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 2gn9_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 0.000 175.985 176.000 -0.025 0.000 1.003 5 Q CA 0.000 55.793 55.803 -0.016 0.000 1.022 5 Q CB 0.000 28.731 28.738 -0.011 0.000 1.108 6 N N 2.021 120.702 118.700 -0.031 0.000 2.357 6 N HA 0.200 4.935 4.740 -0.008 0.000 0.257 6 N C 0.309 175.789 175.510 -0.050 0.000 1.250 6 N CA 1.225 54.248 53.050 -0.044 0.000 0.862 6 N CB 0.356 38.809 38.487 -0.057 0.000 1.066 6 N HN 0.565 nan 8.380 nan 0.000 0.468 7 M N -1.109 118.461 119.600 -0.051 0.000 2.843 7 M HA 0.410 4.886 4.480 -0.008 0.000 0.273 7 M C -1.283 174.984 176.300 -0.055 0.000 1.286 7 M CA -0.847 54.421 55.300 -0.053 0.000 0.807 7 M CB 1.124 33.698 32.600 -0.044 0.000 1.684 7 M HN 0.003 nan 8.290 nan 0.000 0.458 8 L N 2.395 123.586 121.223 -0.055 0.000 3.073 8 L HA 0.260 4.595 4.340 -0.008 0.000 0.242 8 L C -0.397 176.449 176.870 -0.040 0.000 1.317 8 L CA -0.147 54.663 54.840 -0.049 0.000 1.081 8 L CB -0.656 41.372 42.059 -0.052 0.000 1.456 8 L HN 0.707 nan 8.230 nan 0.000 0.525 9 D N -0.122 120.256 120.400 -0.036 0.000 2.648 9 D HA -0.196 4.439 4.640 -0.008 0.000 0.229 9 D C 0.029 176.315 176.300 -0.023 0.000 1.119 9 D CA 0.235 54.218 54.000 -0.028 0.000 0.850 9 D CB 0.329 41.114 40.800 -0.025 0.000 1.169 9 D HN 0.294 nan 8.370 nan 0.000 0.489 10 N N 2.021 120.709 118.700 -0.019 0.000 2.689 10 N HA -0.239 4.496 4.740 -0.008 0.000 0.263 10 N C -0.634 174.867 175.510 -0.014 0.000 0.987 10 N CA 0.831 53.873 53.050 -0.013 0.000 0.782 10 N CB -0.852 37.629 38.487 -0.010 0.000 0.903 10 N HN 0.692 nan 8.380 nan 0.000 0.547 11 Q N -0.342 119.448 119.800 -0.016 0.000 2.394 11 Q HA 0.377 4.712 4.340 -0.008 0.000 0.273 11 Q C -0.419 175.574 176.000 -0.012 0.000 1.089 11 Q CA -0.622 55.171 55.803 -0.017 0.000 0.812 11 Q CB 1.842 30.566 28.738 -0.023 0.000 1.353 11 Q HN 0.063 nan 8.270 nan 0.000 0.438 12 T N 2.605 117.152 114.554 -0.012 0.000 2.743 12 T HA 0.482 4.827 4.350 -0.008 0.000 0.293 12 T C -0.077 174.613 174.700 -0.016 0.000 0.945 12 T CA -0.127 61.967 62.100 -0.011 0.000 1.030 12 T CB 0.047 68.909 68.868 -0.011 0.000 0.912 12 T HN 0.293 nan 8.240 nan 0.000 0.483 13 I N 3.694 124.261 120.570 -0.005 0.000 2.474 13 I HA 0.539 4.705 4.170 -0.008 0.000 0.294 13 I C -0.618 175.493 176.117 -0.009 0.000 1.005 13 I CA -0.978 60.329 61.300 0.011 0.000 1.113 13 I CB 2.071 40.117 38.000 0.076 0.000 1.289 13 I HN 0.369 nan 8.210 nan 0.000 0.436 14 L N 7.380 128.580 121.223 -0.038 0.000 2.381 14 L HA 0.650 4.985 4.340 -0.008 0.000 0.274 14 L C -1.384 175.450 176.870 -0.061 0.000 0.988 14 L CA -0.537 54.261 54.840 -0.070 0.000 0.824 14 L CB 1.962 43.936 42.059 -0.143 0.000 1.263 14 L HN 0.610 nan 8.230 nan 0.000 0.410 15 I N 4.438 124.986 120.570 -0.037 0.000 2.389 15 I HA 0.377 4.542 4.170 -0.008 0.000 0.288 15 I C -0.012 176.124 176.117 0.031 0.000 0.999 15 I CA -0.247 61.023 61.300 -0.051 0.000 1.129 15 I CB 1.933 39.874 38.000 -0.097 0.000 1.288 15 I HN 0.757 nan 8.210 nan 0.000 0.444 16 T N 2.830 117.419 114.554 0.058 0.000 2.814 16 T HA 0.447 4.792 4.350 -0.008 0.000 0.297 16 T C 0.882 175.651 174.700 0.116 0.000 0.956 16 T CA 0.221 62.428 62.100 0.178 0.000 1.123 16 T CB 1.068 70.099 68.868 0.271 0.000 0.902 16 T HN 1.283 nan 8.240 nan 0.000 0.528 17 G N 2.226 111.116 108.800 0.149 0.000 2.272 17 G HA2 -0.108 3.847 3.960 -0.008 0.000 0.280 17 G HA3 -0.108 3.847 3.960 -0.008 0.000 0.280 17 G C 0.644 175.598 174.900 0.090 0.000 1.067 17 G CA -0.194 44.964 45.100 0.096 0.000 0.902 17 G HN 1.470 nan 8.290 nan 0.000 0.500 18 G N -1.141 107.712 108.800 0.088 0.000 3.383 18 G HA2 0.367 4.322 3.960 -0.008 0.000 0.251 18 G HA3 0.367 4.322 3.960 -0.008 0.000 0.251 18 G C 0.930 175.875 174.900 0.075 0.000 1.203 18 G CA 1.165 46.312 45.100 0.078 0.000 0.852 18 G HN 0.552 nan 8.290 nan 0.000 0.531 19 T N -0.320 114.293 114.554 0.099 0.000 3.069 19 T HA 0.388 4.733 4.350 -0.008 0.000 0.252 19 T C 1.370 176.138 174.700 0.113 0.000 1.053 19 T CA 0.539 62.707 62.100 0.113 0.000 0.964 19 T CB 0.152 69.091 68.868 0.119 0.000 1.005 19 T HN 0.346 nan 8.240 nan 0.000 0.532 20 G N -0.404 108.465 108.800 0.116 0.000 2.990 20 G HA2 0.442 4.397 3.960 -0.008 0.000 0.208 20 G HA3 0.442 4.397 3.960 -0.008 0.000 0.208 20 G C 0.962 175.949 174.900 0.145 0.000 1.334 20 G CA 0.287 45.460 45.100 0.121 0.000 1.024 20 G HN 0.086 nan 8.290 nan 0.000 0.574 21 S N -1.107 114.683 115.700 0.150 0.000 2.492 21 S HA -0.245 4.220 4.470 -0.008 0.000 0.234 21 S C 2.095 176.815 174.600 0.199 0.000 1.050 21 S CA 2.391 60.691 58.200 0.168 0.000 1.203 21 S CB -0.716 62.587 63.200 0.172 0.000 1.161 21 S HN 0.531 nan 8.310 nan 0.000 0.417 22 F N 2.014 122.028 119.950 0.108 0.000 2.087 22 F HA -0.056 4.466 4.527 -0.008 0.000 0.299 22 F C 2.279 178.164 175.800 0.141 0.000 1.100 22 F CA 2.021 60.098 58.000 0.127 0.000 1.226 22 F CB -1.182 37.874 39.000 0.093 0.000 0.983 22 F HN 0.346 nan 8.300 nan 0.000 0.479 23 G N 0.200 109.134 108.800 0.225 0.000 2.514 23 G HA2 -0.330 3.626 3.960 -0.008 0.000 0.217 23 G HA3 -0.330 3.626 3.960 -0.008 0.000 0.217 23 G C 1.755 176.701 174.900 0.077 0.000 1.198 23 G CA 1.160 46.337 45.100 0.127 0.000 0.780 23 G HN 0.371 nan 8.290 nan 0.000 0.565 24 K N -0.604 119.863 120.400 0.111 0.000 2.113 24 K HA -0.150 4.166 4.320 -0.008 0.000 0.208 24 K C 2.571 179.296 176.600 0.209 0.000 1.047 24 K CA 1.270 57.671 56.287 0.190 0.000 0.928 24 K CB -0.496 32.163 32.500 0.265 0.000 0.716 24 K HN 0.396 nan 8.250 nan 0.000 0.446 25 C N 0.393 119.744 119.300 0.085 0.000 2.466 25 C HA -0.072 4.383 4.460 -0.008 0.000 0.278 25 C C 2.431 177.395 174.990 -0.043 0.000 1.288 25 C CA 0.186 59.216 59.018 0.020 0.000 1.722 25 C CB -0.997 26.723 27.740 -0.033 0.000 2.017 25 C HN 0.500 nan 8.230 nan 0.000 0.488 26 F N 1.194 120.941 119.950 -0.339 0.000 2.134 26 F HA -0.059 4.464 4.527 -0.008 0.000 0.299 26 F C 2.094 177.809 175.800 -0.141 0.000 1.097 26 F CA 2.143 59.934 58.000 -0.349 0.000 1.264 26 F CB -0.355 38.295 39.000 -0.583 0.000 1.001 26 F HN 0.084 nan 8.300 nan 0.000 0.479 27 V N 0.871 120.864 119.914 0.131 0.000 2.407 27 V HA -0.288 3.827 4.120 -0.008 0.000 0.248 27 V C 2.455 178.593 176.094 0.074 0.000 1.055 27 V CA 2.123 64.458 62.300 0.058 0.000 1.049 27 V CB -0.786 31.003 31.823 -0.058 0.000 0.662 27 V HN 0.286 nan 8.190 nan 0.000 0.455 28 R N 1.506 122.113 120.500 0.177 0.000 2.057 28 R HA -0.137 4.198 4.340 -0.008 0.000 0.229 28 R C 2.201 178.494 176.300 -0.012 0.000 1.136 28 R CA 2.088 58.294 56.100 0.177 0.000 0.952 28 R CB -0.784 29.607 30.300 0.151 0.000 0.848 28 R HN 0.394 nan 8.270 nan 0.000 0.430 29 K N -0.247 120.091 120.400 -0.104 0.000 2.113 29 K HA -0.067 4.248 4.320 -0.008 0.000 0.208 29 K C 1.792 178.251 176.600 -0.234 0.000 1.047 29 K CA 1.826 58.009 56.287 -0.173 0.000 0.928 29 K CB -0.438 31.929 32.500 -0.222 0.000 0.716 29 K HN 0.118 nan 8.250 nan 0.000 0.446 30 V N 0.756 120.457 119.914 -0.354 0.000 2.379 30 V HA -0.163 3.952 4.120 -0.008 0.000 0.245 30 V C 2.222 178.217 176.094 -0.165 0.000 1.044 30 V CA 1.556 63.652 62.300 -0.339 0.000 1.036 30 V CB -0.325 31.199 31.823 -0.499 0.000 0.664 30 V HN 0.297 nan 8.190 nan 0.000 0.453 31 L N -0.336 120.828 121.223 -0.097 0.000 2.046 31 L HA -0.175 4.160 4.340 -0.008 0.000 0.208 31 L C 2.342 179.191 176.870 -0.034 0.000 1.077 31 L CA 1.590 56.411 54.840 -0.031 0.000 0.747 31 L CB -0.678 41.404 42.059 0.039 0.000 0.896 31 L HN 0.325 nan 8.230 nan 0.000 0.432 32 D N -0.583 119.791 120.400 -0.043 0.000 2.097 32 D HA -0.138 4.497 4.640 -0.008 0.000 0.197 32 D C 2.120 178.389 176.300 -0.052 0.000 0.984 32 D CA 2.022 55.996 54.000 -0.042 0.000 0.826 32 D CB -0.116 40.657 40.800 -0.044 0.000 0.973 32 D HN 0.361 nan 8.370 nan 0.000 0.460 33 T N -2.767 111.741 114.554 -0.075 0.000 3.069 33 T HA 0.152 4.498 4.350 -0.008 0.000 0.252 33 T C 0.748 175.403 174.700 -0.074 0.000 1.053 33 T CA 0.043 62.099 62.100 -0.073 0.000 0.964 33 T CB 0.080 68.898 68.868 -0.083 0.000 1.005 33 T HN 0.128 nan 8.240 nan 0.000 0.532 34 T N -0.468 114.037 114.554 -0.080 0.000 2.864 34 T HA 0.567 4.912 4.350 -0.008 0.000 0.299 34 T C -1.248 173.420 174.700 -0.054 0.000 1.166 34 T CA -0.958 61.098 62.100 -0.072 0.000 1.007 34 T CB 1.772 70.583 68.868 -0.094 0.000 1.219 34 T HN -0.029 nan 8.240 nan 0.000 0.506 35 N N 0.746 119.421 118.700 -0.043 0.000 3.044 35 N HA 0.546 5.281 4.740 -0.008 0.000 0.254 35 N C -0.660 174.833 175.510 -0.028 0.000 1.253 35 N CA -0.461 52.571 53.050 -0.030 0.000 0.944 35 N CB 0.311 38.785 38.487 -0.023 0.000 1.217 35 N HN 0.965 nan 8.380 nan 0.000 0.498 36 A N 2.195 124.997 122.820 -0.030 0.000 2.290 36 A HA 0.284 4.600 4.320 -0.008 0.000 0.310 36 A C 1.426 179.003 177.584 -0.012 0.000 1.202 36 A CA -0.674 51.348 52.037 -0.024 0.000 0.837 36 A CB 0.671 19.653 19.000 -0.029 0.000 1.139 36 A HN 0.661 nan 8.150 nan 0.000 0.509 37 K N 1.358 121.754 120.400 -0.008 0.000 2.044 37 K HA -0.238 4.077 4.320 -0.008 0.000 0.224 37 K C 0.689 177.293 176.600 0.007 0.000 1.056 37 K CA 2.479 58.766 56.287 0.001 0.000 0.962 37 K CB -0.172 32.329 32.500 0.002 0.000 0.730 37 K HN 0.850 nan 8.250 nan 0.000 0.453 38 K N -1.368 119.035 120.400 0.005 0.000 2.548 38 K HA 0.463 4.778 4.320 -0.008 0.000 0.282 38 K C -1.214 175.384 176.600 -0.003 0.000 1.006 38 K CA -0.904 55.388 56.287 0.009 0.000 0.892 38 K CB 1.440 33.956 32.500 0.025 0.000 1.499 38 K HN 0.010 nan 8.250 nan 0.000 0.433 39 I N 2.026 122.586 120.570 -0.017 0.000 2.512 39 I HA 0.351 4.517 4.170 -0.008 0.000 0.287 39 I C -0.878 175.186 176.117 -0.088 0.000 1.069 39 I CA -0.929 60.347 61.300 -0.040 0.000 1.056 39 I CB 1.901 39.872 38.000 -0.049 0.000 1.229 39 I HN 0.497 nan 8.210 nan 0.000 0.429 40 I N 6.520 127.047 120.570 -0.070 0.000 2.336 40 I HA 0.331 4.497 4.170 -0.008 0.000 0.292 40 I C -0.278 175.776 176.117 -0.105 0.000 0.991 40 I CA -0.838 60.421 61.300 -0.068 0.000 1.227 40 I CB 1.826 39.776 38.000 -0.083 0.000 1.366 40 I HN 0.173 nan 8.210 nan 0.000 0.466 41 V N 7.300 127.096 119.914 -0.196 0.000 2.370 41 V HA 0.183 4.298 4.120 -0.008 0.000 0.279 41 V C -0.875 175.285 176.094 0.111 0.000 1.029 41 V CA -0.480 61.733 62.300 -0.145 0.000 0.870 41 V CB 1.223 32.784 31.823 -0.436 0.000 0.984 41 V HN 0.469 nan 8.190 nan 0.000 0.451 42 Y N 5.685 125.993 120.300 0.014 0.000 2.402 42 Y HA 0.648 5.194 4.550 -0.008 0.000 0.332 42 Y C 0.255 176.208 175.900 0.087 0.000 0.960 42 Y CA -0.145 57.995 58.100 0.067 0.000 1.228 42 Y CB 1.280 39.737 38.460 -0.003 0.000 1.120 42 Y HN 0.749 nan 8.280 nan 0.000 0.491 43 S N 4.068 119.687 115.700 -0.135 0.000 2.615 43 S HA 0.529 4.995 4.470 -0.008 0.000 0.269 43 S C -0.039 174.487 174.600 -0.124 0.000 1.161 43 S CA -1.125 57.031 58.200 -0.073 0.000 0.817 43 S CB 1.982 65.210 63.200 0.046 0.000 1.131 43 S HN 0.699 nan 8.310 nan 0.000 0.467 44 R N 0.083 120.546 120.500 -0.061 0.000 2.080 44 R HA 0.184 4.519 4.340 -0.008 0.000 0.222 44 R C -0.207 176.081 176.300 -0.021 0.000 1.107 44 R CA 0.714 56.784 56.100 -0.049 0.000 0.980 44 R CB -0.387 29.901 30.300 -0.020 0.000 0.879 44 R HN 0.680 nan 8.270 nan 0.000 0.439 45 D N 1.732 122.132 120.400 -0.000 0.000 2.371 45 D HA -0.057 4.578 4.640 -0.008 0.000 0.256 45 D C 0.892 177.193 176.300 0.002 0.000 1.193 45 D CA 0.045 54.047 54.000 0.004 0.000 0.881 45 D CB 0.959 41.767 40.800 0.015 0.000 1.143 45 D HN 0.290 nan 8.370 nan 0.000 0.473 46 E N 3.451 123.644 120.200 -0.010 0.000 