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 1bto_1_A DATA FIRST_RESID 1 DATA SEQUENCE STAGKVIKCK AAVLWEEKKP FSIEEVEVAP PKAHEVRIKM VATGICRSDD DATA SEQUENCE HVVSGTLVTP LPVIAGHEAA GIVESIGEGV TTVRPGDKVI PLFTPQCGKC DATA SEQUENCE RVCKHPEGNF CLKNDLSMPR GTMQDGTSRF TCRGKPIHHF LGTSTFSQYT DATA SEQUENCE VVDEISVAKI DAASPLEKVC LIGCGFSTGY GSAVKVAKVT QGSTCAVFGL DATA SEQUENCE GGVGLSVIMG CKAAGAARII GVDINKDKFA KAKEVGATEC VNPQDYKKPI DATA SEQUENCE QEVLTEMSNG GVDFSFEVIG RLDTMVTALS CCQEAYGVSV IVGVPPDSQN DATA SEQUENCE LSMNPMLLLS GRTWKGAIFG GFKSKDSVPK LVADFMAKKF ALDPLITHVL DATA SEQUENCE PFEKINEGFD LLRSGESIRT ILTF 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.586 174.600 -0.024 0.000 1.055 1 S CA 0.000 58.194 58.200 -0.011 0.000 1.107 1 S CB 0.000 63.198 63.200 -0.003 0.000 0.593 2 T N 1.107 115.641 114.554 -0.034 0.000 3.060 2 T HA 0.666 5.035 4.350 0.031 0.000 0.249 2 T C 0.788 175.451 174.700 -0.061 0.000 1.079 2 T CA 0.602 62.662 62.100 -0.066 0.000 1.013 2 T CB 0.132 68.928 68.868 -0.121 0.000 0.975 2 T HN 0.862 nan 8.240 nan 0.000 0.518 3 A N 1.045 123.842 122.820 -0.038 0.000 2.567 3 A HA 0.490 4.828 4.320 0.031 0.000 0.240 3 A C 1.767 179.328 177.584 -0.038 0.000 1.053 3 A CA 0.376 52.392 52.037 -0.034 0.000 0.755 3 A CB -1.114 17.872 19.000 -0.023 0.000 0.978 3 A HN 1.437 nan 8.150 nan 0.000 0.507 4 G N 1.755 110.530 108.800 -0.041 0.000 2.179 4 G HA2 -0.233 3.746 3.960 0.031 0.000 0.260 4 G HA3 -0.233 3.746 3.960 0.031 0.000 0.260 4 G C 0.204 175.079 174.900 -0.041 0.000 0.977 4 G CA 0.910 45.987 45.100 -0.038 0.000 0.641 4 G HN 0.886 nan 8.290 nan 0.000 0.533 5 K N -0.111 120.258 120.400 -0.052 0.000 2.267 5 K HA 0.642 4.980 4.320 0.031 0.000 0.246 5 K C 0.276 176.835 176.600 -0.068 0.000 0.954 5 K CA -1.028 55.227 56.287 -0.053 0.000 0.824 5 K CB 2.770 35.238 32.500 -0.053 0.000 1.167 5 K HN 0.011 nan 8.250 nan 0.000 0.431 6 V N 3.075 122.955 119.914 -0.055 0.000 2.599 6 V HA 0.026 4.165 4.120 0.031 0.000 0.300 6 V C 0.378 176.422 176.094 -0.083 0.000 1.034 6 V CA 0.330 62.595 62.300 -0.057 0.000 1.115 6 V CB -0.006 31.799 31.823 -0.030 0.000 0.934 6 V HN 0.543 nan 8.190 nan 0.000 0.485 7 I N 5.335 125.836 120.570 -0.116 0.000 2.412 7 I HA 0.398 4.587 4.170 0.031 0.000 0.296 7 I C 0.173 176.243 176.117 -0.077 0.000 0.987 7 I CA -0.562 60.633 61.300 -0.175 0.000 1.180 7 I CB 1.462 39.212 38.000 -0.416 0.000 1.340 7 I HN 0.533 nan 8.210 nan 0.000 0.455 8 K N 5.907 126.279 120.400 -0.046 0.000 2.213 8 K HA 0.604 4.942 4.320 0.031 0.000 0.270 8 K C -0.919 175.714 176.600 0.056 0.000 1.002 8 K CA -0.503 55.798 56.287 0.023 0.000 0.868 8 K CB 1.494 34.012 32.500 0.030 0.000 1.093 8 K HN 0.782 nan 8.250 nan 0.000 0.454 9 C N -0.098 119.273 119.300 0.117 0.000 3.332 9 C HA 0.498 4.977 4.460 0.031 0.000 0.329 9 C C -1.208 173.901 174.990 0.198 0.000 1.434 9 C CA -1.341 57.786 59.018 0.182 0.000 1.314 9 C CB 1.024 28.937 27.740 0.289 0.000 1.664 9 C HN 0.713 nan 8.230 nan 0.000 0.457 10 K N 1.107 121.650 120.400 0.239 0.000 2.174 10 K HA 0.715 5.053 4.320 0.031 0.000 0.275 10 K C -0.156 176.658 176.600 0.356 0.000 1.015 10 K CA 0.228 56.683 56.287 0.280 0.000 0.933 10 K CB 1.644 34.341 32.500 0.329 0.000 1.025 10 K HN 1.059 nan 8.250 nan 0.000 0.463 11 A N 1.065 124.080 122.820 0.325 0.000 2.587 11 A HA 0.681 5.020 4.320 0.031 0.000 0.293 11 A C -1.503 176.257 177.584 0.293 0.000 1.087 11 A CA -0.829 51.419 52.037 0.352 0.000 0.692 11 A CB 1.720 20.783 19.000 0.105 0.000 1.291 11 A HN 0.668 nan 8.150 nan 0.000 0.407 12 A N 1.091 124.116 122.820 0.343 0.000 2.294 12 A HA 0.585 4.924 4.320 0.031 0.000 0.316 12 A C -0.363 177.302 177.584 0.136 0.000 1.359 12 A CA -0.281 51.833 52.037 0.128 0.000 0.956 12 A CB -0.317 18.627 19.000 -0.093 0.000 1.155 12 A HN 1.132 nan 8.150 nan 0.000 0.544 13 V N 3.391 123.318 119.914 0.022 0.000 2.481 13 V HA 0.342 4.480 4.120 0.031 0.000 0.286 13 V C -0.186 175.775 176.094 -0.221 0.000 1.042 13 V CA -0.529 61.635 62.300 -0.227 0.000 0.928 13 V CB 1.442 32.914 31.823 -0.585 0.000 0.986 13 V HN 0.769 nan 8.190 nan 0.000 0.462 14 L N 4.126 125.187 121.223 -0.271 0.000 2.277 14 L HA 0.442 4.801 4.340 0.031 0.000 0.284 14 L C -0.081 176.616 176.870 -0.287 0.000 1.028 14 L CA 0.255 54.930 54.840 -0.275 0.000 0.835 14 L CB 0.881 42.775 42.059 -0.276 0.000 1.215 14 L HN 0.733 nan 8.230 nan 0.000 0.425 15 W N 2.923 124.175 121.300 -0.080 0.000 2.576 15 W HA 0.152 4.832 4.660 0.033 0.000 0.275 15 W C 0.628 177.114 176.519 -0.055 0.000 1.241 15 W CA 0.295 57.613 57.345 -0.045 0.000 1.328 15 W CB 0.410 29.847 29.460 -0.039 0.000 1.092 15 W HN 0.583 nan 8.180 nan 0.000 0.586 16 E N -0.506 119.761 120.200 0.113 0.000 2.407 16 E HA 0.153 4.521 4.350 0.031 0.000 0.279 16 E C -1.079 175.489 176.600 -0.055 0.000 1.012 16 E CA -0.888 55.533 56.400 0.035 0.000 0.800 16 E CB 1.215 30.950 29.700 0.058 0.000 1.276 16 E HN -0.084 nan 8.360 nan 0.000 0.452 17 E N 1.037 121.204 120.200 -0.055 0.000 2.415 17 E HA -0.026 4.342 4.350 0.031 0.000 0.262 17 E C -0.609 175.937 176.600 -0.091 0.000 1.038 17 E CA 0.341 56.691 56.400 -0.083 0.000 0.921 17 E CB 0.353 30.022 29.700 -0.052 0.000 0.950 17 E HN 0.587 nan 8.360 nan 0.000 0.438 18 K N 0.948 121.280 120.400 -0.114 0.000 3.069 18 K HA -0.170 4.168 4.320 0.031 0.000 0.267 18 K C -0.832 175.699 176.600 -0.115 0.000 1.082 18 K CA 0.766 56.993 56.287 -0.100 0.000 0.782 18 K CB -0.605 31.862 32.500 -0.055 0.000 1.230 18 K HN 0.362 nan 8.250 nan 0.000 0.488 19 K N -0.396 119.900 120.400 -0.173 0.000 2.395 19 K HA 0.481 4.819 4.320 0.031 0.000 0.247 19 K C -2.642 173.795 176.600 -0.272 0.000 0.973 19 K CA -2.277 53.914 56.287 -0.160 0.000 0.828 19 K CB 1.288 33.727 32.500 -0.103 0.000 1.272 19 K HN -0.254 nan 8.250 nan 0.000 0.439 20 P HA 0.148 nan 4.420 nan 0.000 0.270 20 P C -0.382 176.762 177.300 -0.260 0.000 1.223 20 P CA -0.106 62.873 63.100 -0.200 0.000 0.785 20 P CB 0.214 31.871 31.700 -0.071 0.000 0.923 21 F N -0.196 119.640 119.950 -0.190 0.000 2.506 21 F HA 0.193 4.739 4.527 0.032 0.000 0.351 21 F C 1.483 177.231 175.800 -0.087 0.000 1.136 21 F CA 0.563 58.461 58.000 -0.170 0.000 1.298 21 F CB 0.346 39.193 39.000 -0.255 0.000 1.145 21 F HN 0.103 nan 8.300 nan 0.000 0.593 22 S N 4.125 119.919 115.700 0.158 0.000 2.498 22 S HA 0.448 4.937 4.470 0.031 0.000 0.324 22 S C -0.571 174.098 174.600 0.115 0.000 1.071 22 S CA -0.894 57.399 58.200 0.154 0.000 1.113 22 S CB -0.135 63.254 63.200 0.315 0.000 0.976 22 S HN 0.395 nan 8.310 nan 0.000 0.462 23 I N 5.704 126.299 120.570 0.042 0.000 2.483 23 I HA 0.246 4.435 4.170 0.031 0.000 0.291 23 I C 0.657 176.823 176.117 0.082 0.000 1.112 23 I CA 0.554 61.858 61.300 0.007 0.000 1.350 23 I CB -0.497 37.449 38.000 -0.091 0.000 1.419 23 I HN 0.708 nan 8.210 nan 0.000 0.523 24 E N 4.786 125.061 120.200 0.125 0.000 2.410 24 E HA 0.335 4.704 4.350 0.031 0.000 0.269 24 E C -0.780 175.908 176.600 0.147 0.000 0.937 24 E CA -0.926 55.564 56.400 0.149 0.000 0.793 24 E CB 2.206 32.032 29.700 0.210 0.000 1.314 24 E HN 0.455 nan 8.360 nan 0.000 0.447 25 E N 1.443 121.725 120.200 0.137 0.000 2.289 25 E HA 0.287 4.655 4.350 0.031 0.000 0.278 25 E C -0.619 176.062 176.600 0.135 0.000 1.032 25 E CA -0.507 55.972 56.400 0.131 0.000 0.854 25 E CB 0.957 30.721 29.700 0.107 0.000 1.046 25 E HN 0.346 nan 8.360 nan 0.000 0.409 26 V N 0.775 120.771 119.914 0.137 0.000 3.126 26 V HA 0.593 4.732 4.120 0.031 0.000 0.314 26 V C -0.803 175.376 176.094 0.140 0.000 1.138 26 V CA -0.966 61.418 62.300 0.140 0.000 1.034 26 V CB 1.891 33.797 31.823 0.138 0.000 1.075 26 V HN 0.731 nan 8.190 nan 0.000 0.442 27 E N 0.906 121.191 120.200 0.142 0.000 2.158 27 E HA 0.639 5.008 4.350 0.031 0.000 0.271 27 E C -1.412 175.262 176.600 0.123 0.000 0.911 27 E CA -0.704 55.757 56.400 0.102 0.000 0.767 27 E CB 2.301 32.043 29.700 0.070 0.000 1.120 27 E HN 0.613 nan 8.360 nan 0.000 0.405 28 V N 2.744 122.701 119.914 0.072 0.000 2.347 28 V HA 0.430 4.569 4.120 0.031 0.000 0.280 28 V C 0.330 176.386 176.094 -0.063 0.000 1.021 28 V CA -0.733 61.570 62.300 0.005 0.000 0.847 28 V CB 1.158 33.008 31.823 0.046 0.000 0.990 28 V HN 0.810 nan 8.190 nan 0.000 0.444 29 A N 8.453 131.219 122.820 -0.090 0.000 2.366 29 A HA 0.641 4.979 4.320 0.031 0.000 0.249 29 A C -2.107 175.428 177.584 -0.082 0.000 1.084 29 A CA -1.109 50.885 52.037 -0.073 0.000 0.794 29 A CB -0.151 18.812 19.000 -0.061 0.000 1.034 29 A HN 0.653 nan 8.150 nan 0.000 0.491 30 P HA 0.187 nan 4.420 nan 0.000 0.270 30 P C -2.662 174.602 177.300 -0.059 0.000 1.223 30 P CA -1.103 61.960 63.100 -0.061 0.000 0.785 30 P CB -0.527 31.142 31.700 -0.052 0.000 0.923 31 P HA 0.152 nan 4.420 nan 0.000 0.271 31 P C -0.025 177.244 177.300 -0.050 0.000 1.216 31 P CA 0.300 63.370 63.100 -0.050 0.000 0.771 31 P CB 0.781 32.456 31.700 -0.042 0.000 0.864 32 K N 1.481 121.852 120.400 -0.048 0.000 2.488 32 K HA 0.544 4.882 4.320 0.031 0.000 0.255 32 K C 0.448 177.014 176.600 -0.057 0.000 1.036 32 K CA -0.832 55.428 56.287 -0.045 0.000 0.990 32 K CB 0.316 32.796 32.500 -0.034 0.000 1.304 32 K HN 0.465 nan 8.250 nan 0.000 0.505 33 A N 1.435 124.218 122.820 -0.061 0.000 2.567 33 A HA -0.036 4.303 4.320 0.031 0.000 0.240 33 A C -0.157 177.376 177.584 -0.084 0.000 1.053 33 A CA 0.384 52.341 52.037 -0.134 0.000 0.755 33 A CB -0.531 18.425 19.000 -0.073 0.000 0.978 33 A HN 0.887 nan 8.150 nan 0.000 0.507 34 H N -0.141 118.913 119.070 -0.027 0.000 2.820 34 H HA -0.131 4.442 4.556 0.029 0.000 0.295 34 H C -0.096 175.212 175.328 -0.034 0.000 1.187 34 H CA 1.575 57.606 56.048 -0.029 0.000 1.144 34 H CB -1.546 28.198 29.762 -0.030 0.000 1.354 34 H HN 0.889 nan 8.280 nan 0.000 0.395 35 E N -0.082 120.122 120.200 0.006 0.000 2.277 35 E HA 0.676 5.044 4.350 0.031 0.000 0.266 35 E C -0.292 176.298 176.600 -0.017 0.000 0.901 35 E CA -1.031 55.365 56.400 -0.007 0.000 0.782 35 E CB 3.002 32.686 29.700 -0.027 0.000 1.228 35 E HN -0.029 nan 8.360 nan 0.000 0.424 36 V N 1.936 121.843 119.914 -0.012 0.000 2.525 36 V HA 0.359 4.497 4.120 0.031 0.000 0.299 36 V C -0.531 175.562 176.094 -0.002 0.000 1.034 36 V CA -0.767 61.529 62.300 -0.008 0.000 0.863 36 V CB 1.739 33.561 31.823 -0.003 0.000 0.999 36 V HN 0.546 nan 8.190 nan 0.000 0.423 37 R N 4.608 125.111 120.500 0.006 0.000 2.265 37 R HA 0.734 5.093 4.340 0.031 0.000 0.319 37 R C -1.195 175.138 176.300 0.054 0.000 1.006 37 R CA -0.390 55.729 56.100 0.032 0.000 0.880 37 R CB 0.922 31.241 30.300 0.031 0.000 1.077 37 R HN 0.714 nan 8.270 nan 0.000 0.454 38 I N 3.777 124.376 120.570 0.049 0.000 2.433 38 I HA 0.275 4.463 4.170 0.031 0.000 0.292 38 I C -0.136 175.917 176.117 -0.108 0.000 1.001 38 I CA -0.792 60.498 61.300 -0.015 0.000 1.119 38 I CB 1.960 39.928 38.000 -0.053 0.000 1.289 38 I HN 0.442 nan 8.210 nan 0.000 0.438 39 K N 6.431 126.703 120.400 -0.215 0.000 2.284 39 K HA 0.345 4.684 4.320 0.031 0.000 0.287 39 K C -0.496 175.797 176.600 -0.511 0.000 1.081 39 K CA -0.732 55.190 56.287 -0.608 0.000 0.910 39 K CB 0.758 32.995 32.500 -0.439 0.000 1.088 39 K HN 0.460 nan 8.250 nan 0.000 0.478 40 M N 4.103 123.274 119.600 -0.716 0.000 2.245 40 M HA -0.007 4.491 4.480 0.031 0.000 0.344 40 M C 0.314 176.271 176.300 -0.572 0.000 1.170 40 M CA 0.354 55.202 55.300 -0.753 0.000 1.135 40 M CB 1.392 33.147 32.600 -1.409 0.000 1.574 40 M HN 0.514 nan 8.290 nan 0.000 0.452 41 V N 2.328 122.108 119.914 -0.222 0.000 3.013 41 V HA 0.549 4.688 4.120 0.031 0.000 0.238 41 V C 0.172 176.417 176.094 0.252 0.000 1.161 41 V CA 0.748 63.065 62.300 0.027 0.000 1.170 41 V CB 0.301 32.120 31.823 -0.007 0.000 0.917 41 V HN 0.895 nan 8.190 nan 0.000 0.478 42 A N -0.941 122.008 122.820 0.215 0.000 2.547 42 A HA 0.729 5.068 4.320 0.031 0.000 0.297 42 A C -0.751 176.978 177.584 0.243 0.000 1.056 42 A CA -0.132 52.054 52.037 0.249 0.000 0.688 42 A CB 2.059 21.124 19.000 0.108 0.000 1.282 42 A HN 0.017 nan 8.150 nan 0.000 0.400 43 T N 0.467 115.180 114.554 0.266 0.000 2.952 43 T HA 0.643 5.012 4.350 0.031 0.000 0.305 43 T C 0.164 174.966 174.700 0.170 0.000 1.064 43 T CA 0.359 62.606 62.100 0.245 0.000 1.008 43 T CB 1.165 70.287 68.868 0.424 0.000 1.078 43 T HN 1.658 nan 8.240 nan 0.000 0.459 44 G N 2.844 111.707 108.800 0.104 0.000 2.451 44 G HA2 0.627 4.605 3.960 0.031 0.000 0.303 44 G HA3 0.627 4.605 3.960 0.031 0.000 0.303 44 G C -0.388 174.556 174.900 0.073 0.000 1.166 44 G CA -0.709 44.422 45.100 0.051 0.000 0.884 44 G HN 0.834 nan 8.290 nan 0.000 0.514 45 I N 1.116 121.666 120.570 -0.033 0.000 2.287 45 I HA 0.167 4.356 4.170 0.031 0.000 0.290 45 I C 0.451 176.496 176.117 -0.120 0.000 1.069 45 I CA -0.397 60.822 61.300 -0.136 0.000 1.237 45 I CB 0.700 38.413 38.000 -0.479 0.000 1.418 45 I HN 0.342 nan 8.210 nan 0.000 0.481 46 C N 6.168 125.461 119.300 -0.012 0.000 2.398 46 C HA 0.324 4.802 4.460 0.031 0.000 0.364 46 C C 2.108 177.116 174.990 0.031 0.000 1.219 46 C CA -0.546 58.493 59.018 0.035 0.000 2.312 46 C CB 1.233 29.046 27.740 0.122 0.000 2.428 46 C HN 0.931 nan 8.230 nan 0.000 0.564 47 R N 2.155 122.639 120.500 -0.027 