 -0.174 0.000 1.049 359 K CA 1.692 57.799 56.287 -0.300 0.000 0.931 359 K CB -0.732 31.729 32.500 -0.066 0.000 0.714 359 K HN 0.672 nan 8.250 nan 0.000 0.440 360 Q N 0.607 120.363 119.800 -0.073 0.000 2.061 360 Q HA -0.148 4.191 4.340 -0.003 0.000 0.204 360 Q C 2.027 177.994 176.000 -0.055 0.000 0.984 360 Q CA 2.192 57.966 55.803 -0.048 0.000 0.846 360 Q CB -0.151 28.574 28.738 -0.021 0.000 0.902 360 Q HN 0.458 nan 8.270 nan 0.000 0.421 361 E N -0.854 119.323 120.200 -0.039 0.000 2.118 361 E HA -0.232 4.117 4.350 -0.003 0.000 0.195 361 E C 1.691 178.258 176.600 -0.055 0.000 0.992 361 E CA 1.208 57.594 56.400 -0.022 0.000 0.804 361 E CB -0.200 29.518 29.700 0.030 0.000 0.741 361 E HN 0.426 nan 8.360 nan 0.000 0.458 362 Y N 1.746 121.881 120.300 -0.274 0.000 2.263 362 Y HA -0.151 4.397 4.550 -0.003 0.000 0.292 362 Y C 1.514 177.280 175.900 -0.224 0.000 1.130 362 Y CA 1.421 59.321 58.100 -0.332 0.000 1.179 362 Y CB 0.147 38.098 38.460 -0.849 0.000 0.998 362 Y HN -0.069 nan 8.280 nan 0.000 0.532 363 D N 0.286 120.584 120.400 -0.171 0.000 2.219 363 D HA -0.175 4.463 4.640 -0.003 0.000 0.205 363 D C 1.455 177.648 176.300 -0.178 0.000 0.970 363 D CA 1.679 55.580 54.000 -0.165 0.000 0.851 363 D CB -0.311 40.450 40.800 -0.064 0.000 0.943 363 D HN 0.798 nan 8.370 nan 0.000 0.488 364 E N -0.432 119.681 120.200 -0.145 0.000 2.419 364 E HA 0.425 4.774 4.350 -0.003 0.000 0.190 364 E C 0.326 176.870 176.600 -0.093 0.000 1.040 364 E CA -0.342 55.999 56.400 -0.099 0.000 0.900 364 E CB 0.515 30.178 29.700 -0.062 0.000 1.054 364 E HN 0.091 nan 8.360 nan 0.000 0.462 365 A N -0.184 122.563 122.820 -0.122 0.000 2.973 365 A HA 0.852 5.170 4.320 -0.003 0.000 0.267 365 A C 0.238 177.724 177.584 -0.163 0.000 1.210 365 A CA -0.334 51.574 52.037 -0.215 0.000 0.749 365 A CB 0.941 19.778 19.000 -0.272 0.000 1.373 365 A HN 0.216 nan 8.150 nan 0.000 0.585 366 G N -1.718 106.964 108.800 -0.196 0.000 3.377 366 G HA2 0.598 4.557 3.960 -0.003 0.000 0.182 366 G HA3 0.598 4.557 3.960 -0.003 0.000 0.182 366 G C -2.898 171.858 174.900 -0.240 0.000 1.166 366 G CA -0.484 44.348 45.100 -0.447 0.000 0.771 366 G HN 0.531 nan 8.290 nan 0.000 0.701 367 P HA 0.298 nan 4.420 nan 0.000 0.213 367 P C -0.793 176.609 177.300 0.170 0.000 1.861 367 P CA -0.351 62.892 63.100 0.238 0.000 1.076 367 P CB 0.455 32.393 31.700 0.396 0.000 1.867 368 S N 1.062 116.857 115.700 0.158 0.000 2.777 368 S HA 0.168 4.636 4.470 -0.003 0.000 0.140 368 S C 0.750 175.482 174.600 0.221 0.000 1.233 368 S CA -0.510 57.843 58.200 0.254 0.000 1.157 368 S CB -0.596 62.875 63.200 0.451 0.000 1.600 368 S HN -0.041 nan 8.310 nan 0.000 0.432 369 I N 1.643 122.300 120.570 0.144 0.000 3.841 369 I HA -0.430 3.738 4.170 -0.003 0.000 0.154 369 I C 2.107 178.321 176.117 0.161 0.000 0.651 369 I CA 2.698 64.086 61.300 0.147 0.000 1.061 369 I CB -0.998 37.084 38.000 0.137 0.000 0.895 369 I HN 0.620 nan 8.210 nan 0.000 0.261 370 V N -0.749 119.253 119.914 0.145 0.000 2.343 370 V HA -0.306 3.813 4.120 -0.003 0.000 0.247 370 V C 2.191 178.337 176.094 0.088 0.000 1.051 370 V CA 2.522 64.842 62.300 0.033 0.000 1.036 370 V CB -1.287 30.485 31.823 -0.086 0.000 0.654 370 V HN 0.587 nan 8.190 nan 0.000 0.451 371 H N -0.345 118.867 119.070 0.236 0.000 2.436 371 H HA 0.056 4.611 4.556 -0.003 0.000 0.294 371 H C 2.438 177.952 175.328 0.310 0.000 1.048 371 H CA 1.286 57.507 56.048 0.288 0.000 1.353 371 H CB -0.127 29.699 29.762 0.106 0.000 1.414 371 H HN 0.272 nan 8.280 nan 0.000 0.536 372 R N 0.624 121.312 120.500 0.313 0.000 2.052 372 R HA -0.028 4.310 4.340 -0.003 0.000 0.226 372 R C 2.007 178.406 176.300 0.164 0.000 1.145 372 R CA 1.209 57.434 56.100 0.208 0.000 0.952 372 R CB 0.100 30.488 30.300 0.147 0.000 0.847 372 R HN 0.130 nan 8.270 nan 0.000 0.431 373 K N -0.787 119.680 120.400 0.111 0.000 2.365 373 K HA -0.013 4.306 4.320 -0.003 0.000 0.197 373 K C 1.133 177.711 176.600 -0.037 0.000 1.042 373 K CA 0.724 57.042 56.287 0.052 0.000 0.987 373 K CB 0.297 32.835 32.500 0.064 0.000 0.779 373 K HN 0.235 nan 8.250 nan 0.000 0.484 374 C N 0.156 119.322 119.300 -0.222 0.000 2.780 374 C HA 0.361 4.819 4.460 -0.003 0.000 0.267 374 C C 0.094 174.546 174.990 -0.896 0.000 1.266 374 C CA -0.670 57.886 59.018 -0.770 0.000 1.709 374 C CB -0.709 26.180 27.740 -1.418 0.000 1.975 374 C HN 0.206 nan 8.230 nan 0.000 0.582 375 F N 0.000 119.969 119.950 0.032 0.000 2.286 375 F HA 0.000 4.528 4.527 0.001 0.000 0.279 375 F CA 0.000 58.059 58.000 0.098 0.000 1.383 375 F CB 0.000 39.069 39.000 0.115 0.000 1.145 375 F HN 0.000 nan 8.300 nan 0.000 0.574