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 1oc1_1_A DATA FIRST_RESID 3 DATA SEQUENCE SVSKANVPKI DVSPLFGDDQ AAKMRVAQQI DAASRDTGFF YAVNHGINVQ DATA SEQUENCE RLSQKTKEFH MSITPEEKWD LAIRAYNKEH QDQVRAGYYL SIPGKKAVES DATA SEQUENCE FCYLNPNFTP DHPRIQAKTP THEVNVWPDE TKHPGFQDFA EQYYWDVFGL DATA SEQUENCE SSALLKGYAL ALGKEENFFA RHFKPDDTLA SVVLIRYPYL DPYPEAAIKT DATA SEQUENCE AADGTKLSFE WHEDVSLITV LYQSNVQNLQ VETAAGYQDI EADDTGYLIN DATA SEQUENCE CGSYMAHLTN NYYKAPIHRV KWVNAERQSL PFFVNLGYDS VIDPFDPREP DATA SEQUENCE NGKSDREPLS YGDYLQNGLV SLINKNGQT 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.610 174.600 0.016 0.000 1.055 3 S CA 0.000 58.208 58.200 0.013 0.000 1.107 3 S CB 0.000 63.205 63.200 0.009 0.000 0.593 4 V N 2.963 122.887 119.914 0.017 0.000 2.472 4 V HA 0.572 4.692 4.120 -0.001 0.000 0.290 4 V C 0.557 176.662 176.094 0.018 0.000 1.037 4 V CA -0.529 61.785 62.300 0.024 0.000 0.908 4 V CB 1.518 33.359 31.823 0.030 0.000 0.985 4 V HN 0.910 nan 8.190 nan 0.000 0.454 5 S N 3.486 119.198 115.700 0.020 0.000 2.576 5 S HA 0.227 4.697 4.470 -0.001 0.000 0.276 5 S C 0.073 174.680 174.600 0.012 0.000 1.339 5 S CA -0.436 57.772 58.200 0.013 0.000 1.039 5 S CB 0.507 63.714 63.200 0.010 0.000 0.902 5 S HN 0.745 nan 8.310 nan 0.000 0.516 6 K N 1.591 121.996 120.400 0.008 0.000 2.322 6 K HA 0.416 4.735 4.320 -0.001 0.000 0.283 6 K C 0.009 176.612 176.600 0.006 0.000 1.042 6 K CA -0.524 55.766 56.287 0.006 0.000 0.958 6 K CB 0.349 32.854 32.500 0.008 0.000 0.984 6 K HN 0.661 nan 8.250 nan 0.000 0.473 7 A N 4.246 127.065 122.820 -0.002 0.000 2.425 7 A HA 0.133 4.452 4.320 -0.001 0.000 0.249 7 A C -0.533 177.062 177.584 0.019 0.000 1.084 7 A CA -0.587 51.449 52.037 -0.001 0.000 0.781 7 A CB 0.106 19.086 19.000 -0.033 0.000 1.019 7 A HN 0.866 nan 8.150 nan 0.000 0.490 8 N N 0.988 119.705 118.700 0.028 0.000 2.406 8 N HA 0.325 5.065 4.740 -0.001 0.000 0.265 8 N C -0.994 174.558 175.510 0.071 0.000 1.203 8 N CA 0.247 53.324 53.050 0.045 0.000 0.945 8 N CB 0.743 39.252 38.487 0.035 0.000 1.165 8 N HN 0.279 nan 8.380 nan 0.000 0.485 9 V N 5.165 125.136 119.914 0.095 0.000 2.340 9 V HA 0.312 4.431 4.120 -0.001 0.000 0.277 9 V C -1.983 174.227 176.094 0.193 0.000 1.017 9 V CA -1.448 60.937 62.300 0.141 0.000 0.820 9 V CB 1.394 33.281 31.823 0.107 0.000 1.028 9 V HN 0.502 nan 8.190 nan 0.000 0.436 10 P HA 0.314 nan 4.420 nan 0.000 0.274 10 P C -0.736 176.713 177.300 0.248 0.000 1.231 10 P CA -0.487 62.709 63.100 0.160 0.000 0.790 10 P CB 1.163 32.915 31.700 0.086 0.000 0.951 11 K N 2.398 122.920 120.400 0.204 0.000 2.262 11 K HA 0.468 4.787 4.320 -0.001 0.000 0.282 11 K C -0.132 176.569 176.600 0.169 0.000 1.066 11 K CA -0.398 56.028 56.287 0.232 0.000 0.901 11 K CB 0.562 33.154 32.500 0.153 0.000 1.089 11 K HN 0.435 nan 8.250 nan 0.000 0.476 12 I N 2.251 122.952 120.570 0.218 0.000 2.362 12 I HA 0.052 4.222 4.170 -0.001 0.000 0.289 12 I C -0.116 176.087 176.117 0.144 0.000 0.994 12 I CA -0.850 60.518 61.300 0.113 0.000 1.158 12 I CB 1.466 39.453 38.000 -0.021 0.000 1.315 12 I HN 0.519 nan 8.210 nan 0.000 0.451 13 D N 6.515 126.969 120.400 0.090 0.000 2.348 13 D HA 0.042 4.682 4.640 -0.001 0.000 0.259 13 D C 0.922 177.280 176.300 0.095 0.000 1.296 13 D CA -0.086 53.972 54.000 0.096 0.000 0.931 13 D CB 1.322 42.160 40.800 0.064 0.000 1.067 13 D HN 0.398 nan 8.370 nan 0.000 0.503 14 V N 1.825 121.828 119.914 0.147 0.000 3.649 14 V HA -0.021 4.099 4.120 -0.001 0.000 0.275 14 V C 1.929 178.119 176.094 0.160 0.000 1.281 14 V CA 0.773 63.146 62.300 0.122 0.000 1.143 14 V CB -0.693 31.220 31.823 0.150 0.000 0.892 14 V HN 0.480 nan 8.190 nan 0.000 0.441 15 S N 1.502 117.342 115.700 0.233 0.000 2.387 15 S HA -0.099 4.371 4.470 -0.001 0.000 0.230 15 S C -0.009 174.753 174.600 0.269 0.000 1.035 15 S CA 1.731 60.138 58.200 0.344 0.000 1.014 15 S CB -2.050 61.273 63.200 0.205 0.000 0.836 15 S HN 0.581 nan 8.310 nan 0.000 0.466 16 P HA 0.035 nan 4.420 nan 0.000 0.222 16 P C 1.218 178.547 177.300 0.048 0.000 1.147 16 P CA 0.743 63.894 63.100 0.085 0.000 0.790 16 P CB -0.226 31.500 31.700 0.043 0.000 0.780 17 L N -2.990 118.212 121.223 -0.035 0.000 2.456 17 L HA -0.089 4.250 4.340 -0.001 0.000 0.224 17 L C 1.544 178.279 176.870 -0.225 0.000 1.148 17 L CA 0.985 55.727 54.840 -0.162 0.000 0.825 17 L CB -0.679 41.218 42.059 -0.270 0.000 0.937 17 L HN -0.023 nan 8.230 nan 0.000 0.450 18 F N -0.518 119.466 119.950 0.056 0.000 2.754 18 F HA 0.185 4.712 4.527 0.001 0.000 0.297 18 F C 1.709 177.537 175.800 0.046 0.000 1.122 18 F CA 0.084 58.117 58.000 0.056 0.000 1.400 18 F CB -0.284 38.750 39.000 0.057 0.000 1.117 18 F HN -0.056 nan 8.300 nan 0.000 0.587 19 G N -0.956 107.961 108.800 0.196 0.000 2.828 19 G HA2 0.266 4.226 3.960 -0.001 0.000 0.244 19 G HA3 0.266 4.226 3.960 -0.001 0.000 0.244 19 G C -0.443 174.505 174.900 0.079 0.000 1.365 19 G CA -0.313 44.864 45.100 0.128 0.000 1.041 19 G HN -0.046 nan 8.290 nan 0.000 0.560 20 D N -0.498 119.938 120.400 0.060 0.000 2.535 20 D HA 0.127 4.767 4.640 -0.001 0.000 0.229 20 D C -0.514 175.805 176.300 0.032 0.000 1.238 20 D CA -0.142 53.884 54.000 0.043 0.000 0.824 20 D CB 0.846 41.669 40.800 0.039 0.000 1.045 20 D HN 0.242 nan 8.370 nan 0.000 0.500 21 D N 1.536 121.955 120.400 0.033 0.000 2.393 21 D HA 0.031 4.670 4.640 -0.001 0.000 0.232 21 D C 1.294 177.605 176.300 0.018 0.000 1.192 21 D CA -0.106 53.909 54.000 0.024 0.000 0.882 21 D CB 1.002 41.818 40.800 0.026 0.000 1.038 21 D HN -0.208 nan 8.370 nan 0.000 0.499 22 Q N 2.922 122.731 119.800 0.014 0.000 2.079 22 Q HA -0.098 4.242 4.340 -0.001 0.000 0.200 22 Q C 1.862 177.864 176.000 0.003 0.000 0.974 22 Q CA 1.440 57.248 55.803 0.008 0.000 0.840 22 Q CB -0.614 28.128 28.738 0.006 0.000 0.898 22 Q HN 0.639 nan 8.270 nan 0.000 0.430 23 A N 1.232 124.054 122.820 0.003 0.000 1.902 23 A HA -0.072 4.248 4.320 -0.001 0.000 0.217 23 A C 2.352 179.935 177.584 -0.001 0.000 1.181 23 A CA 2.014 54.051 52.037 -0.000 0.000 0.623 23 A CB -0.767 18.234 19.000 0.000 0.000 0.818 23 A HN 0.361 nan 8.150 nan 0.000 0.443 24 A N -0.302 122.521 122.820 0.004 0.000 1.933 24 A HA -0.176 4.144 4.320 -0.001 0.000 0.218 24 A C 2.089 179.672 177.584 -0.003 0.000 1.175 24 A CA 1.962 54.002 52.037 0.004 0.000 0.628 24 A CB -0.401 18.607 19.000 0.014 0.000 0.814 24 A HN 0.553 nan 8.150 nan 0.000 0.444 25 K N -1.035 119.364 120.400 -0.002 0.000 2.097 25 K HA -0.032 4.288 4.320 -0.001 0.000 0.205 25 K C 2.055 178.642 176.600 -0.021 0.000 1.050 25 K CA 1.382 57.662 56.287 -0.011 0.000 0.938 25 K CB -0.198 32.299 32.500 -0.005 0.000 0.718 25 K HN 0.339 nan 8.250 nan 0.000 0.442 26 M N 0.535 120.125 119.600 -0.015 0.000 2.159 26 M HA -0.136 4.344 4.480 -0.001 0.000 0.263 26 M C 1.909 178.193 176.300 -0.028 0.000 1.063 26 M CA 1.624 56.913 55.300 -0.018 0.000 1.110 26 M CB -0.754 31.838 32.600 -0.012 0.000 1.374 26 M HN 0.109 nan 8.290 nan 0.000 0.411 27 R N -0.525 119.959 120.500 -0.026 0.000 2.096 27 R HA -0.079 4.260 4.340 -0.001 0.000 0.235 27 R C 2.245 178.512 176.300 -0.055 0.000 1.127 27 R CA 1.088 57.169 56.100 -0.033 0.000 0.968 27 R CB -0.458 29.829 30.300 -0.022 0.000 0.861 27 R HN 0.220 nan 8.270 nan 0.000 0.440 28 V N 0.952 120.830 119.914 -0.060 0.000 2.307 28 V HA -0.223 3.896 4.120 -0.001 0.000 0.245 28 V C 2.466 178.472 176.094 -0.148 0.000 1.045 28 V CA 1.930 64.171 62.300 -0.099 0.000 1.024 28 V CB -0.712 31.063 31.823 -0.080 0.000 0.651 28 V HN 0.384 nan 8.190 nan 0.000 0.449 29 A N -0.607 122.149 122.820 -0.107 0.000 1.940 29 A HA -0.298 4.021 4.320 -0.001 0.000 0.219 29 A C 2.259 179.780 177.584 -0.106 0.000 1.176 29 A CA 2.023 53.995 52.037 -0.107 0.000 0.631 29 A CB -0.585 18.391 19.000 -0.040 0.000 0.814 29 A HN 0.510 nan 8.150 nan 0.000 0.446 30 Q N -0.080 119.675 119.800 -0.076 0.000 2.096 30 Q HA -0.249 4.091 4.340 -0.001 0.000 0.204 30 Q C 2.103 178.035 176.000 -0.114 0.000 0.982 30 Q CA 2.262 58.027 55.803 -0.062 0.000 0.850 30 Q CB -0.325 28.389 28.738 -0.040 0.000 0.901 30 Q HN 0.833 nan 8.270 nan 0.000 0.422 31 Q N -0.251 119.453 119.800 -0.160 0.000 2.119 31 Q HA -0.092 4.248 4.340 -0.001 0.000 0.201 31 Q C 2.299 178.077 176.000 -0.370 0.000 0.972 31 Q CA 1.308 56.980 55.803 -0.218 0.000 0.847 31 Q CB -0.065 28.548 28.738 -0.208 0.000 0.903 31 Q HN 0.415 nan 8.270 nan 0.000 0.433 32 I N 0.896 121.177 120.570 -0.481 0.000 2.226 32 I HA -0.273 3.897 4.170 -0.001 0.000 0.245 32 I C 2.077 177.908 176.117 -0.476 0.000 1.100 32 I CA 1.390 62.266 61.300 -0.708 0.000 1.374 32 I CB -0.252 37.277 38.000 -0.786 0.000 1.057 32 I HN 0.230 nan 8.210 nan 0.000 0.413 33 D N 1.012 121.261 120.400 -0.253 0.000 2.104 33 D HA -0.206 4.434 4.640 -0.001 0.000 0.194 33 D C 2.184 178.385 176.300 -0.166 0.000 0.994 33 D CA 1.679 55.619 54.000 -0.100 0.000 0.830 33 D CB 0.054 40.920 40.800 0.109 0.000 0.959 33 D HN 0.294 nan 8.370 nan 0.000 0.452 34 A N 0.482 123.218 122.820 -0.140 0.000 1.877 34 A HA 0.013 4.332 4.320 -0.001 0.000 0.216 34 A C 2.415 179.917 177.584 -0.136 0.000 1.186 34 A CA 2.350 54.321 52.037 -0.111 0.000 0.620 34 A CB -1.233 17.716 19.000 -0.084 0.000 0.822 34 A HN 0.359 nan 8.150 nan 0.000 0.443 35 A N -0.678 122.037 122.820 -0.176 0.000 1.902 35 A HA -0.065 4.255 4.320 -0.001 0.000 0.217 35 A C 2.406 179.914 177.584 -0.127 0.000 1.181 35 A CA 2.058 54.032 52.037 -0.105 0.000 0.623 35 A CB -0.809 18.142 19.000 -0.081 0.000 0.818 35 A HN 0.454 nan 8.150 nan 0.000 0.443 36 S N -0.879 114.651 115.700 -0.283 0.000 2.423 36 S HA -0.063 4.407 4.470 -0.001 0.000 0.231 36 S C 1.897 176.303 174.600 -0.324 0.000 1.014 36 S CA 1.186 59.141 58.200 -0.409 0.000 0.965 36 S CB -0.167 62.396 63.200 -1.061 0.000 0.785 36 S HN 0.599 nan 8.310 nan 0.000 0.495 37 R N 0.149 120.491 120.500 -0.264 0.000 2.300 37 R HA 0.169 4.508 4.340 -0.001 0.000 0.199 37 R C 1.166 177.397 176.300 -0.114 0.000 0.920 37 R CA 0.327 56.312 56.100 -0.191 0.000 1.046 37 R CB 0.190 30.370 30.300 -0.199 0.000 0.984 37 R HN 0.272 nan 8.270 nan 0.000 0.493 38 D N -0.795 119.553 120.400 -0.085 0.000 2.626 38 D HA -0.056 4.583 4.640 -0.001 0.000 0.260 38 D C 1.648 177.941 176.300 -0.011 0.000 1.281 38 D CA 1.417 55.393 54.000 -0.040 0.000 1.098 38 D CB -0.110 40.675 40.800 -0.025 0.000 0.923 38 D HN -0.033 nan 8.370 nan 0.000 0.233 39 T N -3.030 111.543 114.554 0.032 0.000 3.023 39 T HA 0.236 4.586 4.350 -0.001 0.000 0.266 39 T C 1.602 176.382 174.700 0.133 0.000 1.093 39 T CA 1.190 63.343 62.100 0.090 0.000 1.129 39 T CB -0.107 68.840 68.868 0.133 0.000 0.899 39 T HN 0.603 nan 8.240 nan 0.000 0.491 40 G N 0.449 109.279 108.800 0.050 0.000 2.157 40 G HA2 -0.143 3.816 3.960 -0.001 0.000 0.239 40 G HA3 -0.143 3.816 3.960 -0.001 0.000 0.239 40 G C -0.164 174.606 174.900 -0.216 0.000 0.982 40 G CA -0.151 44.900 45.100 -0.083 0.000 0.650 40 G HN 0.552 nan 8.290 nan 0.000 0.527 41 F N 0.162 120.103 119.950 -0.015 0.000 2.532 41 F HA 0.810 5.336 4.527 -0.001 0.000 0.321 41 F C 0.221 176.056 175.800 0.058 0.000 1.089 41 F CA -1.112 56.843 58.000 -0.075 0.000 0.926 41 F CB 1.737 40.642 39.000 -0.159 0.000 1.168 41 F HN 0.234 nan 8.300 nan 0.000 0.459 42 F N 0.170 120.126 119.950 0.010 0.000 2.662 42 F HA 0.655 5.182 4.527 -0.001 0.000 0.312 42 F C -2.237 173.521 175.800 -0.070 0.000 1.113 42 F CA -1.793 56.201 58.000 -0.010 0.000 0.951 42 F CB 0.955 39.951 39.000 -0.007 0.000 1.344 42 F HN 0.251 nan 8.300 nan 0.000 0.462 43 Y N 1.853 122.305 120.300 0.252 0.000 2.341 43 Y HA 0.648 5.198 4.550 -0.001 0.000 0.340 43 Y C 0.333 176.435 175.900 0.337 0.000 0.997 43 Y CA -0.840 57.366 58.100 0.177 0.000 1.149 43 Y CB 1.545 40.095 38.460 0.151 0.000 1.171 43 Y HN 0.944 nan 8.280 nan 0.000 0.494 44 A N 4.644 127.732 122.820 0.446 0.000 2.347 44 A HA 0.567 4.887 4.320 -0.001 0.000 0.287 44 A C -0.160 177.724 177.584 0.500 0.000 1.199 44 A CA -0.417 51.911 52.037 0.485 0.000 0.851 44 A CB -0.587 18.664 19.000 0.417 0.000 1.118 44 A HN 0.662 nan 8.150 nan 0.000 0.525 45 V N 0.966 121.093 119.914 0.356 0.000 3.096 45 V HA 0.569 4.689 4.120 -0.001 0.000 0.319 45 V C 0.385 176.551 176.094 0.121 0.000 1.103 45 V CA -0.980 61.452 62.300 0.219 0.000 1.016 45 V CB 1.218 33.120 31.823 0.132 0.000 1.090 45 V HN 0.910 nan 8.190 nan 0.000 0.449 46 N N 0.946 119.611 118.700 -0.059 0.000 2.727 46 N HA -0.231 4.508 4.740 -0.001 0.000 0.249 46 N C 0.574 176.115 175.510 0.051 0.000 1.048 46 N CA 1.375 54.395 53.050 -0.050 0.000 0.714 46 N CB -1.170 37.343 38.487 0.042 0.000 0.959 46 N HN 1.211 nan 8.380 nan 0.000 0.544 47 H N -2.477 116.738 119.070 0.242 0.000 2.551 47 H HA 0.361 4.916 4.556 -0.001 0.000 0.266 47 H C 1.712 177.130 175.328 0.150 0.000 0.964 47 H CA 0.954 57.184 56.048 0.304 0.000 1.180 47 H CB -0.037 29.927 29.762 0.336 0.000 1.408 47 H HN 0.328 nan 8.280 nan 0.000 0.563 48 G N 0.513 109.392 108.800 0.132 0.000 2.184 48 G HA2 -0.302 3.658 3.960 -0.001 0.000 0.264 48 G HA3 -0.302 3.658 3.960 -0.001 0.000 0.264 48 G C 0.149 175.173 174.900 0.206 0.000 0.975 48 G CA 0.360 45.497 45.100 0.062 0.000 0.642 48 G HN 0.464 nan 8.290 nan 0.000 0.536 49 I N 0.857 121.743 120.570 0.527 0.000 2.428 49 I HA 0.182 4.352 4.170 -0.001 0.000 0.289 49 I C 0.450 176.758 176.117 0.319 0.000 1.019 49 I CA -0.831 60.681 61.300 0.353 0.000 1.351 49 I CB 1.172 39.353 38.000 0.302 0.000 1.412 49 I HN 0.046 nan 8.210 nan 0.000 0.513 50 N N 5.962 124.784 118.700 0.204 0.000 2.605 50 N HA 0.032 4.772 4.740 -0.001 0.000 0.258 50 N C 0.694 176.259 175.510 0.092 0.000 1.156 50 N CA -0.176 52.958 53.050 0.140 0.000 1.008 50 N CB 0.784 39.336 38.487 0.108 0.000 1.354 50 N HN 0.535 nan 8.380 nan 0.000 0.509 51 V N 1.197 121.136 119.914 0.043 0.000 2.951 51 V HA -0.071 4.049 4.120 -0.001 0.000 0.255 51 V C 1.733 177.674 176.094 -0.255 0.000 1.088 51 V CA 0.920 63.080 62.300 -0.233 0.000 1.109 51 V CB -0.557 30.995 31.823 -0.453 0.000 0.724 51 V HN 0.439 nan 8.190 nan 0.000 0.471 52 Q N 0.828 120.581 119.800 -0.078 0.000 2.084 52 Q HA -0.189 4.151 4.340 -0.001 0.000 0.202 52 Q C 2.490 178.449 176.000 -0.068 0.000 0.978 52 Q CA 2.164 57.939 55.803 -0.047 0.000 0.844 52 Q CB -0.326 28.409 28.738 -0.004 0.000 0.898 52 Q HN 0.716 nan 8.270 nan 0.000 0.426 53 R N 0.797 121.266 120.500 -0.051 0.000 2.075 53 R HA -0.145 4.195 4.340 -0.001 0.000 0.232 53 R C 2.293 178.514 176.300 -0.132 0.000 1.126 53 R CA 0.906 56.962 56.100 -0.074 0.000 0.963 53 R CB -0.254 30.040 30.300 -0.010 0.000 0.858 53 R HN 0.257 nan 8.270 nan 0.000 0.435 54 L N 0.705 121.893 121.223 -0.058 0.000 2.042 54 L HA -0.164 4.176 4.340 -0.001 0.000 0.210 54 L C 2.338 179.142 176.870 -0.111 0.000 1.076 54 L CA 2.454 57.273 54.840 -0.036 0.000 0.749 54 L CB -0.724 41.179 42.059 -0.261 0.000 0.893 54 L HN 0.219 nan 8.230 nan 0.000 0.432 55 S N -1.606 114.000 115.700 -0.155 0.000 2.387 55 S HA -0.206 4.264 4.470 -0.001 0.000 0.226 55 S C 2.048 176.638 174.600 -0.017 0.000 1.026 55 S CA 1.280 59.466 58.200 -0.023 0.000 0.972 55 S CB -0.263 62.969 63.200 0.054 0.000 0.814 55 S HN 0.685 nan 8.310 nan 0.000 0.477 56 Q N 0.281 120.035 119.800 -0.076 0.000 2.050 56 Q HA -0.040 4.300 4.340 -0.001 0.000 0.202 56 Q C 2.131 178.057 176.000 -0.122 0.000 0.980 56 Q CA 1.545 57.301 55.803 -0.077 0.000 0.840 56 Q CB -0.028 28.655 28.738 -0.091 0.000 0.898 56 Q HN 0.460 nan 8.270 nan 0.000 0.424 57 K N -1.089 119.138 120.400 -0.289 0.000 2.155 57 K HA -0.036 4.283 4.320 -0.001 0.000 0.203 57 K C 2.012 178.535 176.600 -0.129 0.000 1.052 57 K CA 1.384 57.420 56.287 -0.419 0.000 0.948 57 K CB 0.177 31.954 32.500 -1.206 0.000 0.728 57 K HN 0.143 nan 8.250 nan 0.000 0.448 58 T N 0.864 115.396 114.554 -0.036 0.000 2.777 58 T HA -0.136 4.214 4.350 -0.001 0.000 0.266 58 T C 1.681 176.406 174.700 0.041 0.000 1.040 58 T CA 1.168 63.330 62.100 0.103 0.000 1.141 58 T CB -0.016 68.925 68.868 0.123 0.000 0.868 58 T HN 0.214 nan 8.240 nan 0.000 0.444 59 K N 0.914 121.361 120.400 0.078 0.000 2.032 59 K HA -0.183 4.137 4.320 -0.001 0.000 0.209 59 K C 2.286 178.940 176.600 0.090 0.000 1.048 59 K CA 1.667 58.024 56.287 0.118 0.000 0.927 59 K CB -0.094 32.459 32.500 0.088 0.000 0.712 59 K HN 0.352 nan 8.250 nan 0.000 0.441 60 E N -0.451 119.782 120.200 0.055 0.000 2.070 60 E HA -0.235 4.115 4.350 -0.001 0.000 0.197 60 E C 1.799 178.447 176.600 0.081 0.000 1.004 60 E CA 1.790 58.221 56.400 0.051 0.000 0.805 60 E CB -0.223 29.500 29.700 0.038 0.000 0.744 60 E HN 0.328 nan 8.360 nan 0.000 0.451 61 F N 0.622 120.516 119.950 -0.094 0.000 2.075 61 F HA -0.207 4.319 4.527 -0.001 0.000 0.297 61 F C 2.065 177.802 175.800 -0.105 0.000 1.113 61 F CA 2.128 59.980 58.000 -0.246 0.000 1.218 61 F CB -0.470 38.139 39.000 -0.651 0.000 0.984 61 F HN 0.087 nan 8.300 nan 0.000 0.472 62 H N -1.421 117.581 119.070 -0.113 0.000 2.387 62 H HA -0.155 4.400 4.556 -0.000 0.000 0.299 62 H C 1.960 177.185 175.328 -0.171 0.000 1.090 62 H CA 1.331 57.268 56.048 -0.185 0.000 1.332 62 H CB 0.007 29.794 29.762 0.040 0.000 1.386 62 H HN 0.201 nan 8.280 nan 0.000 0.516 63 M N -0.090 119.538 119.600 0.047 0.000 2.492 63 M HA -0.060 4.420 4.480 -0.001 0.000 0.262 63 M C 2.083 178.356 176.300 -0.046 0.000 1.090 63 M CA 0.894 56.198 55.300 0.006 0.000 1.110 63 M CB -0.075 32.542 32.600 0.028 0.000 1.407 63 M HN 0.226 nan 8.290 nan 0.000 0.470 64 S N -1.595 114.063 115.700 -0.070 0.000 2.505 64 S HA 0.235 4.704 4.470 -0.001 0.000 0.216 64 S C 0.800 175.350 174.600 -0.083 0.000 1.018 64 S CA -0.541 57.614 58.200 -0.074 0.000 0.911 64 S CB -0.099 63.058 63.200 -0.073 0.000 0.818 64 S HN 0.378 nan 8.310 nan 0.000 0.497 65 I N 4.030 124.503 120.570 -0.162 0.000 2.710 65 I HA 0.176 4.346 4.170 -0.001 0.000 0.286 65 I C 0.352 176.327 176.117 -0.236 0.000 1.181 65 I CA 0.308 61.459 61.300 -0.249 0.000 1.430 65 I CB 1.031 38.608 38.000 -0.705 0.000 1.367 65 I HN 0.437 nan 8.210 nan 0.000 0.577 66 T N 3.733 118.174 114.554 -0.189 0.000 2.952 66 T HA 0.473 4.822 4.350 -0.001 0.000 0.286 66 T C -1.946 172.625 174.700 -0.216 0.000 1.024 66 T CA -1.715 60.290 62.100 -0.159 0.000 1.029 66 T CB 1.442 70.258 68.868 -0.086 0.000 1.094 66 T HN 0.350 nan 8.240 nan 0.000 0.515 67 P HA -0.144 nan 4.420 nan 0.000 0.216 67 P C 1.466 178.669 177.300 -0.161 0.000 1.153 67 P CA 1.203 64.159 63.100 -0.240 0.000 0.858 67 P CB 0.102 31.737 31.700 -0.108 0.000 0.789 68 E N 0.395 120.597 120.200 0.004 0.000 2.077 68 E HA -0.241 4.109 4.350 -0.001 0.000 0.193 68 E C 1.701 178.343 176.600 0.070 0.000 0.989 68 E CA 1.300 57.772 56.400 0.119 0.000 0.800 68 E CB -0.339 29.412 29.700 0.085 0.000 0.746 68 E HN 0.288 nan 8.360 nan 0.000 0.452 69 E N 0.339 120.520 120.200 -0.033 0.000 2.150 69 E HA -0.142 4.208 4.350 -0.001 0.000 0.193 69 E C 2.109 178.637 176.600 -0.120 0.000 0.985 69 E CA 0.925 57.302 56.400 -0.037 0.000 0.814 69 E CB 0.071 29.740 29.700 -0.051 0.000 0.752 69 E HN 0.231 nan 8.360 nan 0.000 0.466 70 K N 0.165 120.369 120.400 -0.327 0.000 2.057 70 K HA -0.144 4.176 4.320 -0.001 0.000 0.206 70 K C 1.816 178.307 176.600 -0.181 0.000 1.050 70 K CA 1.356 57.339 56.287 -0.507 0.000 0.935 70 K CB -0.183 31.825 32.500 -0.820 0.000 0.715 70 K HN 0.212 nan 8.250 nan 0.000 0.439 71 W N 1.857 123.115 121.300 -0.071 0.000 2.338 71 W HA -0.196 4.463 4.660 -0.001 0.000 0.304 71 W C 1.731 178.270 176.519 0.034 0.000 1.212 71 W CA 0.457 57.785 57.345 -0.028 0.000 1.264 71 W CB -0.169 29.269 29.460 -0.037 0.000 1.142 71 W HN 0.102 nan 8.180 nan 0.000 0.512 72 D N -0.127 120.460 120.400 0.311 0.000 2.218 72 D HA -0.104 4.535 4.640 -0.001 0.000 0.204 72 D C 1.805 178.350 176.300 0.408 0.000 0.976 72 D CA 1.199 55.395 54.000 0.325 0.000 0.853 72 D CB -0.383 40.548 40.800 0.219 0.000 0.939 72 D HN 0.204 nan 8.370 nan 0.000 0.481 73 L N -0.205 121.214 121.223 0.327 0.000 2.640 73 L HA 0.331 4.670 4.340 -0.001 0.000 0.230 73 L C 0.756 177.880 176.870 0.424 0.000 1.123 73 L CA -0.423 54.635 54.840 0.362 0.000 0.900 73 L CB 0.122 42.405 42.059 0.372 0.000 1.146 73 L HN -0.144 nan 8.230 nan 0.000 0.484 74 A N 1.610 124.677 122.820 0.411 0.000 2.477 74 A HA 0.311 4.630 4.320 -0.001 0.000 0.246 74 A C 0.556 178.355 177.584 0.358 0.000 1.078 74 A CA -0.425 51.816 52.037 0.341 0.000 0.770 74 A CB -0.135 19.042 19.000 0.294 0.000 1.011 74 A HN 0.344 nan 8.150 nan 0.000 0.494 75 I N 0.249 120.948 120.570 0.214 0.000 3.246 75 I HA 0.157 4.327 4.170 -0.001 0.000 0.280 75 I C 1.593 177.779 176.117 0.115 0.000 1.239 75 I CA -0.045 61.311 61.300 0.093 0.000 1.336 75 I CB 0.437 38.319 38.000 -0.197 0.000 1.383 75 I HN 0.908 nan 8.210 nan 0.000 0.617 76 R N 3.067 123.598 120.500 0.051 0.000 2.148 76 R HA -0.060 4.279 4.340 -0.001 0.000 0.227 76 R C 1.760 178.034 176.300 -0.044 0.000 1.103 76 R CA 1.329 57.450 56.100 0.034 0.000 0.983 76 R CB -0.648 29.669 30.300 0.027 0.000 0.874 76 R HN 0.838 nan 8.270 nan 0.000 0.451 77 A N 0.409 123.143 122.820 -0.144 0.000 2.019 77 A HA -0.128 4.191 4.320 -0.001 0.000 0.219 77 A C 1.081 178.408 177.584 -0.428 0.000 1.164 77 A CA 0.965 52.810 52.037 -0.320 0.000 0.644 77 A CB -0.452 18.263 19.000 -0.474 0.000 0.805 77 A HN 0.555 nan 8.150 nan 0.000 0.449 78 Y N -1.922 118.391 120.300 0.021 0.000 2.462 78 Y HA 0.272 4.822 4.550 -0.000 0.000 0.253 78 Y C 0.672 176.684 175.900 0.186 0.000 1.095 78 Y CA 0.031 58.209 58.100 0.130 0.000 1.283 78 Y CB 0.572 39.108 38.460 0.127 0.000 1.138 78 Y HN 0.316 nan 8.280 nan 0.000 0.522 79 N N 0.318 119.120 118.700 0.171 0.000 2.594 79 N HA 0.154 4.893 4.740 -0.001 0.000 0.280 79 N C 0.404 175.887 175.510 -0.046 0.000 1.156 79 N CA 0.331 53.386 53.050 0.007 0.000 0.831 79 N CB 1.178 39.572 38.487 -0.155 0.000 1.379 79 N HN 0.122 nan 8.380 nan 0.000 0.536 80 K N 1.909 122.285 120.400 -0.040 0.000 2.442 80 K HA -0.026 4.293 4.320 -0.001 0.000 0.198 80 K C 1.241 177.850 176.600 0.016 0.000 1.042 80 K CA 1.298 57.577 56.287 -0.014 0.000 0.958 80 K CB -0.515 31.969 32.500 -0.026 0.000 0.766 80 K HN 0.756 nan 8.250 nan 0.000 0.474 81 E N -0.306 119.899 120.200 0.008 0.000 2.338 81 E HA -0.093 4.256 4.350 -0.001 0.000 0.197 81 E C 0.256 177.028 176.600 0.286 0.000 1.007 81 E CA 0.593 57.060 56.400 0.112 0.000 0.849 81 E CB -0.067 29.701 29.700 0.113 0.000 0.774 81 E HN 0.821 nan 8.360 nan 0.000 0.506 82 H N 0.563 119.657 119.070 0.041 0.000 2.499 82 H HA 0.146 4.702 4.556 -0.001 0.000 0.262 82 H C 0.872 176.216 175.328 0.027 0.000 1.363 82 H CA -0.675 55.401 56.048 0.046 0.000 1.072 82 H CB 0.495 30.301 29.762 0.073 0.000 1.602 82 H HN 0.026 nan 8.280 nan 0.000 0.526 83 Q N 0.427 120.297 119.800 0.117 0.000 2.234 83 Q HA -0.121 4.219 4.340 -0.001 0.000 0.206 83 Q C 0.812 176.835 176.000 0.039 0.000 0.980 83 Q CA 1.060 56.898 55.803 0.059 0.000 0.869 83 Q CB 0.159 28.920 28.738 0.037 0.000 0.912 83 Q HN 0.650 nan 8.270 nan 0.000 0.436 84 D N 0.196 120.616 120.400 0.033 0.000 2.355 84 D HA -0.030 4.609 4.640 -0.001 0.000 0.218 84 D C 0.078 176.389 176.300 0.018 0.000 1.004 84 D CA 0.363 54.372 54.000 0.016 0.000 0.880 84 D CB 0.174 40.977 