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 1zor_1_B DATA FIRST_RESID 4 DATA SEQUENCE VKVKNPIVEL DGDEMARVMW KMIKEKLILP YLDIQLVYFD LGIKKRDETD DATA SEQUENCE DQITIEAAKA IKKYGVGVKC ATITPDAERV KEYNLKKAWK SPNATIRAYL DATA SEQUENCE DGTVFRKPIM VKNVPPLVKR WKKPIIIGRH AYGDIYNAVE AKVEGPAEVE DATA SEQUENCE LVVRNKENKT LLVHKFEGNG VVMAMHNLEK SIRSFAQSCI NYAISEKVDI DATA SEQUENCE WFATKDTISK VYHAYFKDIF QEEVDKRKEE LEKAGVNYRY MLIDDAAAQI DATA SEQUENCE LRSEGGMLWA CMNYEGDIMS DMIASGFGSL GLMTSVLVSP DGVYEFEAAH DATA SEQUENCE GTVRRHYYRY LKGEKTSTNP TASIFAWTGA IRKRGELDGT PEVCEFADKL DATA SEQUENCE EKAVINTIES GVITKDLQPF TEPPIDKYVT LEEFIDEVKK NLEKLL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 V HA 0.000 nan 4.120 nan 0.000 0.244 4 V C 0.000 176.048 176.094 -0.077 0.000 1.182 4 V CA 0.000 62.248 62.300 -0.086 0.000 1.235 4 V CB 0.000 31.734 31.823 -0.148 0.000 1.184 5 K N 2.860 123.232 120.400 -0.047 0.000 2.015 5 K HA 0.495 4.816 4.320 0.001 0.000 0.215 5 K C 0.139 176.723 176.600 -0.026 0.000 1.027 5 K CA 0.863 57.130 56.287 -0.034 0.000 0.960 5 K CB 0.094 32.582 32.500 -0.021 0.000 0.798 5 K HN 0.990 nan 8.250 nan 0.000 0.447 6 V N 2.786 122.692 119.914 -0.013 0.000 3.316 6 V HA -0.139 3.981 4.120 0.001 0.000 0.442 6 V C 0.892 176.990 176.094 0.007 0.000 0.680 6 V CA 0.640 62.940 62.300 -0.000 0.000 1.944 6 V CB -1.264 30.561 31.823 0.003 0.000 2.411 6 V HN 0.683 nan 8.190 nan 0.000 0.490 7 K N 2.594 123.001 120.400 0.012 0.000 2.020 7 K HA -0.144 4.177 4.320 0.001 0.000 0.212 7 K C 0.918 177.538 176.600 0.033 0.000 1.050 7 K CA 2.167 58.466 56.287 0.019 0.000 0.929 7 K CB 0.138 32.650 32.500 0.020 0.000 0.714 7 K HN 0.800 nan 8.250 nan 0.000 0.443 8 N N 0.895 119.622 118.700 0.045 0.000 2.466 8 N HA 0.278 5.018 4.740 0.001 0.000 0.294 8 N C -2.681 172.863 175.510 0.056 0.000 1.129 8 N CA -1.969 51.124 53.050 0.073 0.000 0.931 8 N CB 1.102 39.650 38.487 0.102 0.000 1.193 8 N HN 0.056 nan 8.380 nan 0.000 0.500 9 P HA 0.238 nan 4.420 nan 0.000 0.272 9 P C -0.387 176.901 177.300 -0.021 0.000 1.223 9 P CA 0.030 63.105 63.100 -0.042 0.000 0.784 9 P CB 0.930 32.501 31.700 -0.214 0.000 0.923 10 I N 0.889 121.443 120.570 -0.027 0.000 2.474 10 I HA 0.239 4.409 4.170 0.001 0.000 0.294 10 I C 0.061 176.173 176.117 -0.010 0.000 1.005 10 I CA -1.351 59.950 61.300 0.003 0.000 1.113 10 I CB 2.077 40.076 38.000 -0.002 0.000 1.289 10 I HN -0.010 nan 8.210 nan 0.000 0.436 11 V N 5.054 124.989 119.914 0.036 0.000 2.455 11 V HA 0.166 4.287 4.120 0.001 0.000 0.273 11 V C 0.254 176.407 176.094 0.098 0.000 1.045 11 V CA -0.298 62.057 62.300 0.092 0.000 0.976 11 V CB 0.895 32.794 31.823 0.126 0.000 0.993 11 V HN 0.720 nan 8.190 nan 0.000 0.475 12 E N 4.523 124.826 120.200 0.171 0.000 2.158 12 E HA 0.483 4.833 4.350 0.001 0.000 0.271 12 E C -1.786 174.937 176.600 0.204 0.000 0.911 12 E CA -0.873 55.660 56.400 0.222 0.000 0.767 12 E CB 1.645 31.569 29.700 0.374 0.000 1.120 12 E HN 0.471 nan 8.360 nan 0.000 0.405 13 L N 4.815 126.119 121.223 0.135 0.000 2.318 13 L HA 0.268 4.609 4.340 0.001 0.000 0.277 13 L C -0.038 176.651 176.870 -0.303 0.000 1.008 13 L CA -0.477 54.310 54.840 -0.087 0.000 0.846 13 L CB 1.149 43.126 42.059 -0.137 0.000 1.220 13 L HN 0.526 nan 8.230 nan 0.000 0.423 14 D N 1.270 121.507 120.400 -0.272 0.000 2.357 14 D HA 0.502 5.142 4.640 0.001 0.000 0.242 14 D C 0.325 176.378 176.300 -0.411 0.000 1.153 14 D CA 0.438 54.223 54.000 -0.359 0.000 0.918 14 D CB 1.787 42.605 40.800 0.030 0.000 1.181 14 D HN 0.601 nan 8.370 nan 0.000 0.435 15 G N 1.006 109.546 108.800 -0.433 0.000 3.291 15 G HA2 0.338 4.298 3.960 0.001 0.000 0.173 15 G HA3 0.338 4.298 3.960 0.001 0.000 0.173 15 G C -1.007 173.756 174.900 -0.228 0.000 1.099 15 G CA -0.325 44.576 45.100 -0.331 0.000 0.794 15 G HN 0.457 nan 8.290 nan 0.000 0.651 16 D N -0.131 120.134 120.400 -0.225 0.000 2.527 16 D HA 0.458 5.098 4.640 0.001 0.000 0.233 16 D C 0.068 176.181 176.300 -0.310 0.000 1.063 16 D CA -0.176 53.675 54.000 -0.247 0.000 0.880 16 D CB 2.557 43.207 40.800 -0.251 0.000 1.457 16 D HN 0.574 nan 8.370 nan 0.000 0.475 17 E N -0.477 119.395 120.200 -0.547 0.000 3.374 17 E HA -0.338 4.013 4.350 0.001 0.000 0.319 17 E C 0.889 177.157 176.600 -0.554 0.000 1.492 17 E CA 0.905 56.655 56.400 -1.083 0.000 1.899 17 E CB -0.691 28.573 29.700 -0.727 0.000 1.894 17 E HN 0.363 nan 8.360 nan 0.000 0.484 18 M N 0.675 120.139 119.600 -0.226 0.000 2.213 18 M HA -0.044 4.436 4.480 0.001 0.000 0.263 18 M C 1.896 178.173 176.300 -0.039 0.000 1.062 18 M CA 2.420 57.701 55.300 -0.032 0.000 1.105 18 M CB -0.365 32.255 32.600 0.034 0.000 1.385 18 M HN 0.479 nan 8.290 nan 0.000 0.417 19 A N -0.194 122.604 122.820 -0.038 0.000 1.883 19 A HA -0.232 4.088 4.320 0.001 0.000 0.217 19 A C 2.343 180.000 177.584 0.121 0.000 1.186 19 A CA 2.059 54.144 52.037 0.079 0.000 0.624 19 A CB -0.808 18.235 19.000 0.073 0.000 0.822 19 A HN 0.560 nan 8.150 nan 0.000 0.444 20 R N -0.434 120.070 120.500 0.007 0.000 2.096 20 R HA -0.101 4.239 4.340 0.001 0.000 0.235 20 R C 1.925 178.324 176.300 0.165 0.000 1.127 20 R CA 1.685 57.825 56.100 0.066 0.000 0.968 20 R CB -0.367 29.913 30.300 -0.033 0.000 0.861 20 R HN 0.348 nan 8.270 nan 0.000 0.440 21 V N 1.073 121.022 119.914 0.059 0.000 2.358 21 V HA -0.268 3.852 4.120 0.001 0.000 0.246 21 V C 2.388 178.531 176.094 0.082 0.000 1.047 21 V CA 1.861 64.167 62.300 0.009 0.000 1.035 21 V CB -0.319 31.340 31.823 -0.273 0.000 0.658 21 V HN 0.382 nan 8.190 nan 0.000 0.452 22 M N -1.753 117.922 119.600 0.125 0.000 2.175 22 M HA -0.173 4.308 4.480 0.001 0.000 0.264 22 M C 2.179 178.622 176.300 0.239 0.000 1.063 22 M CA 1.811 57.212 55.300 0.167 0.000 1.119 22 M CB -0.460 32.252 32.600 0.187 0.000 1.377 22 M HN 0.527 nan 8.290 nan 0.000 0.415 23 W N 2.231 123.602 121.300 0.117 0.000 2.315 23 W HA -0.292 4.368 4.660 0.001 0.000 0.323 23 W C 2.388 178.967 176.519 0.101 0.000 1.233 23 W CA 1.921 59.373 57.345 0.178 0.000 1.267 23 W CB -0.451 29.141 29.460 0.219 0.000 1.160 23 W HN 0.225 nan 8.180 nan 0.000 0.474 24 K N -0.082 120.497 120.400 0.299 0.000 2.009 24 K HA -0.249 4.071 4.320 0.001 0.000 0.210 24 K C 2.292 178.900 176.600 0.014 0.000 1.049 24 K CA 2.048 58.419 56.287 0.139 0.000 0.929 24 K CB -0.639 31.959 32.500 0.163 0.000 0.714 24 K HN 0.123 nan 8.250 nan 0.000 0.440 25 M N 0.384 120.010 119.600 0.043 0.000 2.089 25 M HA -0.252 4.228 4.480 0.001 0.000 0.257 25 M C 2.263 178.528 176.300 -0.059 0.000 1.071 25 M CA 1.745 57.053 55.300 0.014 0.000 1.096 25 M CB -0.422 32.210 32.600 0.054 0.000 1.330 25 M HN 0.211 nan 8.290 nan 0.000 0.403 26 I N -0.141 120.356 120.570 -0.122 0.000 2.252 26 I HA -0.298 3.872 4.170 0.001 0.000 0.245 26 I C 2.366 178.224 176.117 -0.431 0.000 1.102 26 I CA 1.323 62.471 61.300 -0.253 0.000 1.385 26 I CB -0.247 37.563 38.000 -0.315 0.000 1.064 26 I HN 0.254 nan 8.210 nan 0.000 0.414 27 K N 0.775 120.836 120.400 -0.564 0.000 1.991 27 K HA -0.242 4.079 4.320 0.001 0.000 0.212 27 K C 1.844 178.262 176.600 -0.305 0.000 1.049 27 K CA 1.961 57.891 56.287 -0.596 0.000 0.932 27 K CB -0.414 31.795 32.500 -0.486 0.000 0.717 27 K HN 0.487 nan 8.250 nan 0.000 0.441 28 E N 0.687 120.773 120.200 -0.191 0.000 2.482 28 E HA -0.093 4.258 4.350 0.001 0.000 0.196 28 E C 1.318 177.861 176.600 -0.095 0.000 1.047 28 E CA 0.733 57.059 56.400 -0.123 0.000 0.869 28 E CB 0.279 29.933 29.700 -0.075 0.000 0.836 28 E HN 0.101 nan 8.360 nan 0.000 0.520 29 K N 0.081 120.433 120.400 -0.079 0.000 2.424 29 K HA 0.245 4.565 4.320 0.001 0.000 0.198 29 K C 1.757 178.401 176.600 0.073 0.000 1.190 29 K CA 0.219 56.495 56.287 -0.017 0.000 0.935 29 K CB 0.754 33.255 32.500 0.001 0.000 1.087 29 K HN 0.191 nan 8.250 nan 0.000 0.524 30 L N -0.031 121.216 121.223 0.040 0.000 2.803 30 L HA 0.212 4.552 4.340 0.001 0.000 0.246 30 L C 1.583 178.599 176.870 0.243 0.000 1.100 30 L CA 0.027 54.956 54.840 0.147 0.000 0.919 30 L CB 0.266 42.316 42.059 -0.015 0.000 1.285 30 L HN -0.076 nan 8.230 nan 0.000 0.522 31 I N -0.133 120.444 120.570 0.012 0.000 3.341 31 I HA 0.001 4.171 4.170 0.001 0.000 0.243 31 I C 2.248 178.343 176.117 -0.037 0.000 1.094 31 I CA 0.768 62.054 61.300 -0.022 0.000 1.507 31 I CB -0.729 37.008 38.000 -0.438 0.000 1.441 31 I HN 0.099 nan 8.210 nan 0.000 0.465 32 L N 1.301 122.429 121.223 -0.159 0.000 2.131 32 L HA -0.116 4.224 4.340 0.001 0.000 0.210 32 L C -0.457 176.276 176.870 -0.229 0.000 1.092 32 L CA 1.414 56.154 54.840 -0.166 0.000 0.759 32 L CB -1.872 40.091 42.059 -0.159 0.000 0.903 32 L HN 0.187 nan 8.230 nan 0.000 0.435 33 P HA -0.144 nan 4.420 nan 0.000 0.228 33 P C 0.418 177.244 177.300 -0.790 0.000 1.151 33 P CA 1.447 64.176 63.100 -0.618 0.000 0.770 33 P CB -0.006 31.163 31.700 -0.886 0.000 0.786 34 Y N -2.570 117.601 120.300 -0.216 0.000 2.471 34 Y HA 0.357 4.908 4.550 0.000 0.000 0.249 34 Y C 0.767 176.382 175.900 -0.475 0.000 1.116 34 Y CA -0.355 57.531 58.100 -0.356 0.000 1.240 34 Y CB 0.647 38.815 38.460 -0.486 0.000 1.251 34 Y HN -0.241 nan 8.280 nan 0.000 0.527 35 L N 0.359 121.439 121.223 -0.239 0.000 2.464 35 L HA 0.351 4.691 4.340 0.001 0.000 0.266 35 L C -1.270 175.525 176.870 -0.124 0.000 0.965 35 L CA -0.776 53.934 54.840 -0.217 0.000 0.833 35 L CB 2.207 44.134 42.059 -0.220 0.000 1.296 35 L HN -0.203 nan 8.230 nan 0.000 0.405 36 D N 3.800 124.142 120.400 -0.097 0.000 2.564 36 D HA 0.414 5.054 4.640 0.001 0.000 0.226 36 D C -0.546 175.732 176.300 -0.038 0.000 1.149 36 D CA 0.099 54.060 54.000 -0.064 0.000 0.994 36 D CB 0.076 40.842 40.800 -0.057 0.000 1.029 36 D HN 0.248 nan 8.370 nan 0.000 0.517 37 I N 1.324 121.881 120.570 -0.023 0.000 2.493 37 I HA 0.241 4.411 4.170 0.001 0.000 0.298 37 I C 0.350 176.473 176.117 0.010 0.000 0.998 37 I CA -0.986 60.317 61.300 0.005 0.000 1.137 37 I CB 1.987 40.012 38.000 0.042 0.000 1.310 37 I HN -0.081 nan 8.210 nan 0.000 0.445 38 Q N 5.825 125.627 119.800 0.003 0.000 2.406 38 Q HA 0.413 4.754 4.340 0.001 0.000 0.242 38 Q C -1.141 174.856 176.000 -0.006 0.000 1.036 38 Q CA -0.301 55.497 55.803 -0.009 0.000 0.904 38 Q CB 0.946 29.667 28.738 -0.028 0.000 1.244 38 Q HN 0.445 nan 8.270 nan 0.000 0.478 39 L N 2.823 124.071 121.223 0.041 0.000 2.281 39 L HA 0.243 4.583 4.340 0.001 0.000 0.285 39 L C -0.176 176.731 176.870 0.061 0.000 1.074 39 L CA -0.750 54.142 54.840 0.086 0.000 0.817 39 L CB 0.794 42.974 42.059 0.202 0.000 1.168 39 L HN 0.302 nan 8.230 nan 0.000 0.434 40 V N 4.362 124.281 119.914 0.007 0.000 2.352 40 V HA 0.003 4.123 4.120 0.001 0.000 0.253 40 V C -0.138 176.024 176.094 0.114 0.000 1.083 40 V CA -0.313 61.981 62.300 -0.011 0.000 0.993 40 V CB -0.444 31.289 31.823 -0.151 0.000 1.111 40 V HN 0.420 nan 8.190 nan 0.000 0.490 41 Y N 5.976 126.205 120.300 -0.119 0.000 2.359 41 Y HA 0.521 5.072 4.550 0.001 0.000 0.334 41 Y C -0.627 175.065 175.900 -0.346 0.000 1.058 41 Y CA -0.876 57.175 58.100 -0.082 0.000 1.244 41 Y CB 0.563 38.991 38.460 -0.052 0.000 1.187 41 Y HN 0.488 nan 8.280 nan 0.000 0.510 42 F N 4.737 124.294 119.950 -0.654 0.000 2.539 42 F HA 0.202 4.729 4.527 0.000 0.000 0.328 42 F C -0.522 174.795 175.800 -0.806 0.000 1.148 42 F CA -1.238 56.413 58.000 -0.582 0.000 0.940 42 F CB 1.197 40.025 39.000 -0.287 0.000 1.194 42 F HN 0.402 nan 8.300 nan 0.000 0.438 43 D N 4.598 124.665 120.400 -0.554 0.000 2.374 43 D HA 0.198 4.838 4.640 0.001 0.000 0.240 43 D C 0.226 176.424 176.300 -0.169 0.000 1.229 43 D CA 0.173 53.984 54.000 -0.314 0.000 0.895 43 D CB 0.614 41.374 40.800 -0.067 0.000 1.046 43 D HN 0.538 nan 8.370 nan 0.000 0.498 44 L N 3.325 124.436 121.223 -0.187 0.000 2.783 44 L HA 0.325 4.665 4.340 0.001 0.000 0.236 44 L C 1.341 178.106 176.870 -0.176 0.000 1.225 44 L CA -0.597 54.139 54.840 -0.174 0.000 1.026 44 L CB -0.082 41.864 42.059 -0.189 0.000 1.314 44 L HN 0.356 nan 8.230 nan 0.000 0.489 45 G N 0.114 108.824 108.800 -0.149 0.000 2.491 45 G HA2 0.085 4.045 3.960 0.001 0.000 0.238 45 G HA3 0.085 4.045 3.960 0.001 0.000 0.238 45 G C 0.984 175.788 174.900 -0.161 0.000 1.277 45 G CA -0.356 44.657 45.100 -0.146 0.000 0.851 45 G HN 0.239 nan 8.290 nan 0.000 0.573 46 I N 0.471 120.909 120.570 -0.220 0.000 2.361 46 I HA -0.143 4.027 4.170 0.001 0.000 0.251 46 I C 2.418 178.450 176.117 -0.142 0.000 1.133 46 I CA 1.162 62.325 61.300 -0.228 0.000 1.413 46 I CB 0.100 37.862 38.000 -0.396 0.000 1.073 46 I HN 0.449 nan 8.210 nan 0.000 0.424 47 K N 0.593 120.934 120.400 -0.099 0.000 2.025 47 K HA -0.229 4.091 4.320 0.001 0.000 0.207 47 K C 2.111 178.696 176.600 -0.024 0.000 1.049 47 K CA 1.196 57.483 56.287 -0.000 0.000 0.933 47 K CB -0.339 32.199 32.500 0.064 0.000 0.714 47 K HN 0.116 nan 8.250 nan 0.000 0.438 48 K N 1.557 121.929 120.400 -0.047 0.000 2.147 48 K HA -0.095 4.225 4.320 0.001 0.000 0.205 48 K C 2.044 178.567 176.600 -0.129 0.000 1.049 48 K CA 1.259 57.508 56.287 -0.063 0.000 0.936 48 K CB -0.006 32.464 32.500 -0.051 0.000 0.722 48 K HN 0.048 nan 8.250 nan 0.000 0.446 49 R N -0.202 120.189 120.500 -0.182 0.000 2.062 49 R HA -0.099 4.242 4.340 0.001 0.000 0.229 49 R C 1.965 177.978 176.300 -0.478 0.000 1.128 49 R CA 1.712 57.621 56.100 -0.319 0.000 0.960 49 R CB -0.426 29.684 30.300 -0.316 0.000 0.855 49 R HN 0.334 nan 8.270 nan 0.000 0.432 50 D N 0.613 120.842 120.400 -0.284 0.000 2.104 50 D HA -0.177 4.463 4.640 