0.000 2.127 47 R HA -0.069 4.290 4.340 0.031 0.000 0.238 47 R C 2.156 178.287 176.300 -0.281 0.000 1.134 47 R CA 2.411 58.418 56.100 -0.155 0.000 0.975 47 R CB -0.773 29.415 30.300 -0.186 0.000 0.865 47 R HN 0.842 nan 8.270 nan 0.000 0.447 48 S N 0.761 116.418 115.700 -0.071 0.000 2.399 48 S HA -0.113 4.375 4.470 0.031 0.000 0.231 48 S C 1.137 175.842 174.600 0.174 0.000 1.022 48 S CA 1.373 59.598 58.200 0.042 0.000 0.983 48 S CB -0.265 62.965 63.200 0.050 0.000 0.803 48 S HN 0.454 nan 8.310 nan 0.000 0.480 49 D N 1.172 121.768 120.400 0.327 0.000 2.117 49 D HA -0.117 4.541 4.640 0.031 0.000 0.198 49 D C 1.596 178.170 176.300 0.457 0.000 0.982 49 D CA 1.105 55.357 54.000 0.420 0.000 0.828 49 D CB -0.410 40.825 40.800 0.726 0.000 0.967 49 D HN 0.370 nan 8.370 nan 0.000 0.464 50 D N -0.046 120.657 120.400 0.505 0.000 2.218 50 D HA -0.173 4.485 4.640 0.031 0.000 0.204 50 D C 1.821 178.237 176.300 0.193 0.000 0.976 50 D CA 0.970 55.210 54.000 0.399 0.000 0.853 50 D CB 0.091 41.074 40.800 0.306 0.000 0.939 50 D HN 0.141 nan 8.370 nan 0.000 0.481 51 H N -0.663 118.494 119.070 0.144 0.000 2.421 51 H HA -0.024 4.550 4.556 0.030 0.000 0.298 51 H C 2.276 177.609 175.328 0.008 0.000 1.087 51 H CA 0.897 56.986 56.048 0.067 0.000 1.330 51 H CB -0.441 29.358 29.762 0.062 0.000 1.388 51 H HN 0.125 nan 8.280 nan 0.000 0.526 52 V N 0.323 120.288 119.914 0.085 0.000 2.343 52 V HA -0.193 3.946 4.120 0.031 0.000 0.247 52 V C 2.682 178.727 176.094 -0.082 0.000 1.051 52 V CA 1.309 63.564 62.300 -0.076 0.000 1.036 52 V CB -0.633 31.012 31.823 -0.295 0.000 0.654 52 V HN 0.195 nan 8.190 nan 0.000 0.451 53 V N 0.991 120.860 119.914 -0.075 0.000 2.307 53 V HA -0.202 3.937 4.120 0.031 0.000 0.245 53 V C 2.595 178.642 176.094 -0.078 0.000 1.045 53 V CA 2.241 64.443 62.300 -0.163 0.000 1.024 53 V CB -0.881 30.796 31.823 -0.242 0.000 0.651 53 V HN 0.750 nan 8.190 nan 0.000 0.449 54 S N -0.027 115.677 115.700 0.007 0.000 2.522 54 S HA 0.168 4.657 4.470 0.031 0.000 0.227 54 S C 1.733 176.340 174.600 0.011 0.000 0.986 54 S CA 0.968 59.183 58.200 0.026 0.000 0.929 54 S CB 0.278 63.532 63.200 0.089 0.000 0.769 54 S HN 1.244 nan 8.310 nan 0.000 0.529 55 G N 0.085 108.886 108.800 0.001 0.000 2.176 55 G HA2 -0.300 3.679 3.960 0.031 0.000 0.253 55 G HA3 -0.300 3.679 3.960 0.031 0.000 0.253 55 G C 0.800 175.693 174.900 -0.012 0.000 0.979 55 G CA 0.588 45.681 45.100 -0.011 0.000 0.641 55 G HN 0.493 nan 8.290 nan 0.000 0.530 56 T N -0.398 114.154 114.554 -0.004 0.000 2.737 56 T HA 0.081 4.450 4.350 0.031 0.000 0.265 56 T C 0.934 175.582 174.700 -0.086 0.000 1.038 56 T CA 1.515 63.564 62.100 -0.084 0.000 1.144 56 T CB 0.012 68.753 68.868 -0.212 0.000 0.866 56 T HN 0.450 nan 8.240 nan 0.000 0.434 57 L N 2.463 123.682 121.223 -0.008 0.000 2.265 57 L HA 0.494 4.853 4.340 0.031 0.000 0.289 57 L C -0.879 176.004 176.870 0.022 0.000 1.033 57 L CA -0.599 54.256 54.840 0.026 0.000 0.814 57 L CB 1.117 43.246 42.059 0.117 0.000 1.203 57 L HN -0.131 nan 8.230 nan 0.000 0.423 58 V N 4.605 124.529 119.914 0.017 0.000 2.439 58 V HA 0.669 4.808 4.120 0.031 0.000 0.282 58 V C 0.258 176.367 176.094 0.024 0.000 1.039 58 V CA -0.227 62.076 62.300 0.004 0.000 0.913 58 V CB 1.317 33.137 31.823 -0.005 0.000 0.983 58 V HN 0.886 nan 8.190 nan 0.000 0.460 59 T N 5.723 120.275 114.554 -0.004 0.000 2.942 59 T HA 0.492 4.861 4.350 0.031 0.000 0.327 59 T C -2.993 171.652 174.700 -0.092 0.000 1.360 59 T CA -1.181 60.920 62.100 0.001 0.000 1.055 59 T CB 2.143 71.083 68.868 0.120 0.000 1.261 59 T HN 0.443 nan 8.240 nan 0.000 0.485 60 P HA 0.297 nan 4.420 nan 0.000 0.264 60 P C -0.785 176.330 177.300 -0.307 0.000 1.193 60 P CA -0.058 62.801 63.100 -0.402 0.000 0.763 60 P CB 0.247 31.413 31.700 -0.890 0.000 0.810 61 L N 4.915 126.086 121.223 -0.086 0.000 2.334 61 L HA 0.567 4.926 4.340 0.031 0.000 0.270 61 L C -1.822 175.186 176.870 0.229 0.000 1.018 61 L CA -2.383 52.494 54.840 0.062 0.000 0.811 61 L CB 1.277 43.345 42.059 0.014 0.000 1.271 61 L HN 0.259 nan 8.230 nan 0.000 0.443 62 P HA 0.206 nan 4.420 nan 0.000 0.272 62 P C -1.005 176.303 177.300 0.013 0.000 1.230 62 P CA -0.159 62.944 63.100 0.005 0.000 0.788 62 P CB 2.166 33.749 31.700 -0.194 0.000 0.949 63 V N 1.700 121.537 119.914 -0.130 0.000 3.147 63 V HA 0.422 4.561 4.120 0.031 0.000 0.306 63 V C -0.896 175.098 176.094 -0.168 0.000 1.209 63 V CA -1.121 61.133 62.300 -0.077 0.000 1.023 63 V CB 2.273 34.080 31.823 -0.027 0.000 1.059 63 V HN 0.341 nan 8.190 nan 0.000 0.435 64 I N 5.003 125.457 120.570 -0.195 0.000 2.306 64 I HA 0.582 4.771 4.170 0.031 0.000 0.288 64 I C 0.752 176.839 176.117 -0.049 0.000 1.036 64 I CA -0.028 61.148 61.300 -0.206 0.000 1.221 64 I CB 1.224 38.886 38.000 -0.563 0.000 1.385 64 I HN 0.817 nan 8.210 nan 0.000 0.472 65 A N 4.920 127.743 122.820 0.004 0.000 2.336 65 A HA 0.862 5.201 4.320 0.031 0.000 0.278 65 A C 0.587 177.893 177.584 -0.463 0.000 1.371 65 A CA 0.152 52.112 52.037 -0.128 0.000 0.842 65 A CB -0.034 18.912 19.000 -0.090 0.000 1.363 65 A HN 0.985 nan 8.150 nan 0.000 0.517 66 G N -1.763 106.572 108.800 -0.774 0.000 3.039 66 G HA2 0.215 4.193 3.960 0.031 0.000 0.686 66 G HA3 0.215 4.193 3.960 0.031 0.000 0.686 66 G C -0.249 174.571 174.900 -0.133 0.000 1.066 66 G CA 0.385 44.806 45.100 -1.130 0.000 0.774 66 G HN 2.247 nan 8.290 nan 0.000 0.591 67 H N -0.008 118.982 119.070 -0.134 0.000 3.854 67 H HA 0.265 4.838 4.556 0.029 0.000 0.264 67 H C 0.233 175.588 175.328 0.045 0.000 1.170 67 H CA 0.464 56.486 56.048 -0.042 0.000 1.167 67 H CB 0.656 30.316 29.762 -0.170 0.000 1.558 67 H HN 0.612 nan 8.280 nan 0.000 0.751 68 E N 1.670 121.604 120.200 -0.444 0.000 2.070 68 E HA 0.621 4.990 4.350 0.031 0.000 0.261 68 E C -1.017 175.563 176.600 -0.033 0.000 0.926 68 E CA -0.474 55.821 56.400 -0.175 0.000 0.760 68 E CB 0.613 30.167 29.700 -0.244 0.000 1.133 68 E HN 0.509 nan 8.360 nan 0.000 0.420 69 A N 2.694 125.524 122.820 0.017 0.000 2.564 69 A HA 0.887 5.226 4.320 0.031 0.000 0.291 69 A C -1.661 175.933 177.584 0.018 0.000 1.102 69 A CA -0.216 51.841 52.037 0.033 0.000 0.660 69 A CB 1.519 20.537 19.000 0.029 0.000 1.283 69 A HN 0.589 nan 8.150 nan 0.000 0.430 70 A N -0.914 121.910 122.820 0.007 0.000 2.549 70 A HA 0.967 5.306 4.320 0.031 0.000 0.297 70 A C -0.101 177.454 177.584 -0.048 0.000 1.061 70 A CA 0.129 52.158 52.037 -0.014 0.000 0.690 70 A CB 1.415 20.411 19.000 -0.007 0.000 1.287 70 A HN 2.573 nan 8.150 nan 0.000 0.402 71 G N -0.089 108.672 108.800 -0.065 0.000 2.634 71 G HA2 0.588 4.566 3.960 0.031 0.000 0.309 71 G HA3 0.588 4.566 3.960 0.031 0.000 0.309 71 G C -1.764 173.091 174.900 -0.075 0.000 1.299 71 G CA -0.503 44.533 45.100 -0.106 0.000 0.798 71 G HN 0.650 nan 8.290 nan 0.000 0.490 72 I N 1.101 121.617 120.570 -0.090 0.000 2.465 72 I HA 0.352 4.541 4.170 0.031 0.000 0.291 72 I C 0.326 176.419 176.117 -0.040 0.000 1.014 72 I CA -0.907 60.361 61.300 -0.053 0.000 1.093 72 I CB 1.378 39.351 38.000 -0.045 0.000 1.267 72 I HN 0.173 nan 8.210 nan 0.000 0.431 73 V N 6.061 125.964 119.914 -0.018 0.000 2.493 73 V HA -0.010 4.128 4.120 0.031 0.000 0.292 73 V C 1.599 177.703 176.094 0.018 0.000 1.016 73 V CA 0.236 62.535 62.300 -0.002 0.000 1.097 73 V CB 0.560 32.383 31.823 -0.001 0.000 0.947 73 V HN 0.851 nan 8.190 nan 0.000 0.479 74 E N 3.424 123.653 120.200 0.047 0.000 2.102 74 E HA 0.002 4.371 4.350 0.031 0.000 0.190 74 E C 0.692 177.316 176.600 0.040 0.000 0.971 74 E CA 1.118 57.566 56.400 0.080 0.000 0.821 74 E CB 0.710 30.523 29.700 0.188 0.000 0.777 74 E HN 0.866 nan 8.360 nan 0.000 0.460 75 S N -0.398 115.316 115.700 0.024 0.000 2.595 75 S HA 0.517 5.006 4.470 0.031 0.000 0.270 75 S C -0.561 174.035 174.600 -0.007 0.000 1.145 75 S CA -0.886 57.315 58.200 0.002 0.000 0.825 75 S CB 0.849 64.044 63.200 -0.008 0.000 1.107 75 S HN 0.248 nan 8.310 nan 0.000 0.461 76 I N -0.706 119.852 120.570 -0.019 0.000 2.689 76 I HA 0.920 5.109 4.170 0.031 0.000 0.299 76 I C 0.362 176.451 176.117 -0.046 0.000 1.059 76 I CA -1.042 60.241 61.300 -0.029 0.000 1.055 76 I CB 1.623 39.607 38.000 -0.028 0.000 1.243 76 I HN 0.882 nan 8.210 nan 0.000 0.425 77 G N 2.918 111.682 108.800 -0.061 0.000 2.588 77 G HA2 0.262 4.241 3.960 0.031 0.000 0.281 77 G HA3 0.262 4.241 3.960 0.031 0.000 0.281 77 G C -0.600 174.224 174.900 -0.127 0.000 1.236 77 G CA -0.586 44.463 45.100 -0.085 0.000 0.969 77 G HN 0.840 nan 8.290 nan 0.000 0.504 78 E N -0.878 119.233 120.200 -0.148 0.000 2.414 78 E HA 0.338 4.706 4.350 0.031 0.000 0.263 78 E C 1.308 177.702 176.600 -0.344 0.000 1.000 78 E CA 1.239 57.532 56.400 -0.179 0.000 0.914 78 E CB 0.346 29.961 29.700 -0.141 0.000 0.948 78 E HN 0.917 nan 8.360 nan 0.000 0.444 79 G N 2.287 110.932 108.800 -0.258 0.000 2.199 79 G HA2 -0.279 3.700 3.960 0.031 0.000 0.254 79 G HA3 -0.279 3.700 3.960 0.031 0.000 0.254 79 G C 0.269 175.074 174.900 -0.158 0.000 0.982 79 G CA 0.107 45.032 45.100 -0.293 0.000 0.632 79 G HN 0.509 nan 8.290 nan 0.000 0.529 80 V N 2.077 121.908 119.914 -0.138 0.000 2.529 80 V HA 0.416 4.555 4.120 0.031 0.000 0.292 80 V C 1.683 177.781 176.094 0.007 0.000 1.028 80 V CA 1.584 63.876 62.300 -0.013 0.000 1.074 80 V CB 1.219 33.026 31.823 -0.026 0.000 0.958 80 V HN 0.800 nan 8.190 nan 0.000 0.481 81 T N -1.241 113.334 114.554 0.036 0.000 2.975 81 T HA -0.018 4.350 4.350 0.031 0.000 0.261 81 T C 1.278 175.988 174.700 0.017 0.000 0.984 81 T CA 0.488 62.601 62.100 0.023 0.000 0.911 81 T CB 0.194 69.080 68.868 0.031 0.000 1.127 81 T HN 0.707 nan 8.240 nan 0.000 0.514 82 T N 0.644 115.210 114.554 0.019 0.000 3.044 82 T HA 0.451 4.820 4.350 0.031 0.000 0.250 82 T C 0.565 175.269 174.700 0.008 0.000 1.081 82 T CA 0.342 62.450 62.100 0.013 0.000 1.040 82 T CB -0.227 68.649 68.868 0.013 0.000 0.962 82 T HN 0.604 nan 8.240 nan 0.000 0.506 83 V N -2.064 117.853 119.914 0.006 0.000 3.159 83 V HA 0.838 4.977 4.120 0.031 0.000 0.308 83 V C -1.365 174.728 176.094 -0.001 0.000 1.190 83 V CA -1.686 60.615 62.300 0.002 0.000 1.037 83 V CB 2.240 34.063 31.823 -0.000 0.000 1.060 83 V HN 0.206 nan 8.190 nan 0.000 0.437 84 R N 1.072 121.571 120.500 -0.002 0.000 2.808 84 R HA 0.645 5.003 4.340 0.031 0.000 0.272 84 R C -3.034 173.265 176.300 -0.002 0.000 0.995 84 R CA -2.052 54.046 56.100 -0.003 0.000 0.917 84 R CB 2.574 32.872 30.300 -0.003 0.000 1.217 84 R HN 0.529 nan 8.270 nan 0.000 0.471 85 P HA -0.034 nan 4.420 nan 0.000 0.264 85 P C 0.536 177.838 177.300 0.002 0.000 1.183 85 P CA 1.175 64.276 63.100 0.002 0.000 0.763 85 P CB 0.525 32.226 31.700 0.003 0.000 0.807 86 G N 1.871 110.673 108.800 0.003 0.000 2.253 86 G HA2 -0.206 3.773 3.960 0.031 0.000 0.251 86 G HA3 -0.206 3.773 3.960 0.031 0.000 0.251 86 G C 0.035 174.934 174.900 -0.002 0.000 0.998 86 G CA -0.187 44.913 45.100 0.001 0.000 0.621 86 G HN 0.510 nan 8.290 nan 0.000 0.524 87 D N 1.412 121.810 120.400 -0.003 0.000 2.399 87 D HA 0.385 5.044 4.640 0.031 0.000 0.241 87 D C 0.812 177.108 176.300 -0.008 0.000 1.133 87 D CA 0.315 54.313 54.000 -0.004 0.000 0.890 87 D CB 0.636 41.434 40.800 -0.003 0.000 1.201 87 D HN 0.361 nan 8.370 nan 0.000 0.432 88 K N 0.610 121.006 120.400 -0.007 0.000 2.298 88 K HA 0.400 4.739 4.320 0.031 0.000 0.280 88 K C -0.202 176.393 176.600 -0.008 0.000 1.032 88 K CA -0.541 55.740 56.287 -0.009 0.000 0.958 88 K CB 1.032 33.529 32.500 -0.004 0.000 0.978 88 K HN 0.259 nan 8.250 nan 0.000 0.472 89 V N -0.039 119.867 119.914 -0.014 0.000 3.159 89 V HA 0.622 4.761 4.120 0.031 0.000 0.308 89 V C -0.797 175.289 176.094 -0.012 0.000 1.190 89 V CA -1.117 61.176 62.300 -0.011 0.000 1.037 89 V CB 1.862 33.676 31.823 -0.014 0.000 1.060 89 V HN 0.633 nan 8.190 nan 0.000 0.437 90 I N 2.902 123.468 120.570 -0.006 0.000 2.468 90 I HA 0.490 4.678 4.170 0.031 0.000 0.285 90 I C -2.625 173.486 176.117 -0.010 0.000 1.039 90 I CA -2.073 59.227 61.300 -0.001 0.000 1.074 90 I CB 3.023 41.034 38.000 0.018 0.000 1.228 90 I HN 0.527 nan 8.210 nan 0.000 0.436 91 P HA 0.166 nan 4.420 nan 0.000 0.268 91 P C -1.079 176.198 177.300 -0.039 0.000 1.205 91 P CA -0.003 63.090 63.100 -0.012 0.000 0.771 91 P CB 0.589 32.297 31.700 0.013 0.000 0.858 92 L N 4.029 125.200 121.223 -0.087 0.000 2.294 92 L HA 0.366 4.724 4.340 0.031 0.000 0.283 92 L C 1.485 178.225 176.870 -0.216 0.000 1.015 92 L CA -0.759 53.942 54.840 -0.231 0.000 0.831 92 L CB 0.639 42.552 42.059 -0.243 0.000 1.217 92 L HN 0.345 nan 8.230 nan 0.000 0.420 93 F N 0.106 119.914 119.950 -0.236 0.000 2.502 93 F HA 0.089 4.641 4.527 0.041 0.000 0.298 93 F C 0.668 176.353 175.800 -0.192 0.000 1.111 93 F CA -0.041 57.830 58.000 -0.216 0.000 1.445 93 F CB -0.370 38.494 39.000 -0.226 0.000 1.081 93 F HN 0.269 nan 8.300 nan 0.000 0.558 94 T N 4.173 118.336 114.554 -0.653 0.000 2.791 94 T HA 0.384 4.752 4.350 0.031 0.000 0.288 94 T C -2.579 171.948 174.700 -0.287 0.000 0.999 94 T CA -1.542 60.336 62.100 -0.370 0.000 0.952 94 T CB 1.795 70.431 68.868 -0.387 0.000 0.938 94 T HN -0.141 nan 8.240 nan 0.000 0.444 95 P HA 0.234 nan 4.420 nan 0.000 0.274 95 P C -0.735 176.507 177.300 -0.096 0.000 1.256 95 P CA -0.589 62.435 63.100 -0.127 0.000 0.795 95 P CB 0.681 32.318 31.700 -0.104 0.000 1.038 96 Q N 0.230 119.989 119.800 -0.068 0.000 2.891 96 Q HA 0.228 4.586 4.340 0.031 0.000 0.242 96 Q C 0.714 176.692 176.000 -0.038 0.000 0.959 96 Q CA -0.431 55.350 55.803 -0.037 0.000 0.707 96 Q CB -0.000 28.732 28.738 -0.009 0.000 1.283 96 Q HN 0.629 nan 8.270 nan 0.000 0.480 97 C N 0.708 119.979 119.300 -0.048 0.000 2.432 97 C HA 0.276 4.755 4.460 0.031 0.000 0.280 97 C C 1.693 176.662 174.990 -0.035 0.000 1.353 97 C CA 0.912 59.900 59.018 -0.050 0.000 1.766 97 C CB -1.059 26.644 27.740 -0.061 0.000 1.924 97 C HN 1.033 nan 8.230 nan 0.000 0.509 98 G N 0.566 109.353 108.800 -0.021 0.000 2.184 98 G HA2 -0.312 3.666 3.960 0.031 0.000 0.264 98 G HA3 -0.312 3.666 3.960 0.031 0.000 0.264 98 G C 0.860 175.754 174.900 -0.011 0.000 0.975 98 G CA 0.903 45.998 45.100 -0.008 0.000 0.642 98 G HN 0.649 nan 8.290 nan 0.000 0.536 99 K N -0.680 119.707 120.400 -0.020 0.000 2.435 99 K HA 0.276 4.614 4.320 0.031 0.000 0.199 99 K C 1.819 178.409 176.600 -0.017 0.000 1.153 99 K CA 0.438 56.713 56.287 -0.020 0.000 0.974 99 K CB 0.468 32.949 32.500 -0.032 0.000 0.997 99 K HN 0.694 nan 8.250 nan 0.000 0.547 100 C N 0.149 119.436 119.300 -0.022 0.000 2.553 100 C HA 0.323 4.802 4.460 0.031 0.000 0.345 100 C C 1.785 176.775 174.990 -0.000 0.000 1.369 100 C CA -0.720 58.285 59.018 -0.021 0.000 2.447 100 C CB 1.040 28.755 27.740 -0.042 0.000 2.358 100 C HN 0.450 nan 8.230 nan 0.000 0.676 101 R N 0.223 120.725 120.500 0.004 0.000 2.120 101 R HA -0.047 4.312 4.340 0.031 0.000 0.234 101 R C 1.786 178.120 176.300 0.057 0.000 1.123 101 R CA 1.809 57.928 56.100 0.031 0.000 0.975 101 R CB -0.256 30.059 30.300 0.025 0.000 0.866 101 R HN 0.799 nan 8.270 nan 0.000 0.446 102 V N -0.483 119.447 119.914 0.026 0.000 2.323 102 V HA -0.271 3.867 4.120 0.031 0.000 0.244 102 V C 2.422 178.557 176.094 0.068 0.000 1.041 102 V CA 1.540 63.861 62.300 0.036 0.000 1.025 102 V CB -0.427 31.396 31.823 -0.000 0.000 0.656 102 V HN 0.498 nan 8.190 nan 0.000 0.451 103 C N 0.021 119.343 119.300 0.037 0.000 2.413 103 C HA -0.170 4.308 4.460 0.031 0.000 0.277 103 C C 2.706 177.732 174.990 0.061 0.000 1.265 103 C CA 1.176 60.219 59.018 0.042 0.000 1.752 103 C CB -1.015 26.732 27.740 0.012 0.000 1.998 103 C HN 0.526 nan 8.230 nan 0.000 0.489 104 K N -0.918 119.519 120.400 0.061 0.000 2.366 104 K HA -0.029 4.310 4.320 0.031 0.000 0.198 104 K C 0.908 177.556 176.600 0.080 0.000 1.044 104 K CA 0.199 56.518 56.287 0.055 0.000 0.973 104 K CB -0.126 32.396 32.500 0.036 0.000 0.767 104 K HN 0.591 nan 8.250 nan 0.000 0.475 105 H N 1.238 120.317 119.070 0.015 0.000 2.683 105 H HA 0.050 4.623 4.556 0.028 0.000 0.339 105 H C -1.967 173.375 175.328 0.024 0.000 1.081 105 H CA -1.934 54.125 56.048 0.019 0.000 1.432 105 H CB 1.560 31.334 29.762 0.020 0.000 1.462 105 H HN -0.129 nan 8.280 nan 0.000 0.557 106 P HA -0.110 nan 4.420 nan 0.000 0.218 106 P C 0.581 177.982 177.300 0.168 0.000 1.148 106 P CA 1.161 64.277 63.100 0.027 0.000 0.822 106 P CB 0.548 32.201 31.700 -0.077 0.000 0.784 107 E N -0.915 119.532 120.200 0.413 0.000 2.498 107 E HA 0.209 4.578 4.350 0.031 0.000 0.203 107 E C 1.139 177.831 176.600 0.153 0.000 1.013 107 E CA 0.049 56.597 56.400 0.248 0.000 0.927 107 E CB 0.156 29.992 29.700 0.226 0.000 1.012 107 E HN 0.133 nan 8.360 nan 0.000 0.482 108 G N 1.960 110.865 108.800 0.174 0.000 2.400 108 G HA2 0.249 4.228 3.960 0.031 0.000 0.301 108 G HA3 0.249 4.228 3.960 0.031 0.000 0.301 108 G C 0.567 175.523 174.900 0.093 0.000 1.154 108 G CA -0.356 44.768 45.100 0.040 0.000 0.852 108 G HN 0.108 nan 8.290 nan 0.000 0.511 109 N N 0.189 118.952 118.700 0.105 0.000 2.129 109 N HA 0.021 4.780 4.740 0.031 0.000 0.222 109 N C -0.047 175.568 175.510 0.177 0.000 1.303 109 N CA -0.386 52.745 53.050 0.135 0.000 0.897 109 N CB 0.265 38.845 38.487 0.155 0.000 1.093 109 N HN 0.286 nan 8.380 nan 0.000 0.501 110 F N 3.625 123.575 119.950 -0.001 0.000 2.678 110 F HA 0.304 4.847 4.527 0.027 0.000 0.358 110 F C 0.617 176.406 175.800 -0.018 0.000 1.256 110 F CA -1.647 56.347 58.000 -0.009 0.000 1.278 110 F CB -1.030 37.963 39.000 -0.011 0.000 1.681 110 F HN 0.119 nan 8.300 nan 0.000 0.661 111 C N 5.189 124.416 119.300 -0.121 0.000 2.550 111 C HA -0.054 4.424 4.460 0.031 0.000 0.406 111 C C 2.045 176.843 174.990 -0.320 0.000 1.366 111 C CA -0.273 58.643 59.018 -0.169 0.000 1.712 111 C CB -0.627 27.042 27.740 -0.118 0.000 2.613 111 C HN 0.837 nan 8.230 nan 0.000 0.608 112 L N 4.343 125.431 121.223 -0.225 0.000 2.551 112 L HA -0.019 4.340 4.340 0.031 0.000 0.228 112 L C 2.053 178.798 176.870 -0.209 0.000 1.153 112 L CA 0.914 55.613 54.840 -0.234 0.000 0.851 112 L CB -0.522 41.455 42.059 -0.137 0.000 0.959 112 L HN 0.697 nan 8.230 nan 0.000 0.451 113 K N 0.690 120.980 120.400 -0.183 0.000 2.444 113 K HA 0.058 4.397 4.320 0.031 0.000 0.193 113 K C 0.312 176.817 176.600 -0.159 0.000 1.024 113 K CA -0.106 56.095 56.287 -0.143 0.000 1.077 113 K CB -0.675 31.759 32.500 -0.110 0.000 0.833 113 K HN 0.518 nan 8.250 nan 0.000 0.517 114 N N 0.683 119.238 118.700 -0.242 0.000 2.307 114 N HA -0.111 4.647 4.740 0.031 0.000 0.230 114 N C 0.185 175.625 175.510 -0.117 0.000 1.297 114 N CA 0.165 53.093 53.050 -0.203 0.000 0.884 114 N CB 0.436 38.722 38.487 -0.335 0.000 1.115 114 N HN -0.211 nan 8.380 nan 0.000 0.436 115 D N -0.587 119.787 120.400 -0.043 0.000 2.424 115 D HA 0.099 4.757 4.640 0.031 0.000 0.220 115 D C 0.586 176.911 176.300 0.040 0.000 1.150 115 D CA -0.305 53.692 54.000 -0.005 0.000 0.831 115 D CB 0.015 40.818 40.800 0.006 0.000 0.981 115 D HN 0.549 nan 8.370 nan 0.000 0.500 116 L N -0.558 120.718 121.223 0.089 0.000 2.200 116 L HA 0.184 4.542 4.340 0.031 0.000 0.200 116 L C 1.948 178.918 176.870 0.167 0.000 1.072 116 L CA 1.274 56.213 54.840 0.165 0.000 0.787 116 L CB -0.548 41.700 42.059 0.315 0.000 0.957 116 L HN -0.123 nan 8.230 nan 0.000 0.459 117 S N -0.083 115.734 115.700 0.195 0.000 2.356 117 S HA 0.007 4.496 4.470 0.031 0.000 0.223 117 S C 0.885 175.530 174.600 0.075 0.000 1.032 117 S CA 1.242 59.536 58.200 0.155 0.000 1.005 117 S CB -0.184 63.100 63.200 0.141 0.000 0.867 117 S HN 0.279 nan 8.310 nan 0.000 0.449 118 M N 1.553 121.180 119.600 0.045 0.000 2.066 118 M HA 0.373 4.872 4.480 0.031 0.000 0.264 118 M C -3.077 173.239 176.300 0.027 0.000 0.886 118 M CA -2.884 52.433 55.300 0.028 0.000 0.810 118 M CB 0.481 33.089 32.600 0.014 0.000 1.451 118 M HN -0.154 nan 8.290 nan 0.000 0.373 119 P HA 0.142 nan 4.420 nan 0.000 0.262 119 P C 0.306 177.620 177.300 0.024 0.000 1.199 119 P CA 0.271 63.395 63.100 0.040 0.000 0.763 119 P CB 0.501 32.231 31.700 0.050 0.000 0.790 120 R N 2.663 123.185 120.500 0.038 0.000 2.344 120 R HA 0.283 4.642 4.340 0.031 0.000 0.209 120 R C 1.179 177.539 176.300 0.101 0.000 0.886 120 R CA 0.189 56.320 56.100 0.051 0.000 1.040 120 R CB -0.107 30.232 30.300 0.066 0.000 1.114 120 R HN 0.567 nan 8.270 nan 0.000 0.547 121 G N 2.554 111.429 108.800 0.125 0.000 2.314 121 G HA2 -0.303 3.676 3.960 0.031 0.000 0.292 121 G HA3 -0.303 3.676 3.960 0.031 0.000 0.292 121 G C 0.072 175.189 174.900 0.361 0.000 1.059 121 G CA 0.844 46.091 45.100 0.245 0.000 0.982 121 G HN 0.533 nan 8.290 nan 0.000 0.505 122 T N -3.374 111.294 114.554 0.191 0.000 2.831 122 T HA 0.800 5.169 4.350 0.031 0.000 0.287 122 T C 0.727 175.328 174.700 -0.165 0.000 1.070 122 T CA -1.170 60.969 62.100 0.066 0.000 1.010 122 T CB 1.597 70.501 68.868 0.059 0.000 1.264 122 T HN 0.138 nan 8.240 nan 0.000 0.532 123 M N 1.307 120.699 119.600 -0.347 0.000 2.113 123 M HA 0.200 4.698 4.480 0.031 0.000 0.288 123 M C 1.788 178.007 176.300 -0.135 0.000 1.225 123 M CA -0.170 54.950 55.300 -0.301 0.000 1.148 123 M CB 0.025 32.455 32.600 -0.284 0.000 1.388 123 M HN 0.729 nan 8.290 nan 0.000 0.469 124 Q N 1.078 120.817 119.800 -0.102 0.000 2.181 124 Q HA -0.185 4.173 4.340 0.031 0.000 0.205 124 Q C 1.048 177.016 176.000 -0.053 0.000 0.980 124 Q CA 1.805 57.567 55.803 -0.068 0.000 0.862 124 Q CB -0.538 28.164 28.738 -0.061 0.000 0.905 124 Q HN 0.723 nan 8.270 nan 0.000 0.429 125 D N -1.400 118.968 120.400 -0.053 0.000 2.363 125 D HA 0.041 4.699 4.640 0.031 0.000 0.226 125 D C 1.041 177.325 176.300 -0.026 0.000 1.020 125 D CA 0.834 54.813 54.000 -0.035 0.000 0.892 125 D CB -0.235 40.547 40.800 -0.029 0.000 0.900 125 D HN 0.279 nan 8.370 nan 0.000 0.531 126 G N -0.292 108.492 108.800 -0.027 0.000 2.176 126 G HA2 -0.238 3.740 3.960 0.031 0.000 0.253 126 G HA3 -0.238 3.740 3.960 0.031 0.000 0.253 126 G C 0.402 175.306 174.900 0.007 0.000 0.979 126 G CA 0.617 45.715 45.100 -0.002 0.000 0.641 126 G HN 0.879 nan 8.290 nan 0.000 0.530 127 T N -2.410 112.134 114.554 -0.016 0.000 2.926 127 T HA 0.775 5.143 4.350 0.031 0.000 0.289 127 T C -0.088 174.607 174.700 -0.007 0.000 1.054 127 T CA 0.341 62.441 62.100 -0.000 0.000 1.015 127 T CB 2.200 71.064 68.868 -0.006 0.000 1.167 127 T HN 1.155 nan 8.240 nan 0.000 0.526 128 S N -0.558 115.180 115.700 0.063 0.000 2.565 128 S HA 0.465 4.954 4.470 0.031 0.000 0.290 128 S C 0.617 175.310 174.600 0.154 0.000 1.150 128 S CA -0.937 57.390 58.200 0.211 0.000 1.058 128 S CB 0.840 64.190 63.200 0.248 0.000 1.032 128 S HN 0.655 nan 8.310 nan 0.000 0.510 129 R N 1.849 122.491 120.500 0.235 0.000 2.393 129 R HA 0.234 4.593 4.340 0.031 0.000 0.244 129 R C -0.970 175.189 176.300 -0.235 0.000 0.920 129 R CA 0.172 56.212 56.100 -0.100 0.000 1.076 129 R CB -0.382 29.779 30.300 -0.233 0.000 1.119 129 R HN 0.509 nan 8.270 nan 0.000 0.524 130 F N 0.077 120.056 119.950 0.049 0.000 2.480 130 F HA 0.403 4.948 4.527 0.030 0.000 0.329 130 F C 0.504 176.296 175.800 -0.014 0.000 1.091 130 F CA -0.494 57.487 58.000 -0.032 0.000 0.972 130 F CB 1.949 40.864 39.000 -0.141 0.000 1.150 130 F HN -0.323 nan 8.300 nan 0.000 0.467 131 T N 1.411 116.093 114.554 0.214 0.000 2.912 131 T HA 0.516 4.884 4.350 0.031 0.000 0.299 131 T C -1.652 173.130 174.700 0.136 0.000 1.052 131 T CA -0.693 61.489 62.100 0.136 0.000 0.996 131 T CB 1.710 70.639 68.868 0.102 0.000 1.070 131 T HN 0.760 nan 8.240 nan 0.000 0.465 132 C N 3.453 122.841 119.300 0.146 0.000 2.607 132 C HA 0.588 5.066 4.460 0.031 0.000 0.350 132 C C 0.418 175.565 174.990 0.261 0.000 1.101 132 C CA -0.516 58.621 59.018 0.197 0.000 1.282 132 C CB -0.230 27.620 27.740 0.184 0.000 1.825 132 C HN 1.089 nan 8.230 nan 0.000 0.460 133 R N 3.843 124.459 120.500 0.194 0.000 3.641 133 R HA -0.192 4.167 4.340 0.031 0.000 0.286 133 R C 1.209 177.575 176.300 0.110 0.000 1.153 133 R CA 1.192 57.374 56.100 0.137 0.000 0.775 133 R CB -1.865 28.512 30.300 0.128 0.000 1.215 133 R HN 2.061 nan 8.270 nan 0.000 0.474 134 G N -0.556 108.306 108.800 0.102 0.000 2.184 134 G HA2 -0.388 3.590 3.960 0.031 0.000 0.264 134 G HA3 -0.388 3.590 3.960 0.031 0.000 0.264 134 G C 0.060 175.015 174.900 0.091 0.000 0.975 134 G CA 0.992 46.140 45.100 0.080 0.000 0.642 134 G HN 0.396 nan 8.290 nan 0.000 0.536 135 K N 1.493 121.971 120.400 0.130 0.000 2.138 135 K HA 0.512 4.851 4.320 0.031 0.000 0.263 135 K C -2.560 174.102 176.600 0.104 0.000 0.965 135 K CA -2.088 54.276 56.287 0.129 0.000 0.868 135 K CB 2.133 34.755 32.500 0.203 0.000 1.083 135 K HN 0.020 nan 8.250 nan 0.000 0.443 136 P HA 0.081 nan 4.420 nan 0.000 0.271 136 P C -0.642 176.633 177.300 -0.041 0.000 1.220 136 P CA 0.013 63.126 63.100 0.021 0.000 0.768 136 P CB 0.463 32.157 31.700 -0.011 0.000 0.848 137 I N 3.398 123.954 120.570 -0.023 0.000 2.404 137 I HA 0.285 4.474 4.170 0.031 0.000 0.293 137 I C 0.935 177.025 176.117 -0.045 0.000 0.992 137 I CA -0.938 60.301 61.300 -0.101 0.000 1.149 137 I CB 0.488 38.385 38.000 -0.172 0.000 1.315 137 I HN 0.415 nan 8.210 nan 0.000 0.446 138 H N 4.539 123.646 119.070 0.061 0.000 2.690 138 H HA 0.206 4.780 4.556 0.030 0.000 0.365 138 H C 0.287 175.713 175.328 0.163 0.000 1.142 138 H CA 0.332 56.478 56.048 0.164 0.000 1.417 138 H CB 0.585 30.419 29.762 0.122 0.000 1.446 138 H HN 0.411 nan 8.280 nan 0.000 0.599 139 H N 0.887 120.179 119.070 0.371 0.000 2.544 139 H HA 0.102 4.676 4.556 0.030 0.000 0.365 139 H C -0.704 174.825 175.328 0.335 0.000 1.268 139 H CA -0.126 56.136 56.048 0.356 0.000 1.400 139 H CB 1.058 30.997 29.762 0.295 0.000 1.538 139 H HN 0.381 nan 8.280 nan 0.000 0.597 140 F N 1.837 121.920 119.950 0.222 0.000 2.500 140 F HA 0.196 4.744 4.527 0.035 0.000 0.349 140 F C -0.081 175.789 175.800 0.116 0.000 1.127 140 F CA -1.053 57.017 58.000 0.116 0.000 0.998 140 F CB -0.261 38.764 39.000 0.042 0.000 1.237 140 F HN 0.550 nan 8.300 nan 0.000 0.439 141 L N 6.077 127.193 121.223 -0.178 0.000 3.737 141 L HA -0.269 4.090 4.340 0.031 0.000 0.418 141 L C 1.192 178.027 176.870 -0.059 0.000 1.216 141 L CA 0.908 55.616 54.840 -0.219 0.000 0.915 141 L CB -1.728 40.028 42.059 -0.506 0.000 1.834 141 L HN 1.144 nan 8.230 nan 0.000 0.943 142 G N -0.998 107.828 108.800 0.043 0.000 2.225 142 G HA2 -0.380 3.599 3.960 0.031 0.000 0.267 142 G HA3 -0.380 3.599 3.960 0.031 0.000 0.267 142 G C 0.672 175.630 