40.800 0.004 0.000 0.911 84 D HN 0.285 nan 8.370 nan 0.000 0.528 85 Q N 0.834 120.655 119.800 0.036 0.000 2.655 85 Q HA 0.208 4.547 4.340 -0.001 0.000 0.228 85 Q C 0.820 176.830 176.000 0.016 0.000 1.186 85 Q CA -0.270 55.554 55.803 0.035 0.000 1.004 85 Q CB 1.474 30.254 28.738 0.070 0.000 1.242 85 Q HN -0.039 nan 8.270 nan 0.000 0.558 86 V N 1.220 121.137 119.914 0.006 0.000 2.500 86 V HA -0.109 4.011 4.120 -0.001 0.000 0.243 86 V C 1.712 177.803 176.094 -0.005 0.000 1.039 86 V CA 1.486 63.779 62.300 -0.011 0.000 1.053 86 V CB 0.004 31.826 31.823 -0.003 0.000 0.695 86 V HN 0.552 nan 8.190 nan 0.000 0.463 87 R N 0.030 120.549 120.500 0.032 0.000 2.144 87 R HA 0.442 4.781 4.340 -0.001 0.000 0.195 87 R C 0.975 177.354 176.300 0.132 0.000 1.077 87 R CA 0.651 56.807 56.100 0.093 0.000 1.120 87 R CB 0.073 30.409 30.300 0.061 0.000 1.060 87 R HN 0.360 nan 8.270 nan 0.000 0.520 88 A N 1.199 124.048 122.820 0.049 0.000 2.320 88 A HA 0.622 4.941 4.320 -0.001 0.000 0.287 88 A C 0.258 177.835 177.584 -0.012 0.000 1.181 88 A CA 0.469 52.493 52.037 -0.022 0.000 0.831 88 A CB 0.540 19.502 19.000 -0.062 0.000 1.102 88 A HN 0.479 nan 8.150 nan 0.000 0.513 89 G N 0.430 109.194 108.800 -0.060 0.000 2.260 89 G HA2 0.200 4.160 3.960 -0.001 0.000 0.250 89 G HA3 0.200 4.160 3.960 -0.001 0.000 0.250 89 G C -1.284 173.812 174.900 0.325 0.000 1.340 89 G CA -0.625 44.536 45.100 0.103 0.000 1.056 89 G HN 0.916 nan 8.290 nan 0.000 0.471 90 Y N 0.486 121.009 120.300 0.372 0.000 2.320 90 Y HA 0.684 5.234 4.550 -0.001 0.000 0.334 90 Y C -0.642 175.399 175.900 0.235 0.000 1.055 90 Y CA -0.310 58.027 58.100 0.396 0.000 1.143 90 Y CB 1.228 39.841 38.460 0.255 0.000 1.193 90 Y HN 0.424 nan 8.280 nan 0.000 0.477 91 Y N 5.988 126.169 120.300 -0.199 0.000 2.402 91 Y HA 0.342 4.892 4.550 -0.001 0.000 0.332 91 Y C -0.811 174.834 175.900 -0.424 0.000 0.960 91 Y CA -1.301 56.685 58.100 -0.190 0.000 1.228 91 Y CB 0.342 38.768 38.460 -0.056 0.000 1.120 91 Y HN 0.422 nan 8.280 nan 0.000 0.491 92 L N 2.550 123.279 121.223 -0.823 0.000 2.417 92 L HA 0.297 4.636 4.340 -0.001 0.000 0.268 92 L C 0.839 177.491 176.870 -0.364 0.000 1.158 92 L CA 0.043 54.545 54.840 -0.563 0.000 0.819 92 L CB 0.686 42.225 42.059 -0.867 0.000 1.112 92 L HN 0.685 nan 8.230 nan 0.000 0.458 93 S N 2.751 118.341 115.700 -0.183 0.000 2.600 93 S HA 0.571 5.041 4.470 -0.001 0.000 0.265 93 S C -0.164 174.377 174.600 -0.098 0.000 1.325 93 S CA -0.515 57.618 58.200 -0.111 0.000 1.002 93 S CB 0.429 63.569 63.200 -0.101 0.000 0.921 93 S HN 0.408 nan 8.310 nan 0.000 0.554 94 I N 1.657 122.207 120.570 -0.034 0.000 2.563 94 I HA 0.317 4.487 4.170 -0.001 0.000 0.276 94 I C -2.699 173.403 176.117 -0.025 0.000 1.074 94 I CA -2.324 58.972 61.300 -0.005 0.000 1.124 94 I CB 1.626 39.662 38.000 0.060 0.000 1.225 94 I HN 0.415 nan 8.210 nan 0.000 0.482 95 P HA 0.029 nan 4.420 nan 0.000 0.261 95 P C 1.040 178.316 177.300 -0.041 0.000 1.173 95 P CA 1.022 64.088 63.100 -0.057 0.000 0.760 95 P CB 0.603 32.272 31.700 -0.052 0.000 0.783 96 G N 2.586 111.350 108.800 -0.060 0.000 2.217 96 G HA2 -0.238 3.722 3.960 -0.001 0.000 0.246 96 G HA3 -0.238 3.722 3.960 -0.001 0.000 0.246 96 G C 1.013 175.894 174.900 -0.031 0.000 0.990 96 G CA 0.215 45.289 45.100 -0.043 0.000 0.627 96 G HN 0.501 nan 8.290 nan 0.000 0.522 97 K N -0.693 119.692 120.400 -0.024 0.000 2.585 97 K HA 0.256 4.575 4.320 -0.001 0.000 0.198 97 K C 0.632 177.241 176.600 0.014 0.000 1.403 97 K CA 0.672 56.960 56.287 0.002 0.000 1.021 97 K CB 0.776 33.288 32.500 0.020 0.000 1.558 97 K HN 0.353 nan 8.250 nan 0.000 0.524 98 K N 0.593 120.999 120.400 0.009 0.000 2.541 98 K HA 0.495 4.815 4.320 -0.001 0.000 0.250 98 K C -0.149 176.444 176.600 -0.011 0.000 0.950 98 K CA -0.053 56.255 56.287 0.035 0.000 0.805 98 K CB 1.879 34.424 32.500 0.074 0.000 1.166 98 K HN -0.015 nan 8.250 nan 0.000 0.430 99 A N 4.023 126.842 122.820 -0.002 0.000 1.924 99 A HA 0.089 4.408 4.320 -0.001 0.000 0.211 99 A C 0.545 178.103 177.584 -0.042 0.000 1.198 99 A CA 0.309 52.308 52.037 -0.062 0.000 0.657 99 A CB 0.120 19.066 19.000 -0.089 0.000 0.852 99 A HN 0.439 nan 8.150 nan 0.000 0.454 100 V N 1.795 121.693 119.914 -0.026 0.000 2.740 100 V HA 0.326 4.445 4.120 -0.001 0.000 0.303 100 V C -0.131 175.860 176.094 -0.172 0.000 1.054 100 V CA 0.243 62.424 62.300 -0.199 0.000 1.106 100 V CB 0.827 32.458 31.823 -0.320 0.000 0.957 100 V HN 0.711 nan 8.190 nan 0.000 0.486 101 E N 4.707 124.760 120.200 -0.246 0.000 2.408 101 E HA 0.795 5.145 4.350 -0.001 0.000 0.275 101 E C -1.276 175.139 176.600 -0.308 0.000 0.935 101 E CA -0.777 55.495 56.400 -0.213 0.000 0.775 101 E CB 2.302 31.941 29.700 -0.101 0.000 1.277 101 E HN 0.740 nan 8.360 nan 0.000 0.455 102 S N 0.986 116.453 115.700 -0.387 0.000 2.588 102 S HA 0.673 5.143 4.470 -0.001 0.000 0.269 102 S C -1.627 172.733 174.600 -0.401 0.000 1.157 102 S CA -0.982 57.025 58.200 -0.322 0.000 0.824 102 S CB 1.346 64.342 63.200 -0.340 0.000 1.126 102 S HN 0.591 nan 8.310 nan 0.000 0.464 103 F N 1.293 121.131 119.950 -0.187 0.000 2.536 103 F HA 0.709 5.236 4.527 -0.000 0.000 0.322 103 F C -0.597 175.250 175.800 0.080 0.000 1.144 103 F CA -0.818 57.184 58.000 0.004 0.000 0.924 103 F CB 1.478 40.668 39.000 0.316 0.000 1.181 103 F HN 1.051 nan 8.300 nan 0.000 0.438 104 C N 8.106 127.110 119.300 -0.494 0.000 2.382 104 C HA 0.851 5.310 4.460 -0.001 0.000 0.327 104 C C -1.250 173.415 174.990 -0.542 0.000 1.250 104 C CA -0.373 58.415 59.018 -0.384 0.000 1.707 104 C CB -0.329 27.318 27.740 -0.156 0.000 2.272 104 C HN 0.831 nan 8.230 nan 0.000 0.506 105 Y N 4.291 124.342 120.300 -0.416 0.000 2.581 105 Y HA 0.824 5.374 4.550 -0.001 0.000 0.345 105 Y C -1.038 174.832 175.900 -0.050 0.000 1.036 105 Y CA -1.475 56.427 58.100 -0.330 0.000 1.042 105 Y CB 0.465 38.676 38.460 -0.413 0.000 1.289 105 Y HN 0.591 nan 8.280 nan 0.000 0.471 106 L N 0.978 122.231 121.223 0.050 0.000 2.585 106 L HA 0.423 4.763 4.340 -0.001 0.000 0.260 106 L C 0.172 176.851 176.870 -0.317 0.000 1.085 106 L CA -1.560 53.289 54.840 0.015 0.000 0.913 106 L CB 0.549 42.669 42.059 0.102 0.000 1.638 106 L HN 0.725 nan 8.230 nan 0.000 0.531 107 N N 1.599 119.945 118.700 -0.589 0.000 2.256 107 N HA -0.065 4.674 4.740 -0.001 0.000 0.277 107 N C -1.910 173.133 175.510 -0.778 0.000 1.362 107 N CA -0.626 51.760 53.050 -1.108 0.000 0.861 107 N CB 0.904 38.403 38.487 -1.646 0.000 1.136 107 N HN 0.247 nan 8.380 nan 0.000 0.492 108 P HA -0.073 nan 4.420 nan 0.000 0.221 108 P C 0.534 177.817 177.300 -0.028 0.000 1.145 108 P CA 0.937 63.923 63.100 -0.191 0.000 0.795 108 P CB 0.283 31.910 31.700 -0.123 0.000 0.775 109 N N -1.217 117.459 118.700 -0.040 0.000 2.550 109 N HA -0.033 4.707 4.740 -0.001 0.000 0.186 109 N C -0.045 175.564 175.510 0.165 0.000 1.110 109 N CA 0.511 53.613 53.050 0.087 0.000 0.912 109 N CB -0.364 38.204 38.487 0.134 0.000 0.968 109 N HN 0.123 nan 8.380 nan 0.000 0.448 110 F N 1.911 121.820 119.950 -0.069 0.000 2.541 110 F HA 0.132 4.659 4.527 -0.000 0.000 0.347 110 F C 1.395 177.202 175.800 0.012 0.000 1.242 110 F CA -0.955 56.958 58.000 -0.144 0.000 1.123 110 F CB -1.007 37.904 39.000 -0.149 0.000 1.354 110 F HN -0.203 nan 8.300 nan 0.000 0.621 111 T N -0.094 114.608 114.554 0.247 0.000 2.938 111 T HA 0.446 4.795 4.350 -0.001 0.000 0.285 111 T C -1.956 172.837 174.700 0.154 0.000 1.028 111 T CA -2.253 59.955 62.100 0.180 0.000 1.005 111 T CB 2.135 71.097 68.868 0.156 0.000 1.157 111 T HN 0.017 nan 8.240 nan 0.000 0.550 112 P HA 0.004 nan 4.420 nan 0.000 0.219 112 P C 0.649 177.996 177.300 0.078 0.000 1.146 112 P CA 0.868 64.016 63.100 0.080 0.000 0.808 112 P CB 0.029 31.766 31.700 0.062 0.000 0.779 113 D N -3.064 117.391 120.400 0.092 0.000 2.339 113 D HA -0.040 4.599 4.640 -0.001 0.000 0.217 113 D C 0.604 176.962 176.300 0.097 0.000 1.050 113 D CA 0.306 54.350 54.000 0.073 0.000 0.856 113 D CB -0.457 40.375 40.800 0.054 0.000 0.922 113 D HN 0.283 nan 8.370 nan 0.000 0.518 114 H N 2.107 121.207 119.070 0.050 0.000 2.764 114 H HA 0.023 4.579 4.556 -0.001 0.000 0.341 114 H C -1.434 173.888 175.328 -0.009 0.000 1.072 114 H CA -1.113 54.969 56.048 0.057 0.000 1.444 114 H CB 1.852 31.700 29.762 0.142 0.000 1.458 114 H HN -0.136 nan 8.280 nan 0.000 0.572 115 P HA -0.149 nan 4.420 nan 0.000 0.218 115 P C 1.344 178.604 177.300 -0.067 0.000 1.148 115 P CA 0.991 64.019 63.100 -0.120 0.000 0.822 115 P CB 0.397 31.987 31.700 -0.185 0.000 0.784 116 R N -0.653 119.870 120.500 0.038 0.000 2.115 116 R HA 0.023 4.363 4.340 -0.001 0.000 0.226 116 R C 2.223 178.348 176.300 -0.290 0.000 1.100 116 R CA 0.757 56.695 56.100 -0.270 0.000 0.980 116 R CB -1.013 28.905 30.300 -0.636 0.000 0.875 116 R HN 0.268 nan 8.270 nan 0.000 0.445 117 I N 1.256 121.759 120.570 -0.112 0.000 2.353 117 I HA -0.170 4.000 4.170 -0.001 0.000 0.248 117 I C 2.224 178.303 176.117 -0.063 0.000 1.119 117 I CA 1.131 62.374 61.300 -0.095 0.000 1.417 117 I CB -0.944 37.048 38.000 -0.013 0.000 1.078 117 I HN 0.170 nan 8.210 nan 0.000 0.421 118 Q N 0.655 120.431 119.800 -0.039 0.000 2.119 118 Q HA -0.062 4.278 4.340 -0.001 0.000 0.201 118 Q C 2.239 178.201 176.000 -0.062 0.000 0.972 118 Q CA 1.599 57.379 55.803 -0.038 0.000 0.847 118 Q CB -0.144 28.579 28.738 -0.025 0.000 0.903 118 Q HN 0.488 nan 8.270 nan 0.000 0.433 119 A N 1.106 123.868 122.820 -0.096 0.000 2.168 119 A HA -0.090 4.229 4.320 -0.001 0.000 0.215 119 A C 0.426 177.936 177.584 -0.124 0.000 1.152 119 A CA 0.333 52.303 52.037 -0.111 0.000 0.716 119 A CB 0.031 18.944 19.000 -0.144 0.000 0.794 119 A HN 0.187 nan 8.150 nan 0.000 0.465 120 K N 0.463 120.784 120.400 -0.131 0.000 3.096 120 K HA -0.127 4.192 4.320 -0.001 0.000 0.266 120 K C -0.403 176.097 176.600 -0.166 0.000 1.043 120 K CA 1.182 57.396 56.287 -0.121 0.000 0.758 120 K CB -3.070 29.387 32.500 -0.072 0.000 1.260 120 K HN 0.526 nan 8.250 nan 0.000 0.481 121 T N 2.460 116.835 114.554 -0.299 0.000 2.888 121 T HA 0.221 4.571 4.350 -0.001 0.000 0.301 121 T C -2.028 172.539 174.700 -0.222 0.000 1.001 121 T CA -0.861 60.990 62.100 -0.414 0.000 1.147 121 T CB 0.785 69.150 68.868 -0.838 0.000 0.931 121 T HN 0.031 nan 8.240 nan 0.000 0.541 122 P HA 0.057 nan 4.420 nan 0.000 0.266 122 P C 0.982 178.366 177.300 0.140 0.000 1.193 122 P CA 0.616 63.735 63.100 0.032 0.000 0.770 122 P CB 0.220 31.982 31.700 0.103 0.000 0.836 123 T N -2.123 112.486 114.554 0.093 0.000 6.412 123 T HA -0.253 4.097 4.350 -0.001 0.000 0.279 123 T C 0.061 174.698 174.700 -0.105 0.000 2.177 123 T CA 1.027 63.147 62.100 0.033 0.000 3.599 123 T CB -2.921 65.996 68.868 0.081 0.000 1.259 123 T HN 0.597 nan 8.240 nan 0.000 1.146 124 H N 2.037 121.014 119.070 -0.155 0.000 2.459 124 H HA 0.841 5.396 4.556 -0.001 0.000 0.332 124 H C 0.268 175.473 175.328 -0.206 0.000 1.094 124 H CA -0.344 55.499 56.048 -0.342 0.000 1.224 124 H CB 1.215 30.577 29.762 -0.667 0.000 1.449 124 H HN 0.652 nan 8.280 nan 0.000 0.484 125 E N 1.107 121.308 120.200 0.002 0.000 2.413 125 E HA 0.400 4.749 4.350 -0.001 0.000 0.277 125 E C -1.105 175.570 176.600 0.125 0.000 0.958 125 E CA -1.078 55.349 56.400 0.045 0.000 0.779 125 E CB 2.616 32.343 29.700 0.045 0.000 1.278 125 E HN 0.170 nan 8.360 nan 0.000 0.456 126 V N 2.534 122.503 119.914 0.091 0.000 2.432 126 V HA 0.143 4.262 4.120 -0.001 0.000 0.275 126 V C 0.082 176.224 176.094 0.079 0.000 1.043 126 V CA -0.866 61.507 62.300 0.122 0.000 0.925 126 V CB 0.722 32.605 31.823 0.101 0.000 0.985 126 V HN 0.553 nan 8.190 