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 2gna_1_A DATA FIRST_RESID 5 DATA SEQUENCE QNMLDNQTIL ITGGTGSFGK CFVRKVLDTT NAKKIIVYSR DELKQSEMAM DATA SEQUENCE EFNDPRMRFF IGDVRDLERL NYALEGVDIC IHAAALKHVP IAEYNPLECI DATA SEQUENCE KTNIMGASNV INACLKNAIS QVIALSTDKA ANPINLYGAT KLCSDKLFVS DATA SEQUENCE ANNFKGSSQT QFSVVRYGNV VGSRGSVVPF FKKLVQNKAS EIPITDIRMT DATA SEQUENCE RFWITLDEGV SFVLKSLKRM HGGEIFVPKI PSMKMTDLAK ALAPNTPTKI DATA SEQUENCE IGIRPGEKLH EVMIPKDESH LALEFEDFFI IQPTISFQTP KDYTLTKLHE DATA SEQUENCE KGQKVAPDFE YSSHNNNQWL EPDDLLKLL 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 5 Q HA 0.000 nan 4.340 nan 0.000 0.214 5 Q C 0.000 175.983 176.000 -0.028 0.000 1.003 5 Q CA 0.000 55.790 55.803 -0.022 0.000 1.022 5 Q CB 0.000 28.730 28.738 -0.014 0.000 1.108 6 N N 1.541 120.218 118.700 -0.038 0.000 2.753 6 N HA -0.151 4.582 4.740 -0.011 0.000 0.252 6 N C 0.055 175.541 175.510 -0.041 0.000 1.071 6 N CA 0.929 53.954 53.050 -0.041 0.000 0.690 6 N CB -0.923 37.544 38.487 -0.034 0.000 0.906 6 N HN 0.687 nan 8.380 nan 0.000 0.552 7 M N -1.656 117.914 119.600 -0.049 0.000 3.709 7 M HA 0.325 4.798 4.480 -0.011 0.000 0.202 7 M C 0.588 176.859 176.300 -0.049 0.000 1.360 7 M CA 0.237 55.508 55.300 -0.049 0.000 1.600 7 M CB 0.191 32.756 32.600 -0.058 0.000 1.061 7 M HN 0.162 nan 8.290 nan 0.000 0.575 8 L N -0.687 120.510 121.223 -0.043 0.000 4.013 8 L HA 0.421 4.754 4.340 -0.011 0.000 0.387 8 L C -0.991 175.859 176.870 -0.034 0.000 1.204 8 L CA 0.184 55.000 54.840 -0.039 0.000 1.313 8 L CB 0.431 42.463 42.059 -0.046 0.000 1.538 8 L HN 0.290 nan 8.230 nan 0.000 0.625 9 D N 1.274 121.655 120.400 -0.031 0.000 2.382 9 D HA 0.261 4.894 4.640 -0.011 0.000 0.245 9 D C 0.443 176.731 176.300 -0.020 0.000 1.120 9 D CA 0.309 54.293 54.000 -0.026 0.000 0.890 9 D CB 0.657 41.443 40.800 -0.024 0.000 1.201 9 D HN 0.180 nan 8.370 nan 0.000 0.433 10 N N 0.383 119.074 118.700 -0.016 0.000 2.863 10 N HA -0.174 4.560 4.740 -0.011 0.000 0.245 10 N C -0.395 175.109 175.510 -0.010 0.000 1.001 10 N CA 0.742 53.786 53.050 -0.011 0.000 0.901 10 N CB -0.512 37.969 38.487 -0.010 0.000 1.124 10 N HN 0.522 nan 8.380 nan 0.000 0.582 11 Q N 0.514 120.306 119.800 -0.013 0.000 2.259 11 Q HA 0.363 4.697 4.340 -0.011 0.000 0.246 11 Q C 0.242 176.238 176.000 -0.006 0.000 0.920 11 Q CA 0.271 56.067 55.803 -0.012 0.000 0.895 11 Q CB 0.911 29.640 28.738 -0.015 0.000 1.220 11 Q HN 0.034 nan 8.270 nan 0.000 0.439 12 T N 2.653 117.204 114.554 -0.006 0.000 2.767 12 T HA 0.578 4.921 4.350 -0.011 0.000 0.284 12 T C 0.207 174.906 174.700 -0.002 0.000 0.973 12 T CA -0.334 61.765 62.100 -0.001 0.000 0.996 12 T CB 0.270 69.138 68.868 -0.000 0.000 0.927 12 T HN 0.294 nan 8.240 nan 0.000 0.456 13 I N 3.846 124.422 120.570 0.010 0.000 2.433 13 I HA 0.524 4.688 4.170 -0.011 0.000 0.292 13 I C -0.595 175.533 176.117 0.019 0.000 1.001 13 I CA -0.924 60.394 61.300 0.030 0.000 1.119 13 I CB 1.925 39.978 38.000 0.087 0.000 1.289 13 I HN 0.342 nan 8.210 nan 0.000 0.438 14 L N 7.365 128.589 121.223 0.001 0.000 2.341 14 L HA 0.679 5.013 4.340 -0.011 0.000 0.278 14 L C -1.234 175.637 176.870 0.002 0.000 1.005 14 L CA -0.607 54.221 54.840 -0.019 0.000 0.818 14 L CB 2.086 44.093 42.059 -0.087 0.000 1.259 14 L HN 0.618 nan 8.230 nan 0.000 0.418 15 I N 4.204 124.791 120.570 0.028 0.000 2.468 15 I HA 0.353 4.516 4.170 -0.011 0.000 0.285 15 I C -0.028 176.136 176.117 0.078 0.000 1.039 15 I CA -0.152 61.161 61.300 0.022 0.000 1.074 15 I CB 1.934 39.944 38.000 0.017 0.000 1.228 15 I HN 0.759 nan 8.210 nan 0.000 0.436 16 T N 2.824 117.431 114.554 0.089 0.000 2.919 16 T HA 0.454 4.797 4.350 -0.011 0.000 0.302 16 T C 0.999 175.755 174.700 0.093 0.000 1.031 16 T CA 0.298 62.508 62.100 0.183 0.000 1.127 16 T CB 1.204 70.224 68.868 0.253 0.000 0.952 16 T HN 1.441 nan 8.240 nan 0.000 0.540 17 G N 1.659 110.538 108.800 0.131 0.000 2.273 17 G HA2 -0.157 3.796 3.960 -0.011 0.000 0.280 17 G HA3 -0.157 3.796 3.960 -0.011 0.000 0.280 17 G C 0.931 175.885 174.900 0.091 0.000 1.047 17 G CA 0.156 45.303 45.100 0.078 0.000 0.869 17 G HN 1.463 nan 8.290 nan 0.000 0.502 18 G N -0.488 108.373 108.800 0.102 0.000 2.559 18 G HA2 0.145 4.099 3.960 -0.011 0.000 0.216 18 G HA3 0.145 4.099 3.960 -0.011 0.000 0.216 18 G C 1.581 176.535 174.900 0.090 0.000 1.126 18 G CA 1.842 46.997 45.100 0.091 0.000 0.778 18 G HN 1.382 nan 8.290 nan 0.000 0.543 19 T N -1.931 112.683 114.554 0.101 0.000 3.129 19 T HA 0.414 4.757 4.350 -0.011 0.000 0.251 19 T C 1.287 176.051 174.700 0.107 0.000 1.117 19 T CA 0.246 62.408 62.100 0.104 0.000 1.034 19 T CB 0.661 69.589 68.868 0.099 0.000 0.968 19 T HN 0.203 nan 8.240 nan 0.000 0.526 20 G N 0.737 109.606 108.800 0.116 0.000 2.525 20 G HA2 0.436 4.390 3.960 -0.011 0.000 0.287 20 G HA3 0.436 4.390 3.960 -0.011 0.000 0.287 20 G C 0.876 175.867 174.900 0.153 0.000 1.350 20 G CA -0.229 44.945 45.100 0.124 0.000 1.039 20 G HN 0.185 nan 8.290 nan 0.000 0.513 21 S N -0.791 115.007 115.700 0.162 0.000 2.354 21 S HA -0.184 4.280 4.470 -0.011 0.000 0.219 21 S C 1.918 176.649 174.600 0.218 0.000 1.035 21 S CA 1.821 60.128 58.200 0.178 0.000 1.037 21 S CB -0.538 62.770 63.200 0.180 0.000 0.956 21 S HN 0.475 nan 8.310 nan 0.000 0.428 22 F N 2.464 122.483 119.950 0.116 0.000 2.069 22 F HA -0.045 4.475 4.527 -0.011 0.000 0.298 22 F C 2.372 178.266 175.800 0.158 0.000 1.113 22 F CA 1.451 59.535 58.000 0.140 0.000 1.214 22 F CB -1.143 37.916 39.000 0.097 0.000 0.978 22 F HN 0.232 nan 8.300 nan 0.000 0.474 23 G N 0.502 109.472 108.800 0.283 0.000 2.631 23 G HA2 -0.365 3.589 3.960 -0.011 0.000 0.219 23 G HA3 -0.365 3.589 3.960 -0.011 0.000 0.219 23 G C 1.779 176.749 174.900 0.117 0.000 1.214 23 G CA 1.331 46.538 45.100 0.179 0.000 0.785 23 G HN 0.372 nan 8.290 nan 0.000 0.596 24 K N -0.621 119.859 120.400 0.134 0.000 2.063 24 K HA -0.130 4.184 4.320 -0.011 0.000 0.208 24 K C 2.622 179.350 176.600 0.214 0.000 1.048 24 K CA 1.248 57.656 56.287 0.200 0.000 0.928 24 K CB -0.535 32.115 32.500 0.250 0.000 0.713 24 K HN 0.405 nan 8.250 nan 0.000 0.442 25 C N 0.571 119.931 119.300 0.100 0.000 2.453 25 C HA -0.116 4.338 4.460 -0.011 0.000 0.277 25 C C 2.449 177.414 174.990 -0.042 0.000 1.262 25 C CA 0.424 59.459 59.018 0.028 0.000 1.718 25 C CB -1.055 26.679 27.740 -0.011 0.000 2.031 25 C HN 0.501 nan 8.230 nan 0.000 0.480 26 F N 1.237 120.984 119.950 -0.338 0.000 2.134 26 F HA -0.076 4.444 4.527 -0.011 0.000 0.299 26 F C 2.137 177.853 175.800 -0.141 0.000 1.097 26 F CA 2.241 60.013 58.000 -0.380 0.000 1.264 26 F CB -0.477 38.124 39.000 -0.665 0.000 1.001 26 F HN 0.110 nan 8.300 nan 0.000 0.479 27 V N 0.705 120.665 119.914 0.075 0.000 2.343 27 V HA -0.298 3.816 4.120 -0.011 0.000 0.247 27 V C 2.502 178.639 176.094 0.070 0.000 1.051 27 V CA 2.174 64.499 62.300 0.043 0.000 1.036 27 V CB -0.727 31.109 31.823 0.022 0.000 0.654 27 V HN 0.280 nan 8.190 nan 0.000 0.451 28 R N 1.271 121.878 120.500 0.179 0.000 2.073 28 R HA -0.198 4.135 4.340 -0.011 0.000 0.234 28 R C 2.168 178.446 176.300 -0.037 0.000 1.134 28 R CA 2.096 58.272 56.100 0.128 0.000 0.952 28 R CB -0.641 29.700 30.300 0.068 0.000 0.850 28 R HN 0.383 nan 8.270 nan 0.000 0.433 29 K N -0.657 119.668 120.400 -0.126 0.000 2.209 29 K HA -0.019 4.295 4.320 -0.011 0.000 0.204 29 K C 1.613 178.060 176.600 -0.254 0.000 1.048 29 K CA 1.378 57.548 56.287 -0.194 0.000 0.940 29 K CB -0.023 32.328 32.500 -0.248 0.000 0.729 29 K HN 0.139 nan 8.250 nan 0.000 0.451 30 V N 0.297 120.012 119.914 -0.332 0.000 2.599 30 V HA -0.061 4.052 4.120 -0.011 0.000 0.245 30 V C 2.008 178.012 176.094 -0.149 0.000 1.046 30 V CA 1.021 63.135 62.300 -0.310 0.000 1.065 30 V CB -0.216 31.349 31.823 -0.429 0.000 0.703 30 V HN 0.239 nan 8.190 nan 0.000 0.464 31 L N -0.165 121.008 121.223 -0.085 0.000 2.109 31 L HA -0.118 4.216 4.340 -0.011 0.000 0.207 31 L C 2.139 178.988 176.870 -0.034 0.000 1.086 31 L CA 1.312 56.137 54.840 -0.025 0.000 0.760 31 L CB -0.485 41.603 42.059 0.048 0.000 0.910 31 L HN 0.334 nan 8.230 nan 0.000 0.437 32 D N -1.075 119.294 120.400 -0.051 0.000 2.194 32 D HA -0.090 4.544 4.640 -0.011 0.000 0.204 32 D C 1.888 178.154 176.300 -0.057 0.000 0.964 32 D CA 1.669 55.639 54.000 -0.051 0.000 0.846 32 D CB 0.109 40.875 40.800 -0.057 0.000 0.962 32 D HN 0.345 nan 8.370 nan 0.000 0.490 33 T N -2.663 111.845 114.554 -0.076 0.000 3.091 33 T HA 0.203 4.546 4.350 -0.011 0.000 0.277 33 T C 0.570 175.226 174.700 -0.073 0.000 0.996 33 T CA -0.236 61.820 62.100 -0.072 0.000 0.897 33 T CB 0.169 68.988 68.868 -0.083 0.000 1.109 33 T HN 0.073 nan 8.240 nan 0.000 0.534 34 T N -0.932 113.578 114.554 -0.074 0.000 2.864 34 T HA 0.547 4.890 4.350 -0.011 0.000 0.299 34 T C -0.668 174.003 174.700 -0.048 0.000 1.166 34 T CA -0.777 61.284 62.100 -0.065 0.000 1.007 34 T CB 1.747 70.564 68.868 -0.084 0.000 1.219 34 T HN -0.109 nan 8.240 nan 0.000 0.506 35 N N 0.602 119.279 118.700 -0.038 0.000 2.558 35 N HA 0.439 5.172 4.740 -0.011 0.000 0.281 35 N C 0.212 175.708 175.510 -0.024 0.000 1.219 35 N CA -0.388 52.646 53.050 -0.027 0.000 0.942 35 N CB -0.299 38.176 38.487 -0.021 0.000 1.241 35 N HN 0.937 nan 8.380 nan 0.000 0.511 36 A N 0.525 123.327 122.820 -0.031 0.000 2.540 36 A HA 0.031 4.345 4.320 -0.011 0.000 0.239 36 A C 1.534 179.110 177.584 -0.013 0.000 1.061 36 A CA -0.049 51.974 52.037 -0.025 0.000 0.758 36 A CB 0.305 19.285 19.000 -0.032 0.000 0.991 36 A HN 0.541 nan 8.150 nan 0.000 0.502 37 K N 1.060 121.456 120.400 -0.007 0.000 2.057 37 K HA -0.067 4.246 4.320 -0.011 0.000 0.206 37 K C 0.662 177.265 176.600 0.005 0.000 1.050 37 K CA 1.746 58.033 56.287 0.000 0.000 0.935 37 K CB -0.040 32.462 32.500 0.003 0.000 0.715 37 K HN 0.703 nan 8.250 nan 0.000 0.439 38 K N 0.022 120.424 120.400 0.004 0.000 2.546 38 K HA 0.337 4.650 4.320 -0.011 0.000 0.264 38 K C -1.741 174.857 176.600 -0.003 0.000 0.937 38 K CA -0.653 55.638 56.287 0.005 0.000 0.833 38 K CB 1.481 33.993 32.500 0.019 0.000 1.378 38 K HN -0.016 nan 8.250 nan 0.000 0.432 39 I N 4.978 125.535 120.570 -0.022 0.000 2.447 39 I HA 0.379 4.543 4.170 -0.011 0.000 0.287 39 I C -0.608 175.456 176.117 -0.087 0.000 1.023 39 I CA -0.866 60.412 61.300 -0.037 0.000 1.083 39 I CB 1.719 39.691 38.000 -0.047 0.000 1.245 39 I HN 0.465 nan 8.210 nan 0.000 0.434 40 I N 6.487 127.026 120.570 -0.052 0.000 2.354 40 I HA 0.350 4.514 4.170 -0.011 0.000 0.292 40 I C -0.266 175.819 176.117 -0.053 0.000 0.989 40 I CA -0.883 60.391 61.300 -0.042 0.000 1.188 40 I CB 1.975 39.976 38.000 0.001 0.000 1.342 40 I HN 0.194 nan 8.210 nan 0.000 0.457 41 V N 7.020 126.851 119.914 -0.138 0.000 2.407 41 V HA 0.193 4.306 4.120 -0.011 0.000 0.278 41 V C -0.893 175.297 176.094 0.160 0.000 1.037 41 V CA -0.475 61.794 62.300 -0.053 0.000 0.900 41 V CB 1.283 32.980 31.823 -0.210 0.000 0.983 41 V HN 0.483 nan 8.190 nan 0.000 0.459 42 Y N 5.378 125.713 120.300 0.058 0.000 2.345 42 Y HA 0.656 5.199 4.550 -0.011 0.000 0.331 42 Y C 0.159 176.121 175.900 0.103 0.000 0.959 42 Y CA -0.093 58.066 58.100 0.098 0.000 1.204 42 Y CB 1.371 39.851 38.460 0.035 0.000 1.135 42 Y HN 0.783 nan 8.280 nan 0.000 0.477 43 S N 3.947 119.543 115.700 -0.174 0.000 2.636 43 S HA 0.503 4.966 4.470 -0.011 0.000 0.268 43 S C -0.192 174.328 174.600 -0.134 0.000 1.159 43 S CA -1.133 57.014 58.200 -0.088 0.000 0.815 43 S CB 1.847 65.069 63.200 0.037 0.000 1.130 43 S HN 0.686 nan 8.310 nan 0.000 0.471 44 R N 0.131 120.593 120.500 -0.064 0.000 2.090 44 R HA 0.225 4.558 4.340 -0.011 0.000 0.219 44 R C -0.196 176.089 176.300 -0.025 0.000 1.100 44 