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 2fxu_1_A DATA FIRST_RESID 4 DATA SEQUENCE ETTALVCDNG SGLVKAGFAG DDAPRAVFPS IVGRPRHQGV XXXXXXXDSY DATA SEQUENCE VGDEAQSKRG ILTLKYPIEX 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 EAGPSIVH 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 0.000 176.389 176.600 -0.352 0.000 1.382 4 E CA 0.000 56.337 56.400 -0.105 0.000 0.976 4 E CB 0.000 29.779 29.700 0.132 0.000 0.812 5 T N -2.733 111.678 114.554 -0.238 0.000 3.105 5 T HA 0.175 4.521 4.350 -0.007 0.000 0.257 5 T C 0.444 175.118 174.700 -0.044 0.000 0.949 5 T CA 0.130 62.102 62.100 -0.213 0.000 0.959 5 T CB 0.086 68.900 68.868 -0.091 0.000 1.205 5 T HN 0.279 nan 8.240 nan 0.000 0.496 6 T N 3.541 118.219 114.554 0.206 0.000 2.928 6 T HA 0.565 4.911 4.350 -0.007 0.000 0.305 6 T C 0.590 175.539 174.700 0.415 0.000 1.035 6 T CA 0.021 62.297 62.100 0.292 0.000 1.145 6 T CB 0.581 69.614 68.868 0.275 0.000 0.963 6 T HN 0.659 nan 8.240 nan 0.000 0.545 7 A N 3.848 126.815 122.820 0.246 0.000 2.445 7 A HA 0.522 4.838 4.320 -0.007 0.000 0.242 7 A C 0.162 177.882 177.584 0.226 0.000 1.075 7 A CA -0.429 51.721 52.037 0.188 0.000 0.777 7 A CB -0.002 19.131 19.000 0.222 0.000 1.013 7 A HN 0.829 nan 8.150 nan 0.000 0.493 8 L N 1.634 122.941 121.223 0.139 0.000 2.334 8 L HA 0.618 4.954 4.340 -0.007 0.000 0.272 8 L C -0.736 176.176 176.870 0.070 0.000 1.020 8 L CA -0.920 53.943 54.840 0.039 0.000 0.812 8 L CB 1.748 43.797 42.059 -0.018 0.000 1.264 8 L HN 0.389 nan 8.230 nan 0.000 0.439 9 V N 1.208 121.139 119.914 0.028 0.000 2.483 9 V HA 0.292 4.407 4.120 -0.007 0.000 0.297 9 V C -0.803 175.359 176.094 0.114 0.000 1.027 9 V CA -0.528 61.737 62.300 -0.057 0.000 0.855 9 V CB 1.881 33.389 31.823 -0.526 0.000 0.995 9 V HN 0.878 nan 8.190 nan 0.000 0.424 10 C N 4.362 123.705 119.300 0.071 0.000 2.346 10 C HA 0.655 5.111 4.460 -0.007 0.000 0.326 10 C C -0.663 174.413 174.990 0.144 0.000 1.224 10 C CA -0.444 58.647 59.018 0.121 0.000 1.408 10 C CB 0.450 28.209 27.740 0.031 0.000 2.089 10 C HN 0.969 nan 8.230 nan 0.000 0.456 11 D N 4.757 125.276 120.400 0.198 0.000 2.472 11 D HA 0.284 4.920 4.640 -0.007 0.000 0.234 11 D C -0.399 175.958 176.300 0.095 0.000 1.088 11 D CA 0.058 54.153 54.000 0.157 0.000 0.882 11 D CB 0.379 41.314 40.800 0.225 0.000 1.037 11 D HN 0.588 nan 8.370 nan 0.000 0.520 12 N N 2.584 121.337 118.700 0.089 0.000 2.419 12 N HA 0.472 5.208 4.740 -0.007 0.000 0.264 12 N C 0.093 175.602 175.510 -0.003 0.000 1.031 12 N CA -0.245 52.818 53.050 0.023 0.000 0.951 12 N CB 1.884 40.398 38.487 0.044 0.000 1.101 12 N HN 0.468 nan 8.380 nan 0.000 0.488 13 G N 0.055 108.832 108.800 -0.037 0.000 2.597 13 G HA2 0.267 4.223 3.960 -0.007 0.000 0.317 13 G HA3 0.267 4.223 3.960 -0.007 0.000 0.317 13 G C 0.611 175.489 174.900 -0.036 0.000 1.230 13 G CA -0.422 44.662 45.100 -0.028 0.000 0.996 13 G HN 0.397 nan 8.290 nan 0.000 0.490 14 S N -0.331 115.352 115.700 -0.028 0.000 2.382 14 S HA -0.089 4.377 4.470 -0.007 0.000 0.228 14 S C 2.225 176.838 174.600 0.022 0.000 1.027 14 S CA 1.668 59.852 58.200 -0.026 0.000 0.991 14 S CB -0.147 63.015 63.200 -0.063 0.000 0.823 14 S HN 0.815 nan 8.310 nan 0.000 0.469 15 G N -0.040 108.764 108.800 0.008 0.000 2.641 15 G HA2 0.423 4.378 3.960 -0.007 0.000 0.207 15 G HA3 0.423 4.378 3.960 -0.007 0.000 0.207 15 G C 0.230 175.152 174.900 0.037 0.000 1.137 15 G CA -0.151 44.986 45.100 0.061 0.000 0.824 15 G HN 0.327 nan 8.290 nan 0.000 0.547 16 L N 1.053 122.254 121.223 -0.037 0.000 2.381 16 L HA 0.531 4.867 4.340 -0.007 0.000 0.268 16 L C -0.887 175.863 176.870 -0.201 0.000 0.997 16 L CA -1.042 53.729 54.840 -0.115 0.000 0.818 16 L CB 2.961 44.977 42.059 -0.071 0.000 1.310 16 L HN -0.219 nan 8.230 nan 0.000 0.416 17 V N 2.338 121.982 119.914 -0.449 0.000 2.465 17 V HA 0.314 4.430 4.120 -0.007 0.000 0.279 17 V C -0.244 175.585 176.094 -0.442 0.000 1.045 17 V CA -0.570 61.415 62.300 -0.526 0.000 0.938 17 V CB 1.392 32.621 31.823 -0.990 0.000 0.986 17 V HN 0.571 nan 8.190 nan 0.000 0.467 18 K N 3.942 124.237 120.400 -0.175 0.000 2.394 18 K HA 0.796 5.112 4.320 -0.007 0.000 0.260 18 K C -0.427 176.158 176.600 -0.024 0.000 0.967 18 K CA 0.061 56.274 56.287 -0.124 0.000 0.855 18 K CB 1.868 34.379 32.500 0.020 0.000 1.101 18 K HN 0.858 nan 8.250 nan 0.000 0.433 19 A N 1.642 124.391 122.820 -0.118 0.000 2.454 19 A HA 0.960 5.276 4.320 -0.007 0.000 0.302 19 A C -0.302 177.239 177.584 -0.071 0.000 1.079 19 A CA -0.204 51.856 52.037 0.038 0.000 0.731 19 A CB 1.715 20.727 19.000 0.020 0.000 1.299 19 A HN 0.703 nan 8.150 nan 0.000 0.413 20 G N -0.637 108.237 108.800 0.124 0.000 2.335 20 G HA2 0.502 4.458 3.960 -0.007 0.000 0.291 20 G HA3 0.502 4.458 3.960 -0.007 0.000 0.291 20 G C -1.720 173.186 174.900 0.011 0.000 1.261 20 G CA -0.677 44.413 45.100 -0.016 0.000 0.871 20 G HN 0.614 nan 8.290 nan 0.000 0.491 21 F N 1.577 121.756 119.950 0.380 0.000 2.436 21 F HA 0.663 5.186 4.527 -0.008 0.000 0.340 21 F C 1.015 176.985 175.800 0.282 0.000 1.113 21 F CA -0.153 58.000 58.000 0.256 0.000 1.022 21 F CB 2.069 41.158 39.000 0.148 0.000 1.128 21 F HN 0.658 nan 8.300 nan 0.000 0.466 22 A N 2.222 125.219 122.820 0.295 0.000 2.546 22 A HA 0.420 4.736 4.320 -0.007 0.000 0.243 22 A C 1.234 178.924 177.584 0.177 0.000 1.063 22 A CA 0.837 52.946 52.037 0.119 0.000 0.757 22 A CB -0.684 18.378 19.000 0.104 0.000 0.991 22 A HN 1.536 nan 8.150 nan 0.000 0.503 23 G N 2.126 111.001 108.800 0.126 0.000 2.232 23 G HA2 -0.183 3.773 3.960 -0.007 0.000 0.226 23 G HA3 -0.183 3.773 3.960 -0.007 0.000 0.226 23 G C -0.010 175.001 174.900 0.184 0.000 0.996 23 G CA 0.283 45.461 45.100 0.130 0.000 0.626 23 G HN 0.803 nan 8.290 nan 0.000 0.509 24 D N 0.901 121.487 120.400 0.310 0.000 2.360 24 D HA 0.430 5.066 4.640 -0.007 0.000 0.242 24 D C 0.776 177.278 176.300 0.337 0.000 1.184 24 D CA -0.260 53.917 54.000 0.296 0.000 0.930 24 D CB 0.586 41.577 40.800 0.320 0.000 1.161 24 D HN 0.159 nan 8.370 nan 0.000 0.447 25 D N -0.624 119.893 120.400 0.195 0.000 2.349 25 D HA 0.275 4.911 4.640 -0.007 0.000 0.214 25 D C 0.062 176.451 176.300 0.147 0.000 1.063 25 D CA 0.170 54.285 54.000 0.193 0.000 0.847 25 D CB 0.656 41.521 40.800 0.110 0.000 0.933 25 D HN 0.308 nan 8.370 nan 0.000 0.513 26 A N 1.265 124.050 122.820 -0.059 0.000 2.606 26 A HA 0.548 4.864 4.320 -0.007 0.000 0.293 26 A C -2.811 174.134 177.584 -1.065 0.000 1.082 26 A CA -1.261 50.510 52.037 -0.444 0.000 0.685 26 A CB 1.627 20.397 19.000 -0.384 0.000 1.284 26 A HN -0.244 nan 8.150 nan 0.000 0.408 27 P HA 0.181 nan 4.420 nan 0.000 0.271 27 P C 0.212 177.060 177.300 -0.753 0.000 1.220 27 P CA -0.169 61.992 63.100 -1.565 0.000 0.768 27 P CB 0.767 31.549 31.700 -1.530 0.000 0.848 28 R N 2.600 122.830 120.500 -0.449 0.000 2.240 28 R HA 0.298 4.634 4.340 -0.007 0.000 0.203 28 R C 0.434 176.648 176.300 -0.144 0.000 1.011 28 R CA 0.175 56.145 56.100 -0.217 0.000 1.007 28 R CB 0.094 30.362 30.300 -0.054 0.000 0.911 28 R HN 0.367 nan 8.270 nan 0.000 0.468 29 A N 1.437 124.170 122.820 -0.145 0.000 2.310 29 A HA 0.578 4.894 4.320 -0.007 0.000 0.304 29 A C -1.072 176.524 177.584 0.021 0.000 1.231 29 A CA -0.638 51.416 52.037 0.029 0.000 0.799 29 A CB 1.743 20.820 19.000 0.129 0.000 1.162 29 A HN 0.068 nan 8.150 nan 0.000 0.486 30 V N 3.903 123.860 119.914 0.073 0.000 2.482 30 V HA 0.737 4.853 4.120 -0.007 0.000 0.295 30 V C -0.887 175.299 176.094 0.153 0.000 1.026 30 V CA -0.371 61.925 62.300 -0.006 0.000 0.856 30 V CB 0.637 32.444 31.823 -0.026 0.000 1.001 30 V HN 0.915 nan 8.190 nan 0.000 0.424 31 F N 3.660 123.615 119.950 0.008 0.000 2.668 31 F HA 0.860 5.383 4.527 -0.007 0.000 0.309 31 F C -3.228 172.575 175.800 0.005 0.000 1.117 31 F CA -3.129 54.879 58.000 0.013 0.000 0.951 31 F CB 1.399 40.417 39.000 0.029 0.000 1.323 31 F HN 0.220 nan 8.300 nan 0.000 0.451 32 P HA 0.124 nan 4.420 nan 0.000 0.267 32 P C -0.468 176.854 177.300 0.036 0.000 1.205 32 P CA -0.008 63.129 63.100 0.062 0.000 0.765 32 P CB 0.870 32.607 31.700 0.063 0.000 0.828 33 S N 3.715 119.392 115.700 -0.037 0.000 4.175 33 S HA 0.235 4.701 4.470 -0.007 0.000 0.193 33 S C 0.636 175.162 174.600 -0.124 0.000 1.373 33 S CA -0.259 57.904 58.200 -0.061 0.000 0.908 33 S CB -1.423 61.750 63.200 -0.045 0.000 1.547 33 S HN 0.347 nan 8.310 nan 0.000 0.440 34 I N -1.917 118.553 120.570 -0.167 0.000 2.647 34 I HA 0.781 4.947 4.170 -0.007 0.000 0.295 34 I C -1.004 175.006 176.117 -0.179 0.000 1.078 34 I CA -1.253 59.852 61.300 -0.325 0.000 1.048 34 I CB 2.072 39.793 38.000 -0.465 0.000 1.239 34 I HN -0.130 nan 8.210 nan 0.000 0.421 35 V N 3.797 123.609 119.914 -0.169 0.000 2.540 35 V HA 0.816 4.932 4.120 -0.007 0.000 0.302 35 V C 0.387 176.439 176.094 -0.070 0.000 1.035 35 V CA -0.342 61.903 62.300 -0.092 0.000 0.873 35 V CB 1.749 33.532 31.823 -0.068 0.000 0.992 35 V HN 1.006 nan 8.190 nan 0.000 0.428 36 G N 3.868 112.662 108.800 -0.011 0.000 2.470 36 G HA2 0.745 4.701 3.960 -0.007 0.000 0.320 36 G HA3 0.745 4.701 3.960 -0.007 0.000 0.320 36 G C -0.842 174.108 174.900 0.083 0.000 1.245 36 G CA -0.713 44.395 45.100 0.015 0.000 0.935 36 G HN 0.622 nan 8.290 nan 0.000 0.476 37 R N 2.051 122.584 120.500 0.055 0.000 2.778 37 R HA 0.468 4.804 4.340 -0.007 0.000 0.277 37 R C -2.664 173.673 176.300 0.060 0.000 0.977 37 R CA -1.874 54.271 56.100 0.075 0.000 0.950 37 R CB 2.071 32.397 30.300 0.043 0.000 1.165 37 R HN 0.282 nan 8.270 nan 0.000 0.474 38 P HA -0.058 nan 4.420 nan 0.000 0.261 38 P C -0.525 176.793 177.300 0.030 0.000 1.183 38 P CA 0.477 63.602 63.100 0.041 0.000 0.761 38 P CB 0.468 32.195 31.700 0.046 0.000 0.785 39 R N 1.922 122.433 120.500 0.018 0.000 2.738 39 R HA 0.046 4.382 4.340 -0.007 0.000 0.275 39 R C 1.642 177.975 176.300 0.055 0.000 1.121 39 R CA -0.318 55.807 56.100 0.041 0.000 1.207 39 R CB -0.173 30.147 30.300 0.034 0.000 1.141 39 R HN 0.576 nan 8.270 nan 0.000 0.571 40 H N 0.477 119.548 119.070 0.002 0.000 2.353 40 H HA -0.222 4.329 4.556 -0.007 0.000 0.298 40 H C 1.971 177.299 175.328 0.000 0.000 1.103 40 H CA 2.316 58.365 56.048 0.003 0.000 1.293 40 H CB 0.186 29.950 29.762 0.002 0.000 1.372 40 H HN 0.459 nan 8.280 nan 0.000 0.501 41 Q N 0.209 119.961 119.800 -0.080 0.000 2.079 41 Q HA -0.011 4.325 4.340 -0.007 0.000 0.200 41 Q C 2.652 178.575 176.000 -0.128 0.000 0.974 41 Q CA 1.750 57.474 55.803 -0.132 0.000 0.840 41 Q CB -0.995 27.726 28.738 -0.028 0.000 0.898 41 Q HN 0.594 nan 8.270 nan 0.000 0.430 42 G N -0.461 108.291 108.800 -0.080 0.000 2.529 42 G HA2 -0.080 3.876 3.960 -0.007 0.000 0.219 42 G HA3 -0.080 3.876 3.960 -0.007 0.000 0.219 42 G C 0.174 175.031 174.900 -0.072 0.000 1.177 42 G CA 1.165 46.227 45.100 -0.064 0.000 0.773 42 G HN 0.435 nan 8.290 nan 0.000 0.573 52 S N -0.788 114.818 115.700 -0.157 0.000 2.537 52 S HA 0.709 5.175 4.470 -0.007 0.000 0.270 52 S C -1.725 172.679 174.600 -0.328 0.000 1.142 52 S CA -0.707 57.437 58.200 -0.094 0.000 0.870 52 S CB 1.240 64.402 63.200 -0.063 0.000 1.112 52 S HN 0.090 nan 8.310 nan 0.000 0.466 53 Y N 0.266 120.538 120.300 -0.047 0.000 2.545 53 Y HA 0.775 5.321 4.550 -0.007 0.000 0.348 53 Y C -0.352 175.463 175.900 -0.142 0.000 1.002 53 Y CA -0.935 57.120 58.100 -0.074 0.000 1.039 53 Y CB 2.330 40.751 38.460 -0.066 0.000 1.271 53 Y HN 0.689 nan 8.280 nan 0.000 0.467 54 V N 1.482 121.311 119.914 -0.142 0.000 2.789 54 V HA 0.799 4.915 4.120 -0.007 0.000 0.311 54 V C 0.363 176.196 176.094 -0.435 0.000 1.073 54 V CA -0.207 61.891 62.300 -0.337 0.000 0.921 54 V CB 1.244 32.748 31.823 -0.532 0.000 1.009 54 V HN 1.110 nan 8.190 nan 0.000 0.426 55 G N 3.696 112.392 108.800 -0.174 0.000 2.514 55 G HA2 -0.244 3.712 3.960 -0.007 0.000 0.265 55 G HA3 -0.244 3.712 3.960 -0.007 0.000 0.265 55 G C 0.487 175.379 174.900 -0.014 0.000 1.150 55 G CA 0.552 45.649 45.100 -0.005 0.000 0.959 55 G HN 0.639 nan 8.290 nan 0.000 0.556 56 D N 0.514 120.922 120.400 0.012 0.000 2.149 56 D HA -0.069 4.566 4.640 -0.007 0.000 0.198 56 D C 2.044 178.346 176.300 0.003 0.000 0.990 56 D CA 1.580 55.597 54.000 0.030 0.000 0.839 56 D CB -0.172 40.658 40.800 0.050 0.000 0.948 56 D HN 0.630 nan 8.370 nan 0.000 0.460 57 E N 0.549 120.748 120.200 -0.003 0.000 2.072 57 E HA -0.093 4.253 4.350 -0.007 0.000 0.190 57 E C 2.096 178.688 176.600 -0.013 0.000 0.982 57 E CA 0.699 57.114 56.400 0.024 0.000 0.803 57 E CB 0.088 29.859 29.700 0.118 0.000 0.755 57 E HN 0.144 nan 8.360 nan 0.000 0.453 58 A N 0.854 123.666 