nan 0.000 0.466 127 N N 2.779 121.532 118.700 0.087 0.000 2.395 127 N HA 0.164 4.904 4.740 -0.001 0.000 0.246 127 N C -0.182 175.250 175.510 -0.131 0.000 1.246 127 N CA -0.009 52.993 53.050 -0.079 0.000 0.879 127 N CB 1.294 39.740 38.487 -0.069 0.000 1.098 127 N HN 0.645 nan 8.380 nan 0.000 0.444 128 V N -1.109 118.639 119.914 -0.278 0.000 2.630 128 V HA 0.773 4.893 4.120 -0.001 0.000 0.305 128 V C -0.861 175.018 176.094 -0.358 0.000 1.046 128 V CA -0.886 61.326 62.300 -0.146 0.000 0.934 128 V CB 1.167 33.000 31.823 0.017 0.000 1.003 128 V HN 0.591 nan 8.190 nan 0.000 0.451 129 W N 2.312 123.767 121.300 0.258 0.000 3.032 129 W HA 0.725 5.385 4.660 0.001 0.000 0.335 129 W C -2.309 174.313 176.519 0.171 0.000 1.154 129 W CA -1.538 55.944 57.345 0.227 0.000 1.204 129 W CB 1.881 31.426 29.460 0.143 0.000 1.416 129 W HN 0.536 nan 8.180 nan 0.000 0.521 130 P HA 0.013 nan 4.420 nan 0.000 0.275 130 P C -0.525 176.959 177.300 0.308 0.000 1.266 130 P CA -0.145 63.111 63.100 0.260 0.000 0.793 130 P CB 0.818 32.577 31.700 0.098 0.000 1.074 131 D N 0.224 120.787 120.400 0.271 0.000 2.425 131 D HA -0.063 4.576 4.640 -0.001 0.000 0.247 131 D C 1.049 177.477 176.300 0.214 0.000 1.147 131 D CA 0.065 54.191 54.000 0.209 0.000 0.879 131 D CB 1.014 41.906 40.800 0.153 0.000 1.179 131 D HN 0.317 nan 8.370 nan 0.000 0.456 132 E N 2.166 122.460 120.200 0.157 0.000 2.085 132 E HA -0.203 4.147 4.350 -0.001 0.000 0.194 132 E C 1.705 178.362 176.600 0.095 0.000 0.994 132 E CA 2.337 58.815 56.400 0.130 0.000 0.801 132 E CB -0.199 29.547 29.700 0.076 0.000 0.743 132 E HN 0.632 nan 8.360 nan 0.000 0.453 133 T N -1.278 113.313 114.554 0.062 0.000 2.915 133 T HA -0.045 4.304 4.350 -0.001 0.000 0.269 133 T C 1.611 176.300 174.700 -0.017 0.000 1.071 133 T CA 0.976 63.090 62.100 0.024 0.000 1.132 133 T CB -0.123 68.754 68.868 0.015 0.000 0.878 133 T HN 0.091 nan 8.240 nan 0.000 0.479 134 K N 0.491 120.874 120.400 -0.028 0.000 2.243 134 K HA 0.023 4.343 4.320 -0.001 0.000 0.201 134 K C 0.473 176.794 176.600 -0.465 0.000 1.051 134 K CA 0.737 56.900 56.287 -0.208 0.000 0.970 134 K CB 0.138 32.535 32.500 -0.171 0.000 0.755 134 K HN 0.541 nan 8.250 nan 0.000 0.465 135 H N 0.691 119.796 119.070 0.058 0.000 2.439 135 H HA 0.234 4.790 4.556 -0.001 0.000 0.230 135 H C -2.601 172.803 175.328 0.126 0.000 1.420 135 H CA -2.165 53.936 56.048 0.088 0.000 1.305 135 H CB 0.628 30.456 29.762 0.110 0.000 1.667 135 H HN -0.021 nan 8.280 nan 0.000 0.515 136 P HA -0.000 nan 4.420 nan 0.000 0.261 136 P C 1.288 178.661 177.300 0.121 0.000 1.183 136 P CA 1.186 64.343 63.100 0.095 0.000 0.761 136 P CB 0.603 32.328 31.700 0.042 0.000 0.785 137 G N 2.810 111.669 108.800 0.100 0.000 2.184 137 G HA2 -0.386 3.573 3.960 -0.001 0.000 0.264 137 G HA3 -0.386 3.573 3.960 -0.001 0.000 0.264 137 G C 0.654 175.641 174.900 0.144 0.000 0.975 137 G CA 0.346 45.498 45.100 0.087 0.000 0.642 137 G HN 0.513 nan 8.290 nan 0.000 0.536 138 F N 1.004 120.990 119.950 0.059 0.000 2.128 138 F HA 0.064 4.590 4.527 -0.001 0.000 0.295 138 F C 2.599 178.374 175.800 -0.040 0.000 1.100 138 F CA 2.427 60.483 58.000 0.094 0.000 1.260 138 F CB -0.271 38.786 39.000 0.096 0.000 1.009 138 F HN 0.330 nan 8.300 nan 0.000 0.476 139 Q N 0.220 119.831 119.800 -0.315 0.000 2.061 139 Q HA -0.236 4.103 4.340 -0.001 0.000 0.204 139 Q C 1.796 177.340 176.000 -0.760 0.000 0.984 139 Q CA 2.184 57.408 55.803 -0.966 0.000 0.846 139 Q CB -0.302 27.828 28.738 -1.014 0.000 0.902 139 Q HN 0.383 nan 8.270 nan 0.000 0.421 140 D N -0.123 120.050 120.400 -0.378 0.000 2.097 140 D HA -0.163 4.477 4.640 -0.001 0.000 0.195 140 D C 1.609 177.800 176.300 -0.181 0.000 0.989 140 D CA 1.122 54.980 54.000 -0.236 0.000 0.827 140 D CB -0.430 40.311 40.800 -0.097 0.000 0.966 140 D HN 0.347 nan 8.370 nan 0.000 0.456 141 F N 1.679 121.484 119.950 -0.241 0.000 2.102 141 F HA -0.137 4.390 4.527 -0.001 0.000 0.298 141 F C 2.101 177.792 175.800 -0.182 0.000 1.105 141 F CA 1.795 59.696 58.000 -0.165 0.000 1.239 141 F CB -0.411 38.513 39.000 -0.126 0.000 0.991 141 F HN -0.064 nan 8.300 nan 0.000 0.474 142 A N 0.130 122.354 122.820 -0.993 0.000 1.930 142 A HA -0.124 4.195 4.320 -0.001 0.000 0.217 142 A C 2.142 179.450 177.584 -0.461 0.000 1.175 142 A CA 1.622 53.055 52.037 -1.007 0.000 0.627 142 A CB -0.826 17.509 19.000 -1.109 0.000 0.815 142 A HN 0.598 nan 8.150 nan 0.000 0.443 143 E N -1.028 118.895 120.200 -0.460 0.000 2.107 143 E HA -0.210 4.140 4.350 -0.001 0.000 0.191 143 E C 2.219 178.737 176.600 -0.137 0.000 0.982 143 E CA 1.219 57.466 56.400 -0.255 0.000 0.809 143 E CB -0.089 29.456 29.700 -0.258 0.000 0.756 143 E HN 0.641 nan 8.360 nan 0.000 0.459 144 Q N 0.243 119.984 119.800 -0.099 0.000 2.079 144 Q HA -0.204 4.135 4.340 -0.001 0.000 0.200 144 Q C 1.819 177.806 176.000 -0.023 0.000 0.974 144 Q CA 1.376 57.198 55.803 0.032 0.000 0.840 144 Q CB -0.463 28.298 28.738 0.038 0.000 0.898 144 Q HN 0.361 nan 8.270 nan 0.000 0.430 145 Y N -0.282 119.856 120.300 -0.271 0.000 2.165 145 Y HA -0.314 4.235 4.550 -0.001 0.000 0.286 145 Y C 2.003 177.769 175.900 -0.223 0.000 1.155 145 Y CA 2.078 60.017 58.100 -0.267 0.000 1.164 145 Y CB -0.799 37.377 38.460 -0.474 0.000 0.978 145 Y HN 0.326 nan 8.280 nan 0.000 0.513 146 Y N -0.901 119.112 120.300 -0.479 0.000 2.128 146 Y HA -0.324 4.225 4.550 -0.001 0.000 0.284 146 Y C 1.886 177.329 175.900 -0.761 0.000 1.154 146 Y CA 2.212 59.894 58.100 -0.697 0.000 1.149 146 Y CB -0.812 37.240 38.460 -0.681 0.000 0.976 146 Y HN 0.227 nan 8.280 nan 0.000 0.505 147 W N 0.160 121.451 121.300 -0.016 0.000 2.418 147 W HA -0.112 4.547 4.660 -0.002 0.000 0.292 147 W C 2.092 178.549 176.519 -0.103 0.000 1.213 147 W CA 0.560 57.877 57.345 -0.047 0.000 1.283 147 W CB -0.288 29.135 29.460 -0.060 0.000 1.119 147 W HN -0.001 nan 8.180 nan 0.000 0.542 148 D N 0.064 120.446 120.400 -0.029 0.000 2.097 148 D HA -0.184 4.455 4.640 -0.001 0.000 0.195 148 D C 2.240 178.385 176.300 -0.258 0.000 0.989 148 D CA 1.382 55.330 54.000 -0.087 0.000 0.827 148 D CB -0.882 39.866 40.800 -0.086 0.000 0.966 148 D HN 0.039 nan 8.370 nan 0.000 0.456 149 V N 0.111 119.619 119.914 -0.677 0.000 2.719 149 V HA -0.131 3.988 4.120 -0.001 0.000 0.252 149 V C 1.930 177.617 176.094 -0.679 0.000 1.065 149 V CA 0.856 62.633 62.300 -0.873 0.000 1.086 149 V CB -0.418 30.573 31.823 -1.387 0.000 0.700 149 V HN 0.052 nan 8.190 nan 0.000 0.467 150 F N 1.892 121.435 119.950 -0.678 0.000 2.095 150 F HA -0.038 4.488 4.527 -0.001 0.000 0.298 150 F C 2.148 178.038 175.800 0.150 0.000 1.104 150 F CA 2.209 60.163 58.000 -0.078 0.000 1.232 150 F CB -0.964 38.082 39.000 0.076 0.000 0.987 150 F HN 0.204 nan 8.300 nan 0.000 0.475 151 G N 0.577 109.578 108.800 0.336 0.000 2.446 151 G HA2 -0.303 3.657 3.960 -0.001 0.000 0.217 151 G HA3 -0.303 3.657 3.960 -0.001 0.000 0.217 151 G C 1.585 176.625 174.900 0.232 0.000 1.168 151 G CA 0.980 46.270 45.100 0.318 0.000 0.771 151 G HN 0.449 nan 8.290 nan 0.000 0.551 152 L N 1.299 122.611 121.223 0.147 0.000 2.012 152 L HA -0.057 4.283 4.340 -0.001 0.000 0.210 152 L C 2.839 179.688 176.870 -0.035 0.000 1.073 152 L CA 2.603 57.511 54.840 0.113 0.000 0.748 152 L CB -0.799 41.214 42.059 -0.076 0.000 0.891 152 L HN 0.179 nan 8.230 nan 0.000 0.431 153 S N -0.893 114.763 115.700 -0.073 0.000 2.399 153 S HA -0.137 4.333 4.470 -0.001 0.000 0.231 153 S C 1.952 176.468 174.600 -0.139 0.000 1.022 153 S CA 1.268 59.403 58.200 -0.108 0.000 0.983 153 S CB -0.308 62.857 63.200 -0.059 0.000 0.803 153 S HN 0.589 nan 8.310 nan 0.000 0.480 154 S N 1.870 117.540 115.700 -0.051 0.000 2.355 154 S HA -0.019 4.450 4.470 -0.001 0.000 0.222 154 S C 2.331 176.921 174.600 -0.018 0.000 1.031 154 S CA 0.930 59.136 58.200 0.011 0.000 0.993 154 S CB -0.558 62.690 63.200 0.079 0.000 0.859 154 S HN 0.611 nan 8.310 nan 0.000 0.453 155 A N 1.757 124.512 122.820 -0.108 0.000 1.883 155 A HA -0.080 4.240 4.320 -0.001 0.000 0.217 155 A C 2.132 179.629 177.584 -0.144 0.000 1.186 155 A CA 1.350 53.224 52.037 -0.272 0.000 0.624 155 A CB -0.887 17.596 19.000 -0.861 0.000 0.822 155 A HN 0.454 nan 8.150 nan 0.000 0.444 156 L N -0.796 120.383 121.223 -0.074 0.000 2.042 156 L HA -0.183 4.156 4.340 -0.001 0.000 0.210 156 L C 2.494 179.484 176.870 0.199 0.000 1.076 156 L CA 1.077 55.959 54.840 0.069 0.000 0.749 156 L CB -0.521 41.622 42.059 0.140 0.000 0.893 156 L HN 0.375 nan 8.230 nan 0.000 0.432 157 L N -0.502 120.802 121.223 0.134 0.000 2.201 157 L HA -0.176 4.164 4.340 -0.001 0.000 0.212 157 L C 2.520 179.590 176.870 0.332 0.000 1.105 157 L CA 1.047 56.024 54.840 0.229 0.000 0.775 157 L CB -0.361 41.740 42.059 0.072 0.000 0.913 157 L HN 0.243 nan 8.230 nan 0.000 0.440 158 K N -0.013 120.498 120.400 0.184 0.000 2.097 158 K HA -0.079 4.241 4.320 -0.001 0.000 0.205 158 K C 2.184 178.865 176.600 0.134 0.000 1.050 158 K CA 1.170 57.547 56.287 0.150 0.000 0.938 158 K CB -0.414 32.122 32.500 0.060 0.000 0.718 158 K HN 0.353 nan 8.250 nan 0.000 0.442 159 G N 0.583 109.432 108.800 0.082 0.000 2.446 159 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.217 159 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.217 159 G C 1.214 176.150 174.900 0.060 0.000 1.168 159 G CA 0.840 45.941 45.100 0.003 0.000 0.771 159 G HN 0.217 nan 8.290 nan 0.000 0.551 160 Y N 1.268 121.680 120.300 0.186 0.000 2.200 160 Y HA 0.043 4.593 4.550 -0.001 0.000 0.290 160 Y C 3.180 179.340 175.900 0.434 0.000 1.137 160 Y CA 0.958 59.246 58.100 0.314 0.000 1.163 160 Y CB -0.376 38.242 38.460 0.263 0.000 0.988 160 Y HN 0.269 nan 8.280 nan 0.000 0.518 161 A N 0.258 123.441 122.820 0.605 0.000 1.865 161 A HA -0.201 4.119 4.320 -0.001 0.000 0.217 161 A C 2.251 179.900 177.584 0.109 0.000 1.191 161 A CA 1.845 54.064 52.037 0.304 0.000 0.623 161 A CB -1.189 17.931 19.000 0.201 0.000 0.826 161 A HN 0.471 nan 8.150 nan 0.000 0.444 162 L N -0.874 120.413 121.223 0.107 0.000 2.079 162 L HA -0.233 4.107 4.340 -0.001 0.000 0.210 162 L C 3.077 179.974 176.870 0.046 0.000 1.081 162 L CA 1.091 55.952 54.840 0.036 0.000 0.752 162 L CB -0.577 41.497 42.059 0.025 0.000 0.896 162 L HN 0.478 nan 8.230 nan 0.000 0.433 163 A N -0.186 122.701 122.820 0.112 0.000 1.972 163 A HA -0.122 4.198 4.320 -0.001 0.000 0.219 163 A C 2.079 179.780 177.584 0.195 0.000 1.169 163 A CA 1.275 53.407 52.037 0.159 0.000 0.635 163 A CB -0.493 18.640 19.000 0.221 0.000 0.810 163 A HN 0.419 nan 8.150 nan 0.000 0.446 164 L N -1.276 120.038 121.223 0.153 0.000 2.591 164 L HA 0.230 4.569 4.340 -0.001 0.000 0.228 164 L C 1.525 178.327 176.870 -0.114 0.000 1.133 164 L CA 0.497 55.354 54.840 0.029 0.000 0.880 164 L CB -0.010 42.092 42.059 0.071 0.000 1.033 164 L HN 0.566 nan 8.230 nan 0.000 0.450 165 G N -0.256 108.482 108.800 -0.103 0.000 2.136 165 G HA2 -0.211 3.749 3.960 -0.001 0.000 0.242 165 G HA3 -0.211 3.749 3.960 -0.001 0.000 0.242 165 G C 0.230 174.985 174.900 -0.242 0.000 0.989 165 G CA -0.106 44.905 45.100 -0.149 0.000 0.682 165 G HN 0.161 nan 8.290 nan 0.000 0.522 166 K N 0.521 120.733 120.400 -0.314 0.000 2.210 166 K HA 0.564 4.883 4.320 -0.001 0.000 0.236 166 K C 0.700 177.186 176.600 -0.190 0.000 1.016 166 K CA -0.543 55.499 56.287 -0.409 0.000 0.913 166 K CB 0.821 32.800 32.500 -0.868 0.000 1.141 166 K HN 0.513 nan 8.250 nan 0.000 0.462 167 E N 0.039 120.167 120.200 -0.121 0.000 2.404 167 E HA -0.035 4.314 4.350 -0.001 0.000 0.261 167 E C 0.731 177.343 176.600 0.020 0.000 1.074 167 E CA 0.129 56.511 56.400 -0.029 0.000 0.917 167 