R CA 0.644 56.714 56.100 -0.050 0.000 0.991 44 R CB -0.404 29.885 30.300 -0.019 0.000 0.893 44 R HN 0.683 nan 8.270 nan 0.000 0.443 45 D N 1.920 122.315 120.400 -0.007 0.000 2.358 45 D HA -0.061 4.572 4.640 -0.011 0.000 0.258 45 D C 0.878 177.170 176.300 -0.013 0.000 1.223 45 D CA 0.034 54.031 54.000 -0.005 0.000 0.886 45 D CB 0.910 41.712 40.800 0.005 0.000 1.120 45 D HN 0.310 nan 8.370 nan 0.000 0.482 46 E N 3.424 123.611 120.200 -0.023 0.000 2.150 46 E HA -0.192 4.151 4.350 -0.011 0.000 0.193 46 E C 1.760 178.333 176.600 -0.047 0.000 0.985 46 E CA 0.237 56.614 56.400 -0.039 0.000 0.814 46 E CB -0.160 29.517 29.700 -0.038 0.000 0.752 46 E HN 0.422 nan 8.360 nan 0.000 0.466 47 L N 1.785 122.990 121.223 -0.030 0.000 1.976 47 L HA -0.145 4.188 4.340 -0.011 0.000 0.209 47 L C 2.121 178.974 176.870 -0.028 0.000 1.071 47 L CA 2.026 56.850 54.840 -0.027 0.000 0.746 47 L CB -0.457 41.594 42.059 -0.012 0.000 0.890 47 L HN -0.056 nan 8.230 nan 0.000 0.432 48 K N -0.925 119.469 120.400 -0.010 0.000 2.209 48 K HA -0.169 4.144 4.320 -0.011 0.000 0.204 48 K C 2.055 178.644 176.600 -0.018 0.000 1.048 48 K CA 1.432 57.723 56.287 0.006 0.000 0.940 48 K CB -0.128 32.391 32.500 0.032 0.000 0.729 48 K HN 0.573 nan 8.250 nan 0.000 0.451 49 Q N 0.077 119.845 119.800 -0.054 0.000 2.096 49 Q HA -0.090 4.243 4.340 -0.011 0.000 0.197 49 Q C 2.333 178.117 176.000 -0.361 0.000 0.964 49 Q CA 1.630 57.341 55.803 -0.153 0.000 0.838 49 Q CB 0.032 28.717 28.738 -0.089 0.000 0.906 49 Q HN 0.360 nan 8.270 nan 0.000 0.444 50 S N 0.846 116.408 115.700 -0.231 0.000 2.383 50 S HA -0.148 4.316 4.470 -0.011 0.000 0.227 50 S C 1.673 176.172 174.600 -0.169 0.000 1.026 50 S CA 1.032 59.097 58.200 -0.225 0.000 0.981 50 S CB -0.192 62.929 63.200 -0.131 0.000 0.818 50 S HN 0.321 nan 8.310 nan 0.000 0.472 51 E N 0.812 120.955 120.200 -0.096 0.000 2.107 51 E HA -0.010 4.334 4.350 -0.011 0.000 0.191 51 E C 2.064 178.674 176.600 0.016 0.000 0.982 51 E CA 1.106 57.490 56.400 -0.027 0.000 0.809 51 E CB -0.259 29.445 29.700 0.006 0.000 0.756 51 E HN 0.629 nan 8.360 nan 0.000 0.459 52 M N 0.733 120.333 119.600 -0.001 0.000 2.229 52 M HA -0.085 4.389 4.480 -0.011 0.000 0.264 52 M C 2.162 178.533 176.300 0.118 0.000 1.063 52 M CA 1.441 56.812 55.300 0.118 0.000 1.114 52 M CB 0.059 32.720 32.600 0.100 0.000 1.387 52 M HN 0.097 nan 8.290 nan 0.000 0.420 53 A N 0.437 123.114 122.820 -0.238 0.000 1.969 53 A HA -0.112 4.202 4.320 -0.011 0.000 0.218 53 A C 1.993 179.600 177.584 0.038 0.000 1.169 53 A CA 1.568 53.465 52.037 -0.234 0.000 0.635 53 A CB -0.558 18.050 19.000 -0.654 0.000 0.810 53 A HN 0.645 nan 8.150 nan 0.000 0.445 54 M N -1.423 118.190 119.600 0.022 0.000 2.236 54 M HA -0.042 4.432 4.480 -0.011 0.000 0.266 54 M C 2.088 178.454 176.300 0.109 0.000 1.070 54 M CA 1.437 56.767 55.300 0.051 0.000 1.137 54 M CB -0.285 32.323 32.600 0.014 0.000 1.378 54 M HN 0.561 nan 8.290 nan 0.000 0.426 55 E N 0.261 120.566 120.200 0.175 0.000 2.204 55 E HA -0.170 4.174 4.350 -0.011 0.000 0.195 55 E C 1.285 177.965 176.600 0.133 0.000 0.990 55 E CA 1.278 57.784 56.400 0.176 0.000 0.821 55 E CB 0.234 30.106 29.700 0.287 0.000 0.750 55 E HN 0.404 nan 8.360 nan 0.000 0.477 56 F N -0.091 119.903 119.950 0.073 0.000 2.490 56 F HA 0.186 4.706 4.527 -0.011 0.000 0.280 56 F C 1.108 176.952 175.800 0.073 0.000 1.030 56 F CA 0.418 58.469 58.000 0.086 0.000 1.367 56 F CB -0.346 38.740 39.000 0.144 0.000 1.131 56 F HN -0.097 nan 8.300 nan 0.000 0.632 57 N N 1.434 120.301 118.700 0.280 0.000 2.710 57 N HA -0.238 4.496 4.740 -0.011 0.000 0.249 57 N C -0.816 174.789 175.510 0.158 0.000 1.059 57 N CA 0.635 53.786 53.050 0.167 0.000 0.720 57 N CB -1.204 37.340 38.487 0.095 0.000 0.983 57 N HN 0.245 nan 8.380 nan 0.000 0.544 58 D N -1.056 119.472 120.400 0.214 0.000 2.193 58 D HA 0.307 4.941 4.640 -0.011 0.000 0.244 58 D C -1.552 174.825 176.300 0.129 0.000 1.064 58 D CA -1.967 52.128 54.000 0.158 0.000 0.845 58 D CB 1.442 42.354 40.800 0.187 0.000 1.148 58 D HN 0.051 nan 8.370 nan 0.000 0.464 59 P HA 0.036 nan 4.420 nan 0.000 0.222 59 P C 0.795 178.132 177.300 0.061 0.000 1.147 59 P CA 0.723 63.865 63.100 0.071 0.000 0.790 59 P CB 0.324 32.055 31.700 0.051 0.000 0.780 60 R N -1.786 118.747 120.500 0.055 0.000 2.310 60 R HA 0.173 4.506 4.340 -0.011 0.000 0.202 60 R C 0.395 176.703 176.300 0.012 0.000 0.933 60 R CA 0.131 56.251 56.100 0.033 0.000 1.054 60 R CB -0.118 30.197 30.300 0.025 0.000 0.985 60 R HN 0.208 nan 8.270 nan 0.000 0.489 61 M N 0.750 120.363 119.600 0.022 0.000 2.318 61 M HA 0.316 4.789 4.480 -0.011 0.000 0.347 61 M C -0.048 176.212 176.300 -0.067 0.000 1.175 61 M CA -0.229 55.022 55.300 -0.082 0.000 1.075 61 M CB 1.471 34.056 32.600 -0.025 0.000 1.614 61 M HN -0.184 nan 8.290 nan 0.000 0.456 62 R N 2.160 122.523 120.500 -0.230 0.000 2.673 62 R HA 0.627 4.961 4.340 -0.011 0.000 0.281 62 R C -1.689 174.467 176.300 -0.241 0.000 0.991 62 R CA -0.475 55.598 56.100 -0.045 0.000 0.896 62 R CB 1.735 32.107 30.300 0.120 0.000 1.201 62 R HN 0.502 nan 8.270 nan 0.000 0.457 63 F N 2.188 122.186 119.950 0.080 0.000 2.507 63 F HA 0.493 5.013 4.527 -0.011 0.000 0.328 63 F C -0.359 175.475 175.800 0.057 0.000 1.136 63 F CA -0.636 57.418 58.000 0.090 0.000 0.930 63 F CB 1.317 40.318 39.000 0.003 0.000 1.166 63 F HN 0.262 nan 8.300 nan 0.000 0.436 64 F N 4.295 124.327 119.950 0.136 0.000 2.426 64 F HA 0.465 4.986 4.527 -0.011 0.000 0.348 64 F C -0.062 175.693 175.800 -0.075 0.000 1.124 64 F CA -0.963 57.078 58.000 0.068 0.000 1.008 64 F CB 1.067 40.156 39.000 0.149 0.000 1.139 64 F HN 0.162 nan 8.300 nan 0.000 0.452 65 I N 3.225 123.827 120.570 0.053 0.000 2.471 65 I HA 0.505 4.668 4.170 -0.011 0.000 0.286 65 I C 0.550 176.584 176.117 -0.138 0.000 1.079 65 I CA 0.168 61.436 61.300 -0.053 0.000 1.398 65 I CB 0.331 38.311 38.000 -0.032 0.000 1.403 65 I HN 0.679 nan 8.210 nan 0.000 0.530 66 G N 5.643 114.237 108.800 -0.344 0.000 2.519 66 G HA2 0.221 4.174 3.960 -0.011 0.000 0.292 66 G HA3 0.221 4.174 3.960 -0.011 0.000 0.292 66 G C -2.014 172.691 174.900 -0.326 0.000 1.507 66 G CA -0.552 44.316 45.100 -0.387 0.000 0.806 66 G HN 0.444 nan 8.290 nan 0.000 0.523 67 D N 0.188 120.595 120.400 0.011 0.000 2.256 67 D HA 0.365 4.999 4.640 -0.011 0.000 0.246 67 D C 1.748 178.234 176.300 0.311 0.000 1.042 67 D CA -0.296 53.780 54.000 0.127 0.000 0.841 67 D CB 2.230 43.084 40.800 0.090 0.000 1.223 67 D HN 0.503 nan 8.370 nan 0.000 0.470 68 V N 2.495 122.604 119.914 0.325 0.000 3.141 68 V HA -0.023 4.090 4.120 -0.011 0.000 0.265 68 V C 1.764 177.946 176.094 0.147 0.000 1.126 68 V CA 0.902 63.369 62.300 0.278 0.000 1.141 68 V CB -0.634 31.357 31.823 0.281 0.000 0.743 68 V HN 0.424 nan 8.190 nan 0.000 0.492 69 R N 0.677 121.252 120.500 0.126 0.000 2.307 69 R HA 0.098 4.431 4.340 -0.011 0.000 0.199 69 R C 0.588 176.928 176.300 0.066 0.000 1.000 69 R CA 0.648 56.792 56.100 0.075 0.000 1.023 69 R CB -0.100 30.238 30.300 0.064 0.000 0.908 69 R HN 0.470 nan 8.270 nan 0.000 0.473 70 D N 0.947 121.408 120.400 0.100 0.000 2.467 70 D HA 0.005 4.638 4.640 -0.011 0.000 0.220 70 D C 0.740 177.086 176.300 0.077 0.000 1.103 70 D CA -0.255 53.801 54.000 0.094 0.000 0.886 70 D CB 1.192 42.071 40.800 0.131 0.000 1.025 70 D HN -0.080 nan 8.370 nan 0.000 0.514 71 L N 4.287 125.525 121.223 0.025 0.000 2.042 71 L HA -0.116 4.217 4.340 -0.011 0.000 0.210 71 L C 1.836 178.695 176.870 -0.017 0.000 1.076 71 L CA 1.844 56.674 54.840 -0.017 0.000 0.749 71 L CB -0.208 41.824 42.059 -0.044 0.000 0.893 71 L HN 0.403 nan 8.230 nan 0.000 0.432 72 E N -0.825 119.383 120.200 0.012 0.000 2.077 72 E HA -0.273 4.071 4.350 -0.011 0.000 0.193 72 E C 2.288 178.943 176.600 0.091 0.000 0.989 72 E CA 1.051 57.459 56.400 0.013 0.000 0.800 72 E CB -0.089 29.649 29.700 0.062 0.000 0.746 72 E HN 0.291 nan 8.360 nan 0.000 0.452 73 R N 1.252 121.853 120.500 0.169 0.000 2.073 73 R HA -0.081 4.252 4.340 -0.011 0.000 0.234 73 R C 2.274 178.716 176.300 0.236 0.000 1.134 73 R CA 1.095 57.363 56.100 0.281 0.000 0.952 73 R CB -0.734 29.751 30.300 0.309 0.000 0.850 73 R HN 0.136 nan 8.270 nan 0.000 0.433 74 L N 0.198 121.473 121.223 0.087 0.000 2.083 74 L HA -0.175 4.159 4.340 -0.011 0.000 0.209 74 L C 2.016 178.805 176.870 -0.134 0.000 1.083 74 L CA 1.871 56.621 54.840 -0.150 0.000 0.752 74 L CB -0.519 41.416 42.059 -0.207 0.000 0.899 74 L HN 0.385 nan 8.230 nan 0.000 0.433 75 N N -1.174 117.458 118.700 -0.113 0.000 2.104 75 N HA -0.243 4.490 4.740 -0.011 0.000 0.190 75 N C 1.822 177.233 175.510 -0.165 0.000 1.024 75 N CA 1.431 54.370 53.050 -0.184 0.000 0.853 75 N CB -0.149 38.169 38.487 -0.283 0.000 1.008 75 N HN 0.322 nan 8.380 nan 0.000 0.424 76 Y N 0.494 120.794 120.300 0.000 0.000 2.286 76 Y HA 0.007 4.551 4.550 -0.011 0.000 0.293 76 Y C 2.460 178.341 175.900 -0.032 0.000 1.124 76 Y CA 0.486 58.606 58.100 0.034 0.000 1.178 76 Y CB 0.030 38.559 38.460 0.114 0.000 1.010 76 Y HN 0.096 nan 8.280 nan 0.000 0.536 77 A N -0.145 122.687 122.820 0.020 0.000 1.930 77 A HA -0.123 4.191 4.320 -0.011 0.000 0.217 77 A C 1.902 179.257 177.584 -0.381 0.000 1.175 77 A CA 1.242 53.032 52.037 -0.410 0.000 0.627 77 A CB -0.819 17.973 19.000 -0.346 0.000 0.815 77 A HN 0.483 nan 8.150 nan 0.000 0.443 78 L N -0.062 121.024 121.223 -0.228 0.000 2.591 78 L HA 0.064 4.398 4.340 -0.011 0.000 0.228 78 L C 0.804 177.615 176.870 -0.098 0.000 1.133 78 L CA -0.252 54.483 54.840 -0.176 0.000 0.880 78 L CB 0.001 41.962 42.059 -0.163 0.000 1.033 78 L HN 0.281 nan 8.230 nan 0.000 0.450 79 E N 1.148 121.316 120.200 -0.053 0.000 2.493 79 E HA 0.020 4.364 4.350 -0.011 0.000 0.255 79 E C 1.098 177.698 176.600 0.000 0.000 0.999 79 E CA 0.924 57.324 56.400 0.001 0.000 0.934 79 E CB 0.637 30.384 29.700 0.079 0.000 0.940 79 E HN 0.360 nan 8.360 nan 0.000 0.473 80 G N 3.156 111.955 108.800 -0.002 0.000 2.179 80 G HA2 -0.264 3.689 3.960 -0.011 0.000 0.260 80 G HA3 -0.264 3.689 3.960 -0.011 0.000 0.260 80 G C 0.270 175.162 174.900 -0.015 0.000 0.977 80 G CA 0.262 45.362 45.100 0.001 0.000 0.641 80 G HN 0.486 nan 8.290 nan 0.000 0.533 81 V N 1.226 121.118 119.914 -0.036 0.000 2.649 81 V HA 0.353 4.467 4.120 -0.011 0.000 0.292 81 V C 0.997 177.066 176.094 -0.042 0.000 1.055 81 V CA 0.351 62.625 62.300 -0.044 0.000 1.023 81 V CB 1.597 33.377 31.823 -0.071 0.000 0.992 81 V HN 0.268 nan 8.190 nan 0.000 0.480 82 D N 2.760 123.138 120.400 -0.036 0.000 2.379 82 D HA 0.268 4.902 4.640 -0.011 0.000 0.218 82 D C 0.236 176.505 176.300 -0.052 0.000 1.006 82 D CA 0.917 54.892 54.000 -0.042 0.000 0.893 82 D CB 1.138 41.919 40.800 -0.031 0.000 1.019 82 D HN 0.375 nan 8.370 nan 0.000 0.503 83 I N 0.635 121.182 120.570 -0.039 0.000 2.569 83 I HA 0.220 4.383 4.170 -0.011 0.000 0.290 83 I C -0.987 175.114 176.117 -0.028 0.000 1.088 83 I CA -0.730 60.549 61.300 -0.036 0.000 1.047 83 I CB 3.158 41.155 38.000 -0.005 0.000 1.237 83 I HN -0.085 nan 8.210 nan 0.000 0.421 84 C N 7.891 127.165 119.300 -0.043 0.000 2.369 84 C HA 0.640 5.094 4.460 -0.011 0.000 0.322 84 C C -0.649 174.313 174.990 -0.045 0.000 1.258 84 C CA -0.399 58.597 59.018 -0.036 0.000 1.487 84 C CB 0.301 28.020 27.740 -0.034 0.000 2.165 84 C HN 0.556 nan 8.230 nan 0.000 0.483 85 I N 5.718 126.248 120.570 -0.067 0.000 2.339 85 I HA 0.270 4.434 4.170 -0.011 0.000 0.290 85 I C -0.085 175.979 176.117 -0.090 0.000 0.994 85 I CA -0.084 61.126 61.300 -0.150 0.000 1.191 85 I CB 0.990 38.773 38.000 -0.362 0.000 1.343 85 I HN 0.779 nan 8.210 nan 0.000 0.458 86 H N 6.093 125.031 119.070 -0.221 0.000 