0.001 0.000 0.194 50 D C 1.545 177.804 176.300 -0.068 0.000 0.994 50 D CA 1.487 55.432 54.000 -0.091 0.000 0.830 50 D CB 0.171 41.081 40.800 0.183 0.000 0.959 50 D HN 0.218 nan 8.370 nan 0.000 0.452 51 E N -0.860 119.308 120.200 -0.052 0.000 2.085 51 E HA -0.155 4.195 4.350 0.001 0.000 0.194 51 E C 1.919 178.475 176.600 -0.073 0.000 0.994 51 E CA 1.693 58.078 56.400 -0.025 0.000 0.801 51 E CB -0.186 29.507 29.700 -0.011 0.000 0.743 51 E HN 0.464 nan 8.360 nan 0.000 0.453 52 T N -1.298 113.167 114.554 -0.149 0.000 3.148 52 T HA -0.011 4.339 4.350 0.001 0.000 0.253 52 T C 0.033 174.578 174.700 -0.258 0.000 1.134 52 T CA 0.277 62.280 62.100 -0.162 0.000 1.051 52 T CB -0.016 68.760 68.868 -0.154 0.000 0.959 52 T HN -0.007 nan 8.240 nan 0.000 0.525 53 D N 1.735 121.892 120.400 -0.404 0.000 2.772 53 D HA -0.192 4.448 4.640 0.001 0.000 0.233 53 D C 0.395 176.109 176.300 -0.978 0.000 1.143 53 D CA 1.348 54.922 54.000 -0.710 0.000 0.700 53 D CB -1.569 39.142 40.800 -0.148 0.000 1.076 53 D HN 0.630 nan 8.370 nan 0.000 0.430 54 D N -1.481 118.331 120.400 -0.980 0.000 2.911 54 D HA -0.215 4.426 4.640 0.001 0.000 0.199 54 D C 1.346 177.442 176.300 -0.340 0.000 1.041 54 D CA 1.701 55.309 54.000 -0.653 0.000 1.013 54 D CB -0.582 39.890 40.800 -0.547 0.000 1.093 54 D HN 0.362 nan 8.370 nan 0.000 0.431 55 Q N -0.013 119.619 119.800 -0.280 0.000 2.123 55 Q HA 0.030 4.371 4.340 0.001 0.000 0.199 55 Q C 2.478 178.389 176.000 -0.148 0.000 0.966 55 Q CA 1.086 56.784 55.803 -0.175 0.000 0.845 55 Q CB 0.023 28.688 28.738 -0.122 0.000 0.907 55 Q HN 0.633 nan 8.270 nan 0.000 0.439 56 I N 1.047 121.538 120.570 -0.132 0.000 2.530 56 I HA -0.265 3.906 4.170 0.001 0.000 0.257 56 I C 1.667 177.708 176.117 -0.127 0.000 1.179 56 I CA 1.034 62.301 61.300 -0.054 0.000 1.440 56 I CB 0.085 38.071 38.000 -0.025 0.000 1.087 56 I HN 0.147 nan 8.210 nan 0.000 0.440 57 T N 0.936 115.376 114.554 -0.190 0.000 2.643 57 T HA -0.160 4.190 4.350 0.001 0.000 0.264 57 T C 1.767 176.298 174.700 -0.282 0.000 1.045 57 T CA 1.898 63.865 62.100 -0.222 0.000 1.155 57 T CB -0.302 68.449 68.868 -0.195 0.000 0.863 57 T HN 0.212 nan 8.240 nan 0.000 0.420 58 I N 1.390 121.798 120.570 -0.270 0.000 2.208 58 I HA -0.165 4.005 4.170 0.001 0.000 0.245 58 I C 2.544 178.403 176.117 -0.431 0.000 1.097 58 I CA 1.433 62.515 61.300 -0.364 0.000 1.363 58 I CB -0.488 37.345 38.000 -0.277 0.000 1.051 58 I HN 0.314 nan 8.210 nan 0.000 0.413 59 E N 0.303 120.320 120.200 -0.305 0.000 2.118 59 E HA -0.267 4.083 4.350 0.001 0.000 0.195 59 E C 2.352 178.537 176.600 -0.692 0.000 0.992 59 E CA 1.310 57.547 56.400 -0.272 0.000 0.804 59 E CB -0.289 29.430 29.700 0.032 0.000 0.741 59 E HN 0.579 nan 8.360 nan 0.000 0.458 60 A N 1.483 123.742 122.820 -0.936 0.000 1.877 60 A HA -0.109 4.212 4.320 0.001 0.000 0.216 60 A C 2.400 179.564 177.584 -0.700 0.000 1.186 60 A CA 1.707 52.954 52.037 -1.316 0.000 0.620 60 A CB -0.598 17.952 19.000 -0.751 0.000 0.822 60 A HN 0.297 nan 8.150 nan 0.000 0.443 61 A N -0.495 122.029 122.820 -0.493 0.000 1.930 61 A HA -0.139 4.181 4.320 0.001 0.000 0.217 61 A C 2.133 179.585 177.584 -0.220 0.000 1.175 61 A CA 1.901 53.748 52.037 -0.318 0.000 0.627 61 A CB -0.398 18.387 19.000 -0.359 0.000 0.815 61 A HN 0.540 nan 8.150 nan 0.000 0.443 62 K N -0.366 119.813 120.400 -0.368 0.000 2.155 62 K HA -0.002 4.318 4.320 0.001 0.000 0.203 62 K C 2.128 178.724 176.600 -0.007 0.000 1.052 62 K CA 0.969 57.201 56.287 -0.091 0.000 0.948 62 K CB -0.265 32.150 32.500 -0.142 0.000 0.728 62 K HN 0.371 nan 8.250 nan 0.000 0.448 63 A N 1.403 124.178 122.820 -0.076 0.000 1.877 63 A HA -0.133 4.188 4.320 0.001 0.000 0.216 63 A C 2.029 179.746 177.584 0.221 0.000 1.186 63 A CA 1.363 53.484 52.037 0.141 0.000 0.620 63 A CB -0.540 18.543 19.000 0.138 0.000 0.822 63 A HN 0.298 nan 8.150 nan 0.000 0.443 64 I N -0.381 120.235 120.570 0.075 0.000 2.127 64 I HA -0.310 3.860 4.170 0.001 0.000 0.241 64 I C 2.529 178.717 176.117 0.119 0.000 1.075 64 I CA 2.007 63.376 61.300 0.115 0.000 1.334 64 I CB -0.290 37.736 38.000 0.044 0.000 1.040 64 I HN 0.341 nan 8.210 nan 0.000 0.405 65 K N 1.175 121.630 120.400 0.092 0.000 2.113 65 K HA -0.280 4.041 4.320 0.001 0.000 0.208 65 K C 2.210 178.821 176.600 0.019 0.000 1.047 65 K CA 1.745 58.073 56.287 0.067 0.000 0.928 65 K CB -0.045 32.515 32.500 0.100 0.000 0.716 65 K HN 0.172 nan 8.250 nan 0.000 0.446 66 K N -0.638 119.750 120.400 -0.021 0.000 2.025 66 K HA -0.139 4.182 4.320 0.001 0.000 0.207 66 K C 1.523 177.982 176.600 -0.236 0.000 1.049 66 K CA 1.544 57.713 56.287 -0.196 0.000 0.933 66 K CB -0.029 32.248 32.500 -0.371 0.000 0.714 66 K HN 0.195 nan 8.250 nan 0.000 0.438 67 Y N -1.056 119.281 120.300 0.061 0.000 2.462 67 Y HA 0.191 4.741 4.550 0.000 0.000 0.261 67 Y C 1.503 177.447 175.900 0.073 0.000 1.146 67 Y CA 0.342 58.482 58.100 0.066 0.000 1.283 67 Y CB 1.092 39.598 38.460 0.077 0.000 1.090 67 Y HN 0.406 nan 8.280 nan 0.000 0.526 68 G N -0.031 108.883 108.800 0.190 0.000 2.320 68 G HA2 -0.281 3.679 3.960 0.001 0.000 0.242 68 G HA3 -0.281 3.679 3.960 0.001 0.000 0.242 68 G C -0.135 174.896 174.900 0.219 0.000 1.033 68 G CA 0.253 45.456 45.100 0.172 0.000 0.620 68 G HN 0.120 nan 8.290 nan 0.000 0.517 69 V N 0.746 120.790 119.914 0.217 0.000 2.623 69 V HA 0.796 4.917 4.120 0.001 0.000 0.304 69 V C 0.497 176.704 176.094 0.189 0.000 1.054 69 V CA -0.074 62.368 62.300 0.237 0.000 0.882 69 V CB 1.610 33.549 31.823 0.192 0.000 1.002 69 V HN 1.092 nan 8.190 nan 0.000 0.424 70 G N 1.886 110.808 108.800 0.204 0.000 2.481 70 G HA2 0.678 4.638 3.960 0.001 0.000 0.315 70 G HA3 0.678 4.638 3.960 0.001 0.000 0.315 70 G C -1.748 173.239 174.900 0.144 0.000 1.231 70 G CA -0.804 44.374 45.100 0.129 0.000 0.968 70 G HN 0.664 nan 8.290 nan 0.000 0.482 71 V N 0.955 120.897 119.914 0.046 0.000 2.525 71 V HA 0.713 4.833 4.120 0.001 0.000 0.299 71 V C -0.656 175.531 176.094 0.156 0.000 1.034 71 V CA -0.908 61.412 62.300 0.034 0.000 0.863 71 V CB 1.540 33.136 31.823 -0.377 0.000 0.999 71 V HN 0.801 nan 8.190 nan 0.000 0.423 72 K N 5.912 126.388 120.400 0.127 0.000 2.345 72 K HA 0.555 4.876 4.320 0.001 0.000 0.255 72 K C -0.706 175.664 176.600 -0.384 0.000 0.934 72 K CA -0.460 55.751 56.287 -0.126 0.000 0.801 72 K CB 1.539 33.970 32.500 -0.115 0.000 1.137 72 K HN 0.758 nan 8.250 nan 0.000 0.424 73 C N 3.606 122.293 119.300 -1.022 0.000 2.605 73 C HA 0.555 5.015 4.460 0.001 0.000 0.404 73 C C 0.688 175.423 174.990 -0.426 0.000 1.284 73 C CA -0.395 58.011 59.018 -1.020 0.000 2.199 73 C CB -0.444 26.428 27.740 -1.446 0.000 2.647 73 C HN 0.917 nan 8.230 nan 0.000 0.604 74 A N 4.539 127.226 122.820 -0.221 0.000 2.540 74 A HA 0.482 4.802 4.320 0.001 0.000 0.239 74 A C 0.592 178.075 177.584 -0.169 0.000 1.061 74 A CA 0.757 52.715 52.037 -0.132 0.000 0.758 74 A CB -0.076 18.922 19.000 -0.005 0.000 0.991 74 A HN 1.148 nan 8.150 nan 0.000 0.502 75 T N 0.257 114.722 114.554 -0.148 0.000 2.924 75 T HA 0.657 5.008 4.350 0.001 0.000 0.291 75 T C -0.123 174.509 174.700 -0.115 0.000 1.045 75 T CA -0.676 61.332 62.100 -0.155 0.000 1.015 75 T CB 0.870 69.643 68.868 -0.159 0.000 1.103 75 T HN 0.413 nan 8.240 nan 0.000 0.496 76 I N 2.201 122.694 120.570 -0.129 0.000 2.533 76 I HA 0.171 4.341 4.170 0.001 0.000 0.284 76 I C 0.477 176.562 176.117 -0.053 0.000 1.109 76 I CA -0.112 61.134 61.300 -0.091 0.000 1.412 76 I CB 0.687 38.606 38.000 -0.134 0.000 1.396 76 I HN 0.681 nan 8.210 nan 0.000 0.543 77 T N 8.075 122.618 114.554 -0.019 0.000 2.738 77 T HA 0.272 4.622 4.350 0.001 0.000 0.298 77 T C -2.182 172.537 174.700 0.031 0.000 0.962 77 T CA -1.177 60.928 62.100 0.009 0.000 0.972 77 T CB 0.449 69.322 68.868 0.007 0.000 0.928 77 T HN 0.397 nan 8.240 nan 0.000 0.474 78 P HA 0.270 nan 4.420 nan 0.000 0.271 78 P C -0.808 176.519 177.300 0.046 0.000 1.216 78 P CA -0.315 62.823 63.100 0.064 0.000 0.771 78 P CB 0.853 32.607 31.700 0.090 0.000 0.864 79 D N 1.126 121.556 120.400 0.051 0.000 2.689 79 D HA 0.408 5.048 4.640 0.001 0.000 0.255 79 D C 1.202 177.522 176.300 0.033 0.000 1.113 79 D CA -0.904 53.117 54.000 0.033 0.000 1.115 79 D CB -0.071 40.752 40.800 0.038 0.000 1.334 79 D HN 0.187 nan 8.370 nan 0.000 0.621 80 A N -0.329 122.504 122.820 0.021 0.000 1.908 80 A HA -0.254 4.066 4.320 0.001 0.000 0.218 80 A C 1.924 179.530 177.584 0.037 0.000 1.181 80 A CA 2.441 54.489 52.037 0.017 0.000 0.627 80 A CB -1.237 17.768 19.000 0.009 0.000 0.818 80 A HN 0.782 nan 8.150 nan 0.000 0.445 81 E N -0.956 119.274 120.200 0.050 0.000 2.077 81 E HA -0.235 4.115 4.350 0.001 0.000 0.193 81 E C 1.963 178.623 176.600 0.100 0.000 0.989 81 E CA 1.050 57.489 56.400 0.065 0.000 0.800 81 E CB -0.301 29.440 29.700 0.069 0.000 0.746 81 E HN 0.369 nan 8.360 nan 0.000 0.452 82 R N 0.720 121.298 120.500 0.130 0.000 2.115 82 R HA -0.007 4.333 4.340 0.001 0.000 0.230 82 R C 2.439 178.872 176.300 0.222 0.000 1.111 82 R CA 0.911 57.140 56.100 0.215 0.000 0.976 82 R CB -0.639 29.775 30.300 0.190 0.000 0.870 82 R HN 0.218 nan 8.270 nan 0.000 0.445 83 V N 1.247 121.238 119.914 0.127 0.000 2.358 83 V HA -0.225 3.895 4.120 0.001 0.000 0.246 83 V C 2.487 178.641 176.094 0.100 0.000 1.047 83 V CA 1.788 64.148 62.300 0.099 0.000 1.035 83 V CB -0.408 31.428 31.823 0.023 0.000 0.658 83 V HN 0.258 nan 8.190 nan 0.000 0.452 84 K N 0.234 120.679 120.400 0.074 0.000 2.097 84 K HA -0.217 4.104 4.320 0.001 0.000 0.205 84 K C 2.198 178.824 176.600 0.044 0.000 1.050 84 K CA 1.779 58.095 56.287 0.049 0.000 0.938 84 K CB -0.120 32.398 32.500 0.030 0.000 0.718 84 K HN 0.566 nan 8.250 nan 0.000 0.442 85 E N -0.833 119.401 120.200 0.057 0.000 2.072 85 E HA -0.181 4.169 4.350 0.001 0.000 0.191 85 E C 0.782 177.296 176.600 -0.144 0.000 0.985 85 E CA 1.170 57.542 56.400 -0.046 0.000 0.801 85 E CB 0.047 29.733 29.700 -0.023 0.000 0.750 85 E HN 0.454 nan 8.360 nan 0.000 0.452 86 Y N -0.052 120.303 120.300 0.091 0.000 2.507 86 Y HA 0.198 4.748 4.550 0.000 0.000 0.254 86 Y C 0.189 176.141 175.900 0.087 0.000 1.171 86 Y CA -0.013 58.145 58.100 0.096 0.000 1.238 86 Y CB 0.503 39.026 38.460 0.105 0.000 1.148 86 Y HN 0.032 nan 8.280 nan 0.000 0.525 87 N N 1.193 119.995 118.700 0.171 0.000 2.696 87 N HA -0.205 4.536 4.740 0.001 0.000 0.256 87 N C -1.044 174.552 175.510 0.143 0.000 1.031 87 N CA 0.371 53.495 53.050 0.122 0.000 0.730 87 N CB -1.246 37.297 38.487 0.094 0.000 0.894 87 N HN 0.372 nan 8.380 nan 0.000 0.544 88 L N 0.325 121.638 121.223 0.150 0.000 2.468 88 L HA 0.240 4.581 4.340 0.001 0.000 0.254 88 L C 1.902 178.824 176.870 0.088 0.000 1.171 88 L CA -0.674 54.266 54.840 0.167 0.000 0.809 88 L CB 0.407 42.572 42.059 0.176 0.000 1.155 88 L HN 0.153 nan 8.230 nan 0.000 0.473 89 K N 0.064 120.535 120.400 0.118 0.000 2.044 89 K HA 0.065 4.386 4.320 0.001 0.000 0.204 89 K C 0.059 176.491 176.600 -0.278 0.000 1.049 89 K CA 1.191 57.477 56.287 -0.002 0.000 0.945 89 K CB 0.232 32.844 32.500 0.187 0.000 0.724 89 K HN 0.437 nan 8.250 nan 0.000 0.440 90 K N -1.027 118.957 120.400 -0.694 0.000 2.439 90 K HA 0.428 4.748 4.320 0.001 0.000 0.260 90 K C -1.503 174.660 176.600 -0.728 0.000 1.032 90 K CA -0.802 55.008 56.287 -0.795 0.000 0.882 90 K CB 1.933 33.738 32.500 -1.158 0.000 1.420 90 K HN -0.065 nan 8.250 nan 0.000 0.455 91 A N 1.460 124.026 122.820 -0.423 0.000 2.671 91 A HA 0.179 4.499 4.320 0.001 0.000 0.306 91 A C -1.019 176.447 177.584 -0.197 0.000 1.473 91 A CA -0.346 51.556 52.037 -0.224 0.000 1.155 91 A CB -0.923 18.014 19.000 -0.106 0.000 1.123 91 A HN 0.524 nan 8.150 nan 0.000 0.545 92 W N 2.016 123.312 121.300 -0.007 0.000 2.137 92 W HA 0.271 4.931 4.660 0.000 0.000 0.344 92 W C 0.774 177.281 176.519 -0.020 0.000 1.286 92 W CA -0.221 57.114 57.345 -0.016 0.000 1.240 92 W CB 0.661 30.105 29.460 -0.028 0.000 1.141 92 W HN 0.475 nan 8.180 nan 0.000 0.579 93 K N 1.540 122.091 120.400 0.252 0.000 2.382 93 K HA 0.092 4.412 4.320 0.001 0.000 0.275 93 K C 0.490 177.142 176.600 0.087 0.000 1.009 93 K CA -0.358 56.005 56.287 0.126 0.000 0.970 93 K CB 0.710 33.271 32.500 0.101 0.000 0.934 93 K HN 0.382 nan 8.250 nan 0.000 0.479 94 S N 3.476 119.203 115.700 0.044 0.000 2.784 94 S HA -0.023 4.448 4.470 0.001 0.000 0.322 94 S C -1.624 172.968 174.600 -0.014 0.000 1.234 94 S CA -1.049 57.156 58.200 0.008 0.000 1.064 94 S CB 0.291 63.488 63.200 -0.005 0.000 0.787 94 S HN 0.358 nan 8.310 nan 0.000 0.506 95 P HA -0.093 nan 4.420 nan 0.000 0.215 95 P C 1.312 178.567 177.300 -0.075 0.000 1.153 95 P CA 1.027 64.081 63.100 -0.076 0.000 0.853 95 P CB 0.002 31.638 31.700 -0.107 0.000 0.788 96 N N -0.176 118.481 118.700 -0.072 0.000 2.061 96 N HA -0.169 4.571 4.740 0.001 0.000 0.193 96 N C 1.748 177.224 175.510 -0.057 0.000 1.030 96 N CA 1.865 54.873 53.050 -0.071 0.000 0.856 96 N CB -0.939 37.504 38.487 -0.073 0.000 1.023 96 N HN 0.084 nan 8.380 nan 0.000 0.424 97 A N 0.316 123.111 122.820 -0.042 0.000 1.969 97 A HA -0.077 4.243 4.320 0.001 0.000 0.218 97 A C 2.401 179.978 177.584 -0.011 0.000 1.169 97 A CA 1.744 53.765 52.037 -0.027 0.000 0.635 97 A CB -0.843 18.148 19.000 -0.014 0.000 0.810 97 A HN 0.295 nan 8.150 nan 0.000 0.445 98 T N 0.403 114.947 114.554 -0.016 0.000 2.701 98 T HA -0.089 4.262 4.350 0.001 0.000 0.263 98 T C 1.821 176.517 174.700 -0.008 0.000 1.040 98 T CA 1.584 63.676 