E CB 0.296 29.995 29.700 -0.002 0.000 0.965 167 E HN 0.586 nan 8.360 nan 0.000 0.433 168 E N 2.028 122.249 120.200 0.035 0.000 2.204 168 E HA -0.233 4.116 4.350 -0.001 0.000 0.194 168 E C 0.525 177.187 176.600 0.104 0.000 0.989 168 E CA 1.323 57.762 56.400 0.066 0.000 0.824 168 E CB -0.339 29.391 29.700 0.049 0.000 0.756 168 E HN 0.604 nan 8.360 nan 0.000 0.477 169 N N -0.292 118.459 118.700 0.084 0.000 2.370 169 N HA 0.068 4.807 4.740 -0.001 0.000 0.198 169 N C 0.584 176.135 175.510 0.067 0.000 1.156 169 N CA -0.141 52.956 53.050 0.078 0.000 0.839 169 N CB -0.092 38.417 38.487 0.036 0.000 0.989 169 N HN 0.152 nan 8.380 nan 0.000 0.468 170 F N 0.345 120.232 119.950 -0.105 0.000 2.126 170 F HA -0.177 4.349 4.527 -0.001 0.000 0.299 170 F C 1.066 176.751 175.800 -0.192 0.000 1.096 170 F CA 1.655 59.514 58.000 -0.235 0.000 1.255 170 F CB 0.036 38.770 39.000 -0.444 0.000 0.997 170 F HN -0.003 nan 8.300 nan 0.000 0.479 171 F N -0.211 119.899 119.950 0.267 0.000 2.274 171 F HA 0.237 4.764 4.527 -0.001 0.000 0.288 171 F C 2.511 178.391 175.800 0.134 0.000 1.069 171 F CA 0.751 58.868 58.000 0.194 0.000 1.343 171 F CB -1.550 37.573 39.000 0.205 0.000 1.089 171 F HN -0.038 nan 8.300 nan 0.000 0.517 172 A N 1.271 124.274 122.820 0.305 0.000 1.986 172 A HA -0.244 4.076 4.320 -0.001 0.000 0.220 172 A C 2.262 179.955 177.584 0.183 0.000 1.171 172 A CA 1.997 54.180 52.037 0.243 0.000 0.640 172 A CB -0.989 18.125 19.000 0.189 0.000 0.811 172 A HN 0.498 nan 8.150 nan 0.000 0.451 173 R N -1.586 118.932 120.500 0.030 0.000 2.285 173 R HA -0.090 4.250 4.340 -0.001 0.000 0.213 173 R C 1.058 177.252 176.300 -0.177 0.000 1.068 173 R CA 1.546 57.588 56.100 -0.096 0.000 1.004 173 R CB -0.532 29.628 30.300 -0.233 0.000 0.873 173 R HN 0.615 nan 8.270 nan 0.000 0.467 174 H N -0.780 118.377 119.070 0.144 0.000 2.551 174 H HA 0.086 4.641 4.556 -0.001 0.000 0.271 174 H C -0.640 174.833 175.328 0.242 0.000 0.984 174 H CA -0.069 56.069 56.048 0.150 0.000 1.164 174 H CB 0.264 30.090 29.762 0.107 0.000 1.437 174 H HN 0.105 nan 8.280 nan 0.000 0.550 175 F N 2.888 122.931 119.950 0.155 0.000 2.293 175 F HA 0.335 4.862 4.527 -0.001 0.000 0.370 175 F C -0.443 175.563 175.800 0.343 0.000 1.090 175 F CA -0.925 57.171 58.000 0.161 0.000 1.133 175 F CB 0.223 39.230 39.000 0.011 0.000 1.360 175 F HN -0.282 nan 8.300 nan 0.000 0.489 176 K N 6.929 127.435 120.400 0.177 0.000 2.371 176 K HA 0.358 4.678 4.320 -0.001 0.000 0.251 176 K C -2.212 174.423 176.600 0.057 0.000 0.934 176 K CA -1.867 54.524 56.287 0.174 0.000 0.798 176 K CB 2.145 34.730 32.500 0.141 0.000 1.204 176 K HN 0.135 nan 8.250 nan 0.000 0.427 177 P HA -0.241 nan 4.420 nan 0.000 0.217 177 P C 0.483 177.780 177.300 -0.005 0.000 1.148 177 P CA 1.536 64.461 63.100 -0.292 0.000 0.828 177 P CB 0.108 31.397 31.700 -0.686 0.000 0.783 178 D N -0.919 119.510 120.400 0.048 0.000 2.224 178 D HA -0.149 4.490 4.640 -0.001 0.000 0.205 178 D C 1.117 177.653 176.300 0.393 0.000 0.965 178 D CA 1.122 55.232 54.000 0.184 0.000 0.852 178 D CB -0.558 40.320 40.800 0.129 0.000 0.947 178 D HN 0.188 nan 8.370 nan 0.000 0.494 179 D N -1.218 119.378 120.400 0.326 0.000 2.516 179 D HA 0.011 4.651 4.640 -0.001 0.000 0.241 179 D C 0.151 176.704 176.300 0.422 0.000 1.246 179 D CA -0.252 54.033 54.000 0.474 0.000 0.808 179 D CB -0.732 40.314 40.800 0.410 0.000 1.147 179 D HN 0.060 nan 8.370 nan 0.000 0.527 180 T N 0.769 115.479 114.554 0.261 0.000 2.930 180 T HA 0.231 4.581 4.350 -0.001 0.000 0.306 180 T C 0.986 175.825 174.700 0.231 0.000 1.045 180 T CA -0.201 62.046 62.100 0.245 0.000 1.134 180 T CB 0.441 69.459 68.868 0.250 0.000 0.961 180 T HN 0.137 nan 8.240 nan 0.000 0.545 181 L N 3.761 125.103 121.223 0.198 0.000 2.685 181 L HA 0.367 4.707 4.340 -0.001 0.000 0.233 181 L C 1.412 178.350 176.870 0.113 0.000 1.173 181 L CA -0.554 54.390 54.840 0.173 0.000 0.961 181 L CB -0.555 41.590 42.059 0.143 0.000 1.217 181 L HN 0.704 nan 8.230 nan 0.000 0.478 182 A N 0.301 123.183 122.820 0.104 0.000 2.425 182 A HA 0.465 4.784 4.320 -0.001 0.000 0.242 182 A C 0.452 178.017 177.584 -0.032 0.000 1.077 182 A CA 0.057 52.032 52.037 -0.103 0.000 0.781 182 A CB 0.325 19.151 19.000 -0.290 0.000 1.020 182 A HN 0.327 nan 8.150 nan 0.000 0.494 183 S N 0.021 115.620 115.700 -0.169 0.000 2.570 183 S HA 0.701 5.171 4.470 -0.001 0.000 0.286 183 S C -0.886 173.677 174.600 -0.062 0.000 1.099 183 S CA -0.707 57.483 58.200 -0.016 0.000 0.913 183 S CB 1.486 64.714 63.200 0.046 0.000 1.085 183 S HN 0.826 nan 8.310 nan 0.000 0.480 184 V N 1.885 121.710 119.914 -0.148 0.000 2.513 184 V HA 0.626 4.746 4.120 -0.001 0.000 0.299 184 V C -0.708 175.260 176.094 -0.210 0.000 1.035 184 V CA -0.614 61.574 62.300 -0.187 0.000 0.889 184 V CB 1.601 33.117 31.823 -0.513 0.000 0.988 184 V HN 0.846 nan 8.190 nan 0.000 0.440 185 V N 6.001 125.885 119.914 -0.050 0.000 2.444 185 V HA 0.447 4.566 4.120 -0.001 0.000 0.294 185 V C -0.305 175.838 176.094 0.082 0.000 1.022 185 V CA -0.529 61.755 62.300 -0.026 0.000 0.850 185 V CB 1.758 33.559 31.823 -0.036 0.000 0.992 185 V HN 0.647 nan 8.190 nan 0.000 0.426 186 L N 6.259 127.599 121.223 0.195 0.000 2.288 186 L HA 0.531 4.871 4.340 -0.001 0.000 0.283 186 L C -0.414 176.659 176.870 0.339 0.000 1.072 186 L CA -0.082 54.948 54.840 0.316 0.000 0.862 186 L CB 0.466 42.781 42.059 0.426 0.000 1.245 186 L HN 0.502 nan 8.230 nan 0.000 0.432 187 I N 3.375 124.068 120.570 0.205 0.000 2.331 187 I HA 0.330 4.500 4.170 -0.001 0.000 0.292 187 I C 0.407 176.532 176.117 0.014 0.000 0.998 187 I CA -0.342 60.970 61.300 0.019 0.000 1.267 187 I CB 1.325 39.270 38.000 -0.092 0.000 1.386 187 I HN 0.567 nan 8.210 nan 0.000 0.476 188 R N 5.880 126.191 120.500 -0.315 0.000 2.255 188 R HA 0.362 4.701 4.340 -0.001 0.000 0.326 188 R C -1.742 174.403 176.300 -0.259 0.000 0.986 188 R CA -0.479 55.409 56.100 -0.352 0.000 0.847 188 R CB 0.749 30.607 30.300 -0.736 0.000 1.111 188 R HN 0.453 nan 8.270 nan 0.000 0.452 189 Y N 6.437 126.729 120.300 -0.013 0.000 2.402 189 Y HA 0.338 4.888 4.550 -0.001 0.000 0.332 189 Y C -1.896 174.046 175.900 0.070 0.000 0.960 189 Y CA -2.214 55.914 58.100 0.047 0.000 1.228 189 Y CB 1.581 40.082 38.460 0.069 0.000 1.120 189 Y HN 0.530 nan 8.280 nan 0.000 0.491 190 P HA 0.066 nan 4.420 nan 0.000 0.279 190 P C -1.201 176.258 177.300 0.265 0.000 1.252 190 P CA -0.457 62.741 63.100 0.164 0.000 0.811 190 P CB 1.425 33.156 31.700 0.051 0.000 1.035 191 Y N 2.486 122.860 120.300 0.123 0.000 2.335 191 Y HA 0.491 5.041 4.550 -0.000 0.000 0.331 191 Y C -0.964 175.016 175.900 0.133 0.000 1.094 191 Y CA 0.094 58.282 58.100 0.147 0.000 1.253 191 Y CB 0.220 38.729 38.460 0.081 0.000 1.203 191 Y HN 0.173 nan 8.280 nan 0.000 0.508 192 L N 6.190 127.136 121.223 -0.463 0.000 2.482 192 L HA 0.405 4.745 4.340 -0.001 0.000 0.263 192 L C -1.614 175.001 176.870 -0.425 0.000 0.957 192 L CA -0.823 53.751 54.840 -0.444 0.000 0.836 192 L CB 2.249 44.092 42.059 -0.359 0.000 1.324 192 L HN 0.542 nan 8.230 nan 0.000 0.406 193 D N 3.062 123.251 120.400 -0.352 0.000 2.616 193 D HA 0.444 5.084 4.640 -0.001 0.000 0.238 193 D C -2.418 173.849 176.300 -0.056 0.000 1.354 193 D CA -0.730 53.184 54.000 -0.144 0.000 0.970 193 D CB 2.030 42.761 40.800 -0.115 0.000 1.369 193 D HN 0.243 nan 8.370 nan 0.000 0.585 194 P HA 0.231 nan 4.420 nan 0.000 0.279 194 P C -0.939 176.379 177.300 0.030 0.000 1.239 194 P CA -0.361 62.751 63.100 0.020 0.000 0.789 194 P CB 0.433 32.144 31.700 0.018 0.000 0.933 195 Y N 4.416 124.709 120.300 -0.012 0.000 2.335 195 Y HA 0.223 4.772 4.550 -0.001 0.000 0.331 195 Y C -1.705 174.184 175.900 -0.019 0.000 1.094 195 Y CA -2.007 56.107 58.100 0.023 0.000 1.253 195 Y CB 0.615 39.182 38.460 0.178 0.000 1.203 195 Y HN 0.312 nan 8.280 nan 0.000 0.508 196 P HA 0.015 nan 4.420 nan 0.000 0.270 196 P C -0.220 177.125 177.300 0.075 0.000 1.242 196 P CA 0.213 63.301 63.100 -0.020 0.000 0.768 196 P CB 0.994 32.630 31.700 -0.107 0.000 0.820 197 E N 2.799 123.009 120.200 0.017 0.000 2.204 197 E HA -0.153 4.197 4.350 -0.001 0.000 0.195 197 E C 1.813 178.396 176.600 -0.028 0.000 0.990 197 E CA 1.307 57.684 56.400 -0.037 0.000 0.821 197 E CB -0.160 29.503 29.700 -0.062 0.000 0.750 197 E HN 0.577 nan 8.360 nan 0.000 0.477 198 A N 1.290 124.107 122.820 -0.005 0.000 2.067 198 A HA 0.018 4.338 4.320 -0.001 0.000 0.219 198 A C 2.251 179.853 177.584 0.029 0.000 1.158 198 A CA 1.278 53.317 52.037 0.002 0.000 0.661 198 A CB -0.196 18.806 19.000 0.004 0.000 0.801 198 A HN 0.243 nan 8.150 nan 0.000 0.452 199 A N -0.853 122.008 122.820 0.068 0.000 2.218 199 A HA 0.421 4.741 4.320 -0.001 0.000 0.209 199 A C 0.698 178.379 177.584 0.162 0.000 1.168 199 A CA 0.052 52.175 52.037 0.144 0.000 0.804 199 A CB -0.226 18.893 19.000 0.200 0.000 0.834 199 A HN 0.420 nan 8.150 nan 0.000 0.482 200 I N 0.336 120.924 120.570 0.029 0.000 2.359 200 I HA 0.290 4.460 4.170 -0.001 0.000 0.294 200 I C -0.393 175.682 176.117 -0.069 0.000 0.987 200 I CA -0.501 60.740 61.300 -0.097 0.000 1.225 200 I CB 1.822 39.575 38.000 -0.412 0.000 1.366 200 I HN 0.006 nan 8.210 nan 0.000 0.466 201 K N 3.543 123.922 120.400 -0.035 0.000 2.207 201 K HA 0.544 4.864 4.320 -0.001 0.000 0.255 201 K C -0.825 175.751 176.600 -0.039 0.000 0.941 201 K CA -0.600 55.667 56.287 -0.034 0.000 0.825 201 K CB 1.964 34.450 32.500 -0.023 0.000 1.119 201 K HN 0.429 nan 8.250 nan 0.000 0.430 202 T N 1.743 116.273 114.554 -0.040 0.000 2.758 202 T HA 0.440 4.789 4.350 -0.001 0.000 0.285 202 T C -0.145 174.545 174.700 -0.016 0.000 0.981 202 T CA -0.704 61.376 62.100 -0.034 0.000 0.965 202 T CB 1.313 70.157 68.868 -0.040 0.000 0.927 202 T HN 0.676 nan 8.240 nan 0.000 0.448 203 A N 2.474 125.282 122.820 -0.019 0.000 2.386 203 A HA 0.637 4.956 4.320 -0.001 0.000 0.246 203 A C 1.827 179.409 177.584 -0.003 0.000 1.089 203 A CA 0.033 52.060 52.037 -0.016 0.000 0.790 203 A CB -0.290 18.665 19.000 -0.075 0.000 1.042 203 A HN 1.018 nan 8.150 nan 0.000 0.497 204 A N 0.244 123.073 122.820 0.015 0.000 2.024 204 A HA -0.157 4.162 4.320 -0.001 0.000 0.220 204 A C 1.338 178.929 177.584 0.012 0.000 1.164 204 A CA 2.164 54.213 52.037 0.020 0.000 0.643 204 A CB -0.628 18.392 19.000 0.032 0.000 0.806 204 A HN 0.912 nan 8.150 nan 0.000 0.451 205 D N -2.798 117.605 120.400 0.004 0.000 2.328 205 D HA 0.312 4.952 4.640 -0.001 0.000 0.221 205 D C 1.112 177.412 176.300 -0.000 0.000 1.072 205 D CA 0.860 54.865 54.000 0.008 0.000 0.850 205 D CB -0.433 40.381 40.800 0.023 0.000 0.922 205 D HN 0.738 nan 8.370 nan 0.000 0.516 206 G N -0.407 108.388 108.800 -0.008 0.000 2.195 206 G HA2 -0.265 3.695 3.960 -0.001 0.000 0.246 206 G HA3 -0.265 3.695 3.960 -0.001 0.000 0.246 206 G C 0.426 175.321 174.900 -0.008 0.000 0.984 206 G CA 0.243 45.338 45.100 -0.008 0.000 0.633 206 G HN 0.443 nan 8.290 nan 0.000 0.525 207 T N 2.494 117.038 114.554 -0.016 0.000 2.853 207 T HA 0.388 4.737 4.350 -0.001 0.000 0.298 207 T C 0.613 175.314 174.700 0.003 0.000 0.978 207 T CA 0.268 62.364 62.100 -0.008 0.000 1.152 207 T CB 0.929 69.771 68.868 -0.043 0.000 0.914 207 T HN 0.360 nan 8.240 nan 0.000 0.539 208 K N 3.474 123.900 120.400 0.042 0.000 2.379 208 K HA 0.361 4.680 4.320 -0.001 0.000 0.284 208 K C -0.345 176.330 176.600 0.124 0.000 1.044 208 K CA -0.128 56.191 56.287 0.054 0.000 0.974 208 K CB 0.466 33.011 32.500 0.075 0.000 0.962 208 K HN 0.460 nan 8.250 nan 0.000 0.474 209 L N 1.391 122.669 121.223 0.092 0.000 2.354 209 L HA 0.254 4.593 4.340 -0.001 0.000 