2.685 86 H HA 0.619 5.168 4.556 -0.011 0.000 0.286 86 H C 0.150 175.353 175.328 -0.208 0.000 1.102 86 H CA -0.291 55.652 56.048 -0.175 0.000 1.254 86 H CB 1.123 30.773 29.762 -0.187 0.000 1.397 86 H HN 0.670 nan 8.280 nan 0.000 0.473 87 A N 3.969 126.519 122.820 -0.450 0.000 2.469 87 A HA 0.539 4.852 4.320 -0.011 0.000 0.245 87 A C 0.944 178.326 177.584 -0.336 0.000 1.221 87 A CA 0.251 52.043 52.037 -0.409 0.000 0.946 87 A CB -0.025 18.850 19.000 -0.209 0.000 1.049 87 A HN 0.736 nan 8.150 nan 0.000 0.529 88 A N 0.457 123.041 122.820 -0.394 0.000 2.477 88 A HA 0.639 4.952 4.320 -0.011 0.000 0.246 88 A C 0.426 177.925 177.584 -0.142 0.000 1.078 88 A CA 0.730 52.673 52.037 -0.156 0.000 0.770 88 A CB -0.155 18.853 19.000 0.014 0.000 1.011 88 A HN 1.911 nan 8.150 nan 0.000 0.494 89 A N 1.614 124.422 122.820 -0.020 0.000 2.549 89 A HA 0.572 4.886 4.320 -0.011 0.000 0.291 89 A C -1.413 176.207 177.584 0.060 0.000 1.034 89 A CA -0.597 51.465 52.037 0.042 0.000 0.655 89 A CB 0.353 19.384 19.000 0.052 0.000 1.299 89 A HN 0.904 nan 8.150 nan 0.000 0.427 90 L N 1.561 122.843 121.223 0.098 0.000 2.301 90 L HA 0.432 4.766 4.340 -0.011 0.000 0.278 90 L C 1.115 177.999 176.870 0.024 0.000 1.022 90 L CA -0.321 54.557 54.840 0.063 0.000 0.854 90 L CB 1.416 43.525 42.059 0.083 0.000 1.226 90 L HN 0.995 nan 8.230 nan 0.000 0.429 91 K N 0.548 120.847 120.400 -0.169 0.000 2.355 91 K HA 0.035 4.349 4.320 -0.011 0.000 0.198 91 K C 0.619 176.777 176.600 -0.738 0.000 1.039 91 K CA -0.245 55.591 56.287 -0.751 0.000 1.075 91 K CB 0.202 32.418 32.500 -0.472 0.000 0.870 91 K HN 0.426 nan 8.250 nan 0.000 0.540 92 H N 1.758 120.615 119.070 -0.355 0.000 3.289 92 H HA 0.057 4.607 4.556 -0.010 0.000 0.248 92 H C 1.038 176.251 175.328 -0.191 0.000 1.175 92 H CA -0.283 55.628 56.048 -0.229 0.000 1.496 92 H CB 0.300 29.997 29.762 -0.109 0.000 1.571 92 H HN -0.053 nan 8.280 nan 0.000 0.495 93 V N 7.299 127.027 119.914 -0.310 0.000 2.231 93 V HA -0.259 3.854 4.120 -0.011 0.000 0.250 93 V C -0.499 175.623 176.094 0.046 0.000 1.058 93 V CA 2.257 64.495 62.300 -0.104 0.000 1.022 93 V CB -1.080 30.685 31.823 -0.096 0.000 0.640 93 V HN 0.807 nan 8.190 nan 0.000 0.445 94 P HA -0.099 nan 4.420 nan 0.000 0.221 94 P C 1.780 179.298 177.300 0.364 0.000 1.150 94 P CA 1.522 64.751 63.100 0.216 0.000 0.800 94 P CB -0.010 31.817 31.700 0.212 0.000 0.787 95 I N -0.363 120.497 120.570 0.484 0.000 2.617 95 I HA -0.100 4.063 4.170 -0.011 0.000 0.256 95 I C 2.402 178.632 176.117 0.187 0.000 1.167 95 I CA 0.842 62.279 61.300 0.229 0.000 1.469 95 I CB -0.415 37.547 38.000 -0.064 0.000 1.098 95 I HN -0.102 nan 8.210 nan 0.000 0.436 96 A N 0.267 123.188 122.820 0.168 0.000 2.014 96 A HA -0.134 4.179 4.320 -0.011 0.000 0.218 96 A C 2.124 179.765 177.584 0.096 0.000 1.163 96 A CA 1.128 53.241 52.037 0.126 0.000 0.652 96 A CB -0.247 18.839 19.000 0.143 0.000 0.808 96 A HN 0.288 nan 8.150 nan 0.000 0.449 97 E N -1.083 119.163 120.200 0.077 0.000 2.152 97 E HA -0.131 4.212 4.350 -0.011 0.000 0.192 97 E C 1.245 177.778 176.600 -0.112 0.000 0.983 97 E CA 1.072 57.446 56.400 -0.042 0.000 0.818 97 E CB -0.264 29.363 29.700 -0.121 0.000 0.758 97 E HN 0.835 nan 8.360 nan 0.000 0.467 98 Y N 0.381 120.701 120.300 0.032 0.000 2.503 98 Y HA 0.137 4.681 4.550 -0.011 0.000 0.278 98 Y C 0.902 176.811 175.900 0.015 0.000 1.111 98 Y CA 0.431 58.543 58.100 0.019 0.000 1.270 98 Y CB 0.560 39.027 38.460 0.012 0.000 1.063 98 Y HN -0.074 nan 8.280 nan 0.000 0.548 99 N N 1.032 119.827 118.700 0.158 0.000 2.757 99 N HA 0.133 4.866 4.740 -0.011 0.000 0.296 99 N C -2.347 173.206 175.510 0.072 0.000 1.874 99 N CA -0.833 52.275 53.050 0.098 0.000 0.885 99 N CB 0.821 39.356 38.487 0.081 0.000 1.242 99 N HN 0.162 nan 8.380 nan 0.000 0.488 100 P HA -0.158 nan 4.420 nan 0.000 0.215 100 P C 1.670 178.993 177.300 0.040 0.000 1.157 100 P CA 0.573 63.698 63.100 0.042 0.000 0.868 100 P CB 0.602 32.314 31.700 0.021 0.000 0.788 101 L N 0.088 121.331 121.223 0.033 0.000 2.191 101 L HA -0.110 4.224 4.340 -0.011 0.000 0.212 101 L C 2.336 179.227 176.870 0.035 0.000 1.103 101 L CA 1.872 56.729 54.840 0.028 0.000 0.769 101 L CB -1.295 40.777 42.059 0.022 0.000 0.908 101 L HN -0.172 nan 8.230 nan 0.000 0.438 102 E N -1.161 119.064 120.200 0.042 0.000 2.028 102 E HA -0.247 4.096 4.350 -0.011 0.000 0.191 102 E C 2.363 178.997 176.600 0.057 0.000 0.988 102 E CA 1.515 57.942 56.400 0.046 0.000 0.799 102 E CB -1.070 28.657 29.700 0.045 0.000 0.755 102 E HN 0.597 nan 8.360 nan 0.000 0.447 103 C N 0.661 120.003 119.300 0.069 0.000 2.425 103 C HA -0.092 4.362 4.460 -0.011 0.000 0.277 103 C C 2.794 177.830 174.990 0.078 0.000 1.280 103 C CA 0.354 59.428 59.018 0.092 0.000 1.744 103 C CB -1.145 26.664 27.740 0.116 0.000 1.989 103 C HN 0.328 nan 8.230 nan 0.000 0.491 104 I N 0.480 121.082 120.570 0.053 0.000 2.252 104 I HA -0.181 3.982 4.170 -0.011 0.000 0.245 104 I C 2.586 178.721 176.117 0.031 0.000 1.102 104 I CA 1.619 62.939 61.300 0.034 0.000 1.385 104 I CB -0.348 37.663 38.000 0.019 0.000 1.064 104 I HN 0.341 nan 8.210 nan 0.000 0.414 105 K N -0.146 120.275 120.400 0.034 0.000 2.097 105 K HA -0.104 4.209 4.320 -0.011 0.000 0.205 105 K C 2.076 178.705 176.600 0.049 0.000 1.050 105 K CA 1.732 58.038 56.287 0.032 0.000 0.938 105 K CB -0.234 32.284 32.500 0.031 0.000 0.718 105 K HN 0.284 nan 8.250 nan 0.000 0.442 106 T N 1.202 115.796 114.554 0.067 0.000 2.732 106 T HA -0.043 4.300 4.350 -0.011 0.000 0.261 106 T C 1.514 176.286 174.700 0.119 0.000 1.040 106 T CA 1.248 63.404 62.100 0.094 0.000 1.145 106 T CB -0.152 68.774 68.868 0.095 0.000 0.866 106 T HN 0.165 nan 8.240 nan 0.000 0.427 107 N N 0.880 119.646 118.700 0.111 0.000 2.207 107 N HA 0.163 4.896 4.740 -0.011 0.000 0.182 107 N C 1.859 177.426 175.510 0.094 0.000 1.020 107 N CA 0.763 53.890 53.050 0.128 0.000 0.858 107 N CB -0.207 38.344 38.487 0.107 0.000 0.991 107 N HN 0.368 nan 8.380 nan 0.000 0.427 108 I N 0.181 120.775 120.570 0.039 0.000 2.364 108 I HA -0.056 4.107 4.170 -0.011 0.000 0.241 108 I C 1.807 177.897 176.117 -0.045 0.000 1.082 108 I CA 0.669 61.961 61.300 -0.012 0.000 1.401 108 I CB -0.141 37.844 38.000 -0.025 0.000 1.126 108 I HN -0.035 nan 8.210 nan 0.000 0.429 109 M N 0.945 120.529 119.600 -0.027 0.000 2.159 109 M HA -0.058 4.415 4.480 -0.011 0.000 0.263 109 M C 2.382 178.654 176.300 -0.046 0.000 1.063 109 M CA 1.624 56.897 55.300 -0.046 0.000 1.110 109 M CB -1.960 30.626 32.600 -0.022 0.000 1.374 109 M HN 0.338 nan 8.290 nan 0.000 0.411 110 G N 0.139 108.945 108.800 0.010 0.000 2.446 110 G HA2 -0.126 3.827 3.960 -0.011 0.000 0.217 110 G HA3 -0.126 3.827 3.960 -0.011 0.000 0.217 110 G C 1.688 176.556 174.900 -0.054 0.000 1.168 110 G CA 1.394 46.521 45.100 0.045 0.000 0.771 110 G HN 0.546 nan 8.290 nan 0.000 0.551 111 A N 0.439 123.211 122.820 -0.080 0.000 1.902 111 A HA -0.028 4.285 4.320 -0.011 0.000 0.217 111 A C 2.643 179.926 177.584 -0.501 0.000 1.181 111 A CA 2.361 54.227 52.037 -0.286 0.000 0.623 111 A CB -0.860 18.015 19.000 -0.208 0.000 0.818 111 A HN 0.444 nan 8.150 nan 0.000 0.443 112 S N 0.229 115.716 115.700 -0.354 0.000 2.348 112 S HA -0.208 4.255 4.470 -0.011 0.000 0.221 112 S C 1.994 176.425 174.600 -0.281 0.000 1.033 112 S CA 1.693 59.688 58.200 -0.341 0.000 1.010 112 S CB -0.595 62.467 63.200 -0.230 0.000 0.891 112 S HN 0.668 nan 8.310 nan 0.000 0.442 113 N N 1.078 119.662 118.700 -0.193 0.000 2.104 113 N HA -0.076 4.658 4.740 -0.011 0.000 0.190 113 N C 1.821 177.231 175.510 -0.166 0.000 1.024 113 N CA 1.353 54.312 53.050 -0.150 0.000 0.853 113 N CB -0.952 37.483 38.487 -0.087 0.000 1.008 113 N HN 0.289 nan 8.380 nan 0.000 0.424 114 V N 1.790 121.592 119.914 -0.186 0.000 2.343 114 V HA -0.151 3.962 4.120 -0.011 0.000 0.247 114 V C 2.285 178.316 176.094 -0.105 0.000 1.051 114 V CA 1.100 63.305 62.300 -0.159 0.000 1.036 114 V CB -0.332 31.369 31.823 -0.203 0.000 0.654 114 V HN 0.219 nan 8.190 nan 0.000 0.451 115 I N 0.251 120.693 120.570 -0.213 0.000 2.179 115 I HA -0.233 3.930 4.170 -0.011 0.000 0.242 115 I C 2.563 178.583 176.117 -0.161 0.000 1.088 115 I CA 1.638 62.807 61.300 -0.218 0.000 1.357 115 I CB -0.560 37.074 38.000 -0.610 0.000 1.051 115 I HN 0.396 nan 8.210 nan 0.000 0.409 116 N N 1.685 120.253 118.700 -0.220 0.000 2.043 116 N HA -0.213 4.520 4.740 -0.011 0.000 0.193 116 N C 1.895 177.320 175.510 -0.143 0.000 1.037 116 N CA 2.221 55.150 53.050 -0.202 0.000 0.851 116 N CB -0.121 38.251 38.487 -0.192 0.000 1.027 116 N HN 0.341 nan 8.380 nan 0.000 0.422 117 A N 0.451 123.194 122.820 -0.128 0.000 1.940 117 A HA -0.142 4.171 4.320 -0.011 0.000 0.219 117 A C 2.882 180.418 177.584 -0.079 0.000 1.176 117 A CA 1.553 53.520 52.037 -0.117 0.000 0.631 117 A CB -1.079 17.835 19.000 -0.143 0.000 0.814 117 A HN 0.594 nan 8.150 nan 0.000 0.446 118 C N -0.959 118.323 119.300 -0.029 0.000 2.435 118 C HA 0.008 4.461 4.460 -0.011 0.000 0.279 118 C C 2.620 177.627 174.990 0.029 0.000 1.321 118 C CA 0.880 59.907 59.018 0.015 0.000 1.752 118 C CB -1.452 26.359 27.740 0.119 0.000 1.959 118 C HN 0.625 nan 8.230 nan 0.000 0.500 119 L N 0.857 122.108 121.223 0.047 0.000 2.044 119 L HA -0.138 4.196 4.340 -0.011 0.000 0.205 119 L C 2.657 179.532 176.870 0.010 0.000 1.075 119 L CA 1.612 56.478 54.840 0.043 0.000 0.747 119 L CB -0.708 41.293 42.059 -0.097 0.000 0.903 119 L HN 0.334 nan 8.230 nan 0.000 0.435 120 K N 0.268 120.640 120.400 -0.046 0.000 2.113 120 K HA -0.191 4.122 4.320 -0.011 0.000 0.208 120 K C 1.484 178.068 176.600 -0.026 0.000 1.047 120 K CA 1.659 57.921 56.287 -0.042 0.000 0.928 120 K CB 0.010 32.460 32.500 -0.083 0.000 0.716 120 K HN 0.300 nan 8.250 nan 0.000 0.446 121 N N 0.143 118.822 118.700 -0.034 0.000 2.336 121 N HA 0.057 4.791 4.740 -0.011 0.000 0.189 121 N C -0.355 175.144 175.510 -0.018 0.000 1.113 121 N CA 0.809 53.841 53.050 -0.030 0.000 0.858 121 N CB 0.861 39.319 38.487 -0.048 0.000 0.970 121 N HN 0.320 nan 8.380 nan 0.000 0.471 122 A N 0.696 123.513 122.820 -0.004 0.000 2.610 122 A HA -0.219 4.094 4.320 -0.011 0.000 0.299 122 A C 0.308 177.871 177.584 -0.035 0.000 1.487 122 A CA 0.188 52.223 52.037 -0.003 0.000 0.743 122 A CB -2.364 16.639 19.000 0.004 0.000 1.070 122 A HN 0.194 nan 8.150 nan 0.000 0.439 123 I N 0.011 120.548 120.570 -0.056 0.000 2.938 123 I HA 0.175 4.338 4.170 -0.011 0.000 0.285 123 I C 1.749 177.795 176.117 -0.119 0.000 1.182 123 I CA 1.308 62.557 61.300 -0.085 0.000 1.388 123 I CB 1.069 39.009 38.000 -0.100 0.000 1.390 123 I HN 0.391 nan 8.210 nan 0.000 0.600 124 S N 1.500 117.130 115.700 -0.117 0.000 2.412 124 S HA 0.153 4.617 4.470 -0.011 0.000 0.223 124 S C 0.111 174.600 174.600 -0.186 0.000 1.048 124 S CA 0.385 58.509 58.200 -0.127 0.000 0.954 124 S CB 0.092 63.240 63.200 -0.087 0.000 0.840 124 S HN 0.632 nan 8.310 nan 0.000 0.503 125 Q N 0.111 119.804 119.800 -0.178 0.000 2.359 125 Q HA 0.672 5.006 4.340 -0.011 0.000 0.274 125 Q C -1.741 174.145 176.000 -0.189 0.000 1.074 125 Q CA -0.471 55.213 55.803 -0.198 0.000 0.810 125 Q CB 2.887 31.553 28.738 -0.120 0.000 1.342 125 Q HN 0.034 nan 8.270 nan 0.000 0.427 126 V N 2.704 122.491 119.914 -0.212 0.000 2.638 126 V HA 0.554 4.668 4.120 -0.011 0.000 0.306 126 V C -0.880 175.181 176.094 -0.055 0.000 1.052 126 V CA -0.542 61.695 62.300 -0.105 0.000 0.885 126 V CB 1.841 33.654 31.823 -0.016 0.000 0.999 126 V HN 0.685 nan 8.190 nan 0.000 0.424 127 I N 3.578 124.091 120.570 -0.095 0.000 2.436 127 I HA 0.745 4.908 4.170 -0.011 0.000 0.289 127 I C 0.186 176.141 176.117 -0.271 0.000 