174.900 0.097 0.000 1.024 142 G CA 1.423 46.558 45.100 0.059 0.000 0.784 142 G HN 0.742 nan 8.290 nan 0.000 0.507 143 T N -5.139 109.495 114.554 0.133 0.000 3.426 143 T HA 0.538 4.907 4.350 0.031 0.000 0.195 143 T C 1.000 175.819 174.700 0.198 0.000 0.963 143 T CA 1.059 63.236 62.100 0.129 0.000 1.154 143 T CB 0.407 69.331 68.868 0.093 0.000 1.377 143 T HN 1.399 nan 8.240 nan 0.000 0.342 144 S N 1.647 117.462 115.700 0.193 0.000 3.734 144 S HA -0.098 4.390 4.470 0.031 0.000 0.531 144 S C 0.679 175.333 174.600 0.090 0.000 0.757 144 S CA 0.648 58.945 58.200 0.163 0.000 1.388 144 S CB -1.623 61.724 63.200 0.245 0.000 0.878 144 S HN 1.202 nan 8.310 nan 0.000 0.735 145 T N -2.173 112.378 114.554 -0.004 0.000 3.069 145 T HA 0.318 4.687 4.350 0.031 0.000 0.252 145 T C 0.341 175.143 174.700 0.170 0.000 1.053 145 T CA -0.090 62.016 62.100 0.011 0.000 0.964 145 T CB -0.120 68.745 68.868 -0.004 0.000 1.005 145 T HN 0.322 nan 8.240 nan 0.000 0.532 146 F N 3.174 123.196 119.950 0.121 0.000 2.733 146 F HA 0.675 5.221 4.527 0.032 0.000 0.344 146 F C 0.781 176.691 175.800 0.184 0.000 1.179 146 F CA -1.475 56.668 58.000 0.237 0.000 1.316 146 F CB -1.055 38.045 39.000 0.168 0.000 1.577 146 F HN 0.207 nan 8.300 nan 0.000 0.591 147 S N -0.469 115.284 115.700 0.088 0.000 2.537 147 S HA 0.267 4.755 4.470 0.031 0.000 0.271 147 S C 0.570 174.949 174.600 -0.367 0.000 1.148 147 S CA -0.549 57.635 58.200 -0.026 0.000 0.868 147 S CB 1.342 64.563 63.200 0.034 0.000 1.115 147 S HN 0.377 nan 8.310 nan 0.000 0.461 148 Q N 0.975 120.628 119.800 -0.244 0.000 2.170 148 Q HA -0.014 4.345 4.340 0.031 0.000 0.203 148 Q C -0.639 174.998 176.000 -0.605 0.000 0.976 148 Q CA 1.458 56.996 55.803 -0.441 0.000 0.858 148 Q CB 0.019 28.754 28.738 -0.005 0.000 0.907 148 Q HN 0.660 nan 8.270 nan 0.000 0.433 149 Y N -1.572 118.646 120.300 -0.137 0.000 2.492 149 Y HA 0.439 5.007 4.550 0.031 0.000 0.346 149 Y C -0.105 175.828 175.900 0.055 0.000 0.997 149 Y CA -0.707 57.353 58.100 -0.066 0.000 1.025 149 Y CB 2.503 40.953 38.460 -0.016 0.000 1.263 149 Y HN -0.315 nan 8.280 nan 0.000 0.454 150 T N 1.375 116.025 114.554 0.160 0.000 2.841 150 T HA 0.777 5.146 4.350 0.031 0.000 0.296 150 T C -1.976 172.763 174.700 0.064 0.000 1.166 150 T CA -0.558 61.661 62.100 0.198 0.000 1.007 150 T CB 1.228 70.236 68.868 0.233 0.000 1.253 150 T HN 0.333 nan 8.240 nan 0.000 0.511 151 V N 3.297 123.206 119.914 -0.008 0.000 2.531 151 V HA 0.750 4.889 4.120 0.031 0.000 0.301 151 V C -0.081 176.036 176.094 0.038 0.000 1.034 151 V CA -0.652 61.636 62.300 -0.019 0.000 0.865 151 V CB 1.272 33.039 31.823 -0.094 0.000 0.995 151 V HN 0.857 nan 8.190 nan 0.000 0.424 152 V N 0.416 120.340 119.914 0.018 0.000 3.001 152 V HA 0.690 4.828 4.120 0.031 0.000 0.314 152 V C -0.454 175.632 176.094 -0.015 0.000 1.099 152 V CA -0.867 61.441 62.300 0.013 0.000 0.989 152 V CB 2.220 34.058 31.823 0.024 0.000 1.040 152 V HN 0.709 nan 8.190 nan 0.000 0.434 153 D N 1.517 121.901 120.400 -0.027 0.000 2.372 153 D HA 0.097 4.756 4.640 0.031 0.000 0.243 153 D C 0.910 177.205 176.300 -0.008 0.000 1.121 153 D CA 0.413 54.401 54.000 -0.021 0.000 0.898 153 D CB 1.988 42.765 40.800 -0.039 0.000 1.202 153 D HN 0.948 nan 8.370 nan 0.000 0.428 154 E N 1.484 121.693 120.200 0.014 0.000 2.160 154 E HA -0.193 4.176 4.350 0.031 0.000 0.195 154 E C 1.942 178.539 176.600 -0.006 0.000 0.991 154 E CA 0.923 57.334 56.400 0.017 0.000 0.810 154 E CB -0.040 29.696 29.700 0.059 0.000 0.742 154 E HN 0.613 nan 8.360 nan 0.000 0.466 155 I N -1.825 118.732 120.570 -0.023 0.000 3.176 155 I HA -0.006 4.183 4.170 0.031 0.000 0.275 155 I C 0.870 176.956 176.117 -0.051 0.000 1.298 155 I CA 0.646 61.923 61.300 -0.039 0.000 1.445 155 I CB 0.276 38.245 38.000 -0.053 0.000 1.075 155 I HN -0.118 nan 8.210 nan 0.000 0.482 156 S N 0.878 116.550 115.700 -0.046 0.000 2.562 156 S HA 0.453 4.942 4.470 0.031 0.000 0.246 156 S C -0.134 174.440 174.600 -0.045 0.000 1.056 156 S CA -0.324 57.841 58.200 -0.059 0.000 1.042 156 S CB 0.498 63.668 63.200 -0.050 0.000 0.822 156 S HN 0.303 nan 8.310 nan 0.000 0.465 157 V N 1.121 121.014 119.914 -0.035 0.000 2.851 157 V HA 0.846 4.984 4.120 0.031 0.000 0.307 157 V C -1.638 174.444 176.094 -0.019 0.000 1.129 157 V CA -0.622 61.663 62.300 -0.025 0.000 0.932 157 V CB 1.911 33.726 31.823 -0.013 0.000 1.024 157 V HN 0.308 nan 8.190 nan 0.000 0.426 158 A N 5.330 128.141 122.820 -0.015 0.000 2.355 158 A HA 0.740 5.079 4.320 0.031 0.000 0.317 158 A C -0.591 176.994 177.584 0.001 0.000 1.094 158 A CA -0.766 51.268 52.037 -0.004 0.000 0.764 158 A CB 1.367 20.369 19.000 0.003 0.000 1.230 158 A HN 0.905 nan 8.150 nan 0.000 0.448 159 K N 3.062 123.464 120.400 0.003 0.000 2.339 159 K HA 0.472 4.811 4.320 0.031 0.000 0.286 159 K C -0.236 176.368 176.600 0.008 0.000 1.050 159 K CA -0.157 56.132 56.287 0.004 0.000 0.956 159 K CB 0.143 32.645 32.500 0.004 0.000 0.990 159 K HN 0.700 nan 8.250 nan 0.000 0.475 160 I N -0.597 119.978 120.570 0.008 0.000 3.133 160 I HA 0.387 4.575 4.170 0.031 0.000 0.311 160 I C -0.142 175.981 176.117 0.011 0.000 1.072 160 I CA -1.216 60.091 61.300 0.012 0.000 1.015 160 I CB 1.202 39.211 38.000 0.015 0.000 1.233 160 I HN 0.514 nan 8.210 nan 0.000 0.473 161 D N 1.749 122.158 120.400 0.014 0.000 2.583 161 D HA -0.002 4.657 4.640 0.031 0.000 0.232 161 D C 1.062 177.368 176.300 0.009 0.000 1.128 161 D CA 0.728 54.734 54.000 0.011 0.000 0.859 161 D CB 1.640 42.449 40.800 0.014 0.000 1.169 161 D HN 0.726 nan 8.370 nan 0.000 0.481 162 A N 3.841 126.663 122.820 0.004 0.000 2.070 162 A HA -0.007 4.332 4.320 0.031 0.000 0.220 162 A C 1.838 179.424 177.584 0.003 0.000 1.159 162 A CA 1.667 53.706 52.037 0.002 0.000 0.656 162 A CB -0.120 18.880 19.000 -0.000 0.000 0.800 162 A HN 0.607 nan 8.150 nan 0.000 0.453 163 A N 0.095 122.917 122.820 0.003 0.000 2.308 163 A HA 0.411 4.750 4.320 0.031 0.000 0.217 163 A C 1.132 178.725 177.584 0.015 0.000 1.216 163 A CA 0.512 52.551 52.037 0.003 0.000 0.864 163 A CB -0.540 18.456 19.000 -0.008 0.000 0.902 163 A HN 0.574 nan 8.150 nan 0.000 0.499 164 S N 1.397 117.113 115.700 0.027 0.000 2.576 164 S HA 0.411 4.899 4.470 0.031 0.000 0.276 164 S C -2.734 171.897 174.600 0.051 0.000 1.339 164 S CA -1.241 56.993 58.200 0.057 0.000 1.039 164 S CB 0.350 63.590 63.200 0.067 0.000 0.902 164 S HN 0.253 nan 8.310 nan 0.000 0.516 165 P HA 0.256 nan 4.420 nan 0.000 0.274 165 P C 0.469 177.785 177.300 0.026 0.000 1.470 165 P CA -0.419 62.719 63.100 0.062 0.000 1.001 165 P CB 0.341 32.103 31.700 0.104 0.000 1.332 166 L N 2.385 123.616 121.223 0.014 0.000 2.191 166 L HA -0.148 4.211 4.340 0.031 0.000 0.212 166 L C 2.336 179.206 176.870 -0.000 0.000 1.103 166 L CA 1.269 56.109 54.840 0.000 0.000 0.769 166 L CB -0.652 41.410 42.059 0.005 0.000 0.908 166 L HN 0.357 nan 8.230 nan 0.000 0.438 167 E N 0.905 121.110 120.200 0.010 0.000 2.478 167 E HA -0.181 4.187 4.350 0.031 0.000 0.198 167 E C 1.401 177.991 176.600 -0.016 0.000 1.046 167 E CA 0.964 57.370 56.400 0.011 0.000 0.870 167 E CB 0.142 29.854 29.700 0.020 0.000 0.818 167 E HN 0.473 nan 8.360 nan 0.000 0.527 168 K N 0.333 120.702 120.400 -0.051 0.000 2.273 168 K HA 0.061 4.400 4.320 0.031 0.000 0.206 168 K C 2.132 178.578 176.600 -0.256 0.000 1.072 168 K CA 0.827 57.031 56.287 -0.139 0.000 0.953 168 K CB 0.265 32.691 32.500 -0.124 0.000 1.043 168 K HN 0.070 nan 8.250 nan 0.000 0.477 169 V N 0.772 120.524 119.914 -0.270 0.000 3.241 169 V HA -0.198 3.941 4.120 0.031 0.000 0.269 169 V C 2.229 178.258 176.094 -0.108 0.000 1.151 169 V CA 1.301 63.440 62.300 -0.270 0.000 1.158 169 V CB -1.722 29.986 31.823 -0.192 0.000 0.764 169 V HN 0.474 nan 8.190 nan 0.000 0.508 170 C N -0.135 119.131 119.300 -0.056 0.000 2.411 170 C HA -0.100 4.379 4.460 0.031 0.000 0.279 170 C C 2.451 177.456 174.990 0.025 0.000 1.288 170 C CA 0.757 59.775 59.018 0.000 0.000 1.764 170 C CB -1.910 25.842 27.740 0.020 0.000 1.974 170 C HN 0.565 nan 8.230 nan 0.000 0.498 171 L N 0.683 121.907 121.223 0.001 0.000 2.261 171 L HA -0.091 4.267 4.340 0.031 0.000 0.216 171 L C 2.670 179.625 176.870 0.142 0.000 1.114 171 L CA 1.395 56.270 54.840 0.059 0.000 0.777 171 L CB -0.543 41.531 42.059 0.024 0.000 0.910 171 L HN 0.373 nan 8.230 nan 0.000 0.440 172 I N -0.232 120.400 120.570 0.104 0.000 2.756 172 I HA -0.143 4.046 4.170 0.031 0.000 0.262 172 I C 2.408 178.705 176.117 0.301 0.000 1.225 172 I CA 0.938 62.352 61.300 0.190 0.000 1.472 172 I CB -0.504 37.558 38.000 0.102 0.000 1.094 172 I HN 0.237 nan 8.210 nan 0.000 0.454 173 G N -0.801 108.148 108.800 0.248 0.000 2.534 173 G HA2 -0.155 3.823 3.960 0.031 0.000 0.217 173 G HA3 -0.155 3.823 3.960 0.031 0.000 0.217 173 G C 1.182 176.362 174.900 0.467 0.000 1.128 173 G CA 0.895 46.154 45.100 0.264 0.000 0.784 173 G HN 0.485 nan 8.290 nan 0.000 0.542 174 C N -2.424 117.176 119.300 0.500 0.000 3.292 174 C HA 0.484 4.962 4.460 0.031 0.000 0.171 174 C C 2.891 178.149 174.990 0.446 0.000 2.630 174 C CA 1.511 60.918 59.018 0.648 0.000 0.971 174 C CB -0.385 27.633 27.740 0.463 0.000 1.277 174 C HN 0.384 nan 8.230 nan 0.000 0.698 175 G N 0.954 109.923 108.800 0.282 0.000 2.672 175 G HA2 -0.315 3.664 3.960 0.031 0.000 0.218 175 G HA3 -0.315 3.664 3.960 0.031 0.000 0.218 175 G C 1.351 176.340 174.900 0.149 0.000 1.238 175 G CA 1.800 47.017 45.100 0.194 0.000 0.791 175 G HN 0.642 nan 8.290 nan 0.000 0.606 176 F N 2.044 122.019 119.950 0.040 0.000 2.075 176 F HA -0.097 4.443 4.527 0.023 0.000 0.297 176 F C 3.022 178.784 175.800 -0.063 0.000 1.113 176 F CA 2.083 60.055 58.000 -0.047 0.000 1.218 176 F CB -0.526 38.391 39.000 -0.139 0.000 0.984 176 F HN 0.173 nan 8.300 nan 0.000 0.472 177 S N -0.202 115.432 115.700 -0.109 0.000 2.359 177 S HA -0.214 4.275 4.470 0.031 0.000 0.224 177 S C 1.953 176.420 174.600 -0.221 0.000 1.035 177 S CA 1.808 59.849 58.200 -0.265 0.000 1.018 177 S CB -0.867 62.088 63.200 -0.408 0.000 0.876 177 S HN 0.515 nan 8.310 nan 0.000 0.448 178 T N 1.702 116.184 114.554 -0.121 0.000 2.607 178 T HA -0.105 4.264 4.350 0.031 0.000 0.267 178 T C 2.067 176.705 174.700 -0.103 0.000 1.049 178 T CA 1.567 63.650 62.100 -0.027 0.000 1.162 178 T CB -1.077 67.895 68.868 0.173 0.000 0.863 178 T HN 0.553 nan 8.240 nan 0.000 0.424 179 G N -0.301 108.421 108.800 -0.130 0.000 2.453 179 G HA2 -0.242 3.737 3.960 0.031 0.000 0.215 179 G HA3 -0.242 3.737 3.960 0.031 0.000 0.215 179 G C 1.380 176.109 174.900 -0.285 0.000 1.201 179 G CA 0.869 45.859 45.100 -0.183 0.000 0.784 179 G HN 0.481 nan 8.290 nan 0.000 0.545 180 Y N 1.827 121.781 120.300 -0.578 0.000 2.069 180 Y HA -0.177 4.390 4.550 0.027 0.000 0.278 180 Y C 2.926 178.606 175.900 -0.367 0.000 1.175 180 Y CA 2.042 59.789 58.100 -0.589 0.000 1.134 180 Y CB -0.629 37.173 38.460 -1.098 0.000 0.965 180 Y HN 0.148 nan 8.280 nan 0.000 0.498 181 G N -1.757 106.936 108.800 -0.178 0.000 2.422 181 G HA2 -0.244 3.735 3.960 0.031 0.000 0.218 181 G HA3 -0.244 3.735 3.960 0.031 0.000 0.218 181 G C 1.888 176.547 174.900 -0.402 0.000 1.146 181 G CA 1.051 45.858 45.100 -0.489 0.000 0.769 181 G HN 0.437 nan 8.290 nan 0.000 0.547 182 S N 0.810 116.351 115.700 -0.266 0.000 2.370 182 S HA -0.058 4.430 4.470 0.031 0.000 0.226 182 S C 2.738 177.313 174.600 -0.042 0.000 1.033 182 S CA 1.348 59.483 58.200 -0.108 0.000 1.011 182 S CB -0.310 62.873 63.200 -0.028 0.000 0.852 182 S HN 0.610 nan 8.310 nan 0.000 0.457 183 A N 0.752 123.405 122.820 -0.280 0.000 1.840 183 A HA 0.028 4.367 4.320 0.031 0.000 0.214 183 A C 2.299 179.722 177.584 -0.269 0.000 1.198 183 A CA 1.381 53.240 52.037 -0.298 0.000 0.608 183 A CB -0.823 17.860 19.000 -0.528 0.000 0.839 183 A HN 0.338 nan 8.150 nan 0.000 0.443 184 V N -0.199 119.483 119.914 -0.387 0.000 2.719 184 V HA -0.093 4.045 4.120 0.031 0.000 0.252 184 V C 2.379 178.328 176.094 -0.241 0.000 1.065 184 V CA 2.242 64.341 62.300 -0.335 0.000 1.086 184 V CB -0.370 31.199 31.823 -0.424 0.000 0.700 184 V HN 0.668 nan 8.190 nan 0.000 0.467 185 K N -0.697 119.537 120.400 -0.275 0.000 2.286 185 K HA 0.063 4.402 4.320 0.031 0.000 0.203 185 K C 1.923 178.420 176.600 -0.171 0.000 1.078 185 K CA 0.640 56.778 56.287 -0.248 0.000 0.957 185 K CB 0.537 32.767 32.500 -0.450 0.000 1.018 185 K HN 0.198 nan 8.250 nan 0.000 0.484 186 V N 1.357 121.175 119.914 -0.160 0.000 2.256 186 V HA -0.065 4.074 4.120 0.031 0.000 0.240 186 V C 2.369 178.456 176.094 -0.012 0.000 1.036 186 V CA 1.966 64.222 62.300 -0.074 0.000 1.008 186 V CB -0.460 31.331 31.823 -0.053 0.000 0.648 186 V HN 0.436 nan 8.190 nan 0.000 0.453 187 A N -1.149 121.687 122.820 0.027 0.000 1.930 187 A HA -0.150 4.189 4.320 0.031 0.000 0.217 187 A C 1.273 178.818 177.584 -0.066 0.000 1.175 187 A CA 1.292 53.355 52.037 0.044 0.000 0.627 187 A CB -0.421 18.636 19.000 0.095 0.000 0.815 187 A HN 0.617 nan 8.150 nan 0.000 0.443 188 K N -0.976 119.331 120.400 -0.155 0.000 3.393 188 K HA -0.109 4.230 4.320 0.031 0.000 0.272 188 K C -0.461 175.893 176.600 -0.410 0.000 1.004 188 K CA 0.290 56.465 56.287 -0.187 0.000 0.764 188 K CB -2.100 30.366 