122.820 -0.014 0.000 1.883 58 A HA -0.282 4.034 4.320 -0.007 0.000 0.217 58 A C 2.108 179.652 177.584 -0.068 0.000 1.186 58 A CA 1.875 53.889 52.037 -0.039 0.000 0.624 58 A CB -0.683 18.291 19.000 -0.044 0.000 0.822 58 A HN 0.251 nan 8.150 nan 0.000 0.444 59 Q N 0.640 120.410 119.800 -0.049 0.000 2.061 59 Q HA -0.171 4.165 4.340 -0.007 0.000 0.204 59 Q C 2.260 178.239 176.000 -0.035 0.000 0.984 59 Q CA 2.719 58.500 55.803 -0.035 0.000 0.846 59 Q CB -0.376 28.358 28.738 -0.007 0.000 0.902 59 Q HN 0.773 nan 8.270 nan 0.000 0.421 60 S N -1.108 114.571 115.700 -0.035 0.000 2.436 60 S HA 0.016 4.482 4.470 -0.007 0.000 0.228 60 S C 1.313 175.870 174.600 -0.072 0.000 1.014 60 S CA 0.518 58.695 58.200 -0.038 0.000 0.950 60 S CB 0.030 63.216 63.200 -0.023 0.000 0.784 60 S HN 0.139 nan 8.310 nan 0.000 0.504 61 K N 1.912 122.240 120.400 -0.119 0.000 2.374 61 K HA 0.174 4.489 4.320 -0.007 0.000 0.196 61 K C 0.717 177.226 176.600 -0.151 0.000 1.023 61 K CA -0.139 56.038 56.287 -0.184 0.000 1.103 61 K CB -0.224 32.053 32.500 -0.373 0.000 0.848 61 K HN 0.711 nan 8.250 nan 0.000 0.528 62 R N 0.004 120.443 120.500 -0.102 0.000 2.640 62 R HA 0.156 4.492 4.340 -0.007 0.000 0.270 62 R C 0.662 176.927 176.300 -0.058 0.000 1.024 62 R CA 1.391 57.447 56.100 -0.073 0.000 1.085 62 R CB 0.095 30.365 30.300 -0.050 0.000 0.963 62 R HN 0.165 nan 8.270 nan 0.000 0.426 63 G N 2.959 111.732 108.800 -0.045 0.000 2.339 63 G HA2 -0.267 3.689 3.960 -0.007 0.000 0.209 63 G HA3 -0.267 3.689 3.960 -0.007 0.000 0.209 63 G C 0.598 175.474 174.900 -0.039 0.000 1.015 63 G CA 0.155 45.234 45.100 -0.034 0.000 0.635 63 G HN 0.780 nan 8.290 nan 0.000 0.499 64 I N -0.656 119.874 120.570 -0.066 0.000 4.050 64 I HA 0.654 4.820 4.170 -0.007 0.000 0.327 64 I C 0.143 176.221 176.117 -0.065 0.000 1.473 64 I CA -0.495 60.767 61.300 -0.064 0.000 1.124 64 I CB 0.234 38.182 38.000 -0.085 0.000 1.129 64 I HN 0.042 nan 8.210 nan 0.000 0.428 65 L N 1.250 122.436 121.223 -0.062 0.000 2.341 65 L HA 0.556 4.892 4.340 -0.007 0.000 0.267 65 L C 0.058 176.915 176.870 -0.021 0.000 1.009 65 L CA -0.845 53.969 54.840 -0.042 0.000 0.819 65 L CB 2.328 44.348 42.059 -0.065 0.000 1.323 65 L HN 0.153 nan 8.230 nan 0.000 0.425 66 T N 0.248 114.799 114.554 -0.005 0.000 2.728 66 T HA 0.543 4.889 4.350 -0.007 0.000 0.296 66 T C -0.368 174.320 174.700 -0.019 0.000 0.940 66 T CA -0.570 61.528 62.100 -0.003 0.000 1.013 66 T CB 0.295 69.169 68.868 0.010 0.000 0.912 66 T HN 0.293 nan 8.240 nan 0.000 0.484 67 L N 2.903 124.106 121.223 -0.034 0.000 2.289 67 L HA 0.661 4.997 4.340 -0.007 0.000 0.285 67 L C 0.107 176.925 176.870 -0.086 0.000 1.049 67 L CA -0.923 53.866 54.840 -0.084 0.000 0.804 67 L CB 1.698 43.689 42.059 -0.113 0.000 1.195 67 L HN 0.640 nan 8.230 nan 0.000 0.428 68 K N 2.297 122.614 120.400 -0.138 0.000 2.426 68 K HA 0.427 4.743 4.320 -0.007 0.000 0.251 68 K C -1.592 174.890 176.600 -0.196 0.000 0.941 68 K CA -0.478 55.761 56.287 -0.080 0.000 0.808 68 K CB 1.436 33.913 32.500 -0.039 0.000 1.265 68 K HN 0.179 nan 8.250 nan 0.000 0.432 69 Y N 4.448 124.717 120.300 -0.051 0.000 2.434 69 Y HA 0.252 4.798 4.550 -0.007 0.000 0.341 69 Y C -1.480 174.356 175.900 -0.106 0.000 0.965 69 Y CA -1.954 56.103 58.100 -0.073 0.000 1.205 69 Y CB 1.355 39.776 38.460 -0.064 0.000 1.121 69 Y HN 0.582 nan 8.280 nan 0.000 0.507 70 P HA -0.021 nan 4.420 nan 0.000 0.237 70 P C -0.083 177.105 177.300 -0.187 0.000 1.178 70 P CA 1.132 64.148 63.100 -0.141 0.000 0.766 70 P CB 0.772 32.339 31.700 -0.222 0.000 0.876 71 I N 0.041 120.544 120.570 -0.111 0.000 2.406 71 I HA 0.275 4.441 4.170 -0.007 0.000 0.290 71 I C 0.524 176.602 176.117 -0.065 0.000 0.999 71 I CA -0.697 60.530 61.300 -0.122 0.000 1.124 71 I CB 2.085 40.015 38.000 -0.117 0.000 1.289 71 I HN -0.198 nan 8.210 nan 0.000 0.441 75 I N 2.535 123.097 120.570 -0.013 0.000 2.359 75 I HA 0.450 4.615 4.170 -0.007 0.000 0.294 75 I C 0.335 176.383 176.117 -0.116 0.000 0.987 75 I CA -1.358 59.927 61.300 -0.025 0.000 1.225 75 I CB 1.355 39.359 38.000 0.006 0.000 1.366 75 I HN -0.039 nan 8.210 nan 0.000 0.466 76 I N 5.820 126.271 120.570 -0.198 0.000 2.587 76 I HA -0.014 4.151 4.170 -0.007 0.000 0.284 76 I C 1.422 177.216 176.117 -0.538 0.000 1.134 76 I CA 0.408 61.411 61.300 -0.495 0.000 1.410 76 I CB 0.595 38.059 38.000 -0.892 0.000 1.392 76 I HN 0.763 nan 8.210 nan 0.000 0.545 77 T N 0.658 114.924 114.554 -0.479 0.000 2.989 77 T HA 0.078 4.424 4.350 -0.007 0.000 0.250 77 T C 0.677 175.183 174.700 -0.322 0.000 0.981 77 T CA -0.217 61.702 62.100 -0.300 0.000 0.980 77 T CB 0.130 68.927 68.868 -0.118 0.000 1.133 77 T HN 0.426 nan 8.240 nan 0.000 0.489 78 N N 0.234 118.715 118.700 -0.365 0.000 2.609 78 N HA 0.254 4.990 4.740 -0.007 0.000 0.234 78 N C -0.393 174.971 175.510 -0.244 0.000 1.001 78 N CA -0.872 52.058 53.050 -0.199 0.000 0.926 78 N CB 0.402 38.825 38.487 -0.107 0.000 1.130 78 N HN 0.406 nan 8.380 nan 0.000 0.510 79 W N 1.690 122.996 121.300 0.010 0.000 2.436 79 W HA 0.001 4.658 4.660 -0.006 0.000 0.284 79 W C 1.489 178.024 176.519 0.028 0.000 1.225 79 W CA 0.129 57.488 57.345 0.022 0.000 1.271 79 W CB 0.299 29.801 29.460 0.069 0.000 1.114 79 W HN 0.429 nan 8.180 nan 0.000 0.559 80 D N 0.191 120.726 120.400 0.226 0.000 2.117 80 D HA -0.167 4.469 4.640 -0.007 0.000 0.197 80 D C 1.439 177.790 176.300 0.085 0.000 0.987 80 D CA 1.577 55.666 54.000 0.148 0.000 0.829 80 D CB -0.556 40.307 40.800 0.106 0.000 0.961 80 D HN 0.082 nan 8.370 nan 0.000 0.460 81 D N -0.430 119.984 120.400 0.022 0.000 2.183 81 D HA -0.080 4.556 4.640 -0.007 0.000 0.203 81 D C 1.868 178.120 176.300 -0.081 0.000 0.969 81 D CA 0.369 54.353 54.000 -0.027 0.000 0.842 81 D CB -0.158 40.607 40.800 -0.059 0.000 0.957 81 D HN 0.073 nan 8.370 nan 0.000 0.484 82 M N 0.637 120.143 119.600 -0.157 0.000 2.229 82 M HA -0.095 4.381 4.480 -0.007 0.000 0.264 82 M C 1.782 177.920 176.300 -0.270 0.000 1.063 82 M CA 1.379 56.445 55.300 -0.391 0.000 1.114 82 M CB -0.116 32.127 32.600 -0.595 0.000 1.387 82 M HN -0.045 nan 8.290 nan 0.000 0.420 83 E N -0.492 119.778 120.200 0.117 0.000 2.110 83 E HA -0.222 4.124 4.350 -0.007 0.000 0.193 83 E C 1.623 178.502 176.600 0.465 0.000 0.988 83 E CA 1.040 57.720 56.400 0.467 0.000 0.804 83 E CB 0.135 30.068 29.700 0.388 0.000 0.745 83 E HN 0.292 nan 8.360 nan 0.000 0.458 84 K N 0.605 121.143 120.400 0.231 0.000 2.057 84 K HA -0.119 4.197 4.320 -0.007 0.000 0.207 84 K C 2.172 178.908 176.600 0.226 0.000 1.049 84 K CA 0.914 57.324 56.287 0.205 0.000 0.931 84 K CB -0.462 32.082 32.500 0.074 0.000 0.714 84 K HN 0.333 nan 8.250 nan 0.000 0.440 85 I N -0.485 120.133 120.570 0.080 0.000 2.163 85 I HA -0.291 3.875 4.170 -0.007 0.000 0.243 85 I C 2.253 178.474 176.117 0.173 0.000 1.085 85 I CA 1.224 62.562 61.300 0.062 0.000 1.347 85 I CB -0.336 37.562 38.000 -0.169 0.000 1.044 85 I HN 0.205 nan 8.210 nan 0.000 0.408 86 W N 0.500 121.853 121.300 0.089 0.000 2.363 86 W HA -0.187 4.469 4.660 -0.007 0.000 0.296 86 W C 2.671 179.075 176.519 -0.191 0.000 1.212 86 W CA 1.190 58.399 57.345 -0.228 0.000 1.260 86 W CB -1.375 27.908 29.460 -0.295 0.000 1.131 86 W HN 0.349 nan 8.180 nan 0.000 0.530 87 H N -0.811 118.535 119.070 0.460 0.000 2.321 87 H HA -0.201 4.351 4.556 -0.007 0.000 0.300 87 H C 2.110 177.707 175.328 0.449 0.000 1.087 87 H CA 2.378 58.813 56.048 0.645 0.000 1.319 87 H CB -0.431 29.696 29.762 0.609 0.000 1.379 87 H HN 0.179 nan 8.280 nan 0.000 0.501 88 H N 0.064 119.325 119.070 0.319 0.000 2.353 88 H HA -0.091 4.461 4.556 -0.007 0.000 0.300 88 H C 2.090 177.405 175.328 -0.022 0.000 1.090 88 H CA 2.439 58.560 56.048 0.122 0.000 1.327 88 H CB -0.084 29.684 29.762 0.011 0.000 1.383 88 H HN 0.245 nan 8.280 nan 0.000 0.508 89 T N 0.229 114.811 114.554 0.047 0.000 2.652 89 T HA -0.173 4.172 4.350 -0.007 0.000 0.267 89 T C 1.596 176.151 174.700 -0.243 0.000 1.039 89 T CA 1.754 63.800 62.100 -0.090 0.000 1.153 89 T CB -0.477 68.309 68.868 -0.137 0.000 0.863 89 T HN 0.192 nan 8.240 nan 0.000 0.428 90 F N -0.051 119.792 119.950 -0.178 0.000 2.084 90 F HA 0.070 4.594 4.527 -0.006 0.000 0.296 90 F C 2.204 177.763 175.800 -0.402 0.000 1.111 90 F CA 0.705 58.479 58.000 -0.377 0.000 1.224 90 F CB -0.999 37.655 39.000 -0.577 0.000 0.991 90 F HN 0.178 nan 8.300 nan 0.000 0.471 91 Y N -0.283 119.977 120.300 -0.068 0.000 2.314 91 Y HA -0.016 4.530 4.550 -0.007 0.000 0.294 91 Y C 2.197 178.006 175.900 -0.152 0.000 1.119 91 Y CA 1.130 59.150 58.100 -0.133 0.000 1.179 91 Y CB -0.547 37.747 38.460 -0.277 0.000 1.025 91 Y HN 0.057 nan 8.280 nan 0.000 0.541 92 N N -0.688 117.931 118.700 -0.135 0.000 2.349 92 N HA -0.076 4.660 4.740 -0.007 0.000 0.180 92 N C 1.410 176.736 175.510 -0.307 0.000 1.024 92 N CA 0.746 53.625 53.050 -0.285 0.000 0.869 92 N CB 0.150 38.266 38.487 -0.619 0.000 1.022 92 N HN 0.295 nan 8.380 nan 0.000 0.433 93 E N 1.516 121.485 120.200 -0.385 0.000 2.024 93 E HA 0.054 4.399 4.350 -0.007 0.000 0.190 93 E C 2.183 178.717 176.600 -0.110 0.000 0.974 93 E CA 0.546 56.799 56.400 -0.246 0.000 0.810 93 E CB -0.235 29.329 29.700 -0.227 0.000 0.775 93 E HN 0.265 nan 8.360 nan 0.000 0.453 94 L N 0.320 121.474 121.223 -0.114 0.000 2.418 94 L HA 0.109 4.445 4.340 -0.007 0.000 0.218 94 L C 0.339 177.231 176.870 0.036 0.000 1.125 94 L CA 0.073 54.876 54.840 -0.062 0.000 0.835 94 L CB -0.157 41.752 42.059 -0.249 0.000 0.953 94 L HN 0.045 nan 8.230 nan 0.000 0.454 95 R N 0.666 121.152 120.500 -0.025 0.000 3.205 95 R HA -0.133 4.203 4.340 -0.007 0.000 0.249 95 R C -0.690 175.611 176.300 0.001 0.000 0.937 95 R CA 0.639 56.738 56.100 -0.001 0.000 0.641 95 R CB -2.134 28.182 30.300 0.027 0.000 1.114 95 R HN 0.342 nan 8.270 nan 0.000 0.451 96 V N -3.612 116.248 119.914 -0.091 0.000 3.074 96 V HA 0.927 5.043 4.120 -0.007 0.000 0.314 96 V C 0.073 176.008 176.094 -0.265 0.000 1.117 96 V CA -0.706 61.523 62.300 -0.118 0.000 1.014 96 V CB 2.425 34.070 31.823 -0.298 0.000 1.057 96 V HN 0.286 nan 8.190 nan 0.000 0.438 97 A N 2.866 125.611 122.820 -0.126 0.000 2.252 97 A HA 0.749 5.065 4.320 -0.007 0.000 0.309 97 A C -1.277 176.170 177.584 -0.229 0.000 1.285 97 A CA -1.572 50.339 52.037 -0.209 0.000 0.900 97 A CB 0.557 19.538 19.000 -0.031 0.000 1.157 97 A HN 0.804 nan 8.150 nan 0.000 0.536 98 P HA -0.197 nan 4.420 nan 0.000 0.220 98 P C 1.011 178.108 177.300 -0.338 0.000 1.148 98 P CA 1.201 63.846 63.100 -0.757 0.000 0.803 98 P CB 0.186 30.999 31.700 -1.479 0.000 0.782 99 E N 1.040 121.131 120.200 -0.181 0.000 2.463 99 E HA -0.181 4.165 4.350 -0.007 0.000 0.201 99 E C 1.023 177.559 176.600 -0.106 0.000 1.045 99 E CA 1.034 57.376 56.400 -0.097 0.000 0.872 99 E CB -0.635 29.045 29.700 -0.033 0.000 0.797 99 E HN 0.400 nan 8.360 nan 0.000 0.538 100 E N -0.086 120.043 120.200 -0.117 0.000 2.481 100 E HA 0.095 4.441 4.350 -0.007 0.000 0.198 100 E C -0.180 176.136 176.600 -0.473 0.000 1.027 100 E CA 0.022 56.272 56.400 -0.251 0.000 0.900 100 E CB 0.321 29.863 29.700 -0.265 0.000 0.993 100 E HN 0.339 nan 8.360 nan 0.000 0.482 101 H N 0.429 119.397 119.070 -0.170 0.000 2.744 101 H HA 0.264 4.816 4.556 -0.007 0.000 0.339 101 H C -2.625 172.556 175.328 -0.246 0.000 1.004 101 H CA -2.334 53.616 56.048 -0.162 0.000 1.257 101 H CB 1.703 31.411 29.762 -0.091 0.000 1.552 101 H HN -0.098 nan 8.280 nan 0.000 0.522 102 P HA 0.014 nan 4.420 nan 0.000 0.265 102 P C -0.388 176.711 177.300 -0.335 0.000 1.193 102 P CA 0.306 63.060 63.100 -0.576 0.000 0.765 102 P CB 0.622 31.545 31.700 -1.296 0.000 0.823 103 T N 4.131 118.600 114.554 -0.142 0.000 2.815 103 T HA 0.419 4.765 4.350 -0.007 0.000 0.289 103 T C -0.396 174.504 174.700 0.332 0.000 1.000 103 T CA -0.481 61.673 62.100 0.091 0.000 0.958 103 T CB 0.406 69.290 68.868 0.027 0.000 0.944 103 T HN 0.226 nan 8.240 nan 0.000 0.442 104 L N 5.406 126.867 121.223 0.396 0.000 2.264 104 L HA 0.633 4.969 4.340 -0.007 0.000 0.289 104 L C -1.120 175.831 176.870 0.135 0.000 1.044 104 L CA -0.557 54.484 54.840 0.334 0.000 0.807 104 L CB 0.293 42.478 42.059 0.209 0.000 1.192 104 L HN 0.561 nan 8.230 nan 0.000 0.425 105 L N 3.721 125.014 121.223 0.116 0.000 2.322 105 L HA 0.678 5.014 4.340 -0.007 0.000 0.269 105 L C 0.196 177.117 176.870 0.084 0.000 1.012 105 L CA -0.711 54.172 54.840 0.072 0.000 0.815 105 L CB 2.158 44.235 42.059 0.030 0.000 1.295 105 L HN 0.628 nan 8.230 nan 0.000 0.438 106 T N -1.819 112.791 114.554 0.093 0.000 2.932 106 T HA 0.693 5.039 4.350 -0.007 0.000 