1.010 127 I CA -0.545 60.674 61.300 -0.135 0.000 1.098 127 I CB 1.981 39.922 38.000 -0.098 0.000 1.266 127 I HN 0.737 nan 8.210 nan 0.000 0.434 128 A N 7.553 130.122 122.820 -0.418 0.000 2.324 128 A HA 0.741 5.054 4.320 -0.011 0.000 0.330 128 A C -0.714 176.639 177.584 -0.385 0.000 1.165 128 A CA -0.555 51.139 52.037 -0.573 0.000 0.813 128 A CB 0.898 19.146 19.000 -1.253 0.000 1.197 128 A HN 0.690 nan 8.150 nan 0.000 0.484 129 L N 2.431 123.422 121.223 -0.387 0.000 2.265 129 L HA 0.359 4.692 4.340 -0.011 0.000 0.288 129 L C 0.845 177.524 176.870 -0.318 0.000 1.058 129 L CA -0.135 54.449 54.840 -0.427 0.000 0.809 129 L CB 1.295 43.000 42.059 -0.590 0.000 1.179 129 L HN 0.843 nan 8.230 nan 0.000 0.429 130 S N 2.229 117.750 115.700 -0.297 0.000 2.561 130 S HA 0.648 5.111 4.470 -0.011 0.000 0.282 130 S C -0.273 174.175 174.600 -0.254 0.000 1.123 130 S CA -0.263 57.804 58.200 -0.222 0.000 1.011 130 S CB 1.935 65.042 63.200 -0.155 0.000 1.244 130 S HN 0.676 nan 8.310 nan 0.000 0.503 131 T N -0.721 113.715 114.554 -0.196 0.000 2.840 131 T HA 0.282 4.625 4.350 -0.011 0.000 0.317 131 T C -0.196 174.437 174.700 -0.112 0.000 1.401 131 T CA -0.079 61.929 62.100 -0.154 0.000 1.028 131 T CB 0.998 69.821 68.868 -0.076 0.000 1.317 131 T HN 0.706 nan 8.240 nan 0.000 0.495 132 D N 2.044 122.401 120.400 -0.072 0.000 2.218 132 D HA -0.100 4.533 4.640 -0.011 0.000 0.204 132 D C 1.233 177.513 176.300 -0.033 0.000 0.976 132 D CA 0.928 54.902 54.000 -0.043 0.000 0.853 132 D CB 0.043 40.842 40.800 -0.002 0.000 0.939 132 D HN 0.611 nan 8.370 nan 0.000 0.481 133 K N 0.295 120.674 120.400 -0.035 0.000 2.515 133 K HA 0.095 4.409 4.320 -0.011 0.000 0.196 133 K C 1.769 178.305 176.600 -0.107 0.000 1.038 133 K CA 0.726 56.990 56.287 -0.037 0.000 0.967 133 K CB 0.081 32.605 32.500 0.041 0.000 0.780 133 K HN 0.174 nan 8.250 nan 0.000 0.483 134 A N 0.858 123.596 122.820 -0.138 0.000 2.275 134 A HA 0.278 4.592 4.320 -0.011 0.000 0.212 134 A C 0.676 178.207 177.584 -0.089 0.000 1.201 134 A CA -0.013 51.936 52.037 -0.147 0.000 0.843 134 A CB 0.192 19.090 19.000 -0.170 0.000 0.873 134 A HN 0.184 nan 8.150 nan 0.000 0.492 135 A N 0.468 123.250 122.820 -0.063 0.000 2.260 135 A HA 0.523 4.837 4.320 -0.011 0.000 0.314 135 A C 0.246 177.808 177.584 -0.036 0.000 1.257 135 A CA -0.674 51.337 52.037 -0.044 0.000 0.871 135 A CB -0.048 18.933 19.000 -0.031 0.000 1.166 135 A HN 0.352 nan 8.150 nan 0.000 0.522 136 N N 0.882 119.561 118.700 -0.035 0.000 2.714 136 N HA -0.112 4.622 4.740 -0.011 0.000 0.252 136 N C -2.339 173.155 175.510 -0.028 0.000 1.014 136 N CA 1.157 54.190 53.050 -0.029 0.000 0.735 136 N CB -1.327 37.145 38.487 -0.025 0.000 0.924 136 N HN 0.630 nan 8.380 nan 0.000 0.540 137 P HA 0.079 nan 4.420 nan 0.000 0.270 137 P C 1.098 178.383 177.300 -0.024 0.000 1.223 137 P CA -0.017 63.062 63.100 -0.036 0.000 0.785 137 P CB 0.663 32.328 31.700 -0.060 0.000 0.923 138 I N -2.338 118.222 120.570 -0.016 0.000 4.774 138 I HA 0.217 4.381 4.170 -0.011 0.000 0.330 138 I C 0.039 176.153 176.117 -0.006 0.000 1.287 138 I CA -0.424 60.869 61.300 -0.011 0.000 1.311 138 I CB -0.076 37.920 38.000 -0.007 0.000 1.315 138 I HN 0.151 nan 8.210 nan 0.000 0.459 139 N N 1.446 120.150 118.700 0.006 0.000 2.472 139 N HA 0.294 5.027 4.740 -0.011 0.000 0.289 139 N C 0.513 176.040 175.510 0.028 0.000 1.156 139 N CA -0.835 52.231 53.050 0.026 0.000 0.940 139 N CB 1.724 40.248 38.487 0.062 0.000 1.200 139 N HN 0.141 nan 8.380 nan 0.000 0.511 140 L N 0.851 122.098 121.223 0.040 0.000 2.042 140 L HA -0.118 4.216 4.340 -0.011 0.000 0.210 140 L C 1.959 178.866 176.870 0.062 0.000 1.076 140 L CA 1.615 56.477 54.840 0.038 0.000 0.749 140 L CB -0.919 41.165 42.059 0.042 0.000 0.893 140 L HN 0.762 nan 8.230 nan 0.000 0.432 141 Y N 0.561 120.858 120.300 -0.006 0.000 2.069 141 Y HA -0.236 4.307 4.550 -0.012 0.000 0.278 141 Y C 2.248 178.140 175.900 -0.013 0.000 1.175 141 Y CA 1.948 60.045 58.100 -0.004 0.000 1.134 141 Y CB -1.150 37.306 38.460 -0.007 0.000 0.965 141 Y HN 0.194 nan 8.280 nan 0.000 0.498 142 G N -0.458 108.172 108.800 -0.282 0.000 2.432 142 G HA2 -0.172 3.782 3.960 -0.011 0.000 0.219 142 G HA3 -0.172 3.782 3.960 -0.011 0.000 0.219 142 G C 1.793 176.552 174.900 -0.236 0.000 1.135 142 G CA 0.977 45.856 45.100 -0.368 0.000 0.767 142 G HN 0.686 nan 8.290 nan 0.000 0.550 143 A N 0.945 123.686 122.820 -0.132 0.000 1.930 143 A HA -0.007 4.306 4.320 -0.011 0.000 0.217 143 A C 2.665 180.193 177.584 -0.093 0.000 1.175 143 A CA 2.551 54.534 52.037 -0.090 0.000 0.627 143 A CB -1.049 17.921 19.000 -0.050 0.000 0.815 143 A HN 0.503 nan 8.150 nan 0.000 0.443 144 T N -1.938 112.559 114.554 -0.094 0.000 2.746 144 T HA -0.140 4.203 4.350 -0.011 0.000 0.267 144 T C 1.798 176.443 174.700 -0.092 0.000 1.039 144 T CA 1.435 63.496 62.100 -0.065 0.000 1.142 144 T CB -0.244 68.614 68.868 -0.017 0.000 0.866 144 T HN 0.296 nan 8.240 nan 0.000 0.444 145 K N 0.913 121.197 120.400 -0.193 0.000 2.097 145 K HA 0.116 4.430 4.320 -0.011 0.000 0.205 145 K C 2.244 178.776 176.600 -0.112 0.000 1.050 145 K CA 0.639 56.815 56.287 -0.184 0.000 0.938 145 K CB -0.859 31.420 32.500 -0.370 0.000 0.718 145 K HN 0.338 nan 8.250 nan 0.000 0.442 146 L N 1.257 122.408 121.223 -0.120 0.000 2.046 146 L HA -0.146 4.187 4.340 -0.011 0.000 0.208 146 L C 2.145 178.984 176.870 -0.050 0.000 1.077 146 L CA 1.645 56.438 54.840 -0.079 0.000 0.747 146 L CB -0.929 41.083 42.059 -0.079 0.000 0.896 146 L HN 0.094 nan 8.230 nan 0.000 0.432 147 C N -1.169 118.099 119.300 -0.053 0.000 2.429 147 C HA -0.140 4.313 4.460 -0.011 0.000 0.277 147 C C 3.190 178.156 174.990 -0.039 0.000 1.262 147 C CA 1.187 60.176 59.018 -0.048 0.000 1.733 147 C CB -1.039 26.671 27.740 -0.051 0.000 2.010 147 C HN 0.755 nan 8.230 nan 0.000 0.483 148 S N 0.848 116.544 115.700 -0.006 0.000 2.353 148 S HA -0.210 4.254 4.470 -0.011 0.000 0.222 148 S C 1.503 176.213 174.600 0.183 0.000 1.035 148 S CA 2.217 60.463 58.200 0.077 0.000 1.025 148 S CB -0.491 62.801 63.200 0.153 0.000 0.902 148 S HN 0.558 nan 8.310 nan 0.000 0.440 149 D N 1.137 121.611 120.400 0.124 0.000 2.116 149 D HA -0.087 4.547 4.640 -0.011 0.000 0.193 149 D C 2.146 178.501 176.300 0.092 0.000 0.998 149 D CA 1.022 55.095 54.000 0.122 0.000 0.836 149 D CB -0.275 40.536 40.800 0.020 0.000 0.951 149 D HN 0.321 nan 8.370 nan 0.000 0.449 150 K N 0.346 120.757 120.400 0.018 0.000 2.103 150 K HA -0.073 4.241 4.320 -0.011 0.000 0.207 150 K C 2.406 178.976 176.600 -0.050 0.000 1.048 150 K CA 0.368 56.647 56.287 -0.013 0.000 0.930 150 K CB -0.585 31.894 32.500 -0.035 0.000 0.716 150 K HN 0.263 nan 8.250 nan 0.000 0.444 151 L N -0.554 120.595 121.223 -0.124 0.000 2.027 151 L HA -0.147 4.187 4.340 -0.011 0.000 0.206 151 L C 2.346 178.995 176.870 -0.368 0.000 1.074 151 L CA 1.158 55.827 54.840 -0.285 0.000 0.745 151 L CB -0.415 41.384 42.059 -0.433 0.000 0.898 151 L HN -0.000 nan 8.230 nan 0.000 0.433 152 F N -1.001 118.836 119.950 -0.187 0.000 2.171 152 F HA -0.192 4.328 4.527 -0.011 0.000 0.300 152 F C 2.323 178.046 175.800 -0.129 0.000 1.090 152 F CA 1.114 58.983 58.000 -0.217 0.000 1.293 152 F CB -0.730 38.220 39.000 -0.083 0.000 1.013 152 F HN -0.205 nan 8.300 nan 0.000 0.486 153 V N -1.451 118.541 119.914 0.131 0.000 2.453 153 V HA -0.225 3.888 4.120 -0.011 0.000 0.247 153 V C 2.418 178.619 176.094 0.179 0.000 1.048 153 V CA 1.886 64.285 62.300 0.165 0.000 1.049 153 V CB -0.703 31.207 31.823 0.144 0.000 0.672 153 V HN 0.391 nan 8.190 nan 0.000 0.457 154 S N 0.277 116.025 115.700 0.081 0.000 2.474 154 S HA -0.060 4.404 4.470 -0.011 0.000 0.235 154 S C 1.938 176.527 174.600 -0.019 0.000 0.997 154 S CA 1.098 59.354 58.200 0.094 0.000 0.949 154 S CB -0.246 62.955 63.200 0.001 0.000 0.766 154 S HN 0.587 nan 8.310 nan 0.000 0.517 155 A N 1.515 124.207 122.820 -0.214 0.000 2.209 155 A HA 0.074 4.387 4.320 -0.011 0.000 0.212 155 A C 1.750 179.285 177.584 -0.083 0.000 1.158 155 A CA 0.729 52.532 52.037 -0.391 0.000 0.742 155 A CB -0.462 17.802 19.000 -1.227 0.000 0.790 155 A HN 0.630 nan 8.150 nan 0.000 0.472 156 N N 0.478 119.132 118.700 -0.076 0.000 2.521 156 N HA -0.056 4.677 4.740 -0.011 0.000 0.188 156 N C 0.726 176.096 175.510 -0.233 0.000 1.146 156 N CA 0.266 53.201 53.050 -0.192 0.000 0.893 156 N CB -0.061 38.013 38.487 -0.688 0.000 0.975 156 N HN 0.486 nan 8.380 nan 0.000 0.451 157 N N 0.746 119.422 118.700 -0.041 0.000 2.197 157 N HA -0.082 4.651 4.740 -0.011 0.000 0.184 157 N C 0.400 175.972 175.510 0.104 0.000 1.030 157 N CA 0.086 53.185 53.050 0.082 0.000 0.851 157 N CB -0.437 38.155 38.487 0.175 0.000 1.003 157 N HN 0.119 nan 8.380 nan 0.000 0.430 158 F N 3.404 123.353 119.950 -0.002 0.000 2.408 158 F HA -0.098 4.422 4.527 -0.011 0.000 0.361 158 F C 0.727 176.534 175.800 0.013 0.000 1.108 158 F CA 0.473 58.477 58.000 0.005 0.000 0.982 158 F CB 0.031 39.032 39.000 0.002 0.000 0.980 158 F HN -0.227 nan 8.300 nan 0.000 0.557 159 K N 5.552 125.737 120.400 -0.357 0.000 3.000 159 K HA 0.167 4.480 4.320 -0.011 0.000 0.239 159 K C 1.266 177.569 176.600 -0.495 0.000 1.269 159 K CA 0.089 56.192 56.287 -0.306 0.000 1.220 159 K CB 0.134 32.540 32.500 -0.157 0.000 1.645 159 K HN 0.895 nan 8.250 nan 0.000 0.423 160 G N 0.980 109.221 108.800 -0.931 0.000 2.707 160 G HA2 -0.227 3.727 3.960 -0.011 0.000 0.192 160 G HA3 -0.227 3.727 3.960 -0.011 0.000 0.192 160 G C 1.132 175.878 174.900 -0.256 0.000 1.471 160 G CA 0.871 45.547 45.100 -0.708 0.000 0.865 160 G HN 0.466 nan 8.290 nan 0.000 0.529 161 S N -0.304 115.334 115.700 -0.103 0.000 2.407 161 S HA 0.256 4.719 4.470 -0.011 0.000 0.160 161 S C 1.329 175.907 174.600 -0.035 0.000 1.066 161 S CA 0.563 58.737 58.200 -0.043 0.000 1.501 161 S CB -0.623 62.581 63.200 0.006 0.000 0.675 161 S HN 0.347 nan 8.310 nan 0.000 0.421 162 S N 1.613 117.311 115.700 -0.004 0.000 2.589 162 S HA 0.292 4.755 4.470 -0.011 0.000 0.265 162 S C -0.018 174.578 174.600 -0.007 0.000 1.342 162 S CA -0.180 58.013 58.200 -0.011 0.000 1.005 162 S CB 0.277 63.471 63.200 -0.010 0.000 0.909 162 S HN 0.564 nan 8.310 nan 0.000 0.555 163 Q N 1.972 121.757 119.800 -0.024 0.000 2.730 163 Q HA 0.261 4.595 4.340 -0.011 0.000 0.244 163 Q C -0.747 175.219 176.000 -0.057 0.000 1.176 163 Q CA -0.145 55.645 55.803 -0.022 0.000 1.024 163 Q CB -0.481 28.237 28.738 -0.033 0.000 1.215 163 Q HN 0.631 nan 8.270 nan 0.000 0.542 164 T N 2.727 117.240 114.554 -0.068 0.000 2.933 164 T HA 0.022 4.365 4.350 -0.011 0.000 0.306 164 T C -0.076 174.392 174.700 -0.387 0.000 1.045 164 T CA 0.431 62.374 62.100 -0.262 0.000 1.143 164 T CB 0.274 68.942 68.868 -0.332 0.000 1.003 164 T HN 0.448 nan 8.240 nan 0.000 0.540 165 Q N 1.865 121.397 119.800 -0.447 0.000 2.293 165 Q HA 0.515 4.849 4.340 -0.011 0.000 0.261 165 Q C -1.123 174.603 176.000 -0.457 0.000 0.960 165 Q CA -0.462 55.158 55.803 -0.306 0.000 0.882 165 Q CB 1.433 30.092 28.738 -0.131 0.000 1.275 165 Q HN 0.565 nan 8.270 nan 0.000 0.445 166 F N 0.554 120.514 119.950 0.017 0.000 2.477 166 F HA 0.477 4.997 4.527 -0.011 0.000 0.335 166 F C 0.161 175.985 175.800 0.041 0.000 1.130 166 F CA -0.546 57.487 58.000 0.055 0.000 0.948 166 F CB 1.980 41.060 39.000 0.134 0.000 1.154 166 F HN 0.356 nan 8.300 nan 0.000 0.439 167 S N 1.415 117.214 115.700 0.165 0.000 2.667 167 S HA 0.833 5.297 4.470 -0.011 0.000 0.292 167 S C -1.088 173.514 174.600 0.004 0.000 1.126 167 S CA -0.813 57.435 58.200 0.079 0.000 0.881 167 S CB 2.505 65.780 63.200 0.125 0.000 1.132 167 S HN 0.261 nan 8.310 nan 0.000 0.492 168 V N 1.616 121.507 