32.500 -0.056 0.000 1.373 188 K HN 0.264 nan 8.250 nan 0.000 0.458 189 V N 1.447 120.970 119.914 -0.651 0.000 2.720 189 V HA -0.075 4.064 4.120 0.031 0.000 0.307 189 V C 1.341 177.179 176.094 -0.428 0.000 1.071 189 V CA 1.061 62.768 62.300 -0.990 0.000 1.199 189 V CB 0.850 32.334 31.823 -0.565 0.000 0.900 189 V HN 0.549 nan 8.190 nan 0.000 0.494 190 T N 2.738 117.179 114.554 -0.189 0.000 2.945 190 T HA 0.419 4.787 4.350 0.031 0.000 0.286 190 T C -0.304 174.424 174.700 0.046 0.000 1.025 190 T CA -0.789 61.327 62.100 0.028 0.000 1.039 190 T CB 1.375 70.345 68.868 0.171 0.000 1.068 190 T HN 0.640 nan 8.240 nan 0.000 0.497 191 Q N 0.019 119.838 119.800 0.031 0.000 2.300 191 Q HA 0.363 4.721 4.340 0.031 0.000 0.280 191 Q C 1.357 177.386 176.000 0.049 0.000 1.033 191 Q CA 1.322 57.143 55.803 0.031 0.000 0.903 191 Q CB -0.040 28.710 28.738 0.020 0.000 1.195 191 Q HN 1.273 nan 8.270 nan 0.000 0.386 192 G N 2.369 111.199 108.800 0.050 0.000 2.176 192 G HA2 -0.311 3.668 3.960 0.031 0.000 0.253 192 G HA3 -0.311 3.668 3.960 0.031 0.000 0.253 192 G C 0.142 175.088 174.900 0.077 0.000 0.979 192 G CA 0.373 45.504 45.100 0.052 0.000 0.641 192 G HN 0.829 nan 8.290 nan 0.000 0.530 193 S N -0.441 115.335 115.700 0.126 0.000 2.624 193 S HA 0.661 5.149 4.470 0.031 0.000 0.263 193 S C 0.129 174.829 174.600 0.166 0.000 1.287 193 S CA 0.598 58.911 58.200 0.189 0.000 0.990 193 S CB 1.712 65.155 63.200 0.406 0.000 0.950 193 S HN 0.592 nan 8.310 nan 0.000 0.561 194 T N 1.179 115.835 114.554 0.170 0.000 2.771 194 T HA 0.543 4.911 4.350 0.031 0.000 0.281 194 T C -0.563 174.257 174.700 0.200 0.000 0.982 194 T CA -0.452 61.730 62.100 0.137 0.000 0.978 194 T CB 0.213 69.129 68.868 0.080 0.000 0.930 194 T HN 0.759 nan 8.240 nan 0.000 0.447 195 C N 2.770 122.189 119.300 0.197 0.000 2.493 195 C HA 0.929 5.408 4.460 0.031 0.000 0.326 195 C C 0.326 175.431 174.990 0.192 0.000 1.200 195 C CA -0.792 58.392 59.018 0.276 0.000 1.739 195 C CB 0.814 28.742 27.740 0.314 0.000 2.300 195 C HN 1.010 nan 8.230 nan 0.000 0.500 196 A N 2.116 125.077 122.820 0.236 0.000 2.335 196 A HA 0.760 5.099 4.320 0.031 0.000 0.304 196 A C -1.113 176.645 177.584 0.290 0.000 1.118 196 A CA -0.269 51.856 52.037 0.147 0.000 0.757 196 A CB 0.831 19.896 19.000 0.108 0.000 1.188 196 A HN 0.722 nan 8.150 nan 0.000 0.460 197 V N 3.173 123.173 119.914 0.143 0.000 2.350 197 V HA 0.349 4.487 4.120 0.031 0.000 0.285 197 V C -1.074 175.075 176.094 0.092 0.000 1.014 197 V CA -0.248 62.185 62.300 0.221 0.000 0.831 197 V CB 0.512 32.396 31.823 0.101 0.000 1.000 197 V HN 0.708 nan 8.190 nan 0.000 0.433 198 F N 3.177 123.221 119.950 0.156 0.000 2.413 198 F HA 0.666 5.211 4.527 0.030 0.000 0.359 198 F C 1.007 176.883 175.800 0.127 0.000 1.122 198 F CA 0.086 58.163 58.000 0.129 0.000 1.160 198 F CB 1.189 40.260 39.000 0.119 0.000 1.146 198 F HN 0.740 nan 8.300 nan 0.000 0.514 199 G N 4.376 113.313 108.800 0.228 0.000 3.445 199 G HA2 -0.119 3.860 3.960 0.031 0.000 0.686 199 G HA3 -0.119 3.860 3.960 0.031 0.000 0.686 199 G C -0.840 174.145 174.900 0.142 0.000 1.113 199 G CA -1.101 44.110 45.100 0.185 0.000 0.974 199 G HN 0.676 nan 8.290 nan 0.000 0.492 200 L N 2.780 124.082 121.223 0.132 0.000 3.096 200 L HA 0.480 4.839 4.340 0.031 0.000 0.247 200 L C 1.518 178.447 176.870 0.097 0.000 1.321 200 L CA 0.023 54.933 54.840 0.118 0.000 1.044 200 L CB 0.199 42.352 42.059 0.157 0.000 1.434 200 L HN 0.714 nan 8.230 nan 0.000 0.533 201 G N -0.559 108.293 108.800 0.088 0.000 2.510 201 G HA2 0.354 4.333 3.960 0.031 0.000 0.280 201 G HA3 0.354 4.333 3.960 0.031 0.000 0.280 201 G C 1.020 175.963 174.900 0.072 0.000 1.386 201 G CA 0.188 45.331 45.100 0.072 0.000 1.047 201 G HN 0.272 nan 8.290 nan 0.000 0.527 202 G N -1.370 107.470 108.800 0.067 0.000 2.422 202 G HA2 -0.125 3.853 3.960 0.031 0.000 0.218 202 G HA3 -0.125 3.853 3.960 0.031 0.000 0.218 202 G C 1.570 176.517 174.900 0.079 0.000 1.146 202 G CA 1.457 46.603 45.100 0.077 0.000 0.769 202 G HN 0.409 nan 8.290 nan 0.000 0.547 203 V N 1.301 121.258 119.914 0.072 0.000 2.453 203 V HA 0.020 4.158 4.120 0.031 0.000 0.247 203 V C 3.100 179.210 176.094 0.027 0.000 1.048 203 V CA 1.719 64.052 62.300 0.056 0.000 1.049 203 V CB -0.920 30.949 31.823 0.077 0.000 0.672 203 V HN 0.411 nan 8.190 nan 0.000 0.457 204 G N 0.056 108.886 108.800 0.050 0.000 2.422 204 G HA2 -0.182 3.796 3.960 0.031 0.000 0.218 204 G HA3 -0.182 3.796 3.960 0.031 0.000 0.218 204 G C 1.586 176.495 174.900 0.014 0.000 1.146 204 G CA 0.784 45.908 45.100 0.039 0.000 0.769 204 G HN 0.459 nan 8.290 nan 0.000 0.547 205 L N 0.817 122.066 121.223 0.044 0.000 2.093 205 L HA -0.067 4.291 4.340 0.031 0.000 0.208 205 L C 3.151 180.052 176.870 0.050 0.000 1.085 205 L CA 1.151 56.025 54.840 0.056 0.000 0.755 205 L CB -0.332 41.778 42.059 0.084 0.000 0.904 205 L HN 0.173 nan 8.230 nan 0.000 0.435 206 S N -0.494 115.228 115.700 0.038 0.000 2.383 206 S HA -0.127 4.362 4.470 0.031 0.000 0.227 206 S C 2.069 176.601 174.600 -0.112 0.000 1.026 206 S CA 1.006 59.205 58.200 -0.003 0.000 0.981 206 S CB -0.215 62.937 63.200 -0.080 0.000 0.818 206 S HN 0.151 nan 8.310 nan 0.000 0.472 207 V N 2.354 122.161 119.914 -0.178 0.000 2.287 207 V HA -0.198 3.941 4.120 0.031 0.000 0.248 207 V C 2.098 178.004 176.094 -0.314 0.000 1.053 207 V CA 1.631 63.713 62.300 -0.364 0.000 1.027 207 V CB -0.704 30.839 31.823 -0.466 0.000 0.646 207 V HN 0.447 nan 8.190 nan 0.000 0.447 208 I N -0.751 119.722 120.570 -0.161 0.000 2.208 208 I HA -0.357 3.832 4.170 0.031 0.000 0.245 208 I C 2.536 178.627 176.117 -0.044 0.000 1.097 208 I CA 1.981 63.227 61.300 -0.088 0.000 1.363 208 I CB -0.329 37.660 38.000 -0.019 0.000 1.051 208 I HN 0.288 nan 8.210 nan 0.000 0.413 209 M N 0.076 119.693 119.600 0.030 0.000 2.108 209 M HA -0.159 4.340 4.480 0.031 0.000 0.261 209 M C 2.312 178.665 176.300 0.089 0.000 1.066 209 M CA 2.117 57.507 55.300 0.150 0.000 1.107 209 M CB -0.796 32.002 32.600 0.330 0.000 1.356 209 M HN 0.384 nan 8.290 nan 0.000 0.406 210 G N -0.974 107.738 108.800 -0.146 0.000 2.421 210 G HA2 -0.154 3.824 3.960 0.031 0.000 0.217 210 G HA3 -0.154 3.824 3.960 0.031 0.000 0.217 210 G C 1.460 176.142 174.900 -0.363 0.000 1.143 210 G CA 0.687 45.437 45.100 -0.584 0.000 0.784 210 G HN 0.462 nan 8.290 nan 0.000 0.541 211 C N 0.070 119.212 119.300 -0.263 0.000 2.440 211 C HA 0.087 4.566 4.460 0.031 0.000 0.278 211 C C 2.705 177.641 174.990 -0.089 0.000 1.295 211 C CA 1.139 60.052 59.018 -0.174 0.000 1.738 211 C CB -0.475 27.194 27.740 -0.118 0.000 1.987 211 C HN 0.576 nan 8.230 nan 0.000 0.492 212 K N 1.329 121.701 120.400 -0.048 0.000 2.097 212 K HA -0.064 4.275 4.320 0.031 0.000 0.205 212 K C 2.038 178.648 176.600 0.016 0.000 1.050 212 K CA 1.486 57.776 56.287 0.004 0.000 0.938 212 K CB -0.268 32.255 32.500 0.037 0.000 0.718 212 K HN 0.375 nan 8.250 nan 0.000 0.442 213 A N 0.716 123.548 122.820 0.020 0.000 2.015 213 A HA 0.029 4.368 4.320 0.031 0.000 0.219 213 A C 2.112 179.690 177.584 -0.010 0.000 1.163 213 A CA 1.423 53.492 52.037 0.053 0.000 0.646 213 A CB -0.481 18.609 19.000 0.149 0.000 0.806 213 A HN 0.447 nan 8.150 nan 0.000 0.448 214 A N -1.681 121.091 122.820 -0.080 0.000 2.238 214 A HA 0.410 4.749 4.320 0.031 0.000 0.208 214 A C 1.708 179.267 177.584 -0.043 0.000 1.177 214 A CA 1.148 53.132 52.037 -0.088 0.000 0.804 214 A CB -0.862 18.038 19.000 -0.166 0.000 0.823 214 A HN 1.824 nan 8.150 nan 0.000 0.482 215 G N -1.719 107.072 108.800 -0.016 0.000 2.132 215 G HA2 0.108 4.087 3.960 0.031 0.000 0.234 215 G HA3 0.108 4.087 3.960 0.031 0.000 0.234 215 G C 0.449 175.358 174.900 0.015 0.000 0.989 215 G CA 0.248 45.351 45.100 0.005 0.000 0.676 215 G HN 1.611 nan 8.290 nan 0.000 0.522 216 A N -0.293 122.533 122.820 0.011 0.000 2.555 216 A HA 0.666 5.005 4.320 0.031 0.000 0.233 216 A C 1.691 179.301 177.584 0.043 0.000 1.060 216 A CA 1.211 53.273 52.037 0.043 0.000 0.759 216 A CB 0.349 19.380 19.000 0.051 0.000 0.995 216 A HN 1.837 nan 8.150 nan 0.000 0.506 217 A N 2.691 125.544 122.820 0.054 0.000 1.984 217 A HA 0.221 4.560 4.320 0.031 0.000 0.214 217 A C 1.185 178.791 177.584 0.037 0.000 1.173 217 A CA 0.732 52.794 52.037 0.041 0.000 0.673 217 A CB 0.097 19.121 19.000 0.040 0.000 0.830 217 A HN 0.780 nan 8.150 nan 0.000 0.453 218 R N -1.065 119.464 120.500 0.048 0.000 2.628 218 R HA 0.712 5.071 4.340 0.031 0.000 0.288 218 R C -1.764 174.565 176.300 0.047 0.000 0.980 218 R CA -0.337 55.785 56.100 0.036 0.000 0.891 218 R CB 1.908 32.226 30.300 0.031 0.000 1.188 218 R HN 0.213 nan 8.270 nan 0.000 0.450 219 I N 4.350 124.936 120.570 0.027 0.000 2.503 219 I HA 0.324 4.512 4.170 0.031 0.000 0.282 219 I C -0.680 175.432 176.117 -0.009 0.000 1.059 219 I CA -0.392 60.925 61.300 0.028 0.000 1.081 219 I CB 1.730 39.740 38.000 0.018 0.000 1.210 219 I HN 0.430 nan 8.210 nan 0.000 0.450 220 I N 5.306 125.865 120.570 -0.018 0.000 2.304 220 I HA 0.387 4.576 4.170 0.031 0.000 0.291 220 I C 0.930 176.977 176.117 -0.117 0.000 1.018 220 I CA -0.289 60.962 61.300 -0.082 0.000 1.260 220 I CB 1.285 39.229 38.000 -0.092 0.000 1.390 220 I HN 0.583 nan 8.210 nan 0.000 0.475 221 G N 5.882 114.589 108.800 -0.156 0.000 2.353 221 G HA2 0.529 4.507 3.960 0.031 0.000 0.284 221 G HA3 0.529 4.507 3.960 0.031 0.000 0.284 221 G C -0.594 174.171 174.900 -0.224 0.000 1.172 221 G CA -0.239 44.772 45.100 -0.149 0.000 0.854 221 G HN 0.372 nan 8.290 nan 0.000 0.485 222 V N 3.114 122.909 119.914 -0.198 0.000 2.487 222 V HA 0.591 4.730 4.120 0.031 0.000 0.298 222 V C -0.791 175.335 176.094 0.053 0.000 1.028 222 V CA -0.729 61.452 62.300 -0.197 0.000 0.860 222 V CB 1.805 33.239 31.823 -0.649 0.000 0.991 222 V HN 0.803 nan 8.190 nan 0.000 0.427 223 D N 2.523 123.077 120.400 0.256 0.000 2.769 223 D HA 0.305 4.964 4.640 0.031 0.000 0.219 223 D C 0.498 176.936 176.300 0.229 0.000 1.245 223 D CA -0.462 53.696 54.000 0.264 0.000 0.801 223 D CB 2.374 43.351 40.800 0.296 0.000 1.598 223 D HN 0.501 nan 8.370 nan 0.000 0.485 224 I N 0.327 120.978 120.570 0.134 0.000 3.291 224 I HA 0.181 4.370 4.170 0.031 0.000 0.279 224 I C 0.493 176.601 176.117 -0.016 0.000 1.294 224 I CA 0.196 61.546 61.300 0.084 0.000 1.428 224 I CB -0.120 37.929 38.000 0.082 0.000 1.070 224 I HN 0.097 nan 8.210 nan 0.000 0.478 225 N N 2.616 121.270 118.700 -0.076 0.000 2.546 225 N HA 0.129 4.887 4.740 0.031 0.000 0.238 225 N C 1.143 176.380 175.510 -0.456 0.000 0.984 225 N CA -0.451 52.497 53.050 -0.169 0.000 0.935 225 N CB 0.716 39.148 38.487 -0.091 0.000 1.122 225 N HN 0.298 nan 8.380 nan 0.000 0.510 226 K N 2.162 122.201 120.400 -0.603 0.000 2.362 226 K HA -0.085 4.253 4.320 0.031 0.000 0.200 226 K C 0.093 176.257 176.600 -0.726 0.000 1.046 226 K CA 0.914 56.496 56.287 -1.176 0.000 0.952 226 K CB 0.249 32.381 32.500 -0.613 0.000 0.753 226 K HN 0.400 nan 8.250 nan 0.000 0.466 227 D N 1.656 121.844 120.400 -0.354 0.000 2.309 227 D HA -0.096 4.562 4.640 0.031 0.000 0.212 227 D C 1.256 177.487 176.300 -0.114 0.000 0.968 227 D CA 0.830 54.728 54.000 -0.170 0.000 0.882 227 D CB 0.112 40.855 40.800 -0.095 0.000 0.918 227 D HN 0.249 nan 8.370 nan 0.000 0.503 228 K N 0.034 120.335 120.400 -0.165 0.000 2.432 228 K HA -0.000 4.338 4.320 0.031 0.000 0.196 228 K C 1.616 178.321 176.600 0.175 0.000 1.038 228 K CA 0.101 56.391 56.287 0.006 0.000 0.986 228 K CB -0.130 32.394 32.500 0.041 0.000 0.782 228 K HN 0.184 nan 8.250 nan 0.000 0.485 229 F N 1.464 121.428 119.950 0.024 0.000 2.186 229 F HA -0.030 4.515 4.527 0.030 0.000 0.299 229 F C 2.485 178.298 175.800 0.021 0.000 1.090 229 F CA 0.259 58.272 58.000 0.021 0.000 1.307 229 F CB -1.355 37.657 39.000 0.019 0.000 1.019 229 F HN -0.022 nan 8.300 nan 0.000 0.489 230 A N 0.120 123.065 122.820 0.208 0.000 1.883 230 A HA -0.268 4.071 4.320 0.031 0.000 0.217 230 A C 2.257 179.900 177.584 0.098 0.000 1.186 230 A CA 2.213 54.324 52.037 0.123 0.000 0.624 230 A CB -0.718 18.331 19.000 0.082 0.000 0.822 230 A HN 0.222 nan 8.150 nan 0.000 0.444 231 K N 0.157 120.613 120.400 0.095 0.000 2.097 231 K HA 0.061 4.400 4.320 0.031 0.000 0.205 231 K C 1.967 178.619 176.600 0.086 0.000 1.050 231 K CA 1.579 57.914 56.287 0.080 0.000 0.938 231 K CB -0.641 31.902 32.500 0.073 0.000 0.718 231 K HN 0.326 nan 8.250 nan 0.000 0.442 232 A N 1.004 123.888 122.820 0.107 0.000 1.883 232 A HA -0.212 4.127 4.320 0.031 0.000 0.217 232 A C 1.999 179.619 177.584 0.059 0.000 1.186 232 A CA 2.011 54.101 52.037 0.089 0.000 0.624 232 A CB -0.495 18.570 19.000 0.108 0.000 0.822 232 A HN 0.386 nan 8.150 nan 0.000 0.444 233 K N -0.545 119.891 120.400 0.059 0.000 2.097 233 K HA -0.141 4.198 4.320 0.031 0.000 0.206 233 K C 1.988 178.613 176.600 0.043 0.000 1.049 233 K CA 1.458 57.768 56.287 0.038 0.000 0.933 233 K CB -0.163 32.359 32.500 0.038 0.000 0.717 233 K HN 0.620 nan 8.250 nan 0.000 0.442 234 E N 0.333 120.565 120.200 0.053 0.000 2.085 234 E HA -0.166 4.203 4.350 0.031 0.000 0.194 234 E C 1.711 178.344 176.600 0.056 0.000 0.994 234 E CA 1.605 58.036 56.400 0.051 0.000 0.801 234 E CB 0.068 29.800 29.700 