0.269 209 L C 0.832 177.817 176.870 0.192 0.000 1.005 209 L CA -0.571 54.347 54.840 0.130 0.000 0.819 209 L CB 2.109 44.211 42.059 0.071 0.000 1.311 209 L HN 0.619 nan 8.230 nan 0.000 0.423 210 S N 1.050 116.905 115.700 0.258 0.000 2.439 210 S HA 0.192 4.661 4.470 -0.001 0.000 0.224 210 S C -0.262 174.595 174.600 0.428 0.000 1.029 210 S CA 0.581 58.998 58.200 0.361 0.000 0.946 210 S CB 0.198 63.636 63.200 0.396 0.000 0.797 210 S HN 0.424 nan 8.310 nan 0.000 0.504 211 F N 1.483 121.526 119.950 0.155 0.000 2.588 211 F HA 0.410 4.937 4.527 -0.000 0.000 0.314 211 F C -0.350 175.514 175.800 0.105 0.000 1.134 211 F CA -0.947 57.126 58.000 0.121 0.000 0.961 211 F CB 1.384 40.478 39.000 0.157 0.000 1.239 211 F HN -0.140 nan 8.300 nan 0.000 0.448 212 E N 4.140 124.132 120.200 -0.347 0.000 2.385 212 E HA 0.098 4.447 4.350 -0.001 0.000 0.254 212 E C -0.690 175.922 176.600 0.018 0.000 1.228 212 E CA -0.584 55.715 56.400 -0.169 0.000 0.956 212 E CB 0.490 30.000 29.700 -0.315 0.000 1.116 212 E HN 0.590 nan 8.360 nan 0.000 0.507 213 W N 2.429 123.752 121.300 0.038 0.000 2.193 213 W HA 0.119 4.778 4.660 -0.001 0.000 0.338 213 W C -0.428 176.181 176.519 0.150 0.000 1.310 213 W CA -0.111 57.301 57.345 0.112 0.000 1.243 213 W CB -0.071 29.473 29.460 0.139 0.000 1.165 213 W HN 0.588 nan 8.180 nan 0.000 0.566 214 H N -0.468 118.710 119.070 0.180 0.000 2.987 214 H HA 0.370 4.925 4.556 -0.001 0.000 0.316 214 H C -1.722 173.658 175.328 0.087 0.000 1.380 214 H CA -0.924 55.129 56.048 0.007 0.000 1.160 214 H CB 0.711 30.421 29.762 -0.087 0.000 1.865 214 H HN 0.561 nan 8.280 nan 0.000 0.521 215 E N 0.905 121.187 120.200 0.137 0.000 2.242 215 E HA 0.204 4.553 4.350 -0.001 0.000 0.275 215 E C -0.832 175.935 176.600 0.277 0.000 1.002 215 E CA -0.913 55.581 56.400 0.155 0.000 0.841 215 E CB 1.304 31.120 29.700 0.195 0.000 1.109 215 E HN 0.352 nan 8.360 nan 0.000 0.394 216 D N 1.136 121.736 120.400 0.334 0.000 2.382 216 D HA 0.057 4.697 4.640 -0.001 0.000 0.245 216 D C -0.524 175.905 176.300 0.216 0.000 1.120 216 D CA -0.129 54.077 54.000 0.343 0.000 0.890 216 D CB 1.140 42.183 40.800 0.406 0.000 1.201 216 D HN 0.019 nan 8.370 nan 0.000 0.433 217 V N 2.679 122.642 119.914 0.081 0.000 2.313 217 V HA 0.363 4.483 4.120 -0.001 0.000 0.252 217 V C 0.267 176.436 176.094 0.126 0.000 1.112 217 V CA 0.073 62.394 62.300 0.035 0.000 0.984 217 V CB -0.652 31.042 31.823 -0.215 0.000 1.157 217 V HN 0.707 nan 8.190 nan 0.000 0.493 218 S N 3.515 119.417 115.700 0.337 0.000 2.627 218 S HA 0.432 4.902 4.470 -0.001 0.000 0.268 218 S C -0.246 174.505 174.600 0.252 0.000 1.130 218 S CA -0.616 57.768 58.200 0.307 0.000 0.819 218 S CB 1.626 64.980 63.200 0.256 0.000 1.100 218 S HN 0.284 nan 8.310 nan 0.000 0.465 219 L N 1.159 122.467 121.223 0.142 0.000 2.049 219 L HA 0.549 4.889 4.340 -0.001 0.000 0.203 219 L C 0.568 177.323 176.870 -0.192 0.000 1.074 219 L CA 1.781 56.611 54.840 -0.017 0.000 0.749 219 L CB -0.525 41.451 42.059 -0.139 0.000 0.907 219 L HN 0.854 nan 8.230 nan 0.000 0.439 220 I N -4.956 115.473 120.570 -0.236 0.000 3.191 220 I HA 0.509 4.678 4.170 -0.001 0.000 0.313 220 I C -1.005 175.027 176.117 -0.141 0.000 1.193 220 I CA -0.634 60.517 61.300 -0.249 0.000 0.968 220 I CB 2.072 39.836 38.000 -0.395 0.000 1.262 220 I HN -0.246 nan 8.210 nan 0.000 0.456 221 T N 2.579 117.059 114.554 -0.122 0.000 2.824 221 T HA 0.596 4.946 4.350 -0.001 0.000 0.282 221 T C -0.769 173.852 174.700 -0.133 0.000 0.993 221 T CA -0.468 61.565 62.100 -0.112 0.000 0.967 221 T CB 1.972 70.829 68.868 -0.019 0.000 0.960 221 T HN 0.436 nan 8.240 nan 0.000 0.441 222 V N 4.511 124.366 119.914 -0.098 0.000 2.325 222 V HA 0.500 4.620 4.120 -0.001 0.000 0.280 222 V C -0.794 175.388 176.094 0.147 0.000 1.016 222 V CA -0.747 61.556 62.300 0.005 0.000 0.818 222 V CB 1.115 32.929 31.823 -0.015 0.000 1.019 222 V HN 0.684 nan 8.190 nan 0.000 0.434 223 L N 5.643 126.988 121.223 0.203 0.000 2.333 223 L HA 0.641 4.981 4.340 -0.001 0.000 0.280 223 L C -1.122 175.862 176.870 0.191 0.000 1.004 223 L CA -0.420 54.526 54.840 0.177 0.000 0.820 223 L CB 1.582 43.662 42.059 0.035 0.000 1.247 223 L HN 0.600 nan 8.230 nan 0.000 0.416 224 Y N 4.342 124.651 120.300 0.014 0.000 2.330 224 Y HA 0.608 5.158 4.550 0.000 0.000 0.336 224 Y C -0.685 175.188 175.900 -0.045 0.000 1.036 224 Y CA -0.126 57.849 58.100 -0.207 0.000 1.125 224 Y CB 1.068 39.320 38.460 -0.347 0.000 1.194 224 Y HN 0.658 nan 8.280 nan 0.000 0.469 225 Q N 3.484 122.773 119.800 -0.851 0.000 2.397 225 Q HA 0.394 4.734 4.340 -0.001 0.000 0.275 225 Q C -0.508 175.044 176.000 -0.746 0.000 1.090 225 Q CA -1.119 54.367 55.803 -0.528 0.000 0.809 225 Q CB 2.345 30.945 28.738 -0.229 0.000 1.362 225 Q HN 0.781 nan 8.270 nan 0.000 0.431 226 S N 1.153 116.664 115.700 -0.315 0.000 2.564 226 S HA -0.109 4.361 4.470 -0.001 0.000 0.263 226 S C 0.497 175.001 174.600 -0.160 0.000 1.378 226 S CA 0.063 58.176 58.200 -0.145 0.000 0.996 226 S CB 0.059 63.248 63.200 -0.019 0.000 0.881 226 S HN 0.584 nan 8.310 nan 0.000 0.555 227 N N 0.728 119.373 118.700 -0.093 0.000 3.243 227 N HA 0.244 4.983 4.740 -0.001 0.000 0.310 227 N C -1.408 174.059 175.510 -0.071 0.000 1.313 227 N CA -0.024 52.976 53.050 -0.084 0.000 1.204 227 N CB -0.185 38.269 38.487 -0.056 0.000 1.483 227 N HN 0.253 nan 8.380 nan 0.000 0.553 228 V N 1.197 121.063 119.914 -0.079 0.000 2.483 228 V HA 0.248 4.367 4.120 -0.001 0.000 0.297 228 V C -0.064 175.976 176.094 -0.090 0.000 1.027 228 V CA -1.015 61.236 62.300 -0.082 0.000 0.855 228 V CB 1.635 33.408 31.823 -0.083 0.000 0.995 228 V HN 0.289 nan 8.190 nan 0.000 0.424 229 Q N 3.773 123.524 119.800 -0.082 0.000 2.300 229 Q HA 0.088 4.428 4.340 -0.001 0.000 0.280 229 Q C 0.430 176.372 176.000 -0.097 0.000 1.033 229 Q CA 0.987 56.745 55.803 -0.075 0.000 0.903 229 Q CB 0.820 29.522 28.738 -0.059 0.000 1.195 229 Q HN 1.072 nan 8.270 nan 0.000 0.386 230 N N 2.579 121.224 118.700 -0.093 0.000 1.963 230 N HA 0.099 4.838 4.740 -0.001 0.000 0.244 230 N C -0.448 175.024 175.510 -0.064 0.000 1.288 230 N CA -0.263 52.724 53.050 -0.105 0.000 0.800 230 N CB 0.018 38.407 38.487 -0.164 0.000 1.293 230 N HN 0.321 nan 8.380 nan 0.000 0.483 231 L N 1.427 122.611 121.223 -0.064 0.000 2.375 231 L HA 0.419 4.758 4.340 -0.001 0.000 0.271 231 L C -0.339 176.498 176.870 -0.056 0.000 1.107 231 L CA -0.302 54.509 54.840 -0.049 0.000 0.806 231 L CB 1.432 43.420 42.059 -0.118 0.000 1.146 231 L HN 0.287 nan 8.230 nan 0.000 0.447 232 Q N 1.761 121.572 119.800 0.018 0.000 2.372 232 Q HA 0.542 4.881 4.340 -0.001 0.000 0.273 232 Q C -1.413 174.686 176.000 0.164 0.000 1.078 232 Q CA -0.613 55.239 55.803 0.082 0.000 0.806 232 Q CB 3.446 32.277 28.738 0.154 0.000 1.332 232 Q HN 0.400 nan 8.270 nan 0.000 0.435 233 V N 1.662 121.635 119.914 0.099 0.000 2.555 233 V HA 0.314 4.433 4.120 -0.001 0.000 0.302 233 V C -0.801 175.293 176.094 0.000 0.000 1.038 233 V CA -0.488 61.880 62.300 0.113 0.000 0.887 233 V CB 1.852 33.678 31.823 0.006 0.000 0.991 233 V HN 0.819 nan 8.190 nan 0.000 0.434 234 E N 3.831 123.907 120.200 -0.207 0.000 2.257 234 E HA 0.413 4.763 4.350 -0.001 0.000 0.278 234 E C -0.135 176.305 176.600 -0.267 0.000 1.049 234 E CA -0.025 55.995 56.400 -0.634 0.000 0.876 234 E CB 0.809 30.030 29.700 -0.799 0.000 1.035 234 E HN 0.956 nan 8.360 nan 0.000 0.419 235 T N 0.264 114.675 114.554 -0.239 0.000 2.910 235 T HA 0.532 4.882 4.350 -0.001 0.000 0.287 235 T C 1.105 175.723 174.700 -0.136 0.000 1.050 235 T CA -0.236 61.786 62.100 -0.130 0.000 1.011 235 T CB 1.466 70.291 68.868 -0.073 0.000 1.195 235 T HN 0.333 nan 8.240 nan 0.000 0.540 236 A N 0.345 123.112 122.820 -0.090 0.000 1.986 236 A HA 0.157 4.477 4.320 -0.001 0.000 0.220 236 A C 2.292 179.834 177.584 -0.069 0.000 1.171 236 A CA 1.938 53.930 52.037 -0.076 0.000 0.640 236 A CB -1.416 17.553 19.000 -0.051 0.000 0.811 236 A HN 1.346 nan 8.150 nan 0.000 0.451 237 A N -1.782 121.001 122.820 -0.061 0.000 2.251 237 A HA 0.498 4.817 4.320 -0.001 0.000 0.209 237 A C 1.249 178.806 177.584 -0.044 0.000 1.187 237 A CA 1.187 53.198 52.037 -0.043 0.000 0.823 237 A CB -0.910 18.074 19.000 -0.027 0.000 0.846 237 A HN 2.088 nan 8.150 nan 0.000 0.486 238 G N -1.845 106.903 108.800 -0.086 0.000 2.434 238 G HA2 -0.001 3.958 3.960 -0.001 0.000 0.671 238 G HA3 -0.001 3.958 3.960 -0.001 0.000 0.671 238 G C -0.739 174.088 174.900 -0.122 0.000 1.280 238 G CA -0.827 44.227 45.100 -0.075 0.000 0.975 238 G HN 0.238 nan 8.290 nan 0.000 0.510 239 Y N 1.664 121.958 120.300 -0.010 0.000 2.442 239 Y HA 0.457 5.007 4.550 -0.001 0.000 0.330 239 Y C 1.379 177.275 175.900 -0.006 0.000 1.129 239 Y CA 0.714 58.813 58.100 -0.001 0.000 1.365 239 Y CB 0.838 39.303 38.460 0.009 0.000 1.233 239 Y HN 0.503 nan 8.280 nan 0.000 0.529 240 Q N 2.088 121.956 119.800 0.113 0.000 2.377 240 Q HA 0.276 4.615 4.340 -0.001 0.000 0.271 240 Q C -1.363 174.658 176.000 0.036 0.000 1.077 240 Q CA -1.286 54.550 55.803 0.055 0.000 0.820 240 Q CB 1.973 30.718 28.738 0.012 0.000 1.347 240 Q HN 0.532 nan 8.270 nan 0.000 0.444 241 D N 1.804 122.213 120.400 0.015 0.000 2.390 241 D HA 0.191 4.830 4.640 -0.001 0.000 0.249 241 D C -0.464 175.808 176.300 -0.048 0.000 1.144 241 D CA 0.283 54.275 54.000 -0.013 0.000 0.880 241 D CB 0.775 41.570 40.800 -0.009 0.000 1.182 241 D HN 0.341 nan 8.370 nan 0.000 0.451 242 I N 2.789 123.303 120.570 -0.094 0.000 2.312 242 I HA 0.043 4.213 4.170 -0.001 0.000 0.291 242 I C 1.170 177.266 176.117 -0.033 0.000 1.031 242 I CA -0.631 60.598 61.300 -0.118 0.000 1.293 242 I CB 0.624 38.444 38.000 -0.300 0.000 1.403 242 I HN 0.308 nan 8.210 nan 0.000 0.484 243 E N 6.436 126.653 120.200 0.029 0.000 2.415 243 E HA 0.335 4.684 4.350 -0.001 0.000 0.262 243 E C -0.317 176.339 176.600 0.094 0.000 1.038 243 E CA -0.721 55.706 56.400 0.045 0.000 0.921 243 E CB 0.898 30.628 29.700 0.050 0.000 0.950 243 E HN 0.609 nan 8.360 nan 0.000 0.438 244 A N 2.489 125.317 122.820 0.014 0.000 2.332 244 A HA 0.267 4.587 4.320 -0.001 0.000 0.258 244 A C -0.240 177.262 177.584 -0.137 0.000 1.087 244 A CA -0.231 51.796 52.037 -0.016 0.000 0.802 244 A CB 0.702 19.665 19.000 -0.063 0.000 1.042 244 A HN 0.761 nan 8.150 nan 0.000 0.489 245 D N 0.595 120.844 120.400 -0.253 0.000 2.312 245 D HA 0.103 4.742 4.640 -0.001 0.000 0.229 245 D C -1.024 175.104 176.300 -0.287 0.000 1.337 245 D CA -0.310 53.449 54.000 -0.403 0.000 0.964 245 D CB 0.787 41.021 40.800 -0.944 0.000 1.456 245 D HN 0.509 nan 8.370 nan 0.000 0.547 246 D N 1.527 121.826 120.400 -0.169 0.000 2.352 246 D HA -0.038 4.602 4.640 -0.001 0.000 0.236 246 D C 1.220 177.586 176.300 0.110 0.000 1.148 246 D CA 0.112 54.043 54.000 -0.115 0.000 0.844 246 D CB -0.027 40.736 40.800 -0.061 0.000 0.933 246 D HN 0.283 nan 8.370 nan 0.000 0.507 247 T N -4.535 110.047 114.554 0.047 0.000 3.014 247 T HA 0.331 4.681 4.350 -0.001 0.000 0.250 247 T C 1.052 175.910 174.700 0.263 0.000 1.060 247 T CA 0.060 62.248 62.100 0.146 0.000 1.040 247 T CB 0.388 69.291 68.868 0.059 0.000 0.971 247 T HN 0.124 nan 8.240 nan 0.000 0.497 248 G N -0.415 108.472 108.800 0.145 0.000 2.537 248 G HA2 0.595 4.555 3.960 -0.001 0.000 0.323 248 G HA3 0.595 4.555 3.960 -0.001 0.000 0.323 248 G C -1.688 173.387 174.900 0.291 0.000 1.207 248 G CA -1.043 44.254 45.100 0.329 0.000 0.976 248 G HN 0.301 nan 8.290 nan 0.000 0.487 249 Y N -0.434 120.100 120.300 0.390 0.000 2.320 249 Y HA 0.388 4.937 4.550 -0.001 0.000 0.334 249 Y C 0.280 176.262 175.900 0.136 0.000 1.055 