119.914 -0.038 0.000 2.656 168 V HA 0.572 4.686 4.120 -0.011 0.000 0.307 168 V C -0.908 175.192 176.094 0.010 0.000 1.051 168 V CA -0.625 61.633 62.300 -0.070 0.000 0.893 168 V CB 1.930 33.715 31.823 -0.062 0.000 0.999 168 V HN 0.641 nan 8.190 nan 0.000 0.426 169 V N 5.244 125.152 119.914 -0.011 0.000 2.378 169 V HA 0.538 4.652 4.120 -0.011 0.000 0.288 169 V C -0.008 176.068 176.094 -0.029 0.000 1.016 169 V CA -0.571 61.791 62.300 0.102 0.000 0.840 169 V CB 1.595 33.466 31.823 0.080 0.000 0.994 169 V HN 0.843 nan 8.190 nan 0.000 0.431 170 R N 5.376 125.926 120.500 0.084 0.000 2.393 170 R HA 0.655 4.988 4.340 -0.011 0.000 0.315 170 R C -1.640 174.682 176.300 0.036 0.000 0.952 170 R CA -0.367 55.701 56.100 -0.053 0.000 0.842 170 R CB 1.475 31.762 30.300 -0.022 0.000 1.163 170 R HN 0.743 nan 8.270 nan 0.000 0.450 171 Y N 0.615 120.901 120.300 -0.024 0.000 2.670 171 Y HA 0.736 5.279 4.550 -0.011 0.000 0.334 171 Y C -0.311 175.523 175.900 -0.111 0.000 1.185 171 Y CA -0.914 57.122 58.100 -0.107 0.000 1.053 171 Y CB 0.636 39.040 38.460 -0.094 0.000 1.298 171 Y HN 0.530 nan 8.280 nan 0.000 0.459 172 G N -0.066 108.810 108.800 0.126 0.000 3.134 172 G HA2 0.196 4.150 3.960 -0.011 0.000 0.158 172 G HA3 0.196 4.150 3.960 -0.011 0.000 0.158 172 G C -0.692 174.217 174.900 0.014 0.000 1.334 172 G CA -1.268 43.851 45.100 0.031 0.000 1.001 172 G HN 0.725 nan 8.290 nan 0.000 0.600 173 N N -0.054 118.514 118.700 -0.220 0.000 2.138 173 N HA -0.020 4.713 4.740 -0.011 0.000 0.271 173 N C -0.613 174.741 175.510 -0.261 0.000 1.272 173 N CA 0.551 53.331 53.050 -0.450 0.000 0.819 173 N CB 0.972 38.727 38.487 -1.220 0.000 1.052 173 N HN 0.052 nan 8.380 nan 0.000 0.479 174 V N 3.228 123.114 119.914 -0.046 0.000 2.384 174 V HA 0.122 4.235 4.120 -0.011 0.000 0.287 174 V C 0.652 176.959 176.094 0.355 0.000 1.020 174 V CA -1.003 61.393 62.300 0.160 0.000 0.850 174 V CB 1.602 33.539 31.823 0.191 0.000 0.987 174 V HN 0.487 nan 8.190 nan 0.000 0.436 175 V N 3.443 123.672 119.914 0.525 0.000 2.720 175 V HA 0.437 4.550 4.120 -0.011 0.000 0.307 175 V C 1.387 177.643 176.094 0.269 0.000 1.071 175 V CA 0.830 63.428 62.300 0.496 0.000 1.199 175 V CB 0.051 32.012 31.823 0.230 0.000 0.900 175 V HN 1.760 nan 8.190 nan 0.000 0.494 176 G N 2.839 111.760 108.800 0.202 0.000 2.200 176 G HA2 -0.331 3.623 3.960 -0.011 0.000 0.268 176 G HA3 -0.331 3.623 3.960 -0.011 0.000 0.268 176 G C 0.623 175.614 174.900 0.151 0.000 0.986 176 G CA 0.729 45.911 45.100 0.137 0.000 0.677 176 G HN 1.879 nan 8.290 nan 0.000 0.532 177 S N -0.141 115.671 115.700 0.188 0.000 2.596 177 S HA 0.170 4.633 4.470 -0.011 0.000 0.298 177 S C 1.202 175.877 174.600 0.125 0.000 1.255 177 S CA 0.290 58.581 58.200 0.152 0.000 1.083 177 S CB 0.146 63.433 63.200 0.145 0.000 0.837 177 S HN 0.739 nan 8.310 nan 0.000 0.499 178 R N 3.883 124.450 120.500 0.111 0.000 2.730 178 R HA 0.024 4.357 4.340 -0.011 0.000 0.327 178 R C 1.383 177.738 176.300 0.093 0.000 0.825 178 R CA 1.365 57.524 56.100 0.099 0.000 1.130 178 R CB -1.051 29.304 30.300 0.091 0.000 0.883 178 R HN 1.051 nan 8.270 nan 0.000 0.407 179 G N 2.330 111.190 108.800 0.100 0.000 2.176 179 G HA2 -0.334 3.620 3.960 -0.011 0.000 0.232 179 G HA3 -0.334 3.620 3.960 -0.011 0.000 0.232 179 G C 0.139 175.089 174.900 0.083 0.000 0.986 179 G CA 0.216 45.370 45.100 0.091 0.000 0.643 179 G HN 0.864 nan 8.290 nan 0.000 0.522 180 S N -0.655 115.107 115.700 0.103 0.000 2.596 180 S HA 0.618 5.082 4.470 -0.011 0.000 0.262 180 S C 1.704 176.377 174.600 0.123 0.000 1.218 180 S CA 0.289 58.555 58.200 0.111 0.000 0.998 180 S CB 0.986 64.290 63.200 0.174 0.000 1.060 180 S HN 0.735 nan 8.310 nan 0.000 0.552 181 V N 0.646 120.619 119.914 0.099 0.000 2.237 181 V HA -0.161 3.952 4.120 -0.011 0.000 0.245 181 V C 2.657 178.715 176.094 -0.059 0.000 1.046 181 V CA 1.940 64.192 62.300 -0.081 0.000 1.007 181 V CB -1.338 30.299 31.823 -0.311 0.000 0.638 181 V HN 0.732 nan 8.190 nan 0.000 0.445 182 V N 0.359 120.245 119.914 -0.046 0.000 2.250 182 V HA -0.253 3.860 4.120 -0.011 0.000 0.253 182 V C 0.200 176.369 176.094 0.125 0.000 1.065 182 V CA 2.875 65.178 62.300 0.006 0.000 1.039 182 V CB -2.345 29.470 31.823 -0.014 0.000 0.647 182 V HN 0.502 nan 8.190 nan 0.000 0.446 183 P HA -0.176 nan 4.420 nan 0.000 0.218 183 P C 1.666 179.115 177.300 0.247 0.000 1.148 183 P CA 1.557 64.759 63.100 0.170 0.000 0.822 183 P CB -0.108 31.689 31.700 0.161 0.000 0.784 184 F N -1.507 118.540 119.950 0.162 0.000 2.270 184 F HA 0.074 4.594 4.527 -0.012 0.000 0.295 184 F C 1.692 177.672 175.800 0.300 0.000 1.087 184 F CA 0.719 58.846 58.000 0.211 0.000 1.365 184 F CB -0.577 38.568 39.000 0.242 0.000 1.056 184 F HN -0.254 nan 8.300 nan 0.000 0.506 185 F N 0.640 120.578 119.950 -0.020 0.000 2.771 185 F HA 0.022 4.541 4.527 -0.013 0.000 0.299 185 F C 1.918 177.645 175.800 -0.123 0.000 1.177 185 F CA 0.592 58.520 58.000 -0.120 0.000 1.450 185 F CB -0.592 38.396 39.000 -0.021 0.000 1.114 185 F HN -0.108 nan 8.300 nan 0.000 0.587 186 K N -0.278 120.170 120.400 0.080 0.000 2.353 186 K HA 0.123 4.437 4.320 -0.011 0.000 0.195 186 K C 1.370 177.951 176.600 -0.032 0.000 1.031 186 K CA 0.310 56.611 56.287 0.024 0.000 1.079 186 K CB 0.373 32.905 32.500 0.053 0.000 0.857 186 K HN 0.247 nan 8.250 nan 0.000 0.535 187 K N -0.016 120.328 120.400 -0.092 0.000 2.354 187 K HA 0.238 4.552 4.320 -0.011 0.000 0.194 187 K C 1.684 178.148 176.600 -0.228 0.000 1.038 187 K CA -0.017 56.200 56.287 -0.116 0.000 1.052 187 K CB 0.627 33.096 32.500 -0.052 0.000 0.861 187 K HN -0.068 nan 8.250 nan 0.000 0.535 188 L N 0.191 121.205 121.223 -0.348 0.000 2.046 188 L HA -0.077 4.257 4.340 -0.011 0.000 0.203 188 L C 2.111 178.845 176.870 -0.226 0.000 1.111 188 L CA 0.643 55.255 54.840 -0.379 0.000 0.769 188 L CB -0.656 41.070 42.059 -0.555 0.000 0.914 188 L HN -0.141 nan 8.230 nan 0.000 0.448 189 V N 0.205 119.997 119.914 -0.202 0.000 2.439 189 V HA -0.362 3.751 4.120 -0.011 0.000 0.253 189 V C 2.278 178.315 176.094 -0.095 0.000 1.074 189 V CA 1.959 64.180 62.300 -0.132 0.000 1.076 189 V CB -0.833 30.930 31.823 -0.100 0.000 0.664 189 V HN 0.551 nan 8.190 nan 0.000 0.461 190 Q N 0.829 120.574 119.800 -0.091 0.000 1.615 190 Q HA -0.118 4.216 4.340 -0.011 0.000 0.457 190 Q C 0.607 176.570 176.000 -0.062 0.000 0.949 190 Q CA 1.069 56.835 55.803 -0.062 0.000 0.901 190 Q CB -0.177 28.531 28.738 -0.050 0.000 0.929 190 Q HN 0.604 nan 8.270 nan 0.000 0.395 191 N N 2.844 121.506 118.700 -0.063 0.000 2.396 191 N HA -0.029 4.705 4.740 -0.011 0.000 0.287 191 N C -0.853 174.619 175.510 -0.064 0.000 1.316 191 N CA 0.560 53.579 53.050 -0.051 0.000 0.972 191 N CB 0.082 38.544 38.487 -0.041 0.000 1.341 191 N HN 0.244 nan 8.380 nan 0.000 0.487 192 K N 1.372 121.741 120.400 -0.052 0.000 2.454 192 K HA -0.063 4.251 4.320 -0.011 0.000 0.261 192 K C -0.139 176.426 176.600 -0.058 0.000 1.053 192 K CA 0.585 56.841 56.287 -0.053 0.000 1.159 192 K CB 0.023 32.501 32.500 -0.036 0.000 0.786 192 K HN 0.619 nan 8.250 nan 0.000 0.485 193 A N 2.376 125.152 122.820 -0.074 0.000 2.579 193 A HA 0.188 4.501 4.320 -0.011 0.000 0.288 193 A C 0.031 177.567 177.584 -0.081 0.000 1.079 193 A CA -0.795 51.197 52.037 -0.074 0.000 0.889 193 A CB 0.761 19.701 19.000 -0.100 0.000 1.439 193 A HN 0.570 nan 8.150 nan 0.000 0.399 194 S N 1.355 117.021 115.700 -0.058 0.000 3.864 194 S HA 0.452 4.916 4.470 -0.011 0.000 0.202 194 S C -0.069 174.499 174.600 -0.054 0.000 1.402 194 S CA 0.318 58.486 58.200 -0.055 0.000 1.072 194 S CB -0.450 62.727 63.200 -0.038 0.000 1.383 194 S HN 0.809 nan 8.310 nan 0.000 0.458 195 E N 0.970 121.126 120.200 -0.074 0.000 2.883 195 E HA 0.198 4.542 4.350 -0.011 0.000 0.355 195 E C -1.534 175.006 176.600 -0.101 0.000 0.939 195 E CA -0.373 55.988 56.400 -0.065 0.000 0.783 195 E CB 0.759 30.441 29.700 -0.031 0.000 1.361 195 E HN 0.539 nan 8.360 nan 0.000 0.413 196 I N 5.288 125.779 120.570 -0.131 0.000 2.312 196 I HA 0.318 4.481 4.170 -0.011 0.000 0.291 196 I C -2.145 173.917 176.117 -0.092 0.000 1.031 196 I CA -2.196 58.969 61.300 -0.224 0.000 1.293 196 I CB 1.025 38.818 38.000 -0.344 0.000 1.403 196 I HN 0.276 nan 8.210 nan 0.000 0.484 197 P HA 0.133 nan 4.420 nan 0.000 0.263 197 P C -0.890 176.529 177.300 0.198 0.000 1.195 197 P CA 0.308 63.495 63.100 0.145 0.000 0.762 197 P CB 0.373 32.250 31.700 0.295 0.000 0.799 198 I N 2.428 123.088 120.570 0.149 0.000 2.619 198 I HA 0.159 4.322 4.170 -0.011 0.000 0.292 198 I C 1.532 177.715 176.117 0.111 0.000 1.100 198 I CA -0.488 60.907 61.300 0.158 0.000 1.043 198 I CB 1.692 39.765 38.000 0.122 0.000 1.239 198 I HN 0.328 nan 8.210 nan 0.000 0.420 199 T N 1.476 116.092 114.554 0.104 0.000 2.739 199 T HA 0.033 4.376 4.350 -0.011 0.000 0.249 199 T C 0.460 175.190 174.700 0.049 0.000 1.050 199 T CA 0.800 62.940 62.100 0.066 0.000 1.165 199 T CB 0.178 69.076 68.868 0.051 0.000 0.872 199 T HN 0.531 nan 8.240 nan 0.000 0.411 200 D N -1.166 119.261 120.400 0.044 0.000 2.533 200 D HA 0.544 5.178 4.640 -0.011 0.000 0.247 200 D C 0.360 176.685 176.300 0.041 0.000 1.056 200 D CA -0.840 53.179 54.000 0.032 0.000 1.054 200 D CB 1.533 42.339 40.800 0.009 0.000 1.400 200 D HN 0.189 nan 8.370 nan 0.000 0.533 201 I N 0.344 120.936 120.570 0.038 0.000 3.956 201 I HA 0.218 4.381 4.170 -0.011 0.000 0.333 201 I C 1.321 177.463 176.117 0.043 0.000 1.302 201 I CA 0.038 61.363 61.300 0.041 0.000 1.122 201 I CB 0.148 38.169 38.000 0.035 0.000 1.013 201 I HN 0.146 nan 8.210 nan 0.000 0.405 202 R N 0.067 120.592 120.500 0.042 0.000 2.476 202 R HA 0.273 4.607 4.340 -0.011 0.000 0.276 202 R C 0.376 176.687 176.300 0.018 0.000 0.941 202 R CA -0.471 55.669 56.100 0.067 0.000 1.088 202 R CB 0.345 30.718 30.300 0.122 0.000 1.216 202 R HN 0.082 nan 8.270 nan 0.000 0.533 203 M N 2.509 122.094 119.600 -0.024 0.000 2.327 203 M HA -0.027 4.446 4.480 -0.011 0.000 0.353 203 M C 0.010 176.310 176.300 -0.000 0.000 1.539 203 M CA 0.635 55.889 55.300 -0.078 0.000 1.039 203 M CB 0.365 32.959 32.600 -0.010 0.000 1.967 203 M HN 0.182 nan 8.290 nan 0.000 0.459 204 T N 3.810 118.333 114.554 -0.052 0.000 2.883 204 T HA 0.913 5.256 4.350 -0.011 0.000 0.296 204 T C -0.619 174.094 174.700 0.021 0.000 1.117 204 T CA -1.216 60.947 62.100 0.105 0.000 1.006 204 T CB 1.947 70.981 68.868 0.276 0.000 1.191 204 T HN 0.627 nan 8.240 nan 0.000 0.508 205 R N 0.228 120.747 120.500 0.033 0.000 2.629 205 R HA 0.382 4.716 4.340 -0.011 0.000 0.266 205 R C -1.476 174.685 176.300 -0.232 0.000 1.051 205 R CA -0.731 55.285 56.100 -0.139 0.000 0.895 205 R CB 1.592 31.784 30.300 -0.180 0.000 1.246 205 R HN 0.741 nan 8.270 nan 0.000 0.459 206 F N 0.674 120.432 119.950 -0.320 0.000 2.471 206 F HA 0.213 4.735 4.527 -0.008 0.000 0.353 206 F C 0.144 175.677 175.800 -0.445 0.000 1.113 206 F CA 0.452 58.281 58.000 -0.284 0.000 1.262 206 F CB 0.739 39.586 39.000 -0.256 0.000 1.146 206 F HN 0.283 nan 8.300 nan 0.000 0.578 207 W N 5.714 127.096 121.300 0.136 0.000 2.839 207 W HA 0.695 5.347 4.660 -0.013 0.000 0.334 207 W C -0.895 175.641 176.519 0.029 0.000 1.064 207 W CA -0.540 56.843 57.345 0.064 0.000 1.236 207 W CB 1.680 31.157 29.460 0.029 0.000 1.405 207 W HN 0.221 nan 8.180 nan 0.000 0.478 208 I N 2.080 122.782 120.570 0.221 0.000 3.102 208 I HA 0.600 4.764 4.170 -0.011 0.000 0.310 208 I C -0.349 175.831 176.117 0.105 0.000 1.246 208 I CA -0.720 60.622 61.300 0.069 0.000 0.979 208 I CB 2.244 40.160 38.000 -0.139 0.000 1.267 208 I HN 0.415 nan 8.210 nan 0.000 0.451 209 T N 2.120 116.702 114.554 0.046 0.000 2.944 