0.054 0.000 0.743 234 E HN 0.231 nan 8.360 nan 0.000 0.453 235 V N -3.748 116.205 119.914 0.064 0.000 3.633 235 V HA 0.414 4.553 4.120 0.031 0.000 0.283 235 V C 1.048 177.181 176.094 0.066 0.000 1.305 235 V CA 0.682 63.028 62.300 0.077 0.000 1.153 235 V CB 0.392 32.272 31.823 0.095 0.000 0.950 235 V HN 0.292 nan 8.190 nan 0.000 0.432 236 G N -0.648 108.181 108.800 0.047 0.000 2.613 236 G HA2 0.108 4.087 3.960 0.031 0.000 0.199 236 G HA3 0.108 4.087 3.960 0.031 0.000 0.199 236 G C 0.388 175.300 174.900 0.019 0.000 0.991 236 G CA -0.040 45.081 45.100 0.035 0.000 0.756 236 G HN 1.350 nan 8.290 nan 0.000 0.515 237 A N 1.203 124.030 122.820 0.012 0.000 2.488 237 A HA 0.582 4.920 4.320 0.031 0.000 0.249 237 A C 1.632 179.206 177.584 -0.016 0.000 1.083 237 A CA 1.500 53.530 52.037 -0.011 0.000 0.768 237 A CB 0.299 19.281 19.000 -0.030 0.000 1.017 237 A HN 1.216 nan 8.150 nan 0.000 0.496 238 T N 0.157 114.699 114.554 -0.020 0.000 3.035 238 T HA 0.197 4.565 4.350 0.031 0.000 0.259 238 T C 0.448 175.124 174.700 -0.040 0.000 1.078 238 T CA 1.067 63.156 62.100 -0.018 0.000 1.132 238 T CB -0.101 68.763 68.868 -0.007 0.000 0.900 238 T HN 0.729 nan 8.240 nan 0.000 0.480 239 E N -1.097 119.060 120.200 -0.072 0.000 2.413 239 E HA 0.627 4.995 4.350 0.031 0.000 0.277 239 E C -1.748 174.723 176.600 -0.214 0.000 0.958 239 E CA -1.030 55.301 56.400 -0.114 0.000 0.779 239 E CB 2.393 32.039 29.700 -0.091 0.000 1.278 239 E HN 0.134 nan 8.360 nan 0.000 0.456 240 C N 1.392 120.483 119.300 -0.348 0.000 2.609 240 C HA 0.713 5.191 4.460 0.031 0.000 0.313 240 C C -0.844 173.746 174.990 -0.666 0.000 1.175 240 C CA -0.661 57.934 59.018 -0.706 0.000 1.434 240 C CB 1.021 27.918 27.740 -1.405 0.000 2.005 240 C HN 0.530 nan 8.230 nan 0.000 0.471 241 V N 1.257 120.864 119.914 -0.512 0.000 2.789 241 V HA 0.692 4.830 4.120 0.031 0.000 0.311 241 V C -0.826 175.360 176.094 0.153 0.000 1.073 241 V CA -0.490 61.747 62.300 -0.104 0.000 0.921 241 V CB 1.931 33.742 31.823 -0.020 0.000 1.009 241 V HN 0.810 nan 8.190 nan 0.000 0.426 242 N N 4.161 123.097 118.700 0.393 0.000 2.476 242 N HA 0.519 5.278 4.740 0.031 0.000 0.257 242 N C -1.903 173.822 175.510 0.359 0.000 0.970 242 N CA -2.357 50.936 53.050 0.406 0.000 0.938 242 N CB 2.209 40.911 38.487 0.359 0.000 1.144 242 N HN 0.349 nan 8.380 nan 0.000 0.500 243 P HA -0.182 nan 4.420 nan 0.000 0.217 243 P C 0.656 178.115 177.300 0.265 0.000 1.148 243 P CA 1.513 64.775 63.100 0.271 0.000 0.834 243 P CB 0.345 32.155 31.700 0.182 0.000 0.783 244 Q N -1.191 118.717 119.800 0.181 0.000 2.369 244 Q HA -0.117 4.242 4.340 0.031 0.000 0.206 244 Q C 1.128 177.166 176.000 0.063 0.000 0.963 244 Q CA 0.834 56.703 55.803 0.110 0.000 0.894 244 Q CB -0.366 28.416 28.738 0.073 0.000 0.965 244 Q HN 0.331 nan 8.270 nan 0.000 0.475 245 D N -0.737 119.680 120.400 0.028 0.000 2.323 245 D HA -0.025 4.634 4.640 0.031 0.000 0.209 245 D C -0.341 175.747 176.300 -0.352 0.000 0.973 245 D CA 0.710 54.598 54.000 -0.187 0.000 0.874 245 D CB 0.213 40.808 40.800 -0.341 0.000 0.930 245 D HN 0.167 nan 8.370 nan 0.000 0.521 246 Y N 0.099 120.421 120.300 0.037 0.000 2.457 246 Y HA 0.315 4.884 4.550 0.031 0.000 0.333 246 Y C 1.565 177.481 175.900 0.027 0.000 1.119 246 Y CA -0.713 57.405 58.100 0.029 0.000 1.143 246 Y CB 1.506 39.983 38.460 0.029 0.000 1.230 246 Y HN -0.427 nan 8.280 nan 0.000 0.469 247 K N 0.923 121.432 120.400 0.182 0.000 2.379 247 K HA 0.048 4.387 4.320 0.031 0.000 0.194 247 K C -0.114 176.547 176.600 0.102 0.000 1.031 247 K CA 0.347 56.698 56.287 0.107 0.000 1.037 247 K CB 0.310 32.852 32.500 0.070 0.000 0.824 247 K HN 0.587 nan 8.250 nan 0.000 0.516 248 K N 0.942 121.419 120.400 0.128 0.000 2.281 248 K HA 0.412 4.751 4.320 0.031 0.000 0.242 248 K C -2.959 173.673 176.600 0.054 0.000 0.971 248 K CA -2.260 54.069 56.287 0.071 0.000 0.834 248 K CB 1.128 33.655 32.500 0.046 0.000 1.181 248 K HN -0.334 nan 8.250 nan 0.000 0.435 249 P HA -0.044 nan 4.420 nan 0.000 0.265 249 P C 0.537 177.825 177.300 -0.019 0.000 1.187 249 P CA -0.294 62.816 63.100 0.017 0.000 0.766 249 P CB 0.336 32.040 31.700 0.008 0.000 0.820 250 I N 2.372 122.945 120.570 0.004 0.000 2.361 250 I HA -0.249 3.940 4.170 0.031 0.000 0.251 250 I C 2.254 178.360 176.117 -0.019 0.000 1.133 250 I CA 1.468 62.745 61.300 -0.039 0.000 1.413 250 I CB -0.766 37.270 38.000 0.059 0.000 1.073 250 I HN 0.400 nan 8.210 nan 0.000 0.424 251 Q N 0.069 119.887 119.800 0.029 0.000 2.124 251 Q HA -0.256 4.103 4.340 0.031 0.000 0.202 251 Q C 1.832 177.809 176.000 -0.038 0.000 0.977 251 Q CA 1.840 57.651 55.803 0.014 0.000 0.850 251 Q CB -0.827 27.901 28.738 -0.015 0.000 0.901 251 Q HN 0.599 nan 8.270 nan 0.000 0.429 252 E N 0.720 120.888 120.200 -0.052 0.000 2.017 252 E HA -0.137 4.232 4.350 0.031 0.000 0.193 252 E C 2.306 178.852 176.600 -0.091 0.000 0.997 252 E CA 1.553 57.916 56.400 -0.062 0.000 0.804 252 E CB -0.023 29.647 29.700 -0.049 0.000 0.757 252 E HN 0.188 nan 8.360 nan 0.000 0.448 253 V N 1.626 121.450 119.914 -0.150 0.000 2.252 253 V HA -0.304 3.835 4.120 0.031 0.000 0.249 253 V C 2.390 178.379 176.094 -0.174 0.000 1.056 253 V CA 1.767 63.922 62.300 -0.240 0.000 1.022 253 V CB -0.540 30.951 31.823 -0.555 0.000 0.641 253 V HN 0.270 nan 8.190 nan 0.000 0.445 254 L N -0.647 120.492 121.223 -0.140 0.000 2.093 254 L HA -0.145 4.213 4.340 0.031 0.000 0.208 254 L C 2.607 179.439 176.870 -0.063 0.000 1.085 254 L CA 1.803 56.588 54.840 -0.091 0.000 0.755 254 L CB -0.972 41.060 42.059 -0.045 0.000 0.904 254 L HN 0.341 nan 8.230 nan 0.000 0.435 255 T N -0.730 113.788 114.554 -0.061 0.000 2.746 255 T HA -0.189 4.180 4.350 0.031 0.000 0.267 255 T C 1.763 176.431 174.700 -0.054 0.000 1.039 255 T CA 1.352 63.416 62.100 -0.060 0.000 1.142 255 T CB -0.120 68.708 68.868 -0.066 0.000 0.866 255 T HN 0.373 nan 8.240 nan 0.000 0.444 256 E N 1.191 121.358 120.200 -0.055 0.000 2.031 256 E HA -0.137 4.231 4.350 0.031 0.000 0.193 256 E C 2.315 178.894 176.600 -0.035 0.000 0.994 256 E CA 1.412 57.788 56.400 -0.041 0.000 0.800 256 E CB -0.262 29.415 29.700 -0.040 0.000 0.752 256 E HN 0.637 nan 8.360 nan 0.000 0.447 257 M N -0.004 119.569 119.600 -0.044 0.000 2.460 257 M HA -0.006 4.493 4.480 0.031 0.000 0.263 257 M C 1.717 178.003 176.300 -0.024 0.000 1.071 257 M CA 1.438 56.718 55.300 -0.032 0.000 1.096 257 M CB -0.124 32.451 32.600 -0.042 0.000 1.408 257 M HN -0.093 nan 8.290 nan 0.000 0.463 258 S N -0.485 115.200 115.700 -0.026 0.000 2.572 258 S HA 0.239 4.728 4.470 0.031 0.000 0.228 258 S C -0.043 174.550 174.600 -0.011 0.000 0.963 258 S CA -0.378 57.814 58.200 -0.014 0.000 0.939 258 S CB -0.879 62.312 63.200 -0.015 0.000 0.804 258 S HN 0.722 nan 8.310 nan 0.000 0.480 259 N N 1.285 119.976 118.700 -0.016 0.000 2.714 259 N HA -0.137 4.621 4.740 0.031 0.000 0.253 259 N C 0.605 176.103 175.510 -0.020 0.000 1.024 259 N CA 0.412 53.454 53.050 -0.013 0.000 0.726 259 N CB -1.443 37.044 38.487 -0.001 0.000 0.908 259 N HN 0.859 nan 8.380 nan 0.000 0.542 260 G N -1.878 106.898 108.800 -0.039 0.000 2.183 260 G HA2 0.357 4.336 3.960 0.031 0.000 0.168 260 G HA3 0.357 4.336 3.960 0.031 0.000 0.168 260 G C 0.348 175.188 174.900 -0.100 0.000 1.008 260 G CA 0.005 45.067 45.100 -0.063 0.000 0.677 260 G HN 1.415 nan 8.290 nan 0.000 0.498 261 G N -1.785 106.962 108.800 -0.088 0.000 2.592 261 G HA2 0.488 4.467 3.960 0.031 0.000 0.685 261 G HA3 0.488 4.467 3.960 0.031 0.000 0.685 261 G C 0.027 174.869 174.900 -0.097 0.000 1.278 261 G CA 0.156 45.188 45.100 -0.114 0.000 0.822 261 G HN 1.911 nan 8.290 nan 0.000 0.652 262 V N -0.676 119.193 119.914 -0.076 0.000 3.083 262 V HA 0.603 4.742 4.120 0.031 0.000 0.306 262 V C 1.149 177.186 176.094 -0.095 0.000 1.077 262 V CA 0.640 62.918 62.300 -0.037 0.000 1.073 262 V CB 1.530 33.362 31.823 0.016 0.000 1.081 262 V HN 0.724 nan 8.190 nan 0.000 0.474 263 D N 0.716 121.069 120.400 -0.078 0.000 2.123 263 D HA 0.067 4.725 4.640 0.031 0.000 0.200 263 D C -0.101 175.777 176.300 -0.703 0.000 0.976 263 D CA 1.936 55.737 54.000 -0.332 0.000 0.831 263 D CB 0.098 40.718 40.800 -0.300 0.000 0.974 263 D HN 0.561 nan 8.370 nan 0.000 0.469 264 F N -0.042 119.907 119.950 -0.001 0.000 2.561 264 F HA 0.240 4.787 4.527 0.034 0.000 0.313 264 F C 0.020 175.717 175.800 -0.171 0.000 1.126 264 F CA -1.009 56.916 58.000 -0.124 0.000 0.918 264 F CB 2.104 41.071 39.000 -0.054 0.000 1.199 264 F HN -0.315 nan 8.300 nan 0.000 0.444 265 S N 1.763 117.339 115.700 -0.207 0.000 2.568 265 S HA 0.885 5.373 4.470 0.031 0.000 0.293 265 S C -1.412 172.952 174.600 -0.393 0.000 1.089 265 S CA -0.674 57.472 58.200 -0.089 0.000 0.945 265 S CB 1.766 65.000 63.200 0.056 0.000 1.077 265 S HN 0.341 nan 8.310 nan 0.000 0.485 266 F N 0.633 120.732 119.950 0.248 0.000 2.557 266 F HA 0.461 5.006 4.527 0.030 0.000 0.316 266 F C 0.142 176.077 175.800 0.225 0.000 1.141 266 F CA -0.602 57.513 58.000 0.193 0.000 0.922 266 F CB 1.981 41.068 39.000 0.145 0.000 1.194 266 F HN 0.615 nan 8.300 nan 0.000 0.443 267 E N 3.172 123.529 120.200 0.262 0.000 2.081 267 E HA 0.383 4.752 4.350 0.031 0.000 0.281 267 E C -0.712 176.015 176.600 0.212 0.000 0.986 267 E CA -0.079 56.430 56.400 0.181 0.000 0.796 267 E CB 1.498 31.234 29.700 0.060 0.000 1.085 267 E HN 0.523 nan 8.360 nan 0.000 0.398 268 V N 6.512 126.570 119.914 0.240 0.000 2.838 268 V HA 0.215 4.353 4.120 0.031 0.000 0.363 268 V C 0.826 177.025 176.094 0.175 0.000 1.324 268 V CA -0.052 62.362 62.300 0.191 0.000 1.220 268 V CB -0.411 31.515 31.823 0.172 0.000 1.328 268 V HN 0.604 nan 8.190 nan 0.000 0.595 269 I N 0.453 121.126 120.570 0.171 0.000 3.674 269 I HA 0.595 4.784 4.170 0.031 0.000 0.248 269 I C 1.547 177.762 176.117 0.162 0.000 1.134 269 I CA 0.758 62.157 61.300 0.165 0.000 1.519 269 I CB 0.587 38.688 38.000 0.168 0.000 1.598 269 I HN 0.407 nan 8.210 nan 0.000 0.442 270 G N 2.316 111.189 108.800 0.121 0.000 2.247 270 G HA2 -0.081 3.897 3.960 0.031 0.000 0.111 270 G HA3 -0.081 3.897 3.960 0.031 0.000 0.111 270 G C -0.296 174.628 174.900 0.040 0.000 1.045 270 G CA -0.722 44.425 45.100 0.078 0.000 0.715 270 G HN 0.180 nan 8.290 nan 0.000 0.485 271 R N -0.343 120.184 120.500 0.046 0.000 2.670 271 R HA 0.625 4.983 4.340 0.031 0.000 0.289 271 R C 1.509 177.820 176.300 0.019 0.000 0.965 271 R CA -0.977 55.142 56.100 0.031 0.000 0.899 271 R CB 1.463 31.792 30.300 0.048 0.000 1.173 271 R HN 0.089 nan 8.270 nan 0.000 0.456 272 L N 1.604 122.834 121.223 0.012 0.000 2.042 272 L HA -0.259 4.100 4.340 0.031 0.000 0.210 272 L C 2.010 178.895 176.870 0.026 0.000 1.076 272 L CA 1.553 56.404 54.840 0.018 0.000 0.749 272 L CB -0.453 41.614 42.059 0.013 0.000 0.893 272 L HN 0.774 nan 8.230 nan 0.000 0.432 273 D N -0.523 119.887 120.400 0.017 0.000 2.144 273 D HA -0.180 4.478 4.640 0.031 0.000 0.200 273 D C 1.892 178.178 176.300 -0.024 0.000 0.978 273 D CA 1.961 55.965 54.000 0.006 0.000 0.833 273 D CB -0.652 40.157 40.800 0.016 0.000 0.961 273 D HN 0.395 nan 8.370 nan 0.000 0.470 274 T N -1.607 112.930 114.554 -0.028 0.000 2.951 274 T HA 0.009 4.377 4.350 0.031 0.000 0.268 274 T C 2.312 176.889 174.700 -0.205 0.000 1.073 274 T CA 0.611 62.636 62.100 -0.125 0.000 1.134 274 T CB -0.397 68.452 68.868 -0.032 0.000 0.884 274 T HN 0.046 nan 8.240 nan 0.000 0.479 275 M N 0.941 120.510 119.600 -0.052 0.000 2.080 275 M HA -0.060 4.439 4.480 0.031 0.000 0.260 275 M C 2.453 178.800 176.300 0.079 0.000 1.068 275 M CA 1.418 56.755 55.300 0.062 0.000 1.109 275 M CB -0.555 32.138 32.600 0.155 0.000 1.342 275 M HN 0.142 nan 8.290 nan 0.000 0.405 276 V N -0.501 119.432 119.914 0.032 0.000 2.358 276 V HA -0.221 3.917 4.120 0.031 0.000 0.246 276 V C 2.272 178.244 176.094 -0.203 0.000 1.047 276 V CA 2.115 64.361 62.300 -0.091 0.000 1.035 276 V CB -1.016 30.783 31.823 -0.040 0.000 0.658 276 V HN 0.495 nan 8.190 nan 0.000 0.452 277 T N 0.449 114.886 114.554 -0.195 0.000 2.746 277 T HA -0.144 4.225 4.350 0.031 0.000 0.267 277 T C 2.069 176.562 174.700 -0.346 0.000 1.039 277 T CA 1.605 63.573 62.100 -0.220 0.000 1.142 277 T CB -0.373 68.395 68.868 -0.166 0.000 0.866 277 T HN 0.568 nan 8.240 nan 0.000 0.444 278 A N 1.251 123.715 122.820 -0.594 0.000 1.902 278 A HA 0.031 4.370 4.320 0.031 0.000 0.217 278 A C 2.288 179.692 177.584 -0.300 0.000 1.181 278 A CA 1.033 52.715 52.037 -0.591 0.000 0.623 278 A CB -0.825 17.805 19.000 -0.617 0.000 0.818 278 A HN 0.471 nan 8.150 nan 0.000 0.443 279 L N -0.077 120.927 121.223 -0.365 0.000 2.017 279 L HA -0.168 4.191 4.340 0.031 0.000 0.208 279 L C 2.584 179.220 176.870 -0.390 0.000 1.073 279 L CA 2.187 56.708 54.840 -0.532 0.000 0.745 279 L CB -0.456 40.992 42.059 -1.019 0.000 0.894 279 L HN 0.415 nan 8.230 nan 0.000 0.432 280 S N -0.346 115.162 115.700 -0.320 0.000 2.382 280 S HA -0.228 4.261 4.470 0.031 0.000 0.228 280 S C 2.017 176.516 174.600 -0.169 0.000 1.027 280 S CA 1.341 59.402 58.200 -0.232 0.000 0.991 280 S CB -0.856 62.239 63.200 -0.175 0.000 0.823 280 S HN 0.811 nan 8.310 nan 0.000 0.469 281 C N 2.077 121.306 119.300 -0.118 0.000 2.472 281 C HA 0.249 4.728 