62.100 -0.012 0.000 1.147 98 T CB -0.403 68.442 68.868 -0.039 0.000 0.865 98 T HN 0.411 nan 8.240 nan 0.000 0.426 99 I N 0.677 121.222 120.570 -0.041 0.000 2.127 99 I HA -0.198 3.972 4.170 0.001 0.000 0.241 99 I C 2.793 178.920 176.117 0.016 0.000 1.075 99 I CA 1.366 62.647 61.300 -0.032 0.000 1.334 99 I CB -0.398 37.558 38.000 -0.075 0.000 1.040 99 I HN 0.128 nan 8.210 nan 0.000 0.405 100 R N 1.067 121.558 120.500 -0.015 0.000 2.136 100 R HA -0.302 4.038 4.340 0.001 0.000 0.242 100 R C 2.341 178.641 176.300 -0.000 0.000 1.131 100 R CA 2.359 58.447 56.100 -0.021 0.000 0.937 100 R CB -0.471 29.802 30.300 -0.044 0.000 0.863 100 R HN 0.420 nan 8.270 nan 0.000 0.435 101 A N -0.338 122.491 122.820 0.016 0.000 1.902 101 A HA -0.231 4.089 4.320 0.001 0.000 0.217 101 A C 2.082 179.681 177.584 0.024 0.000 1.181 101 A CA 1.528 53.574 52.037 0.015 0.000 0.623 101 A CB -0.967 18.051 19.000 0.030 0.000 0.818 101 A HN 0.659 nan 8.150 nan 0.000 0.443 102 Y N 0.282 120.548 120.300 -0.055 0.000 2.181 102 Y HA -0.116 4.434 4.550 0.000 0.000 0.288 102 Y C 1.878 177.741 175.900 -0.061 0.000 1.146 102 Y CA 1.907 59.972 58.100 -0.059 0.000 1.164 102 Y CB -0.136 38.284 38.460 -0.066 0.000 0.982 102 Y HN 0.206 nan 8.280 nan 0.000 0.515 103 L N -0.095 121.162 121.223 0.057 0.000 2.554 103 L HA -0.045 4.295 4.340 0.001 0.000 0.226 103 L C 0.686 177.511 176.870 -0.076 0.000 1.137 103 L CA 1.165 55.993 54.840 -0.021 0.000 0.863 103 L CB -0.390 41.682 42.059 0.022 0.000 0.985 103 L HN 0.245 nan 8.230 nan 0.000 0.451 104 D N 0.193 120.549 120.400 -0.074 0.000 2.870 104 D HA -0.138 4.502 4.640 0.001 0.000 0.228 104 D C 0.473 176.744 176.300 -0.049 0.000 1.147 104 D CA 0.837 54.791 54.000 -0.075 0.000 0.757 104 D CB -0.751 39.984 40.800 -0.107 0.000 1.091 104 D HN 0.396 nan 8.370 nan 0.000 0.429 105 G N -1.069 107.706 108.800 -0.042 0.000 2.477 105 G HA2 0.614 4.575 3.960 0.001 0.000 0.304 105 G HA3 0.614 4.575 3.960 0.001 0.000 0.304 105 G C -0.268 174.611 174.900 -0.034 0.000 1.175 105 G CA -0.100 44.977 45.100 -0.038 0.000 0.907 105 G HN 0.166 nan 8.290 nan 0.000 0.509 106 T N -0.087 114.443 114.554 -0.039 0.000 2.856 106 T HA 0.474 4.824 4.350 0.001 0.000 0.283 106 T C -0.184 174.256 174.700 -0.433 0.000 1.008 106 T CA -0.291 61.700 62.100 -0.182 0.000 0.997 106 T CB 1.860 70.664 68.868 -0.107 0.000 0.992 106 T HN 0.285 nan 8.240 nan 0.000 0.454 107 V N 3.546 123.134 119.914 -0.543 0.000 2.481 107 V HA 0.538 4.658 4.120 0.001 0.000 0.286 107 V C -0.926 174.688 176.094 -0.800 0.000 1.042 107 V CA -0.537 61.475 62.300 -0.480 0.000 0.928 107 V CB 0.646 32.308 31.823 -0.267 0.000 0.986 107 V HN 0.747 nan 8.190 nan 0.000 0.462 108 F N 4.249 124.042 119.950 -0.262 0.000 2.493 108 F HA 0.642 5.170 4.527 0.001 0.000 0.329 108 F C 0.379 176.024 175.800 -0.258 0.000 1.126 108 F CA -0.819 56.948 58.000 -0.389 0.000 0.937 108 F CB 1.613 40.050 39.000 -0.939 0.000 1.146 108 F HN 0.206 nan 8.300 nan 0.000 0.442 109 R N 2.681 123.143 120.500 -0.064 0.000 2.338 109 R HA 0.473 4.813 4.340 0.001 0.000 0.317 109 R C -0.856 175.411 176.300 -0.055 0.000 0.968 109 R CA -0.824 55.242 56.100 -0.055 0.000 0.849 109 R CB 2.109 32.362 30.300 -0.078 0.000 1.128 109 R HN 0.679 nan 8.270 nan 0.000 0.448 110 K N 4.226 124.596 120.400 -0.051 0.000 2.541 110 K HA 0.400 4.720 4.320 0.001 0.000 0.250 110 K C -2.605 173.881 176.600 -0.189 0.000 0.950 110 K CA -1.768 54.459 56.287 -0.100 0.000 0.805 110 K CB 2.370 34.892 32.500 0.037 0.000 1.166 110 K HN 0.214 nan 8.250 nan 0.000 0.430 111 P HA 0.130 nan 4.420 nan 0.000 0.275 111 P C -0.464 176.645 177.300 -0.318 0.000 1.228 111 P CA -0.155 62.688 63.100 -0.428 0.000 0.786 111 P CB 0.854 32.019 31.700 -0.892 0.000 0.927 112 I N 3.196 123.603 120.570 -0.270 0.000 2.395 112 I HA 0.238 4.408 4.170 0.001 0.000 0.289 112 I C 1.023 177.044 176.117 -0.161 0.000 1.023 112 I CA -0.256 60.887 61.300 -0.262 0.000 1.350 112 I CB 0.294 37.993 38.000 -0.502 0.000 1.409 112 I HN 0.124 nan 8.210 nan 0.000 0.507 113 M N 6.221 125.776 119.600 -0.075 0.000 2.363 113 M HA 0.576 5.057 4.480 0.001 0.000 0.343 113 M C -0.999 175.318 176.300 0.028 0.000 1.165 113 M CA -0.722 54.586 55.300 0.013 0.000 1.046 113 M CB 2.069 34.712 32.600 0.070 0.000 1.648 113 M HN 0.255 nan 8.290 nan 0.000 0.452 114 V N 2.971 122.915 119.914 0.051 0.000 2.612 114 V HA 0.200 4.320 4.120 0.001 0.000 0.301 114 V C 0.370 176.508 176.094 0.073 0.000 1.059 114 V CA -0.840 61.495 62.300 0.058 0.000 0.886 114 V CB 1.843 33.697 31.823 0.052 0.000 1.007 114 V HN 0.845 nan 8.190 nan 0.000 0.426 115 K N 2.409 122.851 120.400 0.070 0.000 2.103 115 K HA -0.149 4.171 4.320 0.001 0.000 0.207 115 K C 1.475 178.118 176.600 0.071 0.000 1.048 115 K CA 1.875 58.203 56.287 0.069 0.000 0.930 115 K CB 0.001 32.536 32.500 0.059 0.000 0.716 115 K HN 0.836 nan 8.250 nan 0.000 0.444 116 N N 0.187 118.932 118.700 0.075 0.000 2.314 116 N HA -0.034 4.707 4.740 0.001 0.000 0.200 116 N C -0.367 175.200 175.510 0.096 0.000 1.135 116 N CA 0.267 53.364 53.050 0.079 0.000 0.835 116 N CB 0.625 39.157 38.487 0.076 0.000 0.989 116 N HN -0.116 nan 8.380 nan 0.000 0.478 117 V N 1.502 121.476 119.914 0.099 0.000 2.405 117 V HA 0.344 4.464 4.120 0.001 0.000 0.253 117 V C -2.451 173.711 176.094 0.113 0.000 0.963 117 V CA -1.374 60.997 62.300 0.119 0.000 1.003 117 V CB 0.806 32.688 31.823 0.098 0.000 1.251 117 V HN 0.079 nan 8.190 nan 0.000 0.520 118 P HA 0.370 nan 4.420 nan 0.000 0.277 118 P C -2.492 174.873 177.300 0.108 0.000 1.240 118 P CA -1.456 61.707 63.100 0.106 0.000 0.798 118 P CB 0.471 32.218 31.700 0.079 0.000 0.979 119 P HA 0.084 nan 4.420 nan 0.000 0.270 119 P C 0.914 178.191 177.300 -0.039 0.000 1.227 119 P CA -0.004 63.114 63.100 0.030 0.000 0.788 119 P CB 0.761 32.435 31.700 -0.044 0.000 0.926 120 L N -0.227 120.941 121.223 -0.091 0.000 2.418 120 L HA 0.047 4.387 4.340 0.001 0.000 0.218 120 L C 0.784 177.489 176.870 -0.276 0.000 1.125 120 L CA 0.421 55.191 54.840 -0.116 0.000 0.835 120 L CB -0.239 41.785 42.059 -0.058 0.000 0.953 120 L HN 0.074 nan 8.230 nan 0.000 0.454 121 V N 1.785 121.391 119.914 -0.512 0.000 2.348 121 V HA 0.049 4.169 4.120 0.001 0.000 0.270 121 V C 1.267 177.066 176.094 -0.491 0.000 1.037 121 V CA -0.602 61.245 62.300 -0.756 0.000 0.872 121 V CB 1.150 31.898 31.823 -1.792 0.000 1.002 121 V HN 0.350 nan 8.190 nan 0.000 0.464 122 K N 5.252 125.471 120.400 -0.301 0.000 2.074 122 K HA -0.162 4.158 4.320 0.001 0.000 0.209 122 K C 1.595 178.139 176.600 -0.094 0.000 1.048 122 K CA 1.262 57.458 56.287 -0.151 0.000 0.926 122 K CB -0.059 32.378 32.500 -0.104 0.000 0.713 122 K HN 0.452 nan 8.250 nan 0.000 0.444 123 R N 0.132 120.558 120.500 -0.122 0.000 2.148 123 R HA -0.035 4.305 4.340 0.001 0.000 0.223 123 R C 0.256 176.659 176.300 0.171 0.000 1.088 123 R CA 0.442 56.551 56.100 0.015 0.000 0.985 123 R CB -0.179 30.138 30.300 0.028 0.000 0.880 123 R HN 0.279 nan 8.270 nan 0.000 0.451 124 W N 2.184 123.430 121.300 -0.090 0.000 2.655 124 W HA 0.073 4.734 4.660 0.001 0.000 0.333 124 W C 0.965 177.479 176.519 -0.007 0.000 1.382 124 W CA -0.321 56.969 57.345 -0.092 0.000 1.398 124 W CB 0.138 29.410 29.460 -0.314 0.000 1.481 124 W HN -0.109 nan 8.180 nan 0.000 0.526 125 K N 1.414 121.954 120.400 0.234 0.000 2.391 125 K HA 0.121 4.441 4.320 0.001 0.000 0.197 125 K C 0.241 176.935 176.600 0.157 0.000 1.087 125 K CA 0.646 57.033 56.287 0.167 0.000 1.012 125 K CB 0.541 33.108 32.500 0.111 0.000 0.925 125 K HN 0.125 nan 8.250 nan 0.000 0.547 126 K N 0.398 120.887 120.400 0.149 0.000 2.375 126 K HA 0.401 4.722 4.320 0.001 0.000 0.249 126 K C -2.835 173.823 176.600 0.097 0.000 0.942 126 K CA -2.438 53.904 56.287 0.091 0.000 0.806 126 K CB 1.901 34.420 32.500 0.031 0.000 1.227 126 K HN -0.286 nan 8.250 nan 0.000 0.430 127 P HA 0.050 nan 4.420 nan 0.000 0.266 127 P C -0.761 176.441 177.300 -0.164 0.000 1.195 127 P CA 0.181 63.164 63.100 -0.196 0.000 0.768 127 P CB 0.394 31.962 31.700 -0.220 0.000 0.838 128 I N 3.593 124.019 120.570 -0.241 0.000 2.339 128 I HA 0.276 4.446 4.170 0.001 0.000 0.290 128 I C 0.176 176.202 176.117 -0.151 0.000 0.994 128 I CA -0.717 60.467 61.300 -0.192 0.000 1.191 128 I CB 0.810 38.667 38.000 -0.238 0.000 1.343 128 I HN 0.136 nan 8.210 nan 0.000 0.458 129 I N 7.141 127.681 120.570 -0.050 0.000 2.365 129 I HA 0.248 4.418 4.170 0.001 0.000 0.291 129 I C -0.071 176.083 176.117 0.062 0.000 1.004 129 I CA -0.133 61.174 61.300 0.012 0.000 1.311 129 I CB 0.760 38.826 38.000 0.110 0.000 1.401 129 I HN 0.290 nan 8.210 nan 0.000 0.491 130 I N 5.354 125.937 120.570 0.022 0.000 2.339 130 I HA 0.428 4.598 4.170 0.001 0.000 0.290 130 I C 0.610 176.713 176.117 -0.024 0.000 0.994 130 I CA -0.234 61.068 61.300 0.005 0.000 1.191 130 I CB 1.041 38.995 38.000 -0.076 0.000 1.343 130 I HN 0.641 nan 8.210 nan 0.000 0.458 131 G N 6.239 115.064 108.800 0.042 0.000 2.417 131 G HA2 0.574 4.534 3.960 0.001 0.000 0.320 131 G HA3 0.574 4.534 3.960 0.001 0.000 0.320 131 G C -0.492 174.418 174.900 0.017 0.000 1.204 131 G CA -0.674 44.347 45.100 -0.131 0.000 0.923 131 G HN 0.613 nan 8.290 nan 0.000 0.466 132 R N 1.574 121.996 120.500 -0.131 0.000 2.343 132 R HA 0.257 4.597 4.340 0.001 0.000 0.320 132 R C -0.658 175.569 176.300 -0.122 0.000 0.956 132 R CA -0.749 55.290 56.100 -0.103 0.000 0.836 132 R CB 0.718 30.895 30.300 -0.204 0.000 1.151 132 R HN 0.717 nan 8.270 nan 0.000 0.450 133 H N 4.058 122.812 119.070 -0.526 0.000 3.291 133 H HA 0.128 4.684 4.556 0.001 0.000 0.256 133 H C -0.321 174.796 175.328 -0.351 0.000 1.315 133 H CA 0.054 55.631 56.048 -0.785 0.000 1.521 133 H CB 0.645 29.596 29.762 -1.352 0.000 1.621 133 H HN 0.721 nan 8.280 nan 0.000 0.498 134 A N 5.985 128.599 122.820 -0.343 0.000 2.840 134 A HA 0.046 4.366 4.320 0.001 0.000 0.269 134 A C -0.712 176.683 177.584 -0.316 0.000 1.439 134 A CA -0.235 51.583 52.037 -0.365 0.000 1.083 134 A CB -0.682 18.158 19.000 -0.266 0.000 1.019 134 A HN 0.689 nan 8.150 nan 0.000 0.607 135 Y N -0.615 119.297 120.300 -0.648 0.000 2.462 135 Y HA 0.509 5.059 4.550 0.000 0.000 0.346 135 Y C 0.637 176.310 175.900 -0.378 0.000 0.976 135 Y CA 0.169 58.006 58.100 -0.438 0.000 1.044 135 Y CB 1.286 39.570 38.460 -0.294 0.000 1.230 135 Y HN 0.911 nan 8.280 nan 0.000 0.455 136 G N 3.923 112.016 108.800 -1.179 0.000 2.593 136 G HA2 -0.088 3.872 3.960 0.001 0.000 0.237 136 G HA3 -0.088 3.872 3.960 0.001 0.000 0.237 136 G C -0.375 174.352 174.900 -0.288 0.000 1.312 136 G CA 0.020 44.547 45.100 -0.956 0.000 0.896 136 G HN 1.081 nan 8.290 nan 0.000 0.574 137 D N -1.961 118.356 120.400 -0.139 0.000 3.497 137 D HA -0.237 4.403 4.640 0.001 0.000 0.178 137 D C 1.643 177.893 176.300 -0.085 0.000 1.185 137 D CA 1.406 55.420 54.000 0.023 0.000 1.091 137 D CB -1.124 39.749 40.800 0.123 0.000 0.574 137 D HN 1.269 nan 8.370 nan 0.000 0.650 138 I N -0.042 120.431 120.570 -0.161 0.000 2.567 138 I HA -0.239 3.932 4.170 0.001 0.000 0.257 138 I C 1.928 177.813 176.117 -0.386 0.000 1.184 138 I CA 1.147 62.241 61.300 -0.343 0.000 1.451 138 I CB -0.088 37.572 38.000 -0.566 0.000 1.089 138 I HN 0.284 nan 8.210 nan 0.000 0.441 139 Y N 0.129 120.334 120.300 -0.157 0.000 2.439 139 Y HA -0.037 4.514 4.550 0.000 0.000 0.292 139 Y C 1.741 177.552 175.900 -0.148 0.000 1.130 139 Y CA 0.747 58.761 58.100 -0.143 0.000 1.254 139 Y CB -0.275 38.092 38.460 -0.155 0.000 1.000 139 Y HN 0.202 nan 8.280 nan 0.000 0.554 140 N N -0.131 118.527 118.700 -0.071 0.000 2.238 140 N HA 0.294 5.034 4.740 0.001 0.000 0.235 140 N C 0.127 175.645 175.510 0.014 0.000 1.209 140 N CA 0.108 53.133 53.050 -0.041 0.000 0.879 140 N CB 0.573 39.006 38.487 -0.091 0.000 1.136 140 N HN 0.084 nan 8.380 nan 0.000 0.517 141 A N 0.539 123.334 122.820 -0.043 0.000 2.366 141 A HA 0.442 4.763 4.320 0.001 0.000 0.250 141 A C 0.236 177.811 177.584 -0.014 0.000 1.099 141 A CA 0.088 52.108 52.037 -0.029 0.000 0.794 141 A CB 0.689 19.630 19.000 -0.099 0.000 1.056 141 A HN 0.007 nan 8.150 nan 0.000 0.499 142 V N 0.921 120.829 119.914 -0.010 0.000 2.588 142 V HA 0.481 4.601 4.120 0.001 0.000 0.304 142 V C -0.454 175.624 176.094 -0.026 0.000 1.042 142 V CA -0.381 61.913 62.300 -0.011 0.000 0.877 142 V CB 1.629 33.457 31.823 0.009 0.000 0.996 142 V HN 1.048 nan 8.190 nan 0.000 0.425 143 E N 3.066 123.245 120.200 -0.034 0.000 2.393 143 E HA 0.903 5.253 4.350 0.001 0.000 0.273 143 E C -1.055 175.521 176.600 -0.041 0.000 0.918 143 E CA -0.989 55.386 56.400 -0.042 0.000 0.773 143 E CB 2.686 32.351 29.700 -0.058 0.000 1.275 143 E HN 0.827 nan 8.360 nan 0.000 0.451 144 A N 1.656 124.447 122.820 -0.048 0.000 2.555 144 A HA 0.399 4.720 4.320 0.001 0.000 0.297 144 A C -1.241 176.291 177.584 -0.087 0.000 1.060 144 A CA -0.915 51.085 52.037 -0.061 0.000 0.710 144 A CB 1.196 20.161 19.000 -0.059 0.000 1.282 144 A HN 0.393 nan 8.150 nan 0.000 0.399 145 K N 0.914 121.258 120.400 -0.095 0.000 2.270 145 K HA 0.500 4.820 4.320 0.001 0.000 0.276 145 K C -0.743 175.743 176.600 -0.191 0.000 1.023 145 K CA -0.242 55.969 56.287 -0.126 0.000 0.955 145 K CB 1.423 33.866 32.500 -0.095 0.000 0.975 145 K HN 0.400 nan 8.250 nan 0.000 0.471 146 V N 2.454 122.183 119.914 -0.307 0.000 2.487 146 V HA 0.188 4.308 4.120 0.001 0.000 0.298 146 V C -0.186 175.698 176.094 -0.351 0.000 1.028 