2.107 46 E HA -0.185 4.160 4.350 -0.008 0.000 0.191 46 E C 1.861 178.442 176.600 -0.032 0.000 0.982 46 E CA 0.258 56.643 56.400 -0.024 0.000 0.809 46 E CB -0.202 29.482 29.700 -0.028 0.000 0.756 46 E HN 0.432 nan 8.360 nan 0.000 0.459 47 L N 1.661 122.873 121.223 -0.019 0.000 1.970 47 L HA -0.173 4.163 4.340 -0.008 0.000 0.212 47 L C 2.219 179.080 176.870 -0.015 0.000 1.071 47 L CA 2.080 56.909 54.840 -0.017 0.000 0.751 47 L CB -0.374 41.682 42.059 -0.005 0.000 0.889 47 L HN -0.053 nan 8.230 nan 0.000 0.432 48 K N -0.936 119.467 120.400 0.006 0.000 2.103 48 K HA -0.194 4.122 4.320 -0.008 0.000 0.207 48 K C 2.131 178.737 176.600 0.010 0.000 1.048 48 K CA 1.721 58.024 56.287 0.026 0.000 0.930 48 K CB -0.218 32.312 32.500 0.051 0.000 0.716 48 K HN 0.549 nan 8.250 nan 0.000 0.444 49 Q N 0.156 119.948 119.800 -0.013 0.000 2.119 49 Q HA -0.127 4.209 4.340 -0.008 0.000 0.201 49 Q C 2.366 178.169 176.000 -0.328 0.000 0.972 49 Q CA 1.805 57.556 55.803 -0.086 0.000 0.847 49 Q CB -0.041 28.689 28.738 -0.012 0.000 0.903 49 Q HN 0.381 nan 8.270 nan 0.000 0.433 50 S N 0.664 116.242 115.700 -0.203 0.000 2.371 50 S HA -0.108 4.358 4.470 -0.008 0.000 0.224 50 S C 1.420 175.927 174.600 -0.154 0.000 1.029 50 S CA 0.715 58.789 58.200 -0.210 0.000 0.978 50 S CB -0.193 62.935 63.200 -0.120 0.000 0.833 50 S HN 0.295 nan 8.310 nan 0.000 0.466 51 E N 0.251 120.405 120.200 -0.076 0.000 2.438 51 E HA 0.167 4.512 4.350 -0.008 0.000 0.192 51 E C 1.243 177.866 176.600 0.038 0.000 1.110 51 E CA 0.167 56.559 56.400 -0.012 0.000 0.893 51 E CB -0.153 29.556 29.700 0.015 0.000 0.990 51 E HN 0.680 nan 8.360 nan 0.000 0.490 52 M N -1.099 118.488 119.600 -0.023 0.000 2.532 52 M HA 0.195 4.670 4.480 -0.008 0.000 0.244 52 M C 1.860 178.218 176.300 0.097 0.000 1.390 52 M CA 0.449 55.822 55.300 0.122 0.000 1.132 52 M CB 0.469 33.151 32.600 0.138 0.000 1.466 52 M HN 0.122 nan 8.290 nan 0.000 0.550 53 A N 1.090 123.709 122.820 -0.335 0.000 1.969 53 A HA -0.096 4.219 4.320 -0.008 0.000 0.218 53 A C 1.929 179.524 177.584 0.018 0.000 1.169 53 A CA 1.598 53.464 52.037 -0.285 0.000 0.635 53 A CB -0.550 18.104 19.000 -0.576 0.000 0.810 53 A HN 0.596 nan 8.150 nan 0.000 0.445 54 M N -1.456 118.147 119.600 0.004 0.000 2.115 54 M HA -0.089 4.386 4.480 -0.008 0.000 0.261 54 M C 2.184 178.544 176.300 0.101 0.000 1.079 54 M CA 1.731 57.055 55.300 0.039 0.000 1.143 54 M CB -0.568 32.037 32.600 0.009 0.000 1.332 54 M HN 0.551 nan 8.290 nan 0.000 0.421 55 E N 0.213 120.499 120.200 0.144 0.000 2.169 55 E HA -0.235 4.110 4.350 -0.008 0.000 0.202 55 E C 1.444 178.096 176.600 0.087 0.000 1.016 55 E CA 1.758 58.243 56.400 0.141 0.000 0.817 55 E CB 0.087 29.948 29.700 0.269 0.000 0.736 55 E HN 0.418 nan 8.360 nan 0.000 0.462 56 F N -0.507 119.485 119.950 0.070 0.000 2.553 56 F HA 0.180 4.702 4.527 -0.008 0.000 0.282 56 F C 1.126 176.969 175.800 0.072 0.000 1.089 56 F CA 0.455 58.507 58.000 0.086 0.000 1.411 56 F CB -0.346 38.741 39.000 0.145 0.000 1.125 56 F HN -0.083 nan 8.300 nan 0.000 0.610 57 N N 1.551 120.411 118.700 0.266 0.000 2.708 57 N HA -0.245 4.491 4.740 -0.008 0.000 0.251 57 N C -0.880 174.722 175.510 0.153 0.000 1.017 57 N CA 0.649 53.794 53.050 0.157 0.000 0.742 57 N CB -1.183 37.357 38.487 0.089 0.000 0.943 57 N HN 0.255 nan 8.380 nan 0.000 0.539 58 D N -0.987 119.538 120.400 0.208 0.000 2.256 58 D HA 0.334 4.969 4.640 -0.008 0.000 0.240 58 D C -1.610 174.770 176.300 0.133 0.000 1.062 58 D CA -2.055 52.041 54.000 0.159 0.000 0.832 58 D CB 1.516 42.428 40.800 0.187 0.000 1.135 58 D HN 0.031 nan 8.370 nan 0.000 0.484 59 P HA -0.025 nan 4.420 nan 0.000 0.221 59 P C 0.661 178.003 177.300 0.069 0.000 1.145 59 P CA 0.837 63.983 63.100 0.076 0.000 0.795 59 P CB 0.264 31.997 31.700 0.055 0.000 0.775 60 R N -1.625 118.912 120.500 0.063 0.000 2.363 60 R HA 0.191 4.526 4.340 -0.008 0.000 0.236 60 R C 0.360 176.677 176.300 0.029 0.000 0.966 60 R CA 0.135 56.260 56.100 0.042 0.000 1.100 60 R CB -0.160 30.158 30.300 0.030 0.000 1.125 60 R HN 0.239 nan 8.270 nan 0.000 0.514 61 M N 0.446 120.075 119.600 0.049 0.000 2.578 61 M HA 0.440 4.915 4.480 -0.008 0.000 0.321 61 M C -0.179 176.137 176.300 0.027 0.000 1.182 61 M CA -0.645 54.645 55.300 -0.017 0.000 0.965 61 M CB 1.938 34.566 32.600 0.046 0.000 1.694 61 M HN -0.171 nan 8.290 nan 0.000 0.461 62 R N 1.503 121.942 120.500 -0.102 0.000 2.584 62 R HA 0.609 4.944 4.340 -0.008 0.000 0.276 62 R C -1.861 174.409 176.300 -0.051 0.000 1.046 62 R CA -0.459 55.687 56.100 0.077 0.000 0.906 62 R CB 1.759 32.179 30.300 0.200 0.000 1.215 62 R HN 0.530 nan 8.270 nan 0.000 0.449 63 F N 2.379 122.394 119.950 0.109 0.000 2.493 63 F HA 0.528 5.051 4.527 -0.008 0.000 0.329 63 F C -0.361 175.494 175.800 0.091 0.000 1.126 63 F CA -0.648 57.429 58.000 0.129 0.000 0.937 63 F CB 1.337 40.353 39.000 0.027 0.000 1.146 63 F HN 0.255 nan 8.300 nan 0.000 0.442 64 F N 4.207 124.243 119.950 0.145 0.000 2.449 64 F HA 0.485 5.008 4.527 -0.008 0.000 0.342 64 F C -0.089 175.672 175.800 -0.065 0.000 1.127 64 F CA -1.083 56.960 58.000 0.073 0.000 0.975 64 F CB 1.104 40.194 39.000 0.150 0.000 1.146 64 F HN 0.131 nan 8.300 nan 0.000 0.444 65 I N 2.706 123.315 120.570 0.065 0.000 2.529 65 I HA 0.568 4.733 4.170 -0.008 0.000 0.284 65 I C 0.577 176.594 176.117 -0.167 0.000 1.082 65 I CA -0.024 61.246 61.300 -0.049 0.000 1.406 65 I CB 0.432 38.415 38.000 -0.028 0.000 1.405 65 I HN 0.676 nan 8.210 nan 0.000 0.548 66 G N 5.155 113.759 108.800 -0.327 0.000 2.384 66 G HA2 0.168 4.123 3.960 -0.008 0.000 0.300 66 G HA3 0.168 4.123 3.960 -0.008 0.000 0.300 66 G C -1.983 172.709 174.900 -0.347 0.000 1.582 66 G CA -0.679 44.170 45.100 -0.418 0.000 0.875 66 G HN 0.503 nan 8.290 nan 0.000 0.628 67 D N 0.511 120.889 120.400 -0.037 0.000 2.192 67 D HA 0.386 5.021 4.640 -0.008 0.000 0.246 67 D C 1.837 178.291 176.300 0.257 0.000 1.042 67 D CA -0.111 53.942 54.000 0.087 0.000 0.847 67 D CB 2.156 42.995 40.800 0.066 0.000 1.186 67 D HN 0.653 nan 8.370 nan 0.000 0.461 68 V N 2.748 122.834 119.914 0.286 0.000 2.913 68 V HA -0.078 4.038 4.120 -0.008 0.000 0.260 68 V C 1.804 177.978 176.094 0.133 0.000 1.098 68 V CA 1.001 63.455 62.300 0.256 0.000 1.121 68 V CB -0.684 31.289 31.823 0.250 0.000 0.714 68 V HN 0.453 nan 8.190 nan 0.000 0.487 69 R N 0.646 121.215 120.500 0.115 0.000 2.307 69 R HA 0.089 4.424 4.340 -0.008 0.000 0.199 69 R C 0.504 176.841 176.300 0.062 0.000 1.000 69 R CA 0.635 56.776 56.100 0.068 0.000 1.023 69 R CB -0.149 30.186 30.300 0.059 0.000 0.908 69 R HN 0.490 nan 8.270 nan 0.000 0.473 70 D N 0.786 121.244 120.400 0.097 0.000 2.412 70 D HA 0.018 4.653 4.640 -0.008 0.000 0.224 70 D C 0.510 176.859 176.300 0.082 0.000 1.093 70 D CA -0.227 53.829 54.000 0.095 0.000 0.850 70 D CB 1.488 42.367 40.800 0.130 0.000 1.046 70 D HN -0.079 nan 8.370 nan 0.000 0.507 71 L N 4.352 125.595 121.223 0.032 0.000 2.109 71 L HA -0.011 4.325 4.340 -0.008 0.000 0.207 71 L C 1.858 178.723 176.870 -0.008 0.000 1.086 71 L CA 1.541 56.376 54.840 -0.009 0.000 0.760 71 L CB -0.080 41.957 42.059 -0.037 0.000 0.910 71 L HN 0.359 nan 8.230 nan 0.000 0.437 72 E N -0.417 119.801 120.200 0.029 0.000 2.106 72 E HA -0.229 4.116 4.350 -0.008 0.000 0.192 72 E C 2.290 178.965 176.600 0.126 0.000 0.984 72 E CA 0.737 57.160 56.400 0.038 0.000 0.806 72 E CB -0.039 29.718 29.700 0.097 0.000 0.750 72 E HN 0.304 nan 8.360 nan 0.000 0.458 73 R N 1.125 121.739 120.500 0.190 0.000 2.066 73 R HA -0.025 4.310 4.340 -0.008 0.000 0.232 73 R C 2.424 178.869 176.300 0.242 0.000 1.131 73 R CA 0.985 57.261 56.100 0.294 0.000 0.955 73 R CB -0.847 29.631 30.300 0.297 0.000 0.851 73 R HN 0.125 nan 8.270 nan 0.000 0.432 74 L N 0.453 121.745 121.223 0.115 0.000 2.127 74 L HA -0.201 4.134 4.340 -0.008 0.000 0.211 74 L C 1.992 178.781 176.870 -0.135 0.000 1.089 74 L CA 1.833 56.601 54.840 -0.119 0.000 0.757 74 L CB -0.480 41.480 42.059 -0.164 0.000 0.899 74 L HN 0.426 nan 8.230 nan 0.000 0.434 75 N N -1.438 117.197 118.700 -0.107 0.000 2.166 75 N HA -0.218 4.518 4.740 -0.008 0.000 0.186 75 N C 1.685 177.072 175.510 -0.204 0.000 1.019 75 N CA 1.088 54.019 53.050 -0.199 0.000 0.856 75 N CB -0.029 38.285 38.487 -0.289 0.000 0.993 75 N HN 0.248 nan 8.380 nan 0.000 0.426 76 Y N 0.909 121.210 120.300 0.002 0.000 2.365 76 Y HA 0.109 4.654 4.550 -0.008 0.000 0.293 76 Y C 2.263 178.153 175.900 -0.016 0.000 1.119 76 Y CA 0.484 58.605 58.100 0.035 0.000 1.203 76 Y CB -0.533 37.992 38.460 0.108 0.000 1.026 76 Y HN 0.034 nan 8.280 nan 0.000 0.549 77 A N 0.509 123.365 122.820 0.061 0.000 1.834 77 A HA -0.202 4.113 4.320 -0.008 0.000 0.216 77 A C 2.104 179.497 177.584 -0.318 0.000 1.203 77 A CA 1.877 53.753 52.037 -0.269 0.000 0.621 77 A CB -1.243 17.556 19.000 -0.335 0.000 0.841 77 A HN 0.425 nan 8.150 nan 0.000 0.446 78 L N 0.205 121.273 121.223 -0.258 0.000 2.450 78 L HA -0.086 4.249 4.340 -0.008 0.000 0.224 78 L C 1.257 178.052 176.870 -0.125 0.000 1.149 78 L CA 0.368 55.087 54.840 -0.203 0.000 0.816 78 L CB -0.631 41.314 42.059 -0.191 0.000 0.932 78 L HN 0.567 nan 8.230 nan 0.000 0.449 79 E N 0.960 121.112 120.200 -0.080 0.000 2.498 79 E HA 0.084 4.429 4.350 -0.008 0.000 0.252 79 E C 1.080 177.671 176.600 -0.014 0.000 1.025 79 E CA 0.678 57.063 56.400 -0.025 0.000 0.938 79 E CB 0.062 29.792 29.700 0.049 0.000 0.947 79 E HN 0.316 nan 8.360 nan 0.000 0.478 80 G N 2.873 111.661 108.800 -0.019 0.000 2.141 80 G HA2 -0.233 3.723 3.960 -0.008 0.000 0.231 80 G HA3 -0.233 3.723 3.960 -0.008 0.000 0.231 80 G C -0.001 174.882 174.900 -0.028 0.000 0.984 80 G CA 0.015 45.109 45.100 -0.010 0.000 0.660 80 G HN 0.518 nan 8.290 nan 0.000 0.525 81 V N 0.857 120.740 119.914 -0.053 0.000 2.617 81 V HA 0.455 4.571 4.120 -0.008 0.000 0.298 81 V C 0.842 176.900 176.094 -0.059 0.000 1.048 81 V CA 0.029 62.291 62.300 -0.062 0.000 0.964 81 V CB 1.713 33.479 31.823 -0.094 0.000 1.004 81 V HN 0.251 nan 8.190 nan 0.000 0.466 82 D N 2.469 122.837 120.400 -0.054 0.000 2.431 82 D HA 0.256 4.892 4.640 -0.008 0.000 0.235 82 D C 0.242 176.497 176.300 -0.074 0.000 0.980 82 D CA 0.919 54.884 54.000 -0.058 0.000 0.912 82 D CB 1.123 41.895 40.800 -0.045 0.000 1.056 82 D HN 0.339 nan 8.370 nan 0.000 0.494 83 I N 0.677 121.209 120.570 -0.063 0.000 2.545 83 I HA 0.257 4.423 4.170 -0.008 0.000 0.292 83 I C -0.834 175.245 176.117 -0.064 0.000 1.040 83 I CA -0.765 60.495 61.300 -0.067 0.000 1.068 83 I CB 3.114 41.093 38.000 -0.036 0.000 1.251 83 I HN -0.031 nan 8.210 nan 0.000 0.424 84 C N 7.617 126.867 119.300 -0.083 0.000 2.408 84 C HA 0.624 5.079 4.460 -0.008 0.000 0.321 84 C C -0.641 174.290 174.990 -0.098 0.000 1.245 84 C CA -0.422 58.547 59.018 -0.082 0.000 1.523 84 C CB 0.562 28.261 27.740 -0.070 0.000 2.178 84 C HN 0.563 nan 8.230 nan 0.000 0.488 85 I N 6.154 126.647 120.570 -0.127 0.000 2.355 85 I HA 0.271 4.437 4.170 -0.008 0.000 0.288 85 I C 0.286 176.328 176.117 -0.125 0.000 0.999 85 I CA 0.022 61.200 61.300 -0.203 0.000 1.163 85 I CB 0.786 38.533 38.000 -0.421 0.000 1.316 85 I HN 0.754 nan 8.210 nan 0.000 0.454 86 H N 6.669 125.591 119.070 -0.247 0.000 2.872 86 H HA 0.461 5.013 4.556 -0.008 0.000 0.273 86 H C 0.011 175.207 175.328 -0.219 0.000 1.205 86 H CA -0.158 55.777 56.048 -0.188 0.000 1.342 86 H CB 1.056 30.706 29.762 -0.186 0.000 1.469 86 H HN 0.759 nan 8.280 nan 0.000 0.487 87 A N 4.111 126.700 122.820 -0.384 0.000 2.469 87 A HA 0.393 4.709 4.320 -0.008 0.000 0.245 87 A C 0.886 178.295 177.584 -0.291 0.000 1.221 87 A CA 