249 Y CA -0.501 57.731 58.100 0.220 0.000 1.143 249 Y CB 1.950 40.453 38.460 0.070 0.000 1.193 249 Y HN 0.361 nan 8.280 nan 0.000 0.477 250 L N 5.765 127.041 121.223 0.088 0.000 2.281 250 L HA 0.413 4.752 4.340 -0.001 0.000 0.285 250 L C -1.080 175.658 176.870 -0.220 0.000 1.074 250 L CA -0.147 54.517 54.840 -0.294 0.000 0.817 250 L CB -0.088 41.789 42.059 -0.303 0.000 1.168 250 L HN 0.369 nan 8.230 nan 0.000 0.434 251 I N 5.724 126.008 120.570 -0.477 0.000 2.441 251 I HA 0.514 4.683 4.170 -0.001 0.000 0.295 251 I C -0.369 175.404 176.117 -0.572 0.000 0.994 251 I CA -0.514 60.444 61.300 -0.570 0.000 1.144 251 I CB 1.436 38.801 38.000 -1.059 0.000 1.314 251 I HN 0.797 nan 8.210 nan 0.000 0.445 252 N N 3.875 122.298 118.700 -0.462 0.000 2.708 252 N HA 0.338 5.077 4.740 -0.001 0.000 0.257 252 N C -1.455 173.867 175.510 -0.314 0.000 1.373 252 N CA -0.414 52.294 53.050 -0.569 0.000 0.843 252 N CB 1.741 39.498 38.487 -1.217 0.000 1.503 252 N HN 0.430 nan 8.380 nan 0.000 0.504 253 C N 0.125 119.268 119.300 -0.260 0.000 2.534 253 C HA 0.767 5.227 4.460 -0.001 0.000 0.385 253 C C 1.411 176.347 174.990 -0.089 0.000 1.264 253 C CA 0.101 59.006 59.018 -0.188 0.000 2.342 253 C CB 0.422 28.093 27.740 -0.115 0.000 2.564 253 C HN 0.771 nan 8.230 nan 0.000 0.603 254 G N 0.595 109.383 108.800 -0.021 0.000 2.552 254 G HA2 0.442 4.402 3.960 -0.001 0.000 0.318 254 G HA3 0.442 4.402 3.960 -0.001 0.000 0.318 254 G C 0.820 175.787 174.900 0.112 0.000 1.240 254 G CA 0.283 45.444 45.100 0.102 0.000 1.002 254 G HN 0.852 nan 8.290 nan 0.000 0.493 255 S N -1.482 114.337 115.700 0.198 0.000 2.474 255 S HA -0.153 4.316 4.470 -0.001 0.000 0.235 255 S C 1.838 176.488 174.600 0.082 0.000 0.997 255 S CA 0.921 59.229 58.200 0.180 0.000 0.949 255 S CB -0.431 62.926 63.200 0.262 0.000 0.766 255 S HN 0.552 nan 8.310 nan 0.000 0.517 256 Y N 1.570 121.740 120.300 -0.217 0.000 2.242 256 Y HA 0.011 4.561 4.550 -0.001 0.000 0.291 256 Y C 2.398 178.209 175.900 -0.148 0.000 1.137 256 Y CA 1.583 59.402 58.100 -0.468 0.000 1.181 256 Y CB -0.365 37.661 38.460 -0.724 0.000 0.989 256 Y HN 0.341 nan 8.280 nan 0.000 0.527 257 M N -0.108 119.474 119.600 -0.030 0.000 2.175 257 M HA -0.062 4.418 4.480 -0.001 0.000 0.264 257 M C 2.179 178.432 176.300 -0.079 0.000 1.063 257 M CA 1.939 57.193 55.300 -0.076 0.000 1.119 257 M CB -0.594 31.942 32.600 -0.107 0.000 1.377 257 M HN 0.210 nan 8.290 nan 0.000 0.415 258 A N -0.914 121.883 122.820 -0.037 0.000 1.898 258 A HA -0.223 4.097 4.320 -0.001 0.000 0.216 258 A C 2.300 179.828 177.584 -0.094 0.000 1.181 258 A CA 1.923 53.943 52.037 -0.028 0.000 0.620 258 A CB -1.395 17.622 19.000 0.028 0.000 0.819 258 A HN 0.775 nan 8.150 nan 0.000 0.442 259 H N 0.242 119.182 119.070 -0.216 0.000 2.290 259 H HA -0.107 4.448 4.556 -0.001 0.000 0.298 259 H C 1.858 176.979 175.328 -0.345 0.000 1.087 259 H CA 1.996 57.872 56.048 -0.287 0.000 1.291 259 H CB -0.247 29.275 29.762 -0.401 0.000 1.369 259 H HN 0.414 nan 8.280 nan 0.000 0.492 260 L N 0.680 121.533 121.223 -0.615 0.000 2.191 260 L HA -0.117 4.222 4.340 -0.001 0.000 0.212 260 L C 2.213 178.619 176.870 -0.773 0.000 1.103 260 L CA 1.718 56.208 54.840 -0.584 0.000 0.769 260 L CB -0.300 41.654 42.059 -0.176 0.000 0.908 260 L HN 0.449 nan 8.230 nan 0.000 0.438 261 T N -5.050 109.146 114.554 -0.597 0.000 3.129 261 T HA 0.124 4.473 4.350 -0.001 0.000 0.267 261 T C 0.778 175.254 174.700 -0.374 0.000 1.018 261 T CA -0.235 61.469 62.100 -0.660 0.000 0.903 261 T CB -0.150 68.497 68.868 -0.369 0.000 1.067 261 T HN 0.244 nan 8.240 nan 0.000 0.549 262 N N 2.436 120.939 118.700 -0.328 0.000 2.725 262 N HA -0.250 4.489 4.740 -0.001 0.000 0.251 262 N C 0.193 175.657 175.510 -0.077 0.000 1.031 262 N CA 1.027 53.967 53.050 -0.184 0.000 0.720 262 N CB -2.106 36.279 38.487 -0.170 0.000 0.930 262 N HN 0.634 nan 8.380 nan 0.000 0.543 263 N N -2.405 116.262 118.700 -0.055 0.000 2.800 263 N HA -0.292 4.448 4.740 -0.001 0.000 0.250 263 N C 0.526 176.079 175.510 0.072 0.000 1.078 263 N CA 1.310 54.367 53.050 0.012 0.000 0.804 263 N CB -1.631 36.864 38.487 0.013 0.000 1.135 263 N HN 0.652 nan 8.380 nan 0.000 0.565 264 Y N 0.038 120.298 120.300 -0.068 0.000 2.200 264 Y HA -0.014 4.535 4.550 -0.001 0.000 0.290 264 Y C 0.146 176.143 175.900 0.162 0.000 1.137 264 Y CA 1.562 59.650 58.100 -0.020 0.000 1.163 264 Y CB 0.074 38.455 38.460 -0.132 0.000 0.988 264 Y HN 0.142 nan 8.280 nan 0.000 0.518 265 Y N 2.731 123.055 120.300 0.039 0.000 2.434 265 Y HA 0.344 4.894 4.550 -0.001 0.000 0.341 265 Y C 0.017 175.899 175.900 -0.030 0.000 0.965 265 Y CA -1.793 56.292 58.100 -0.026 0.000 1.205 265 Y CB 0.173 38.673 38.460 0.068 0.000 1.121 265 Y HN -0.032 nan 8.280 nan 0.000 0.507 266 K N 1.727 122.184 120.400 0.095 0.000 2.202 266 K HA 0.600 4.919 4.320 -0.001 0.000 0.264 266 K C -0.033 176.587 176.600 0.034 0.000 1.010 266 K CA -0.618 55.699 56.287 0.048 0.000 0.940 266 K CB 0.894 33.407 32.500 0.022 0.000 0.983 266 K HN 0.667 nan 8.250 nan 0.000 0.475 267 A N 4.378 127.226 122.820 0.047 0.000 2.343 267 A HA 0.238 4.558 4.320 -0.001 0.000 0.305 267 A C -2.115 175.514 177.584 0.076 0.000 1.308 267 A CA -1.457 50.611 52.037 0.052 0.000 0.949 267 A CB -0.432 18.627 19.000 0.099 0.000 1.148 267 A HN 0.404 nan 8.150 nan 0.000 0.545 268 P HA 0.176 nan 4.420 nan 0.000 0.271 268 P C -0.388 177.092 177.300 0.299 0.000 1.216 268 P CA 0.175 63.348 63.100 0.122 0.000 0.771 268 P CB 0.753 32.494 31.700 0.068 0.000 0.864 269 I N 5.034 125.747 120.570 0.239 0.000 2.441 269 I HA 0.189 4.358 4.170 -0.001 0.000 0.287 269 I C 1.153 177.489 176.117 0.366 0.000 1.049 269 I CA -0.029 61.420 61.300 0.248 0.000 1.381 269 I CB 0.178 38.269 38.000 0.152 0.000 1.409 269 I HN 0.540 nan 8.210 nan 0.000 0.523 270 H N 6.122 125.308 119.070 0.193 0.000 2.990 270 H HA 0.769 5.324 4.556 -0.001 0.000 0.343 270 H C -1.351 174.132 175.328 0.257 0.000 1.270 270 H CA -1.264 54.930 56.048 0.244 0.000 1.118 270 H CB 1.716 31.623 29.762 0.242 0.000 1.861 270 H HN 0.673 nan 8.280 nan 0.000 0.544 271 R N -0.001 120.721 120.500 0.370 0.000 2.752 271 R HA 0.659 4.998 4.340 -0.001 0.000 0.271 271 R C -1.952 174.514 176.300 0.278 0.000 1.026 271 R CA -1.080 55.219 56.100 0.331 0.000 0.901 271 R CB 1.648 32.060 30.300 0.187 0.000 1.243 271 R HN 0.264 nan 8.270 nan 0.000 0.463 272 V N 1.975 122.051 119.914 0.270 0.000 2.378 272 V HA 0.329 4.448 4.120 -0.001 0.000 0.288 272 V C -0.123 176.027 176.094 0.094 0.000 1.016 272 V CA -0.935 61.462 62.300 0.161 0.000 0.840 272 V CB 1.450 33.383 31.823 0.183 0.000 0.994 272 V HN 0.610 nan 8.190 nan 0.000 0.431 273 K N 3.044 123.459 120.400 0.025 0.000 2.355 273 K HA 0.069 4.388 4.320 -0.001 0.000 0.270 273 K C -0.282 176.331 176.600 0.023 0.000 1.003 273 K CA -0.320 55.983 56.287 0.027 0.000 0.957 273 K CB 0.992 33.483 32.500 -0.015 0.000 0.939 273 K HN 0.702 nan 8.250 nan 0.000 0.482 274 W N 3.919 125.164 121.300 -0.091 0.000 2.381 274 W HA 0.204 4.864 4.660 -0.000 0.000 0.321 274 W C -1.132 175.292 176.519 -0.158 0.000 1.407 274 W CA -0.196 57.066 57.345 -0.139 0.000 1.274 274 W CB 0.376 29.739 29.460 -0.162 0.000 1.310 274 W HN 0.110 nan 8.180 nan 0.000 0.551 275 V N 7.389 126.804 119.914 -0.831 0.000 2.577 275 V HA 0.124 4.243 4.120 -0.001 0.000 0.303 275 V C -0.225 175.294 176.094 -0.959 0.000 1.042 275 V CA -1.188 60.552 62.300 -0.932 0.000 0.872 275 V CB 1.686 33.241 31.823 -0.446 0.000 0.998 275 V HN 0.498 nan 8.190 nan 0.000 0.423 276 N N 3.603 121.692 118.700 -1.018 0.000 2.807 276 N HA 0.603 5.342 4.740 -0.001 0.000 0.259 276 N C -0.452 175.071 175.510 0.022 0.000 1.149 276 N CA 0.279 53.086 53.050 -0.405 0.000 1.042 276 N CB 0.599 38.945 38.487 -0.236 0.000 1.367 276 N HN 0.987 nan 8.380 nan 0.000 0.516 277 A N 1.558 124.420 122.820 0.071 0.000 2.594 277 A HA 0.368 4.688 4.320 -0.001 0.000 0.296 277 A C -0.883 176.786 177.584 0.141 0.000 1.061 277 A CA -0.789 51.314 52.037 0.110 0.000 0.689 277 A CB 0.879 19.861 19.000 -0.030 0.000 1.280 277 A HN 0.387 nan 8.150 nan 0.000 0.406 278 E N 1.250 121.536 120.200 0.144 0.000 2.299 278 E HA 0.472 4.821 4.350 -0.001 0.000 0.272 278 E C 0.250 176.912 176.600 0.102 0.000 1.043 278 E CA 0.458 56.941 56.400 0.138 0.000 0.895 278 E CB 0.188 29.954 29.700 0.111 0.000 1.011 278 E HN 0.670 nan 8.360 nan 0.000 0.432 279 R N 2.369 122.952 120.500 0.137 0.000 2.728 279 R HA 0.407 4.747 4.340 -0.001 0.000 0.274 279 R C -1.210 175.203 176.300 0.189 0.000 1.030 279 R CA -0.942 55.235 56.100 0.128 0.000 0.876 279 R CB 1.007 31.349 30.300 0.070 0.000 1.259 279 R HN 0.454 nan 8.270 nan 0.000 0.468 280 Q N 0.648 120.555 119.800 0.178 0.000 2.372 280 Q HA 0.480 4.819 4.340 -0.001 0.000 0.273 280 Q C -1.488 174.630 176.000 0.197 0.000 1.078 280 Q CA -1.061 54.878 55.803 0.226 0.000 0.806 280 Q CB 2.738 31.631 28.738 0.258 0.000 1.332 280 Q HN 0.571 nan 8.270 nan 0.000 0.435 281 S N 2.571 118.407 115.700 0.228 0.000 2.733 281 S HA 0.541 5.011 4.470 -0.001 0.000 0.294 281 S C -1.258 173.441 174.600 0.165 0.000 1.149 281 S CA -0.542 57.764 58.200 0.176 0.000 1.034 281 S CB 0.394 63.737 63.200 0.238 0.000 1.015 281 S HN 0.559 nan 8.310 nan 0.000 0.486 282 L N 6.440 127.761 121.223 0.164 0.000 2.556 282 L HA 0.434 4.774 4.340 -0.001 0.000 0.243 282 L C -2.418 174.534 176.870 0.137 0.000 1.331 282 L CA -1.739 53.206 54.840 0.176 0.000 0.927 282 L CB 1.192 43.389 42.059 0.231 0.000 1.219 282 L HN 0.411 nan 8.230 nan 0.000 0.490 283 P HA 0.114 nan 4.420 nan 0.000 0.278 283 P C -1.003 176.168 177.300 -0.214 0.000 1.238 283 P CA -0.148 62.813 63.100 -0.232 0.000 0.794 283 P CB 1.193 32.514 31.700 -0.631 0.000 0.955 284 F N 3.362 123.084 119.950 -0.381 0.000 2.402 284 F HA 0.456 4.983 4.527 0.000 0.000 0.355 284 F C -1.056 174.485 175.800 -0.433 0.000 1.123 284 F CA -1.411 56.374 58.000 -0.359 0.000 1.021 284 F CB 0.442 39.280 39.000 -0.271 0.000 1.160 284 F HN 0.056 nan 8.300 nan 0.000 0.451 285 F N 6.133 125.804 119.950 -0.464 0.000 2.390 285 F HA 0.340 4.867 4.527 -0.000 0.000 0.361 285 F C 0.013 175.430 175.800 -0.638 0.000 1.124 285 F CA -0.802 56.965 58.000 -0.388 0.000 1.149 285 F CB 0.754 39.636 39.000 -0.197 0.000 1.160 285 F HN 0.053 nan 8.300 nan 0.000 0.501 286 V N 5.262 124.938 119.914 -0.395 0.000 2.370 286 V HA 0.138 4.257 4.120 -0.001 0.000 0.257 286 V C -0.036 175.873 176.094 -0.308 0.000 1.064 286 V CA -0.272 61.730 62.300 -0.498 0.000 0.975 286 V CB -0.428 31.055 31.823 -0.568 0.000 1.067 286 V HN 0.611 nan 8.190 nan 0.000 0.485 287 N N 4.500 123.051 118.700 -0.249 0.000 2.335 287 N HA 0.637 5.376 4.740 -0.001 0.000 0.304 287 N C -0.274 174.962 175.510 -0.458 0.000 1.135 287 N CA -0.642 52.162 53.050 -0.410 0.000 0.817 287 N CB 2.478 40.919 38.487 -0.076 0.000 1.294 287 N HN 0.351 nan 8.380 nan 0.000 0.497 288 L N -0.166 120.396 121.223 -1.101 0.000 2.744 288 L HA 0.555 4.894 4.340 -0.001 0.000 0.218 288 L C 1.552 178.328 176.870 -0.156 0.000 1.190 288 L CA -0.873 53.713 54.840 -0.423 0.000 0.869 288 L CB 0.049 41.858 42.059 -0.416 0.000 1.652 288 L HN 0.457 nan 8.230 nan 0.000 0.519 289 G N -2.010 106.840 108.800 0.083 0.000 2.528 289 G HA2 0.116 4.076 3.960 -0.001 0.000 0.289 289 G HA3 0.116 4.076 3.960 -0.001 0.000 0.289 289 G C -0.025 175.049 174.900 0.290 0.000 1.192 289 G CA -0.193 45.051 45.100 0.240 0.000 0.921 289 G HN 0.574 nan 8.290 nan 0.000 0.512 290 Y N 0.295 120.750 120.300 0.259 0.000 2.207 290 Y HA -0.188 4.361 4.550 -0.001 0.000 0.287 290 Y C 2.297 