4.460 0.031 0.000 0.278 281 C C 1.618 176.557 174.990 -0.085 0.000 1.447 281 C CA -1.153 57.834 59.018 -0.052 0.000 1.773 281 C CB -2.394 25.395 27.740 0.081 0.000 1.793 281 C HN 0.686 nan 8.230 nan 0.000 0.544 282 C N 1.240 120.455 119.300 -0.141 0.000 2.539 282 C HA 0.396 4.874 4.460 0.031 0.000 0.392 282 C C 0.605 175.447 174.990 -0.247 0.000 1.269 282 C CA -0.594 58.315 59.018 -0.182 0.000 2.250 282 C CB 0.065 27.683 27.740 -0.203 0.000 2.584 282 C HN 0.668 nan 8.230 nan 0.000 0.589 283 Q N 2.300 121.910 119.800 -0.317 0.000 2.262 283 Q HA -0.035 4.324 4.340 0.031 0.000 0.298 283 Q C 1.537 177.263 176.000 -0.456 0.000 1.083 283 Q CA 1.060 56.590 55.803 -0.454 0.000 0.962 283 Q CB 0.625 28.884 28.738 -0.799 0.000 1.104 283 Q HN 1.056 nan 8.270 nan 0.000 0.376 284 E N 3.496 123.491 120.200 -0.341 0.000 2.171 284 E HA -0.244 4.125 4.350 0.031 0.000 0.197 284 E C 0.926 177.372 176.600 -0.256 0.000 0.997 284 E CA 1.514 57.756 56.400 -0.264 0.000 0.810 284 E CB -0.005 29.579 29.700 -0.193 0.000 0.738 284 E HN 0.598 nan 8.360 nan 0.000 0.467 285 A N 0.359 122.987 122.820 -0.321 0.000 1.997 285 A HA 0.020 4.359 4.320 0.031 0.000 0.212 285 A C 1.296 178.808 177.584 -0.120 0.000 1.178 285 A CA 0.851 52.778 52.037 -0.184 0.000 0.698 285 A CB -0.234 18.711 19.000 -0.092 0.000 0.842 285 A HN 0.581 nan 8.150 nan 0.000 0.458 286 Y N -2.919 117.315 120.300 -0.110 0.000 2.666 286 Y HA 0.527 5.096 4.550 0.031 0.000 0.260 286 Y C 0.786 176.571 175.900 -0.190 0.000 1.089 286 Y CA -1.184 56.840 58.100 -0.125 0.000 1.246 286 Y CB -0.890 37.502 38.460 -0.114 0.000 1.353 286 Y HN 0.095 nan 8.280 nan 0.000 0.558 287 G N 1.442 110.060 108.800 -0.302 0.000 2.559 287 G HA2 0.406 4.384 3.960 0.031 0.000 0.235 287 G HA3 0.406 4.384 3.960 0.031 0.000 0.235 287 G C -0.920 173.850 174.900 -0.217 0.000 1.266 287 G CA 0.035 44.961 45.100 -0.290 0.000 0.847 287 G HN 0.132 nan 8.290 nan 0.000 0.583 288 V N 0.580 120.344 119.914 -0.251 0.000 2.588 288 V HA 0.594 4.733 4.120 0.031 0.000 0.304 288 V C -0.040 175.982 176.094 -0.120 0.000 1.042 288 V CA -0.712 61.519 62.300 -0.115 0.000 0.877 288 V CB 1.895 33.734 31.823 0.027 0.000 0.996 288 V HN 0.815 nan 8.190 nan 0.000 0.425 289 S N 3.488 119.145 115.700 -0.072 0.000 2.561 289 S HA 0.773 5.262 4.470 0.031 0.000 0.303 289 S C -1.009 173.639 174.600 0.079 0.000 1.110 289 S CA -0.425 57.731 58.200 -0.073 0.000 1.034 289 S CB 1.571 64.709 63.200 -0.103 0.000 1.010 289 S HN 0.479 nan 8.310 nan 0.000 0.482 290 V N 6.476 126.348 119.914 -0.070 0.000 2.409 290 V HA 0.490 4.628 4.120 0.031 0.000 0.291 290 V C -0.213 175.943 176.094 0.103 0.000 1.020 290 V CA -0.657 61.661 62.300 0.029 0.000 0.848 290 V CB 1.412 33.255 31.823 0.034 0.000 0.990 290 V HN 0.820 nan 8.190 nan 0.000 0.430 291 I N 4.877 125.484 120.570 0.061 0.000 2.371 291 I HA 0.253 4.441 4.170 0.031 0.000 0.290 291 I C 0.695 176.839 176.117 0.046 0.000 1.028 291 I CA 0.082 61.406 61.300 0.040 0.000 1.345 291 I CB 1.542 39.489 38.000 -0.088 0.000 1.407 291 I HN 0.400 nan 8.210 nan 0.000 0.501 292 V N 4.959 124.929 119.914 0.094 0.000 3.219 292 V HA 0.169 4.307 4.120 0.031 0.000 0.240 292 V C 1.296 177.441 176.094 0.085 0.000 1.222 292 V CA 0.287 62.644 62.300 0.095 0.000 1.181 292 V CB 0.233 32.135 31.823 0.133 0.000 0.941 292 V HN 0.865 nan 8.190 nan 0.000 0.471 293 G N 0.788 109.646 108.800 0.096 0.000 2.559 293 G HA2 0.329 4.308 3.960 0.031 0.000 0.235 293 G HA3 0.329 4.308 3.960 0.031 0.000 0.235 293 G C -0.494 174.442 174.900 0.061 0.000 1.266 293 G CA 0.106 45.269 45.100 0.105 0.000 0.847 293 G HN 0.126 nan 8.290 nan 0.000 0.583 294 V N 5.079 125.041 119.914 0.081 0.000 2.350 294 V HA 0.314 4.453 4.120 0.031 0.000 0.276 294 V C -1.549 174.474 176.094 -0.118 0.000 1.028 294 V CA -1.211 61.086 62.300 -0.005 0.000 0.860 294 V CB 1.461 33.311 31.823 0.046 0.000 0.990 294 V HN 0.699 nan 8.190 nan 0.000 0.453 295 P HA 0.395 nan 4.420 nan 0.000 0.279 295 P C -2.864 174.349 177.300 -0.145 0.000 1.252 295 P CA -2.375 60.659 63.100 -0.109 0.000 0.811 295 P CB 0.385 32.040 31.700 -0.074 0.000 1.035 296 P HA 0.031 nan 4.420 nan 0.000 0.263 296 P C -0.161 177.094 177.300 -0.076 0.000 1.195 296 P CA 0.405 63.441 63.100 -0.106 0.000 0.762 296 P CB -0.222 31.439 31.700 -0.066 0.000 0.799 297 D N 2.619 122.978 120.400 -0.069 0.000 2.648 297 D HA -0.069 4.589 4.640 0.031 0.000 0.229 297 D C 0.227 176.507 176.300 -0.035 0.000 1.119 297 D CA 1.298 55.271 54.000 -0.045 0.000 0.850 297 D CB 0.013 40.794 40.800 -0.032 0.000 1.169 297 D HN 0.321 nan 8.370 nan 0.000 0.489 298 S N 0.312 115.993 115.700 -0.031 0.000 3.257 298 S HA -0.281 4.208 4.470 0.031 0.000 0.300 298 S C 0.000 174.585 174.600 -0.025 0.000 1.275 298 S CA 0.801 58.987 58.200 -0.025 0.000 1.023 298 S CB -1.308 61.882 63.200 -0.017 0.000 1.180 298 S HN 0.726 nan 8.310 nan 0.000 0.660 299 Q N 0.886 120.668 119.800 -0.030 0.000 2.243 299 Q HA 0.387 4.746 4.340 0.031 0.000 0.252 299 Q C 0.082 176.066 176.000 -0.027 0.000 0.909 299 Q CA -0.257 55.531 55.803 -0.025 0.000 0.922 299 Q CB 0.755 29.479 28.738 -0.024 0.000 1.215 299 Q HN 0.424 nan 8.270 nan 0.000 0.427 300 N N 1.863 120.552 118.700 -0.019 0.000 2.498 300 N HA 0.293 5.051 4.740 0.031 0.000 0.287 300 N C -0.789 174.719 175.510 -0.004 0.000 1.097 300 N CA -0.487 52.553 53.050 -0.016 0.000 0.973 300 N CB 0.889 39.370 38.487 -0.010 0.000 1.153 300 N HN 0.289 nan 8.380 nan 0.000 0.472 301 L N -0.501 120.725 121.223 0.004 0.000 2.431 301 L HA 0.634 4.992 4.340 0.031 0.000 0.260 301 L C 0.288 177.184 176.870 0.044 0.000 1.098 301 L CA -0.396 54.463 54.840 0.033 0.000 0.800 301 L CB 0.953 43.053 42.059 0.069 0.000 1.210 301 L HN 0.228 nan 8.230 nan 0.000 0.465 302 S N 1.105 116.833 115.700 0.047 0.000 2.473 302 S HA 0.908 5.396 4.470 0.031 0.000 0.307 302 S C -0.635 173.993 174.600 0.046 0.000 1.094 302 S CA -0.617 57.607 58.200 0.040 0.000 1.070 302 S CB 0.816 64.028 63.200 0.020 0.000 1.019 302 S HN 0.780 nan 8.310 nan 0.000 0.480 303 M N 3.011 122.638 119.600 0.046 0.000 2.520 303 M HA 0.571 5.070 4.480 0.031 0.000 0.280 303 M C -1.202 175.097 176.300 -0.001 0.000 1.232 303 M CA -0.771 54.540 55.300 0.018 0.000 0.892 303 M CB 1.079 33.706 32.600 0.045 0.000 1.728 303 M HN 0.347 nan 8.290 nan 0.000 0.475 304 N N 2.540 121.217 118.700 -0.038 0.000 2.408 304 N HA 0.409 5.167 4.740 0.031 0.000 0.257 304 N C -1.967 173.513 175.510 -0.050 0.000 1.064 304 N CA -1.756 51.270 53.050 -0.040 0.000 0.952 304 N CB 1.250 39.705 38.487 -0.053 0.000 1.093 304 N HN 0.573 nan 8.380 nan 0.000 0.490 305 P HA -0.111 nan 4.420 nan 0.000 0.228 305 P C 1.283 178.558 177.300 -0.042 0.000 1.151 305 P CA 0.548 63.636 63.100 -0.019 0.000 0.770 305 P CB 0.299 32.000 31.700 0.002 0.000 0.786 306 M N -0.434 119.135 119.600 -0.052 0.000 2.279 306 M HA -0.041 4.457 4.480 0.031 0.000 0.264 306 M C 1.903 178.150 176.300 -0.088 0.000 1.062 306 M CA 1.298 56.562 55.300 -0.060 0.000 1.099 306 M CB -1.384 31.182 32.600 -0.056 0.000 1.394 306 M HN -0.159 nan 8.290 nan 0.000 0.426 307 L N -1.383 119.769 121.223 -0.119 0.000 2.127 307 L HA -0.236 4.122 4.340 0.031 0.000 0.211 307 L C 2.013 178.780 176.870 -0.171 0.000 1.089 307 L CA 1.016 55.751 54.840 -0.174 0.000 0.757 307 L CB -0.631 41.276 42.059 -0.253 0.000 0.899 307 L HN 0.330 nan 8.230 nan 0.000 0.434 308 L N -1.797 119.352 121.223 -0.123 0.000 2.221 308 L HA -0.084 4.275 4.340 0.031 0.000 0.202 308 L C 2.320 179.157 176.870 -0.056 0.000 1.074 308 L CA -0.039 54.752 54.840 -0.081 0.000 0.795 308 L CB -0.306 41.740 42.059 -0.021 0.000 0.960 308 L HN 0.147 nan 8.230 nan 0.000 0.458 309 L N 0.553 121.748 121.223 -0.047 0.000 2.129 309 L HA -0.197 4.162 4.340 0.031 0.000 0.212 309 L C 2.814 179.657 176.870 -0.044 0.000 1.087 309 L CA 2.195 57.014 54.840 -0.036 0.000 0.757 309 L CB -1.198 40.842 42.059 -0.032 0.000 0.896 309 L HN 0.394 nan 8.230 nan 0.000 0.434 310 S N -1.567 114.095 115.700 -0.063 0.000 2.474 310 S HA 0.083 4.571 4.470 0.031 0.000 0.235 310 S C 1.555 176.115 174.600 -0.067 0.000 0.997 310 S CA 0.823 58.982 58.200 -0.068 0.000 0.949 310 S CB 0.116 63.261 63.200 -0.092 0.000 0.766 310 S HN 0.530 nan 8.310 nan 0.000 0.517 311 G N 0.401 109.161 108.800 -0.068 0.000 2.613 311 G HA2 -0.085 3.894 3.960 0.031 0.000 0.199 311 G HA3 -0.085 3.894 3.960 0.031 0.000 0.199 311 G C 0.086 174.947 174.900 -0.066 0.000 0.991 311 G CA -0.714 44.355 45.100 -0.051 0.000 0.756 311 G HN 0.401 nan 8.290 nan 0.000 0.515 312 R N 0.754 121.191 120.500 -0.106 0.000 2.734 312 R HA 0.463 4.821 4.340 0.031 0.000 0.266 312 R C -0.406 175.855 176.300 -0.064 0.000 1.044 312 R CA 0.844 56.867 56.100 -0.127 0.000 1.128 312 R CB 0.320 30.501 30.300 -0.198 0.000 1.010 312 R HN 0.129 nan 8.270 nan 0.000 0.461 313 T N 1.814 116.341 114.554 -0.046 0.000 2.792 313 T HA 0.226 4.595 4.350 0.031 0.000 0.280 313 T C -1.310 173.450 174.700 0.100 0.000 0.990 313 T CA -0.486 61.634 62.100 0.033 0.000 0.960 313 T CB 0.833 69.723 68.868 0.037 0.000 0.939 313 T HN 0.379 nan 8.240 nan 0.000 0.439 314 W N 5.661 126.928 121.300 -0.057 0.000 2.532 314 W HA 0.592 5.270 4.660 0.031 0.000 0.321 314 W C -0.475 176.013 176.519 -0.052 0.000 1.037 314 W CA -1.643 55.663 57.345 -0.065 0.000 1.220 314 W CB 0.989 30.410 29.460 -0.065 0.000 1.361 314 W HN 0.696 nan 8.180 nan 0.000 0.468 315 K N 3.602 124.096 120.400 0.156 0.000 2.522 315 K HA 0.954 5.292 4.320 0.031 0.000 0.275 315 K C -0.532 176.009 176.600 -0.099 0.000 1.006 315 K CA -1.100 55.171 56.287 -0.026 0.000 0.890 315 K CB 1.884 34.391 32.500 0.012 0.000 1.475 315 K HN 0.486 nan 8.250 nan 0.000 0.441 316 G N -0.652 108.073 108.800 -0.124 0.000 2.694 316 G HA2 0.799 4.778 3.960 0.031 0.000 0.290 316 G HA3 0.799 4.778 3.960 0.031 0.000 0.290 316 G C -1.764 173.081 174.900 -0.091 0.000 1.386 316 G CA -0.655 44.373 45.100 -0.119 0.000 0.872 316 G HN 0.791 nan 8.290 nan 0.000 0.475 317 A N -0.577 122.200 122.820 -0.071 0.000 2.612 317 A HA 0.739 5.078 4.320 0.031 0.000 0.293 317 A C -1.495 176.070 177.584 -0.031 0.000 1.075 317 A CA -0.559 51.440 52.037 -0.064 0.000 0.680 317 A CB 1.054 20.027 19.000 -0.045 0.000 1.279 317 A HN 0.734 nan 8.150 nan 0.000 0.411 318 I N 1.044 121.605 120.570 -0.015 0.000 2.377 318 I HA 0.478 4.667 4.170 0.031 0.000 0.293 318 I C 0.105 176.382 176.117 0.265 0.000 0.987 318 I CA -0.248 61.121 61.300 0.115 0.000 1.185 318 I CB 1.163 39.189 38.000 0.044 0.000 1.341 318 I HN 0.807 nan 8.210 nan 0.000 0.455 319 F N 6.404 126.465 119.950 0.185 0.000 3.080 319 F HA -0.240 4.297 4.527 0.016 0.000 0.292 319 F C 1.165 177.040 175.800 0.124 0.000 0.891 319 F CA 0.718 58.825 58.000 0.179 0.000 1.086 319 F CB -1.278 37.704 39.000 -0.030 0.000 1.095 319 F HN 0.842 nan 8.300 nan 0.000 0.633 320 G N 0.210 108.984 108.800 -0.044 0.000 2.233 320 G HA2 0.090 4.069 3.960 0.031 0.000 0.270 320 G HA3 0.090 4.069 3.960 0.031 0.000 0.270 320 G C 2.294 176.949 174.900 -0.407 0.000 1.011 320 G CA 1.242 46.193 45.100 -0.248 0.000 0.762 320 G HN 2.392 nan 8.290 nan 0.000 0.511 321 G N -2.170 106.513 108.800 -0.195 0.000 2.184 321 G HA2 -0.236 3.743 3.960 0.031 0.000 0.264 321 G HA3 -0.236 3.743 3.960 0.031 0.000 0.264 321 G C 0.379 175.190 174.900 -0.149 0.000 0.975 321 G CA 0.525 45.521 45.100 -0.174 0.000 0.642 321 G HN 1.161 nan 8.290 nan 0.000 0.536 322 F N 1.529 121.462 119.950 -0.029 0.000 2.495 322 F HA 0.395 4.946 4.527 0.039 0.000 0.365 322 F C 1.338 177.227 175.800 0.148 0.000 1.090 322 F CA -0.285 57.722 58.000 0.012 0.000 1.235 322 F CB 0.755 39.667 39.000 -0.146 0.000 1.119 322 F HN -0.078 nan 8.300 nan 0.000 0.562 323 K N 2.541 123.130 120.400 0.314 0.000 2.382 323 K HA 0.026 4.365 4.320 0.031 0.000 0.286 323 K C 1.222 177.965 176.600 0.239 0.000 1.062 323 K CA 0.166 56.584 56.287 0.219 0.000 1.000 323 K CB 0.449 33.041 32.500 0.154 0.000 0.954 323 K HN 0.808 nan 8.250 nan 0.000 0.470 324 S N 3.503 119.325 115.700 0.203 0.000 2.353 324 S HA -0.246 4.243 4.470 0.031 0.000 0.222 324 S C 1.872 176.531 174.600 0.098 0.000 1.035 324 S CA 1.006 59.314 58.200 0.180 0.000 1.025 324 S CB -0.084 63.030 63.200 -0.143 0.000 0.902 324 S HN 0.640 nan 8.310 nan 0.000 0.440 325 K N 0.900 121.324 120.400 0.040 0.000 2.103 325 K HA -0.098 4.241 4.320 0.031 0.000 0.204 325 K C 1.452 178.076 176.600 0.040 0.000 1.052 325 K CA 1.467 57.768 56.287 0.023 0.000 0.945 325 K CB -0.233 32.269 32.500 0.004 0.000 0.722 325 K HN 0.318 nan 8.250 nan 0.000 0.443 326 D N -0.121 120.313 120.400 0.057 0.000 2.144 326 D HA -0.076 4.582 4.640 0.031 0.000 0.200 326 D C 1.739 178.072 176.300 0.055 0.000 0.978 326 D CA 1.107 55.142 54.000 0.058 0.000 0.833 326 D CB 0.086 40.930 40.800 0.074 0.000 0.961 326 D HN 0.119 nan 8.370 nan 0.000 0.470 327 S N -0.289 115.449 115.700 0.063 0.000 2.456 327 S HA 0.005 4.494 4.470 0.031 0.000 0.224 327 S C 2.301 176.856 174.600 -0.074 0.000 1.035 327 S CA -0.069 58.113 58.200 -0.029 0.000 0.940 327 S CB 0.170 63.293 63.200 -0.129 0.000 0.799 327 S HN 0.034 nan 8.310 nan 0.000 0.508 328 V