0.201 52.013 52.037 -0.374 0.000 0.946 87 A CB 0.258 19.149 19.000 -0.181 0.000 1.049 87 A HN 0.648 nan 8.150 nan 0.000 0.529 88 A N 0.464 123.091 122.820 -0.323 0.000 2.440 88 A HA 0.702 5.017 4.320 -0.008 0.000 0.251 88 A C 0.381 177.885 177.584 -0.133 0.000 1.089 88 A CA 0.618 52.589 52.037 -0.111 0.000 0.779 88 A CB -0.070 18.983 19.000 0.088 0.000 1.022 88 A HN 1.951 nan 8.150 nan 0.000 0.492 89 A N 1.646 124.456 122.820 -0.017 0.000 2.522 89 A HA 0.533 4.848 4.320 -0.008 0.000 0.294 89 A C -1.477 176.143 177.584 0.060 0.000 1.001 89 A CA -0.640 51.417 52.037 0.033 0.000 0.642 89 A CB 0.147 19.156 19.000 0.015 0.000 1.326 89 A HN 0.898 nan 8.150 nan 0.000 0.435 90 L N 1.329 122.611 121.223 0.098 0.000 2.280 90 L HA 0.498 4.834 4.340 -0.008 0.000 0.287 90 L C 1.067 177.972 176.870 0.058 0.000 1.023 90 L CA -0.303 54.581 54.840 0.073 0.000 0.819 90 L CB 1.568 43.678 42.059 0.085 0.000 1.212 90 L HN 0.980 nan 8.230 nan 0.000 0.420 91 K N 0.921 121.246 120.400 -0.125 0.000 2.402 91 K HA 0.089 4.404 4.320 -0.008 0.000 0.204 91 K C 0.752 176.959 176.600 -0.656 0.000 1.056 91 K CA -0.372 55.543 56.287 -0.621 0.000 1.069 91 K CB 0.369 32.647 32.500 -0.369 0.000 0.888 91 K HN 0.394 nan 8.250 nan 0.000 0.546 92 H N 2.762 121.630 119.070 -0.337 0.000 3.356 92 H HA 0.085 4.636 4.556 -0.007 0.000 0.260 92 H C 1.135 176.347 175.328 -0.193 0.000 1.570 92 H CA -0.060 55.851 56.048 -0.229 0.000 1.547 92 H CB 0.080 29.770 29.762 -0.119 0.000 1.774 92 H HN -0.035 nan 8.280 nan 0.000 0.542 93 V N 6.686 126.456 119.914 -0.240 0.000 2.233 93 V HA -0.317 3.798 4.120 -0.008 0.000 0.256 93 V C -0.273 175.879 176.094 0.097 0.000 1.069 93 V CA 2.742 65.000 62.300 -0.070 0.000 1.054 93 V CB -1.169 30.606 31.823 -0.080 0.000 0.664 93 V HN 0.634 nan 8.190 nan 0.000 0.453 94 P HA -0.144 nan 4.420 nan 0.000 0.218 94 P C 1.800 179.312 177.300 0.353 0.000 1.149 94 P CA 1.768 65.015 63.100 0.246 0.000 0.817 94 P CB -0.082 31.771 31.700 0.254 0.000 0.785 95 I N -0.062 120.725 120.570 0.362 0.000 2.353 95 I HA -0.167 3.999 4.170 -0.008 0.000 0.248 95 I C 2.565 178.783 176.117 0.168 0.000 1.119 95 I CA 1.180 62.578 61.300 0.163 0.000 1.417 95 I CB -0.649 37.263 38.000 -0.147 0.000 1.078 95 I HN -0.086 nan 8.210 nan 0.000 0.421 96 A N 0.293 123.203 122.820 0.150 0.000 1.972 96 A HA -0.176 4.139 4.320 -0.008 0.000 0.219 96 A C 2.172 179.812 177.584 0.093 0.000 1.169 96 A CA 1.321 53.429 52.037 0.119 0.000 0.635 96 A CB -0.327 18.759 19.000 0.144 0.000 0.810 96 A HN 0.317 nan 8.150 nan 0.000 0.446 97 E N -0.968 119.280 120.200 0.079 0.000 2.106 97 E HA -0.158 4.188 4.350 -0.008 0.000 0.192 97 E C 1.507 178.025 176.600 -0.138 0.000 0.984 97 E CA 1.214 57.585 56.400 -0.049 0.000 0.806 97 E CB -0.322 29.306 29.700 -0.120 0.000 0.750 97 E HN 0.848 nan 8.360 nan 0.000 0.458 98 Y N 0.489 120.803 120.300 0.023 0.000 2.448 98 Y HA 0.100 4.645 4.550 -0.008 0.000 0.289 98 Y C 0.906 176.810 175.900 0.007 0.000 1.114 98 Y CA 0.514 58.620 58.100 0.011 0.000 1.235 98 Y CB 0.456 38.916 38.460 0.000 0.000 1.045 98 Y HN -0.071 nan 8.280 nan 0.000 0.554 99 N N 1.354 120.140 118.700 0.144 0.000 2.886 99 N HA 0.138 4.874 4.740 -0.008 0.000 0.285 99 N C -2.370 173.177 175.510 0.062 0.000 1.706 99 N CA -0.880 52.221 53.050 0.086 0.000 0.904 99 N CB 0.892 39.420 38.487 0.069 0.000 1.224 99 N HN 0.165 nan 8.380 nan 0.000 0.488 100 P HA -0.120 nan 4.420 nan 0.000 0.217 100 P C 1.582 178.902 177.300 0.033 0.000 1.150 100 P CA 0.449 63.569 63.100 0.035 0.000 0.832 100 P CB 0.727 32.435 31.700 0.014 0.000 0.787 101 L N 0.042 121.282 121.223 0.028 0.000 2.156 101 L HA -0.055 4.281 4.340 -0.008 0.000 0.208 101 L C 2.418 179.307 176.870 0.031 0.000 1.095 101 L CA 1.762 56.617 54.840 0.024 0.000 0.770 101 L CB -1.087 40.983 42.059 0.018 0.000 0.914 101 L HN -0.216 nan 8.230 nan 0.000 0.439 102 E N -0.918 119.304 120.200 0.036 0.000 2.023 102 E HA -0.294 4.051 4.350 -0.008 0.000 0.196 102 E C 2.363 178.993 176.600 0.051 0.000 1.003 102 E CA 1.653 58.077 56.400 0.040 0.000 0.809 102 E CB -1.151 28.572 29.700 0.038 0.000 0.755 102 E HN 0.596 nan 8.360 nan 0.000 0.449 103 C N 0.589 119.926 119.300 0.062 0.000 2.413 103 C HA -0.133 4.322 4.460 -0.008 0.000 0.277 103 C C 2.833 177.866 174.990 0.071 0.000 1.265 103 C CA 0.488 59.556 59.018 0.085 0.000 1.752 103 C CB -1.179 26.626 27.740 0.108 0.000 1.998 103 C HN 0.344 nan 8.230 nan 0.000 0.489 104 I N 0.475 121.074 120.570 0.049 0.000 2.202 104 I HA -0.178 3.988 4.170 -0.008 0.000 0.242 104 I C 2.637 178.772 176.117 0.029 0.000 1.091 104 I CA 1.632 62.950 61.300 0.031 0.000 1.368 104 I CB -0.370 37.640 38.000 0.017 0.000 1.058 104 I HN 0.324 nan 8.210 nan 0.000 0.410 105 K N -0.186 120.232 120.400 0.030 0.000 2.063 105 K HA -0.163 4.152 4.320 -0.008 0.000 0.208 105 K C 2.046 178.671 176.600 0.043 0.000 1.048 105 K CA 2.007 58.311 56.287 0.028 0.000 0.928 105 K CB -0.307 32.210 32.500 0.029 0.000 0.713 105 K HN 0.360 nan 8.250 nan 0.000 0.442 106 T N 1.117 115.708 114.554 0.061 0.000 2.770 106 T HA -0.027 4.319 4.350 -0.008 0.000 0.258 106 T C 1.547 176.313 174.700 0.111 0.000 1.039 106 T CA 1.076 63.228 62.100 0.087 0.000 1.143 106 T CB -0.142 68.779 68.868 0.089 0.000 0.866 106 T HN 0.177 nan 8.240 nan 0.000 0.428 107 N N 1.042 119.803 118.700 0.102 0.000 2.207 107 N HA 0.150 4.885 4.740 -0.008 0.000 0.182 107 N C 1.890 177.453 175.510 0.087 0.000 1.020 107 N CA 0.763 53.883 53.050 0.117 0.000 0.858 107 N CB -0.159 38.384 38.487 0.093 0.000 0.991 107 N HN 0.362 nan 8.380 nan 0.000 0.427 108 I N 0.487 121.079 120.570 0.037 0.000 2.368 108 I HA -0.068 4.098 4.170 -0.008 0.000 0.238 108 I C 1.875 177.970 176.117 -0.036 0.000 1.076 108 I CA 0.663 61.959 61.300 -0.007 0.000 1.397 108 I CB -0.144 37.844 38.000 -0.020 0.000 1.141 108 I HN -0.040 nan 8.210 nan 0.000 0.430 109 M N 0.920 120.505 119.600 -0.025 0.000 2.159 109 M HA -0.087 4.389 4.480 -0.008 0.000 0.263 109 M C 2.376 178.646 176.300 -0.050 0.000 1.063 109 M CA 1.704 56.977 55.300 -0.045 0.000 1.110 109 M CB -2.064 30.522 32.600 -0.023 0.000 1.374 109 M HN 0.330 nan 8.290 nan 0.000 0.411 110 G N 0.164 108.966 108.800 0.003 0.000 2.476 110 G HA2 -0.135 3.820 3.960 -0.008 0.000 0.218 110 G HA3 -0.135 3.820 3.960 -0.008 0.000 0.218 110 G C 1.686 176.534 174.900 -0.087 0.000 1.164 110 G CA 1.469 46.585 45.100 0.028 0.000 0.768 110 G HN 0.557 nan 8.290 nan 0.000 0.560 111 A N 0.332 123.098 122.820 -0.090 0.000 1.930 111 A HA 0.018 4.333 4.320 -0.008 0.000 0.217 111 A C 2.635 179.908 177.584 -0.519 0.000 1.175 111 A CA 2.256 54.123 52.037 -0.283 0.000 0.627 111 A CB -0.776 18.176 19.000 -0.081 0.000 0.815 111 A HN 0.440 nan 8.150 nan 0.000 0.443 112 S N 0.205 115.689 115.700 -0.360 0.000 2.356 112 S HA -0.192 4.273 4.470 -0.008 0.000 0.223 112 S C 1.986 176.403 174.600 -0.305 0.000 1.032 112 S CA 1.638 59.624 58.200 -0.356 0.000 1.005 112 S CB -0.563 62.498 63.200 -0.232 0.000 0.867 112 S HN 0.666 nan 8.310 nan 0.000 0.449 113 N N 1.082 119.652 118.700 -0.218 0.000 2.120 113 N HA -0.058 4.677 4.740 -0.008 0.000 0.188 113 N C 1.838 177.228 175.510 -0.199 0.000 1.024 113 N CA 1.360 54.306 53.050 -0.172 0.000 0.852 113 N CB -0.924 37.502 38.487 -0.102 0.000 1.003 113 N HN 0.271 nan 8.380 nan 0.000 0.424 114 V N 1.987 121.763 119.914 -0.231 0.000 2.469 114 V HA -0.186 3.930 4.120 -0.008 0.000 0.251 114 V C 2.255 178.262 176.094 -0.146 0.000 1.064 114 V CA 1.172 63.350 62.300 -0.204 0.000 1.066 114 V CB -0.342 31.328 31.823 -0.255 0.000 0.667 114 V HN 0.241 nan 8.190 nan 0.000 0.461 115 I N -0.131 120.278 120.570 -0.268 0.000 2.162 115 I HA -0.195 3.970 4.170 -0.008 0.000 0.238 115 I C 2.556 178.529 176.117 -0.239 0.000 1.076 115 I CA 1.516 62.640 61.300 -0.294 0.000 1.353 115 I CB -0.633 36.972 38.000 -0.659 0.000 1.063 115 I HN 0.354 nan 8.210 nan 0.000 0.408 116 N N 1.580 120.118 118.700 -0.270 0.000 2.060 116 N HA -0.234 4.502 4.740 -0.008 0.000 0.195 116 N C 1.789 177.185 175.510 -0.191 0.000 1.028 116 N CA 2.210 55.120 53.050 -0.233 0.000 0.861 116 N CB -0.008 38.362 38.487 -0.195 0.000 1.029 116 N HN 0.388 nan 8.380 nan 0.000 0.428 117 A N 0.338 123.058 122.820 -0.166 0.000 1.872 117 A HA -0.091 4.225 4.320 -0.008 0.000 0.214 117 A C 2.908 180.417 177.584 -0.125 0.000 1.187 117 A CA 1.317 53.263 52.037 -0.151 0.000 0.614 117 A CB -1.049 17.853 19.000 -0.164 0.000 0.826 117 A HN 0.552 nan 8.150 nan 0.000 0.442 118 C N -0.551 118.701 119.300 -0.080 0.000 2.413 118 C HA -0.109 4.346 4.460 -0.008 0.000 0.276 118 C C 2.657 177.620 174.990 -0.045 0.000 1.236 118 C CA 1.121 60.121 59.018 -0.029 0.000 1.735 118 C CB -1.549 26.255 27.740 0.107 0.000 2.031 118 C HN 0.619 nan 8.230 nan 0.000 0.474 119 L N 0.681 121.861 121.223 -0.071 0.000 2.046 119 L HA -0.176 4.159 4.340 -0.008 0.000 0.208 119 L C 2.708 179.485 176.870 -0.155 0.000 1.077 119 L CA 1.642 56.363 54.840 -0.198 0.000 0.747 119 L CB -0.784 40.927 42.059 -0.579 0.000 0.896 119 L HN 0.406 nan 8.230 nan 0.000 0.432 120 K N 0.266 120.576 120.400 -0.151 0.000 2.113 120 K HA -0.192 4.123 4.320 -0.008 0.000 0.208 120 K C 1.374 177.933 176.600 -0.069 0.000 1.047 120 K CA 1.477 57.702 56.287 -0.103 0.000 0.928 120 K CB 0.024 32.451 32.500 -0.121 0.000 0.716 120 K HN 0.326 nan 8.250 nan 0.000 0.446 121 N N 0.088 118.742 118.700 -0.075 0.000 2.268 121 N HA 0.059 4.794 4.740 -0.008 0.000 0.204 121 N C -0.362 175.123 175.510 -0.041 0.000 1.124 121 N CA 0.763 53.778 53.050 -0.058 0.000 0.838 121 N CB 0.890 39.332 38.487 -0.075 0.000 0.994 121 N HN 0.276 nan 8.380 nan 0.000 0.489 122 A N 0.625 123.429 122.820 -0.028 0.000 2.687 122 A HA -0.225 4.090 4.320 -0.008 0.000 0.299 122 A C 0.271 177.829 177.584 -0.044 0.000 1.497 122 A CA 0.228 52.259 52.037 -0.010 0.000 0.751 122 A CB -2.352 16.654 19.000 0.009 0.000 1.048 122 A HN 0.203 nan 8.150 nan 0.000 0.464 123 I N 0.355 120.881 120.570 -0.075 0.000 2.813 123 I HA 0.124 4.290 4.170 -0.008 0.000 0.287 123 I C 1.752 177.786 176.117 -0.138 0.000 1.196 123 I CA 1.270 62.507 61.300 -0.105 0.000 1.421 123 I CB 1.055 38.981 38.000 -0.124 0.000 1.365 123 I HN 0.406 nan 8.210 nan 0.000 0.591 124 S N 2.895 118.518 115.700 -0.128 0.000 2.336 124 S HA 0.029 4.494 4.470 -0.008 0.000 0.216 124 S C 0.235 174.714 174.600 -0.201 0.000 1.032 124 S CA 0.731 58.850 58.200 -0.135 0.000 0.973 124 S CB -0.017 63.125 63.200 -0.096 0.000 0.888 124 S HN 0.661 nan 8.310 nan 0.000 0.455 125 Q N 0.100 119.782 119.800 -0.196 0.000 2.375 125 Q HA 0.676 5.012 4.340 -0.008 0.000 0.271 125 Q C -1.642 174.221 176.000 -0.229 0.000 1.074 125 Q CA -0.422 55.245 55.803 -0.226 0.000 0.808 125 Q CB 2.655 31.301 28.738 -0.153 0.000 1.327 125 Q HN 0.066 nan 8.270 nan 0.000 0.441 126 V N 2.905 122.657 119.914 -0.270 0.000 2.577 126 V HA 0.544 4.659 4.120 -0.008 0.000 0.303 126 V C -0.779 175.251 176.094 -0.107 0.000 1.042 126 V CA -0.563 61.640 62.300 -0.162 0.000 0.872 126 V CB 1.671 33.447 31.823 -0.077 0.000 0.998 126 V HN 0.707 nan 8.190 nan 0.000 0.423 127 I N 3.722 124.200 120.570 -0.152 0.000 2.389 127 I HA 0.738 4.904 4.170 -0.008 0.000 0.288 127 I C 0.252 176.176 176.117 -0.322 0.000 0.999 127 I CA -0.521 60.662 61.300 -0.195 0.000 1.129 127 I CB 1.939 39.830 38.000 -0.181 0.000 1.288 127 I HN 0.740 nan 8.210 nan 0.000 0.444 128 A N 7.598 130.141 122.820 -0.461 0.000 2.312 128 A HA 0.765 5.080 4.320 -0.008 0.000 0.326 128 A C -0.735 176.600 177.584 -0.415 0.000 1.172 128 A CA -0.536 51.130 