146 V CA -0.805 61.226 62.300 -0.449 0.000 0.860 146 V CB 1.535 32.747 31.823 -1.018 0.000 0.991 146 V HN 0.779 nan 8.190 nan 0.000 0.427 147 E N 3.586 123.656 120.200 -0.218 0.000 2.191 147 E HA 0.655 5.005 4.350 0.001 0.000 0.274 147 E C 0.390 176.940 176.600 -0.084 0.000 0.948 147 E CA 0.492 56.817 56.400 -0.124 0.000 0.802 147 E CB 1.842 31.496 29.700 -0.077 0.000 1.137 147 E HN 1.130 nan 8.360 nan 0.000 0.397 148 G N 3.623 112.408 108.800 -0.024 0.000 2.693 148 G HA2 -0.200 3.760 3.960 0.001 0.000 0.226 148 G HA3 -0.200 3.760 3.960 0.001 0.000 0.226 148 G C -2.595 172.332 174.900 0.045 0.000 1.354 148 G CA -0.435 44.672 45.100 0.011 0.000 0.873 148 G HN 0.576 nan 8.290 nan 0.000 0.562 149 P HA 0.509 nan 4.420 nan 0.000 0.271 149 P C -0.168 177.166 177.300 0.057 0.000 1.226 149 P CA 1.108 64.246 63.100 0.063 0.000 0.765 149 P CB 1.136 32.857 31.700 0.035 0.000 0.835 150 A N 2.909 125.792 122.820 0.105 0.000 2.605 150 A HA 0.487 4.807 4.320 0.001 0.000 0.294 150 A C -1.249 176.430 177.584 0.158 0.000 1.062 150 A CA -0.660 51.432 52.037 0.091 0.000 0.682 150 A CB 1.289 20.304 19.000 0.025 0.000 1.278 150 A HN 0.476 nan 8.150 nan 0.000 0.410 151 E N 0.500 120.762 120.200 0.103 0.000 2.171 151 E HA 0.561 4.911 4.350 0.001 0.000 0.271 151 E C -1.224 175.447 176.600 0.118 0.000 0.916 151 E CA -0.695 55.764 56.400 0.099 0.000 0.774 151 E CB 2.312 32.034 29.700 0.036 0.000 1.128 151 E HN 0.402 nan 8.360 nan 0.000 0.403 152 V N 3.111 123.127 119.914 0.171 0.000 2.513 152 V HA 0.369 4.489 4.120 0.001 0.000 0.299 152 V C -0.317 175.838 176.094 0.101 0.000 1.035 152 V CA -0.607 61.782 62.300 0.148 0.000 0.889 152 V CB 1.850 33.818 31.823 0.242 0.000 0.988 152 V HN 0.685 nan 8.190 nan 0.000 0.440 153 E N 2.457 122.698 120.200 0.068 0.000 2.343 153 E HA 0.550 4.900 4.350 0.001 0.000 0.270 153 E C -1.627 174.999 176.600 0.042 0.000 0.895 153 E CA -0.980 55.449 56.400 0.048 0.000 0.767 153 E CB 2.832 32.552 29.700 0.033 0.000 1.248 153 E HN 0.431 nan 8.360 nan 0.000 0.440 154 L N 2.608 123.854 121.223 0.038 0.000 2.272 154 L HA 0.389 4.729 4.340 0.001 0.000 0.289 154 L C -1.401 175.486 176.870 0.028 0.000 1.032 154 L CA -0.543 54.317 54.840 0.034 0.000 0.810 154 L CB 1.372 43.453 42.059 0.038 0.000 1.205 154 L HN 0.315 nan 8.230 nan 0.000 0.422 155 V N 6.191 126.119 119.914 0.024 0.000 2.376 155 V HA 0.424 4.544 4.120 0.001 0.000 0.287 155 V C -0.272 175.831 176.094 0.016 0.000 1.015 155 V CA -0.756 61.555 62.300 0.018 0.000 0.834 155 V CB 1.682 33.514 31.823 0.014 0.000 1.001 155 V HN 0.478 nan 8.190 nan 0.000 0.428 156 V N 6.286 126.209 119.914 0.016 0.000 2.439 156 V HA 0.526 4.646 4.120 0.001 0.000 0.282 156 V C 0.258 176.357 176.094 0.008 0.000 1.039 156 V CA -0.506 61.801 62.300 0.012 0.000 0.913 156 V CB 1.466 33.297 31.823 0.014 0.000 0.983 156 V HN 0.791 nan 8.190 nan 0.000 0.460 157 R N 3.584 124.086 120.500 0.004 0.000 2.599 157 R HA 0.616 4.957 4.340 0.001 0.000 0.295 157 R C -0.224 176.076 176.300 0.001 0.000 0.963 157 R CA -0.461 55.640 56.100 0.002 0.000 0.883 157 R CB 1.680 31.980 30.300 0.001 0.000 1.171 157 R HN 0.900 nan 8.270 nan 0.000 0.450 158 N N 0.238 118.938 118.700 0.001 0.000 2.508 158 N HA -0.207 4.534 4.740 0.001 0.000 0.241 158 N C 0.538 176.049 175.510 0.001 0.000 1.629 158 N CA 0.963 54.013 53.050 0.000 0.000 3.306 158 N CB -0.876 37.610 38.487 -0.002 0.000 1.497 158 N HN 0.392 nan 8.380 nan 0.000 1.080 159 K N 1.766 122.167 120.400 0.002 0.000 2.032 159 K HA 0.047 4.368 4.320 0.001 0.000 0.209 159 K C 0.048 176.651 176.600 0.005 0.000 1.048 159 K CA 1.862 58.150 56.287 0.003 0.000 0.927 159 K CB -0.047 32.455 32.500 0.003 0.000 0.712 159 K HN 0.452 nan 8.250 nan 0.000 0.441 160 E N 0.230 120.433 120.200 0.006 0.000 2.266 160 E HA 0.246 4.596 4.350 0.001 0.000 0.268 160 E C -1.323 175.282 176.600 0.007 0.000 0.879 160 E CA -0.802 55.602 56.400 0.007 0.000 0.762 160 E CB 1.087 30.793 29.700 0.009 0.000 1.199 160 E HN 0.220 nan 8.360 nan 0.000 0.422 161 N N 3.349 122.053 118.700 0.008 0.000 2.392 161 N HA 0.312 5.052 4.740 0.001 0.000 0.283 161 N C -1.093 174.423 175.510 0.010 0.000 1.003 161 N CA -0.374 52.681 53.050 0.008 0.000 0.892 161 N CB 1.939 40.430 38.487 0.006 0.000 1.193 161 N HN 0.331 nan 8.380 nan 0.000 0.487 162 K N 0.962 121.368 120.400 0.011 0.000 2.501 162 K HA 0.403 4.723 4.320 0.001 0.000 0.252 162 K C -1.487 175.122 176.600 0.015 0.000 0.934 162 K CA -0.418 55.877 56.287 0.014 0.000 0.797 162 K CB 1.712 34.222 32.500 0.016 0.000 1.270 162 K HN 0.343 nan 8.250 nan 0.000 0.431 163 T N 4.353 118.916 114.554 0.015 0.000 2.864 163 T HA 0.394 4.744 4.350 0.001 0.000 0.299 163 T C -0.674 174.037 174.700 0.017 0.000 1.011 163 T CA -0.603 61.507 62.100 0.016 0.000 0.975 163 T CB 0.369 69.245 68.868 0.013 0.000 0.962 163 T HN 0.322 nan 8.240 nan 0.000 0.448 164 L N 3.400 124.635 121.223 0.022 0.000 2.307 164 L HA 0.541 4.881 4.340 0.001 0.000 0.284 164 L C -0.118 176.766 176.870 0.024 0.000 1.023 164 L CA -1.251 53.602 54.840 0.022 0.000 0.810 164 L CB 1.332 43.407 42.059 0.026 0.000 1.231 164 L HN 0.416 nan 8.230 nan 0.000 0.423 165 L N 4.008 125.242 121.223 0.018 0.000 2.500 165 L HA 0.076 4.416 4.340 0.001 0.000 0.272 165 L C 0.730 177.618 176.870 0.030 0.000 1.149 165 L CA 0.573 55.424 54.840 0.018 0.000 0.897 165 L CB 1.160 43.218 42.059 -0.002 0.000 1.178 165 L HN 0.463 nan 8.230 nan 0.000 0.473 166 V N 4.073 124.019 119.914 0.054 0.000 2.302 166 V HA -0.008 4.112 4.120 0.001 0.000 0.243 166 V C 0.316 176.471 176.094 0.102 0.000 1.036 166 V CA 1.260 63.603 62.300 0.073 0.000 1.020 166 V CB -0.785 31.099 31.823 0.101 0.000 0.657 166 V HN 0.963 nan 8.190 nan 0.000 0.453 167 H N -1.022 118.022 119.070 -0.044 0.000 3.114 167 H HA 0.357 4.914 4.556 0.000 0.000 0.325 167 H C -0.786 174.465 175.328 -0.128 0.000 1.206 167 H CA -0.994 54.940 56.048 -0.190 0.000 1.316 167 H CB 1.124 30.588 29.762 -0.497 0.000 1.981 167 H HN 0.103 nan 8.280 nan 0.000 0.527 168 K N 4.860 124.813 120.400 -0.745 0.000 2.263 168 K HA 0.283 4.603 4.320 0.001 0.000 0.282 168 K C -1.080 175.100 176.600 -0.701 0.000 1.089 168 K CA -0.404 55.588 56.287 -0.492 0.000 0.907 168 K CB 0.137 32.447 32.500 -0.317 0.000 1.148 168 K HN 0.283 nan 8.250 nan 0.000 0.470 169 F N 3.114 122.944 119.950 -0.199 0.000 2.420 169 F HA 0.099 4.626 4.527 0.001 0.000 0.352 169 F C 1.525 177.313 175.800 -0.021 0.000 1.108 169 F CA -0.054 57.945 58.000 -0.000 0.000 1.162 169 F CB 1.396 40.450 39.000 0.090 0.000 1.118 169 F HN 0.728 nan 8.300 nan 0.000 0.510 170 E N 2.757 123.049 120.200 0.153 0.000 2.035 170 E HA 0.146 4.497 4.350 0.001 0.000 0.191 170 E C 1.479 178.168 176.600 0.148 0.000 0.966 170 E CA 0.587 57.053 56.400 0.109 0.000 0.823 170 E CB -0.123 29.612 29.700 0.058 0.000 0.791 170 E HN 0.746 nan 8.360 nan 0.000 0.459 171 G N 0.266 109.170 108.800 0.173 0.000 2.485 171 G HA2 0.119 4.080 3.960 0.001 0.000 0.260 171 G HA3 0.119 4.080 3.960 0.001 0.000 0.260 171 G C -0.191 174.838 174.900 0.215 0.000 1.459 171 G CA -0.496 44.695 45.100 0.151 0.000 1.060 171 G HN 0.230 nan 8.290 nan 0.000 0.546 172 N N -0.526 118.259 118.700 0.142 0.000 2.489 172 N HA 0.664 5.405 4.740 0.001 0.000 0.284 172 N C 0.281 175.874 175.510 0.138 0.000 1.158 172 N CA 0.261 53.352 53.050 0.068 0.000 0.965 172 N CB 1.677 40.164 38.487 0.001 0.000 1.195 172 N HN 0.857 nan 8.380 nan 0.000 0.506 173 G N -1.238 107.554 108.800 -0.012 0.000 2.510 173 G HA2 0.492 4.452 3.960 0.001 0.000 0.277 173 G HA3 0.492 4.452 3.960 0.001 0.000 0.277 173 G C -1.599 173.264 174.900 -0.060 0.000 1.223 173 G CA -0.308 44.862 45.100 0.117 0.000 0.887 173 G HN 0.529 nan 8.290 nan 0.000 0.485 174 V N -1.873 118.076 119.914 0.058 0.000 3.049 174 V HA 0.922 5.042 4.120 0.001 0.000 0.309 174 V C -0.090 176.057 176.094 0.088 0.000 1.148 174 V CA -0.578 61.719 62.300 -0.006 0.000 0.990 174 V CB 1.036 32.848 31.823 -0.018 0.000 1.039 174 V HN 1.859 nan 8.190 nan 0.000 0.430 175 V N 0.315 120.248 119.914 0.032 0.000 3.001 175 V HA 0.863 4.983 4.120 0.001 0.000 0.314 175 V C -0.575 175.519 176.094 -0.001 0.000 1.099 175 V CA -0.719 61.617 62.300 0.060 0.000 0.989 175 V CB 2.125 34.011 31.823 0.104 0.000 1.040 175 V HN 1.273 nan 8.190 nan 0.000 0.434 176 M N 2.412 122.005 119.600 -0.011 0.000 2.421 176 M HA 0.842 5.322 4.480 0.001 0.000 0.287 176 M C -1.434 174.847 176.300 -0.031 0.000 1.183 176 M CA -0.515 54.761 55.300 -0.040 0.000 0.916 176 M CB 2.263 34.815 32.600 -0.080 0.000 1.701 176 M HN 1.275 nan 8.290 nan 0.000 0.470 177 A N 5.642 128.450 122.820 -0.020 0.000 2.414 177 A HA 0.920 5.240 4.320 0.001 0.000 0.306 177 A C -1.031 176.565 177.584 0.020 0.000 1.054 177 A CA -0.800 51.237 52.037 0.001 0.000 0.724 177 A CB 1.688 20.705 19.000 0.027 0.000 1.267 177 A HN 0.980 nan 8.150 nan 0.000 0.418 178 M N 1.819 121.444 119.600 0.042 0.000 2.704 178 M HA 0.782 5.262 4.480 0.001 0.000 0.284 178 M C -1.018 175.452 176.300 0.284 0.000 1.275 178 M CA -0.728 54.634 55.300 0.102 0.000 0.811 178 M CB 2.328 34.917 32.600 -0.018 0.000 1.741 178 M HN 0.950 nan 8.290 nan 0.000 0.458 179 H N -0.610 118.590 119.070 0.217 0.000 2.980 179 H HA 0.670 5.226 4.556 0.001 0.000 0.367 179 H C -2.110 173.399 175.328 0.302 0.000 1.206 179 H CA -0.690 55.521 56.048 0.272 0.000 1.126 179 H CB 2.035 31.889 29.762 0.153 0.000 1.838 179 H HN 0.839 nan 8.280 nan 0.000 0.552 180 N N 0.606 119.394 118.700 0.147 0.000 2.774 180 N HA 0.450 5.190 4.740 0.001 0.000 0.264 180 N C -1.436 174.187 175.510 0.187 0.000 1.415 180 N CA -0.557 52.578 53.050 0.142 0.000 0.815 180 N CB 2.917 41.548 38.487 0.240 0.000 1.514 180 N HN 0.606 nan 8.380 nan 0.000 0.523 181 L N 1.466 122.823 121.223 0.223 0.000 2.362 181 L HA 0.368 4.708 4.340 0.001 0.000 0.275 181 L C 1.657 178.571 176.870 0.074 0.000 0.998 181 L CA -0.471 54.456 54.840 0.145 0.000 0.820 181 L CB 2.297 44.420 42.059 0.106 0.000 1.270 181 L HN 0.729 nan 8.230 nan 0.000 0.415 182 E N 2.543 122.820 120.200 0.130 0.000 2.095 182 E HA -0.306 4.045 4.350 0.001 0.000 0.212 182 E C 1.473 178.024 176.600 -0.083 0.000 1.044 182 E CA 2.298 58.717 56.400 0.032 0.000 0.857 182 E CB 0.205 29.940 29.700 0.058 0.000 0.764 182 E HN 0.558 nan 8.360 nan 0.000 0.462 183 K N -0.075 120.286 120.400 -0.065 0.000 2.044 183 K HA -0.176 4.144 4.320 0.001 0.000 0.210 183 K C 2.467 179.007 176.600 -0.101 0.000 1.049 183 K CA 1.466 57.696 56.287 -0.094 0.000 0.927 183 K CB -0.333 32.112 32.500 -0.092 0.000 0.713 183 K HN 0.044 nan 8.250 nan 0.000 0.443 184 S N 0.844 116.497 115.700 -0.079 0.000 2.368 184 S HA -0.087 4.383 4.470 0.001 0.000 0.224 184 S C 1.914 176.522 174.600 0.013 0.000 1.029 184 S CA 0.932 59.128 58.200 -0.006 0.000 0.988 184 S CB -0.172 63.042 63.200 0.024 0.000 0.838 184 S HN 0.205 nan 8.310 nan 0.000 0.462 185 I N 0.855 121.335 120.570 -0.151 0.000 2.315 185 I HA -0.114 4.057 4.170 0.001 0.000 0.248 185 I C 2.859 178.822 176.117 -0.257 0.000 1.117 185 I CA 0.933 62.013 61.300 -0.368 0.000 1.404 185 I CB -0.347 37.339 38.000 -0.522 0.000 1.071 185 I HN 0.223 nan 8.210 nan 0.000 0.419 186 R N 0.478 120.836 120.500 -0.238 0.000 2.073 186 R HA -0.114 4.226 4.340 0.001 0.000 0.234 186 R C 2.562 178.725 176.300 -0.229 0.000 1.134 186 R CA 1.706 57.652 56.100 -0.257 0.000 0.952 186 R CB -0.449 29.724 30.300 -0.210 0.000 0.850 186 R HN 0.257 nan 8.270 nan 0.000 0.433 187 S N 0.861 116.475 115.700 -0.144 0.000 2.370 187 S HA -0.188 4.282 4.470 0.001 0.000 0.226 187 S C 1.530 176.090 174.600 -0.066 0.000 1.033 187 S CA 1.454 59.595 58.200 -0.099 0.000 1.011 187 S CB -0.379 62.787 63.200 -0.057 0.000 0.852 187 S HN 0.302 nan 8.310 nan 0.000 0.457 188 F N 2.652 122.480 119.950 -0.204 0.000 2.069 188 F HA -0.145 4.382 4.527 0.001 0.000 0.298 188 F C 2.322 177.954 175.800 -0.281 0.000 1.113 188 F CA 1.199 59.087 58.000 -0.185 0.000 1.214 188 F CB -1.018 37.812 39.000 -0.283 0.000 0.978 188 F HN 0.165 nan 8.300 nan 0.000 0.474 189 A N 0.068 122.437 122.820 -0.753 0.000 1.902 189 A HA -0.233 4.088 4.320 0.001 0.000 0.217 189 A C 2.159 179.276 177.584 -0.780 0.000 1.181 189 A CA 1.835 53.064 52.037 -1.347 0.000 0.623 189 A CB -0.984 17.127 19.000 -1.483 0.000 0.818 189 A HN 0.635 nan 8.150 nan 0.000 0.443 190 Q N -0.329 119.187 119.800 -0.474 0.000 2.030 190 Q HA -0.152 4.189 4.340 0.001 0.000 0.204 190 Q C 2.504 178.382 176.000 -0.204 0.000 0.986 190 Q CA 1.925 57.553 55.803 -0.292 0.000 0.843 190 Q CB -0.274 28.336 28.738 -0.214 0.000 0.904 190 Q HN 0.645 nan 8.270 nan 0.000 0.420 191 S N 0.123 115.735 115.700 -0.146 0.000 2.370 191 S HA -0.185 4.286 4.470 0.001 0.000 0.226 191 S C 2.112 176.727 174.600 0.024 0.000 1.033 191 S CA 1.105 59.298 58.200 -0.011 0.000 1.011 191 S CB -0.373 62.907 63.200 0.132 0.000 0.852 191 S HN 0.452 nan 8.310 nan 0.000 0.457 192 C N 1.253 120.533 119.300 -0.032 0.000 2.432 192 C HA -0.008 4.452 4.460 0.001 0.000 0.277 192 C C 2.439 177.406 174.990 -0.037 0.000 1.249 192 C CA 0.343 59.366 59.018 0.008 0.000 1.725 192 C CB -1.353 26.375 27.740 -0.020 0.000 2.028 192 C HN 0.558 nan 8.230 nan 0.000 0.477 193 I N 1.283 121.789 120.570 -0.107 0.000 2.179 193 I HA -0.205 3.966 4.170 0.001 0.000 0.242 193 I C 2.268 178.347 176.117 -0.064 0.000 1.088 193 I CA 1.408 62.665 61.300 -0.072 