209 T HA 0.348 4.692 4.350 -0.011 0.000 0.284 209 T C 0.916 175.643 174.700 0.045 0.000 1.010 209 T CA -0.687 61.457 62.100 0.074 0.000 1.025 209 T CB 1.740 70.645 68.868 0.062 0.000 1.079 209 T HN 0.520 nan 8.240 nan 0.000 0.516 210 L N 1.251 122.529 121.223 0.091 0.000 1.997 210 L HA -0.131 4.203 4.340 -0.011 0.000 0.216 210 L C 2.107 179.023 176.870 0.077 0.000 1.074 210 L CA 2.201 57.110 54.840 0.115 0.000 0.763 210 L CB -1.001 41.124 42.059 0.109 0.000 0.890 210 L HN 0.829 nan 8.230 nan 0.000 0.434 211 D N -1.351 119.075 120.400 0.043 0.000 2.144 211 D HA -0.181 4.452 4.640 -0.011 0.000 0.199 211 D C 2.041 178.356 176.300 0.026 0.000 0.984 211 D CA 1.289 55.303 54.000 0.023 0.000 0.834 211 D CB -0.109 40.699 40.800 0.013 0.000 0.955 211 D HN 0.471 nan 8.370 nan 0.000 0.465 212 E N 0.312 120.515 120.200 0.006 0.000 2.047 212 E HA -0.091 4.252 4.350 -0.011 0.000 0.191 212 E C 2.372 178.966 176.600 -0.011 0.000 0.987 212 E CA 1.049 57.439 56.400 -0.017 0.000 0.799 212 E CB -0.289 29.372 29.700 -0.065 0.000 0.752 212 E HN 0.362 nan 8.360 nan 0.000 0.449 213 G N 1.022 109.759 108.800 -0.104 0.000 2.421 213 G HA2 -0.239 3.715 3.960 -0.011 0.000 0.216 213 G HA3 -0.239 3.715 3.960 -0.011 0.000 0.216 213 G C 1.765 176.909 174.900 0.407 0.000 1.171 213 G CA 0.776 45.814 45.100 -0.103 0.000 0.775 213 G HN 0.108 nan 8.290 nan 0.000 0.543 214 V N 1.258 121.368 119.914 0.327 0.000 2.255 214 V HA -0.228 3.885 4.120 -0.011 0.000 0.247 214 V C 3.161 179.393 176.094 0.231 0.000 1.051 214 V CA 2.429 64.885 62.300 0.261 0.000 1.018 214 V CB -0.769 31.050 31.823 -0.008 0.000 0.641 214 V HN 0.388 nan 8.190 nan 0.000 0.445 215 S N -0.444 115.333 115.700 0.128 0.000 2.383 215 S HA -0.211 4.253 4.470 -0.011 0.000 0.229 215 S C 1.771 176.441 174.600 0.116 0.000 1.030 215 S CA 1.860 60.107 58.200 0.079 0.000 1.002 215 S CB -0.497 62.733 63.200 0.051 0.000 0.829 215 S HN 0.581 nan 8.310 nan 0.000 0.467 216 F N 2.371 122.333 119.950 0.020 0.000 2.186 216 F HA -0.075 4.447 4.527 -0.009 0.000 0.299 216 F C 2.097 177.893 175.800 -0.006 0.000 1.090 216 F CA 0.671 58.659 58.000 -0.020 0.000 1.307 216 F CB -0.547 38.455 39.000 0.003 0.000 1.019 216 F HN -0.038 nan 8.300 nan 0.000 0.489 217 V N 0.272 120.242 119.914 0.093 0.000 2.307 217 V HA -0.290 3.823 4.120 -0.011 0.000 0.245 217 V C 2.541 178.603 176.094 -0.052 0.000 1.045 217 V CA 1.370 63.688 62.300 0.030 0.000 1.024 217 V CB -0.757 31.304 31.823 0.397 0.000 0.651 217 V HN 0.259 nan 8.190 nan 0.000 0.449 218 L N 0.017 121.279 121.223 0.065 0.000 2.042 218 L HA -0.218 4.116 4.340 -0.011 0.000 0.210 218 L C 2.393 179.163 176.870 -0.168 0.000 1.076 218 L CA 2.093 56.926 54.840 -0.012 0.000 0.749 218 L CB -1.339 40.699 42.059 -0.035 0.000 0.893 218 L HN 0.389 nan 8.230 nan 0.000 0.432 219 K N -0.596 119.656 120.400 -0.245 0.000 2.148 219 K HA -0.099 4.214 4.320 -0.011 0.000 0.204 219 K C 2.182 178.433 176.600 -0.581 0.000 1.050 219 K CA 1.170 57.250 56.287 -0.346 0.000 0.942 219 K CB 0.203 32.520 32.500 -0.304 0.000 0.724 219 K HN 0.164 nan 8.250 nan 0.000 0.446 220 S N 1.183 116.402 115.700 -0.802 0.000 2.382 220 S HA -0.097 4.366 4.470 -0.011 0.000 0.228 220 S C 1.752 175.958 174.600 -0.657 0.000 1.027 220 S CA 0.904 58.397 58.200 -1.179 0.000 0.991 220 S CB -0.149 62.314 63.200 -1.227 0.000 0.823 220 S HN 0.248 nan 8.310 nan 0.000 0.469 221 L N 1.173 122.177 121.223 -0.364 0.000 2.046 221 L HA -0.114 4.220 4.340 -0.011 0.000 0.208 221 L C 2.295 179.040 176.870 -0.210 0.000 1.077 221 L CA 1.235 55.956 54.840 -0.199 0.000 0.747 221 L CB -0.404 41.593 42.059 -0.102 0.000 0.896 221 L HN 0.256 nan 8.230 nan 0.000 0.432 222 K N 0.112 120.365 120.400 -0.244 0.000 2.362 222 K HA -0.120 4.193 4.320 -0.011 0.000 0.200 222 K C 1.709 178.159 176.600 -0.249 0.000 1.046 222 K CA 0.941 57.100 56.287 -0.212 0.000 0.952 222 K CB 0.047 32.434 32.500 -0.188 0.000 0.753 222 K HN 0.484 nan 8.250 nan 0.000 0.466 223 R N 0.467 120.764 120.500 -0.339 0.000 2.446 223 R HA 0.195 4.529 4.340 -0.011 0.000 0.254 223 R C 0.842 176.955 176.300 -0.310 0.000 0.918 223 R CA -0.196 55.702 56.100 -0.337 0.000 1.069 223 R CB -0.311 29.769 30.300 -0.367 0.000 1.194 223 R HN 0.065 nan 8.270 nan 0.000 0.534 224 M N 0.662 120.157 119.600 -0.176 0.000 2.250 224 M HA 0.150 4.623 4.480 -0.011 0.000 0.325 224 M C -0.088 176.117 176.300 -0.159 0.000 1.084 224 M CA 0.578 55.925 55.300 0.079 0.000 1.161 224 M CB 0.513 33.247 32.600 0.223 0.000 1.481 224 M HN -0.016 nan 8.290 nan 0.000 0.449 225 H N 1.252 120.406 119.070 0.140 0.000 2.788 225 H HA 0.355 4.905 4.556 -0.011 0.000 0.262 225 H C 0.610 175.967 175.328 0.048 0.000 0.968 225 H CA 0.849 56.919 56.048 0.036 0.000 1.218 225 H CB 0.946 30.672 29.762 -0.061 0.000 1.443 225 H HN 1.031 nan 8.280 nan 0.000 0.478 226 G N -0.702 108.239 108.800 0.236 0.000 3.363 226 G HA2 0.224 4.178 3.960 -0.011 0.000 0.685 226 G HA3 0.224 4.178 3.960 -0.011 0.000 0.685 226 G C 0.582 175.631 174.900 0.249 0.000 1.199 226 G CA -0.053 45.144 45.100 0.162 0.000 0.946 226 G HN 0.665 nan 8.290 nan 0.000 0.558 227 G N 0.867 109.794 108.800 0.212 0.000 2.255 227 G HA2 0.002 3.955 3.960 -0.011 0.000 0.196 227 G HA3 0.002 3.955 3.960 -0.011 0.000 0.196 227 G C 0.182 175.130 174.900 0.080 0.000 0.998 227 G CA 0.737 46.003 45.100 0.277 0.000 0.656 227 G HN 1.255 nan 8.290 nan 0.000 0.490 228 E N 0.067 120.228 120.200 -0.065 0.000 2.349 228 E HA 0.692 5.036 4.350 -0.011 0.000 0.262 228 E C 0.277 176.603 176.600 -0.456 0.000 1.088 228 E CA -0.212 55.941 56.400 -0.412 0.000 0.899 228 E CB 1.429 30.641 29.700 -0.814 0.000 1.044 228 E HN 0.314 nan 8.360 nan 0.000 0.420 229 I N 2.650 122.980 120.570 -0.401 0.000 2.390 229 I HA 0.240 4.404 4.170 -0.011 0.000 0.283 229 I C -0.881 175.150 176.117 -0.143 0.000 1.016 229 I CA -0.520 60.656 61.300 -0.207 0.000 1.151 229 I CB 0.470 38.423 38.000 -0.077 0.000 1.293 229 I HN 0.346 nan 8.210 nan 0.000 0.458 230 F N 5.856 125.881 119.950 0.125 0.000 2.420 230 F HA 0.397 4.917 4.527 -0.012 0.000 0.352 230 F C 0.245 176.309 175.800 0.440 0.000 1.108 230 F CA -0.659 57.485 58.000 0.240 0.000 1.162 230 F CB 1.294 40.280 39.000 -0.024 0.000 1.118 230 F HN 0.051 nan 8.300 nan 0.000 0.510 231 V N 5.357 125.710 119.914 0.731 0.000 2.483 231 V HA 0.368 4.481 4.120 -0.011 0.000 0.297 231 V C -2.244 174.113 176.094 0.439 0.000 1.027 231 V CA -1.948 60.673 62.300 0.536 0.000 0.855 231 V CB 1.874 33.973 31.823 0.461 0.000 0.995 231 V HN 0.496 nan 8.190 nan 0.000 0.424 232 P HA 0.297 nan 4.420 nan 0.000 0.284 232 P C -0.857 176.436 177.300 -0.013 0.000 1.253 232 P CA -0.668 62.172 63.100 -0.432 0.000 0.800 232 P CB 1.123 32.103 31.700 -1.201 0.000 0.961 233 K N 4.151 124.575 120.400 0.040 0.000 2.228 233 K HA 0.255 4.568 4.320 -0.011 0.000 0.284 233 K C 0.535 177.224 176.600 0.149 0.000 1.088 233 K CA -0.100 56.297 56.287 0.183 0.000 0.941 233 K CB -0.448 32.073 32.500 0.034 0.000 1.158 233 K HN 0.518 nan 8.250 nan 0.000 0.438 234 I N -0.164 120.518 120.570 0.187 0.000 2.797 234 I HA 0.575 4.739 4.170 -0.011 0.000 0.307 234 I C -2.736 173.523 176.117 0.236 0.000 1.033 234 I CA -3.463 57.909 61.300 0.121 0.000 1.071 234 I CB 1.855 39.857 38.000 0.004 0.000 1.255 234 I HN 0.162 nan 8.210 nan 0.000 0.445 235 P HA 0.231 nan 4.420 nan 0.000 0.275 235 P C -0.793 176.505 177.300 -0.004 0.000 1.228 235 P CA -0.028 63.110 63.100 0.063 0.000 0.786 235 P CB 1.040 32.786 31.700 0.077 0.000 0.927 236 S N 1.946 117.397 115.700 -0.415 0.000 2.713 236 S HA 0.774 5.238 4.470 -0.011 0.000 0.277 236 S C -0.125 174.313 174.600 -0.270 0.000 1.168 236 S CA -0.506 57.295 58.200 -0.666 0.000 0.994 236 S CB 0.462 62.698 63.200 -1.607 0.000 1.054 236 S HN 0.553 nan 8.310 nan 0.000 0.555 237 M N 1.310 120.906 119.600 -0.006 0.000 2.389 237 M HA 0.354 4.828 4.480 -0.011 0.000 0.291 237 M C -2.042 174.486 176.300 0.381 0.000 1.128 237 M CA -0.402 55.102 55.300 0.340 0.000 0.942 237 M CB 1.394 34.156 32.600 0.270 0.000 1.783 237 M HN 0.533 nan 8.290 nan 0.000 0.501 238 K N 3.547 124.172 120.400 0.375 0.000 2.201 238 K HA 0.363 4.677 4.320 -0.011 0.000 0.278 238 K C 0.805 177.506 176.600 0.167 0.000 1.027 238 K CA -0.673 55.767 56.287 0.254 0.000 0.909 238 K CB 1.003 33.606 32.500 0.172 0.000 1.062 238 K HN 0.829 nan 8.250 nan 0.000 0.465 239 M N 2.218 121.911 119.600 0.155 0.000 2.435 239 M HA -0.142 4.331 4.480 -0.011 0.000 0.262 239 M C 1.824 178.209 176.300 0.142 0.000 1.065 239 M CA 1.607 56.987 55.300 0.133 0.000 1.076 239 M CB -1.531 31.150 32.600 0.134 0.000 1.403 239 M HN 0.829 nan 8.290 nan 0.000 0.454 240 T N -1.789 112.834 114.554 0.115 0.000 2.708 240 T HA -0.152 4.191 4.350 -0.011 0.000 0.266 240 T C 1.498 176.250 174.700 0.087 0.000 1.037 240 T CA 1.514 63.672 62.100 0.097 0.000 1.146 240 T CB -0.364 68.540 68.868 0.060 0.000 0.865 240 T HN 0.327 nan 8.240 nan 0.000 0.435 241 D N 1.109 121.551 120.400 0.069 0.000 2.183 241 D HA 0.012 4.646 4.640 -0.011 0.000 0.203 241 D C 1.964 178.287 176.300 0.039 0.000 0.969 241 D CA 0.575 54.603 54.000 0.046 0.000 0.842 241 D CB -0.197 40.627 40.800 0.041 0.000 0.957 241 D HN 0.309 nan 8.370 nan 0.000 0.484 242 L N 0.661 121.904 121.223 0.033 0.000 2.456 242 L HA 0.048 4.382 4.340 -0.011 0.000 0.224 242 L C 1.586 178.572 176.870 0.192 0.000 1.148 242 L CA 0.919 55.752 54.840 -0.012 0.000 0.825 242 L CB -0.290 41.670 42.059 -0.164 0.000 0.937 242 L HN -0.125 nan 8.230 nan 0.000 0.450 243 A N -1.818 121.148 122.820 0.243 0.000 2.430 243 A HA 0.209 4.523 4.320 -0.011 0.000 0.243 243 A C 1.915 179.544 177.584 0.074 0.000 1.254 243 A CA 0.278 52.467 52.037 0.254 0.000 0.914 243 A CB -0.078 19.075 19.000 0.255 0.000 0.998 243 A HN 0.310 nan 8.150 nan 0.000 0.515 244 K N -0.591 119.845 120.400 0.060 0.000 2.325 244 K HA 0.452 4.765 4.320 -0.011 0.000 0.203 244 K C 1.871 178.479 176.600 0.012 0.000 1.128 244 K CA 1.164 57.463 56.287 0.020 0.000 0.931 244 K CB -0.318 32.192 32.500 0.017 0.000 1.125 244 K HN 0.132 nan 8.250 nan 0.000 0.487 245 A N 0.811 123.640 122.820 0.015 0.000 1.855 245 A HA -0.028 4.286 4.320 -0.011 0.000 0.215 245 A C 1.692 179.280 177.584 0.007 0.000 1.191 245 A CA 1.472 53.510 52.037 0.002 0.000 0.613 245 A CB -0.688 18.304 19.000 -0.013 0.000 0.829 245 A HN 0.288 nan 8.150 nan 0.000 0.442 246 L N -0.842 120.399 121.223 0.031 0.000 2.645 246 L HA 0.484 4.818 4.340 -0.011 0.000 0.235 246 L C 0.462 177.354 176.870 0.037 0.000 1.150 246 L CA 0.707 55.578 54.840 0.051 0.000 0.911 246 L CB -0.636 41.489 42.059 0.110 0.000 1.077 246 L HN 0.410 nan 8.230 nan 0.000 0.438 247 A N -1.173 121.651 122.820 0.006 0.000 2.771 247 A HA 0.529 4.842 4.320 -0.011 0.000 0.301 247 A C -2.227 175.336 177.584 -0.036 0.000 1.194 247 A CA -0.698 51.312 52.037 -0.044 0.000 0.837 247 A CB 0.236 19.175 19.000 -0.102 0.000 1.438 247 A HN 0.110 nan 8.150 nan 0.000 0.436 248 P HA -0.184 nan 4.420 nan 0.000 0.217 248 P C 0.083 177.367 177.300 -0.028 0.000 0.876 248 P CA 1.744 64.828 63.100 -0.026 0.000 1.034 248 P CB 0.084 31.768 31.700 -0.027 0.000 0.655 249 N N -1.217 117.464 118.700 -0.032 0.000 2.851 249 N HA 0.171 4.905 4.740 -0.011 0.000 0.248 249 N C -1.225 174.261 175.510 -0.040 0.000 1.221 249 N CA -0.142 52.890 53.050 -0.031 0.000 0.847 249 N CB 0.499 38.972 38.487 -0.024 0.000 1.150 249 N HN -0.001 nan 8.380 nan 0.000 0.507 250 T N 1.387 115.910 114.554 -0.051 0.000 2.893 250 T HA 0.520 4.863 4.350 -0.011 0.000 0.293 250 T C -2.450 172.215 174.700 -0.059 0.000 1.027 250 T CA -0.878 61.185 62.100 -0.062 0.000 0.988 250 T CB 2.526 71.339 68.868 -0.092 0.000 1.043 250 T HN 0.309 nan 8.240 nan 0.000 0.461 251 P HA 0.317 nan 4.420 nan 0.000 0.272 251 P C -0.711 176.559 177.300 -0.050 0.000 1.254 251 P CA -0.255 62.821 63.100 -0.040 0.000 0.795 251 P CB 0.321 32.003 31.700 -0.031 0.000 1.022 252 T N -3.210 111.326 114.554 -0.031 0.000 2.952 252 T HA 0.502 4.845 4.350 -0.011 0.000 0.305 252 T C -0.474 174.223 174.700 -0.004 0.000 1.064 252 T CA -0.908 61.177 62.100 -0.026 0.000 1.008 252 T CB 2.453 71.314 68.868 -0.012 0.000 1.078 252 T HN 0.462 nan 8.240 nan 0.000 0.459 253 K N 1.723 122.126 120.400 0.005 0.000 2.642 253 K HA 0.819 5.132 4.320 -0.011 0.000 0.273 253 K C -0.984 175.637 176.600 0.035 0.000 1.029 253 K CA -1.289 55.009 56.287 0.019 0.000 1.071 253 K CB 1.012 33.525 32.500 0.021 0.000 1.451 253 K HN 0.708 nan 8.250 nan 0.000 0.559 254 I N 2.005 122.598 120.570 0.038 0.000 2.571 254 I HA 0.205 4.368 4.170 -0.011 0.000 0.286 254 I C -0.218 175.926 176.117 0.044 0.000 1.134 254 I CA -0.284 61.043 61.300 0.045 0.000 1.052 254 I CB 1.883 39.905 38.000 0.037 0.000 1.237 254 I HN 0.547 nan 8.210 nan 0.000 0.435 255 I N 5.005 125.607 120.570 0.053 0.000 3.914 255 I HA 0.304 4.467 4.170 -0.011 0.000 0.333 255 I C 1.180 177.322 176.117 0.041 0.000 1.449 255 I CA -0.058 61.270 61.300 0.047 0.000 1.135 255 I CB -0.178 37.855 38.000 0.055 0.000 1.073 255 I HN 0.852 nan 8.210 nan 0.000 0.401 256 G N 2.094 110.917 108.800 0.039 0.000 2.877 256 G HA2 -0.255 3.699 3.960 -0.011 0.000 0.279 256 G HA3 -0.255 3.699 3.960 -0.011 0.000 0.279 256 G C -0.238 174.680 174.900 0.031 0.000 1.431 256 G CA -0.754 44.365 45.100 0.032 0.000 0.883 256 G HN 0.211 nan 8.290 nan 0.000 0.547 257 I N 1.231 121.815 120.570 0.023 0.000 2.496 257 I HA 0.210 4.373 4.170 -0.011 0.000 0.285 257 I C 1.553 177.681 176.117 0.017 0.000 1.080 257 I CA -0.241 61.069 61.300 0.016 0.000 1.404 257 I CB 0.561 38.566 38.000 0.009 0.000 1.403 257 I HN 0.474 nan 8.210 nan 0.000 0.539 258 R N 5.688 126.196 120.500 0.014 0.000 2.652 258 R HA 0.346 4.679 4.340 -0.011 0.000 0.272 258 R C -2.278 174.029 176.300 0.012 0.000 1.162 258 R CA -1.478 54.632 56.100 0.017 0.000 1.199 258 R CB -0.429 29.876 30.300 0.009 0.000 1.166 258 R HN 0.320 nan 8.270 nan 0.000 0.597 259 P HA -0.044 nan 4.420 nan 0.000 0.266 259 P C 0.039 177.337 177.300 -0.003 0.000 1.193 259 P CA 0.681 63.783 63.100 0.005 0.000 0.770 259 P CB 0.330 32.039 31.700 0.014 0.000 0.836 260 G N 1.407 110.200 108.800 -0.010 0.000 2.483 260 G HA2 -0.306 3.648 3.960 -0.011 0.000 0.309 260 G HA3 -0.306 3.648 3.960 -0.011 0.000 0.309 260 G C 0.130 175.030 174.900 0.001 0.000 0.908 260 G CA 0.403 45.501 45.100 -0.004 0.000 0.943 260 G HN 0.687 nan 8.290 nan 0.000 0.511 261 E N -0.350 119.847 120.200 -0.004 0.000 2.191 261 E HA 0.516 4.859 4.350 -0.011 0.000 0.278 261 E C 0.497 177.089 176.600 -0.012 0.000 0.972 261 E CA -0.906 55.488 56.400 -0.009 0.000 0.804 261 E CB 0.791 30.482 29.700 -0.014 0.000 1.110 261 E HN 0.296 nan 8.360 nan 0.000 0.394 262 K N 3.253 123.643 120.400 -0.017 0.000 2.132 262 K HA 0.307 4.620 4.320 -0.011 0.000 0.241 262 K C 0.783 177.347 176.600 -0.060 0.000 1.000 262 K CA -0.476 55.800 56.287 -0.019 0.000 0.911 262 K CB 1.006 33.504 32.500 -0.004 0.000 1.093 262 K HN 0.532 nan 8.250 nan 0.000 0.460 263 L N 0.511 121.680 121.223 -0.089 0.000 2.354 263 L HA 0.083 4.416 4.340 -0.011 0.000 0.212 263 L C 0.323 176.847 176.870 -0.577 0.000 1.091 263 L CA 0.500 55.177 54.840 -0.272 0.000 0.828 263 L CB 0.131 42.063 42.059 -0.211 0.000 0.973 263 L HN 0.469 nan 8.230 nan 0.000 0.461 264 H N 0.166 119.252 119.070 0.027 0.000 2.856 264 H HA 0.324 4.874 4.556 -0.011 0.000 0.355 264 H C -0.828 174.485 175.328 -0.024 0.000 1.079 264 H CA -0.695 55.358 56.048 0.008 0.000 1.240 264 H CB 1.860 31.665 29.762 0.071 0.000 1.701 264 H HN -0.083 nan 8.280 nan 0.000 0.527 265 E N 2.751 122.981 120.200 0.050 0.000 2.167 265 E HA 0.215 4.558 4.350 -0.011 0.000 0.284 265 E C 0.226 176.885 176.600 0.099 0.000 1.016 265 E CA -0.662 55.773 56.400 0.057 0.000 0.817 265 E CB 2.350 32.092 29.700 0.070 0.000 1.080 265 E HN 0.231 nan 8.360 nan 0.000 0.397 266 V N 3.354 123.307 119.914 0.066 0.000 2.881 266 V HA 0.053 4.166 4.120 -0.011 0.000 0.303 266 V C 0.986 177.125 176.094 0.075 0.000 1.070 266 V CA 0.080 62.410 62.300 0.050 0.000 1.074 266 V CB 1.224 33.044 31.823 -0.003 0.000 1.012 266 V HN 0.737 nan 8.190 nan 0.000 0.482 267 M N 3.237 122.866 119.600 0.048 0.000 2.724 267 M HA 0.470 4.943 4.480 -0.011 0.000 0.231 267 M C 0.063 176.384 176.300 0.034 0.000 1.568 267 M CA 1.318 56.605 55.300 -0.021 0.000 1.153 267 M CB 0.728 33.178 32.600 -0.250 0.000 1.345 267 M HN 0.445 nan 8.290 nan 0.000 0.555 268 I N 1.970 122.567 120.570 0.044 0.000 2.466 268 I HA 0.367 4.530 4.170 -0.011 0.000 0.279 268 I C -2.372 173.702 176.117 -0.073 0.000 1.033 268 I CA -2.078 59.223 61.300 0.002 0.000 1.123 268 I CB 1.543 39.552 38.000 0.015 0.000 1.237 268 I HN 0.000 nan 8.210 nan 0.000 0.460 269 P HA -0.025 nan 4.420 nan 0.000 0.264 269 P C 0.656 177.924 177.300 -0.052 0.000 1.183 269 P CA 0.075 63.142 63.100 -0.055 0.000 0.763 269 P CB 0.794 32.474 31.700 -0.035 0.000 0.807 270 K N 3.102 123.466 120.400 -0.060 0.000 2.103 270 K HA -0.217 4.096 4.320 -0.011 0.000 0.207 270 K C 0.871 177.493 176.600 0.037 0.000 1.048 270 K CA 1.641 57.910 56.287 -0.029 0.000 0.930 270 K CB -0.226 32.251 32.500 -0.039 0.000 0.716 270 K HN 0.418 nan 8.250 nan 0.000 0.444 271 D N 0.536 120.956 120.400 0.033 0.000 2.350 271 D HA -0.110 4.524 4.640 -0.011 0.000 0.216 271 D C 0.503 176.892 176.300 0.148 0.000 0.968 271 D CA 1.054 55.102 54.000 0.080 0.000 0.894 271 D CB 0.231 41.057 40.800 0.044 0.000 0.909 271 D HN 0.471 nan 8.370 nan 0.000 0.520 272 E N -0.559 119.664 120.200 0.038 0.000 2.630 272 E HA 0.024 4.368 4.350 -0.011 0.000 0.218 272 E C 1.600 178.063 176.600 -0.228 0.000 0.977 272 E CA -0.072 56.233 56.400 -0.157 0.000 1.038 272 E CB 0.689 30.310 29.700 -0.132 0.000 1.051 272 E HN 0.064 nan 8.360 nan 0.000 0.487 273 S N 0.946 116.644 115.700 -0.003 0.000 2.400 273 S HA -0.252 4.211 4.470 -0.011 0.000 0.232 273 S C 1.826 176.434 174.600 0.013 0.000 1.025 273 S CA 1.622 59.869 58.200 0.078 0.000 0.993 273 S CB -0.786 62.545 63.200 0.218 0.000 0.808 273 S HN 0.583 nan 8.310 nan 0.000 0.478 274 H N 0.513 119.604 119.070 0.036 0.000 2.567 274 H HA 0.335 4.884 4.556 -0.011 0.000 0.276 274 H C 1.406 176.740 175.328 0.009 0.000 1.016 274 H CA 0.871 56.930 56.048 0.017 0.000 1.186 274 H CB -0.411 29.357 29.762 0.009 0.000 1.351 274 H HN 0.415 nan 8.280 nan 0.000 0.605 275 L N -0.434 120.577 121.223 -0.353 0.000 2.642 275 L HA 0.438 4.772 4.340 -0.011 0.000 0.233 275 L C 1.243 178.053 176.870 -0.100 0.000 1.077 275 L CA -0.057 54.642 54.840 -0.234 0.000 0.879 275 L CB 0.155 42.011 42.059 -0.339 0.000 1.151 275 L HN 0.315 nan 8.230 nan 0.000 0.495 276 A N 1.154 123.932 122.820 -0.070 0.000 2.425 276 A HA 0.524 4.837 4.320 -0.011 0.000 0.242 276 A C -0.456 177.165 177.584 0.063 0.000 1.077 276 A CA 0.222 52.269 52.037 0.017 0.000 0.781 276 A CB 0.238 19.231 19.000 -0.012 0.000 1.020 276 A HN 0.210 nan 8.150 nan 0.000 0.494 277 L N 1.277 122.612 121.223 0.188 0.000 2.406 277 L HA 0.372 4.705 4.340 -0.011 0.000 0.272 277 L C 0.095 177.068 176.870 0.172 0.000 0.980 277 L CA -0.301 54.615 54.840 0.125 0.000 0.831 277 L CB 1.879 44.065 42.059 0.211 0.000 1.253 277 L HN 0.950 nan 8.230 nan 0.000 0.406 278 E N 2.327 122.469 120.200 -0.096 0.000 2.319 278 E HA 0.573 4.916 4.350 -0.011 0.000 0.268 278 E C -1.460 174.692 176.600 -0.747 0.000 1.050 278 E CA -0.270 55.968 56.400 -0.270 0.000 0.878 278 E CB 1.132 30.707 29.700 -0.208 0.000 1.066 278 E HN 0.317 nan 8.360 nan 0.000 0.406 279 F N 0.383 119.924 119.950 -0.681 0.000 2.726 279 F HA 0.178 4.698 4.527 -0.011 0.000 0.324 279 F C 1.343 176.824 175.800 -0.531 0.000 1.140 279 F CA -0.775 56.827 58.000 -0.663 0.000 0.964 279 F CB 1.074 39.284 39.000 -1.318 0.000 1.399 279 F HN 0.534 nan 8.300 nan 0.000 0.491 280 E N 0.164 120.286 120.200 -0.131 0.000 2.110 280 E HA -0.225 4.119 4.350 -0.011 0.000 0.193 280 E C 0.229 176.774 176.600 -0.092 0.000 0.988 280 E CA 2.220 58.566 56.400 -0.089 0.000 0.804 280 E CB -0.006 29.698 29.700 0.006 0.000 0.745 280 E HN 0.728 nan 8.360 nan 0.000 0.458 281 D N -1.971 118.410 120.400 -0.033 0.000 2.556 281 D HA 0.130 4.764 4.640 -0.011 0.000 0.237 281 D C -0.114 176.255 176.300 0.115 0.000 1.296 281 D CA -0.416 53.608 54.000 0.041 0.000 0.807 281 D CB 0.084 40.970 40.800 0.143 0.000 1.084 281 D HN 0.165 nan 8.370 nan 0.000 0.510 282 F N -1.941 117.942 119.950 -0.112 0.000 2.773 282 F HA 0.717 5.238 4.527 -0.011 0.000 0.314 282 F C -2.009 173.719 175.800 -0.120 0.000 1.160 282 F CA -1.768 56.201 58.000 -0.052 0.000 0.920 282 F CB 0.820 39.961 39.000 0.236 0.000 1.323 282 F HN -0.277 nan 8.300 nan 0.000 0.457 283 F N 1.503 121.711 119.950 0.431 0.000 2.598 283 F HA 0.764 5.283 4.527 -0.013 0.000 0.327 283 F C -0.463 175.642 175.800 0.507 0.000 1.057 283 F CA -1.176 57.028 58.000 0.341 0.000 0.957 283 F CB 2.168 41.278 39.000 0.183 0.000 1.278 283 F HN 0.399 nan 8.300 nan 0.000 0.484 284 I N 3.271 124.217 120.570 0.625 0.000 2.468 284 I HA 0.336 4.499 4.170 -0.011 0.000 0.284 284 I C -1.067 175.156 176.117 0.177 0.000 1.038 284 I CA -0.341 61.187 61.300 0.381 0.000 1.083 284 I CB 1.488 39.754 38.000 0.444 0.000 1.223 284 I HN 0.363 nan 8.210 nan 0.000 0.443 285 I N 6.530 127.127 120.570 0.045 0.000 2.291 285 I HA 0.204 4.367 4.170 -0.011 0.000 0.292 285 I C 0.405 176.416 176.117 -0.176 0.000 1.064 285 I CA -0.370 60.902 61.300 -0.047 0.000 1.269 285 I CB 0.575 38.551 38.000 -0.040 0.000 1.418 285 I HN 0.519 nan 8.210 nan 0.000 0.485 286 Q N 6.968 126.631 119.800 -0.228 0.000 2.454 286 Q HA 0.200 4.534 4.340 -0.011 0.000 0.247 286 Q C -2.170 173.653 176.000 -0.295 0.000 1.028 286 Q CA -1.587 53.972 55.803 -0.408 0.000 0.910 286 Q CB 0.175 28.715 28.738 -0.331 0.000 1.276 286 Q HN 0.354 nan 8.270 nan 0.000 0.489 287 P HA -0.080 nan 4.420 nan 0.000 0.265 287 P C 0.170 177.344 177.300 -0.209 0.000 1.193 287 P CA 0.400 63.368 63.100 -0.218 0.000 0.765 287 P CB 0.466 31.973 31.700 -0.322 0.000 0.823 288 T N 0.485 114.951 114.554 -0.146 0.000 3.252 288 T HA 0.238 4.581 4.350 -0.011 0.000 0.250 288 T C 0.637 175.267 174.700 -0.118 0.000 1.123 288 T CA -0.002 62.035 62.100 -0.104 0.000 1.006 288 T CB -1.130 67.702 68.868 -0.060 0.000 0.992 288 T HN 0.401 nan 8.240 nan 0.000 0.547 289 I N -3.579 116.867 120.570 -0.208 0.000 3.174 289 I HA 0.765 4.929 4.170 -0.011 0.000 0.313 289 I C -1.115 174.761 176.117 -0.402 0.000 1.155 289 I CA -1.507 59.657 61.300 -0.226 0.000 0.977 289 I CB 2.289 40.187 38.000 -0.170 0.000 1.248 289 I HN -0.233 nan 8.210 nan 0.000 0.453 290 S N 2.095 117.617 115.700 -0.297 0.000 2.437 290 S HA 0.665 5.129 4.470 -0.011 0.000 0.305 290 S C -0.668 173.808 174.600 -0.206 0.000 1.109 290 S CA -0.428 57.595 58.200 -0.294 0.000 1.099 290 S CB 0.787 63.920 63.200 -0.112 0.000 1.004 290 S HN 0.355 nan 8.310 nan 0.000 0.475 291 F N 1.530 121.516 119.950 0.060 0.000 2.368 291 F HA 0.355 4.876 4.527 -0.011 0.000 0.315 291 F C 2.002 177.825 175.800 0.038 0.000 1.145 291 F CA -0.926 57.108 58.000 0.057 0.000 1.095 291 F CB 0.390 39.438 39.000 0.081 0.000 1.286 291 F HN 0.574 nan 8.300 nan 0.000 0.530 292 Q N -0.440 119.512 119.800 0.253 0.000 2.123 292 Q HA -0.013 4.320 4.340 -0.011 0.000 0.199 292 Q C -0.001 