52.037 -0.617 0.000 0.821 128 A CB 0.880 19.105 19.000 -1.292 0.000 1.166 128 A HN 0.695 nan 8.150 nan 0.000 0.493 129 L N 2.202 123.170 121.223 -0.426 0.000 2.264 129 L HA 0.438 4.773 4.340 -0.008 0.000 0.289 129 L C 0.750 177.414 176.870 -0.343 0.000 1.044 129 L CA -0.148 54.421 54.840 -0.451 0.000 0.807 129 L CB 1.449 43.144 42.059 -0.607 0.000 1.192 129 L HN 0.794 nan 8.230 nan 0.000 0.425 130 S N 1.897 117.406 115.700 -0.318 0.000 2.776 130 S HA 0.673 5.138 4.470 -0.008 0.000 0.306 130 S C -0.377 174.058 174.600 -0.275 0.000 1.114 130 S CA -0.324 57.732 58.200 -0.239 0.000 0.973 130 S CB 2.065 65.166 63.200 -0.166 0.000 1.250 130 S HN 0.645 nan 8.310 nan 0.000 0.549 131 T N -0.836 113.589 114.554 -0.215 0.000 2.883 131 T HA 0.366 4.711 4.350 -0.008 0.000 0.296 131 T C -0.003 174.610 174.700 -0.145 0.000 1.117 131 T CA 0.061 62.062 62.100 -0.166 0.000 1.006 131 T CB 1.117 69.945 68.868 -0.067 0.000 1.191 131 T HN 0.714 nan 8.240 nan 0.000 0.508 132 D N 1.051 121.381 120.400 -0.117 0.000 2.219 132 D HA -0.039 4.596 4.640 -0.008 0.000 0.205 132 D C 1.408 177.653 176.300 -0.091 0.000 0.970 132 D CA 1.018 54.940 54.000 -0.131 0.000 0.851 132 D CB -0.039 40.670 40.800 -0.151 0.000 0.943 132 D HN 0.524 nan 8.370 nan 0.000 0.488 133 K N 0.002 120.361 120.400 -0.068 0.000 2.442 133 K HA 0.118 4.434 4.320 -0.008 0.000 0.198 133 K C 1.750 178.276 176.600 -0.123 0.000 1.042 133 K CA 0.790 57.042 56.287 -0.057 0.000 0.958 133 K CB 0.028 32.544 32.500 0.027 0.000 0.766 133 K HN 0.268 nan 8.250 nan 0.000 0.474 134 A N 1.010 123.733 122.820 -0.161 0.000 2.251 134 A HA 0.244 4.559 4.320 -0.008 0.000 0.209 134 A C 0.720 178.238 177.584 -0.111 0.000 1.187 134 A CA 0.042 51.982 52.037 -0.162 0.000 0.823 134 A CB 0.068 18.962 19.000 -0.177 0.000 0.846 134 A HN 0.194 nan 8.150 nan 0.000 0.486 135 A N 0.605 123.367 122.820 -0.096 0.000 2.252 135 A HA 0.506 4.822 4.320 -0.008 0.000 0.309 135 A C 0.229 177.773 177.584 -0.066 0.000 1.285 135 A CA -0.679 51.308 52.037 -0.083 0.000 0.900 135 A CB -0.146 18.800 19.000 -0.090 0.000 1.157 135 A HN 0.357 nan 8.150 nan 0.000 0.536 136 N N 1.161 119.824 118.700 -0.062 0.000 2.686 136 N HA -0.115 4.620 4.740 -0.008 0.000 0.261 136 N C -2.320 173.165 175.510 -0.042 0.000 1.001 136 N CA 1.174 54.195 53.050 -0.048 0.000 0.764 136 N CB -1.219 37.242 38.487 -0.044 0.000 0.898 136 N HN 0.622 nan 8.380 nan 0.000 0.544 137 P HA 0.117 nan 4.420 nan 0.000 0.271 137 P C 1.095 178.377 177.300 -0.030 0.000 1.244 137 P CA 0.012 63.085 63.100 -0.045 0.000 0.793 137 P CB 0.712 32.372 31.700 -0.068 0.000 0.984 138 I N -3.783 116.776 120.570 -0.019 0.000 5.080 138 I HA 0.209 4.375 4.170 -0.008 0.000 0.356 138 I C -0.253 175.861 176.117 -0.005 0.000 1.231 138 I CA -0.478 60.814 61.300 -0.013 0.000 1.458 138 I CB -0.106 37.888 38.000 -0.009 0.000 1.672 138 I HN 0.156 nan 8.210 nan 0.000 0.568 139 N N 1.544 120.248 118.700 0.008 0.000 2.466 139 N HA 0.352 5.087 4.740 -0.008 0.000 0.294 139 N C 0.511 176.040 175.510 0.031 0.000 1.129 139 N CA -0.842 52.227 53.050 0.031 0.000 0.931 139 N CB 1.829 40.360 38.487 0.073 0.000 1.193 139 N HN 0.139 nan 8.380 nan 0.000 0.500 140 L N 1.115 122.363 121.223 0.042 0.000 1.989 140 L HA -0.146 4.190 4.340 -0.008 0.000 0.211 140 L C 1.992 178.899 176.870 0.061 0.000 1.071 140 L CA 1.720 56.583 54.840 0.039 0.000 0.749 140 L CB -1.013 41.072 42.059 0.043 0.000 0.890 140 L HN 0.774 nan 8.230 nan 0.000 0.431 141 Y N 0.512 120.809 120.300 -0.004 0.000 2.002 141 Y HA -0.289 4.256 4.550 -0.008 0.000 0.268 141 Y C 2.269 178.160 175.900 -0.015 0.000 1.177 141 Y CA 2.178 60.276 58.100 -0.003 0.000 1.111 141 Y CB -1.264 37.196 38.460 -0.001 0.000 0.952 141 Y HN 0.207 nan 8.280 nan 0.000 0.491 142 G N -0.366 108.231 108.800 -0.338 0.000 2.450 142 G HA2 -0.227 3.728 3.960 -0.008 0.000 0.220 142 G HA3 -0.227 3.728 3.960 -0.008 0.000 0.220 142 G C 1.773 176.517 174.900 -0.260 0.000 1.130 142 G CA 1.157 45.998 45.100 -0.431 0.000 0.760 142 G HN 0.743 nan 8.290 nan 0.000 0.557 143 A N 0.709 123.442 122.820 -0.144 0.000 1.969 143 A HA 0.013 4.328 4.320 -0.008 0.000 0.218 143 A C 2.636 180.163 177.584 -0.095 0.000 1.169 143 A CA 2.471 54.451 52.037 -0.095 0.000 0.635 143 A CB -0.873 18.095 19.000 -0.053 0.000 0.810 143 A HN 0.527 nan 8.150 nan 0.000 0.445 144 T N -2.693 111.800 114.554 -0.102 0.000 2.857 144 T HA -0.063 4.282 4.350 -0.008 0.000 0.266 144 T C 1.838 176.480 174.700 -0.096 0.000 1.048 144 T CA 1.276 63.334 62.100 -0.070 0.000 1.139 144 T CB -0.172 68.680 68.868 -0.027 0.000 0.874 144 T HN 0.250 nan 8.240 nan 0.000 0.455 145 K N 0.755 121.037 120.400 -0.197 0.000 2.148 145 K HA 0.101 4.417 4.320 -0.008 0.000 0.204 145 K C 2.231 178.758 176.600 -0.122 0.000 1.050 145 K CA 0.727 56.897 56.287 -0.195 0.000 0.942 145 K CB -0.720 31.549 32.500 -0.385 0.000 0.724 145 K HN 0.358 nan 8.250 nan 0.000 0.446 146 L N 1.246 122.394 121.223 -0.125 0.000 2.017 146 L HA -0.154 4.181 4.340 -0.008 0.000 0.208 146 L C 2.202 179.042 176.870 -0.049 0.000 1.073 146 L CA 1.680 56.470 54.840 -0.082 0.000 0.745 146 L CB -1.128 40.882 42.059 -0.082 0.000 0.894 146 L HN 0.087 nan 8.230 nan 0.000 0.432 147 C N -0.712 118.557 119.300 -0.051 0.000 2.393 147 C HA -0.214 4.242 4.460 -0.008 0.000 0.276 147 C C 3.168 178.141 174.990 -0.028 0.000 1.215 147 C CA 1.428 60.421 59.018 -0.042 0.000 1.743 147 C CB -1.261 26.451 27.740 -0.045 0.000 2.044 147 C HN 0.785 nan 8.230 nan 0.000 0.464 148 S N 0.665 116.363 115.700 -0.003 0.000 2.369 148 S HA -0.235 4.231 4.470 -0.008 0.000 0.225 148 S C 1.468 176.167 174.600 0.164 0.000 1.043 148 S CA 2.374 60.618 58.200 0.073 0.000 1.074 148 S CB -0.535 62.741 63.200 0.127 0.000 0.962 148 S HN 0.586 nan 8.310 nan 0.000 0.433 149 D N 1.083 121.557 120.400 0.122 0.000 2.116 149 D HA -0.091 4.544 4.640 -0.008 0.000 0.193 149 D C 2.145 178.514 176.300 0.115 0.000 0.998 149 D CA 0.992 55.074 54.000 0.138 0.000 0.836 149 D CB -0.334 40.490 40.800 0.040 0.000 0.951 149 D HN 0.315 nan 8.370 nan 0.000 0.449 150 K N 0.464 120.888 120.400 0.040 0.000 2.074 150 K HA -0.103 4.212 4.320 -0.008 0.000 0.209 150 K C 2.419 179.013 176.600 -0.009 0.000 1.048 150 K CA 0.474 56.770 56.287 0.015 0.000 0.926 150 K CB -0.737 31.753 32.500 -0.016 0.000 0.713 150 K HN 0.270 nan 8.250 nan 0.000 0.444 151 L N -0.528 120.650 121.223 -0.075 0.000 1.989 151 L HA -0.185 4.150 4.340 -0.008 0.000 0.211 151 L C 2.455 179.147 176.870 -0.297 0.000 1.071 151 L CA 1.351 56.058 54.840 -0.222 0.000 0.749 151 L CB -0.496 41.351 42.059 -0.353 0.000 0.890 151 L HN 0.018 nan 8.230 nan 0.000 0.431 152 F N -0.820 119.043 119.950 -0.146 0.000 2.216 152 F HA -0.199 4.323 4.527 -0.008 0.000 0.300 152 F C 2.285 178.031 175.800 -0.091 0.000 1.085 152 F CA 1.131 59.022 58.000 -0.182 0.000 1.326 152 F CB -0.658 38.320 39.000 -0.036 0.000 1.027 152 F HN -0.178 nan 8.300 nan 0.000 0.497 153 V N -1.656 118.365 119.914 0.178 0.000 2.407 153 V HA -0.216 3.899 4.120 -0.008 0.000 0.245 153 V C 2.416 178.655 176.094 0.242 0.000 1.041 153 V CA 1.790 64.232 62.300 0.237 0.000 1.040 153 V CB -0.831 31.131 31.823 0.231 0.000 0.671 153 V HN 0.370 nan 8.190 nan 0.000 0.455 154 S N 0.469 116.252 115.700 0.139 0.000 2.419 154 S HA -0.154 4.312 4.470 -0.008 0.000 0.233 154 S C 2.039 176.653 174.600 0.023 0.000 1.016 154 S CA 1.343 59.633 58.200 0.150 0.000 0.974 154 S CB -0.355 62.865 63.200 0.034 0.000 0.786 154 S HN 0.605 nan 8.310 nan 0.000 0.492 155 A N 1.617 124.327 122.820 -0.184 0.000 2.186 155 A HA -0.046 4.269 4.320 -0.008 0.000 0.219 155 A C 1.837 179.337 177.584 -0.139 0.000 1.159 155 A CA 1.215 53.011 52.037 -0.402 0.000 0.680 155 A CB -0.588 17.724 19.000 -1.146 0.000 0.787 155 A HN 0.677 nan 8.150 nan 0.000 0.467 156 N N 0.146 118.787 118.700 -0.099 0.000 2.515 156 N HA -0.055 4.680 4.740 -0.008 0.000 0.185 156 N C 0.832 176.166 175.510 -0.294 0.000 1.109 156 N CA 0.281 53.199 53.050 -0.221 0.000 0.903 156 N CB -0.098 37.960 38.487 -0.715 0.000 0.969 156 N HN 0.502 nan 8.380 nan 0.000 0.450 157 N N 1.000 119.662 118.700 -0.063 0.000 2.173 157 N HA -0.086 4.650 4.740 -0.008 0.000 0.184 157 N C 0.578 176.150 175.510 0.104 0.000 1.025 157 N CA 0.041 53.150 53.050 0.099 0.000 0.852 157 N CB -0.354 38.261 38.487 0.213 0.000 0.998 157 N HN 0.162 nan 8.380 nan 0.000 0.427 158 F N 2.801 122.748 119.950 -0.005 0.000 2.480 158 F HA -0.166 4.356 4.527 -0.008 0.000 0.409 158 F C 0.137 175.944 175.800 0.011 0.000 0.979 158 F CA 0.567 58.568 58.000 0.002 0.000 1.184 158 F CB 0.320 39.321 39.000 0.001 0.000 0.925 158 F HN -0.188 nan 8.300 nan 0.000 0.543 159 K N 5.819 125.772 120.400 -0.744 0.000 2.579 159 K HA 0.460 4.775 4.320 -0.008 0.000 0.225 159 K C -0.050 176.096 176.600 -0.756 0.000 0.992 159 K CA -0.428 55.473 56.287 -0.643 0.000 1.018 159 K CB 1.188 33.529 32.500 -0.265 0.000 1.249 159 K HN 0.854 nan 8.250 nan 0.000 0.489 160 G N -0.354 107.881 108.800 -0.942 0.000 2.630 160 G HA2 0.139 4.094 3.960 -0.008 0.000 0.296 160 G HA3 0.139 4.094 3.960 -0.008 0.000 0.296 160 G C 0.457 175.248 174.900 -0.182 0.000 1.285 160 G CA -0.734 44.087 45.100 -0.464 0.000 0.958 160 G HN 0.365 nan 8.290 nan 0.000 0.479 161 S N -0.625 115.032 115.700 -0.071 0.000 2.889 161 S HA -0.042 4.424 4.470 -0.008 0.000 0.235 161 S C 1.682 176.293 174.600 0.019 0.000 0.978 161 S CA 1.083 59.267 58.200 -0.026 0.000 1.010 161 S CB 0.026 63.217 63.200 -0.014 0.000 0.799 161 S HN 0.492 nan 8.310 nan 0.000 0.534 162 S N 1.286 117.030 115.700 0.073 0.000 2.412 162 S HA 0.053 4.519 4.470 -0.008 0.000 0.223 162 S C 0.684 175.340 174.600 0.093 0.000 1.048 162 S CA 0.415 58.693 58.200 0.131 0.000 0.954 162 S CB -0.433 62.948 63.200 0.303 0.000 0.840 162 S HN 0.688 nan 8.310 nan 0.000 0.503 163 Q N 1.547 121.416 119.800 0.115 0.000 2.453 163 Q HA -0.124 4.212 4.340 -0.008 0.000 0.294 163 Q C -0.724 175.290 176.000 0.024 0.000 1.295 163 Q CA 0.518 56.357 55.803 0.059 0.000 0.853 163 Q CB -2.510 26.230 28.738 0.004 0.000 1.193 163 Q HN 0.468 nan 8.270 nan 0.000 0.461 164 T N 1.348 115.929 114.554 0.044 0.000 2.926 164 T HA 0.187 4.532 4.350 -0.008 0.000 0.307 164 T C 0.411 174.922 174.700 -0.314 0.000 1.059 164 T CA -0.013 61.962 62.100 -0.209 0.000 1.122 164 T CB 0.830 69.483 68.868 -0.357 0.000 0.972 164 T HN 0.169 nan 8.240 nan 0.000 0.545 165 Q N 1.452 120.986 119.800 -0.443 0.000 2.316 165 Q HA 0.494 4.829 4.340 -0.008 0.000 0.264 165 Q C -1.291 174.434 176.000 -0.458 0.000 0.987 165 Q CA -0.456 55.176 55.803 -0.285 0.000 0.852 165 Q CB 1.521 30.185 28.738 -0.125 0.000 1.287 165 Q HN 0.548 nan 8.270 nan 0.000 0.448 166 F N 0.623 120.599 119.950 0.044 0.000 2.477 166 F HA 0.459 4.981 4.527 -0.008 0.000 0.335 166 F C 0.173 176.034 175.800 0.101 0.000 1.130 166 F CA -0.482 57.569 58.000 0.085 0.000 0.948 166 F CB 1.994 41.092 39.000 0.163 0.000 1.154 166 F HN 0.351 nan 8.300 nan 0.000 0.439 167 S N 1.439 117.267 115.700 0.214 0.000 2.667 167 S HA 0.844 5.309 4.470 -0.008 0.000 0.292 167 S C -1.121 173.534 174.600 0.092 0.000 1.126 167 S CA -0.817 57.507 58.200 0.207 0.000 0.881 167 S CB 2.524 65.901 63.200 0.294 0.000 1.132 167 S HN 0.255 nan 8.310 nan 0.000 0.492 168 V N 1.514 121.507 119.914 0.132 0.000 2.656 168 V HA 0.555 4.670 4.120 -0.008 0.000 0.307 168 V C -0.980 175.176 176.094 0.102 0.000 1.051 168 V CA -0.618 61.697 62.300 0.026 0.000 0.893 168 V CB 2.002 33.834 31.823 0.016 0.000 0.999 168 V HN 0.638 nan 8.190 nan 0.000 0.426 169 V