0.000 1.357 193 I CB -0.623 37.298 38.000 -0.131 0.000 1.051 193 I HN 0.382 nan 8.210 nan 0.000 0.409 194 N N 0.426 119.074 118.700 -0.086 0.000 2.043 194 N HA -0.265 4.475 4.740 0.001 0.000 0.193 194 N C 1.844 177.315 175.510 -0.066 0.000 1.037 194 N CA 1.625 54.637 53.050 -0.064 0.000 0.851 194 N CB -0.668 37.769 38.487 -0.083 0.000 1.027 194 N HN 0.395 nan 8.380 nan 0.000 0.422 195 Y N 1.288 121.408 120.300 -0.300 0.000 2.145 195 Y HA -0.157 4.393 4.550 0.001 0.000 0.286 195 Y C 2.297 178.062 175.900 -0.225 0.000 1.145 195 Y CA 1.929 59.785 58.100 -0.407 0.000 1.148 195 Y CB -0.397 37.386 38.460 -1.129 0.000 0.981 195 Y HN 0.098 nan 8.280 nan 0.000 0.507 196 A N 0.149 122.928 122.820 -0.067 0.000 1.902 196 A HA -0.162 4.158 4.320 0.001 0.000 0.217 196 A C 2.248 179.784 177.584 -0.079 0.000 1.181 196 A CA 1.885 53.903 52.037 -0.032 0.000 0.623 196 A CB -1.070 17.977 19.000 0.079 0.000 0.818 196 A HN 0.584 nan 8.150 nan 0.000 0.443 197 I N -0.870 119.661 120.570 -0.066 0.000 2.252 197 I HA -0.208 3.962 4.170 0.001 0.000 0.245 197 I C 2.848 178.912 176.117 -0.089 0.000 1.102 197 I CA 1.454 62.721 61.300 -0.054 0.000 1.385 197 I CB -0.214 37.767 38.000 -0.033 0.000 1.064 197 I HN 0.409 nan 8.210 nan 0.000 0.414 198 S N 0.307 115.930 115.700 -0.128 0.000 2.356 198 S HA -0.198 4.272 4.470 0.001 0.000 0.223 198 S C 1.960 176.429 174.600 -0.219 0.000 1.032 198 S CA 1.455 59.561 58.200 -0.157 0.000 1.005 198 S CB -0.142 62.979 63.200 -0.132 0.000 0.867 198 S HN 0.338 nan 8.310 nan 0.000 0.449 199 E N 1.211 121.209 120.200 -0.336 0.000 2.435 199 E HA -0.006 4.344 4.350 0.001 0.000 0.195 199 E C 0.011 176.525 176.600 -0.143 0.000 1.029 199 E CA 0.326 56.551 56.400 -0.291 0.000 0.865 199 E CB -0.082 29.354 29.700 -0.440 0.000 0.833 199 E HN 0.740 nan 8.360 nan 0.000 0.510 200 K N -0.265 120.070 120.400 -0.108 0.000 3.653 200 K HA -0.154 4.166 4.320 0.001 0.000 0.275 200 K C -0.106 176.480 176.600 -0.023 0.000 0.962 200 K CA 0.580 56.838 56.287 -0.048 0.000 0.773 200 K CB -2.942 29.537 32.500 -0.035 0.000 1.463 200 K HN 0.047 nan 8.250 nan 0.000 0.450 201 V N -2.684 117.226 119.914 -0.008 0.000 3.040 201 V HA 0.542 4.663 4.120 0.001 0.000 0.312 201 V C -0.093 176.046 176.094 0.075 0.000 1.115 201 V CA -1.275 61.040 62.300 0.025 0.000 0.998 201 V CB 2.038 33.874 31.823 0.022 0.000 1.042 201 V HN 0.213 nan 8.190 nan 0.000 0.433 202 D N 1.496 121.954 120.400 0.097 0.000 2.382 202 D HA 0.466 5.107 4.640 0.001 0.000 0.240 202 D C -0.242 176.203 176.300 0.242 0.000 1.146 202 D CA 0.431 54.543 54.000 0.186 0.000 0.897 202 D CB 1.112 42.058 40.800 0.244 0.000 1.197 202 D HN 0.606 nan 8.370 nan 0.000 0.432 203 I N 1.597 122.384 120.570 0.361 0.000 2.339 203 I HA 0.206 4.376 4.170 0.001 0.000 0.290 203 I C -0.619 175.838 176.117 0.566 0.000 0.994 203 I CA -0.765 60.801 61.300 0.444 0.000 1.191 203 I CB 0.980 39.284 38.000 0.506 0.000 1.343 203 I HN 0.088 nan 8.210 nan 0.000 0.458 204 W N 7.138 128.527 121.300 0.148 0.000 2.349 204 W HA 0.430 5.090 4.660 0.000 0.000 0.309 204 W C -0.541 176.123 176.519 0.242 0.000 1.083 204 W CA -0.932 56.441 57.345 0.047 0.000 1.224 204 W CB 0.832 30.236 29.460 -0.093 0.000 1.256 204 W HN 0.154 nan 8.180 nan 0.000 0.461 205 F N 2.380 122.373 119.950 0.071 0.000 2.546 205 F HA 0.847 5.374 4.527 0.000 0.000 0.320 205 F C -0.668 175.110 175.800 -0.037 0.000 1.076 205 F CA -1.597 56.432 58.000 0.049 0.000 0.928 205 F CB 1.489 40.295 39.000 -0.324 0.000 1.189 205 F HN 0.376 nan 8.300 nan 0.000 0.465 206 A N 2.667 125.005 122.820 -0.803 0.000 2.574 206 A HA 0.750 5.071 4.320 0.001 0.000 0.297 206 A C -0.869 176.317 177.584 -0.664 0.000 1.062 206 A CA 0.010 51.627 52.037 -0.700 0.000 0.686 206 A CB 1.450 20.299 19.000 -0.252 0.000 1.285 206 A HN 1.104 nan 8.150 nan 0.000 0.403 207 T N -1.556 112.785 114.554 -0.355 0.000 2.681 207 T HA 0.665 5.015 4.350 0.001 0.000 0.296 207 T C -0.488 174.299 174.700 0.144 0.000 1.157 207 T CA -0.509 61.537 62.100 -0.089 0.000 1.025 207 T CB 1.530 70.404 68.868 0.011 0.000 1.441 207 T HN 0.581 nan 8.240 nan 0.000 0.504 208 K N 1.260 121.935 120.400 0.459 0.000 3.147 208 K HA 0.241 4.561 4.320 0.001 0.000 0.214 208 K C 1.021 177.738 176.600 0.194 0.000 1.221 208 K CA -0.278 56.151 56.287 0.235 0.000 1.117 208 K CB -0.474 32.095 32.500 0.116 0.000 1.278 208 K HN 0.621 nan 8.250 nan 0.000 0.479 209 D N -1.001 119.563 120.400 0.273 0.000 2.378 209 D HA -0.146 4.495 4.640 0.001 0.000 0.222 209 D C 0.744 177.137 176.300 0.155 0.000 0.980 209 D CA 1.121 55.273 54.000 0.254 0.000 0.907 209 D CB 0.148 41.132 40.800 0.307 0.000 0.899 209 D HN 0.372 nan 8.370 nan 0.000 0.527 210 T N -1.533 113.091 114.554 0.117 0.000 2.995 210 T HA -0.013 4.337 4.350 0.001 0.000 0.269 210 T C 1.959 176.686 174.700 0.044 0.000 1.091 210 T CA 0.225 62.369 62.100 0.074 0.000 1.128 210 T CB 0.101 69.003 68.868 0.057 0.000 0.891 210 T HN 0.054 nan 8.240 nan 0.000 0.492 211 I N 0.766 121.351 120.570 0.024 0.000 2.681 211 I HA 0.203 4.373 4.170 0.001 0.000 0.247 211 I C 1.489 177.594 176.117 -0.021 0.000 1.091 211 I CA 0.393 61.685 61.300 -0.014 0.000 1.442 211 I CB -1.003 36.967 38.000 -0.050 0.000 1.219 211 I HN 0.240 nan 8.210 nan 0.000 0.451 212 S N 2.264 117.930 115.700 -0.057 0.000 3.036 212 S HA 0.144 4.615 4.470 0.001 0.000 0.301 212 S C 1.023 175.694 174.600 0.119 0.000 1.205 212 S CA -0.328 57.852 58.200 -0.034 0.000 0.999 212 S CB -0.258 62.783 63.200 -0.266 0.000 1.337 212 S HN 0.165 nan 8.310 nan 0.000 0.515 213 K N 2.619 123.084 120.400 0.108 0.000 2.459 213 K HA 0.091 4.412 4.320 0.001 0.000 0.193 213 K C 1.062 177.761 176.600 0.165 0.000 1.030 213 K CA 0.483 56.847 56.287 0.130 0.000 1.026 213 K CB 0.307 32.860 32.500 0.089 0.000 0.809 213 K HN 0.462 nan 8.250 nan 0.000 0.504 214 V N -1.023 119.009 119.914 0.196 0.000 2.996 214 V HA -0.061 4.059 4.120 0.001 0.000 0.235 214 V C 1.390 177.669 176.094 0.308 0.000 1.205 214 V CA 0.392 62.820 62.300 0.213 0.000 1.225 214 V CB -0.278 31.638 31.823 0.155 0.000 0.995 214 V HN 0.131 nan 8.190 nan 0.000 0.484 215 Y N 0.902 121.336 120.300 0.223 0.000 2.114 215 Y HA -0.134 4.416 4.550 0.000 0.000 0.284 215 Y C 2.704 178.949 175.900 0.576 0.000 1.119 215 Y CA 2.199 60.498 58.100 0.331 0.000 1.108 215 Y CB -0.356 38.259 38.460 0.259 0.000 0.995 215 Y HN 0.299 nan 8.280 nan 0.000 0.491 216 H N -1.158 118.233 119.070 0.536 0.000 2.389 216 H HA -0.105 4.451 4.556 0.000 0.000 0.299 216 H C 2.211 177.810 175.328 0.452 0.000 1.081 216 H CA 0.489 56.793 56.048 0.427 0.000 1.345 216 H CB -0.033 29.874 29.762 0.242 0.000 1.393 216 H HN 0.481 nan 8.280 nan 0.000 0.520 217 A N 1.009 124.117 122.820 0.479 0.000 1.948 217 A HA -0.269 4.051 4.320 0.001 0.000 0.220 217 A C 2.104 179.906 177.584 0.364 0.000 1.177 217 A CA 1.580 53.824 52.037 0.346 0.000 0.636 217 A CB -1.046 18.107 19.000 0.254 0.000 0.815 217 A HN 0.493 nan 8.150 nan 0.000 0.449 218 Y N -0.667 119.791 120.300 0.265 0.000 2.114 218 Y HA -0.257 4.293 4.550 0.001 0.000 0.282 218 Y C 2.008 178.012 175.900 0.173 0.000 1.165 218 Y CA 2.131 60.318 58.100 0.146 0.000 1.148 218 Y CB -0.511 37.967 38.460 0.031 0.000 0.972 218 Y HN 0.323 nan 8.280 nan 0.000 0.504 219 F N 0.361 120.492 119.950 0.302 0.000 2.102 219 F HA -0.179 4.348 4.527 0.000 0.000 0.298 219 F C 2.560 178.625 175.800 0.441 0.000 1.105 219 F CA 2.003 60.212 58.000 0.349 0.000 1.239 219 F CB -0.908 38.419 39.000 0.545 0.000 0.991 219 F HN -0.067 nan 8.300 nan 0.000 0.474 220 K N 0.408 121.204 120.400 0.661 0.000 2.044 220 K HA -0.239 4.081 4.320 0.001 0.000 0.210 220 K C 1.661 178.363 176.600 0.169 0.000 1.049 220 K CA 2.241 58.746 56.287 0.364 0.000 0.927 220 K CB -0.294 32.217 32.500 0.017 0.000 0.713 220 K HN 0.145 nan 8.250 nan 0.000 0.443 221 D N 0.604 121.062 120.400 0.097 0.000 2.097 221 D HA -0.110 4.531 4.640 0.001 0.000 0.197 221 D C 2.057 178.326 176.300 -0.051 0.000 0.984 221 D CA 1.151 55.150 54.000 -0.001 0.000 0.826 221 D CB -0.148 40.633 40.800 -0.031 0.000 0.973 221 D HN 0.315 nan 8.370 nan 0.000 0.460 222 I N 0.060 120.558 120.570 -0.120 0.000 2.226 222 I HA -0.246 3.924 4.170 0.001 0.000 0.245 222 I C 2.295 178.325 176.117 -0.145 0.000 1.100 222 I CA 0.754 61.929 61.300 -0.207 0.000 1.374 222 I CB -0.222 37.563 38.000 -0.358 0.000 1.057 222 I HN -0.088 nan 8.210 nan 0.000 0.413 223 F N 1.304 121.160 119.950 -0.157 0.000 2.134 223 F HA -0.318 4.209 4.527 0.001 0.000 0.299 223 F C 2.775 178.409 175.800 -0.277 0.000 1.097 223 F CA 1.740 59.592 58.000 -0.246 0.000 1.264 223 F CB -0.010 38.836 39.000 -0.256 0.000 1.001 223 F HN 0.030 nan 8.300 nan 0.000 0.479 224 Q N 0.872 120.743 119.800 0.118 0.000 2.050 224 Q HA -0.230 4.110 4.340 0.001 0.000 0.202 224 Q C 1.933 177.898 176.000 -0.057 0.000 0.980 224 Q CA 2.104 57.927 55.803 0.033 0.000 0.840 224 Q CB -0.362 28.435 28.738 0.098 0.000 0.898 224 Q HN 0.479 nan 8.270 nan 0.000 0.424 225 E N -0.357 119.797 120.200 -0.076 0.000 2.070 225 E HA -0.225 4.125 4.350 0.001 0.000 0.197 225 E C 1.902 178.417 176.600 -0.142 0.000 1.004 225 E CA 1.406 57.743 56.400 -0.105 0.000 0.805 225 E CB -0.006 29.618 29.700 -0.127 0.000 0.744 225 E HN 0.376 nan 8.360 nan 0.000 0.451 226 E N 0.084 120.158 120.200 -0.211 0.000 2.150 226 E HA -0.117 4.233 4.350 0.001 0.000 0.193 226 E C 2.277 178.740 176.600 -0.227 0.000 0.985 226 E CA 0.556 56.801 56.400 -0.257 0.000 0.814 226 E CB -0.144 29.317 29.700 -0.398 0.000 0.752 226 E HN 0.154 nan 8.360 nan 0.000 0.466 227 V N 2.087 121.861 119.914 -0.233 0.000 2.307 227 V HA -0.238 3.883 4.120 0.001 0.000 0.245 227 V C 1.751 177.788 176.094 -0.095 0.000 1.045 227 V CA 1.970 64.157 62.300 -0.188 0.000 1.024 227 V CB -0.533 31.102 31.823 -0.312 0.000 0.651 227 V HN 0.095 nan 8.190 nan 0.000 0.449 228 D N 0.245 120.600 120.400 -0.075 0.000 2.116 228 D HA -0.204 4.437 4.640 0.001 0.000 0.193 228 D C 2.200 178.470 176.300 -0.051 0.000 0.998 228 D CA 1.388 55.363 54.000 -0.041 0.000 0.836 228 D CB -0.305 40.473 40.800 -0.036 0.000 0.951 228 D HN 0.369 nan 8.370 nan 0.000 0.449 229 K N -0.318 120.036 120.400 -0.075 0.000 2.281 229 K HA -0.008 4.312 4.320 0.001 0.000 0.203 229 K C 1.190 177.751 176.600 -0.065 0.000 1.046 229 K CA 0.763 57.006 56.287 -0.073 0.000 0.938 229 K CB 0.248 32.691 32.500 -0.096 0.000 0.737 229 K HN 0.014 nan 8.250 nan 0.000 0.458 230 R N 0.167 120.627 120.500 -0.067 0.000 2.629 230 R HA 0.060 4.400 4.340 0.001 0.000 0.408 230 R C 0.923 177.204 176.300 -0.031 0.000 1.057 230 R CA -0.004 56.064 56.100 -0.054 0.000 1.119 230 R CB 0.641 30.898 30.300 -0.071 0.000 1.403 230 R HN 0.189 nan 8.270 nan 0.000 0.576 231 K N 0.439 120.827 120.400 -0.021 0.000 2.147 231 K HA -0.124 4.196 4.320 0.001 0.000 0.205 231 K C 1.165 177.768 176.600 0.006 0.000 1.049 231 K CA 1.207 57.495 56.287 0.002 0.000 0.936 231 K CB 0.107 32.614 32.500 0.010 0.000 0.722 231 K HN 0.134 nan 8.250 nan 0.000 0.446 232 E N 1.319 121.517 120.200 -0.003 0.000 2.017 232 E HA -0.210 4.140 4.350 0.001 0.000 0.193 232 E C 2.188 178.788 176.600 -0.000 0.000 0.997 232 E CA 1.404 57.804 56.400 -0.001 0.000 0.804 232 E CB -0.027 29.669 29.700 -0.007 0.000 0.757 232 E HN 0.444 nan 8.360 nan 0.000 0.448 233 E N 0.563 120.759 120.200 -0.007 0.000 2.153 233 E HA -0.188 4.162 4.350 0.001 0.000 0.194 233 E C 2.162 178.761 176.600 -0.000 0.000 0.988 233 E CA 0.510 56.906 56.400 -0.007 0.000 0.811 233 E CB 0.058 29.749 29.700 -0.016 0.000 0.746 233 E HN 0.176 nan 8.360 nan 0.000 0.466 234 L N 0.441 121.668 121.223 0.005 0.000 2.027 234 L HA -0.181 4.159 4.340 0.001 0.000 0.206 234 L C 2.412 179.301 176.870 0.031 0.000 1.074 234 L CA 1.435 56.289 54.840 0.023 0.000 0.745 234 L CB -0.253 41.828 42.059 0.036 0.000 0.898 234 L HN 0.107 nan 8.230 nan 0.000 0.433 235 E N -0.121 120.096 120.200 0.030 0.000 2.118 235 E HA -0.236 4.114 4.350 0.001 0.000 0.195 235 E C 2.188 178.800 176.600 0.021 0.000 0.992 235 E CA 1.158 57.576 56.400 0.030 0.000 0.804 235 E CB 0.085 29.802 29.700 0.027 0.000 0.741 235 E HN 0.326 nan 8.360 nan 0.000 0.458 236 K N -0.041 120.366 120.400 0.012 0.000 2.026 236 K HA -0.100 4.220 4.320 0.001 0.000 0.208 236 K C 2.042 178.645 176.600 0.006 0.000 1.048 236 K CA 1.202 57.493 56.287 0.007 0.000 0.929 236 K CB -0.091 32.409 32.500 0.001 0.000 0.713 236 K HN 0.061 nan 8.250 nan 0.000 0.439 237 A N 0.226 123.049 122.820 0.006 0.000 2.206 237 A HA 0.124 4.445 4.320 0.001 0.000 0.211 237 A C 1.349 178.939 177.584 0.011 0.000 1.158 237 A CA 0.999 53.037 52.037 0.002 0.000 0.761 237 A CB -0.312 18.686 19.000 -0.005 0.000 0.801 237 A HN 0.464 nan 8.150 nan 0.000 0.473 238 G N -1.388 107.425 108.800 0.022 0.000 2.137 238 G HA2 -0.179 3.781 3.960 0.001 0.000 0.237 238 G HA3 -0.179 3.781 3.960 0.001 0.000 0.237 238 G C 0.043 174.972 174.900 0.048 0.000 1.002 238 G CA 0.114 45.233 45.100 0.031 0.000 0.702 238 G HN 0.836 nan 8.290 nan 0.000 0.515 239 V N 0.863 120.811 119.914 0.056 0.000 2.408 239 V HA 0.454 4.575 4.120 0.001 0.000 0.267 239 V C 0.536 176.703 176.094 0.121 0.000 1.047 239 V CA -0.685 61.668 62.300 0.088 0.000 0.937 239 V CB 1.384 33.257 31.823 0.084 0.000 0.999 239 V HN 0.440 nan 8.190 nan 0.000 0.472 240 N N 3.443 122.230 118.700 0.146 0.000 2.456 240 N HA 0.262 5.003 4.740 0.001 0.000 