176.063 176.000 0.108 0.000 0.966 292 Q CA 1.314 57.193 55.803 0.127 0.000 0.845 292 Q CB -0.139 28.646 28.738 0.079 0.000 0.907 292 Q HN 0.568 nan 8.270 nan 0.000 0.439 293 T N 3.311 117.941 114.554 0.127 0.000 3.332 293 T HA 0.248 4.591 4.350 -0.011 0.000 0.385 293 T C -2.455 172.322 174.700 0.128 0.000 1.695 293 T CA -1.222 60.927 62.100 0.082 0.000 1.397 293 T CB 0.969 69.855 68.868 0.030 0.000 1.100 293 T HN 0.101 nan 8.240 nan 0.000 0.669 294 P HA 0.332 nan 4.420 nan 0.000 0.269 294 P C -0.579 176.735 177.300 0.022 0.000 1.215 294 P CA -0.443 62.754 63.100 0.162 0.000 0.780 294 P CB 1.073 32.836 31.700 0.105 0.000 0.898 295 K N 0.554 120.909 120.400 -0.075 0.000 2.400 295 K HA 0.414 4.728 4.320 -0.011 0.000 0.246 295 K C -0.815 175.491 176.600 -0.490 0.000 0.995 295 K CA -0.636 55.418 56.287 -0.389 0.000 0.840 295 K CB 0.823 32.929 32.500 -0.658 0.000 1.293 295 K HN 0.307 nan 8.250 nan 0.000 0.445 296 D N 0.746 120.853 120.400 -0.488 0.000 2.412 296 D HA 0.139 4.773 4.640 -0.011 0.000 0.224 296 D C -0.437 175.683 176.300 -0.299 0.000 1.093 296 D CA -0.276 53.568 54.000 -0.259 0.000 0.850 296 D CB 0.304 41.031 40.800 -0.123 0.000 1.046 296 D HN 0.467 nan 8.370 nan 0.000 0.507 297 Y N 1.526 121.869 120.300 0.073 0.000 2.553 297 Y HA 0.008 4.551 4.550 -0.011 0.000 0.303 297 Y C 2.398 178.510 175.900 0.353 0.000 1.194 297 Y CA 0.654 58.892 58.100 0.231 0.000 1.305 297 Y CB -0.055 38.539 38.460 0.223 0.000 1.045 297 Y HN 0.465 nan 8.280 nan 0.000 0.514 298 T N -2.579 112.175 114.554 0.332 0.000 3.088 298 T HA 0.046 4.390 4.350 -0.011 0.000 0.259 298 T C 0.298 175.206 174.700 0.346 0.000 1.122 298 T CA 0.226 62.499 62.100 0.288 0.000 1.095 298 T CB -0.013 68.927 68.868 0.120 0.000 0.930 298 T HN 0.099 nan 8.240 nan 0.000 0.508 299 L N 3.267 124.696 121.223 0.342 0.000 2.442 299 L HA 0.442 4.776 4.340 -0.011 0.000 0.261 299 L C 0.373 177.490 176.870 0.412 0.000 1.000 299 L CA -0.351 54.688 54.840 0.333 0.000 0.882 299 L CB 1.112 43.298 42.059 0.212 0.000 1.207 299 L HN 0.354 nan 8.230 nan 0.000 0.443 300 T N -0.038 114.741 114.554 0.375 0.000 2.663 300 T HA 0.002 4.345 4.350 -0.011 0.000 0.325 300 T C 1.150 175.835 174.700 -0.025 0.000 1.059 300 T CA 0.011 62.215 62.100 0.173 0.000 1.039 300 T CB 0.565 69.472 68.868 0.065 0.000 0.996 300 T HN 0.520 nan 8.240 nan 0.000 0.539 301 K N -0.214 120.022 120.400 -0.273 0.000 2.442 301 K HA 0.190 4.504 4.320 -0.011 0.000 0.198 301 K C 1.186 177.611 176.600 -0.292 0.000 1.042 301 K CA 0.819 56.935 56.287 -0.284 0.000 0.958 301 K CB -0.408 31.910 32.500 -0.303 0.000 0.766 301 K HN 0.603 nan 8.250 nan 0.000 0.474 302 L N 0.429 121.530 121.223 -0.203 0.000 2.984 302 L HA 0.152 4.485 4.340 -0.011 0.000 0.246 302 L C -0.219 176.652 176.870 0.002 0.000 1.268 302 L CA -0.257 54.505 54.840 -0.130 0.000 1.054 302 L CB -0.294 41.727 42.059 -0.064 0.000 1.393 302 L HN 0.378 nan 8.230 nan 0.000 0.532 303 H N -1.420 117.704 119.070 0.090 0.000 3.857 303 H HA -0.221 4.328 4.556 -0.011 0.000 0.214 303 H C 0.364 175.786 175.328 0.158 0.000 0.983 303 H CA 1.028 57.145 56.048 0.114 0.000 1.216 303 H CB -1.178 28.630 29.762 0.077 0.000 1.161 303 H HN 0.556 nan 8.280 nan 0.000 0.327 304 E N 2.271 122.635 120.200 0.274 0.000 2.498 304 E HA 0.114 4.458 4.350 -0.011 0.000 0.252 304 E C 0.688 177.558 176.600 0.450 0.000 1.025 304 E CA 0.185 56.786 56.400 0.335 0.000 0.938 304 E CB 0.586 30.507 29.700 0.369 0.000 0.947 304 E HN 0.104 nan 8.360 nan 0.000 0.478 305 K N 2.139 122.707 120.400 0.280 0.000 2.270 305 K HA 0.286 4.600 4.320 -0.011 0.000 0.276 305 K C -0.229 176.278 176.600 -0.154 0.000 1.023 305 K CA -0.140 56.235 56.287 0.147 0.000 0.955 305 K CB 1.161 33.691 32.500 0.050 0.000 0.975 305 K HN 0.508 nan 8.250 nan 0.000 0.471 306 G N 3.194 111.744 108.800 -0.417 0.000 2.416 306 G HA2 0.385 4.338 3.960 -0.011 0.000 0.329 306 G HA3 0.385 4.338 3.960 -0.011 0.000 0.329 306 G C -1.196 173.367 174.900 -0.562 0.000 1.173 306 G CA -0.625 43.750 45.100 -1.209 0.000 0.929 306 G HN 0.499 nan 8.290 nan 0.000 0.475 307 Q N 1.007 120.482 119.800 -0.541 0.000 2.266 307 Q HA 0.322 4.655 4.340 -0.011 0.000 0.261 307 Q C 0.105 175.978 176.000 -0.211 0.000 0.985 307 Q CA -0.572 55.061 55.803 -0.283 0.000 0.873 307 Q CB 2.581 31.176 28.738 -0.238 0.000 1.306 307 Q HN 0.532 nan 8.270 nan 0.000 0.447 308 K N 0.215 120.540 120.400 -0.125 0.000 2.284 308 K HA 0.458 4.772 4.320 -0.011 0.000 0.243 308 K C 0.002 176.541 176.600 -0.102 0.000 1.075 308 K CA -0.369 55.870 56.287 -0.080 0.000 0.868 308 K CB 0.422 32.899 32.500 -0.039 0.000 1.157 308 K HN 0.272 nan 8.250 nan 0.000 0.512 309 V N -0.372 119.490 119.914 -0.088 0.000 3.141 309 V HA 0.373 4.487 4.120 -0.011 0.000 0.312 309 V C -0.790 175.271 176.094 -0.056 0.000 1.157 309 V CA -1.329 60.883 62.300 -0.146 0.000 1.041 309 V CB 1.774 33.417 31.823 -0.300 0.000 1.071 309 V HN 0.888 nan 8.190 nan 0.000 0.441 310 A N 2.661 125.457 122.820 -0.041 0.000 2.488 310 A HA 0.398 4.712 4.320 -0.011 0.000 0.249 310 A C -1.290 176.352 177.584 0.096 0.000 1.083 310 A CA -0.827 51.234 52.037 0.041 0.000 0.768 310 A CB -0.201 18.843 19.000 0.073 0.000 1.017 310 A HN 0.705 nan 8.150 nan 0.000 0.496 311 P HA -0.034 nan 4.420 nan 0.000 0.261 311 P C -0.383 176.977 177.300 0.100 0.000 1.297 311 P CA 0.901 64.058 63.100 0.095 0.000 0.757 311 P CB 0.131 31.866 31.700 0.057 0.000 1.149 312 D N -1.398 119.075 120.400 0.122 0.000 2.712 312 D HA 0.095 4.729 4.640 -0.011 0.000 0.300 312 D C -0.192 176.195 176.300 0.146 0.000 1.521 312 D CA -0.424 53.638 54.000 0.104 0.000 0.790 312 D CB -0.015 40.829 40.800 0.073 0.000 1.155 312 D HN 0.087 nan 8.370 nan 0.000 0.456 313 F N 2.463 122.419 119.950 0.011 0.000 2.418 313 F HA 0.329 4.848 4.527 -0.013 0.000 0.341 313 F C 0.311 176.111 175.800 0.000 0.000 1.120 313 F CA -0.176 57.824 58.000 -0.001 0.000 1.232 313 F CB 1.029 40.005 39.000 -0.040 0.000 1.175 313 F HN -0.242 nan 8.300 nan 0.000 0.569 314 E N 4.612 124.277 120.200 -0.891 0.000 2.829 314 E HA 0.113 4.457 4.350 -0.011 0.000 0.350 314 E C -2.169 173.981 176.600 -0.750 0.000 1.119 314 E CA -0.458 55.555 56.400 -0.645 0.000 0.764 314 E CB -0.397 29.136 29.700 -0.278 0.000 1.576 314 E HN 0.468 nan 8.360 nan 0.000 0.379 315 Y N 2.668 122.275 120.300 -1.155 0.000 2.650 315 Y HA 0.468 5.011 4.550 -0.013 0.000 0.342 315 Y C -0.480 175.374 175.900 -0.077 0.000 1.110 315 Y CA 0.018 57.800 58.100 -0.532 0.000 1.438 315 Y CB 0.315 38.599 38.460 -0.292 0.000 1.181 315 Y HN 0.387 nan 8.280 nan 0.000 0.526 316 S N 2.721 118.374 115.700 -0.078 0.000 2.595 316 S HA 0.369 4.832 4.470 -0.011 0.000 0.281 316 S C 0.140 174.440 174.600 -0.501 0.000 1.117 316 S CA -0.273 57.853 58.200 -0.123 0.000 0.873 316 S CB 1.022 64.160 63.200 -0.103 0.000 1.108 316 S HN 0.665 nan 8.310 nan 0.000 0.477 317 S N 2.324 117.448 115.700 -0.960 0.000 2.954 317 S HA 0.078 4.542 4.470 -0.011 0.000 0.234 317 S C 0.787 175.090 174.600 -0.495 0.000 0.978 317 S CA 0.301 57.652 58.200 -1.416 0.000 1.045 317 S CB -0.532 61.921 63.200 -1.245 0.000 0.807 317 S HN 0.816 nan 8.310 nan 0.000 0.508 318 H N 2.273 121.134 119.070 -0.348 0.000 2.545 318 H HA 0.179 4.728 4.556 -0.011 0.000 0.251 318 H C 0.790 176.164 175.328 0.077 0.000 0.934 318 H CA 1.050 57.029 56.048 -0.115 0.000 1.116 318 H CB 0.052 29.589 29.762 -0.376 0.000 1.439 318 H HN 0.628 nan 8.280 nan 0.000 0.445 319 N N 1.207 120.034 118.700 0.212 0.000 2.321 319 N HA -0.017 4.717 4.740 -0.011 0.000 0.242 319 N C -0.372 175.278 175.510 0.233 0.000 1.141 319 N CA -0.304 52.898 53.050 0.253 0.000 0.864 319 N CB -0.513 38.080 38.487 0.177 0.000 1.100 319 N HN 0.066 nan 8.380 nan 0.000 0.510 320 N N 1.093 119.857 118.700 0.106 0.000 2.479 320 N HA 0.038 4.771 4.740 -0.011 0.000 0.257 320 N C 0.185 175.833 175.510 0.230 0.000 1.232 320 N CA 0.035 53.149 53.050 0.106 0.000 0.920 320 N CB 0.408 38.727 38.487 -0.280 0.000 1.105 320 N HN 0.077 nan 8.380 nan 0.000 0.444 321 N N 2.090 120.956 118.700 0.276 0.000 2.375 321 N HA 0.005 4.739 4.740 -0.011 0.000 0.220 321 N C -0.797 174.856 175.510 0.240 0.000 1.170 321 N CA 0.221 53.432 53.050 0.268 0.000 0.833 321 N CB -0.288 38.341 38.487 0.237 0.000 1.069 321 N HN 0.671 nan 8.380 nan 0.000 0.479 322 Q N -1.583 118.331 119.800 0.190 0.000 2.616 322 Q HA 0.280 4.614 4.340 -0.011 0.000 0.254 322 Q C -1.857 174.123 176.000 -0.034 0.000 0.975 322 Q CA -0.908 55.009 55.803 0.189 0.000 0.976 322 Q CB 0.444 29.264 28.738 0.135 0.000 1.594 322 Q HN -0.032 nan 8.270 nan 0.000 0.425 323 W N 1.392 122.740 121.300 0.080 0.000 3.205 323 W HA 0.762 5.428 4.660 0.009 0.000 0.336 323 W C -0.995 175.560 176.519 0.061 0.000 1.171 323 W CA -0.897 56.488 57.345 0.067 0.000 1.035 323 W CB 1.184 30.667 29.460 0.038 0.000 1.500 323 W HN 0.534 nan 8.180 nan 0.000 0.602 324 L N 2.215 123.618 121.223 0.300 0.000 2.485 324 L HA 0.283 4.617 4.340 -0.011 0.000 0.260 324 L C 0.155 177.099 176.870 0.124 0.000 0.998 324 L CA -0.873 54.064 54.840 0.161 0.000 0.883 324 L CB 0.844 42.962 42.059 0.097 0.000 1.196 324 L HN 0.462 nan 8.230 nan 0.000 0.443 325 E N 2.607 122.867 120.200 0.101 0.000 2.438 325 E HA 0.067 4.410 4.350 -0.011 0.000 0.261 325 E C -2.045 174.574 176.600 0.031 0.000 1.103 325 E CA -1.354 55.082 56.400 0.060 0.000 0.959 325 E CB 0.491 30.217 29.700 0.045 0.000 0.958 325 E HN 0.215 nan 8.360 nan 0.000 0.447 326 P HA -0.303 nan 4.420 nan 0.000 0.212 326 P C 0.960 178.257 177.300 -0.005 0.000 1.174 326 P CA 2.182 65.283 63.100 0.001 0.000 0.934 326 P CB -0.176 31.526 31.700 0.004 0.000 0.791 327 D N -0.691 119.711 120.400 0.002 0.000 2.191 327 D HA -0.250 4.383 4.640 -0.011 0.000 0.195 327 D C 1.209 177.509 176.300 -0.000 0.000 1.003 327 D CA 1.525 55.526 54.000 0.001 0.000 0.867 327 D CB -1.133 39.670 40.800 0.006 0.000 0.926 327 D HN 0.226 nan 8.370 nan 0.000 0.450 328 D N 0.559 120.962 120.400 0.005 0.000 2.117 328 D HA -0.100 4.533 4.640 -0.011 0.000 0.198 328 D C 2.320 178.612 176.300 -0.013 0.000 0.982 328 D CA 0.338 54.341 54.000 0.006 0.000 0.828 328 D CB -0.390 40.423 40.800 0.022 0.000 0.967 328 D HN 0.207 nan 8.370 nan 0.000 0.464 329 L N 1.238 122.440 121.223 -0.035 0.000 1.990 329 L HA -0.178 4.156 4.340 -0.011 0.000 0.213 329 L C 2.279 179.117 176.870 -0.054 0.000 1.072 329 L CA 1.509 56.304 54.840 -0.075 0.000 0.755 329 L CB -0.807 41.185 42.059 -0.112 0.000 0.889 329 L HN 0.008 nan 8.230 nan 0.000 0.432 330 L N -0.466 120.736 121.223 -0.035 0.000 2.189 330 L HA -0.264 4.069 4.340 -0.011 0.000 0.214 330 L C 2.037 178.898 176.870 -0.015 0.000 1.097 330 L CA 1.302 56.128 54.840 -0.022 0.000 0.764 330 L CB -0.684 41.367 42.059 -0.013 0.000 0.900 330 L HN 0.313 nan 8.230 nan 0.000 0.436 331 K N 0.346 120.738 120.400 -0.012 0.000 2.665 331 K HA 0.135 4.449 4.320 -0.011 0.000 0.196 331 K C -0.347 176.251 176.600 -0.004 0.000 1.021 331 K CA 0.367 56.651 56.287 -0.005 0.000 1.066 331 K CB -0.104 32.396 32.500 0.001 0.000 0.849 331 K HN 0.260 nan 8.250 nan 0.000 0.500 332 L N 0.593 121.810 121.223 -0.010 0.000 2.549 332 L HA 0.302 4.636 4.340 -0.011 0.000 0.259 332 L C -0.574 176.292 176.870 -0.008 0.000 0.934 332 L CA -0.765 54.072 54.840 -0.005 0.000 0.865 332 L CB 1.851 43.907 42.059 -0.004 0.000 1.352 332 L HN 0.004 nan 8.230 nan 0.000 0.410 333 L N 0.000 121.225 121.223 0.004 0.000 2.949 333 L HA 0.000 4.333 4.340 -0.011 0.000 0.249 333 L CA 0.000 54.845 54.840 0.008 0.000 0.813 333 L CB 0.000 42.068 42.059 0.015 0.000 0.961 333 L HN 0.000 nan 8.230 nan 0.000 0.502