N 5.329 125.232 119.914 -0.018 0.000 2.350 169 V HA 0.505 4.621 4.120 -0.008 0.000 0.285 169 V C 0.044 176.077 176.094 -0.101 0.000 1.014 169 V CA -0.532 61.803 62.300 0.058 0.000 0.831 169 V CB 1.479 33.308 31.823 0.010 0.000 1.000 169 V HN 0.825 nan 8.190 nan 0.000 0.433 170 R N 5.726 126.238 120.500 0.019 0.000 2.310 170 R HA 0.618 4.953 4.340 -0.008 0.000 0.324 170 R C -1.505 174.778 176.300 -0.029 0.000 0.955 170 R CA -0.317 55.710 56.100 -0.122 0.000 0.830 170 R CB 1.248 31.510 30.300 -0.063 0.000 1.154 170 R HN 0.708 nan 8.270 nan 0.000 0.458 171 Y N 0.832 121.107 120.300 -0.041 0.000 2.689 171 Y HA 0.733 5.278 4.550 -0.008 0.000 0.333 171 Y C -0.045 175.769 175.900 -0.143 0.000 1.190 171 Y CA -1.144 56.890 58.100 -0.110 0.000 1.063 171 Y CB 0.305 38.721 38.460 -0.074 0.000 1.294 171 Y HN 0.519 nan 8.280 nan 0.000 0.466 172 G N 0.016 108.887 108.800 0.118 0.000 2.531 172 G HA2 0.241 4.196 3.960 -0.008 0.000 0.253 172 G HA3 0.241 4.196 3.960 -0.008 0.000 0.253 172 G C -0.762 174.119 174.900 -0.033 0.000 1.439 172 G CA -1.323 43.772 45.100 -0.007 0.000 1.056 172 G HN 0.802 nan 8.290 nan 0.000 0.555 173 N N -1.358 117.150 118.700 -0.320 0.000 2.292 173 N HA 0.125 4.861 4.740 -0.008 0.000 0.242 173 N C -0.773 174.552 175.510 -0.308 0.000 1.243 173 N CA -0.093 52.628 53.050 -0.548 0.000 0.851 173 N CB 0.962 38.562 38.487 -1.478 0.000 1.093 173 N HN 0.054 nan 8.380 nan 0.000 0.450 174 V N 2.987 122.848 119.914 -0.088 0.000 2.311 174 V HA 0.046 4.162 4.120 -0.008 0.000 0.275 174 V C 0.242 176.537 176.094 0.335 0.000 1.022 174 V CA -0.715 61.664 62.300 0.132 0.000 0.830 174 V CB 1.405 33.320 31.823 0.154 0.000 1.012 174 V HN 0.436 nan 8.190 nan 0.000 0.452 175 V N 5.555 125.785 119.914 0.526 0.000 2.906 175 V HA 0.006 4.122 4.120 -0.008 0.000 0.265 175 V C 1.426 177.693 176.094 0.289 0.000 0.954 175 V CA 1.343 63.937 62.300 0.490 0.000 1.161 175 V CB -1.327 30.639 31.823 0.239 0.000 0.849 175 V HN 1.376 nan 8.190 nan 0.000 0.460 176 G N 3.816 112.815 108.800 0.331 0.000 2.462 176 G HA2 -0.156 3.800 3.960 -0.008 0.000 0.283 176 G HA3 -0.156 3.800 3.960 -0.008 0.000 0.283 176 G C 0.132 175.137 174.900 0.176 0.000 1.043 176 G CA 0.194 45.416 45.100 0.203 0.000 1.300 176 G HN 1.365 nan 8.290 nan 0.000 0.518 177 S N 0.742 116.547 115.700 0.176 0.000 2.738 177 S HA 0.681 5.147 4.470 -0.008 0.000 0.284 177 S C 0.816 175.485 174.600 0.115 0.000 1.146 177 S CA -0.433 57.850 58.200 0.140 0.000 0.997 177 S CB 1.244 64.523 63.200 0.132 0.000 1.081 177 S HN 0.956 nan 8.310 nan 0.000 0.553 178 R N 0.719 121.282 120.500 0.104 0.000 3.924 178 R HA 0.052 4.387 4.340 -0.008 0.000 0.279 178 R C 0.807 177.150 176.300 0.072 0.000 0.562 178 R CA 1.051 57.204 56.100 0.089 0.000 1.007 178 R CB -1.615 28.735 30.300 0.084 0.000 0.920 178 R HN 1.323 nan 8.270 nan 0.000 0.332 179 G N 3.405 112.253 108.800 0.079 0.000 2.292 179 G HA2 -0.302 3.654 3.960 -0.008 0.000 0.221 179 G HA3 -0.302 3.654 3.960 -0.008 0.000 0.221 179 G C 0.304 175.225 174.900 0.034 0.000 0.657 179 G CA 0.312 45.447 45.100 0.060 0.000 1.036 179 G HN 0.825 nan 8.290 nan 0.000 0.309 180 S N 0.541 116.286 115.700 0.074 0.000 3.420 180 S HA 0.627 5.092 4.470 -0.008 0.000 0.173 180 S C 1.201 175.867 174.600 0.110 0.000 0.800 180 S CA 0.970 59.206 58.200 0.060 0.000 0.963 180 S CB 1.189 64.455 63.200 0.109 0.000 1.236 180 S HN 1.092 nan 8.310 nan 0.000 0.827 181 V N 0.247 120.276 119.914 0.191 0.000 3.079 181 V HA 0.189 4.305 4.120 -0.008 0.000 0.232 181 V C 2.024 178.220 176.094 0.170 0.000 1.594 181 V CA 0.581 63.022 62.300 0.235 0.000 1.153 181 V CB 0.303 32.185 31.823 0.098 0.000 1.049 181 V HN 0.393 nan 8.190 nan 0.000 0.448 182 V N 2.546 122.518 119.914 0.095 0.000 2.252 182 V HA -0.158 3.957 4.120 -0.008 0.000 0.249 182 V C 0.149 176.336 176.094 0.155 0.000 1.056 182 V CA 3.069 65.385 62.300 0.026 0.000 1.022 182 V CB -1.714 30.115 31.823 0.010 0.000 0.641 182 V HN 0.512 nan 8.190 nan 0.000 0.445 183 P HA -0.147 nan 4.420 nan 0.000 0.220 183 P C 1.547 179.005 177.300 0.263 0.000 1.152 183 P CA 1.286 64.501 63.100 0.192 0.000 0.812 183 P CB -0.142 31.663 31.700 0.175 0.000 0.792 184 F N -1.129 118.918 119.950 0.161 0.000 2.816 184 F HA 0.159 4.681 4.527 -0.008 0.000 0.302 184 F C 1.341 177.316 175.800 0.291 0.000 1.178 184 F CA 0.154 58.264 58.000 0.182 0.000 1.421 184 F CB -0.421 38.680 39.000 0.168 0.000 1.114 184 F HN -0.269 nan 8.300 nan 0.000 0.573 185 F N -0.352 119.598 119.950 0.000 0.000 2.653 185 F HA 0.172 4.693 4.527 -0.009 0.000 0.288 185 F C 1.941 177.694 175.800 -0.078 0.000 1.121 185 F CA 0.398 58.360 58.000 -0.063 0.000 1.384 185 F CB -0.092 38.904 39.000 -0.006 0.000 1.115 185 F HN -0.225 nan 8.300 nan 0.000 0.599 186 K N 0.316 120.793 120.400 0.128 0.000 1.991 186 K HA -0.108 4.207 4.320 -0.008 0.000 0.208 186 K C 1.908 178.497 176.600 -0.019 0.000 1.038 186 K CA 1.027 57.341 56.287 0.046 0.000 0.943 186 K CB -0.350 32.189 32.500 0.065 0.000 0.736 186 K HN -0.088 nan 8.250 nan 0.000 0.440 187 K N 1.236 121.638 120.400 0.004 0.000 2.227 187 K HA -0.235 4.080 4.320 -0.008 0.000 0.208 187 K C 1.911 178.439 176.600 -0.121 0.000 1.045 187 K CA 1.449 57.721 56.287 -0.025 0.000 0.931 187 K CB -0.120 32.407 32.500 0.045 0.000 0.721 187 K HN 0.111 nan 8.250 nan 0.000 0.469 188 L N -0.568 120.520 121.223 -0.225 0.000 2.071 188 L HA -0.077 4.259 4.340 -0.008 0.000 0.201 188 L C 1.994 178.757 176.870 -0.179 0.000 1.076 188 L CA 0.442 55.123 54.840 -0.266 0.000 0.755 188 L CB -0.163 41.648 42.059 -0.412 0.000 0.915 188 L HN -0.052 nan 8.230 nan 0.000 0.445 189 V N -0.203 119.607 119.914 -0.173 0.000 3.541 189 V HA -0.167 3.948 4.120 -0.008 0.000 0.272 189 V C 1.504 177.551 176.094 -0.078 0.000 1.215 189 V CA 0.909 63.133 62.300 -0.126 0.000 1.176 189 V CB -0.701 31.049 31.823 -0.122 0.000 0.854 189 V HN 0.474 nan 8.190 nan 0.000 0.496 190 Q N 0.062 119.820 119.800 -0.071 0.000 2.206 190 Q HA 0.209 4.544 4.340 -0.008 0.000 0.265 190 Q C 0.630 176.607 176.000 -0.039 0.000 0.866 190 Q CA -0.017 55.762 55.803 -0.040 0.000 1.073 190 Q CB 0.237 28.963 28.738 -0.021 0.000 1.165 190 Q HN 0.625 nan 8.270 nan 0.000 0.465 191 N N -0.408 118.260 118.700 -0.053 0.000 2.473 191 N HA 0.065 4.800 4.740 -0.008 0.000 0.319 191 N C -0.698 174.783 175.510 -0.048 0.000 0.632 191 N CA 0.209 53.233 53.050 -0.044 0.000 0.968 191 N CB 0.602 39.062 38.487 -0.044 0.000 2.133 191 N HN -0.025 nan 8.380 nan 0.000 1.457 192 K N 1.231 121.591 120.400 -0.066 0.000 3.350 192 K HA 0.425 4.740 4.320 -0.008 0.000 0.167 192 K C -1.010 175.541 176.600 -0.082 0.000 1.058 192 K CA -0.176 56.074 56.287 -0.062 0.000 0.783 192 K CB 1.976 34.444 32.500 -0.052 0.000 0.872 192 K HN 0.192 nan 8.250 nan 0.000 0.561 193 A N 1.704 124.472 122.820 -0.088 0.000 2.544 193 A HA 0.054 4.370 4.320 -0.008 0.000 0.286 193 A C 0.872 178.401 177.584 -0.092 0.000 1.274 193 A CA 0.936 52.909 52.037 -0.106 0.000 0.943 193 A CB -0.569 18.374 19.000 -0.095 0.000 1.032 193 A HN 0.606 nan 8.150 nan 0.000 0.560 194 S N 0.182 115.822 115.700 -0.101 0.000 2.631 194 S HA 0.240 4.705 4.470 -0.008 0.000 0.248 194 S C -0.314 174.236 174.600 -0.083 0.000 0.949 194 S CA 0.155 58.308 58.200 -0.079 0.000 1.470 194 S CB -0.300 62.865 63.200 -0.058 0.000 1.248 194 S HN 0.791 nan 8.310 nan 0.000 0.662 195 E N 0.732 120.863 120.200 -0.114 0.000 2.404 195 E HA 0.483 4.828 4.350 -0.008 0.000 0.298 195 E C -1.908 174.593 176.600 -0.166 0.000 0.908 195 E CA -0.394 55.942 56.400 -0.107 0.000 0.808 195 E CB 1.192 30.849 29.700 -0.073 0.000 1.380 195 E HN 0.435 nan 8.360 nan 0.000 0.392 196 I N 5.646 126.109 120.570 -0.178 0.000 2.389 196 I HA 0.360 4.526 4.170 -0.008 0.000 0.288 196 I C -2.353 173.710 176.117 -0.090 0.000 0.999 196 I CA -2.523 58.612 61.300 -0.275 0.000 1.129 196 I CB 2.089 39.801 38.000 -0.481 0.000 1.288 196 I HN 0.323 nan 8.210 nan 0.000 0.444 197 P HA 0.192 nan 4.420 nan 0.000 0.268 197 P C -0.950 176.477 177.300 0.212 0.000 1.205 197 P CA 0.190 63.376 63.100 0.143 0.000 0.771 197 P CB 0.568 32.404 31.700 0.227 0.000 0.858 198 I N 1.236 121.896 120.570 0.150 0.000 3.102 198 I HA 0.274 4.439 4.170 -0.008 0.000 0.310 198 I C 1.050 177.226 176.117 0.098 0.000 1.246 198 I CA -0.553 60.831 61.300 0.141 0.000 0.979 198 I CB 1.741 39.809 38.000 0.114 0.000 1.267 198 I HN 0.368 nan 8.210 nan 0.000 0.451 199 T N -1.434 113.168 114.554 0.080 0.000 3.125 199 T HA 0.276 4.622 4.350 -0.008 0.000 0.252 199 T C 0.104 174.825 174.700 0.035 0.000 0.981 199 T CA 0.210 62.342 62.100 0.053 0.000 1.069 199 T CB 0.833 69.728 68.868 0.045 0.000 1.091 199 T HN 0.531 nan 8.240 nan 0.000 0.460 200 D N -1.150 119.268 120.400 0.030 0.000 2.626 200 D HA 0.554 5.189 4.640 -0.008 0.000 0.278 200 D C -0.121 176.195 176.300 0.027 0.000 1.211 200 D CA -0.770 53.240 54.000 0.017 0.000 0.903 200 D CB 1.563 42.355 40.800 -0.013 0.000 1.408 200 D HN 0.097 nan 8.370 nan 0.000 0.454 201 I N 0.413 120.998 120.570 0.025 0.000 3.968 201 I HA 0.228 4.393 4.170 -0.008 0.000 0.328 201 I C 1.508 177.649 176.117 0.040 0.000 1.290 201 I CA 0.022 61.342 61.300 0.033 0.000 1.163 201 I CB 0.170 38.188 38.000 0.029 0.000 1.024 201 I HN 0.146 nan 8.210 nan 0.000 0.413 202 R N 0.104 120.623 120.500 0.031 0.000 2.404 202 R HA 0.238 4.573 4.340 -0.008 0.000 0.237 202 R C 0.649 176.939 176.300 -0.015 0.000 0.907 202 R CA -0.381 55.756 56.100 0.062 0.000 1.063 202 R CB 0.245 30.601 30.300 0.092 0.000 1.134 202 R HN 0.071 nan 8.270 nan 0.000 0.529 203 M N 2.889 122.452 119.600 -0.060 0.000 2.611 203 M HA -0.048 4.427 4.480 -0.008 0.000 0.361 203 M C -0.121 176.183 176.300 0.007 0.000 1.761 203 M CA 0.417 55.659 55.300 -0.097 0.000 1.145 203 M CB -0.022 32.563 32.600 -0.025 0.000 2.121 203 M HN 0.142 nan 8.290 nan 0.000 0.465 204 T N 3.776 118.327 114.554 -0.005 0.000 2.942 204 T HA 0.917 5.262 4.350 -0.008 0.000 0.289 204 T C -0.342 174.418 174.700 0.102 0.000 1.044 204 T CA -1.154 61.039 62.100 0.154 0.000 1.023 204 T CB 1.892 70.946 68.868 0.309 0.000 1.123 204 T HN 0.639 nan 8.240 nan 0.000 0.512 205 R N 0.256 120.827 120.500 0.117 0.000 2.629 205 R HA 0.354 4.690 4.340 -0.008 0.000 0.266 205 R C -1.591 174.689 176.300 -0.033 0.000 1.051 205 R CA -0.653 55.463 56.100 0.027 0.000 0.895 205 R CB 1.465 31.778 30.300 0.020 0.000 1.246 205 R HN 0.688 nan 8.270 nan 0.000 0.459 206 F N 0.702 120.539 119.950 -0.188 0.000 2.418 206 F HA 0.294 4.818 4.527 -0.004 0.000 0.341 206 F C 0.128 175.748 175.800 -0.301 0.000 1.120 206 F CA 0.513 58.417 58.000 -0.160 0.000 1.232 206 F CB 0.691 39.583 39.000 -0.181 0.000 1.175 206 F HN 0.300 nan 8.300 nan 0.000 0.569 207 W N 5.405 126.786 121.300 0.135 0.000 2.756 207 W HA 0.597 5.252 4.660 -0.010 0.000 0.333 207 W C -0.805 175.738 176.519 0.040 0.000 1.025 207 W CA -0.446 56.942 57.345 0.072 0.000 1.246 207 W CB 1.425 30.906 29.460 0.035 0.000 1.358 207 W HN 0.253 nan 8.180 nan 0.000 0.444 208 I N 2.619 123.291 120.570 0.169 0.000 2.910 208 I HA 0.612 4.778 4.170 -0.008 0.000 0.310 208 I C 0.218 176.377 176.117 0.070 0.000 1.043 208 I CA -0.778 60.544 61.300 0.036 0.000 1.053 208 I CB 1.974 39.862 38.000 -0.187 0.000 1.242 208 I HN 0.368 nan 8.210 nan 0.000 0.452 209 T N 3.313 117.881 114.554 0.024 0.000 2.909 209 T HA 0.189 4.535 4.350 -0.008 0.000 0.286 209 T C 0.700 175.418 174.700 0.030 0.000 1.002 209 T CA -0.684 61.449 62.100 0.054 0.000 1.074 209 T CB 1.478 70.373 68.868 0.046 0.000 0.984 209 T HN 0.560 nan 8.240 