0.288 240 N C -1.135 174.525 175.510 0.251 0.000 1.059 240 N CA -0.454 52.697 53.050 0.167 0.000 0.946 240 N CB 1.003 39.565 38.487 0.126 0.000 1.150 240 N HN 0.589 nan 8.380 nan 0.000 0.479 241 Y N 3.195 123.565 120.300 0.116 0.000 2.335 241 Y HA 0.449 4.999 4.550 0.001 0.000 0.339 241 Y C -0.499 175.457 175.900 0.092 0.000 0.987 241 Y CA -0.713 57.469 58.100 0.137 0.000 1.140 241 Y CB 0.617 39.168 38.460 0.152 0.000 1.173 241 Y HN 0.447 nan 8.280 nan 0.000 0.486 242 R N 6.637 126.833 120.500 -0.508 0.000 2.352 242 R HA 0.137 4.477 4.340 0.001 0.000 0.304 242 R C -1.631 174.218 176.300 -0.752 0.000 1.104 242 R CA -0.877 54.869 56.100 -0.589 0.000 0.991 242 R CB 0.983 30.933 30.300 -0.584 0.000 1.140 242 R HN 0.668 nan 8.270 nan 0.000 0.540 243 Y N 3.951 123.752 120.300 -0.831 0.000 2.359 243 Y HA 0.283 4.833 4.550 0.000 0.000 0.330 243 Y C -0.200 175.494 175.900 -0.343 0.000 1.143 243 Y CA 0.406 58.212 58.100 -0.490 0.000 1.318 243 Y CB 0.674 39.001 38.460 -0.222 0.000 1.234 243 Y HN 0.448 nan 8.280 nan 0.000 0.522 244 M N 5.426 124.285 119.600 -1.236 0.000 2.664 244 M HA 0.389 4.870 4.480 0.001 0.000 0.279 244 M C -1.409 174.379 176.300 -0.853 0.000 1.275 244 M CA -0.939 53.855 55.300 -0.844 0.000 0.829 244 M CB 2.130 34.353 32.600 -0.629 0.000 1.727 244 M HN 0.420 nan 8.290 nan 0.000 0.459 245 L N 1.401 122.367 121.223 -0.429 0.000 2.371 245 L HA 0.177 4.517 4.340 0.001 0.000 0.272 245 L C 1.214 177.975 176.870 -0.183 0.000 1.124 245 L CA -0.267 54.430 54.840 -0.238 0.000 0.816 245 L CB 0.787 42.782 42.059 -0.107 0.000 1.129 245 L HN 0.703 nan 8.230 nan 0.000 0.448 246 I N 2.026 122.543 120.570 -0.089 0.000 2.208 246 I HA -0.283 3.888 4.170 0.001 0.000 0.245 246 I C 2.081 178.231 176.117 0.054 0.000 1.097 246 I CA 1.843 63.148 61.300 0.010 0.000 1.363 246 I CB -0.312 37.723 38.000 0.058 0.000 1.051 246 I HN 0.835 nan 8.210 nan 0.000 0.413 247 D N -0.607 119.808 120.400 0.025 0.000 2.123 247 D HA -0.204 4.437 4.640 0.001 0.000 0.200 247 D C 1.615 177.909 176.300 -0.009 0.000 0.976 247 D CA 1.236 55.254 54.000 0.030 0.000 0.831 247 D CB -0.984 39.831 40.800 0.025 0.000 0.974 247 D HN 0.309 nan 8.370 nan 0.000 0.469 248 D N 1.520 121.886 120.400 -0.057 0.000 2.116 248 D HA -0.146 4.494 4.640 0.001 0.000 0.193 248 D C 2.188 178.406 176.300 -0.136 0.000 0.998 248 D CA 2.123 56.062 54.000 -0.101 0.000 0.836 248 D CB -0.560 40.151 40.800 -0.148 0.000 0.951 248 D HN 0.362 nan 8.370 nan 0.000 0.449 249 A N 0.984 123.701 122.820 -0.171 0.000 1.877 249 A HA -0.067 4.253 4.320 0.001 0.000 0.216 249 A C 2.338 179.748 177.584 -0.290 0.000 1.186 249 A CA 2.524 54.406 52.037 -0.258 0.000 0.620 249 A CB -0.841 18.009 19.000 -0.251 0.000 0.822 249 A HN 0.253 nan 8.150 nan 0.000 0.443 250 A N -0.242 122.503 122.820 -0.125 0.000 1.902 250 A HA 0.171 4.491 4.320 0.001 0.000 0.217 250 A C 2.513 180.099 177.584 0.003 0.000 1.181 250 A CA 2.115 54.143 52.037 -0.014 0.000 0.623 250 A CB -1.029 18.116 19.000 0.242 0.000 0.818 250 A HN 1.068 nan 8.150 nan 0.000 0.443 251 A N -1.142 121.680 122.820 0.003 0.000 1.877 251 A HA -0.196 4.124 4.320 0.001 0.000 0.216 251 A C 2.148 179.744 177.584 0.020 0.000 1.186 251 A CA 1.654 53.699 52.037 0.012 0.000 0.620 251 A CB -0.499 18.499 19.000 -0.004 0.000 0.822 251 A HN 0.506 nan 8.150 nan 0.000 0.443 252 Q N -0.965 118.838 119.800 0.006 0.000 2.124 252 Q HA -0.131 4.210 4.340 0.001 0.000 0.202 252 Q C 2.070 178.167 176.000 0.162 0.000 0.977 252 Q CA 1.266 57.118 55.803 0.082 0.000 0.850 252 Q CB -0.407 28.355 28.738 0.040 0.000 0.901 252 Q HN 0.677 nan 8.270 nan 0.000 0.429 253 I N 0.484 121.093 120.570 0.065 0.000 2.127 253 I HA -0.283 3.887 4.170 0.001 0.000 0.241 253 I C 2.107 178.358 176.117 0.223 0.000 1.075 253 I CA 0.785 62.056 61.300 -0.049 0.000 1.334 253 I CB -0.241 37.557 38.000 -0.336 0.000 1.040 253 I HN 0.133 nan 8.210 nan 0.000 0.405 254 L N 0.195 121.562 121.223 0.239 0.000 2.265 254 L HA -0.159 4.181 4.340 0.001 0.000 0.215 254 L C 2.397 179.360 176.870 0.154 0.000 1.117 254 L CA 1.678 56.674 54.840 0.259 0.000 0.782 254 L CB -0.679 41.445 42.059 0.108 0.000 0.914 254 L HN 0.161 nan 8.230 nan 0.000 0.441 255 R N -1.182 119.401 120.500 0.139 0.000 2.254 255 R HA 0.090 4.430 4.340 0.001 0.000 0.195 255 R C 1.133 177.512 176.300 0.131 0.000 0.957 255 R CA 0.547 56.701 56.100 0.090 0.000 1.024 255 R CB 0.221 30.560 30.300 0.065 0.000 0.952 255 R HN 0.525 nan 8.270 nan 0.000 0.484 256 S N -0.019 115.797 115.700 0.194 0.000 2.641 256 S HA -0.014 4.457 4.470 0.001 0.000 0.261 256 S C 0.893 175.623 174.600 0.216 0.000 1.257 256 S CA -0.482 57.815 58.200 0.162 0.000 0.983 256 S CB 1.239 64.476 63.200 0.063 0.000 0.990 256 S HN 0.392 nan 8.310 nan 0.000 0.572 257 E N -0.246 120.032 120.200 0.131 0.000 2.479 257 E HA 0.409 4.759 4.350 0.001 0.000 0.193 257 E C 1.004 177.649 176.600 0.074 0.000 1.049 257 E CA -0.096 56.389 56.400 0.140 0.000 0.870 257 E CB -0.777 28.975 29.700 0.088 0.000 0.944 257 E HN 1.152 nan 8.360 nan 0.000 0.492 258 G N -0.049 108.702 108.800 -0.081 0.000 2.660 258 G HA2 -0.010 3.950 3.960 0.001 0.000 0.215 258 G HA3 -0.010 3.950 3.960 0.001 0.000 0.215 258 G C 0.678 175.473 174.900 -0.175 0.000 1.345 258 G CA -0.171 44.783 45.100 -0.244 0.000 0.877 258 G HN 1.062 nan 8.290 nan 0.000 0.549 259 G N -2.076 106.624 108.800 -0.166 0.000 2.184 259 G HA2 0.208 4.168 3.960 0.001 0.000 0.206 259 G HA3 0.208 4.168 3.960 0.001 0.000 0.206 259 G C 0.480 175.300 174.900 -0.134 0.000 0.995 259 G CA 1.363 46.399 45.100 -0.107 0.000 0.651 259 G HN 2.391 nan 8.290 nan 0.000 0.511 260 M N -0.006 119.440 119.600 -0.257 0.000 2.705 260 M HA 0.925 5.405 4.480 0.001 0.000 0.311 260 M C -0.464 175.749 176.300 -0.145 0.000 1.214 260 M CA -2.014 53.123 55.300 -0.272 0.000 0.920 260 M CB 1.158 33.326 32.600 -0.721 0.000 1.687 260 M HN 0.488 nan 8.290 nan 0.000 0.481 261 L N 2.515 123.739 121.223 0.002 0.000 2.276 261 L HA 0.486 4.826 4.340 0.001 0.000 0.286 261 L C -1.693 175.312 176.870 0.225 0.000 1.061 261 L CA 0.201 55.129 54.840 0.147 0.000 0.807 261 L CB 0.810 43.017 42.059 0.246 0.000 1.177 261 L HN 0.730 nan 8.230 nan 0.000 0.429 262 W N 6.809 128.126 121.300 0.027 0.000 2.288 262 W HA 0.676 5.336 4.660 0.001 0.000 0.325 262 W C -0.617 176.041 176.519 0.232 0.000 1.019 262 W CA -1.657 55.756 57.345 0.114 0.000 1.403 262 W CB 0.766 30.240 29.460 0.025 0.000 1.226 262 W HN 0.819 nan 8.180 nan 0.000 0.391 263 A N 5.383 128.557 122.820 0.589 0.000 2.354 263 A HA 0.570 4.890 4.320 0.001 0.000 0.281 263 A C -0.628 177.315 177.584 0.598 0.000 1.174 263 A CA -0.034 52.352 52.037 0.581 0.000 0.828 263 A CB -0.026 19.315 19.000 0.569 0.000 1.099 263 A HN 0.582 nan 8.150 nan 0.000 0.516 264 C N 3.308 122.843 119.300 0.393 0.000 2.507 264 C HA 0.577 5.037 4.460 0.001 0.000 0.319 264 C C 0.729 175.827 174.990 0.179 0.000 1.208 264 C CA -0.616 58.454 59.018 0.086 0.000 1.619 264 C CB 0.950 28.473 27.740 -0.363 0.000 2.230 264 C HN 0.956 nan 8.230 nan 0.000 0.492 265 M N 2.115 121.784 119.600 0.115 0.000 2.184 265 M HA 0.027 4.508 4.480 0.001 0.000 0.296 265 M C 1.674 177.941 176.300 -0.055 0.000 1.165 265 M CA 0.164 55.464 55.300 0.000 0.000 1.175 265 M CB 0.258 32.745 32.600 -0.188 0.000 1.392 265 M HN 0.793 nan 8.290 nan 0.000 0.457 266 N N 0.432 119.106 118.700 -0.044 0.000 2.011 266 N HA -0.243 4.497 4.740 0.001 0.000 0.199 266 N C 1.459 176.998 175.510 0.047 0.000 1.047 266 N CA 2.120 55.110 53.050 -0.100 0.000 0.863 266 N CB -0.394 38.035 38.487 -0.097 0.000 1.056 266 N HN 0.614 nan 8.380 nan 0.000 0.427 267 Y N 1.631 122.004 120.300 0.122 0.000 2.089 267 Y HA -0.159 4.392 4.550 0.001 0.000 0.282 267 Y C 2.275 178.192 175.900 0.028 0.000 1.139 267 Y CA 2.015 60.226 58.100 0.185 0.000 1.123 267 Y CB -0.797 37.726 38.460 0.104 0.000 0.980 267 Y HN 0.153 nan 8.280 nan 0.000 0.493 268 E N -0.420 119.748 120.200 -0.053 0.000 2.108 268 E HA -0.232 4.118 4.350 0.001 0.000 0.203 268 E C 2.423 178.854 176.600 -0.283 0.000 1.022 268 E CA 1.825 58.104 56.400 -0.202 0.000 0.823 268 E CB -0.904 28.700 29.700 -0.160 0.000 0.744 268 E HN 0.622 nan 8.360 nan 0.000 0.456 269 G N 0.214 108.874 108.800 -0.233 0.000 2.421 269 G HA2 -0.275 3.685 3.960 0.001 0.000 0.217 269 G HA3 -0.275 3.685 3.960 0.001 0.000 0.217 269 G C 1.361 176.133 174.900 -0.214 0.000 1.143 269 G CA 0.795 45.741 45.100 -0.257 0.000 0.784 269 G HN 0.199 nan 8.290 nan 0.000 0.541 270 D N 0.838 121.132 120.400 -0.177 0.000 2.104 270 D HA -0.092 4.548 4.640 0.001 0.000 0.194 270 D C 2.503 178.720 176.300 -0.138 0.000 0.994 270 D CA 0.735 54.656 54.000 -0.131 0.000 0.830 270 D CB -0.209 40.583 40.800 -0.014 0.000 0.959 270 D HN 0.353 nan 8.370 nan 0.000 0.452 271 I N -0.137 120.308 120.570 -0.209 0.000 2.133 271 I HA -0.244 3.926 4.170 0.001 0.000 0.238 271 I C 2.377 178.415 176.117 -0.132 0.000 1.074 271 I CA 0.772 61.957 61.300 -0.193 0.000 1.342 271 I CB -0.193 37.633 38.000 -0.290 0.000 1.053 271 I HN 0.043 nan 8.210 nan 0.000 0.404 272 M N 0.528 120.016 119.600 -0.187 0.000 2.229 272 M HA -0.123 4.358 4.480 0.001 0.000 0.264 272 M C 2.675 178.922 176.300 -0.088 0.000 1.063 272 M CA 1.743 56.949 55.300 -0.157 0.000 1.114 272 M CB -1.499 30.839 32.600 -0.437 0.000 1.387 272 M HN 0.403 nan 8.290 nan 0.000 0.420 273 S N 0.432 116.059 115.700 -0.121 0.000 2.353 273 S HA -0.179 4.292 4.470 0.001 0.000 0.222 273 S C 1.619 176.210 174.600 -0.015 0.000 1.035 273 S CA 1.527 59.683 58.200 -0.073 0.000 1.025 273 S CB -0.620 62.518 63.200 -0.103 0.000 0.902 273 S HN 0.374 nan 8.310 nan 0.000 0.440 274 D N 1.140 121.529 120.400 -0.019 0.000 2.117 274 D HA -0.038 4.602 4.640 0.001 0.000 0.198 274 D C 1.918 178.254 176.300 0.059 0.000 0.982 274 D CA 1.277 55.286 54.000 0.016 0.000 0.828 274 D CB -0.367 40.435 40.800 0.002 0.000 0.967 274 D HN 0.472 nan 8.370 nan 0.000 0.464 275 M N -0.054 119.583 119.600 0.061 0.000 2.099 275 M HA -0.171 4.309 4.480 0.001 0.000 0.262 275 M C 1.755 178.177 176.300 0.203 0.000 1.067 275 M CA 1.306 56.673 55.300 0.112 0.000 1.124 275 M CB 0.076 32.740 32.600 0.107 0.000 1.353 275 M HN -0.114 nan 8.290 nan 0.000 0.410 276 I N 0.893 121.600 120.570 0.229 0.000 2.315 276 I HA -0.135 4.036 4.170 0.001 0.000 0.248 276 I C 2.644 179.000 176.117 0.399 0.000 1.117 276 I CA 1.379 62.889 61.300 0.350 0.000 1.404 276 I CB -1.103 37.045 38.000 0.247 0.000 1.071 276 I HN 0.344 nan 8.210 nan 0.000 0.419 277 A N -0.721 122.241 122.820 0.237 0.000 1.908 277 A HA -0.280 4.040 4.320 0.001 0.000 0.218 277 A C 2.561 180.276 177.584 0.218 0.000 1.181 277 A CA 2.327 54.484 52.037 0.200 0.000 0.627 277 A CB -1.134 17.914 19.000 0.080 0.000 0.818 277 A HN 0.408 nan 8.150 nan 0.000 0.445 278 S N -0.648 115.160 115.700 0.181 0.000 2.368 278 S HA -0.050 4.420 4.470 0.001 0.000 0.225 278 S C 2.035 176.734 174.600 0.165 0.000 1.030 278 S CA 1.707 59.998 58.200 0.150 0.000 0.999 278 S CB -0.723 62.550 63.200 0.121 0.000 0.844 278 S HN 0.739 nan 8.310 nan 0.000 0.459 279 G N -0.647 108.287 108.800 0.224 0.000 2.470 279 G HA2 -0.113 3.848 3.960 0.001 0.000 0.220 279 G HA3 -0.113 3.848 3.960 0.001 0.000 0.220 279 G C 1.038 175.996 174.900 0.096 0.000 1.121 279 G CA 0.548 45.718 45.100 0.117 0.000 0.766 279 G HN 0.575 nan 8.290 nan 0.000 0.553 280 F N 0.418 120.541 119.950 0.289 0.000 2.569 280 F HA 0.342 4.869 4.527 0.000 0.000 0.295 280 F C 1.945 177.728 175.800 -0.029 0.000 1.115 280 F CA 0.922 59.025 58.000 0.171 0.000 1.450 280 F CB 0.604 39.666 39.000 0.104 0.000 1.107 280 F HN 0.388 nan 8.300 nan 0.000 0.563 281 G N -0.599 108.200 108.800 -0.003 0.000 2.214 281 G HA2 -0.137 3.823 3.960 0.001 0.000 0.200 281 G HA3 -0.137 3.823 3.960 0.001 0.000 0.200 281 G C -0.513 173.863 174.900 -0.873 0.000 1.126 281 G CA -0.198 44.578 45.100 -0.539 0.000 1.284 281 G HN 0.184 nan 8.290 nan 0.000 0.493 282 S N 0.367 115.450 115.700 -1.029 0.000 2.513 282 S HA 0.460 4.930 4.470 0.001 0.000 0.276 282 S C 1.478 175.938 174.600 -0.234 0.000 1.254 282 S CA 0.425 58.255 58.200 -0.616 0.000 1.053 282 S CB 1.189 64.115 63.200 -0.457 0.000 0.958 282 S HN 1.583 nan 8.310 nan 0.000 0.491 283 L N 6.055 127.216 121.223 -0.105 0.000 2.349 283 L HA 0.130 4.470 4.340 0.001 0.000 0.220 283 L C 2.051 178.910 176.870 -0.019 0.000 1.130 283 L CA 2.284 57.102 54.840 -0.036 0.000 0.791 283 L CB -0.839 41.226 42.059 0.010 0.000 0.918 283 L HN 0.853 nan 8.230 nan 0.000 0.444 284 G N -0.259 108.516 108.800 -0.042 0.000 2.470 284 G HA2 -0.151 3.810 3.960 0.001 0.000 0.220 284 G HA3 -0.151 3.810 3.960 0.001 0.000 0.220 284 G C 1.196 176.064 174.900 -0.052 0.000 1.121 284 G CA 0.693 45.782 45.100 -0.019 0.000 0.766 284 G HN 0.438 nan 8.290 nan 0.000 0.553 285 L N 0.096 121.252 121.223 -0.111 0.000 2.912 285 L HA 0.458 4.798 4.340 0.001 0.000 0.240 285 L C 0.064 176.834 176.870 -0.167 0.000 1.262 285 L CA -0.456 54.285 54.840 -0.165 0.000 1.058 285 L CB 0.329 42.283 42.059 -0.176 0.000 1.383 285 L HN 0.106 nan 8.230 nan 0.000 0.512 286 M N 1.462 120.997 119.600 -0.109 0.000 2.072 286 M HA 0.287 4.768 4.480 0.001 0.000 0.331 286 M C 0.424 176.684 176.300 -0.068 0.000 1.004 286 M CA -0.488 54.752 55.300 -0.101 0.000 0.952 286 M CB 1.104 33.662 32.600 -0.070 0.000 1.511 286 M HN 0.152 nan 8.290 nan 0.000 