0.289 106 T C -0.753 173.995 174.700 0.080 0.000 1.039 106 T CA -0.740 61.399 62.100 0.065 0.000 1.024 106 T CB 2.229 71.123 68.868 0.043 0.000 1.090 106 T HN 0.773 nan 8.240 nan 0.000 0.496 107 E N 0.590 120.817 120.200 0.045 0.000 2.416 107 E HA 0.670 5.016 4.350 -0.007 0.000 0.273 107 E C -0.774 175.823 176.600 -0.006 0.000 0.935 107 E CA -1.635 54.792 56.400 0.045 0.000 0.784 107 E CB 1.701 31.440 29.700 0.064 0.000 1.301 107 E HN 0.875 nan 8.360 nan 0.000 0.454 108 A N 1.714 124.526 122.820 -0.014 0.000 2.386 108 A HA 0.442 4.758 4.320 -0.007 0.000 0.248 108 A C -2.243 175.250 177.584 -0.152 0.000 1.082 108 A CA -1.199 50.785 52.037 -0.088 0.000 0.789 108 A CB -0.449 18.535 19.000 -0.027 0.000 1.025 108 A HN 0.483 nan 8.150 nan 0.000 0.490 109 P HA 0.217 nan 4.420 nan 0.000 0.266 109 P C 0.086 177.281 177.300 -0.175 0.000 1.195 109 P CA 0.339 63.259 63.100 -0.300 0.000 0.768 109 P CB 0.148 31.525 31.700 -0.538 0.000 0.838 110 L N -1.763 119.418 121.223 -0.070 0.000 4.232 110 L HA -0.279 4.057 4.340 -0.007 0.000 0.415 110 L C 0.477 177.358 176.870 0.018 0.000 1.168 110 L CA -0.014 54.821 54.840 -0.008 0.000 0.966 110 L CB -2.069 40.002 42.059 0.019 0.000 2.052 110 L HN 0.484 nan 8.230 nan 0.000 0.887 111 N N 1.816 120.527 118.700 0.018 0.000 2.468 111 N HA 0.279 5.015 4.740 -0.007 0.000 0.265 111 N C -1.990 173.564 175.510 0.073 0.000 1.199 111 N CA -0.956 52.128 53.050 0.057 0.000 0.928 111 N CB 0.720 39.249 38.487 0.070 0.000 1.059 111 N HN -0.023 nan 8.380 nan 0.000 0.467 112 P HA 0.023 nan 4.420 nan 0.000 0.268 112 P C 0.385 177.748 177.300 0.104 0.000 1.208 112 P CA -0.047 63.102 63.100 0.082 0.000 0.777 112 P CB 0.583 32.341 31.700 0.096 0.000 0.875 113 K N 1.661 122.095 120.400 0.057 0.000 2.097 113 K HA -0.151 4.164 4.320 -0.007 0.000 0.206 113 K C 1.870 178.603 176.600 0.221 0.000 1.049 113 K CA 1.787 58.126 56.287 0.086 0.000 0.933 113 K CB -0.638 31.738 32.500 -0.208 0.000 0.717 113 K HN 0.473 nan 8.250 nan 0.000 0.442 114 A N 2.183 125.089 122.820 0.144 0.000 2.019 114 A HA -0.210 4.106 4.320 -0.007 0.000 0.219 114 A C 2.023 179.690 177.584 0.139 0.000 1.164 114 A CA 1.538 53.653 52.037 0.129 0.000 0.644 114 A CB -0.507 18.547 19.000 0.090 0.000 0.805 114 A HN 0.304 nan 8.150 nan 0.000 0.449 115 N N -0.040 118.784 118.700 0.206 0.000 2.135 115 N HA -0.147 4.589 4.740 -0.007 0.000 0.186 115 N C 1.973 177.671 175.510 0.313 0.000 1.027 115 N CA 1.329 54.573 53.050 0.324 0.000 0.849 115 N CB -0.354 38.340 38.487 0.346 0.000 1.002 115 N HN 0.566 nan 8.380 nan 0.000 0.425 116 R N 0.977 121.629 120.500 0.253 0.000 2.127 116 R HA -0.079 4.257 4.340 -0.007 0.000 0.238 116 R C 1.677 178.057 176.300 0.135 0.000 1.134 116 R CA 1.314 57.538 56.100 0.207 0.000 0.975 116 R CB 0.047 30.462 30.300 0.192 0.000 0.865 116 R HN 0.389 nan 8.270 nan 0.000 0.447 117 E N -0.060 120.212 120.200 0.120 0.000 2.072 117 E HA -0.200 4.146 4.350 -0.007 0.000 0.190 117 E C 1.891 178.504 176.600 0.022 0.000 0.982 117 E CA 1.007 57.439 56.400 0.053 0.000 0.803 117 E CB 0.036 29.781 29.700 0.074 0.000 0.755 117 E HN 0.079 nan 8.360 nan 0.000 0.453 118 K N 1.027 121.380 120.400 -0.078 0.000 2.097 118 K HA -0.093 4.223 4.320 -0.007 0.000 0.206 118 K C 1.959 178.496 176.600 -0.106 0.000 1.049 118 K CA 1.166 57.273 56.287 -0.301 0.000 0.933 118 K CB -0.059 31.870 32.500 -0.952 0.000 0.717 118 K HN 0.034 nan 8.250 nan 0.000 0.442 119 M N -0.406 119.290 119.600 0.159 0.000 2.082 119 M HA -0.208 4.268 4.480 -0.007 0.000 0.258 119 M C 1.979 178.325 176.300 0.076 0.000 1.069 119 M CA 2.269 57.782 55.300 0.355 0.000 1.102 119 M CB -0.660 32.170 32.600 0.385 0.000 1.336 119 M HN 0.115 nan 8.290 nan 0.000 0.404 120 T N -0.332 114.241 114.554 0.033 0.000 2.708 120 T HA -0.224 4.122 4.350 -0.007 0.000 0.266 120 T C 1.753 176.423 174.700 -0.048 0.000 1.037 120 T CA 1.543 63.622 62.100 -0.036 0.000 1.146 120 T CB -0.341 68.576 68.868 0.081 0.000 0.865 120 T HN 0.464 nan 8.240 nan 0.000 0.435 121 Q N 0.280 120.122 119.800 0.069 0.000 2.096 121 Q HA -0.109 4.227 4.340 -0.007 0.000 0.204 121 Q C 2.245 178.282 176.000 0.062 0.000 0.982 121 Q CA 1.468 57.345 55.803 0.124 0.000 0.850 121 Q CB -0.302 28.519 28.738 0.137 0.000 0.901 121 Q HN 0.550 nan 8.270 nan 0.000 0.422 122 I N -0.128 120.492 120.570 0.082 0.000 2.286 122 I HA -0.265 3.901 4.170 -0.007 0.000 0.245 122 I C 2.358 178.565 176.117 0.151 0.000 1.104 122 I CA 0.554 61.953 61.300 0.165 0.000 1.397 122 I CB -0.211 38.027 38.000 0.397 0.000 1.072 122 I HN 0.324 nan 8.210 nan 0.000 0.417 123 M N -0.047 119.546 119.600 -0.012 0.000 2.080 123 M HA -0.198 4.278 4.480 -0.007 0.000 0.260 123 M C 2.370 178.571 176.300 -0.166 0.000 1.068 123 M CA 2.106 57.331 55.300 -0.126 0.000 1.109 123 M CB -1.019 31.287 32.600 -0.491 0.000 1.342 123 M HN 0.135 nan 8.290 nan 0.000 0.405 124 F N 0.531 120.367 119.950 -0.191 0.000 2.149 124 F HA -0.089 4.434 4.527 -0.006 0.000 0.294 124 F C 2.449 178.179 175.800 -0.117 0.000 1.095 124 F CA 1.150 58.992 58.000 -0.264 0.000 1.276 124 F CB -0.785 37.757 39.000 -0.763 0.000 1.023 124 F HN 0.272 nan 8.300 nan 0.000 0.480 125 E N -1.115 119.149 120.200 0.107 0.000 2.170 125 E HA -0.064 4.282 4.350 -0.007 0.000 0.191 125 E C 1.899 178.512 176.600 0.021 0.000 0.981 125 E CA 1.452 57.914 56.400 0.103 0.000 0.830 125 E CB -0.168 29.613 29.700 0.135 0.000 0.775 125 E HN 0.288 nan 8.360 nan 0.000 0.470 126 T N 0.075 114.599 114.554 -0.050 0.000 2.953 126 T HA 0.037 4.383 4.350 -0.007 0.000 0.247 126 T C 1.139 175.636 174.700 -0.339 0.000 1.029 126 T CA 0.554 62.501 62.100 -0.256 0.000 1.144 126 T CB -0.036 68.555 68.868 -0.461 0.000 0.870 126 T HN 0.033 nan 8.240 nan 0.000 0.446 127 F N 1.186 121.183 119.950 0.078 0.000 2.746 127 F HA 0.368 4.891 4.527 -0.006 0.000 0.297 127 F C 1.209 176.970 175.800 -0.066 0.000 1.113 127 F CA -0.510 57.497 58.000 0.012 0.000 1.367 127 F CB -0.474 38.507 39.000 -0.033 0.000 1.111 127 F HN 0.043 nan 8.300 nan 0.000 0.590 128 N N 0.675 119.440 118.700 0.107 0.000 2.725 128 N HA -0.187 4.549 4.740 -0.007 0.000 0.249 128 N C -0.233 175.308 175.510 0.051 0.000 1.103 128 N CA 0.645 53.752 53.050 0.095 0.000 0.707 128 N CB -1.455 37.074 38.487 0.070 0.000 1.043 128 N HN 0.129 nan 8.380 nan 0.000 0.553 129 V N -2.102 117.797 119.914 -0.025 0.000 2.901 129 V HA 0.213 4.329 4.120 -0.007 0.000 0.307 129 V C -0.485 175.628 176.094 0.031 0.000 1.084 129 V CA -0.249 61.983 62.300 -0.114 0.000 1.184 129 V CB 0.645 32.306 31.823 -0.270 0.000 0.941 129 V HN 0.089 nan 8.190 nan 0.000 0.493 130 P HA 0.164 nan 4.420 nan 0.000 0.221 130 P C 0.340 177.703 177.300 0.106 0.000 1.150 130 P CA 1.781 64.893 63.100 0.020 0.000 0.800 130 P CB 0.307 31.951 31.700 -0.093 0.000 0.787 131 A N -1.075 121.759 122.820 0.023 0.000 2.608 131 A HA 0.742 5.058 4.320 -0.007 0.000 0.292 131 A C -1.053 176.521 177.584 -0.017 0.000 1.066 131 A CA -0.553 51.538 52.037 0.091 0.000 0.676 131 A CB 1.025 19.959 19.000 -0.109 0.000 1.277 131 A HN 0.075 nan 8.150 nan 0.000 0.413 132 M N -0.446 119.287 119.600 0.222 0.000 3.008 132 M HA 0.883 5.359 4.480 -0.007 0.000 0.271 132 M C -1.221 175.419 176.300 0.568 0.000 1.265 132 M CA -0.703 54.780 55.300 0.304 0.000 0.817 132 M CB 1.077 33.582 32.600 -0.158 0.000 1.638 132 M HN 1.285 nan 8.290 nan 0.000 0.479 133 Y N -0.621 119.861 120.300 0.303 0.000 2.558 133 Y HA 0.777 5.323 4.550 -0.007 0.000 0.333 133 Y C -2.181 173.788 175.900 0.116 0.000 1.125 133 Y CA -0.989 57.225 58.100 0.190 0.000 1.039 133 Y CB 2.009 40.558 38.460 0.147 0.000 1.331 133 Y HN 0.757 nan 8.280 nan 0.000 0.456 134 V N 4.704 124.407 119.914 -0.352 0.000 2.444 134 V HA 0.870 4.986 4.120 -0.007 0.000 0.294 134 V C -0.427 175.508 176.094 -0.265 0.000 1.022 134 V CA -0.379 61.815 62.300 -0.177 0.000 0.850 134 V CB 1.072 32.839 31.823 -0.095 0.000 0.992 134 V HN 0.889 nan 8.190 nan 0.000 0.426 135 A N 5.532 128.350 122.820 -0.003 0.000 2.337 135 A HA 0.866 5.182 4.320 -0.007 0.000 0.329 135 A C -0.500 177.087 177.584 0.004 0.000 1.146 135 A CA -0.700 51.380 52.037 0.073 0.000 0.800 135 A CB 0.838 19.932 19.000 0.157 0.000 1.220 135 A HN 0.790 nan 8.150 nan 0.000 0.472 136 I N 2.335 122.893 120.570 -0.021 0.000 2.471 136 I HA 0.006 4.172 4.170 -0.007 0.000 0.286 136 I C 1.375 177.433 176.117 -0.098 0.000 1.079 136 I CA 0.033 61.297 61.300 -0.059 0.000 1.398 136 I CB 1.093 39.054 38.000 -0.065 0.000 1.403 136 I HN 0.908 nan 8.210 nan 0.000 0.530 137 Q N 4.705 124.457 119.800 -0.081 0.000 2.045 137 Q HA -0.246 4.089 4.340 -0.007 0.000 0.206 137 Q C 2.273 178.210 176.000 -0.106 0.000 0.991 137 Q CA 2.326 58.085 55.803 -0.074 0.000 0.851 137 Q CB -0.187 28.526 28.738 -0.042 0.000 0.911 137 Q HN 0.909 nan 8.270 nan 0.000 0.418 138 A N 0.076 122.825 122.820 -0.118 0.000 1.972 138 A HA -0.128 4.188 4.320 -0.007 0.000 0.219 138 A C 2.300 179.781 177.584 -0.173 0.000 1.169 138 A CA 1.343 53.312 52.037 -0.112 0.000 0.635 138 A CB -0.543 18.399 19.000 -0.097 0.000 0.810 138 A HN 0.231 nan 8.150 nan 0.000 0.446 139 V N 0.045 119.812 119.914 -0.245 0.000 2.453 139 V HA -0.212 3.904 4.120 -0.007 0.000 0.247 139 V C 2.493 178.176 176.094 -0.685 0.000 1.048 139 V CA 1.648 63.686 62.300 -0.437 0.000 1.049 139 V CB -0.776 30.783 31.823 -0.441 0.000 0.672 139 V HN 0.563 nan 8.190 nan 0.000 0.457 140 L N -0.063 120.874 121.223 -0.476 0.000 2.079 140 L HA -0.175 4.161 4.340 -0.007 0.000 0.210 140 L C 2.640 179.397 176.870 -0.188 0.000 1.081 140 L CA 1.648 56.278 54.840 -0.350 0.000 0.752 140 L CB -0.637 41.312 42.059 -0.183 0.000 0.896 140 L HN 0.314 nan 8.230 nan 0.000 0.433 141 S N 0.000 115.619 115.700 -0.136 0.000 2.382 141 S HA -0.181 4.285 4.470 -0.007 0.000 0.228 141 S C 1.858 176.435 174.600 -0.039 0.000 1.027 141 S CA 1.181 59.348 58.200 -0.054 0.000 0.991 141 S CB -0.296 62.882 63.200 -0.037 0.000 0.823 141 S HN 0.246 nan 8.310 nan 0.000 0.469 142 L N 0.800 121.970 121.223 -0.089 0.000 2.017 142 L HA -0.113 4.223 4.340 -0.007 0.000 0.208 142 L C 1.997 178.924 176.870 0.095 0.000 1.073 142 L CA 1.764 56.593 54.840 -0.018 0.000 0.745 142 L CB -0.692 41.339 42.059 -0.048 0.000 0.894 142 L HN 0.245 nan 8.230 nan 0.000 0.432 143 Y N -0.125 120.132 120.300 -0.071 0.000 2.224 143 Y HA -0.138 4.408 4.550 -0.007 0.000 0.289 143 Y C 2.615 178.477 175.900 -0.064 0.000 1.146 143 Y CA 0.571 58.619 58.100 -0.086 0.000 1.182 143 Y CB -1.626 36.760 38.460 -0.123 0.000 0.983 143 Y HN 0.314 nan 8.280 nan 0.000 0.524 144 A N -0.298 122.589 122.820 0.112 0.000 2.019 144 A HA -0.146 4.170 4.320 -0.007 0.000 0.219 144 A C 2.326 179.944 177.584 0.056 0.000 1.164 144 A CA 1.767 53.844 52.037 0.066 0.000 0.644 144 A CB -0.858 18.178 19.000 0.060 0.000 0.805 144 A HN 0.441 nan 8.150 nan 0.000 0.449 145 S N -1.885 113.848 115.700 0.056 0.000 2.593 145 S HA 0.379 4.845 4.470 -0.007 0.000 0.217 145 S C 1.300 175.921 174.600 0.036 0.000 0.966 145 S CA 1.014 59.240 58.200 0.044 0.000 0.914 145 S CB -0.354 62.871 63.200 0.041 0.000 0.776 145 S HN 1.911 nan 8.310 nan 0.000 0.523 146 G N 0.951 109.772 108.800 0.034 0.000 2.136 146 G HA2 -0.231 3.725 3.960 -0.007 0.000 0.242 146 G HA3 -0.231 3.725 3.960 -0.007 0.000 0.242 146 G C -0.028 174.874 174.900 0.003 0.000 0.989 146 G CA -0.058 45.047 45.100 0.007 0.000 0.682 146 G HN 0.620 nan 8.290 nan 0.000 0.522 147 R N -0.909 119.612 120.500 0.034 0.000 2.803 147 R HA 0.682 5.018 4.340 -0.007 0.000 0.276 147 R C 1.241 177.579 176.300 0.063 0.000 0.978 147 R CA -0.075 56.044 56.100 0.032 0.000 0.939 147 R CB 1.301 31.627 30.300 0.042 0.000 1.179 147 R HN 0.281 nan 8.270 nan 0.000 0.472 148 T N -3.413 111.149 114.554 0.013 0.000 3.003 148 T HA 0.151 4.497 4.350 -0.007 0.000 0.261 148 T C 0.374 175.075 174.700 0.002 0.000 1.003 148 T CA 0.020 62.131 62.100 0.018 0.000 0.917 148 T CB 0.546 69.361 68.868 -0.088 0.000 1.084 148 T HN 0.389 nan 8.240 nan 0.000 0.522 149 T N 1.146 115.702 114.554 0.003 0.000 2.848 149 T HA 0.739 5.085 4.350 -0.007 0.000 0.285 149 T C -0.149 174.579 174.700 0.046 0.000 0.995 149 T CA -0.232 61.884 62.100 0.027 0.000 0.970 149 T CB 1.613 70.490 68.868 0.015 0.000 0.976 149 T HN 0.709 nan 8.240 nan 0.000 0.441 150 G N 1.500 110.332 108.800 0.053 0.000 2.324 150 G HA2 0.450 4.406 3.960 -0.007 0.000 0.293 150 G HA3 0.450 4.406 3.960 -0.007 0.000 0.293 150 G C -2.168 172.742 174.900 0.018 0.000 1.297 150 G CA -0.810 44.313 45.100 0.038 0.000 0.853 150 G