nan 0.000 0.495 210 L N 0.821 122.090 121.223 0.077 0.000 2.651 210 L HA 0.034 4.370 4.340 -0.008 0.000 0.236 210 L C 1.185 178.095 176.870 0.067 0.000 1.173 210 L CA 1.721 56.620 54.840 0.098 0.000 0.843 210 L CB -1.094 41.032 42.059 0.112 0.000 0.964 210 L HN 0.930 nan 8.230 nan 0.000 0.454 211 D N -1.926 118.498 120.400 0.039 0.000 2.482 211 D HA -0.083 4.552 4.640 -0.008 0.000 0.251 211 D C 1.904 178.220 176.300 0.027 0.000 1.073 211 D CA 0.416 54.432 54.000 0.026 0.000 0.892 211 D CB 0.185 40.996 40.800 0.019 0.000 1.202 211 D HN 0.388 nan 8.370 nan 0.000 0.496 212 E N -0.255 119.949 120.200 0.006 0.000 2.153 212 E HA -0.088 4.257 4.350 -0.008 0.000 0.194 212 E C 1.854 178.452 176.600 -0.002 0.000 0.988 212 E CA 1.195 57.592 56.400 -0.004 0.000 0.811 212 E CB -0.118 29.559 29.700 -0.039 0.000 0.746 212 E HN 0.354 nan 8.360 nan 0.000 0.466 213 G N 0.372 109.124 108.800 -0.080 0.000 2.404 213 G HA2 -0.197 3.758 3.960 -0.008 0.000 0.214 213 G HA3 -0.197 3.758 3.960 -0.008 0.000 0.214 213 G C 1.644 176.750 174.900 0.343 0.000 1.189 213 G CA 0.756 45.805 45.100 -0.085 0.000 0.789 213 G HN 0.194 nan 8.290 nan 0.000 0.533 214 V N 1.585 121.678 119.914 0.298 0.000 2.278 214 V HA -0.261 3.854 4.120 -0.008 0.000 0.251 214 V C 3.141 179.367 176.094 0.219 0.000 1.062 214 V CA 2.491 64.937 62.300 0.244 0.000 1.038 214 V CB -0.811 30.997 31.823 -0.023 0.000 0.646 214 V HN 0.379 nan 8.190 nan 0.000 0.447 215 S N -0.652 115.129 115.700 0.134 0.000 2.402 215 S HA -0.135 4.331 4.470 -0.008 0.000 0.229 215 S C 1.731 176.404 174.600 0.122 0.000 1.021 215 S CA 1.428 59.678 58.200 0.083 0.000 0.974 215 S CB -0.456 62.777 63.200 0.054 0.000 0.800 215 S HN 0.581 nan 8.310 nan 0.000 0.484 216 F N 2.714 122.687 119.950 0.039 0.000 2.216 216 F HA -0.102 4.422 4.527 -0.006 0.000 0.300 216 F C 2.009 177.807 175.800 -0.003 0.000 1.085 216 F CA 0.679 58.684 58.000 0.009 0.000 1.326 216 F CB -0.501 38.532 39.000 0.056 0.000 1.027 216 F HN -0.034 nan 8.300 nan 0.000 0.497 217 V N 0.149 120.115 119.914 0.087 0.000 2.244 217 V HA -0.283 3.833 4.120 -0.008 0.000 0.244 217 V C 2.532 178.577 176.094 -0.082 0.000 1.042 217 V CA 1.365 63.668 62.300 0.004 0.000 1.006 217 V CB -0.853 31.195 31.823 0.375 0.000 0.641 217 V HN 0.241 nan 8.190 nan 0.000 0.446 218 L N 0.114 121.367 121.223 0.051 0.000 2.081 218 L HA -0.240 4.095 4.340 -0.008 0.000 0.212 218 L C 2.388 179.157 176.870 -0.168 0.000 1.080 218 L CA 2.112 56.933 54.840 -0.032 0.000 0.754 218 L CB -1.276 40.742 42.059 -0.069 0.000 0.893 218 L HN 0.439 nan 8.230 nan 0.000 0.433 219 K N -0.559 119.701 120.400 -0.234 0.000 2.031 219 K HA -0.084 4.231 4.320 -0.008 0.000 0.205 219 K C 2.182 178.450 176.600 -0.554 0.000 1.049 219 K CA 1.283 57.374 56.287 -0.327 0.000 0.939 219 K CB 0.175 32.510 32.500 -0.275 0.000 0.717 219 K HN 0.125 nan 8.250 nan 0.000 0.438 220 S N 1.431 116.629 115.700 -0.836 0.000 2.419 220 S HA -0.119 4.346 4.470 -0.008 0.000 0.233 220 S C 1.722 175.794 174.600 -0.880 0.000 1.016 220 S CA 0.822 58.232 58.200 -1.316 0.000 0.974 220 S CB -0.150 62.085 63.200 -1.608 0.000 0.786 220 S HN 0.299 nan 8.310 nan 0.000 0.492 221 L N 0.839 121.756 121.223 -0.510 0.000 2.141 221 L HA -0.048 4.288 4.340 -0.008 0.000 0.209 221 L C 1.971 178.681 176.870 -0.266 0.000 1.094 221 L CA 1.257 55.913 54.840 -0.306 0.000 0.763 221 L CB -0.132 41.829 42.059 -0.163 0.000 0.908 221 L HN 0.257 nan 8.230 nan 0.000 0.437 222 K N -0.213 120.016 120.400 -0.284 0.000 2.361 222 K HA -0.032 4.284 4.320 -0.008 0.000 0.196 222 K C 1.137 177.591 176.600 -0.244 0.000 1.039 222 K CA 0.486 56.639 56.287 -0.225 0.000 1.001 222 K CB 0.241 32.628 32.500 -0.188 0.000 0.795 222 K HN 0.382 nan 8.250 nan 0.000 0.495 223 R N 0.950 121.261 120.500 -0.315 0.000 2.613 223 R HA 0.238 4.574 4.340 -0.008 0.000 0.361 223 R C 0.172 176.356 176.300 -0.193 0.000 1.072 223 R CA -0.242 55.700 56.100 -0.262 0.000 1.089 223 R CB -0.160 29.995 30.300 -0.242 0.000 1.343 223 R HN 0.047 nan 8.270 nan 0.000 0.571 224 M N -0.933 118.557 119.600 -0.183 0.000 2.342 224 M HA 0.383 4.859 4.480 -0.008 0.000 0.332 224 M C -0.143 176.075 176.300 -0.138 0.000 1.166 224 M CA -0.492 54.824 55.300 0.027 0.000 1.086 224 M CB 1.247 33.892 32.600 0.076 0.000 1.541 224 M HN -0.067 nan 8.290 nan 0.000 0.462 225 H N 0.745 119.891 119.070 0.127 0.000 2.594 225 H HA 0.432 4.983 4.556 -0.008 0.000 0.274 225 H C 0.531 175.893 175.328 0.056 0.000 0.982 225 H CA 0.927 56.990 56.048 0.026 0.000 1.228 225 H CB 1.241 30.949 29.762 -0.091 0.000 1.447 225 H HN 1.014 nan 8.280 nan 0.000 0.485 226 G N -1.226 107.747 108.800 0.288 0.000 2.653 226 G HA2 0.260 4.215 3.960 -0.008 0.000 0.656 226 G HA3 0.260 4.215 3.960 -0.008 0.000 0.656 226 G C 0.555 175.669 174.900 0.357 0.000 1.419 226 G CA -0.088 45.151 45.100 0.232 0.000 0.862 226 G HN 0.612 nan 8.290 nan 0.000 0.639 227 G N 0.138 109.126 108.800 0.314 0.000 2.176 227 G HA2 -0.091 3.865 3.960 -0.008 0.000 0.253 227 G HA3 -0.091 3.865 3.960 -0.008 0.000 0.253 227 G C 0.303 175.359 174.900 0.260 0.000 0.979 227 G CA 1.257 46.581 45.100 0.374 0.000 0.641 227 G HN 1.288 nan 8.290 nan 0.000 0.530 228 E N -0.348 119.982 120.200 0.218 0.000 2.345 228 E HA 0.706 5.051 4.350 -0.008 0.000 0.259 228 E C 0.565 177.136 176.600 -0.049 0.000 1.117 228 E CA -0.255 56.106 56.400 -0.066 0.000 0.913 228 E CB 1.077 30.545 29.700 -0.386 0.000 1.057 228 E HN 0.305 nan 8.360 nan 0.000 0.432 229 I N 2.461 122.939 120.570 -0.154 0.000 2.563 229 I HA 0.213 4.378 4.170 -0.008 0.000 0.276 229 I C -0.981 175.139 176.117 0.005 0.000 1.074 229 I CA -0.554 60.742 61.300 -0.006 0.000 1.124 229 I CB 0.330 38.329 38.000 -0.001 0.000 1.225 229 I HN 0.324 nan 8.210 nan 0.000 0.482 230 F N 4.977 125.001 119.950 0.124 0.000 2.495 230 F HA 0.221 4.743 4.527 -0.008 0.000 0.365 230 F C 0.519 176.577 175.800 0.429 0.000 1.090 230 F CA -0.221 57.920 58.000 0.235 0.000 1.235 230 F CB 0.788 39.775 39.000 -0.023 0.000 1.119 230 F HN 0.018 nan 8.300 nan 0.000 0.562 231 V N 5.644 125.971 119.914 0.688 0.000 2.378 231 V HA 0.334 4.450 4.120 -0.008 0.000 0.288 231 V C -2.215 174.181 176.094 0.503 0.000 1.016 231 V CA -1.940 60.686 62.300 0.544 0.000 0.840 231 V CB 1.537 33.623 31.823 0.438 0.000 0.994 231 V HN 0.503 nan 8.190 nan 0.000 0.431 232 P HA 0.273 nan 4.420 nan 0.000 0.287 232 P C -0.647 176.643 177.300 -0.017 0.000 1.281 232 P CA -0.546 62.251 63.100 -0.505 0.000 0.781 232 P CB 0.895 31.691 31.700 -1.508 0.000 0.903 233 K N 4.734 125.197 120.400 0.105 0.000 2.402 233 K HA 0.261 4.576 4.320 -0.008 0.000 0.285 233 K C 0.663 177.369 176.600 0.175 0.000 1.054 233 K CA 0.055 56.484 56.287 0.237 0.000 1.001 233 K CB -0.060 32.521 32.500 0.134 0.000 0.946 233 K HN 0.533 nan 8.250 nan 0.000 0.473 234 I N 0.137 120.873 120.570 0.276 0.000 3.239 234 I HA 0.618 4.784 4.170 -0.008 0.000 0.314 234 I C -2.838 173.411 176.117 0.220 0.000 1.126 234 I CA -3.498 57.919 61.300 0.195 0.000 0.973 234 I CB 2.205 40.293 38.000 0.146 0.000 1.252 234 I HN 0.231 nan 8.210 nan 0.000 0.463 235 P HA 0.331 nan 4.420 nan 0.000 0.286 235 P C -1.140 176.129 177.300 -0.051 0.000 1.261 235 P CA -0.338 62.775 63.100 0.021 0.000 0.821 235 P CB 1.401 33.138 31.700 0.062 0.000 1.013 236 S N 2.122 117.594 115.700 -0.381 0.000 2.508 236 S HA 0.590 5.056 4.470 -0.008 0.000 0.284 236 S C -0.147 174.404 174.600 -0.081 0.000 1.192 236 S CA -0.502 57.395 58.200 -0.505 0.000 1.070 236 S CB 0.338 62.788 63.200 -1.251 0.000 1.004 236 S HN 0.473 nan 8.310 nan 0.000 0.493 237 M N 3.923 123.639 119.600 0.193 0.000 1.999 237 M HA 0.315 4.790 4.480 -0.008 0.000 0.299 237 M C -0.552 175.917 176.300 0.283 0.000 0.900 237 M CA -0.513 54.943 55.300 0.259 0.000 0.904 237 M CB 0.526 33.146 32.600 0.033 0.000 1.477 237 M HN 0.525 nan 8.290 nan 0.000 0.403 238 K N 4.063 124.688 120.400 0.376 0.000 2.466 238 K HA -0.016 4.299 4.320 -0.008 0.000 0.278 238 K C 0.940 177.623 176.600 0.138 0.000 1.048 238 K CA -0.071 56.375 56.287 0.264 0.000 1.088 238 K CB 0.637 33.250 32.500 0.189 0.000 0.884 238 K HN 0.816 nan 8.250 nan 0.000 0.478 239 M N 2.889 122.563 119.600 0.123 0.000 2.089 239 M HA -0.232 4.243 4.480 -0.008 0.000 0.257 239 M C 2.198 178.530 176.300 0.053 0.000 1.071 239 M CA 2.643 57.984 55.300 0.068 0.000 1.096 239 M CB -1.741 30.906 32.600 0.079 0.000 1.330 239 M HN 0.943 nan 8.290 nan 0.000 0.403 240 T N -0.688 113.904 114.554 0.064 0.000 2.594 240 T HA -0.253 4.093 4.350 -0.008 0.000 0.266 240 T C 1.414 176.143 174.700 0.048 0.000 1.070 240 T CA 2.111 64.246 62.100 0.058 0.000 1.166 240 T CB -0.928 67.964 68.868 0.039 0.000 0.862 240 T HN 0.348 nan 8.240 nan 0.000 0.436 241 D N 1.771 122.189 120.400 0.029 0.000 2.104 241 D HA -0.071 4.564 4.640 -0.008 0.000 0.194 241 D C 2.128 178.430 176.300 0.005 0.000 0.994 241 D CA 1.171 55.179 54.000 0.014 0.000 0.830 241 D CB -0.654 40.151 40.800 0.008 0.000 0.959 241 D HN 0.389 nan 8.370 nan 0.000 0.452 242 L N 0.747 121.953 121.223 -0.028 0.000 2.450 242 L HA -0.100 4.235 4.340 -0.008 0.000 0.225 242 L C 1.890 178.767 176.870 0.013 0.000 1.145 242 L CA 1.056 55.836 54.840 -0.100 0.000 0.801 242 L CB -0.596 41.325 42.059 -0.231 0.000 0.924 242 L HN -0.043 nan 8.230 nan 0.000 0.447 243 A N 0.434 123.325 122.820 0.118 0.000 1.843 243 A HA -0.126 4.190 4.320 -0.008 0.000 0.213 243 A C 2.153 179.833 177.584 0.159 0.000 1.202 243 A CA 1.322 53.529 52.037 0.284 0.000 0.607 243 A CB -0.626 18.508 19.000 0.223 0.000 0.847 243 A HN 0.543 nan 8.150 nan 0.000 0.445 244 K N 0.424 120.870 120.400 0.076 0.000 2.362 244 K HA -0.065 4.250 4.320 -0.008 0.000 0.202 244 K C 1.776 178.396 176.600 0.033 0.000 1.045 244 K CA 1.446 57.755 56.287 0.037 0.000 0.936 244 K CB -0.554 31.957 32.500 0.019 0.000 0.747 244 K HN 0.319 nan 8.250 nan 0.000 0.467 245 A N 2.448 125.293 122.820 0.042 0.000 1.825 245 A HA 0.005 4.321 4.320 -0.008 0.000 0.214 245 A C 2.100 179.711 177.584 0.044 0.000 1.206 245 A CA 0.888 52.938 52.037 0.023 0.000 0.609 245 A CB -0.650 18.343 19.000 -0.012 0.000 0.851 245 A HN 0.274 nan 8.150 nan 0.000 0.445 246 L N -0.368 120.918 121.223 0.105 0.000 2.713 246 L HA 0.326 4.661 4.340 -0.008 0.000 0.245 246 L C 0.330 177.236 176.870 0.059 0.000 1.169 246 L CA 0.432 55.348 54.840 0.127 0.000 0.962 246 L CB -0.564 41.666 42.059 0.286 0.000 1.161 246 L HN 0.495 nan 8.230 nan 0.000 0.427 247 A N -1.602 121.231 122.820 0.023 0.000 1.476 247 A HA 0.301 4.616 4.320 -0.008 0.000 0.244 247 A C -2.292 175.281 177.584 -0.017 0.000 1.127 247 A CA -0.754 51.264 52.037 -0.030 0.000 0.900 247 A CB -0.064 18.874 19.000 -0.103 0.000 0.969 247 A HN -0.011 nan 8.150 nan 0.000 0.390 248 P HA -0.141 nan 4.420 nan 0.000 0.216 248 P C 0.214 177.505 177.300 -0.015 0.000 1.157 248 P CA 2.016 65.110 63.100 -0.009 0.000 0.880 248 P CB 0.092 31.786 31.700 -0.010 0.000 0.791 249 N N -2.069 116.615 118.700 -0.026 0.000 2.500 249 N HA 0.277 5.012 4.740 -0.008 0.000 0.291 249 N C -1.287 174.197 175.510 -0.044 0.000 1.092 249 N CA -0.273 52.759 53.050 -0.030 0.000 0.890 249 N CB 1.811 40.284 38.487 -0.023 0.000 1.466 249 N HN -0.217 nan 8.380 nan 0.000 0.507 250 T N 1.019 115.541 114.554 -0.054 0.000 2.886 250 T HA 0.402 4.748 4.350 -0.008 0.000 0.330 250 T C -2.984 171.676 174.700 -0.067 0.000 1.488 250 T CA -0.664 61.394 62.100 -0.070 0.000 1.054 250 T CB 2.219 71.023 68.868 -0.107 0.000 1.348 250 T HN 0.407 nan 8.240 nan 0.000 0.489 251 P HA 0.177 nan 4.420 nan 0.000 