N 3.306 123.229 119.914 0.015 0.000 2.287 328 V HA -0.125 4.014 4.120 0.031 0.000 0.248 328 V C -0.811 175.298 176.094 0.024 0.000 1.053 328 V CA 1.919 64.243 62.300 0.038 0.000 1.027 328 V CB -1.587 30.291 31.823 0.092 0.000 0.646 328 V HN 0.331 nan 8.190 nan 0.000 0.447 329 P HA -0.123 nan 4.420 nan 0.000 0.217 329 P C 1.523 178.838 177.300 0.026 0.000 1.150 329 P CA 1.386 64.500 63.100 0.024 0.000 0.832 329 P CB -0.035 31.677 31.700 0.021 0.000 0.787 330 K N -0.617 119.794 120.400 0.019 0.000 2.062 330 K HA -0.021 4.317 4.320 0.031 0.000 0.205 330 K C 2.100 178.731 176.600 0.052 0.000 1.051 330 K CA 0.978 57.282 56.287 0.029 0.000 0.941 330 K CB -0.702 31.815 32.500 0.028 0.000 0.719 330 K HN 0.118 nan 8.250 nan 0.000 0.440 331 L N 0.646 121.889 121.223 0.035 0.000 2.042 331 L HA -0.217 4.142 4.340 0.031 0.000 0.210 331 L C 2.330 179.324 176.870 0.206 0.000 1.076 331 L CA 1.008 55.934 54.840 0.144 0.000 0.749 331 L CB -0.509 41.566 42.059 0.026 0.000 0.893 331 L HN -0.002 nan 8.230 nan 0.000 0.432 332 V N -0.063 119.917 119.914 0.110 0.000 2.295 332 V HA -0.304 3.834 4.120 0.031 0.000 0.246 332 V C 2.748 178.884 176.094 0.070 0.000 1.049 332 V CA 1.813 64.169 62.300 0.093 0.000 1.024 332 V CB -0.896 30.961 31.823 0.057 0.000 0.648 332 V HN 0.494 nan 8.190 nan 0.000 0.447 333 A N -0.058 122.785 122.820 0.038 0.000 1.908 333 A HA -0.276 4.063 4.320 0.031 0.000 0.218 333 A C 1.998 179.560 177.584 -0.036 0.000 1.181 333 A CA 2.142 54.180 52.037 0.003 0.000 0.627 333 A CB -0.679 18.326 19.000 0.008 0.000 0.818 333 A HN 0.548 nan 8.150 nan 0.000 0.445 334 D N -1.117 119.278 120.400 -0.009 0.000 2.117 334 D HA -0.143 4.516 4.640 0.031 0.000 0.197 334 D C 1.609 177.711 176.300 -0.330 0.000 0.987 334 D CA 1.352 55.315 54.000 -0.062 0.000 0.829 334 D CB -0.488 40.394 40.800 0.136 0.000 0.961 334 D HN 0.481 nan 8.370 nan 0.000 0.460 335 F N 1.205 120.755 119.950 -0.667 0.000 2.134 335 F HA -0.180 4.361 4.527 0.024 0.000 0.299 335 F C 2.114 177.633 175.800 -0.469 0.000 1.097 335 F CA 1.136 58.572 58.000 -0.939 0.000 1.264 335 F CB -0.147 38.391 39.000 -0.771 0.000 1.001 335 F HN -0.184 nan 8.300 nan 0.000 0.479 336 M N 0.373 119.759 119.600 -0.357 0.000 2.213 336 M HA -0.045 4.453 4.480 0.031 0.000 0.263 336 M C 2.217 178.308 176.300 -0.349 0.000 1.062 336 M CA 1.437 56.526 55.300 -0.352 0.000 1.105 336 M CB -1.992 30.526 32.600 -0.136 0.000 1.385 336 M HN 0.304 nan 8.290 nan 0.000 0.417 337 A N -0.114 122.537 122.820 -0.281 0.000 2.259 337 A HA 0.043 4.381 4.320 0.031 0.000 0.208 337 A C 0.784 178.216 177.584 -0.254 0.000 1.201 337 A CA 0.073 51.982 52.037 -0.213 0.000 0.824 337 A CB -0.526 18.397 19.000 -0.129 0.000 0.838 337 A HN 0.563 nan 8.150 nan 0.000 0.485 338 K N -0.910 119.249 120.400 -0.402 0.000 3.117 338 K HA -0.178 4.161 4.320 0.031 0.000 0.269 338 K C 0.331 176.781 176.600 -0.251 0.000 1.098 338 K CA 0.858 56.913 56.287 -0.387 0.000 0.785 338 K CB -1.118 31.221 32.500 -0.269 0.000 1.242 338 K HN 0.418 nan 8.250 nan 0.000 0.491 339 K N -0.028 120.217 120.400 -0.259 0.000 2.296 339 K HA -0.001 4.338 4.320 0.031 0.000 0.200 339 K C 0.938 177.595 176.600 0.096 0.000 1.048 339 K CA 1.218 57.477 56.287 -0.047 0.000 0.966 339 K CB -0.049 32.481 32.500 0.051 0.000 0.754 339 K HN 0.425 nan 8.250 nan 0.000 0.466 340 F N -2.051 117.874 119.950 -0.043 0.000 2.685 340 F HA 0.691 5.229 4.527 0.019 0.000 0.315 340 F C -1.119 174.665 175.800 -0.026 0.000 1.126 340 F CA -1.912 56.064 58.000 -0.039 0.000 0.950 340 F CB 0.819 39.724 39.000 -0.158 0.000 1.360 340 F HN -0.234 nan 8.300 nan 0.000 0.469 341 A N 1.086 124.056 122.820 0.250 0.000 2.340 341 A HA 0.814 5.152 4.320 0.031 0.000 0.331 341 A C -0.501 177.200 177.584 0.196 0.000 1.140 341 A CA -0.717 51.436 52.037 0.192 0.000 0.801 341 A CB 1.280 20.358 19.000 0.129 0.000 1.234 341 A HN 0.979 nan 8.150 nan 0.000 0.469 342 L N 0.012 121.336 121.223 0.169 0.000 2.717 342 L HA 0.120 4.479 4.340 0.031 0.000 0.239 342 L C 0.968 177.864 176.870 0.043 0.000 1.086 342 L CA 0.063 54.906 54.840 0.006 0.000 0.897 342 L CB 0.005 41.909 42.059 -0.258 0.000 1.214 342 L HN 0.649 nan 8.230 nan 0.000 0.508 343 D N 1.277 121.726 120.400 0.082 0.000 2.158 343 D HA -0.143 4.515 4.640 0.031 0.000 0.197 343 D C -0.663 175.668 176.300 0.052 0.000 0.995 343 D CA 1.389 55.424 54.000 0.058 0.000 0.846 343 D CB -1.181 39.653 40.800 0.058 0.000 0.941 343 D HN 0.247 nan 8.370 nan 0.000 0.456 344 P HA -0.070 nan 4.420 nan 0.000 0.221 344 P C 1.523 178.865 177.300 0.069 0.000 1.145 344 P CA 0.747 63.888 63.100 0.067 0.000 0.795 344 P CB -0.069 31.682 31.700 0.084 0.000 0.775 345 L N -1.907 119.362 121.223 0.076 0.000 2.341 345 L HA 0.064 4.423 4.340 0.031 0.000 0.214 345 L C 1.107 178.012 176.870 0.058 0.000 1.115 345 L CA 0.253 55.139 54.840 0.076 0.000 0.820 345 L CB -0.419 41.695 42.059 0.092 0.000 0.944 345 L HN -0.097 nan 8.230 nan 0.000 0.452 346 I N 0.651 121.246 120.570 0.043 0.000 2.301 346 I HA 0.021 4.210 4.170 0.031 0.000 0.292 346 I C 1.268 177.398 176.117 0.021 0.000 1.046 346 I CA -0.027 61.294 61.300 0.034 0.000 1.282 346 I CB 1.356 39.368 38.000 0.020 0.000 1.409 346 I HN 0.076 nan 8.210 nan 0.000 0.484 347 T N 0.529 115.111 114.554 0.046 0.000 2.990 347 T HA 0.221 4.589 4.350 0.031 0.000 0.249 347 T C 0.382 174.954 174.700 -0.212 0.000 1.039 347 T CA 0.241 62.320 62.100 -0.036 0.000 1.036 347 T CB 0.036 68.944 68.868 0.066 0.000 0.994 347 T HN 0.485 nan 8.240 nan 0.000 0.489 348 H N -0.461 118.598 119.070 -0.020 0.000 2.930 348 H HA 0.727 5.301 4.556 0.030 0.000 0.371 348 H C -1.531 173.777 175.328 -0.033 0.000 1.169 348 H CA -0.784 55.247 56.048 -0.027 0.000 1.157 348 H CB 2.293 32.033 29.762 -0.037 0.000 1.789 348 H HN 0.040 nan 8.280 nan 0.000 0.547 349 V N 3.795 123.761 119.914 0.086 0.000 2.525 349 V HA 0.452 4.590 4.120 0.031 0.000 0.299 349 V C -0.668 175.435 176.094 0.015 0.000 1.034 349 V CA -0.552 61.766 62.300 0.031 0.000 0.863 349 V CB 1.464 33.294 31.823 0.010 0.000 0.999 349 V HN 0.493 nan 8.190 nan 0.000 0.423 350 L N 5.903 127.116 121.223 -0.017 0.000 2.376 350 L HA 0.648 5.006 4.340 0.031 0.000 0.258 350 L C -2.554 174.274 176.870 -0.070 0.000 1.013 350 L CA -2.037 52.779 54.840 -0.041 0.000 0.822 350 L CB 3.492 45.513 42.059 -0.062 0.000 1.388 350 L HN 0.388 nan 8.230 nan 0.000 0.413 351 P HA 0.005 nan 4.420 nan 0.000 0.271 351 P C 0.545 177.770 177.300 -0.125 0.000 1.218 351 P CA -0.229 62.822 63.100 -0.080 0.000 0.780 351 P CB 0.635 32.306 31.700 -0.050 0.000 0.901 352 F N 2.895 122.613 119.950 -0.387 0.000 2.115 352 F HA -0.249 4.297 4.527 0.032 0.000 0.300 352 F C 1.626 177.250 175.800 -0.295 0.000 1.092 352 F CA 1.993 59.694 58.000 -0.498 0.000 1.245 352 F CB -0.755 37.761 39.000 -0.807 0.000 0.995 352 F HN 0.284 nan 8.300 nan 0.000 0.481 353 E N 0.164 120.153 120.200 -0.352 0.000 2.333 353 E HA -0.154 4.214 4.350 0.031 0.000 0.198 353 E C 1.326 177.738 176.600 -0.313 0.000 1.007 353 E CA 1.121 57.297 56.400 -0.373 0.000 0.845 353 E CB -0.296 29.317 29.700 -0.146 0.000 0.766 353 E HN 0.407 nan 8.360 nan 0.000 0.507 354 K N 0.335 120.585 120.400 -0.251 0.000 2.577 354 K HA 0.191 4.530 4.320 0.031 0.000 0.210 354 K C 1.322 177.801 176.600 -0.201 0.000 1.048 354 K CA -0.164 56.014 56.287 -0.183 0.000 1.188 354 K CB 0.090 32.520 32.500 -0.116 0.000 0.910 354 K HN 0.153 nan 8.250 nan 0.000 0.483 355 I N 1.195 121.572 120.570 -0.323 0.000 2.194 355 I HA -0.406 3.783 4.170 0.031 0.000 0.246 355 I C 1.496 177.574 176.117 -0.065 0.000 1.093 355 I CA 1.633 62.746 61.300 -0.312 0.000 1.355 355 I CB 0.091 37.720 38.000 -0.618 0.000 1.046 355 I HN 0.319 nan 8.210 nan 0.000 0.413 356 N N 0.658 119.329 118.700 -0.049 0.000 2.166 356 N HA -0.274 4.485 4.740 0.031 0.000 0.186 356 N C 1.762 177.315 175.510 0.073 0.000 1.019 356 N CA 1.728 54.819 53.050 0.070 0.000 0.856 356 N CB -0.403 38.100 38.487 0.026 0.000 0.993 356 N HN 0.584 nan 8.380 nan 0.000 0.426 357 E N 0.424 120.620 120.200 -0.006 0.000 2.077 357 E HA -0.119 4.250 4.350 0.031 0.000 0.193 357 E C 1.970 178.542 176.600 -0.048 0.000 0.989 357 E CA 1.244 57.627 56.400 -0.027 0.000 0.800 357 E CB -0.257 29.412 29.700 -0.052 0.000 0.746 357 E HN 0.354 nan 8.360 nan 0.000 0.452 358 G N -0.226 108.532 108.800 -0.070 0.000 2.422 358 G HA2 -0.244 3.734 3.960 0.031 0.000 0.218 358 G HA3 -0.244 3.734 3.960 0.031 0.000 0.218 358 G C 1.216 176.010 174.900 -0.176 0.000 1.146 358 G CA 0.595 45.603 45.100 -0.154 0.000 0.769 358 G HN 0.244 nan 8.290 nan 0.000 0.547 359 F N 1.207 121.101 119.950 -0.093 0.000 2.206 359 F HA 0.073 4.618 4.527 0.031 0.000 0.298 359 F C 2.380 178.162 175.800 -0.030 0.000 1.090 359 F CA 1.118 59.104 58.000 -0.023 0.000 1.323 359 F CB 0.084 39.128 39.000 0.073 0.000 1.028 359 F HN 0.047 nan 8.300 nan 0.000 0.492 360 D N 0.243 120.710 120.400 0.112 0.000 2.144 360 D HA -0.131 4.528 4.640 0.031 0.000 0.200 360 D C 2.440 178.724 176.300 -0.027 0.000 0.978 360 D CA 1.072 55.096 54.000 0.040 0.000 0.833 360 D CB -0.460 40.349 40.800 0.015 0.000 0.961 360 D HN 0.245 nan 8.370 nan 0.000 0.470 361 L N 0.172 121.335 121.223 -0.099 0.000 2.046 361 L HA -0.161 4.198 4.340 0.031 0.000 0.208 361 L C 2.428 179.215 176.870 -0.139 0.000 1.077 361 L CA 0.492 55.225 54.840 -0.179 0.000 0.747 361 L CB -0.313 41.517 42.059 -0.382 0.000 0.896 361 L HN 0.068 nan 8.230 nan 0.000 0.432 362 L N -0.018 121.125 121.223 -0.133 0.000 2.005 362 L HA -0.171 4.188 4.340 0.031 0.000 0.207 362 L C 2.721 179.570 176.870 -0.035 0.000 1.072 362 L CA 1.673 56.452 54.840 -0.103 0.000 0.744 362 L CB -0.367 41.596 42.059 -0.160 0.000 0.895 362 L HN 0.055 nan 8.230 nan 0.000 0.433 363 R N -0.562 119.940 120.500 0.004 0.000 2.152 363 R HA -0.094 4.265 4.340 0.031 0.000 0.232 363 R C 2.295 178.605 176.300 0.016 0.000 1.117 363 R CA 1.309 57.428 56.100 0.032 0.000 0.981 363 R CB -0.598 29.740 30.300 0.063 0.000 0.870 363 R HN 0.638 nan 8.270 nan 0.000 0.451 364 S N -0.795 114.905 115.700 -0.001 0.000 2.522 364 S HA 0.073 4.562 4.470 0.031 0.000 0.227 364 S C 1.526 176.122 174.600 -0.005 0.000 0.986 364 S CA 0.555 58.753 58.200 -0.004 0.000 0.929 364 S CB 0.449 63.641 63.200 -0.013 0.000 0.769 364 S HN 0.518 nan 8.310 nan 0.000 0.529 365 G N 0.886 109.681 108.800 -0.008 0.000 2.175 365 G HA2 -0.273 3.706 3.960 0.031 0.000 0.244 365 G HA3 -0.273 3.706 3.960 0.031 0.000 0.244 365 G C 0.600 175.499 174.900 -0.003 0.000 0.982 365 G CA 0.397 45.494 45.100 -0.004 0.000 0.641 365 G HN 0.555 nan 8.290 nan 0.000 0.527 366 E N 0.451 120.646 120.200 -0.009 0.000 2.107 366 E HA 0.096 4.465 4.350 0.031 0.000 0.191 366 E C 1.835 178.478 176.600 0.072 0.000 0.982 366 E CA 1.062 57.477 56.400 0.024 0.000 0.809 366 E CB 0.002 29.711 29.700 0.015 0.000 0.756 366 E HN 0.715 nan 8.360 nan 0.000 0.459 367 S N -0.599 115.101 115.700 0.000 0.000 2.745 367 S HA 0.333 4.822 4.470 0.031 0.000 0.292 367 S C 0.696 175.327 174.600 0.051 0.000 1.133 367 S CA -0.930 57.308 58.200 0.064 0.000 0.998 367 S CB 1.417 64.546 63.200 -0.117 0.000 1.087 367 S HN -0.087 nan 8.310 nan 0.000 0.551 368 I N -0.169 120.452 120.570 0.084 0.000 5.146 368 I HA 0.375 4.563 4.170 0.031 0.000 0.233 368 I C 0.570 176.707 176.117 0.033 0.000 0.965 368 I CA 0.237 61.570 61.300 0.056 0.000 1.750 368 I CB -0.682 37.359 38.000 0.068 0.000 1.492 368 I HN 0.499 nan 8.210 nan 0.000 0.465 369 R N 1.514 122.043 120.500 0.048 0.000 2.338 369 R HA 0.412 4.771 4.340 0.031 0.000 0.317 369 R C -0.934 175.386 176.300 0.033 0.000 0.968 369 R CA -0.272 55.841 56.100 0.021 0.000 0.849 369 R CB 1.081 31.399 30.300 0.030 0.000 1.128 369 R HN 0.240 nan 8.270 nan 0.000 0.448 370 T N 4.480 119.019 114.554 -0.025 0.000 2.743 370 T HA 0.374 4.743 4.350 0.031 0.000 0.293 370 T C 0.586 175.268 174.700 -0.030 0.000 0.945 370 T CA -0.422 61.665 62.100 -0.022 0.000 1.030 370 T CB 0.656 69.456 68.868 -0.114 0.000 0.912 370 T HN 0.190 nan 8.240 nan 0.000 0.483 371 I N 4.559 125.128 120.570 -0.001 0.000 2.342 371 I HA 0.310 4.499 4.170 0.031 0.000 0.291 371 I C 0.177 176.280 176.117 -0.023 0.000 1.010 371 I CA -0.736 60.564 61.300 -0.000 0.000 1.308 371 I CB 0.726 38.733 38.000 0.011 0.000 1.400 371 I HN 0.480 nan 8.210 nan 0.000 0.488 372 L N 6.320 127.523 121.223 -0.032 0.000 2.289 372 L HA 0.426 4.785 4.340 0.031 0.000 0.285 372 L C 0.524 177.307 176.870 -0.144 0.000 1.049 372 L CA -0.465 54.312 54.840 -0.105 0.000 0.804 372 L CB 1.441 43.419 42.059 -0.134 0.000 1.195 372 L HN 0.652 nan 8.230 nan 0.000 0.428 373 T N -0.989 113.464 114.554 -0.168 0.000 2.859 373 T HA 0.631 4.999 4.350 0.031 0.000 0.281 373 T C -0.265 174.276 174.700 -0.265 0.000 1.005 373 T CA -0.605 61.424 62.100 -0.117 0.000 1.025 373 T CB 1.364 70.223 68.868 -0.016 0.000 0.977 373 T HN 0.089 nan 8.240 nan 0.000 0.458 374 F N 0.000 119.942 119.950 -0.014 0.000 2.286 374 F HA 0.000 4.546 4.527 0.031 0.000 0.279 374 F CA 0.000 57.973 58.000 -0.045 0.000 1.383 374 F CB 0.000 38.895 39.000 -0.174 0.000 1.145 374 F HN 0.000 nan 8.300 nan 0.000 0.574