0.422 287 T N 1.300 115.825 114.554 -0.049 0.000 2.849 287 T HA 0.752 5.103 4.350 0.001 0.000 0.284 287 T C -0.158 174.563 174.700 0.034 0.000 1.004 287 T CA -0.721 61.404 62.100 0.041 0.000 1.021 287 T CB 1.183 70.132 68.868 0.136 0.000 1.013 287 T HN 0.687 nan 8.240 nan 0.000 0.527 288 S N 0.183 115.924 115.700 0.069 0.000 2.566 288 S HA 0.599 5.070 4.470 0.001 0.000 0.273 288 S C -1.632 172.980 174.600 0.020 0.000 1.157 288 S CA -0.730 57.482 58.200 0.021 0.000 0.938 288 S CB 1.050 64.232 63.200 -0.030 0.000 1.087 288 S HN 0.877 nan 8.310 nan 0.000 0.474 289 V N 4.850 124.752 119.914 -0.019 0.000 2.733 289 V HA 0.544 4.664 4.120 0.001 0.000 0.306 289 V C -0.486 175.576 176.094 -0.053 0.000 1.084 289 V CA -0.826 61.389 62.300 -0.140 0.000 0.905 289 V CB 1.681 33.408 31.823 -0.160 0.000 1.010 289 V HN 0.883 nan 8.190 nan 0.000 0.424 290 L N 5.354 126.505 121.223 -0.119 0.000 2.265 290 L HA 0.738 5.078 4.340 0.001 0.000 0.288 290 L C -0.753 176.044 176.870 -0.121 0.000 1.058 290 L CA -0.132 54.662 54.840 -0.078 0.000 0.809 290 L CB 1.201 43.203 42.059 -0.093 0.000 1.179 290 L HN 0.553 nan 8.230 nan 0.000 0.429 291 V N 3.695 123.597 119.914 -0.021 0.000 2.667 291 V HA 0.562 4.682 4.120 0.001 0.000 0.308 291 V C 0.156 176.168 176.094 -0.136 0.000 1.048 291 V CA -0.477 61.653 62.300 -0.284 0.000 0.928 291 V CB 1.805 33.430 31.823 -0.329 0.000 1.004 291 V HN 0.904 nan 8.190 nan 0.000 0.444 292 S N 3.336 118.905 115.700 -0.217 0.000 2.681 292 S HA 0.557 5.027 4.470 0.001 0.000 0.299 292 S C -2.112 172.417 174.600 -0.119 0.000 1.113 292 S CA -1.593 56.533 58.200 -0.122 0.000 1.013 292 S CB 1.957 65.093 63.200 -0.106 0.000 1.076 292 S HN 0.457 nan 8.310 nan 0.000 0.534 293 P HA -0.028 nan 4.420 nan 0.000 0.218 293 P C 0.457 177.703 177.300 -0.090 0.000 1.148 293 P CA 1.097 64.136 63.100 -0.100 0.000 0.822 293 P CB 0.014 31.652 31.700 -0.104 0.000 0.784 294 D N -2.125 118.226 120.400 -0.081 0.000 2.348 294 D HA 0.105 4.745 4.640 0.001 0.000 0.211 294 D C 1.411 177.690 176.300 -0.034 0.000 0.998 294 D CA 1.024 54.989 54.000 -0.058 0.000 0.873 294 D CB 0.039 40.804 40.800 -0.058 0.000 0.925 294 D HN 0.165 nan 8.370 nan 0.000 0.524 295 G N 1.174 109.940 108.800 -0.057 0.000 2.143 295 G HA2 -0.216 3.745 3.960 0.001 0.000 0.175 295 G HA3 -0.216 3.745 3.960 0.001 0.000 0.175 295 G C 0.396 175.320 174.900 0.039 0.000 1.004 295 G CA 0.192 45.284 45.100 -0.013 0.000 0.671 295 G HN 0.349 nan 8.290 nan 0.000 0.512 296 V N -1.240 118.649 119.914 -0.041 0.000 2.775 296 V HA 0.823 4.943 4.120 0.001 0.000 0.299 296 V C -0.109 175.928 176.094 -0.094 0.000 1.062 296 V CA -0.970 61.356 62.300 0.044 0.000 1.063 296 V CB 0.965 32.806 31.823 0.030 0.000 0.994 296 V HN 0.371 nan 8.190 nan 0.000 0.483 297 Y N 2.228 122.555 120.300 0.046 0.000 2.425 297 Y HA 0.654 5.204 4.550 0.001 0.000 0.344 297 Y C 0.105 175.999 175.900 -0.010 0.000 0.969 297 Y CA -0.680 57.410 58.100 -0.018 0.000 1.052 297 Y CB 1.966 40.463 38.460 0.061 0.000 1.215 297 Y HN 0.826 nan 8.280 nan 0.000 0.451 298 E N 3.525 123.704 120.200 -0.036 0.000 2.244 298 E HA 0.396 4.747 4.350 0.001 0.000 0.260 298 E C -1.939 174.597 176.600 -0.107 0.000 0.884 298 E CA -0.556 55.851 56.400 0.012 0.000 0.777 298 E CB 0.881 30.577 29.700 -0.008 0.000 1.197 298 E HN 0.487 nan 8.360 nan 0.000 0.416 299 F N 3.233 123.231 119.950 0.080 0.000 2.408 299 F HA 0.328 4.856 4.527 0.001 0.000 0.344 299 F C 0.419 176.255 175.800 0.060 0.000 1.112 299 F CA -0.289 57.759 58.000 0.081 0.000 1.096 299 F CB 1.228 40.267 39.000 0.066 0.000 1.129 299 F HN 0.375 nan 8.300 nan 0.000 0.486 300 E N 1.333 121.650 120.200 0.196 0.000 2.413 300 E HA 0.790 5.140 4.350 0.001 0.000 0.277 300 E C -1.506 175.137 176.600 0.072 0.000 0.958 300 E CA -1.548 54.920 56.400 0.114 0.000 0.779 300 E CB 1.640 31.345 29.700 0.008 0.000 1.278 300 E HN 0.559 nan 8.360 nan 0.000 0.456 301 A N 0.807 123.620 122.820 -0.011 0.000 2.366 301 A HA 0.532 4.852 4.320 0.001 0.000 0.249 301 A C 0.971 178.416 177.584 -0.233 0.000 1.084 301 A CA 0.253 52.175 52.037 -0.192 0.000 0.794 301 A CB 0.515 19.171 19.000 -0.573 0.000 1.034 301 A HN 0.830 nan 8.150 nan 0.000 0.491 302 A N 0.637 123.338 122.820 -0.198 0.000 2.016 302 A HA 0.195 4.515 4.320 0.001 0.000 0.217 302 A C 1.037 178.566 177.584 -0.092 0.000 1.162 302 A CA 1.352 53.319 52.037 -0.116 0.000 0.662 302 A CB -0.904 18.058 19.000 -0.064 0.000 0.812 302 A HN 1.122 nan 8.150 nan 0.000 0.450 303 H N -1.770 117.293 119.070 -0.012 0.000 2.639 303 H HA 0.605 5.161 4.556 0.000 0.000 0.373 303 H C 0.850 176.160 175.328 -0.031 0.000 1.372 303 H CA -0.665 55.368 56.048 -0.026 0.000 1.448 303 H CB -0.152 29.589 29.762 -0.034 0.000 1.544 303 H HN 0.103 nan 8.280 nan 0.000 0.615 304 G N -1.284 107.663 108.800 0.244 0.000 2.630 304 G HA2 0.249 4.209 3.960 0.001 0.000 0.223 304 G HA3 0.249 4.209 3.960 0.001 0.000 0.223 304 G C 0.749 175.733 174.900 0.139 0.000 1.434 304 G CA -0.161 45.015 45.100 0.127 0.000 1.057 304 G HN 0.938 nan 8.290 nan 0.000 0.570 305 T N -2.734 111.826 114.554 0.011 0.000 3.100 305 T HA 0.128 4.478 4.350 0.001 0.000 0.253 305 T C 0.761 175.405 174.700 -0.094 0.000 1.118 305 T CA 0.602 62.672 62.100 -0.049 0.000 1.058 305 T CB -0.334 68.470 68.868 -0.106 0.000 0.953 305 T HN 1.349 nan 8.240 nan 0.000 0.515 306 V N 2.650 122.504 119.914 -0.101 0.000 6.029 306 V HA -0.317 3.804 4.120 0.001 0.000 0.242 306 V C 1.823 177.875 176.094 -0.070 0.000 0.637 306 V CA 0.955 63.176 62.300 -0.132 0.000 0.603 306 V CB -2.822 28.842 31.823 -0.265 0.000 0.423 306 V HN 0.822 nan 8.190 nan 0.000 0.520 307 R N 1.569 122.017 120.500 -0.087 0.000 2.091 307 R HA -0.133 4.207 4.340 0.001 0.000 0.238 307 R C 2.019 178.134 176.300 -0.309 0.000 1.136 307 R CA 1.876 57.833 56.100 -0.237 0.000 0.959 307 R CB -0.230 29.962 30.300 -0.180 0.000 0.856 307 R HN 0.605 nan 8.270 nan 0.000 0.437 308 R N 0.032 120.543 120.500 0.019 0.000 2.096 308 R HA -0.090 4.250 4.340 0.001 0.000 0.235 308 R C 2.261 178.702 176.300 0.236 0.000 1.127 308 R CA 1.769 57.995 56.100 0.210 0.000 0.968 308 R CB -0.388 30.053 30.300 0.234 0.000 0.861 308 R HN 0.581 nan 8.270 nan 0.000 0.440 309 H N -1.605 117.484 119.070 0.032 0.000 2.363 309 H HA -0.151 4.406 4.556 0.001 0.000 0.301 309 H C 1.877 177.265 175.328 0.100 0.000 1.074 309 H CA 1.276 57.357 56.048 0.055 0.000 1.354 309 H CB -0.031 29.740 29.762 0.015 0.000 1.397 309 H HN 0.197 nan 8.280 nan 0.000 0.516 310 Y N 1.245 121.567 120.300 0.037 0.000 2.165 310 Y HA -0.318 4.233 4.550 0.001 0.000 0.286 310 Y C 1.879 177.864 175.900 0.140 0.000 1.155 310 Y CA 1.465 59.576 58.100 0.018 0.000 1.164 310 Y CB -0.709 37.672 38.460 -0.132 0.000 0.978 310 Y HN 0.180 nan 8.280 nan 0.000 0.513 311 Y N -0.434 119.935 120.300 0.115 0.000 2.181 311 Y HA -0.235 4.315 4.550 0.000 0.000 0.288 311 Y C 2.649 178.530 175.900 -0.033 0.000 1.146 311 Y CA 1.242 59.337 58.100 -0.009 0.000 1.164 311 Y CB -0.330 38.165 38.460 0.059 0.000 0.982 311 Y HN -0.047 nan 8.280 nan 0.000 0.515 312 R N -0.604 119.998 120.500 0.170 0.000 2.091 312 R HA -0.243 4.097 4.340 0.001 0.000 0.238 312 R C 2.165 178.504 176.300 0.065 0.000 1.136 312 R CA 1.950 58.102 56.100 0.086 0.000 0.959 312 R CB -0.883 29.442 30.300 0.043 0.000 0.856 312 R HN 0.426 nan 8.270 nan 0.000 0.437 313 Y N 1.789 122.060 120.300 -0.048 0.000 2.151 313 Y HA -0.233 4.317 4.550 0.000 0.000 0.284 313 Y C 1.865 177.702 175.900 -0.105 0.000 1.166 313 Y CA 1.614 59.676 58.100 -0.063 0.000 1.163 313 Y CB -0.315 38.118 38.460 -0.045 0.000 0.974 313 Y HN -0.032 nan 8.280 nan 0.000 0.511 314 L N -0.046 121.010 121.223 -0.278 0.000 2.217 314 L HA -0.137 4.203 4.340 0.001 0.000 0.211 314 L C 2.140 178.894 176.870 -0.192 0.000 1.107 314 L CA 0.936 55.577 54.840 -0.331 0.000 0.783 314 L CB -0.465 41.447 42.059 -0.246 0.000 0.919 314 L HN 0.059 nan 8.230 nan 0.000 0.442 315 K N 0.359 120.694 120.400 -0.107 0.000 2.486 315 K HA 0.095 4.416 4.320 0.001 0.000 0.194 315 K C 1.291 177.846 176.600 -0.075 0.000 1.033 315 K CA 0.855 57.101 56.287 -0.068 0.000 1.004 315 K CB 0.202 32.687 32.500 -0.025 0.000 0.798 315 K HN 0.394 nan 8.250 nan 0.000 0.495 316 G N 1.678 110.412 108.800 -0.110 0.000 2.144 316 G HA2 -0.223 3.737 3.960 0.001 0.000 0.218 316 G HA3 -0.223 3.737 3.960 0.001 0.000 0.218 316 G C -0.330 174.548 174.900 -0.037 0.000 0.988 316 G CA -0.196 44.848 45.100 -0.093 0.000 0.659 316 G HN 0.366 nan 8.290 nan 0.000 0.522 317 E N 0.319 120.511 120.200 -0.013 0.000 2.319 317 E HA 0.499 4.849 4.350 0.001 0.000 0.268 317 E C 0.219 176.852 176.600 0.055 0.000 1.050 317 E CA -0.418 55.993 56.400 0.018 0.000 0.878 317 E CB 0.956 30.666 29.700 0.016 0.000 1.066 317 E HN 0.274 nan 8.360 nan 0.000 0.406 318 K N 1.223 121.659 120.400 0.059 0.000 2.143 318 K HA 0.242 4.562 4.320 0.001 0.000 0.272 318 K C -0.105 176.535 176.600 0.067 0.000 1.001 318 K CA -0.362 55.978 56.287 0.088 0.000 0.915 318 K CB 1.256 33.807 32.500 0.085 0.000 1.047 318 K HN 0.531 nan 8.250 nan 0.000 0.458 319 T N -2.266 112.334 114.554 0.076 0.000 2.942 319 T HA 0.250 4.600 4.350 0.001 0.000 0.289 319 T C 0.035 174.785 174.700 0.083 0.000 1.044 319 T CA -0.900 61.203 62.100 0.004 0.000 1.023 319 T CB 1.689 70.526 68.868 -0.053 0.000 1.123 319 T HN 0.272 nan 8.240 nan 0.000 0.512 320 S N 1.246 116.988 115.700 0.070 0.000 2.835 320 S HA 0.369 4.839 4.470 0.001 0.000 0.194 320 S C -0.082 174.587 174.600 0.113 0.000 1.364 320 S CA -0.703 57.556 58.200 0.098 0.000 1.167 320 S CB -1.151 62.072 63.200 0.038 0.000 1.223 320 S HN 0.793 nan 8.310 nan 0.000 0.512 321 T N 3.173 117.820 114.554 0.154 0.000 2.897 321 T HA 0.229 4.579 4.350 0.001 0.000 0.294 321 T C 0.126 174.790 174.700 -0.060 0.000 1.004 321 T CA -0.472 61.668 62.100 0.067 0.000 1.106 321 T CB 0.510 69.432 68.868 0.090 0.000 0.949 321 T HN 0.403 nan 8.240 nan 0.000 0.520 322 N N 3.647 122.259 118.700 -0.147 0.000 2.406 322 N HA 0.227 4.968 4.740 0.001 0.000 0.251 322 N C -1.632 173.841 175.510 -0.062 0.000 1.069 322 N CA -2.231 50.704 53.050 -0.191 0.000 0.947 322 N CB 1.303 39.672 38.487 -0.197 0.000 1.111 322 N HN 0.290 nan 8.380 nan 0.000 0.497 323 P HA 0.097 nan 4.420 nan 0.000 0.255 323 P C 0.834 178.271 177.300 0.229 0.000 1.248 323 P CA 0.248 63.447 63.100 0.166 0.000 0.807 323 P CB 0.443 32.269 31.700 0.209 0.000 1.150 324 T N 0.675 115.327 114.554 0.164 0.000 2.635 324 T HA -0.180 4.170 4.350 0.001 0.000 0.267 324 T C 1.987 176.824 174.700 0.228 0.000 1.040 324 T CA 2.142 64.374 62.100 0.220 0.000 1.156 324 T CB -0.777 68.131 68.868 0.066 0.000 0.863 324 T HN 0.111 nan 8.240 nan 0.000 0.430 325 A N 1.286 124.198 122.820 0.154 0.000 1.908 325 A HA -0.130 4.191 4.320 0.001 0.000 0.218 325 A C 2.630 180.365 177.584 0.252 0.000 1.181 325 A CA 2.157 54.279 52.037 0.142 0.000 0.627 325 A CB -0.985 18.065 19.000 0.084 0.000 0.818 325 A HN 0.455 nan 8.150 nan 0.000 0.445 326 S N -0.068 115.821 115.700 0.315 0.000 2.353 326 S HA -0.173 4.297 4.470 0.001 0.000 0.222 326 S C 1.820 176.668 174.600 0.414 0.000 1.035 326 S CA 1.660 60.101 58.200 0.401 0.000 1.025 326 S CB -0.577 62.888 63.200 0.442 0.000 0.902 326 S HN 0.535 nan 8.310 nan 0.000 0.440 327 I N 0.331 121.108 120.570 0.346 0.000 2.208 327 I HA -0.205 3.965 4.170 0.001 0.000 0.245 327 I C 1.803 178.077 176.117 0.261 0.000 1.097 327 I CA 1.380 62.839 61.300 0.264 0.000 1.363 327 I CB -0.370 37.766 38.000 0.227 0.000 1.051 327 I HN 0.186 nan 8.210 nan 0.000 0.413 328 F N 0.572 120.599 119.950 0.128 0.000 2.604 328 F HA -0.025 4.502 4.527 0.000 0.000 0.298 328 F C 2.362 178.234 175.800 0.120 0.000 1.131 328 F CA 0.819 58.874 58.000 0.092 0.000 1.457 328 F CB -0.639 38.409 39.000 0.080 0.000 1.095 328 F HN -0.010 nan 8.300 nan 0.000 0.574 329 A N -1.200 121.823 122.820 0.339 0.000 1.930 329 A HA -0.131 4.189 4.320 0.001 0.000 0.215 329 A C 1.938 179.576 177.584 0.091 0.000 1.176 329 A CA 0.893 53.098 52.037 0.280 0.000 0.632 329 A CB -1.106 18.080 19.000 0.310 0.000 0.819 329 A HN 0.468 nan 8.150 nan 0.000 0.445 330 W N 0.905 122.199 121.300 -0.011 0.000 2.379 330 W HA -0.142 4.519 4.660 0.001 0.000 0.307 330 W C 2.970 179.378 176.519 -0.185 0.000 1.200 330 W CA 2.531 59.806 57.345 -0.117 0.000 1.297 330 W CB -0.630 28.731 29.460 -0.166 0.000 1.140 330 W HN 0.479 nan 8.180 nan 0.000 0.507 331 T N -2.984 111.568 114.554 -0.004 0.000 2.777 331 T HA -0.082 4.268 4.350 0.001 0.000 0.266 331 T C 2.082 176.601 174.700 -0.301 0.000 1.040 331 T CA 1.492 63.483 62.100 -0.182 0.000 1.141 331 T CB -1.324 67.324 68.868 -0.367 0.000 0.868 331 T HN 0.180 nan 8.240 nan 0.000 0.444 332 G N 1.693 110.274 108.800 -0.366 0.000 2.513 332 G HA2 -0.110 3.850 3.960 0.001 0.000 0.219 332 G HA3 -0.110 3.850 3.960 0.001 0.000 0.219 332 G C 1.941 175.900 174.900 -1.568 0.000 1.160 332 G CA 1.290 45.904 45.100 -0.810 0.000 0.767 332 G HN 0.810 nan 8.290 nan 0.000 0.571 333 A N 0.407 122.472 122.820 -1.259 0.000 1.898 333 A HA 0.111 4.432 4.320 0.001 0.000 0.216 333 A C 2.436 179.797 177.584 -0.372 0.000 1.181 333 A CA 1.317 52.888 52.037 -0.778 0.000 0.620 333 A CB -0.307 18.473 19.000 -0.367 0.000 0.819 333 A HN 0.388 nan 8.150 nan 0.000 0.442 334 I N -1.074 119.350 120.570 -0.243 0.000 2.202 334 I HA -0.226 3.945 4.170 0.001 0.000 