0.260 251 P C 0.026 177.287 177.300 -0.064 0.000 1.651 251 P CA -0.071 62.998 63.100 -0.051 0.000 1.139 251 P CB -0.385 31.290 31.700 -0.042 0.000 1.756 252 T N 2.029 116.545 114.554 -0.063 0.000 2.855 252 T HA 0.100 4.445 4.350 -0.008 0.000 0.314 252 T C -0.173 174.507 174.700 -0.032 0.000 1.077 252 T CA -0.008 62.052 62.100 -0.067 0.000 1.095 252 T CB 0.293 69.137 68.868 -0.041 0.000 0.987 252 T HN 0.320 nan 8.240 nan 0.000 0.546 253 K N 4.133 124.520 120.400 -0.021 0.000 2.471 253 K HA 0.413 4.729 4.320 -0.008 0.000 0.252 253 K C -0.586 176.031 176.600 0.029 0.000 0.938 253 K CA -0.713 55.575 56.287 0.002 0.000 0.796 253 K CB 0.998 33.497 32.500 -0.002 0.000 1.161 253 K HN 0.621 nan 8.250 nan 0.000 0.425 254 I N 7.365 127.954 120.570 0.032 0.000 2.278 254 I HA 0.009 4.175 4.170 -0.008 0.000 0.300 254 I C 1.223 177.367 176.117 0.045 0.000 1.174 254 I CA -0.097 61.230 61.300 0.044 0.000 1.347 254 I CB -0.008 38.014 38.000 0.036 0.000 1.473 254 I HN 0.669 nan 8.210 nan 0.000 0.595 255 I N 4.163 124.768 120.570 0.058 0.000 2.209 255 I HA 0.062 4.228 4.170 -0.008 0.000 0.220 255 I C 1.229 177.378 176.117 0.053 0.000 1.056 255 I CA 0.778 62.113 61.300 0.057 0.000 1.354 255 I CB -0.263 37.783 38.000 0.076 0.000 1.145 255 I HN 0.587 nan 8.210 nan 0.000 0.396 256 G N -0.232 108.604 108.800 0.059 0.000 2.579 256 G HA2 0.422 4.377 3.960 -0.008 0.000 0.292 256 G HA3 0.422 4.377 3.960 -0.008 0.000 0.292 256 G C -1.139 173.791 174.900 0.051 0.000 1.484 256 G CA -0.801 44.329 45.100 0.050 0.000 0.813 256 G HN 0.166 nan 8.290 nan 0.000 0.515 257 I N 1.965 122.558 120.570 0.039 0.000 2.671 257 I HA 0.043 4.208 4.170 -0.008 0.000 0.285 257 I C 1.212 177.354 176.117 0.041 0.000 1.148 257 I CA -0.048 61.272 61.300 0.033 0.000 1.386 257 I CB 0.121 38.133 38.000 0.020 0.000 1.406 257 I HN 0.268 nan 8.210 nan 0.000 0.540 258 R N 6.742 127.269 120.500 0.046 0.000 2.784 258 R HA 0.154 4.489 4.340 -0.008 0.000 0.266 258 R C -2.205 174.125 176.300 0.049 0.000 1.044 258 R CA -1.421 54.715 56.100 0.058 0.000 1.151 258 R CB -0.419 29.913 30.300 0.053 0.000 1.037 258 R HN 0.309 nan 8.270 nan 0.000 0.478 259 P HA -0.106 nan 4.420 nan 0.000 0.264 259 P C 0.457 177.770 177.300 0.021 0.000 1.179 259 P CA 1.084 64.204 63.100 0.032 0.000 0.763 259 P CB 0.376 32.094 31.700 0.030 0.000 0.806 260 G N 1.525 110.327 108.800 0.004 0.000 2.244 260 G HA2 -0.334 3.621 3.960 -0.008 0.000 0.274 260 G HA3 -0.334 3.621 3.960 -0.008 0.000 0.274 260 G C 0.224 175.135 174.900 0.018 0.000 1.002 260 G CA 0.291 45.397 45.100 0.010 0.000 0.740 260 G HN 0.686 nan 8.290 nan 0.000 0.516 261 E N 0.495 120.703 120.200 0.013 0.000 2.105 261 E HA 0.371 4.717 4.350 -0.008 0.000 0.285 261 E C 1.044 177.643 176.600 -0.001 0.000 1.055 261 E CA -0.638 55.766 56.400 0.008 0.000 0.843 261 E CB 0.346 30.049 29.700 0.006 0.000 1.067 261 E HN 0.389 nan 8.360 nan 0.000 0.398 262 K N 3.133 123.532 120.400 -0.001 0.000 2.244 262 K HA 0.067 4.382 4.320 -0.008 0.000 0.242 262 K C 0.843 177.418 176.600 -0.042 0.000 1.082 262 K CA 0.015 56.295 56.287 -0.011 0.000 0.841 262 K CB 0.442 32.943 32.500 0.002 0.000 1.129 262 K HN 0.550 nan 8.250 nan 0.000 0.516 263 L N -0.510 120.668 121.223 -0.074 0.000 2.766 263 L HA 0.139 4.475 4.340 -0.008 0.000 0.241 263 L C -0.360 176.264 176.870 -0.410 0.000 1.080 263 L CA 0.097 54.812 54.840 -0.209 0.000 0.909 263 L CB 0.623 42.563 42.059 -0.200 0.000 1.277 263 L HN 0.506 nan 8.230 nan 0.000 0.510 264 H N 1.121 120.185 119.070 -0.010 0.000 3.240 264 H HA 0.300 4.852 4.556 -0.008 0.000 0.326 264 H C -0.859 174.474 175.328 0.008 0.000 1.015 264 H CA -0.671 55.370 56.048 -0.012 0.000 1.504 264 H CB 1.414 31.132 29.762 -0.073 0.000 1.754 264 H HN 0.014 nan 8.280 nan 0.000 0.505 265 E N 2.430 122.723 120.200 0.155 0.000 2.360 265 E HA 0.182 4.527 4.350 -0.008 0.000 0.269 265 E C 0.153 176.881 176.600 0.213 0.000 1.022 265 E CA -0.415 56.078 56.400 0.155 0.000 0.887 265 E CB 2.010 31.819 29.700 0.183 0.000 0.990 265 E HN 0.189 nan 8.360 nan 0.000 0.426 266 V N 3.588 123.555 119.914 0.089 0.000 2.483 266 V HA 0.151 4.267 4.120 -0.008 0.000 0.295 266 V C 0.767 176.805 176.094 -0.094 0.000 1.035 266 V CA -0.471 61.844 62.300 0.025 0.000 0.896 266 V CB 1.525 33.331 31.823 -0.028 0.000 0.986 266 V HN 0.665 nan 8.190 nan 0.000 0.447 267 M N 4.201 123.683 119.600 -0.197 0.000 2.657 267 M HA 0.468 4.944 4.480 -0.008 0.000 0.262 267 M C 0.103 176.329 176.300 -0.122 0.000 1.213 267 M CA 1.553 56.681 55.300 -0.288 0.000 1.182 267 M CB 0.491 32.755 32.600 -0.559 0.000 1.303 267 M HN 0.480 nan 8.290 nan 0.000 0.501 268 I N 0.679 121.175 120.570 -0.124 0.000 2.534 268 I HA 0.366 4.531 4.170 -0.008 0.000 0.288 268 I C -2.391 173.586 176.117 -0.233 0.000 1.077 268 I CA -2.202 58.987 61.300 -0.184 0.000 1.051 268 I CB 2.216 40.048 38.000 -0.280 0.000 1.234 268 I HN -0.041 nan 8.210 nan 0.000 0.425 269 P HA 0.085 nan 4.420 nan 0.000 0.271 269 P C 0.221 177.407 177.300 -0.188 0.000 1.233 269 P CA -0.324 62.681 63.100 -0.159 0.000 0.789 269 P CB 0.892 32.519 31.700 -0.122 0.000 0.951 270 K N 0.910 121.228 120.400 -0.136 0.000 2.186 270 K HA -0.078 4.237 4.320 -0.008 0.000 0.202 270 K C 0.880 177.442 176.600 -0.064 0.000 1.052 270 K CA 1.108 57.332 56.287 -0.106 0.000 0.965 270 K CB -0.053 32.410 32.500 -0.062 0.000 0.746 270 K HN 0.344 nan 8.250 nan 0.000 0.457 271 D N 0.709 121.074 120.400 -0.059 0.000 2.340 271 D HA -0.013 4.623 4.640 -0.008 0.000 0.220 271 D C 0.379 176.626 176.300 -0.089 0.000 1.039 271 D CA 0.636 54.627 54.000 -0.014 0.000 0.866 271 D CB 0.554 41.355 40.800 0.003 0.000 0.913 271 D HN 0.331 nan 8.370 nan 0.000 0.523 272 E N -0.887 119.177 120.200 -0.228 0.000 2.641 272 E HA -0.010 4.335 4.350 -0.008 0.000 0.224 272 E C 1.851 178.156 176.600 -0.491 0.000 0.951 272 E CA -0.028 56.102 56.400 -0.450 0.000 1.102 272 E CB 0.702 30.247 29.700 -0.257 0.000 1.091 272 E HN 0.065 nan 8.360 nan 0.000 0.507 273 S N 1.487 117.023 115.700 -0.274 0.000 2.392 273 S HA -0.281 4.185 4.470 -0.008 0.000 0.232 273 S C 1.895 176.448 174.600 -0.079 0.000 1.041 273 S CA 1.931 60.075 58.200 -0.093 0.000 1.026 273 S CB -0.881 62.347 63.200 0.048 0.000 0.845 273 S HN 0.540 nan 8.310 nan 0.000 0.465 274 H N 0.896 119.984 119.070 0.029 0.000 2.566 274 H HA 0.244 4.795 4.556 -0.008 0.000 0.285 274 H C 1.450 176.784 175.328 0.010 0.000 1.041 274 H CA 1.123 57.183 56.048 0.020 0.000 1.207 274 H CB -0.567 29.199 29.762 0.006 0.000 1.353 274 H HN 0.441 nan 8.280 nan 0.000 0.604 275 L N -0.550 120.577 121.223 -0.159 0.000 2.537 275 L HA 0.420 4.755 4.340 -0.008 0.000 0.224 275 L C 1.431 178.286 176.870 -0.027 0.000 1.065 275 L CA 0.072 54.871 54.840 -0.067 0.000 0.860 275 L CB -0.032 41.931 42.059 -0.160 0.000 1.086 275 L HN 0.368 nan 8.230 nan 0.000 0.482 276 A N 0.894 123.707 122.820 -0.012 0.000 2.448 276 A HA 0.442 4.757 4.320 -0.008 0.000 0.239 276 A C -0.381 177.278 177.584 0.125 0.000 1.080 276 A CA 0.329 52.414 52.037 0.080 0.000 0.779 276 A CB 0.164 19.219 19.000 0.092 0.000 1.026 276 A HN 0.234 nan 8.150 nan 0.000 0.499 277 L N 1.188 122.541 121.223 0.217 0.000 2.504 277 L HA 0.286 4.622 4.340 -0.008 0.000 0.265 277 L C -0.033 176.874 176.870 0.061 0.000 0.975 277 L CA -0.276 54.618 54.840 0.091 0.000 0.864 277 L CB 1.628 43.769 42.059 0.137 0.000 1.212 277 L HN 0.984 nan 8.230 nan 0.000 0.416 278 E N 2.488 122.628 120.200 -0.101 0.000 2.373 278 E HA 0.405 4.750 4.350 -0.008 0.000 0.267 278 E C -1.354 174.773 176.600 -0.788 0.000 1.032 278 E CA 0.041 56.203 56.400 -0.397 0.000 0.889 278 E CB 0.805 30.320 29.700 -0.308 0.000 0.984 278 E HN 0.293 nan 8.360 nan 0.000 0.425 279 F N 1.272 120.742 119.950 -0.800 0.000 2.664 279 F HA 0.192 4.715 4.527 -0.008 0.000 0.329 279 F C 1.381 176.797 175.800 -0.640 0.000 1.090 279 F CA -0.762 56.772 58.000 -0.777 0.000 0.978 279 F CB 1.258 39.354 39.000 -1.506 0.000 1.378 279 F HN 0.585 nan 8.300 nan 0.000 0.495 280 E N 0.361 120.437 120.200 -0.207 0.000 2.070 280 E HA -0.239 4.106 4.350 -0.008 0.000 0.197 280 E C 0.442 176.977 176.600 -0.108 0.000 1.004 280 E CA 2.155 58.482 56.400 -0.123 0.000 0.805 280 E CB 0.024 29.723 29.700 -0.003 0.000 0.744 280 E HN 0.691 nan 8.360 nan 0.000 0.451 281 D N -1.719 118.660 120.400 -0.035 0.000 2.540 281 D HA 0.092 4.728 4.640 -0.008 0.000 0.229 281 D C 0.096 176.517 176.300 0.201 0.000 1.250 281 D CA -0.265 53.787 54.000 0.086 0.000 0.817 281 D CB -0.046 40.871 40.800 0.195 0.000 1.060 281 D HN 0.177 nan 8.370 nan 0.000 0.508 282 F N -1.334 118.609 119.950 -0.011 0.000 2.831 282 F HA 0.738 5.260 4.527 -0.007 0.000 0.318 282 F C -2.037 173.736 175.800 -0.044 0.000 1.174 282 F CA -1.599 56.444 58.000 0.072 0.000 0.918 282 F CB 0.871 40.078 39.000 0.345 0.000 1.364 282 F HN -0.302 nan 8.300 nan 0.000 0.475 283 F N 1.143 121.375 119.950 0.470 0.000 2.593 283 F HA 0.763 5.284 4.527 -0.009 0.000 0.320 283 F C -0.607 175.438 175.800 0.407 0.000 1.060 283 F CA -1.150 57.053 58.000 0.339 0.000 0.940 283 F CB 2.322 41.433 39.000 0.185 0.000 1.268 283 F HN 0.397 nan 8.300 nan 0.000 0.475 284 I N 3.630 124.524 120.570 0.540 0.000 2.517 284 I HA 0.307 4.472 4.170 -0.008 0.000 0.280 284 I C -1.071 175.114 176.117 0.113 0.000 1.061 284 I CA -0.251 61.181 61.300 0.220 0.000 1.091 284 I CB 1.286 39.419 38.000 0.222 0.000 1.205 284 I HN 0.362 nan 8.210 nan 0.000 0.459 285 I N 6.065 126.647 120.570 0.019 0.000 2.363 285 I HA 0.122 4.287 4.170 -0.008 0.000 0.292 285 I C 0.556 176.578 176.117 -0.158 0.000 1.075 285 I CA -0.115 61.156 61.300 -0.049 0.000 1.333 285 I CB 0.334 38.303 38.000 -0.052 0.000 1.415 285 I HN 0.518 nan 8.210 nan 0.000 0.502 286 Q N 7.367 127.042 119.800 -0.209 0.000 2.394 286 Q HA 0.205 4.540 4.340 -0.008 0.000 0.248 286 Q C -2.161 173.671 176.000 -0.280 0.000 0.992 286 Q CA -1.584 53.973 55.803 -0.411 0.000 0.888 286 Q CB 0.221 28.740 28.738 -0.365 0.000 1.257 286 Q HN 0.360 nan 8.270 nan 0.000 0.462 287 P HA -0.104 nan 4.420 nan 0.000 0.265 287 P C 0.191 177.384 177.300 -0.179 0.000 1.187 287 P CA 0.492 63.476 63.100 -0.193 0.000 0.766 287 P CB 0.475 32.012 31.700 -0.273 0.000 0.820 288 T N 0.021 114.499 114.554 -0.128 0.000 3.129 288 T HA 0.201 4.546 4.350 -0.008 0.000 0.251 288 T C 0.758 175.388 174.700 -0.117 0.000 1.117 288 T CA 0.105 62.154 62.100 -0.084 0.000 1.034 288 T CB -0.911 67.929 68.868 -0.046 0.000 0.968 288 T HN 0.408 nan 8.240 nan 0.000 0.526 289 I N -2.997 117.441 120.570 -0.219 0.000 3.108 289 I HA 0.772 4.938 4.170 -0.008 0.000 0.312 289 I C -1.075 174.783 176.117 -0.431 0.000 1.095 289 I CA -1.516 59.628 61.300 -0.260 0.000 1.000 289 I CB 2.302 40.165 38.000 -0.228 0.000 1.229 289 I HN -0.238 nan 8.210 nan 0.000 0.454 290 S N 1.884 117.389 115.700 -0.326 0.000 2.451 290 S HA 0.668 5.133 4.470 -0.008 0.000 0.301 290 S C -0.728 173.725 174.600 -0.246 0.000 1.116 290 S CA -0.403 57.624 58.200 -0.288 0.000 1.093 290 S CB 0.865 64.002 63.200 -0.105 0.000 1.017 290 S HN 0.352 nan 8.310 nan 0.000 0.482 291 F N 1.434 121.425 119.950 0.069 0.000 2.411 291 F HA 0.386 4.908 4.527 -0.008 0.000 0.324 291 F C 1.998 177.824 175.800 0.044 0.000 1.086 291 F CA -0.974 57.065 58.000 0.065 0.000 1.028 291 F CB 0.484 39.541 39.000 0.095 0.000 1.284 291 F HN 0.573 nan 8.300 nan 0.000 0.501 292 Q N -0.391 119.561 119.800 0.253 0.000 2.124 292 Q HA -0.064 4.271 4.340 -0.008 0.000 0.202 292 Q C 0.019 176.084 176.000 0.109 0.000 0.977 292 Q CA 1.333 57.212 55.803 0.126 0.000 