HN 0.838 nan 8.290 nan 0.000 0.535 151 I N 0.654 121.227 120.570 0.005 0.000 2.418 151 I HA 0.648 4.814 4.170 -0.007 0.000 0.287 151 I C -0.671 175.444 176.117 -0.004 0.000 1.008 151 I CA -1.026 60.265 61.300 -0.015 0.000 1.104 151 I CB 1.605 39.578 38.000 -0.045 0.000 1.264 151 I HN 0.345 nan 8.210 nan 0.000 0.438 152 V N 7.818 127.725 119.914 -0.012 0.000 2.481 152 V HA 0.312 4.428 4.120 -0.007 0.000 0.286 152 V C -0.252 175.845 176.094 0.004 0.000 1.042 152 V CA -0.646 61.650 62.300 -0.005 0.000 0.928 152 V CB 1.623 33.432 31.823 -0.024 0.000 0.986 152 V HN 0.549 nan 8.190 nan 0.000 0.462 153 L N 4.499 125.731 121.223 0.015 0.000 2.277 153 L HA 0.600 4.936 4.340 -0.007 0.000 0.284 153 L C -0.638 176.243 176.870 0.019 0.000 1.028 153 L CA 0.188 55.038 54.840 0.018 0.000 0.835 153 L CB 1.052 43.123 42.059 0.020 0.000 1.215 153 L HN 0.650 nan 8.230 nan 0.000 0.425 154 D N 2.799 123.217 120.400 0.030 0.000 2.381 154 D HA 0.451 5.087 4.640 -0.007 0.000 0.235 154 D C -1.300 175.019 176.300 0.031 0.000 1.068 154 D CA 0.127 54.145 54.000 0.031 0.000 0.832 154 D CB 1.564 42.387 40.800 0.038 0.000 1.101 154 D HN 0.407 nan 8.370 nan 0.000 0.515 155 S N 2.410 118.115 115.700 0.009 0.000 2.707 155 S HA 0.756 5.221 4.470 -0.007 0.000 0.303 155 S C 0.057 174.651 174.600 -0.011 0.000 1.132 155 S CA -0.426 57.771 58.200 -0.005 0.000 1.046 155 S CB 0.808 64.002 63.200 -0.010 0.000 1.004 155 S HN 0.510 nan 8.310 nan 0.000 0.483 156 G N 2.539 111.329 108.800 -0.016 0.000 3.247 156 G HA2 0.288 4.244 3.960 -0.007 0.000 0.163 156 G HA3 0.288 4.244 3.960 -0.007 0.000 0.163 156 G C 0.096 174.975 174.900 -0.036 0.000 1.206 156 G CA -0.155 44.929 45.100 -0.026 0.000 0.918 156 G HN 0.605 nan 8.290 nan 0.000 0.625 157 D N -1.462 118.911 120.400 -0.044 0.000 2.271 157 D HA 0.143 4.779 4.640 -0.007 0.000 0.206 157 D C 2.083 178.334 176.300 -0.081 0.000 0.967 157 D CA 1.458 55.422 54.000 -0.060 0.000 0.867 157 D CB 0.115 40.877 40.800 -0.063 0.000 0.960 157 D HN 0.364 nan 8.370 nan 0.000 0.509 158 G N -0.803 107.951 108.800 -0.077 0.000 2.727 158 G HA2 0.320 4.276 3.960 -0.007 0.000 0.207 158 G HA3 0.320 4.276 3.960 -0.007 0.000 0.207 158 G C -0.170 174.680 174.900 -0.083 0.000 1.060 158 G CA 0.124 45.169 45.100 -0.092 0.000 0.814 158 G HN 0.183 nan 8.290 nan 0.000 0.576 159 V N 0.142 120.014 119.914 -0.071 0.000 3.120 159 V HA 0.717 4.833 4.120 -0.007 0.000 0.303 159 V C -1.453 174.574 176.094 -0.112 0.000 1.238 159 V CA -0.399 61.834 62.300 -0.111 0.000 1.008 159 V CB 2.424 34.191 31.823 -0.094 0.000 1.064 159 V HN 0.044 nan 8.190 nan 0.000 0.434 160 T N 3.719 118.151 114.554 -0.204 0.000 2.824 160 T HA 0.707 5.053 4.350 -0.007 0.000 0.282 160 T C -1.364 173.154 174.700 -0.303 0.000 0.993 160 T CA -0.244 61.760 62.100 -0.160 0.000 0.967 160 T CB 1.052 69.845 68.868 -0.126 0.000 0.960 160 T HN 0.797 nan 8.240 nan 0.000 0.441 161 H N 1.258 120.302 119.070 -0.044 0.000 2.690 161 H HA 0.502 5.054 4.556 -0.007 0.000 0.368 161 H C -0.570 174.731 175.328 -0.046 0.000 1.150 161 H CA -0.829 55.192 56.048 -0.044 0.000 1.174 161 H CB 1.232 30.970 29.762 -0.040 0.000 1.684 161 H HN 0.480 nan 8.280 nan 0.000 0.538 162 N N 1.007 119.753 118.700 0.077 0.000 2.424 162 N HA 0.448 5.184 4.740 -0.007 0.000 0.271 162 N C -1.408 174.111 175.510 0.014 0.000 0.985 162 N CA -0.563 52.501 53.050 0.023 0.000 0.921 162 N CB 1.962 40.439 38.487 -0.016 0.000 1.149 162 N HN 0.151 nan 8.380 nan 0.000 0.492 163 V N 3.312 123.220 119.914 -0.010 0.000 2.398 163 V HA 0.424 4.540 4.120 -0.007 0.000 0.282 163 V C -2.272 173.796 176.094 -0.044 0.000 1.014 163 V CA -1.644 60.634 62.300 -0.037 0.000 0.838 163 V CB 1.318 33.110 31.823 -0.053 0.000 1.018 163 V HN 0.608 nan 8.190 nan 0.000 0.432 164 P HA 0.525 nan 4.420 nan 0.000 0.279 164 P C -0.778 176.520 177.300 -0.004 0.000 1.239 164 P CA -0.130 62.943 63.100 -0.045 0.000 0.789 164 P CB 1.500 33.149 31.700 -0.087 0.000 0.933 165 I N 2.889 123.482 120.570 0.039 0.000 2.607 165 I HA 0.340 4.506 4.170 -0.007 0.000 0.290 165 I C -1.113 175.101 176.117 0.161 0.000 1.129 165 I CA -0.885 60.461 61.300 0.077 0.000 1.042 165 I CB 2.267 40.276 38.000 0.015 0.000 1.242 165 I HN 0.283 nan 8.210 nan 0.000 0.421 166 Y N 5.434 125.771 120.300 0.061 0.000 2.346 166 Y HA 0.324 4.870 4.550 -0.007 0.000 0.332 166 Y C 0.257 176.223 175.900 0.110 0.000 0.985 166 Y CA -0.645 57.499 58.100 0.074 0.000 1.112 166 Y CB 1.143 39.648 38.460 0.075 0.000 1.170 166 Y HN 0.653 nan 8.280 nan 0.000 0.447 167 E N 4.414 124.386 120.200 -0.379 0.000 2.360 167 E HA -0.274 4.072 4.350 -0.007 0.000 0.238 167 E C 0.971 177.536 176.600 -0.058 0.000 1.186 167 E CA 1.391 57.611 56.400 -0.299 0.000 0.719 167 E CB -1.447 27.978 29.700 -0.457 0.000 1.236 167 E HN 1.300 nan 8.360 nan 0.000 0.386 168 G N -1.323 107.427 108.800 -0.082 0.000 2.218 168 G HA2 -0.300 3.656 3.960 -0.007 0.000 0.216 168 G HA3 -0.300 3.656 3.960 -0.007 0.000 0.216 168 G C -0.205 174.360 174.900 -0.558 0.000 0.994 168 G CA 0.159 45.104 45.100 -0.257 0.000 0.637 168 G HN 0.228 nan 8.290 nan 0.000 0.505 169 Y N 0.677 121.052 120.300 0.125 0.000 2.477 169 Y HA 0.718 5.265 4.550 -0.006 0.000 0.347 169 Y C 0.560 176.509 175.900 0.081 0.000 0.981 169 Y CA -0.547 57.613 58.100 0.100 0.000 1.033 169 Y CB 1.892 40.416 38.460 0.105 0.000 1.245 169 Y HN 0.467 nan 8.280 nan 0.000 0.455 170 A N 3.008 125.930 122.820 0.169 0.000 2.425 170 A HA 0.482 4.798 4.320 -0.007 0.000 0.242 170 A C -0.659 176.990 177.584 0.109 0.000 1.077 170 A CA -0.287 51.802 52.037 0.087 0.000 0.781 170 A CB 0.032 19.047 19.000 0.025 0.000 1.020 170 A HN 0.786 nan 8.150 nan 0.000 0.494 171 L N 3.940 125.195 121.223 0.052 0.000 2.287 171 L HA 0.286 4.622 4.340 -0.007 0.000 0.280 171 L C -1.341 175.505 176.870 -0.040 0.000 1.055 171 L CA -1.508 53.359 54.840 0.045 0.000 0.863 171 L CB 1.482 43.535 42.059 -0.009 0.000 1.245 171 L HN 0.621 nan 8.230 nan 0.000 0.432 172 P HA -0.184 nan 4.420 nan 0.000 0.221 172 P C 1.251 178.553 177.300 0.004 0.000 1.150 172 P CA 1.268 64.382 63.100 0.023 0.000 0.800 172 P CB -0.094 31.638 31.700 0.054 0.000 0.787 173 H N 0.045 119.111 119.070 -0.007 0.000 2.489 173 H HA 0.147 4.699 4.556 -0.006 0.000 0.293 173 H C 1.208 176.525 175.328 -0.019 0.000 1.066 173 H CA 1.416 57.456 56.048 -0.014 0.000 1.305 173 H CB -0.720 29.030 29.762 -0.020 0.000 1.386 173 H HN 0.098 nan 8.280 nan 0.000 0.551 174 A N 1.184 123.639 122.820 -0.609 0.000 2.390 174 A HA 0.304 4.620 4.320 -0.007 0.000 0.232 174 A C 0.999 178.459 177.584 -0.207 0.000 1.233 174 A CA -0.534 51.245 52.037 -0.430 0.000 0.907 174 A CB -0.046 18.615 19.000 -0.564 0.000 0.967 174 A HN 0.220 nan 8.150 nan 0.000 0.512 175 I N 1.867 122.354 120.570 -0.139 0.000 2.648 175 I HA 0.096 4.262 4.170 -0.007 0.000 0.284 175 I C -0.069 176.039 176.117 -0.014 0.000 1.153 175 I CA 0.475 61.743 61.300 -0.052 0.000 1.426 175 I CB 0.756 38.742 38.000 -0.022 0.000 1.381 175 I HN 0.228 nan 8.210 nan 0.000 0.571 176 M N 6.801 126.408 119.600 0.012 0.000 2.321 176 M HA 0.445 4.921 4.480 -0.007 0.000 0.315 176 M C -0.498 175.812 176.300 0.017 0.000 1.052 176 M CA -0.510 54.789 55.300 -0.001 0.000 0.936 176 M CB 1.838 34.416 32.600 -0.037 0.000 1.639 176 M HN 0.530 nan 8.290 nan 0.000 0.433 177 R N 2.569 123.043 120.500 -0.043 0.000 2.445 177 R HA 0.730 5.066 4.340 -0.007 0.000 0.308 177 R C -1.854 174.322 176.300 -0.206 0.000 0.961 177 R CA -0.692 55.269 56.100 -0.233 0.000 0.862 177 R CB 1.426 31.636 30.300 -0.151 0.000 1.144 177 R HN 0.622 nan 8.270 nan 0.000 0.447 178 L N 3.825 124.890 121.223 -0.264 0.000 2.376 178 L HA 0.402 4.738 4.340 -0.007 0.000 0.275 178 L C -1.266 175.492 176.870 -0.186 0.000 0.987 178 L CA -0.282 54.451 54.840 -0.180 0.000 0.828 178 L CB 1.960 43.928 42.059 -0.151 0.000 1.249 178 L HN 0.630 nan 8.230 nan 0.000 0.409 179 D N 6.132 126.448 120.400 -0.139 0.000 2.896 179 D HA 0.279 4.915 4.640 -0.007 0.000 0.240 179 D C -0.749 175.488 176.300 -0.105 0.000 1.193 179 D CA 0.635 54.563 54.000 -0.120 0.000 0.983 179 D CB 0.058 40.801 40.800 -0.094 0.000 1.074 179 D HN 0.422 nan 8.370 nan 0.000 0.496 180 L N 0.598 121.753 121.223 -0.113 0.000 2.441 180 L HA 0.682 5.018 4.340 -0.007 0.000 0.270 180 L C -1.024 175.790 176.870 -0.094 0.000 0.973 180 L CA -0.258 54.521 54.840 -0.100 0.000 0.842 180 L CB 1.290 43.285 42.059 -0.106 0.000 1.239 180 L HN 0.191 nan 8.230 nan 0.000 0.406 181 A N 2.794 125.569 122.820 -0.075 0.000 3.201 181 A HA 0.624 4.940 4.320 -0.007 0.000 0.303 181 A C 0.720 178.286 177.584 -0.030 0.000 1.173 181 A CA 0.145 52.150 52.037 -0.054 0.000 0.621 181 A CB 0.014 18.977 19.000 -0.063 0.000 1.468 181 A HN 0.701 nan 8.150 nan 0.000 0.632 182 G N -0.464 108.325 108.800 -0.018 0.000 2.422 182 G HA2 -0.146 3.810 3.960 -0.007 0.000 0.218 182 G HA3 -0.146 3.810 3.960 -0.007 0.000 0.218 182 G C 1.402 176.293 174.900 -0.016 0.000 1.146 182 G CA 1.371 46.473 45.100 0.004 0.000 0.769 182 G HN 0.735 nan 8.290 nan 0.000 0.547 183 R N 0.394 120.864 120.500 -0.052 0.000 2.096 183 R HA -0.070 4.266 4.340 -0.007 0.000 0.235 183 R C 1.975 178.249 176.300 -0.043 0.000 1.127 183 R CA 1.591 57.651 56.100 -0.067 0.000 0.968 183 R CB -0.205 30.020 30.300 -0.126 0.000 0.861 183 R HN 0.258 nan 8.270 nan 0.000 0.440 184 D N 0.522 120.897 120.400 -0.041 0.000 2.144 184 D HA -0.162 4.474 4.640 -0.007 0.000 0.199 184 D C 1.966 178.276 176.300 0.017 0.000 0.984 184 D CA 1.076 55.061 54.000 -0.025 0.000 0.834 184 D CB -0.008 40.762 40.800 -0.050 0.000 0.955 184 D HN 0.322 nan 8.370 nan 0.000 0.465 185 L N 0.744 121.981 121.223 0.023 0.000 2.056 185 L HA -0.120 4.216 4.340 -0.007 0.000 0.207 185 L C 2.603 179.510 176.870 0.062 0.000 1.078 185 L CA 0.989 55.871 54.840 0.069 0.000 0.749 185 L CB -0.745 41.362 42.059 0.081 0.000 0.901 185 L HN -0.018 nan 8.230 nan 0.000 0.433 186 T N -0.691 113.874 114.554 0.019 0.000 2.720 186 T HA -0.181 4.165 4.350 -0.007 0.000 0.268 186 T C 1.440 176.125 174.700 -0.026 0.000 1.037 186 T CA 1.605 63.691 62.100 -0.025 0.000 1.144 186 T CB -0.239 68.607 68.868 -0.037 0.000 0.864 186 T HN 0.311 nan 8.240 nan 0.000 0.444 187 D N -0.042 120.362 120.400 0.007 0.000 2.117 187 D HA -0.067 4.569 4.640 -0.007 0.000 0.197 187 D C 1.693 178.034 176.300 0.068 0.000 0.987 187 D CA 0.873 54.887 54.000 0.023 0.000 0.829 187 D CB -0.399 40.416 40.800 0.025 0.000 0.961 187 D HN 0.402 nan 8.370 nan 0.000 0.460 188 Y N 1.104 121.374 120.300 -0.050 0.000 2.242 188 Y HA -0.104 4.442 4.550 -0.007 0.000 0.291 188 Y C 2.062 177.921 175.900 -0.069 0.000 1.137 188 Y CA 0.675 58.745 58.100 -0.049 0.000 1.181 188 Y CB -0.450 37.978 38.460 -0.054 0.000 0.989 188 Y HN -0.089 nan 8.280 nan 0.000 0.527 189 L N 0.250 121.377 121.223 -0.159 0.000 2.046 189 L HA -0.225 4.111 4.340 -0.007 0.000 0.208 189 L C 2.515 179.241 176.870 -0.240 0.000 1.077 189 L CA 2.155 56.833 54.840 -0.269 0.000 0.747 189 L CB -0.849 41.086 42.059 -0.206 0.000 0.896 189 L HN 0.423 nan 8.230 nan 0.000 0.432 190 M N -0.843 118.656 119.600 -0.169 0.000 2.108 190 M HA -0.283 4.193 4.480 -0.007 0.000 0.261 190 M C 2.376 178.657 176.300 -0.032 0.000 1.066 190 M CA 2.096 57.332 55.300 -0.107 0.000 1.107 190 M CB -0.219 32.353 32.600 -0.047 0.000 1.356 190 M HN 0.292 nan 8.290 nan 0.000 0.406 191 K N 0.795 121.165 120.400 -0.050 0.000 2.009 191 K HA -0.205 4.111 4.320 -0.007 0.000 0.210 191 K C 1.815 178.367 176.600 -0.081 0.000 1.049 191 K CA 2.201 58.471 56.287 -0.028 0.000 0.929 191 K CB -0.560 31.954 32.500 0.023 0.000 0.714 191 K HN 0.675 nan 8.250 nan 0.000 0.440 192 I N -1.402 119.029 120.570 -0.233 0.000 2.546 192 I HA -0.150 4.016 4.170 -0.007 0.000 0.255 192 I C 1.901 177.964 176.117 -0.091 0.000 1.163 192 I CA 0.889 62.053 61.300 -0.227 0.000 1.457 192 I CB -0.288 37.448 38.000 -0.439 0.000 1.092 192 I HN 0.074 nan 8.210 nan 0.000 0.434 193 L N 1.124 122.325 121.223 -0.038 0.000 2.093 193 L HA -0.122 4.214 4.340 -0.007 0.000 0.208 193 L C 2.716 179.739 176.870 0.255 0.000 1.085 193 L CA 1.692 56.634 54.840 0.171 0.000 0.755 193 L CB -0.878 41.278 42.059 0.162 0.000 0.904 193 L HN 0.290 nan 8.230 nan 0.000 0.435 194 T N -0.694 113.963 114.554 0.172 0.000 2.746 194 T HA -0.199 4.147 4.350 -0.007 0.000 0.267 194 T C 1.702 176.426 174.700 0.041 0.000 1.039 194 T CA 1.350 63.526 62.100 0.126 0.000 1.142 194 T CB -0.154 68.775 68.868 0.102 0.000 0.866 194 T HN 0.378 nan 8.240 nan 0.000 0.444 