178.320 175.900 0.204 0.000 1.156 290 Y CA 2.493 60.750 58.100 0.261 0.000 1.182 290 Y CB 0.348 39.016 38.460 0.347 0.000 0.979 290 Y HN 0.535 nan 8.280 nan 0.000 0.521 291 D N -1.459 119.102 120.400 0.267 0.000 2.340 291 D HA 0.055 4.694 4.640 -0.001 0.000 0.217 291 D C 0.174 176.538 176.300 0.107 0.000 1.081 291 D CA 0.112 54.199 54.000 0.144 0.000 0.842 291 D CB -0.602 40.312 40.800 0.190 0.000 0.934 291 D HN 0.057 nan 8.370 nan 0.000 0.511 292 S N 0.039 115.808 115.700 0.115 0.000 2.544 292 S HA 0.270 4.739 4.470 -0.001 0.000 0.290 292 S C 0.443 175.062 174.600 0.031 0.000 1.276 292 S CA -0.443 57.772 58.200 0.026 0.000 1.075 292 S CB 1.248 64.442 63.200 -0.010 0.000 0.849 292 S HN 0.263 nan 8.310 nan 0.000 0.494 293 V N 2.955 122.854 119.914 -0.025 0.000 2.464 293 V HA 0.325 4.445 4.120 -0.001 0.000 0.255 293 V C -0.089 176.010 176.094 0.009 0.000 0.946 293 V CA -0.576 61.758 62.300 0.057 0.000 0.988 293 V CB -0.599 31.259 31.823 0.058 0.000 1.210 293 V HN 0.758 nan 8.190 nan 0.000 0.523 294 I N 1.407 121.964 120.570 -0.020 0.000 2.775 294 I HA 0.018 4.188 4.170 -0.001 0.000 0.290 294 I C 0.700 176.869 176.117 0.086 0.000 1.203 294 I CA 0.561 61.847 61.300 -0.023 0.000 1.433 294 I CB 0.222 38.235 38.000 0.022 0.000 1.354 294 I HN 0.438 nan 8.210 nan 0.000 0.579 295 D N 8.331 128.790 120.400 0.097 0.000 2.401 295 D HA 0.141 4.781 4.640 -0.001 0.000 0.254 295 D C -2.252 174.150 176.300 0.170 0.000 1.192 295 D CA -0.703 53.367 54.000 0.117 0.000 0.885 295 D CB 0.531 41.400 40.800 0.114 0.000 1.147 295 D HN 0.180 nan 8.370 nan 0.000 0.478 296 P HA 0.121 nan 4.420 nan 0.000 0.266 296 P C -0.811 176.506 177.300 0.029 0.000 1.195 296 P CA 0.033 63.042 63.100 -0.152 0.000 0.768 296 P CB 0.368 31.849 31.700 -0.365 0.000 0.838 297 F N -0.702 119.185 119.950 -0.106 0.000 2.790 297 F HA 0.801 5.327 4.527 -0.001 0.000 0.337 297 F C -0.948 174.771 175.800 -0.135 0.000 1.163 297 F CA -1.225 56.713 58.000 -0.103 0.000 0.997 297 F CB 1.097 40.038 39.000 -0.098 0.000 1.437 297 F HN 0.051 nan 8.300 nan 0.000 0.512 298 D N 0.236 120.631 120.400 -0.008 0.000 2.375 298 D HA 0.393 5.032 4.640 -0.001 0.000 0.241 298 D C -2.538 173.693 176.300 -0.116 0.000 1.361 298 D CA -2.023 51.894 54.000 -0.138 0.000 0.995 298 D CB 2.042 42.778 40.800 -0.107 0.000 1.312 298 D HN 0.187 nan 8.370 nan 0.000 0.576 299 P HA 0.151 nan 4.420 nan 0.000 0.245 299 P C 0.814 177.852 177.300 -0.437 0.000 1.212 299 P CA 0.301 63.179 63.100 -0.368 0.000 0.774 299 P CB 0.326 31.659 31.700 -0.613 0.000 0.999 300 R N -0.671 119.628 120.500 -0.334 0.000 2.200 300 R HA 0.079 4.419 4.340 -0.001 0.000 0.208 300 R C 0.624 176.865 176.300 -0.099 0.000 1.033 300 R CA 0.604 56.601 56.100 -0.171 0.000 1.000 300 R CB -0.112 30.156 30.300 -0.053 0.000 0.906 300 R HN 0.193 nan 8.270 nan 0.000 0.462 301 E N 0.615 120.757 120.200 -0.097 0.000 2.175 301 E HA 0.137 4.487 4.350 -0.001 0.000 0.278 301 E C -1.844 174.719 176.600 -0.060 0.000 0.969 301 E CA -2.338 54.026 56.400 -0.060 0.000 0.796 301 E CB 1.285 30.957 29.700 -0.048 0.000 1.104 301 E HN -0.167 nan 8.360 nan 0.000 0.395 302 P HA -0.219 nan 4.420 nan 0.000 0.216 302 P C 0.814 178.087 177.300 -0.045 0.000 1.167 302 P CA 1.581 64.655 63.100 -0.043 0.000 0.914 302 P CB 0.146 31.827 31.700 -0.031 0.000 0.793 303 N N -1.005 117.674 118.700 -0.036 0.000 2.571 303 N HA 0.005 4.744 4.740 -0.001 0.000 0.189 303 N C 1.203 176.693 175.510 -0.033 0.000 1.154 303 N CA 1.118 54.149 53.050 -0.032 0.000 0.907 303 N CB -1.393 37.081 38.487 -0.022 0.000 0.977 303 N HN 0.260 nan 8.380 nan 0.000 0.449 304 G N -0.499 108.278 108.800 -0.038 0.000 2.180 304 G HA2 -0.375 3.584 3.960 -0.001 0.000 0.263 304 G HA3 -0.375 3.584 3.960 -0.001 0.000 0.263 304 G C -0.207 174.707 174.900 0.022 0.000 0.989 304 G CA 0.688 45.776 45.100 -0.020 0.000 0.692 304 G HN 0.550 nan 8.290 nan 0.000 0.526 305 K N 0.167 120.568 120.400 0.002 0.000 2.118 305 K HA 0.587 4.907 4.320 -0.001 0.000 0.267 305 K C -0.011 176.584 176.600 -0.008 0.000 0.991 305 K CA -0.080 56.213 56.287 0.009 0.000 0.916 305 K CB 1.526 34.025 32.500 -0.001 0.000 1.041 305 K HN 0.120 nan 8.250 nan 0.000 0.455 306 S N 1.009 116.704 115.700 -0.010 0.000 2.521 306 S HA 0.136 4.606 4.470 -0.001 0.000 0.295 306 S C 0.058 174.639 174.600 -0.032 0.000 1.098 306 S CA -0.744 57.430 58.200 -0.044 0.000 0.999 306 S CB 1.233 64.376 63.200 -0.095 0.000 1.034 306 S HN 0.556 nan 8.310 nan 0.000 0.483 307 D N 2.311 122.692 120.400 -0.032 0.000 2.182 307 D HA -0.028 4.612 4.640 -0.001 0.000 0.201 307 D C 0.628 176.919 176.300 -0.014 0.000 0.986 307 D CA 1.146 55.135 54.000 -0.018 0.000 0.847 307 D CB 0.004 40.796 40.800 -0.013 0.000 0.942 307 D HN 0.495 nan 8.370 nan 0.000 0.467 308 R N 1.053 121.532 120.500 -0.036 0.000 2.623 308 R HA 0.139 4.479 4.340 -0.001 0.000 0.271 308 R C 0.329 176.639 176.300 0.018 0.000 1.043 308 R CA -0.082 56.009 56.100 -0.015 0.000 1.083 308 R CB 0.427 30.673 30.300 -0.090 0.000 0.974 308 R HN -0.036 nan 8.270 nan 0.000 0.436 309 E N 2.886 123.133 120.200 0.080 0.000 2.301 309 E HA 0.188 4.538 4.350 -0.001 0.000 0.275 309 E C -2.274 174.414 176.600 0.146 0.000 1.030 309 E CA -2.070 54.379 56.400 0.083 0.000 0.852 309 E CB 0.712 30.450 29.700 0.063 0.000 1.060 309 E HN 0.217 nan 8.360 nan 0.000 0.401 310 P HA 0.006 nan 4.420 nan 0.000 0.266 310 P C -1.161 176.224 177.300 0.142 0.000 1.193 310 P CA 0.051 63.235 63.100 0.140 0.000 0.770 310 P CB 0.369 32.122 31.700 0.089 0.000 0.836 311 L N 2.082 123.408 121.223 0.172 0.000 2.476 311 L HA 0.408 4.748 4.340 -0.001 0.000 0.269 311 L C -0.361 176.595 176.870 0.143 0.000 0.965 311 L CA -0.408 54.469 54.840 0.062 0.000 0.845 311 L CB 1.519 43.466 42.059 -0.187 0.000 1.259 311 L HN 0.387 nan 8.230 nan 0.000 0.403 312 S N 3.008 118.743 115.700 0.057 0.000 2.562 312 S HA 0.078 4.547 4.470 -0.001 0.000 0.281 312 S C 1.025 175.619 174.600 -0.010 0.000 1.333 312 S CA -0.063 58.153 58.200 0.026 0.000 1.052 312 S CB 0.308 63.463 63.200 -0.075 0.000 0.884 312 S HN 0.682 nan 8.310 nan 0.000 0.506 313 Y N 3.351 123.577 120.300 -0.123 0.000 2.207 313 Y HA -0.030 4.520 4.550 -0.000 0.000 0.287 313 Y C 2.347 178.171 175.900 -0.128 0.000 1.156 313 Y CA 2.088 60.041 58.100 -0.244 0.000 1.182 313 Y CB -0.901 37.375 38.460 -0.306 0.000 0.979 313 Y HN 0.906 nan 8.280 nan 0.000 0.521 314 G N -0.532 108.165 108.800 -0.172 0.000 2.418 314 G HA2 -0.263 3.697 3.960 -0.001 0.000 0.217 314 G HA3 -0.263 3.697 3.960 -0.001 0.000 0.217 314 G C 1.338 176.074 174.900 -0.274 0.000 1.158 314 G CA 1.191 46.047 45.100 -0.407 0.000 0.771 314 G HN 0.340 nan 8.290 nan 0.000 0.545 315 D N -0.466 119.773 120.400 -0.270 0.000 2.117 315 D HA -0.128 4.511 4.640 -0.001 0.000 0.197 315 D C 1.953 178.192 176.300 -0.102 0.000 0.987 315 D CA 0.902 54.823 54.000 -0.131 0.000 0.829 315 D CB -0.428 40.318 40.800 -0.091 0.000 0.961 315 D HN 0.423 nan 8.370 nan 0.000 0.460 316 Y N 1.169 121.320 120.300 -0.248 0.000 2.165 316 Y HA -0.187 4.363 4.550 -0.001 0.000 0.286 316 Y C 2.052 177.787 175.900 -0.275 0.000 1.155 316 Y CA 1.098 59.032 58.100 -0.276 0.000 1.164 316 Y CB -0.316 37.909 38.460 -0.390 0.000 0.978 316 Y HN -0.048 nan 8.280 nan 0.000 0.513 317 L N 0.478 121.459 121.223 -0.403 0.000 2.131 317 L HA -0.065 4.275 4.340 -0.001 0.000 0.206 317 L C 2.464 179.180 176.870 -0.258 0.000 1.087 317 L CA 1.797 56.406 54.840 -0.385 0.000 0.767 317 L CB -0.938 41.083 42.059 -0.065 0.000 0.917 317 L HN 0.402 nan 8.230 nan 0.000 0.441 318 Q N -0.780 118.933 119.800 -0.145 0.000 2.020 318 Q HA -0.173 4.167 4.340 -0.001 0.000 0.198 318 Q C 1.855 177.781 176.000 -0.124 0.000 0.974 318 Q CA 1.523 57.278 55.803 -0.080 0.000 0.829 318 Q CB 0.022 28.763 28.738 0.006 0.000 0.894 318 Q HN 0.552 nan 8.270 nan 0.000 0.433 319 N N -0.003 118.608 118.700 -0.148 0.000 2.137 319 N HA -0.152 4.588 4.740 -0.001 0.000 0.190 319 N C 1.652 177.038 175.510 -0.207 0.000 1.017 319 N CA 1.472 54.433 53.050 -0.149 0.000 0.859 319 N CB -0.615 37.794 38.487 -0.131 0.000 1.002 319 N HN 0.376 nan 8.380 nan 0.000 0.428 320 G N 1.155 109.748 108.800 -0.345 0.000 2.394 320 G HA2 -0.081 3.879 3.960 -0.001 0.000 0.215 320 G HA3 -0.081 3.879 3.960 -0.001 0.000 0.215 320 G C 1.723 176.465 174.900 -0.263 0.000 1.165 320 G CA 0.163 45.026 45.100 -0.395 0.000 0.784 320 G HN 0.196 nan 8.290 nan 0.000 0.535 321 L N 0.422 121.506 121.223 -0.232 0.000 2.056 321 L HA -0.054 4.285 4.340 -0.001 0.000 0.207 321 L C 2.984 179.788 176.870 -0.110 0.000 1.078 321 L CA 0.456 55.200 54.840 -0.160 0.000 0.749 321 L CB -0.503 41.481 42.059 -0.126 0.000 0.901 321 L HN 0.077 nan 8.230 nan 0.000 0.433 322 V N -1.089 118.764 119.914 -0.101 0.000 2.407 322 V HA -0.251 3.868 4.120 -0.001 0.000 0.248 322 V C 2.575 178.618 176.094 -0.084 0.000 1.055 322 V CA 1.877 64.130 62.300 -0.079 0.000 1.049 322 V CB -0.483 31.301 31.823 -0.066 0.000 0.662 322 V HN 0.345 nan 8.190 nan 0.000 0.455 323 S N -0.150 115.489 115.700 -0.101 0.000 2.368 323 S HA -0.126 4.343 4.470 -0.001 0.000 0.225 323 S C 1.878 176.417 174.600 -0.103 0.000 1.030 323 S CA 1.589 59.730 58.200 -0.097 0.000 0.999 323 S CB -0.330 62.809 63.200 -0.102 0.000 0.844 323 S HN 0.503 nan 8.310 nan 0.000 0.459 324 L N 0.900 122.059 121.223 -0.105 0.000 2.217 324 L HA 0.075 4.415 4.340 -0.001 0.000 0.211 324 L C 1.817 178.641 176.870 -0.075 0.000 1.107 324 L CA 0.991 55.773 54.840 -0.097 0.000 0.783 324 L CB -0.186 41.823 42.059 -0.083 0.000 0.919 324 L HN 0.274 nan 8.230 nan 0.000 0.442 325 I N -0.186 120.349 120.570 -0.057 0.000 2.315 325 I HA -0.251 3.918 4.170 -0.001 0.000 0.248 325 I C 1.866 177.944 176.117 -0.065 0.000 1.117 325 I CA 0.834 62.112 61.300 -0.037 0.000 1.404 325 I CB -0.350 37.635 38.000 -0.026 0.000 1.071 325 I HN 0.347 nan 8.210 nan 0.000 0.419 326 N N 0.433 119.085 118.700 -0.080 0.000 2.250 326 N HA -0.120 4.619 4.740 -0.001 0.000 0.181 326 N C 1.829 177.271 175.510 -0.112 0.000 1.017 326 N CA 0.787 53.787 53.050 -0.084 0.000 0.866 326 N CB -0.234 38.209 38.487 -0.072 0.000 0.985 326 N HN 0.156 nan 8.380 nan 0.000 0.429 327 K N 1.379 121.690 120.400 -0.148 0.000 1.985 327 K HA 0.027 4.346 4.320 -0.001 0.000 0.210 327 K C 0.574 177.009 176.600 -0.275 0.000 1.047 327 K CA 1.235 57.391 56.287 -0.219 0.000 0.932 327 K CB -0.212 32.117 32.500 -0.286 0.000 0.716 327 K HN 0.082 nan 8.250 nan 0.000 0.439 328 N N -0.612 117.905 118.700 -0.304 0.000 2.204 328 N HA 0.172 4.912 4.740 -0.001 0.000 0.219 328 N C -0.552 174.791 175.510 -0.279 0.000 1.151 328 N CA 0.661 53.445 53.050 -0.443 0.000 0.867 328 N CB 1.136 39.154 38.487 -0.782 0.000 1.043 328 N HN 0.366 nan 8.380 nan 0.000 0.516 329 G N 0.866 109.586 108.800 -0.134 0.000 2.755 329 G HA2 -0.241 3.719 3.960 -0.001 0.000 0.686 329 G HA3 -0.241 3.719 3.960 -0.001 0.000 0.686 329 G C -0.534 174.394 174.900 0.046 0.000 1.427 329 G CA -0.791 44.285 45.100 -0.040 0.000 0.873 329 G HN 0.265 nan 8.290 nan 0.000 0.580 330 Q N 0.359 120.185 119.800 0.044 0.000 2.255 330 Q HA 0.494 4.833 4.340 -0.001 0.000 0.280 330 Q C 1.313 177.431 176.000 0.198 0.000 1.068 330 Q CA 0.972 56.826 55.803 0.085 0.000 0.911 330 Q CB 0.255 28.980 28.738 -0.022 0.000 1.157 330 Q HN 1.271 nan 8.270 nan 0.000 0.380 331 T N 0.000 114.723 114.554 0.281 0.000 3.816 331 T HA 0.000 4.350 4.350 -0.001 0.000 0.228 331 T CA 0.000 62.263 62.100 0.272 0.000 1.349 331 T CB 0.000 68.939 68.868 0.119 0.000 0.612 331 T HN 0.000 nan 8.240 nan 0.000 0.658