0.850 292 Q CB -0.216 28.567 28.738 0.075 0.000 0.901 292 Q HN 0.530 nan 8.270 nan 0.000 0.429 293 T N 3.567 118.202 114.554 0.134 0.000 3.029 293 T HA 0.249 4.595 4.350 -0.008 0.000 0.346 293 T C -2.285 172.495 174.700 0.133 0.000 1.211 293 T CA -1.256 60.898 62.100 0.090 0.000 1.009 293 T CB 1.166 70.061 68.868 0.044 0.000 1.084 293 T HN 0.120 nan 8.240 nan 0.000 0.536 294 P HA 0.325 nan 4.420 nan 0.000 0.271 294 P C -0.673 176.629 177.300 0.004 0.000 1.233 294 P CA -0.444 62.721 63.100 0.108 0.000 0.789 294 P CB 1.096 32.836 31.700 0.067 0.000 0.951 295 K N -0.068 120.289 120.400 -0.071 0.000 2.532 295 K HA 0.306 4.621 4.320 -0.008 0.000 0.265 295 K C -1.292 175.047 176.600 -0.435 0.000 0.948 295 K CA -0.681 55.376 56.287 -0.384 0.000 0.842 295 K CB 1.437 33.531 32.500 -0.676 0.000 1.392 295 K HN 0.277 nan 8.250 nan 0.000 0.436 296 D N 1.404 121.544 120.400 -0.433 0.000 2.456 296 D HA 0.144 4.779 4.640 -0.008 0.000 0.219 296 D C -0.233 175.947 176.300 -0.201 0.000 1.126 296 D CA -0.186 53.697 54.000 -0.194 0.000 0.890 296 D CB 0.302 41.049 40.800 -0.089 0.000 1.025 296 D HN 0.422 nan 8.370 nan 0.000 0.511 297 Y N 1.224 121.570 120.300 0.076 0.000 2.632 297 Y HA -0.040 4.506 4.550 -0.008 0.000 0.301 297 Y C 2.455 178.551 175.900 0.327 0.000 1.172 297 Y CA 0.810 59.032 58.100 0.203 0.000 1.328 297 Y CB -0.203 38.358 38.460 0.167 0.000 1.016 297 Y HN 0.421 nan 8.280 nan 0.000 0.529 298 T N -2.663 112.096 114.554 0.341 0.000 3.085 298 T HA 0.069 4.415 4.350 -0.008 0.000 0.263 298 T C 0.446 175.372 174.700 0.377 0.000 1.127 298 T CA 0.413 62.694 62.100 0.302 0.000 1.103 298 T CB -0.140 68.799 68.868 0.119 0.000 0.921 298 T HN 0.182 nan 8.240 nan 0.000 0.510 299 L N 3.319 124.757 121.223 0.358 0.000 2.366 299 L HA 0.361 4.696 4.340 -0.008 0.000 0.266 299 L C 0.531 177.630 176.870 0.382 0.000 1.010 299 L CA -0.887 54.159 54.840 0.344 0.000 0.879 299 L CB 1.408 43.614 42.059 0.245 0.000 1.228 299 L HN 0.306 nan 8.230 nan 0.000 0.439 300 T N -1.232 113.513 114.554 0.317 0.000 2.791 300 T HA -0.060 4.286 4.350 -0.008 0.000 0.323 300 T C 0.889 175.575 174.700 -0.023 0.000 1.082 300 T CA -0.231 61.949 62.100 0.133 0.000 1.084 300 T CB 0.913 69.835 68.868 0.090 0.000 0.992 300 T HN 0.475 nan 8.240 nan 0.000 0.547 301 K N 0.385 120.639 120.400 -0.244 0.000 2.611 301 K HA 0.218 4.534 4.320 -0.008 0.000 0.193 301 K C 0.895 177.337 176.600 -0.263 0.000 1.026 301 K CA 0.206 56.316 56.287 -0.294 0.000 1.063 301 K CB -0.373 31.911 32.500 -0.360 0.000 0.839 301 K HN 0.574 nan 8.250 nan 0.000 0.505 302 L N -0.200 120.919 121.223 -0.173 0.000 2.857 302 L HA 0.126 4.461 4.340 -0.008 0.000 0.249 302 L C -0.074 176.801 176.870 0.008 0.000 1.172 302 L CA -0.180 54.591 54.840 -0.116 0.000 0.980 302 L CB -0.012 42.023 42.059 -0.040 0.000 1.299 302 L HN 0.395 nan 8.230 nan 0.000 0.535 303 H N -1.520 117.599 119.070 0.081 0.000 4.515 303 H HA -0.186 4.366 4.556 -0.008 0.000 0.114 303 H C 0.433 175.852 175.328 0.152 0.000 0.658 303 H CA 0.911 57.022 56.048 0.105 0.000 1.231 303 H CB -0.953 28.853 29.762 0.074 0.000 0.647 303 H HN 0.456 nan 8.280 nan 0.000 0.590 304 E N 2.795 123.166 120.200 0.285 0.000 2.868 304 E HA 0.066 4.412 4.350 -0.008 0.000 0.246 304 E C 0.752 177.606 176.600 0.424 0.000 0.962 304 E CA 0.585 57.185 56.400 0.333 0.000 0.955 304 E CB 0.601 30.523 29.700 0.371 0.000 0.903 304 E HN 0.128 nan 8.360 nan 0.000 0.524 305 K N 1.834 122.411 120.400 0.294 0.000 2.107 305 K HA 0.502 4.817 4.320 -0.008 0.000 0.251 305 K C -0.267 176.339 176.600 0.011 0.000 1.012 305 K CA -0.219 56.181 56.287 0.187 0.000 0.920 305 K CB 1.387 33.932 32.500 0.075 0.000 1.033 305 K HN 0.507 nan 8.250 nan 0.000 0.478 306 G N 1.992 110.649 108.800 -0.238 0.000 2.746 306 G HA2 0.358 4.314 3.960 -0.008 0.000 0.297 306 G HA3 0.358 4.314 3.960 -0.008 0.000 0.297 306 G C -1.582 173.050 174.900 -0.448 0.000 1.426 306 G CA -0.593 44.020 45.100 -0.813 0.000 0.989 306 G HN 0.398 nan 8.290 nan 0.000 0.520 307 Q N 0.733 120.273 119.800 -0.434 0.000 2.306 307 Q HA 0.281 4.616 4.340 -0.008 0.000 0.265 307 Q C 0.379 176.247 176.000 -0.221 0.000 1.022 307 Q CA -0.722 54.936 55.803 -0.242 0.000 0.853 307 Q CB 2.944 31.568 28.738 -0.189 0.000 1.327 307 Q HN 0.872 nan 8.270 nan 0.000 0.449 308 K N -0.400 119.930 120.400 -0.117 0.000 2.633 308 K HA 0.344 4.660 4.320 -0.008 0.000 0.283 308 K C 0.484 177.046 176.600 -0.063 0.000 1.081 308 K CA -0.382 55.870 56.287 -0.058 0.000 0.923 308 K CB -0.134 32.360 32.500 -0.009 0.000 1.110 308 K HN 0.352 nan 8.250 nan 0.000 0.480 309 V N -5.087 114.815 119.914 -0.020 0.000 3.141 309 V HA 0.653 4.768 4.120 -0.008 0.000 0.312 309 V C -0.500 175.591 176.094 -0.005 0.000 1.157 309 V CA -1.078 61.184 62.300 -0.063 0.000 1.041 309 V CB 1.242 32.990 31.823 -0.125 0.000 1.071 309 V HN 0.960 nan 8.190 nan 0.000 0.441 310 A N 2.789 125.597 122.820 -0.020 0.000 2.553 310 A HA 0.377 4.693 4.320 -0.008 0.000 0.258 310 A C -1.629 176.020 177.584 0.108 0.000 1.069 310 A CA -0.456 51.608 52.037 0.045 0.000 0.767 310 A CB -0.740 18.291 19.000 0.052 0.000 0.997 310 A HN 0.818 nan 8.150 nan 0.000 0.512 311 P HA 0.014 nan 4.420 nan 0.000 0.245 311 P C -0.489 176.869 177.300 0.097 0.000 1.670 311 P CA 0.809 63.967 63.100 0.096 0.000 1.146 311 P CB -0.053 31.690 31.700 0.070 0.000 1.954 312 D N -0.630 119.844 120.400 0.123 0.000 2.756 312 D HA -0.119 4.516 4.640 -0.008 0.000 0.661 312 D C 0.103 176.479 176.300 0.126 0.000 0.574 312 D CA -0.342 53.719 54.000 0.101 0.000 1.160 312 D CB -1.365 39.487 40.800 0.087 0.000 1.400 312 D HN 0.113 nan 8.370 nan 0.000 0.314 313 F N 3.073 123.027 119.950 0.007 0.000 2.623 313 F HA 0.213 4.734 4.527 -0.010 0.000 0.381 313 F C 0.401 176.196 175.800 -0.008 0.000 1.081 313 F CA 0.551 58.551 58.000 -0.001 0.000 1.293 313 F CB 0.519 39.502 39.000 -0.028 0.000 1.006 313 F HN 0.051 nan 8.300 nan 0.000 0.578 314 E N 6.166 125.964 120.200 -0.670 0.000 2.768 314 E HA 0.045 4.390 4.350 -0.008 0.000 0.290 314 E C -1.677 174.548 176.600 -0.625 0.000 1.100 314 E CA -0.738 55.289 56.400 -0.623 0.000 0.768 314 E CB 0.166 29.738 29.700 -0.213 0.000 1.501 314 E HN 0.624 nan 8.360 nan 0.000 0.384 315 Y N 2.834 122.390 120.300 -1.241 0.000 2.781 315 Y HA 0.062 4.606 4.550 -0.009 0.000 0.365 315 Y C -0.225 175.635 175.900 -0.067 0.000 1.291 315 Y CA 0.341 58.140 58.100 -0.502 0.000 1.772 315 Y CB -0.233 38.001 38.460 -0.378 0.000 1.361 315 Y HN 0.266 nan 8.280 nan 0.000 0.484 316 S N 2.262 117.970 115.700 0.013 0.000 2.621 316 S HA 0.391 4.856 4.470 -0.008 0.000 0.302 316 S C 1.146 175.699 174.600 -0.079 0.000 1.093 316 S CA -0.157 58.087 58.200 0.073 0.000 1.017 316 S CB 1.180 64.473 63.200 0.156 0.000 1.077 316 S HN 0.693 nan 8.310 nan 0.000 0.517 317 S N 2.105 117.658 115.700 -0.244 0.000 2.383 317 S HA -0.176 4.289 4.470 -0.008 0.000 0.227 317 S C 1.934 176.245 174.600 -0.483 0.000 1.026 317 S CA 1.481 59.068 58.200 -1.022 0.000 0.981 317 S CB -0.969 61.699 63.200 -0.887 0.000 0.818 317 S HN 0.963 nan 8.310 nan 0.000 0.472 318 H N 3.450 122.383 119.070 -0.228 0.000 2.326 318 H HA -0.022 4.529 4.556 -0.008 0.000 0.301 318 H C 1.590 176.955 175.328 0.063 0.000 1.081 318 H CA 1.709 57.734 56.048 -0.039 0.000 1.334 318 H CB -1.212 28.289 29.762 -0.435 0.000 1.385 318 H HN 0.645 nan 8.280 nan 0.000 0.504 319 N N 1.324 119.543 118.700 -0.802 0.000 2.485 319 N HA -0.104 4.631 4.740 -0.008 0.000 0.199 319 N C -0.190 175.242 175.510 -0.130 0.000 1.236 319 N CA -0.109 52.605 53.050 -0.561 0.000 0.852 319 N CB -0.824 37.432 38.487 -0.385 0.000 1.018 319 N HN 0.258 nan 8.380 nan 0.000 0.457 320 N N 1.498 120.074 118.700 -0.207 0.000 2.508 320 N HA -0.020 4.716 4.740 -0.008 0.000 0.264 320 N C 1.159 176.633 175.510 -0.060 0.000 1.216 320 N CA -0.300 52.611 53.050 -0.232 0.000 0.943 320 N CB 0.672 38.718 38.487 -0.735 0.000 1.113 320 N HN 0.280 nan 8.380 nan 0.000 0.447 321 N N 2.044 120.771 118.700 0.045 0.000 2.197 321 N HA -0.126 4.610 4.740 -0.008 0.000 0.184 321 N C -0.045 175.574 175.510 0.182 0.000 1.030 321 N CA 0.849 54.001 53.050 0.171 0.000 0.851 321 N CB -0.491 38.087 38.487 0.152 0.000 1.003 321 N HN 0.821 nan 8.380 nan 0.000 0.430 322 Q N -0.947 118.851 119.800 -0.003 0.000 2.312 322 Q HA 0.407 4.743 4.340 -0.008 0.000 0.236 322 Q C -1.171 174.660 176.000 -0.282 0.000 0.965 322 Q CA -0.600 55.225 55.803 0.036 0.000 0.894 322 Q CB 0.828 29.594 28.738 0.046 0.000 1.225 322 Q HN 0.328 nan 8.270 nan 0.000 0.478 323 W N -0.040 121.287 121.300 0.044 0.000 3.018 323 W HA 0.576 5.241 4.660 0.007 0.000 0.382 323 W C -1.485 175.053 176.519 0.033 0.000 1.161 323 W CA -0.810 56.554 57.345 0.031 0.000 1.144 323 W CB 1.248 30.716 29.460 0.013 0.000 1.499 323 W HN 0.438 nan 8.180 nan 0.000 0.596 324 L N 1.832 123.225 121.223 0.283 0.000 2.372 324 L HA 0.370 4.705 4.340 -0.008 0.000 0.273 324 L C -0.227 176.706 176.870 0.106 0.000 0.989 324 L CA -0.864 54.063 54.840 0.145 0.000 0.841 324 L CB 1.343 43.451 42.059 0.081 0.000 1.225 324 L HN 0.328 nan 8.230 nan 0.000 0.414 325 E N 4.856 125.103 120.200 0.078 0.000 2.413 325 E HA 0.008 4.354 4.350 -0.008 0.000 0.263 325 E C -1.590 175.020 176.600 0.017 0.000 1.015 325 E CA -1.406 55.021 56.400 0.044 0.000 0.916 325 E CB 0.515 30.236 29.700 0.034 0.000 0.947 325 E HN 0.368 nan 8.360 nan 0.000 0.440 326 P HA -0.138 nan 4.420 nan 0.000 0.261 326 P C -0.435 176.858 177.300 -0.012 0.000 1.288 326 P CA 1.057 64.151 63.100 -0.011 0.000 0.751 326 P CB 0.292 31.988 31.700 -0.006 0.000 1.103 327 D N -1.056 119.341 120.400 -0.005 0.000 2.415 327 D HA -0.020 4.616 4.640 -0.008 0.000 0.269 327 D C 1.127 177.426 176.300 -0.001 0.000 1.099 327 D CA -0.039 53.959 54.000 -0.003 0.000 0.865 327 D CB 0.060 40.862 40.800 0.003 0.000 1.359 327 D HN 0.066 nan 8.370 nan 0.000 0.506 328 D N 1.255 121.658 120.400 0.004 0.000 2.219 328 D HA -0.094 4.541 4.640 -0.008 0.000 0.205 328 D C 2.160 178.457 176.300 -0.005 0.000 0.970 328 D CA 0.442 54.448 54.000 0.010 0.000 0.851 328 D CB 0.366 41.182 40.800 0.027 0.000 0.943 328 D HN 0.177 nan 8.370 nan 0.000 0.488 329 L N 0.582 121.787 121.223 -0.030 0.000 2.162 329 L HA 0.017 4.353 4.340 -0.008 0.000 0.205 329 L C 2.060 178.904 176.870 -0.044 0.000 1.086 329 L CA 1.097 55.899 54.840 -0.064 0.000 0.778 329 L CB -0.538 41.442 42.059 -0.132 0.000 0.928 329 L HN -0.082 nan 8.230 nan 0.000 0.446 330 L N -0.195 121.011 121.223 -0.030 0.000 2.127 330 L HA -0.200 4.135 4.340 -0.008 0.000 0.211 330 L C 1.550 178.416 176.870 -0.007 0.000 1.089 330 L CA 1.214 56.045 54.840 -0.016 0.000 0.757 330 L CB -0.708 41.346 42.059 -0.009 0.000 0.899 330 L HN 0.234 nan 8.230 nan 0.000 0.434 331 K N 0.193 120.591 120.400 -0.004 0.000 2.968 331 K HA 0.176 4.491 4.320 -0.008 0.000 0.249 331 K C 0.563 177.167 176.600 0.006 0.000 1.062 331 K CA 0.077 56.367 56.287 0.004 0.000 1.215 331 K CB 0.263 32.768 32.500 0.008 0.000 1.097 331 K HN 0.334 nan 8.250 nan 0.000 0.462 332 L N -1.189 120.035 121.223 0.002 0.000 1.918 332 L HA 0.137 4.472 4.340 -0.008 0.000 0.150 332 L C 0.689 177.565 176.870 0.010 0.000 1.315 332 L CA -0.338 54.507 54.840 0.009 0.000 1.085 332 L CB -0.253 41.809 42.059 0.005 0.000 2.248 332 L HN 0.179 nan 8.230 nan 0.000 0.481 333 L N 0.000 121.221 121.223 -0.003 0.000 2.949 333 L HA 0.000 4.335 4.340 -0.008 0.000 0.249 333 L CA 0.000 54.843 54.840 0.004 0.000 0.813 333 L CB 0.000 42.062 42.059 0.005 0.000 0.961 333 L HN 0.000 nan 8.230 nan 0.000 0.502