195 E N 0.385 120.594 120.200 0.015 0.000 2.204 195 E HA -0.121 4.225 4.350 -0.007 0.000 0.195 195 E C 2.322 178.899 176.600 -0.038 0.000 0.990 195 E CA 0.664 57.056 56.400 -0.012 0.000 0.821 195 E CB -0.048 29.643 29.700 -0.015 0.000 0.750 195 E HN 0.114 nan 8.360 nan 0.000 0.477 196 R N -0.308 120.168 120.500 -0.039 0.000 2.236 196 R HA -0.029 4.307 4.340 -0.007 0.000 0.208 196 R C 1.055 177.199 176.300 -0.260 0.000 1.036 196 R CA 1.312 57.349 56.100 -0.104 0.000 1.001 196 R CB 0.156 30.441 30.300 -0.026 0.000 0.896 196 R HN 0.217 nan 8.270 nan 0.000 0.464 197 G N -2.557 106.098 108.800 -0.242 0.000 2.183 197 G HA2 -0.201 3.755 3.960 -0.007 0.000 0.168 197 G HA3 -0.201 3.755 3.960 -0.007 0.000 0.168 197 G C -0.565 174.129 174.900 -0.343 0.000 1.008 197 G CA -0.194 44.733 45.100 -0.287 0.000 0.677 197 G HN 0.175 nan 8.290 nan 0.000 0.498 198 Y N 1.020 121.321 120.300 0.001 0.000 2.326 198 Y HA 0.687 5.233 4.550 -0.006 0.000 0.324 198 Y C 0.959 176.781 175.900 -0.130 0.000 1.291 198 Y CA -0.378 57.681 58.100 -0.068 0.000 1.348 198 Y CB 1.554 40.043 38.460 0.048 0.000 1.294 198 Y HN 0.110 nan 8.280 nan 0.000 0.525 199 S N 1.976 117.577 115.700 -0.163 0.000 2.566 199 S HA 0.594 5.060 4.470 -0.007 0.000 0.324 199 S C -1.519 172.819 174.600 -0.437 0.000 1.081 199 S CA -0.486 57.605 58.200 -0.183 0.000 1.105 199 S CB -0.684 62.436 63.200 -0.134 0.000 0.981 199 S HN 0.463 nan 8.310 nan 0.000 0.464 200 F N 4.672 124.650 119.950 0.047 0.000 2.646 200 F HA 0.329 4.851 4.527 -0.007 0.000 0.364 200 F C 0.822 176.632 175.800 0.017 0.000 1.137 200 F CA -0.670 57.344 58.000 0.023 0.000 1.085 200 F CB 1.678 40.681 39.000 0.004 0.000 1.331 200 F HN 0.499 nan 8.300 nan 0.000 0.472 201 V N -1.566 118.427 119.914 0.132 0.000 3.058 201 V HA 0.166 4.282 4.120 -0.007 0.000 0.233 201 V C 0.986 177.126 176.094 0.076 0.000 1.255 201 V CA 0.682 63.033 62.300 0.086 0.000 1.267 201 V CB 0.190 32.040 31.823 0.045 0.000 1.049 201 V HN 0.499 nan 8.190 nan 0.000 0.486 202 T N -0.735 113.859 114.554 0.067 0.000 2.734 202 T HA 0.138 4.484 4.350 -0.007 0.000 0.314 202 T C 1.145 175.885 174.700 0.067 0.000 1.057 202 T CA 0.964 63.098 62.100 0.055 0.000 1.047 202 T CB 0.586 69.480 68.868 0.044 0.000 0.991 202 T HN 0.418 nan 8.240 nan 0.000 0.540 203 T N 1.077 115.662 114.554 0.052 0.000 2.821 203 T HA 0.037 4.383 4.350 -0.007 0.000 0.267 203 T C 2.412 177.146 174.700 0.057 0.000 1.046 203 T CA 1.108 63.239 62.100 0.051 0.000 1.139 203 T CB -0.790 68.101 68.868 0.037 0.000 0.871 203 T HN 0.788 nan 8.240 nan 0.000 0.454 204 A N 1.565 124.419 122.820 0.056 0.000 1.933 204 A HA -0.116 4.200 4.320 -0.007 0.000 0.218 204 A C 2.188 179.830 177.584 0.098 0.000 1.175 204 A CA 1.516 53.591 52.037 0.064 0.000 0.628 204 A CB -0.462 18.570 19.000 0.053 0.000 0.814 204 A HN 0.539 nan 8.150 nan 0.000 0.444 205 E N -0.968 119.309 120.200 0.128 0.000 2.107 205 E HA -0.135 4.211 4.350 -0.007 0.000 0.191 205 E C 2.247 178.963 176.600 0.195 0.000 0.982 205 E CA 0.847 57.391 56.400 0.241 0.000 0.809 205 E CB -0.109 29.753 29.700 0.270 0.000 0.756 205 E HN 0.611 nan 8.360 nan 0.000 0.459 206 R N 1.059 121.623 120.500 0.108 0.000 2.096 206 R HA -0.168 4.168 4.340 -0.007 0.000 0.235 206 R C 1.851 178.150 176.300 -0.002 0.000 1.127 206 R CA 1.317 57.438 56.100 0.035 0.000 0.968 206 R CB 0.107 30.432 30.300 0.041 0.000 0.861 206 R HN 0.057 nan 8.270 nan 0.000 0.440 207 E N 0.535 120.752 120.200 0.029 0.000 2.106 207 E HA -0.180 4.166 4.350 -0.007 0.000 0.192 207 E C 2.060 178.663 176.600 0.004 0.000 0.984 207 E CA 1.119 57.531 56.400 0.021 0.000 0.806 207 E CB -0.141 29.584 29.700 0.042 0.000 0.750 207 E HN 0.481 nan 8.360 nan 0.000 0.458 208 I N 0.642 121.227 120.570 0.026 0.000 2.226 208 I HA -0.244 3.922 4.170 -0.007 0.000 0.245 208 I C 2.402 178.399 176.117 -0.201 0.000 1.100 208 I CA 0.747 62.058 61.300 0.018 0.000 1.374 208 I CB -0.230 37.869 38.000 0.166 0.000 1.057 208 I HN -0.074 nan 8.210 nan 0.000 0.413 209 V N 0.723 120.447 119.914 -0.317 0.000 2.407 209 V HA -0.292 3.824 4.120 -0.007 0.000 0.248 209 V C 2.601 178.521 176.094 -0.291 0.000 1.055 209 V CA 1.896 63.910 62.300 -0.477 0.000 1.049 209 V CB -0.840 30.671 31.823 -0.520 0.000 0.662 209 V HN 0.422 nan 8.190 nan 0.000 0.455 210 R N 0.155 120.555 120.500 -0.166 0.000 2.091 210 R HA -0.243 4.093 4.340 -0.007 0.000 0.238 210 R C 2.117 178.354 176.300 -0.105 0.000 1.136 210 R CA 2.310 58.346 56.100 -0.106 0.000 0.959 210 R CB -0.413 29.856 30.300 -0.052 0.000 0.856 210 R HN 0.603 nan 8.270 nan 0.000 0.437 211 D N 0.020 120.365 120.400 -0.093 0.000 2.117 211 D HA -0.130 4.506 4.640 -0.007 0.000 0.197 211 D C 1.907 178.130 176.300 -0.128 0.000 0.987 211 D CA 1.380 55.354 54.000 -0.043 0.000 0.829 211 D CB -0.003 40.842 40.800 0.075 0.000 0.961 211 D HN 0.295 nan 8.370 nan 0.000 0.460 212 I N 0.328 120.665 120.570 -0.388 0.000 2.163 212 I HA -0.284 3.882 4.170 -0.007 0.000 0.243 212 I C 2.519 178.492 176.117 -0.240 0.000 1.085 212 I CA 1.162 62.132 61.300 -0.551 0.000 1.347 212 I CB -0.401 37.120 38.000 -0.797 0.000 1.044 212 I HN 0.076 nan 8.210 nan 0.000 0.408 213 K N 1.352 121.640 120.400 -0.187 0.000 2.020 213 K HA -0.249 4.067 4.320 -0.007 0.000 0.212 213 K C 1.958 178.542 176.600 -0.028 0.000 1.050 213 K CA 2.023 58.273 56.287 -0.061 0.000 0.929 213 K CB -0.098 32.380 32.500 -0.037 0.000 0.714 213 K HN 0.372 nan 8.250 nan 0.000 0.443 214 E N -0.096 120.061 120.200 -0.072 0.000 2.150 214 E HA -0.136 4.210 4.350 -0.007 0.000 0.193 214 E C 2.012 178.588 176.600 -0.040 0.000 0.985 214 E CA 0.840 57.184 56.400 -0.093 0.000 0.814 214 E CB 0.177 29.829 29.700 -0.080 0.000 0.752 214 E HN 0.205 nan 8.360 nan 0.000 0.466 215 K N 0.075 120.477 120.400 0.004 0.000 2.166 215 K HA 0.075 4.390 4.320 -0.007 0.000 0.201 215 K C 1.898 178.543 176.600 0.075 0.000 1.052 215 K CA 0.664 56.983 56.287 0.054 0.000 0.969 215 K CB 0.386 32.963 32.500 0.128 0.000 0.761 215 K HN 0.178 nan 8.250 nan 0.000 0.459 216 L N -0.346 120.920 121.223 0.071 0.000 2.749 216 L HA 0.177 4.513 4.340 -0.007 0.000 0.242 216 L C 0.531 177.515 176.870 0.191 0.000 1.103 216 L CA -0.291 54.618 54.840 0.116 0.000 0.906 216 L CB 0.722 42.830 42.059 0.081 0.000 1.228 216 L HN -0.076 nan 8.230 nan 0.000 0.517 217 C N 0.740 120.152 119.300 0.186 0.000 2.534 217 C HA 0.419 4.875 4.460 -0.007 0.000 0.385 217 C C 0.010 175.269 174.990 0.448 0.000 1.264 217 C CA -0.396 58.779 59.018 0.262 0.000 2.342 217 C CB -0.190 27.720 27.740 0.284 0.000 2.564 217 C HN 0.390 nan 8.230 nan 0.000 0.603 218 Y N -1.285 119.169 120.300 0.257 0.000 2.638 218 Y HA 0.700 5.253 4.550 0.004 0.000 0.335 218 Y C -1.226 174.775 175.900 0.169 0.000 1.155 218 Y CA -1.349 56.898 58.100 0.244 0.000 1.046 218 Y CB 0.461 39.020 38.460 0.165 0.000 1.303 218 Y HN 0.268 nan 8.280 nan 0.000 0.460 219 V N 2.965 123.027 119.914 0.246 0.000 2.383 219 V HA 0.690 4.806 4.120 -0.007 0.000 0.275 219 V C 0.516 176.684 176.094 0.124 0.000 1.036 219 V CA -0.318 62.037 62.300 0.091 0.000 0.889 219 V CB 0.512 32.416 31.823 0.136 0.000 0.985 219 V HN 1.025 nan 8.190 nan 0.000 0.459 220 A N 4.213 127.016 122.820 -0.028 0.000 2.445 220 A HA 0.376 4.692 4.320 -0.007 0.000 0.242 220 A C 0.976 178.503 177.584 -0.095 0.000 1.075 220 A CA -0.218 51.772 52.037 -0.080 0.000 0.777 220 A CB 0.259 19.053 19.000 -0.343 0.000 1.013 220 A HN 0.866 nan 8.150 nan 0.000 0.493 221 L N 0.571 121.742 121.223 -0.087 0.000 2.109 221 L HA 0.081 4.417 4.340 -0.007 0.000 0.207 221 L C 0.488 177.281 176.870 -0.128 0.000 1.086 221 L CA 2.238 57.011 54.840 -0.111 0.000 0.760 221 L CB -0.226 41.787 42.059 -0.078 0.000 0.910 221 L HN 0.828 nan 8.230 nan 0.000 0.437 222 D N -2.666 117.667 120.400 -0.110 0.000 2.686 222 D HA 0.103 4.739 4.640 -0.007 0.000 0.249 222 D C 0.511 176.786 176.300 -0.041 0.000 1.260 222 D CA -0.475 53.485 54.000 -0.067 0.000 0.910 222 D CB 0.777 41.541 40.800 -0.060 0.000 1.323 222 D HN 0.032 nan 8.370 nan 0.000 0.561 223 F N 3.443 123.334 119.950 -0.099 0.000 2.069 223 F HA -0.092 4.430 4.527 -0.007 0.000 0.298 223 F C 1.930 177.732 175.800 0.003 0.000 1.113 223 F CA 1.914 59.897 58.000 -0.029 0.000 1.214 223 F CB 0.061 39.103 39.000 0.070 0.000 0.978 223 F HN 0.575 nan 8.300 nan 0.000 0.474 224 E N -0.049 120.174 120.200 0.039 0.000 2.051 224 E HA -0.252 4.094 4.350 -0.007 0.000 0.192 224 E C 2.006 178.531 176.600 -0.124 0.000 0.991 224 E CA 1.512 57.875 56.400 -0.062 0.000 0.799 224 E CB -0.210 29.526 29.700 0.060 0.000 0.748 224 E HN 0.387 nan 8.360 nan 0.000 0.449 225 N N 0.690 119.329 118.700 -0.102 0.000 2.104 225 N HA -0.192 4.544 4.740 -0.007 0.000 0.190 225 N C 1.714 177.122 175.510 -0.171 0.000 1.024 225 N CA 1.330 54.314 53.050 -0.110 0.000 0.853 225 N CB -0.343 38.088 38.487 -0.093 0.000 1.008 225 N HN 0.216 nan 8.380 nan 0.000 0.424 226 E N 0.273 120.297 120.200 -0.293 0.000 2.106 226 E HA -0.003 4.343 4.350 -0.007 0.000 0.192 226 E C 1.866 178.298 176.600 -0.281 0.000 0.984 226 E CA 0.816 56.935 56.400 -0.469 0.000 0.806 226 E CB -0.035 29.027 29.700 -1.063 0.000 0.750 226 E HN 0.171 nan 8.360 nan 0.000 0.458 227 M N -0.199 119.268 119.600 -0.222 0.000 2.159 227 M HA -0.099 4.377 4.480 -0.007 0.000 0.263 227 M C 2.284 178.561 176.300 -0.040 0.000 1.063 227 M CA 1.569 56.832 55.300 -0.062 0.000 1.110 227 M CB -1.064 31.367 32.600 -0.281 0.000 1.374 227 M HN 0.232 nan 8.290 nan 0.000 0.411 228 A N -0.218 122.559 122.820 -0.072 0.000 1.930 228 A HA -0.112 4.204 4.320 -0.007 0.000 0.217 228 A C 2.308 179.879 177.584 -0.022 0.000 1.175 228 A CA 2.069 54.083 52.037 -0.038 0.000 0.627 228 A CB -1.032 17.943 19.000 -0.041 0.000 0.815 228 A HN 0.462 nan 8.150 nan 0.000 0.443 229 T N 0.437 114.970 114.554 -0.035 0.000 2.684 229 T HA -0.069 4.277 4.350 -0.007 0.000 0.267 229 T C 2.197 176.912 174.700 0.025 0.000 1.036 229 T CA 1.686 63.777 62.100 -0.014 0.000 1.148 229 T CB -0.444 68.402 68.868 -0.037 0.000 0.863 229 T HN 0.590 nan 8.240 nan 0.000 0.436 230 A N 1.160 124.019 122.820 0.064 0.000 1.972 230 A HA 0.228 4.544 4.320 -0.007 0.000 0.219 230 A C 2.537 180.154 177.584 0.054 0.000 1.169 230 A CA 1.637 53.735 52.037 0.102 0.000 0.635 230 A CB -0.829 18.292 19.000 0.202 0.000 0.810 230 A HN 0.508 nan 8.150 nan 0.000 0.446 231 A N -0.183 122.656 122.820 0.031 0.000 2.066 231 A HA 0.077 4.393 4.320 -0.007 0.000 0.218 231 A C 2.122 179.714 177.584 0.014 0.000 1.157 231 A CA 1.839 53.886 52.037 0.017 0.000 0.670 231 A CB -0.387 18.617 19.000 0.007 0.000 0.804 231 A HN 0.980 nan 8.150 nan 0.000 0.453 232 S N -1.538 114.170 115.700 0.013 0.000 2.603 232 S HA 0.373 4.839 4.470 -0.007 0.000 0.232 232 S C 0.345 174.951 174.600 0.011 0.000 1.016 232 S CA 0.475 58.680 58.200 0.008 0.000 0.976 232 S CB -0.340 62.862 63.200 0.002 0.000 0.921 232 S HN 1.051 nan 8.310 nan 0.000 0.516 233 S N 0.696 116.407 115.700 0.018 0.000 2.596 233 S HA 0.564 5.030 4.470 -0.007 0.000 0.270 233 S C 0.161 174.780 174.600 0.030 0.000 1.155 233 S CA 0.024 58.236 58.200 0.019 0.000 0.827 233 S CB 1.107 64.316 63.200 0.015 0.000 1.130 233 S HN 0.450 nan 8.310 nan 0.000 0.467 234 S N 0.274 115.991 115.700 0.029 0.000 2.605 234 S HA 0.085 4.551 4.470 -0.007 0.000 0.217 234 S C 1.583 176.208 174.600 0.041 0.000 0.958 234 S CA 0.434 58.656 58.200 0.037 0.000 0.919 234 S CB -0.651 62.568 63.200 0.031 0.000 0.780 234 S HN 1.214 nan 8.310 nan 0.000 0.507 235 S N 1.948 117.669 115.700 0.035 0.000 2.442 235 S HA 0.097 4.563 4.470 -0.007 0.000 0.236 235 S C 1.395 176.020 174.600 0.041 0.000 1.007 235 S CA 0.505 58.722 58.200 0.027 0.000 0.965 235 S CB -0.725 62.482 63.200 0.012 0.000 0.773 235 S HN 0.609 nan 8.310 nan 0.000 0.504 236 L N 0.567 121.838 121.223 0.079 0.000 2.640 236 L HA 0.357 4.693 4.340 -0.007 0.000 0.230 236 L C 0.375 177.332 176.870 0.144 0.000 1.123 236 L CA -0.093 54.827 54.840 0.133 0.000 0.900 236 L CB -0.156 42.044 42.059 0.235 0.000 1.146 236 L HN 0.242 nan 8.230 nan 0.000 0.484 237 E N 1.581 121.841 120.200 0.100 0.000 2.354 237 E HA 0.247 4.593 4.350 -0.007 0.000 0.269 237 E C -0.343 176.307 176.600 0.083 0.000 1.036 237 E CA -0.023 56.432 56.400 0.091 0.000 0.876 237 E CB 0.945 30.689 29.700 0.074 0.000 1.009 237 E HN -0.043 nan 8.360 nan 0.000 0.416 238 K N 1.281 121.735 120.400 0.090 0.000 2.426 238 K HA 0.411 4.727 4.320 -0.007 0.000 0.251 238 K C -0.853 175.800 176.600 0.090 0.000 0.941 238 K CA -0.758 55.580 56.287 0.085 0.000 0.808 238 K CB 2.247 34.806 32.500 0.098 0.000 1.265 238 K HN 0.310 nan 8.250 nan 0.000 0.432 239 S N 1.228 116.977 115.700 0.081 0.000 2.541 239 S HA 0.395 4.861 4.470 -0.007 0.000 0.283 239 S C -1.047 173.623 174.600 0.118 0.000 1.196 239 S CA -0.548 57.702 58.200 0.083 0.000 1.062 239 S CB 0.425 63.656 63.200 0.051 0.000 1.009 239 S HN 0.496 nan 8.310 nan 0.000 0.502 240 Y N 1.937 122.229 120.300 -0.013 0.000 2.361 240 Y HA 0.384 4.929 4.550 -0.009 0.000 0.337 240 Y C -0.402 175.489 175.900 -0.015 0.000 0.965 240 Y CA -0.709 57.379 58.100 -0.019 0.000 1.091 240 Y CB 1.060 39.496 38.460 -0.039 0.000 1.182 240 Y HN 0.673 nan 8.280 nan 0.000 0.450 241 E N 7.233 127.103 120.200 -0.549 0.000 2.130 241 E HA 0.313 4.659 4.350 -0.007 0.000 0.284 241 E C -0.956 175.337 176.600 -0.511 0.000 1.018 241 E CA -0.446 55.728 56.400 -0.377 0.000 0.817 241 E CB 0.643 30.186 29.700 -0.262 0.000 1.078 241 E HN 0.771 nan 8.360 nan 0.000 0.396 242 L N 5.726 126.868 121.223 -0.134 0.000 2.464 242 L HA 0.122 4.458 4.340 -0.007 0.000 0.264 242 L C -1.426 175.430 176.870 -0.025 0.000 1.199 242 L CA -1.581 53.277 54.840 0.031 0.000 0.818 242 L CB 0.179 42.314 42.059 0.126 0.000 1.102 242 L HN 0.528 nan 8.230 nan 0.000 0.473 243 P HA -0.188 nan 4.420 nan 0.000 0.216 243 P C 0.626 177.925 177.300 -0.002 0.000 1.150 243 P CA 1.219 64.321 63.100 0.003 0.000 0.843 243 P CB 0.012 31.731 31.700 0.031 0.000 0.787 244 D N -2.181 118.224 120.400 0.009 0.000 2.328 244 D HA 0.093 4.729 4.640 -0.007 0.000 0.226 244 D C 1.382 177.679 176.300 -0.004 0.000 1.066 244 D CA 0.555 54.557 54.000 0.003 0.000 0.861 244 D CB -0.796 40.009 40.800 0.009 0.000 0.912 244 D HN 0.248 nan 8.370 nan 0.000 0.521 245 G N -0.225 108.567 108.800 -0.013 0.000 2.194 245 G HA2 -0.299 3.657 3.960 -0.007 0.000 0.236 245 G HA3 -0.299 3.657 3.960 -0.007 0.000 0.236 245 G C 0.152 175.046 174.900 -0.010 0.000 0.987 245 G CA 0.020 45.109 45.100 -0.018 0.000 0.635 245 G HN 0.475 nan 8.290 nan 0.000 0.520 246 Q N -0.196 119.606 119.800 0.002 0.000 2.421 246 Q HA 0.542 4.878 4.340 -0.007 0.000 0.255 246 Q C -0.030 175.982 176.000 0.020 0.000 1.013 246 Q CA 0.145 55.957 55.803 0.015 0.000 0.895 246 Q CB 1.791 30.540 28.738 0.017 0.000 1.271 246 Q HN 0.244 nan 8.270 nan 0.000 0.460 247 V N 3.368 123.303 119.914 0.034 0.000 2.588 247 V HA 0.536 4.652 4.120 -0.007 0.000 0.304 247 V C -0.583 175.548 176.094 0.062 0.000 1.042 247 V CA -0.760 61.565 62.300 0.041 0.000 0.877 247 V CB 1.475 33.317 31.823 0.032 0.000 0.996 247 V HN 0.659 nan 8.190 nan 0.000 0.425 248 I N 1.037 121.630 120.570 0.040 0.000 2.740 248 I HA 0.810 4.976 4.170 -0.007 0.000 0.303 248 I C -0.127 176.016 176.117 0.043 0.000 1.044 248 I CA -0.267 61.004 61.300 -0.048 0.000 1.064 248 I CB 2.468 40.156 38.000 -0.519 0.000 1.249 248 I HN 0.449 nan 8.210 nan 0.000 0.433 249 T N 6.160 120.797 114.554 0.139 0.000 2.767 249 T HA 0.530 4.876 4.350 -0.007 0.000 0.284 249 T C -0.347 174.430 174.700 0.127 0.000 0.973 249 T CA -0.138 62.043 62.100 0.136 0.000 0.996 249 T CB 0.820 69.779 68.868 0.152 0.000 0.927 249 T HN 0.580 nan 8.240 nan 0.000 0.456 250 I N 2.911 123.525 120.570 0.074 0.000 2.362 250 I HA 0.597 4.763 4.170 -0.007 0.000 0.289 250 I C 0.610 176.760 176.117 0.055 0.000 0.994 250 I CA -0.132 61.192 61.300 0.040 0.000 1.158 250 I CB 0.950 38.943 38.000 -0.012 0.000 1.315 250 I HN 0.778 nan 8.210 nan 0.000 0.451 251 G N 4.665 113.483 108.800 0.030 0.000 2.887 251 G HA2 -0.014 3.942 3.960 -0.007 0.000 0.210 251 G HA3 -0.014 3.942 3.960 -0.007 0.000 0.210 251 G C 0.766 175.640 174.900 -0.044 0.000 1.964 251 G CA 0.282 45.406 45.100 0.040 0.000 0.738 251 G HN 0.633 nan 8.290 nan 0.000 0.790 252 N N 1.208 119.819 118.700 -0.148 0.000 2.443 252 N HA -0.045 4.691 4.740 -0.007 0.000 0.184 252 N C 1.434 176.473 175.510 -0.785 0.000 1.037 252 N CA 1.594 54.313 53.050 -0.552 0.000 0.896 252 N CB -0.337 37.893 38.487 -0.428 0.000 0.959 252 N HN 0.444 nan 8.380 nan 0.000 0.442 253 E N 0.682 120.638 120.200 -0.405 0.000 2.209 253 E HA -0.086 4.260 4.350 -0.007 0.000 0.196 253 E C 1.880 178.263 176.600 -0.361 0.000 0.993 253 E CA 0.892 57.072 56.400 -0.366 0.000 0.819 253 E CB -0.164 29.398 29.700 -0.230 0.000 0.745 253 E HN 0.469 nan 8.360 nan 0.000 0.477 254 R N -0.199 120.131 120.500 -0.284 0.000 2.103 254 R HA -0.164 4.172 4.340 -0.007 0.000 0.242 254 R C 2.018 178.143 176.300 -0.291 0.000 1.142 254 R CA 1.883 57.892 56.100 -0.152 0.000 0.960 254 R CB -0.432 29.935 30.300 0.112 0.000 0.858 254 R HN 0.417 nan 8.270 nan 0.000 0.439 255 F N -1.368 118.323 119.950 -0.432 0.000 2.717 255 F HA 0.351 4.873 4.527 -0.008 0.000 0.295 255 F C 1.784 177.443 175.800 -0.234 0.000 1.117 255 F CA -0.496 57.194 58.000 -0.516 0.000 1.361 255 F CB -0.180 38.352 39.000 -0.780 0.000 1.112 255 F HN -0.324 nan 8.300 nan 0.000 0.594 256 R N 0.335 120.477 120.500 -0.596 0.000 2.096 256 R HA -0.146 4.190 4.340 -0.007 0.000 0.235 256 R C 2.410 178.597 176.300 -0.188 0.000 1.127 256 R CA 1.529 57.445 56.100 -0.307 0.000 0.968 256 R CB -1.074 29.003 30.300 -0.372 0.000 0.861 256 R HN 0.596 nan 8.270 nan 0.000 0.440 257 C N 1.602 120.787 119.300 -0.192 0.000 2.418 257 C HA -0.005 4.451 4.460 -0.007 0.000 0.280 257 C C -0.501 174.439 174.990 -0.083 0.000 1.223 257 C CA 0.815 59.805 59.018 -0.047 0.000 1.736 257 C CB -1.001 26.673 27.740 -0.110 0.000 2.056 257 C HN 0.309 nan 8.230 nan 0.000 0.459 258 P HA -0.024 nan 4.420 nan 0.000 0.233 258 P C 1.064 178.263 177.300 -0.170 0.000 1.167 258 P CA 1.353 64.197 63.100 -0.426 0.000 0.770 258 P CB -0.283 30.775 31.700 -1.069 0.000 0.837 259 E N 0.775 120.917 120.200 -0.096 0.000 2.219 259 E HA -0.148 4.198 4.350 -0.007 0.000 0.198 259 E C 1.640 178.239 176.600 -0.001 0.000 0.998 259 E CA 1.708 58.099 56.400 -0.016 0.000 0.818 259 E CB -1.259 28.329 29.700 -0.188 0.000 0.741 259 E HN 0.121 nan 8.360 nan 0.000 0.477 260 T N 0.745 115.236 114.554 -0.106 0.000 2.778 260 T HA -0.162 4.184 4.350 -0.007 0.000 0.269 260 T C 1.730 176.388 174.700 -0.071 0.000 1.050 260 T CA 1.274 63.327 62.100 -0.078 0.000 1.137 260 T CB -0.244 68.498 68.868 -0.210 0.000 0.860 260 T HN 0.181 nan 8.240 nan 0.000 0.468 261 L N -0.506 120.639 121.223 -0.130 0.000 2.079 261 L HA -0.068 4.268 4.340 -0.007 0.000 0.210 261 L C 2.091 178.755 176.870 -0.344 0.000 1.081 261 L CA 1.443 56.117 54.840 -0.277 0.000 0.752 261 L CB -0.518 41.287 42.059 -0.424 0.000 0.896 261 L HN 0.265 nan 8.230 nan 0.000 0.433 262 F N -1.329 118.629 119.950 0.014 0.000 2.473 262 F HA 0.030 4.552 4.527 -0.007 0.000 0.294 262 F C 1.375 177.244 175.800 0.116 0.000 1.103 262 F CA 0.161 58.207 58.000 0.077 0.000 1.442 262 F CB 0.143 39.093 39.000 -0.083 0.000 1.097 262 F HN 0.007 nan 8.300 nan 0.000 0.547 263 Q N 0.272 120.190 119.800 0.196 0.000 3.090 263 Q HA 0.325 4.661 4.340 -0.007 0.000 0.241 263 Q C -2.413 173.625 176.000 0.065 0.000 0.958 263 Q CA -2.252 53.625 55.803 0.123 0.000 0.715 263 Q CB 1.101 29.914 28.738 0.125 0.000 1.298 263 Q HN -0.085 nan 8.270 nan 0.000 0.468 264 P HA -0.018 nan 4.420 nan 0.000 0.234 264 P C 0.586 177.826 177.300 -0.101 0.000 1.167 264 P CA 0.781 63.843 63.100 -0.065 0.000 0.763 264 P CB 0.480 32.134 31.700 -0.076 0.000 0.835 265 S N -1.371 114.245 115.700 -0.140 0.000 2.442 265 S HA -0.094 4.372 4.470 -0.007 0.000 0.236 265 S C 1.341 175.787 174.600 -0.256 0.000 1.007 265 S CA 0.856 58.933 58.200 -0.205 0.000 0.965 265 S CB -1.115 61.934 63.200 -0.251 0.000 0.773 265 S HN 0.188 nan 8.310 nan 0.000 0.504 266 F N 1.674 121.493 119.950 -0.218 0.000 2.250 266 F HA -0.058 4.466 4.527 -0.005 0.000 0.301 266 F C 1.698 177.267 175.800 -0.384 0.000 1.077 266 F CA 0.830 58.655 58.000 -0.291 0.000 1.348 266 F CB -0.303 38.457 39.000 -0.400 0.000 1.040 266 F HN 0.285 nan 8.300 nan 0.000 0.509 267 I N -3.354 117.085 120.570 -0.219 0.000 3.927 267 I HA 0.534 4.700 4.170 -0.007 0.000 0.332 267 I C 1.235 177.290 176.117 -0.103 0.000 1.485 267 I CA 0.446 61.629 61.300 -0.195 0.000 1.131 267 I CB -0.031 37.822 38.000 -0.245 0.000 1.092 267 I HN 0.113 nan 8.210 nan 0.000 0.410 268 G N 1.697 110.439 108.800 -0.098 0.000 2.143 268 G HA2 -0.255 3.701 3.960 -0.007 0.000 0.249 268 G HA3 -0.255 3.701 3.960 -0.007 0.000 0.249 268 G C 0.061 174.916 174.900 -0.076 0.000 0.981 268 G CA 0.147 45.201 45.100 -0.076 0.000 0.665 268 G HN 0.443 nan 8.290 nan 0.000 0.528 269 M N 0.225 119.773 119.600 -0.088 0.000 2.233 269 M HA 0.355 4.831 4.480 -0.007 0.000 0.355 269 M C 1.162 177.414 176.300 -0.079 0.000 1.191 269 M CA -0.220 55.033 55.300 -0.078 0.000 1.101 269 M CB 1.002 33.552 32.600 -0.084 0.000 1.592 269 M HN 0.175 nan 8.290 nan 0.000 0.461 270 E N 0.539 120.699 120.200 -0.067 0.000 2.489 270 E HA 0.020 4.366 4.350 -0.007 0.000 0.193 270 E C 0.459 177.023 176.600 -0.060 0.000 1.057 270 E CA -0.133 56.230 56.400 -0.063 0.000 0.866 270 E CB 0.440 30.109 29.700 -0.052 0.000 0.916 270 E HN 0.617 nan 8.360 nan 0.000 0.500 271 S N 0.894 116.556 115.700 -0.063 0.000 2.573 271 S HA 0.235 4.701 4.470 -0.007 0.000 0.277 271 S C 0.319 174.881 174.600 -0.064 0.000 1.346 271 S CA -0.339 57.822 58.200 -0.064 0.000 1.034 271 S CB 0.631 63.788 63.200 -0.073 0.000 0.879 271 S HN 0.246 nan 8.310 nan 0.000 0.528 272 A N 3.205 125.984 122.820 -0.068 0.000 2.520 272 A HA 0.508 4.824 4.320 -0.007 0.000 0.235 272 A C 0.970 178.500 177.584 -0.090 0.000 1.065 272 A CA 0.150 52.137 52.037 -0.085 0.000 0.764 272 A CB -0.642 18.302 19.000 -0.094 0.000 1.002 272 A HN 1.134 nan 8.150 nan 0.000 0.502 273 G N -0.214 108.533 108.800 -0.088 0.000 2.616 273 G HA2 0.390 4.346 3.960 -0.007 0.000 0.268 273 G HA3 0.390 4.346 3.960 -0.007 0.000 0.268 273 G C 1.011 175.857 174.900 -0.090 0.000 1.213 273 G CA -0.040 45.042 45.100 -0.030 0.000 0.926 273 G HN 1.210 nan 8.290 nan 0.000 0.523 274 I N -1.637 118.877 120.570 -0.093 0.000 2.493 274 I HA -0.141 4.025 4.170 -0.007 0.000 0.254 274 I C 2.204 178.339 176.117 0.030 0.000 1.160 274 I CA 1.518 62.752 61.300 -0.110 0.000 1.445 274 I CB -0.520 37.330 38.000 -0.250 0.000 1.086 274 I HN 0.616 nan 8.210 nan 0.000 0.433 275 H N 1.536 120.618 119.070 0.021 0.000 2.395 275 H HA 0.001 4.553 4.556 -0.006 0.000 0.299 275 H C 1.546 176.952 175.328 0.130 0.000 1.070 275 H CA 1.558 57.693 56.048 0.145 0.000 1.356 275 H CB -0.868 29.048 29.762 0.256 0.000 1.401 275 H HN 0.501 nan 8.280 nan 0.000 0.524 276 E N 0.706 120.603 120.200 -0.506 0.000 2.072 276 E HA -0.104 4.242 4.350 -0.007 0.000 0.190 276 E C 2.429 178.996 176.600 -0.055 0.000 0.982 276 E CA 1.860 58.094 56.400 -0.278 0.000 0.803 276 E CB 0.020 29.483 29.700 -0.395 0.000 0.755 276 E HN 0.721 nan 8.360 nan 0.000 0.453 277 T N -1.297 113.209 114.554 -0.080 0.000 2.867 277 T HA -0.124 4.222 4.350 -0.007 0.000 0.268 277 T C 2.049 176.738 174.700 -0.018 0.000 1.057 277 T CA 1.558 63.630 62.100 -0.046 0.000 1.136 277 T CB -0.556 68.273 68.868 -0.065 0.000 0.874 277 T HN -0.035 nan 8.240 nan 0.000 0.466 278 T N 0.864 115.428 114.554 0.016 0.000 2.674 278 T HA -0.064 4.282 4.350 -0.007 0.000 0.265 278 T C 1.466 176.183 174.700 0.029 0.000 1.039 278 T CA 1.519 63.636 62.100 0.028 0.000 1.150 278 T CB -0.677 68.239 68.868 0.080 0.000 0.864 278 T HN 0.529 nan 8.240 nan 0.000 0.427 279 Y N 2.954 123.242 120.300 -0.019 0.000 2.128 279 Y HA -0.210 4.335 4.550 -0.007 0.000 0.284 279 Y C 2.205 178.080 175.900 -0.041 0.000 1.154 279 Y CA 1.425 59.521 58.100 -0.006 0.000 1.149 279 Y CB -0.601 37.889 38.460 0.050 0.000 0.976 279 Y HN 0.118 nan 8.280 nan 0.000 0.505 280 N N -0.430 118.227 118.700 -0.072 0.000 2.166 280 N HA -0.193 4.543 4.740 -0.007 0.000 0.186 280 N C 2.165 177.562 175.510 -0.188 0.000 1.019 280 N CA 1.416 54.372 53.050 -0.156 0.000 0.856 280 N CB -0.735 37.727 38.487 -0.042 0.000 0.993 280 N HN 0.407 nan 8.380 nan 0.000 0.426 281 S N 0.596 116.206 115.700 -0.152 0.000 2.355 281 S HA 0.058 4.524 4.470 -0.007 0.000 0.222 281 S C 1.984 176.460 174.600 -0.207 0.000 1.031 281 S CA 0.460 58.565 58.200 -0.157 0.000 0.993 281 S CB -0.193 62.937 63.200 -0.117 0.000 0.859 281 S HN 0.211 nan 8.310 nan 0.000 0.453 282 I N 1.479 121.892 120.570 -0.261 0.000 2.208 282 I HA -0.182 3.984 4.170 -0.007 0.000 0.245 282 I C 2.259 178.199 176.117 -0.295 0.000 1.097 282 I CA 1.093 62.197 61.300 -0.326 0.000 1.363 282 I CB -0.290 37.387 38.000 -0.538 0.000 1.051 282 I HN 0.357 nan 8.210 nan 0.000 0.413 283 M N 0.153 119.537 119.600 -0.360 0.000 2.460 283 M HA -0.113 4.363 4.480 -0.007 0.000 0.263 283 M C 1.831 178.038 176.300 -0.156 0.000 1.071 283 M CA 1.389 56.515 55.300 -0.291 0.000 1.096 283 M CB -0.869 31.472 32.600 -0.430 0.000 1.408 283 M HN 0.198 nan 8.290 nan 0.000 0.463 284 K N -0.701 119.617 120.400 -0.137 0.000 2.459 284 K HA 0.069 4.385 4.320 -0.007 0.000 0.193 284 K C 0.476 177.090 176.600 0.023 0.000 1.030 284 K CA 0.063 56.321 56.287 -0.049 0.000 1.026 284 K CB 0.175 32.629 32.500 -0.076 0.000 0.809 284 K HN 0.294 nan 8.250 nan 0.000 0.504 285 C N 1.631 120.906 119.300 -0.042 0.000 2.382 285 C HA 0.173 4.629 4.460 -0.007 0.000 0.363 285 C C 0.684 175.673 174.990 -0.003 0.000 1.213 285 C CA -1.473 57.551 59.018 0.010 0.000 2.363 285 C CB 0.781 28.479 27.740 -0.069 0.000 2.397 285 C HN 0.415 nan 8.230 nan 0.000 0.573 286 D N 0.845 121.240 120.400 -0.009 0.000 2.525 286 D HA -0.070 4.566 4.640 -0.007 0.000 0.235 286 D C 1.031 177.309 176.300 -0.037 0.000 1.137 286 D CA 0.344 54.320 54.000 -0.041 0.000 0.868 286 D CB 0.470 41.218 40.800 -0.085 0.000 1.180 286 D HN 0.638 nan 8.370 nan 0.000 0.465 287 I N 3.150 123.708 120.570 -0.019 0.000 2.335 287 I HA -0.267 3.899 4.170 -0.007 0.000 0.251 287 I C 1.222 177.347 176.117 0.014 0.000 1.129 287 I CA 1.199 62.502 61.300 0.004 0.000 1.402 287 I CB 0.144 38.152 38.000 0.014 0.000 1.069 287 I HN 0.391 nan 8.210 nan 0.000 0.424 288 D N 0.692 121.090 120.400 -0.004 0.000 2.348 288 D HA -0.065 4.570 4.640 -0.007 0.000 0.216 288 D C 1.801 178.112 176.300 0.018 0.000 0.970 288 D CA 1.284 55.289 54.000 0.009 0.000 0.889 288 D CB 0.163 40.962 40.800 -0.003 0.000 0.912 288 D HN 0.634 nan 8.370 nan 0.000 0.524 289 I N -2.873 117.691 120.570 -0.009 0.000 4.018 289 I HA 0.187 4.353 4.170 -0.007 0.000 0.337 289 I C 1.832 177.974 176.117 0.043 0.000 1.327 289 I CA -0.305 61.011 61.300 0.026 0.000 1.100 289 I CB 0.287 38.261 38.000 -0.043 0.000 1.025 289 I HN -0.312 nan 8.210 nan 0.000 0.396 290 R N 2.030 122.550 120.500 0.033 0.000 2.096 290 R HA -0.129 4.207 4.340 -0.007 0.000 0.235 290 R C 2.200 178.599 176.300 0.165 0.000 1.127 290 R CA 1.671 57.790 56.100 0.032 0.000 0.968 290 R CB -0.367 29.968 30.300 0.059 0.000 0.861 290 R HN 0.420 nan 8.270 nan 0.000 0.440 291 K N 1.040 121.555 120.400 0.192 0.000 2.044 291 K HA -0.205 4.111 4.320 -0.007 0.000 0.210 291 K C 1.162 177.871 176.600 0.181 0.000 1.049 291 K CA 2.073 58.486 56.287 0.211 0.000 0.927 291 K CB 0.000 32.579 32.500 0.131 0.000 0.713 291 K HN 0.059 nan 8.250 nan 0.000 0.443 292 D N 0.632 121.111 120.400 0.133 0.000 2.183 292 D HA -0.092 4.544 4.640 -0.007 0.000 0.203 292 D C 2.009 178.369 176.300 0.100 0.000 0.969 292 D CA 0.784 54.853 54.000 0.115 0.000 0.842 292 D CB 0.007 40.878 40.800 0.118 0.000 0.957 292 D HN 0.273 nan 8.370 nan 0.000 0.484 293 L N -0.353 120.911 121.223 0.068 0.000 2.027 293 L HA -0.173 4.163 4.340 -0.007 0.000 0.206 293 L C 2.363 179.250 176.870 0.028 0.000 1.074 293 L CA 0.923 55.764 54.840 0.002 0.000 0.745 293 L CB -0.567 41.430 42.059 -0.104 0.000 0.898 293 L HN 0.010 nan 8.230 nan 0.000 0.433 294 Y N 0.310 120.643 120.300 0.055 0.000 2.256 294 Y HA -0.212 4.333 4.550 -0.007 0.000 0.288 294 Y C 2.500 178.434 175.900 0.057 0.000 1.155 294 Y CA 1.157 59.295 58.100 0.062 0.000 1.203 294 Y CB -0.528 37.972 38.460 0.067 0.000 0.980 294 Y HN 0.138 nan 8.280 nan 0.000 0.530 295 A N -0.899 122.046 122.820 0.209 0.000 2.251 295 A HA 0.082 4.397 4.320 -0.007 0.000 0.209 295 A C 0.617 178.260 177.584 0.099 0.000 1.187 295 A CA 0.339 52.456 52.037 0.132 0.000 0.823 295 A CB -0.231 18.833 19.000 0.106 0.000 0.846 295 A HN 0.369 nan 8.150 nan 0.000 0.486 296 N N 0.554 119.310 118.700 0.094 0.000 2.651 296 N HA 0.044 4.780 4.740 -0.007 0.000 0.277 296 N C -1.278 174.267 175.510 0.058 0.000 1.787 296 N CA -0.139 52.952 53.050 0.068 0.000 0.818 296 N CB 0.264 38.785 38.487 0.057 0.000 1.316 296 N HN 0.505 nan 8.380 nan 0.000 0.503 297 N N 1.182 119.924 118.700 0.070 0.000 2.415 297 N HA 0.164 4.900 4.740 -0.007 0.000 0.246 297 N C -0.812 174.731 175.510 0.056 0.000 1.078 297 N CA -0.166 52.920 53.050 0.062 0.000 0.942 297 N CB 0.869 39.408 38.487 0.088 0.000 1.140 297 N HN -0.124 nan 8.380 nan 0.000 0.501 298 V N 4.558 124.496 119.914 0.040 0.000 2.394 298 V HA 0.279 4.394 4.120 -0.007 0.000 0.282 298 V C 0.311 176.424 176.094 0.032 0.000 1.031 298 V CA -0.577 61.745 62.300 0.036 0.000 0.881 298 V CB 1.288 33.126 31.823 0.026 0.000 0.982 298 V HN 0.725 nan 8.190 nan 0.000 0.451 299 M N 4.261 123.884 119.600 0.038 0.000 2.188 299 M HA 0.480 4.956 4.480 -0.007 0.000 0.357 299 M C -0.006 176.306 176.300 0.021 0.000 1.204 299 M CA 0.778 56.099 55.300 0.035 0.000 1.095 299 M CB 1.513 34.143 32.600 0.050 0.000 1.604 299 M HN 0.747 nan 8.290 nan 0.000 0.464 300 S N 2.636 118.344 115.700 0.012 0.000 2.549 300 S HA 0.938 5.404 4.470 -0.007 0.000 0.280 300 S C -0.633 173.961 174.600 -0.010 0.000 1.109 300 S CA 0.206 58.406 58.200 0.000 0.000 0.905 300 S CB 1.325 64.525 63.200 0.000 0.000 1.081 300 S HN 1.352 nan 8.310 nan 0.000 0.477 301 G N 1.720 110.500 108.800 -0.034 0.000 2.629 301 G HA2 0.158 4.114 3.960 -0.007 0.000 0.686 301 G HA3 0.158 4.114 3.960 -0.007 0.000 0.686 301 G C 0.674 175.523 174.900 -0.086 0.000 1.232 301 G CA -0.064 45.006 45.100 -0.051 0.000 0.803 301 G HN 1.495 nan 8.290 nan 0.000 0.638 302 G N -0.912 107.820 108.800 -0.114 0.000 2.432 302 G HA2 0.048 4.004 3.960 -0.007 0.000 0.219 302 G HA3 0.048 4.004 3.960 -0.007 0.000 0.219 302 G C 1.690 176.504 174.900 -0.143 0.000 1.135 302 G CA 2.259 47.268 45.100 -0.152 0.000 0.767 302 G HN 1.308 nan 8.290 nan 0.000 0.550 303 T N 0.698 115.212 114.554 -0.066 0.000 3.118 303 T HA -0.015 4.331 4.350 -0.007 0.000 0.260 303 T C 2.404 177.165 174.700 0.101 0.000 1.139 303 T CA 1.495 63.607 62.100 0.020 0.000 1.085 303 T CB -0.190 68.718 68.868 0.066 0.000 0.934 303 T HN 0.545 nan 8.240 nan 0.000 0.518 304 T N -0.874 113.697 114.554 0.029 0.000 3.144 304 T HA 0.206 4.552 4.350 -0.007 0.000 0.249 304 T C 1.637 176.362 174.700 0.042 0.000 1.089 304 T CA -0.133 62.014 62.100 0.077 0.000 0.989 304 T CB -0.243 68.653 68.868 0.047 0.000 0.992 304 T HN 0.076 nan 8.240 nan 0.000 0.540 305 M N 0.634 120.177 119.600 -0.094 0.000 2.558 305 M HA 0.236 4.712 4.480 -0.007 0.000 0.255 305 M C -0.300 175.935 176.300 -0.109 0.000 1.113 305 M CA -0.068 55.152 55.300 -0.133 0.000 1.097 305 M CB -0.923 31.548 32.600 -0.216 0.000 1.426 305 M HN 0.338 nan 8.290 nan 0.000 0.488 306 Y N 1.801 122.131 120.300 0.050 0.000 2.805 306 Y HA -0.006 4.539 4.550 -0.008 0.000 0.331 306 Y C -1.679 174.284 175.900 0.105 0.000 1.241 306 Y CA -1.569 56.583 58.100 0.088 0.000 1.546 306 Y CB -0.817 37.708 38.460 0.109 0.000 1.248 306 Y HN 0.113 nan 8.280 nan 0.000 0.559 307 P HA 0.004 nan 4.420 nan 0.000 0.265 307 P C 0.836 178.275 177.300 0.231 0.000 1.187 307 P CA 1.649 64.857 63.100 0.181 0.000 0.766 307 P CB 0.572 32.353 31.700 0.136 0.000 0.820 308 G N 2.554 111.447 108.800 0.156 0.000 2.225 308 G HA2 -0.338 3.618 3.960 -0.007 0.000 0.254 308 G HA3 -0.338 3.618 3.960 -0.007 0.000 0.254 308 G C 0.928 175.910 174.900 0.136 0.000 0.988 308 G CA 0.225 45.408 45.100 0.139 0.000 0.625 308 G HN 0.560 nan 8.290 nan 0.000 0.527 309 I N 0.997 121.681 120.570 0.190 0.000 2.315 309 I HA 0.095 4.261 4.170 -0.007 0.000 0.248 309 I C 2.928 179.155 176.117 0.184 0.000 1.117 309 I CA 2.083 63.522 61.300 0.231 0.000 1.404 309 I CB -0.233 37.939 38.000 0.287 0.000 1.071 309 I HN 0.361 nan 8.210 nan 0.000 0.419 310 A N 0.331 123.231 122.820 0.133 0.000 1.877 310 A HA -0.253 4.063 4.320 -0.007 0.000 0.216 310 A C 1.902 179.533 177.584 0.080 0.000 1.186 310 A CA 2.152 54.253 52.037 0.106 0.000 0.620 310 A CB -0.716 18.333 19.000 0.081 0.000 0.822 310 A HN 0.435 nan 8.150 nan 0.000 0.443 311 D N -0.909 119.524 120.400 0.055 0.000 2.144 311 D HA -0.125 4.511 4.640 -0.007 0.000 0.199 311 D C 2.103 178.397 176.300 -0.009 0.000 0.984 311 D CA 1.414 55.428 54.000 0.022 0.000 0.834 311 D CB -0.257 40.549 40.800 0.009 0.000 0.955 311 D HN 0.373 nan 8.370 nan 0.000 0.465 312 R N 0.253 120.732 120.500 -0.034 0.000 2.075 312 R HA -0.014 4.322 4.340 -0.007 0.000 0.232 312 R C 2.108 178.348 176.300 -0.101 0.000 1.126 312 R CA 1.011 57.010 56.100 -0.168 0.000 0.963 312 R CB -0.416 29.657 30.300 -0.377 0.000 0.858 312 R HN 0.044 nan 8.270 nan 0.000 0.435 313 M N 0.555 120.211 119.600 0.094 0.000 2.108 313 M HA -0.214 4.262 4.480 -0.007 0.000 0.261 313 M C 2.258 178.634 176.300 0.125 0.000 1.066 313 M CA 1.885 57.305 55.300 0.200 0.000 1.107 313 M CB -0.963 31.779 32.600 0.238 0.000 1.356 313 M HN 0.411 nan 8.290 nan 0.000 0.406 314 Q N 0.552 120.400 119.800 0.081 0.000 2.061 314 Q HA -0.236 4.100 4.340 -0.007 0.000 0.204 314 Q C 2.125 178.147 176.000 0.036 0.000 0.984 314 Q CA 1.969 57.810 55.803 0.063 0.000 0.846 314 Q CB -0.092 28.672 28.738 0.044 0.000 0.902 314 Q HN 0.463 nan 8.270 nan 0.000 0.421 315 K N -0.315 120.084 120.400 -0.002 0.000 2.026 315 K HA -0.184 4.132 4.320 -0.007 0.000 0.208 315 K C 1.870 178.458 176.600 -0.020 0.000 1.048 315 K CA 1.558 57.827 56.287 -0.029 0.000 0.929 315 K CB 0.073 32.528 32.500 -0.075 0.000 0.713 315 K HN 0.196 nan 8.250 nan 0.000 0.439 316 E N 0.755 120.943 120.200 -0.020 0.000 2.107 316 E HA -0.123 4.223 4.350 -0.007 0.000 0.191 316 E C 2.095 178.765 176.600 0.117 0.000 0.982 316 E CA 0.669 57.079 56.400 0.016 0.000 0.809 316 E CB -0.056 29.606 29.700 -0.062 0.000 0.756 316 E HN 0.357 nan 8.360 nan 0.000 0.459 317 I N 1.348 122.008 120.570 0.151 0.000 2.315 317 I HA -0.168 3.998 4.170 -0.007 0.000 0.248 317 I C 2.140 178.314 176.117 0.095 0.000 1.117 317 I CA 1.119 62.527 61.300 0.181 0.000 1.404 317 I CB -1.484 36.666 38.000 0.250 0.000 1.071 317 I HN 0.051 nan 8.210 nan 0.000 0.419 318 T N 1.528 116.111 114.554 0.048 0.000 2.720 318 T HA -0.148 4.198 4.350 -0.007 0.000 0.268 318 T C 2.012 176.698 174.700 -0.024 0.000 1.037 318 T CA 1.619 63.715 62.100 -0.005 0.000 1.144 318 T CB -0.268 68.596 68.868 -0.008 0.000 0.864 318 T HN 0.464 nan 8.240 nan 0.000 0.444 319 A N 0.651 123.461 122.820 -0.016 0.000 2.015 319 A HA 0.110 4.426 4.320 -0.007 0.000 0.219 319 A C 2.194 179.734 177.584 -0.073 0.000 1.163 319 A CA 0.993 53.010 52.037 -0.034 0.000 0.646 319 A CB -0.565 18.423 19.000 -0.020 0.000 0.806 319 A HN 0.496 nan 8.150 nan 0.000 0.448 320 L N -1.298 119.860 121.223 -0.108 0.000 2.307 320 L HA 0.191 4.527 4.340 -0.007 0.000 0.211 320 L C 1.543 178.266 176.870 -0.245 0.000 1.099 320 L CA 0.244 54.895 54.840 -0.315 0.000 0.816 320 L CB -0.307 41.419 42.059 -0.556 0.000 0.952 320 L HN 0.378 nan 8.230 nan 0.000 0.455 321 A N -0.041 122.739 122.820 -0.066 0.000 2.271 321 A HA 0.534 4.850 4.320 -0.007 0.000 0.288 321 A C -2.229 175.314 177.584 -0.068 0.000 1.094 321 A CA -1.235 50.789 52.037 -0.022 0.000 0.828 321 A CB -0.328 18.492 19.000 -0.300 0.000 1.091 321 A HN -0.077 nan 8.150 nan 0.000 0.493 322 P HA 0.049 nan 4.420 nan 0.000 0.268 322 P C 0.911 178.165 177.300 -0.077 0.000 1.208 322 P CA 0.527 63.598 63.100 -0.049 0.000 0.777 322 P CB 0.613 32.292 31.700 -0.035 0.000 0.875 323 S N -0.214 115.458 115.700 -0.046 0.000 2.447 323 S HA -0.132 4.334 4.470 -0.007 0.000 0.233 323 S C 1.602 176.175 174.600 -0.045 0.000 1.006 323 S CA 1.593 59.767 58.200 -0.043 0.000 0.957 323 S CB -0.981 62.203 63.200 -0.026 0.000 0.773 323 S HN 0.532 nan 8.310 nan 0.000 0.507 324 T N 0.675 115.203 114.554 -0.045 0.000 3.122 324 T HA 0.393 4.739 4.350 -0.007 0.000 0.250 324 T C 0.208 174.875 174.700 -0.054 0.000 1.067 324 T CA -0.428 61.650 62.100 -0.037 0.000 0.966 324 T CB -0.545 68.311 68.868 -0.020 0.000 1.002 324 T HN 0.370 nan 8.240 nan 0.000 0.542 325 M N 2.882 122.420 119.600 -0.103 0.000 2.200 325 M HA 0.302 4.778 4.480 -0.007 0.000 0.355 325 M C 0.005 176.240 176.300 -0.108 0.000 1.283 325 M CA -0.359 54.850 55.300 -0.150 0.000 1.124 325 M CB 0.573 32.948 32.600 -0.375 0.000 1.625 325 M HN -0.069 nan 8.290 nan 0.000 0.463 326 K N 5.688 126.059 120.400 -0.049 0.000 2.316 326 K HA 0.290 4.606 4.320 -0.007 0.000 0.289 326 K C -1.360 175.252 176.600 0.020 0.000 1.070 326 K CA -0.343 55.940 56.287 -0.006 0.000 0.928 326 K CB 0.315 32.829 32.500 0.023 0.000 1.039 326 K HN 0.621 nan 8.250 nan 0.000 0.480 327 I N 4.387 124.971 120.570 0.024 0.000 2.354 327 I HA 0.317 4.483 4.170 -0.007 0.000 0.292 327 I C -0.347 175.820 176.117 0.084 0.000 0.989 327 I CA -0.528 60.820 61.300 0.080 0.000 1.188 327 I CB 1.270 39.308 38.000 0.065 0.000 1.342 327 I HN 0.674 nan 8.210 nan 0.000 0.457 328 K N 6.508 126.972 120.400 0.106 0.000 2.507 328 K HA 0.572 4.888 4.320 -0.007 0.000 0.251 328 K C -1.455 175.199 176.600 0.090 0.000 0.943 328 K CA -0.549 55.788 56.287 0.083 0.000 0.794 328 K CB 1.735 34.277 32.500 0.070 0.000 1.188 328 K HN 0.350 nan 8.250 nan 0.000 0.428 329 I N 5.856 126.474 120.570 0.080 0.000 2.339 329 I HA 0.323 4.489 4.170 -0.007 0.000 0.290 329 I C -0.295 175.861 176.117 0.065 0.000 0.994 329 I CA -0.844 60.504 61.300 0.081 0.000 1.191 329 I CB 0.961 39.014 38.000 0.089 0.000 1.343 329 I HN 0.539 nan 8.210 nan 0.000 0.458 330 I N 5.493 126.099 120.570 0.060 0.000 2.339 330 I HA 0.528 4.694 4.170 -0.007 0.000 0.290 330 I C 0.400 176.546 176.117 0.048 0.000 0.994 330 I CA -0.099 61.231 61.300 0.050 0.000 1.191 330 I CB 1.772 39.799 38.000 0.045 0.000 1.343 330 I HN 0.675 nan 8.210 nan 0.000 0.458 331 A N 7.608 130.455 122.820 0.045 0.000 2.893 331 A HA 0.715 5.031 4.320 -0.007 0.000 0.333 331 A C -2.588 175.017 177.584 0.034 0.000 1.152 331 A CA -1.372 50.691 52.037 0.043 0.000 0.782 331 A CB -0.304 18.727 19.000 0.052 0.000 1.108 331 A HN 0.413 nan 8.150 nan 0.000 0.469 332 P HA 0.188 nan 4.420 nan 0.000 0.268 332 P C -2.031 175.283 177.300 0.025 0.000 1.205 332 P CA -0.941 62.178 63.100 0.032 0.000 0.771 332 P CB 0.593 32.316 31.700 0.038 0.000 0.858 333 P HA -0.157 nan 4.420 nan 0.000 0.220 333 P C 0.929 178.239 177.300 0.017 0.000 1.148 333 P CA 1.263 64.375 63.100 0.020 0.000 0.803 333 P CB -0.115 31.601 31.700 0.027 0.000 0.782 334 E N 0.723 120.946 120.200 0.039 0.000 2.403 334 E HA -0.071 4.275 4.350 -0.007 0.000 0.187 334 E C 1.286 177.899 176.600 0.021 0.000 1.073 334 E CA 0.010 56.452 56.400 0.070 0.000 0.888 334 E CB -0.592 29.183 29.700 0.125 0.000 1.035 334 E HN 0.388 nan 8.360 nan 0.000 0.471 335 R N 1.192 121.675 120.500 -0.029 0.000 2.316 335 R HA 0.056 4.392 4.340 -0.007 0.000 0.202 335 R C 1.476 177.700 176.300 -0.127 0.000 1.029 335 R CA 0.300 56.376 56.100 -0.041 0.000 1.018 335 R CB -0.297 29.990 30.300 -0.021 0.000 0.888 335 R HN -0.025 nan 8.270 nan 0.000 0.471 336 K N 0.175 120.395 120.400 -0.301 0.000 2.280 336 K HA -0.129 4.187 4.320 -0.007 0.000 0.202 336 K C 0.201 176.480 176.600 -0.536 0.000 1.047 336 K CA 1.275 57.236 56.287 -0.544 0.000 0.942 336 K CB 0.036 31.931 32.500 -1.010 0.000 0.739 336 K HN 0.327 nan 8.250 nan 0.000 0.457 337 Y N -1.065 119.255 120.300 0.033 0.000 2.641 337 Y HA 0.228 4.773 4.550 -0.008 0.000 0.248 337 Y C 1.625 177.611 175.900 0.144 0.000 1.170 337 Y CA -0.611 57.537 58.100 0.080 0.000 1.201 337 Y CB 0.371 38.856 38.460 0.042 0.000 1.232 337 Y HN -0.115 nan 8.280 nan 0.000 0.537 338 S N -0.135 115.665 115.700 0.166 0.000 2.370 338 S HA -0.163 4.303 4.470 -0.007 0.000 0.226 338 S C 2.190 176.860 174.600 0.117 0.000 1.033 338 S CA 1.671 59.948 58.200 0.129 0.000 1.011 338 S CB -0.368 62.867 63.200 0.058 0.000 0.852 338 S HN 0.286 nan 8.310 nan 0.000 0.457 339 V N 0.057 120.037 119.914 0.109 0.000 2.287 339 V HA -0.210 3.906 4.120 -0.007 0.000 0.248 339 V C 1.848 177.997 176.094 0.092 0.000 1.053 339 V CA 1.918 64.258 62.300 0.067 0.000 1.027 339 V CB -0.711 31.149 31.823 0.062 0.000 0.646 339 V HN 0.701 nan 8.190 nan 0.000 0.447 340 W N 0.419 121.744 121.300 0.042 0.000 2.358 340 W HA -0.172 4.484 4.660 -0.007 0.000 0.303 340 W C 2.230 178.764 176.519 0.025 0.000 1.208 340 W CA 1.811 59.176 57.345 0.034 0.000 1.274 340 W CB -0.175 29.315 29.460 0.050 0.000 1.138 340 W HN 0.179 nan 8.180 nan 0.000 0.515 341 I N 0.412 121.176 120.570 0.324 0.000 2.226 341 I HA -0.207 3.959 4.170 -0.007 0.000 0.245 341 I C 2.661 178.745 176.117 -0.055 0.000 1.100 341 I CA 1.556 62.973 61.300 0.194 0.000 1.374 341 I CB -1.234 36.926 38.000 0.265 0.000 1.057 341 I HN 0.170 nan 8.210 nan 0.000 0.413 342 G N 0.455 109.234 108.800 -0.036 0.000 2.418 342 G HA2 -0.193 3.763 3.960 -0.007 0.000 0.217 342 G HA3 -0.193 3.763 3.960 -0.007 0.000 0.217 342 G C 1.734 176.533 174.900 -0.168 0.000 1.158 342 G CA 0.819 45.884 45.100 -0.059 0.000 0.771 342 G HN 0.496 nan 8.290 nan 0.000 0.545 343 G N 0.366 109.005 108.800 -0.268 0.000 2.440 343 G HA2 -0.214 3.742 3.960 -0.007 0.000 0.218 343 G HA3 -0.214 3.742 3.960 -0.007 0.000 0.218 343 G C 2.101 176.718 174.900 -0.473 0.000 1.154 343 G CA 1.647 46.523 45.100 -0.373 0.000 0.767 343 G HN 0.521 nan 8.290 nan 0.000 0.552 344 S N 0.151 115.479 115.700 -0.619 0.000 2.355 344 S HA -0.050 4.416 4.470 -0.007 0.000 0.222 344 S C 2.432 176.865 174.600 -0.277 0.000 1.031 344 S CA 1.103 58.982 58.200 -0.535 0.000 0.993 344 S CB -0.283 62.483 63.200 -0.723 0.000 0.859 344 S HN 0.364 nan 8.310 nan 0.000 0.453 345 I N 1.023 121.461 120.570 -0.220 0.000 2.142 345 I HA -0.158 4.008 4.170 -0.007 0.000 0.240 345 I C 2.400 178.380 176.117 -0.229 0.000 1.078 345 I CA 1.047 62.255 61.300 -0.154 0.000 1.343 345 I CB -0.418 37.522 38.000 -0.100 0.000 1.046 345 I HN 0.329 nan 8.210 nan 0.000 0.405 346 L N 1.303 122.332 121.223 -0.323 0.000 2.012 346 L HA -0.175 4.161 4.340 -0.007 0.000 0.210 346 L C 2.514 178.888 176.870 -0.826 0.000 1.073 346 L CA 2.233 56.741 54.840 -0.553 0.000 0.748 346 L CB -0.802 40.890 42.059 -0.612 0.000 0.891 346 L HN 0.208 nan 8.230 nan 0.000 0.431 347 A N -1.869 120.532 122.820 -0.699 0.000 2.070 347 A HA -0.125 4.190 4.320 -0.007 0.000 0.220 347 A C 2.255 179.841 177.584 0.003 0.000 1.159 347 A CA 1.719 53.493 52.037 -0.438 0.000 0.656 347 A CB -0.631 18.311 19.000 -0.097 0.000 0.800 347 A HN 0.560 nan 8.150 nan 0.000 0.453 348 S N -0.641 115.020 115.700 -0.065 0.000 2.501 348 S HA 0.229 4.695 4.470 -0.007 0.000 0.220 348 S C 0.603 175.224 174.600 0.035 0.000 0.997 348 S CA -0.287 57.933 58.200 0.033 0.000 0.919 348 S CB -0.222 62.978 63.200 0.001 0.000 0.778 348 S HN 0.479 nan 8.310 nan 0.000 0.523 349 L N 2.777 123.988 121.223 -0.020 0.000 2.453 349 L HA 0.061 4.397 4.340 -0.007 0.000 0.272 349 L C 1.821 178.732 176.870 0.068 0.000 1.182 349 L CA -0.355 54.485 54.840 -0.001 0.000 0.858 349 L CB 0.709 42.738 42.059 -0.049 0.000 1.120 349 L HN 0.302 nan 8.230 nan 0.000 0.474 350 S N 0.394 116.121 115.700 0.045 0.000 2.370 350 S HA -0.232 4.234 4.470 -0.007 0.000 0.226 350 S C 1.769 176.398 174.600 0.048 0.000 1.033 350 S CA 1.697 59.929 58.200 0.053 0.000 1.011 350 S CB -0.378 62.840 63.200 0.030 0.000 0.852 350 S HN 0.826 nan 8.310 nan 0.000 0.457 351 T N -0.230 114.343 114.554 0.031 0.000 3.072 351 T HA 0.064 4.410 4.350 -0.007 0.000 0.266 351 T C 1.019 175.735 174.700 0.026 0.000 1.127 351 T CA 0.651 62.762 62.100 0.018 0.000 1.107 351 T CB -0.733 68.136 68.868 0.002 0.000 0.910 351 T HN 0.472 nan 8.240 nan 0.000 0.513 352 F N 1.109 120.976 119.950 -0.138 0.000 2.615 352 F HA 0.232 4.755 4.527 -0.006 0.000 0.297 352 F C 2.136 177.791 175.800 -0.241 0.000 1.124 352 F CA 0.301 58.148 58.000 -0.254 0.000 1.451 352 F CB -0.044 38.734 39.000 -0.371 0.000 1.103 352 F HN 0.085 nan 8.300 nan 0.000 0.569 353 Q N 0.672 120.424 119.800 -0.079 0.000 2.167 353 Q HA -0.234 4.101 4.340 -0.007 0.000 0.202 353 Q C 2.063 178.053 176.000 -0.016 0.000 0.970 353 Q CA 1.775 57.609 55.803 0.051 0.000 0.855 353 Q CB -0.784 28.057 28.738 0.171 0.000 0.911 353 Q HN 0.726 nan 8.270 nan 0.000 0.438 354 Q N -0.851 118.889 119.800 -0.099 0.000 2.364 354 Q HA -0.028 4.308 4.340 -0.007 0.000 0.207 354 Q C 1.681 177.586 176.000 -0.159 0.000 0.970 354 Q CA 1.109 56.864 55.803 -0.079 0.000 0.888 354 Q CB -0.187 28.518 28.738 -0.054 0.000 0.951 354 Q HN 0.289 nan 8.270 nan 0.000 0.469 355 M N -0.759 118.570 119.600 -0.451 0.000 2.514 355 M HA 0.110 4.586 4.480 -0.007 0.000 0.258 355 M C -0.350 175.706 176.300 -0.406 0.000 1.119 355 M CA -0.020 54.976 55.300 -0.506 0.000 1.111 355 M CB 0.113 32.229 32.600 -0.807 0.000 1.390 355 M HN 0.172 nan 8.290 nan 0.000 0.475 356 W N 2.012 123.040 121.300 -0.453 0.000 2.314 356 W HA -0.002 4.653 4.660 -0.007 0.000 0.339 356 W C 0.110 176.650 176.519 0.035 0.000 1.293 356 W CA -0.618 56.648 57.345 -0.131 0.000 1.288 356 W CB 0.192 29.599 29.460 -0.088 0.000 1.186 356 W HN -0.030 nan 8.180 nan 0.000 0.566 357 I N 3.902 124.730 120.570 0.429 0.000 2.379 357 I HA 0.051 4.217 4.170 -0.007 0.000 0.290 357 I C 0.930 177.291 176.117 0.408 0.000 1.063 357 I CA -0.350 61.164 61.300 0.356 0.000 1.351 357 I CB -0.493 37.739 38.000 0.387 0.000 1.410 357 I HN 0.372 nan 8.210 nan 0.000 0.505 358 T N 2.561 117.262 114.554 0.245 0.000 2.899 358 T HA 0.218 4.564 4.350 -0.007 0.000 0.284 358 T C 1.080 175.794 174.700 0.024 0.000 1.004 358 T CA -0.702 61.502 62.100 0.173 0.000 1.043 358 T CB 1.906 70.820 68.868 0.076 0.000 1.013 358 T HN 0.511 nan 8.240 nan 0.000 0.518 359 K N 0.648 121.051 120.400 0.006 0.000 2.113 359 K HA -0.193 4.123 4.320 -0.007 0.000 0.208 359 K C 2.309 178.780 176.600 -0.215 0.000 1.047 359 K CA 1.835 57.955 56.287 -0.278 0.000 0.928 359 K CB -0.487 32.006 32.500 -0.012 0.000 0.716 359 K HN 0.795 nan 8.250 nan 0.000 0.446 360 Q N -0.079 119.666 119.800 -0.092 0.000 2.123 360 Q HA -0.116 4.220 4.340 -0.007 0.000 0.199 360 Q C 1.639 177.594 176.000 -0.075 0.000 0.966 360 Q CA 1.517 57.279 55.803 -0.068 0.000 0.845 360 Q CB 0.077 28.794 28.738 -0.036 0.000 0.907 360 Q HN 0.472 nan 8.270 nan 0.000 0.439 361 E N -0.619 119.546 120.200 -0.058 0.000 2.106 361 E HA -0.217 4.129 4.350 -0.007 0.000 0.192 361 E C 1.626 178.185 176.600 -0.067 0.000 0.984 361 E CA 1.045 57.423 56.400 -0.037 0.000 0.806 361 E CB -0.179 29.532 29.700 0.018 0.000 0.750 361 E HN 0.398 nan 8.360 nan 0.000 0.458 362 Y N 2.346 122.467 120.300 -0.299 0.000 2.224 362 Y HA -0.233 4.313 4.550 -0.007 0.000 0.289 362 Y C 1.607 177.358 175.900 -0.248 0.000 1.146 362 Y CA 1.677 59.558 58.100 -0.364 0.000 1.182 362 Y CB -0.026 37.878 38.460 -0.926 0.000 0.983 362 Y HN -0.043 nan 8.280 nan 0.000 0.524 363 D N 0.077 120.324 120.400 -0.255 0.000 2.178 363 D HA -0.153 4.483 4.640 -0.007 0.000 0.201 363 D C 1.819 177.989 176.300 -0.217 0.000 0.980 363 D CA 1.694 55.547 54.000 -0.244 0.000 0.842 363 D CB -0.100 40.627 40.800 -0.122 0.000 0.948 363 D HN 0.628 nan 8.370 nan 0.000 0.472 364 E N 0.198 120.298 120.200 -0.167 0.000 2.086 364 E HA 0.092 4.438 4.350 -0.007 0.000 0.190 364 E C 1.848 178.369 176.600 -0.132 0.000 0.975 364 E CA 0.771 57.099 56.400 -0.121 0.000 0.813 364 E CB 0.157 29.810 29.700 -0.078 0.000 0.768 364 E HN 0.156 nan 8.360 nan 0.000 0.457 365 A N 0.770 123.500 122.820 -0.150 0.000 2.140 365 A HA 0.445 4.761 4.320 -0.007 0.000 0.209 365 A C 1.152 178.639 177.584 -0.163 0.000 1.181 365 A CA 0.723 52.689 52.037 -0.118 0.000 0.824 365 A CB 0.028 18.989 19.000 -0.065 0.000 0.879 365 A HN 0.277 nan 8.150 nan 0.000 0.480 366 G N -0.878 107.734 108.800 -0.314 0.000 2.760 366 G HA2 -0.143 3.813 3.960 -0.007 0.000 0.246 366 G HA3 -0.143 3.813 3.960 -0.007 0.000 0.246 366 G C -1.474 173.324 174.900 -0.169 0.000 1.359 366 G CA -0.243 44.637 45.100 -0.367 0.000 0.861 366 G HN 0.066 nan 8.290 nan 0.000 0.541 367 P HA -0.116 nan 4.420 nan 0.000 0.216 367 P C 2.218 179.512 177.300 -0.011 0.000 1.153 367 P CA 2.777 65.961 63.100 0.141 0.000 0.858 367 P CB -0.187 31.578 31.700 0.108 0.000 0.789 368 S N -1.115 114.558 115.700 -0.045 0.000 2.507 368 S HA -0.117 4.348 4.470 -0.007 0.000 0.235 368 S C 1.897 176.407 174.600 -0.150 0.000 0.988 368 S CA 0.359 58.488 58.200 -0.118 0.000 0.944 368 S CB -1.612 61.666 63.200 0.129 0.000 0.762 368 S HN 0.114 nan 8.310 nan 0.000 0.526 369 I N 1.147 121.683 120.570 -0.056 0.000 2.315 369 I HA -0.167 3.998 4.170 -0.007 0.000 0.251 369 I C 2.269 178.367 176.117 -0.032 0.000 1.125 369 I CA 1.179 62.475 61.300 -0.007 0.000 1.392 369 I CB -0.226 37.800 38.000 0.044 0.000 1.065 369 I HN 0.310 nan 8.210 nan 0.000 0.424 370 V N 1.661 121.502 119.914 -0.121 0.000 2.720 370 V HA -0.212 3.904 4.120 -0.007 0.000 0.256 370 V C 1.369 177.382 176.094 -0.134 0.000 1.082 370 V CA 1.104 63.327 62.300 -0.129 0.000 1.101 370 V CB -0.906 30.831 31.823 -0.142 0.000 0.693 370 V HN 0.411 nan 8.190 nan 0.000 0.479 371 H N 0.000 119.089 119.070 0.032 0.000 2.539 371 H HA 0.000 4.552 4.556 -0.007 0.000 0.296 371 H CA 0.000 56.058 56.048 0.017 0.000 1.023 371 H CB 0.000 29.776 29.762 0.023 0.000 1.292 371 H HN 0.000 nan 8.280 nan 0.000 0.496