0.242 334 I C 2.704 178.755 176.117 -0.110 0.000 1.091 334 I CA 1.576 62.827 61.300 -0.081 0.000 1.368 334 I CB -0.278 37.755 38.000 0.055 0.000 1.058 334 I HN 0.363 nan 8.210 nan 0.000 0.410 335 R N 1.289 121.680 120.500 -0.182 0.000 2.080 335 R HA -0.265 4.075 4.340 0.001 0.000 0.236 335 R C 2.359 178.564 176.300 -0.157 0.000 1.137 335 R CA 1.970 57.976 56.100 -0.157 0.000 0.943 335 R CB -0.167 30.026 30.300 -0.178 0.000 0.846 335 R HN 0.017 nan 8.270 nan 0.000 0.431 336 K N 0.792 121.057 120.400 -0.225 0.000 2.044 336 K HA -0.217 4.103 4.320 0.001 0.000 0.210 336 K C 2.105 178.636 176.600 -0.114 0.000 1.049 336 K CA 2.002 58.175 56.287 -0.191 0.000 0.927 336 K CB -0.350 32.044 32.500 -0.176 0.000 0.713 336 K HN 0.033 nan 8.250 nan 0.000 0.443 337 R N 0.049 120.500 120.500 -0.083 0.000 2.115 337 R HA 0.036 4.377 4.340 0.001 0.000 0.230 337 R C 2.130 178.415 176.300 -0.024 0.000 1.111 337 R CA 1.962 58.046 56.100 -0.027 0.000 0.976 337 R CB -1.170 29.126 30.300 -0.007 0.000 0.870 337 R HN 0.352 nan 8.270 nan 0.000 0.445 338 G N 0.893 109.669 108.800 -0.040 0.000 2.404 338 G HA2 -0.297 3.663 3.960 0.001 0.000 0.215 338 G HA3 -0.297 3.663 3.960 0.001 0.000 0.215 338 G C 1.170 176.052 174.900 -0.031 0.000 1.174 338 G CA 0.797 45.881 45.100 -0.027 0.000 0.780 338 G HN 0.660 nan 8.290 nan 0.000 0.537 339 E N 0.265 120.436 120.200 -0.049 0.000 2.274 339 E HA 0.052 4.402 4.350 0.001 0.000 0.194 339 E C 2.322 178.901 176.600 -0.036 0.000 0.996 339 E CA 0.290 56.661 56.400 -0.047 0.000 0.840 339 E CB -0.301 29.359 29.700 -0.067 0.000 0.772 339 E HN 0.447 nan 8.360 nan 0.000 0.491 340 L N 1.200 122.404 121.223 -0.032 0.000 2.072 340 L HA -0.116 4.224 4.340 0.001 0.000 0.205 340 L C 1.890 178.761 176.870 0.000 0.000 1.079 340 L CA 1.196 56.029 54.840 -0.012 0.000 0.752 340 L CB -0.234 41.826 42.059 0.002 0.000 0.906 340 L HN 0.070 nan 8.230 nan 0.000 0.436 341 D N 0.133 120.535 120.400 0.003 0.000 2.103 341 D HA -0.038 4.602 4.640 0.001 0.000 0.199 341 D C 1.434 177.734 176.300 0.000 0.000 0.978 341 D CA 1.498 55.503 54.000 0.007 0.000 0.829 341 D CB -0.071 40.735 40.800 0.011 0.000 0.981 341 D HN 0.351 nan 8.370 nan 0.000 0.464 342 G N 0.652 109.448 108.800 -0.006 0.000 2.327 342 G HA2 -0.145 3.815 3.960 0.001 0.000 0.159 342 G HA3 -0.145 3.815 3.960 0.001 0.000 0.159 342 G C 0.006 174.901 174.900 -0.007 0.000 1.056 342 G CA 0.149 45.244 45.100 -0.008 0.000 0.751 342 G HN 0.350 nan 8.290 nan 0.000 0.488 343 T N -0.482 114.067 114.554 -0.008 0.000 3.154 343 T HA 0.636 4.987 4.350 0.001 0.000 0.381 343 T C -2.172 172.524 174.700 -0.007 0.000 1.368 343 T CA -1.843 60.254 62.100 -0.006 0.000 1.155 343 T CB 2.264 71.130 68.868 -0.003 0.000 1.120 343 T HN 0.144 nan 8.240 nan 0.000 0.570 344 P HA 0.336 nan 4.420 nan 0.000 0.225 344 P C 0.052 177.351 177.300 -0.002 0.000 1.813 344 P CA 0.049 63.144 63.100 -0.008 0.000 1.013 344 P CB 0.320 32.014 31.700 -0.011 0.000 1.961 345 E N -0.287 119.916 120.200 0.006 0.000 2.521 345 E HA -0.017 4.333 4.350 0.001 0.000 0.199 345 E C 1.190 177.815 176.600 0.041 0.000 1.006 345 E CA 0.126 56.536 56.400 0.017 0.000 1.630 345 E CB -0.147 29.557 29.700 0.007 0.000 2.725 345 E HN -0.133 nan 8.360 nan 0.000 1.103 346 V N 1.277 121.209 119.914 0.029 0.000 2.261 346 V HA -0.332 3.789 4.120 0.001 0.000 0.246 346 V C 2.306 178.437 176.094 0.063 0.000 1.047 346 V CA 1.981 64.310 62.300 0.049 0.000 1.015 346 V CB -0.661 31.174 31.823 0.019 0.000 0.642 346 V HN 0.543 nan 8.190 nan 0.000 0.446 347 C N 0.097 119.405 119.300 0.013 0.000 2.413 347 C HA -0.181 4.280 4.460 0.001 0.000 0.276 347 C C 2.695 177.672 174.990 -0.021 0.000 1.248 347 C CA 1.203 60.209 59.018 -0.020 0.000 1.742 347 C CB -1.151 26.569 27.740 -0.034 0.000 2.017 347 C HN 0.636 nan 8.230 nan 0.000 0.481 348 E N -0.323 119.880 120.200 0.004 0.000 2.150 348 E HA -0.197 4.153 4.350 0.001 0.000 0.193 348 E C 1.807 178.410 176.600 0.004 0.000 0.985 348 E CA 1.129 57.526 56.400 -0.004 0.000 0.814 348 E CB -0.270 29.437 29.700 0.010 0.000 0.752 348 E HN 0.764 nan 8.360 nan 0.000 0.466 349 F N 1.596 121.494 119.950 -0.086 0.000 2.163 349 F HA -0.055 4.472 4.527 0.000 0.000 0.297 349 F C 2.219 177.937 175.800 -0.136 0.000 1.094 349 F CA 1.181 59.116 58.000 -0.109 0.000 1.290 349 F CB -0.315 38.633 39.000 -0.087 0.000 1.017 349 F HN -0.065 nan 8.300 nan 0.000 0.483 350 A N 0.248 122.961 122.820 -0.178 0.000 1.908 350 A HA -0.232 4.088 4.320 0.001 0.000 0.218 350 A C 1.921 179.282 177.584 -0.371 0.000 1.181 350 A CA 2.204 54.062 52.037 -0.299 0.000 0.627 350 A CB -1.084 17.820 19.000 -0.161 0.000 0.818 350 A HN 0.458 nan 8.150 nan 0.000 0.445 351 D N -0.373 119.871 120.400 -0.260 0.000 2.097 351 D HA -0.100 4.540 4.640 0.001 0.000 0.195 351 D C 1.988 178.127 176.300 -0.268 0.000 0.989 351 D CA 1.400 55.267 54.000 -0.222 0.000 0.827 351 D CB -0.250 40.470 40.800 -0.133 0.000 0.966 351 D HN 0.481 nan 8.370 nan 0.000 0.456 352 K N -0.117 120.099 120.400 -0.306 0.000 2.057 352 K HA -0.100 4.221 4.320 0.001 0.000 0.207 352 K C 2.000 178.365 176.600 -0.392 0.000 1.049 352 K CA 0.428 56.535 56.287 -0.300 0.000 0.931 352 K CB -0.197 32.147 32.500 -0.260 0.000 0.714 352 K HN 0.053 nan 8.250 nan 0.000 0.440 353 L N 2.030 122.881 121.223 -0.619 0.000 2.056 353 L HA -0.140 4.200 4.340 0.001 0.000 0.207 353 L C 1.819 178.426 176.870 -0.438 0.000 1.078 353 L CA 1.767 56.255 54.840 -0.587 0.000 0.749 353 L CB -0.332 41.241 42.059 -0.809 0.000 0.901 353 L HN 0.130 nan 8.230 nan 0.000 0.433 354 E N -0.402 119.477 120.200 -0.535 0.000 2.058 354 E HA -0.273 4.078 4.350 0.001 0.000 0.194 354 E C 2.118 178.627 176.600 -0.152 0.000 0.997 354 E CA 1.655 57.690 56.400 -0.608 0.000 0.801 354 E CB -0.125 29.149 29.700 -0.710 0.000 0.746 354 E HN 0.475 nan 8.360 nan 0.000 0.450 355 K N 0.177 120.489 120.400 -0.148 0.000 2.211 355 K HA -0.059 4.261 4.320 0.001 0.000 0.203 355 K C 2.001 178.567 176.600 -0.055 0.000 1.050 355 K CA 0.816 57.067 56.287 -0.059 0.000 0.945 355 K CB 0.025 32.479 32.500 -0.077 0.000 0.732 355 K HN 0.059 nan 8.250 nan 0.000 0.451 356 A N 0.799 123.551 122.820 -0.113 0.000 1.897 356 A HA -0.090 4.230 4.320 0.001 0.000 0.215 356 A C 2.301 179.843 177.584 -0.070 0.000 1.181 356 A CA 1.109 53.081 52.037 -0.109 0.000 0.620 356 A CB -0.520 18.378 19.000 -0.169 0.000 0.821 356 A HN 0.044 nan 8.150 nan 0.000 0.443 357 V N 0.242 120.149 119.914 -0.012 0.000 2.287 357 V HA -0.292 3.828 4.120 0.001 0.000 0.248 357 V C 2.419 178.605 176.094 0.154 0.000 1.053 357 V CA 2.208 64.573 62.300 0.109 0.000 1.027 357 V CB -0.716 31.322 31.823 0.357 0.000 0.646 357 V HN 0.570 nan 8.190 nan 0.000 0.447 358 I N 0.417 121.089 120.570 0.170 0.000 2.286 358 I HA -0.209 3.961 4.170 0.001 0.000 0.248 358 I C 2.289 178.456 176.117 0.083 0.000 1.115 358 I CA 1.351 62.736 61.300 0.141 0.000 1.392 358 I CB -0.447 37.640 38.000 0.146 0.000 1.065 358 I HN 0.338 nan 8.210 nan 0.000 0.418 359 N N 0.141 118.864 118.700 0.039 0.000 2.188 359 N HA -0.113 4.627 4.740 0.001 0.000 0.184 359 N C 1.829 177.341 175.510 0.003 0.000 1.018 359 N CA 1.522 54.579 53.050 0.013 0.000 0.858 359 N CB -0.540 37.938 38.487 -0.015 0.000 0.989 359 N HN 0.295 nan 8.380 nan 0.000 0.426 360 T N 1.785 116.320 114.554 -0.031 0.000 2.622 360 T HA -0.044 4.307 4.350 0.001 0.000 0.266 360 T C 2.091 176.821 174.700 0.049 0.000 1.047 360 T CA 1.008 63.058 62.100 -0.083 0.000 1.159 360 T CB -0.357 68.300 68.868 -0.351 0.000 0.863 360 T HN 0.164 nan 8.240 nan 0.000 0.422 361 I N 1.023 121.686 120.570 0.156 0.000 2.163 361 I HA -0.187 3.983 4.170 0.001 0.000 0.243 361 I C 2.613 178.813 176.117 0.137 0.000 1.085 361 I CA 1.509 62.942 61.300 0.223 0.000 1.347 361 I CB -0.476 37.665 38.000 0.235 0.000 1.044 361 I HN 0.313 nan 8.210 nan 0.000 0.408 362 E N 0.415 120.674 120.200 0.098 0.000 2.338 362 E HA -0.152 4.198 4.350 0.001 0.000 0.197 362 E C 2.037 178.674 176.600 0.062 0.000 1.007 362 E CA 1.292 57.737 56.400 0.075 0.000 0.849 362 E CB -0.007 29.730 29.700 0.061 0.000 0.774 362 E HN 0.546 nan 8.360 nan 0.000 0.506 363 S N -1.349 114.385 115.700 0.057 0.000 2.593 363 S HA 0.180 4.650 4.470 0.001 0.000 0.217 363 S C 1.473 176.108 174.600 0.057 0.000 0.966 363 S CA 0.304 58.531 58.200 0.045 0.000 0.914 363 S CB 0.756 63.971 63.200 0.025 0.000 0.776 363 S HN 0.308 nan 8.310 nan 0.000 0.523 364 G N 0.194 109.044 108.800 0.082 0.000 2.163 364 G HA2 -0.203 3.757 3.960 0.001 0.000 0.213 364 G HA3 -0.203 3.757 3.960 0.001 0.000 0.213 364 G C -0.084 174.889 174.900 0.121 0.000 0.991 364 G CA -0.165 44.992 45.100 0.094 0.000 0.653 364 G HN 0.698 nan 8.290 nan 0.000 0.518 365 V N 2.551 122.549 119.914 0.139 0.000 2.339 365 V HA 0.613 4.733 4.120 0.001 0.000 0.261 365 V C 0.685 176.994 176.094 0.358 0.000 1.058 365 V CA 0.049 62.464 62.300 0.191 0.000 0.897 365 V CB 0.244 32.130 31.823 0.105 0.000 1.052 365 V HN 0.580 nan 8.190 nan 0.000 0.480 366 I N 1.853 122.617 120.570 0.324 0.000 2.892 366 I HA 0.847 5.018 4.170 0.001 0.000 0.306 366 I C 0.438 176.668 176.117 0.187 0.000 1.078 366 I CA -0.661 60.803 61.300 0.273 0.000 1.032 366 I CB 2.364 40.469 38.000 0.176 0.000 1.229 366 I HN 0.461 nan 8.210 nan 0.000 0.435 367 T N -0.674 113.835 114.554 -0.075 0.000 2.874 367 T HA 0.290 4.641 4.350 0.001 0.000 0.281 367 T C 0.784 175.434 174.700 -0.083 0.000 0.994 367 T CA -0.612 61.433 62.100 -0.092 0.000 1.015 367 T CB 1.657 70.357 68.868 -0.280 0.000 1.028 367 T HN 0.869 nan 8.240 nan 0.000 0.523 368 K N 0.687 120.935 120.400 -0.252 0.000 2.063 368 K HA -0.203 4.117 4.320 0.001 0.000 0.208 368 K C 1.876 178.356 176.600 -0.199 0.000 1.048 368 K CA 2.041 58.016 56.287 -0.521 0.000 0.928 368 K CB -0.401 31.569 32.500 -0.883 0.000 0.713 368 K HN 0.822 nan 8.250 nan 0.000 0.442 369 D N 0.696 121.031 120.400 -0.108 0.000 2.265 369 D HA -0.219 4.421 4.640 0.001 0.000 0.208 369 D C 1.833 178.223 176.300 0.150 0.000 0.977 369 D CA 1.070 55.077 54.000 0.011 0.000 0.871 369 D CB -0.287 40.506 40.800 -0.013 0.000 0.925 369 D HN 0.363 nan 8.370 nan 0.000 0.485 370 L N -0.306 120.978 121.223 0.101 0.000 2.209 370 L HA -0.035 4.305 4.340 0.001 0.000 0.207 370 L C 2.897 179.902 176.870 0.226 0.000 1.094 370 L CA 0.328 55.291 54.840 0.205 0.000 0.790 370 L CB -0.612 41.505 42.059 0.098 0.000 0.932 370 L HN 0.016 nan 8.230 nan 0.000 0.447 371 Q N 1.158 121.029 119.800 0.118 0.000 2.103 371 Q HA -0.232 4.108 4.340 0.001 0.000 0.213 371 Q C -0.661 175.352 176.000 0.021 0.000 1.008 371 Q CA 2.788 58.644 55.803 0.090 0.000 0.879 371 Q CB -0.812 27.982 28.738 0.094 0.000 0.946 371 Q HN 0.314 nan 8.270 nan 0.000 0.413 372 P HA -0.139 nan 4.420 nan 0.000 0.225 372 P C 0.251 177.296 177.300 -0.425 0.000 1.148 372 P CA 1.256 64.164 63.100 -0.320 0.000 0.779 372 P CB -0.083 31.290 31.700 -0.545 0.000 0.780 373 F N -0.193 119.771 119.950 0.023 0.000 2.678 373 F HA 0.083 4.610 4.527 0.000 0.000 0.291 373 F C 1.512 177.332 175.800 0.033 0.000 1.123 373 F CA 0.044 58.060 58.000 0.027 0.000 1.395 373 F CB -1.126 37.894 39.000 0.032 0.000 1.121 373 F HN -0.222 nan 8.300 nan 0.000 0.592 374 T N 0.301 114.974 114.554 0.199 0.000 2.946 374 T HA 0.159 4.509 4.350 0.001 0.000 0.311 374 T C -0.255 174.503 174.700 0.097 0.000 1.063 374 T CA -0.197 61.987 62.100 0.140 0.000 1.139 374 T CB 0.846 69.787 68.868 0.121 0.000 0.994 374 T HN 0.174 nan 8.240 nan 0.000 0.547 375 E N 3.340 123.592 120.200 0.087 0.000 2.265 375 E HA 0.308 4.659 4.350 0.001 0.000 0.262 375 E C -2.532 174.101 176.600 0.056 0.000 0.889 375 E CA -1.962 54.476 56.400 0.063 0.000 0.789 375 E CB 2.128 31.863 29.700 0.059 0.000 1.221 375 E HN 0.604 nan 8.360 nan 0.000 0.414 376 P HA 0.149 nan 4.420 nan 0.000 0.272 376 P C -2.508 174.821 177.300 0.048 0.000 1.223 376 P CA -1.276 61.849 63.100 0.041 0.000 0.784 376 P CB -0.300 31.420 31.700 0.034 0.000 0.923 377 P HA 0.064 nan 4.420 nan 0.000 0.266 377 P C -0.225 177.107 177.300 0.053 0.000 1.195 377 P CA 0.398 63.525 63.100 0.046 0.000 0.768 377 P CB 0.275 31.992 31.700 0.030 0.000 0.838 378 I N 3.311 123.923 120.570 0.070 0.000 2.315 378 I HA 0.088 4.259 4.170 0.001 0.000 0.291 378 I C 1.211 177.375 176.117 0.078 0.000 1.006 378 I CA -0.198 61.149 61.300 0.078 0.000 1.265 378 I CB 0.399 38.460 38.000 0.103 0.000 1.387 378 I HN 0.254 nan 8.210 nan 0.000 0.475 379 D N 4.287 124.720 120.400 0.055 0.000 2.117 379 D HA -0.100 4.540 4.640 0.001 0.000 0.197 379 D C 0.493 176.815 176.300 0.036 0.000 0.987 379 D CA 1.761 55.785 54.000 0.040 0.000 0.829 379 D CB 0.299 41.111 40.800 0.020 0.000 0.961 379 D HN 0.329 nan 8.370 nan 0.000 0.460 380 K N -0.242 120.176 120.400 0.030 0.000 2.340 380 K HA 0.383 4.703 4.320 0.001 0.000 0.244 380 K C -0.855 175.780 176.600 0.058 0.000 0.973 380 K CA -0.897 55.366 56.287 -0.041 0.000 0.828 380 K CB 1.852 34.304 32.500 -0.081 0.000 1.226 380 K HN 0.080 nan 8.250 nan 0.000 0.437 381 Y N -2.505 117.828 120.300 0.055 0.000 2.536 381 Y HA 0.720 5.271 4.550 0.001 0.000 0.347 381 Y C -0.335 175.611 175.900 0.078 0.000 1.000 381 Y CA -1.370 56.771 58.100 0.069 0.000 1.051 381 Y CB 0.863 39.358 38.460 0.058 0.000 1.259 381 Y HN 0.130 nan 8.280 nan 0.000 0.468 382 V N 2.379 122.483 119.914 0.317 0.000 2.713 382 V HA 0.462 4.583 4.120 0.001 0.000 0.307 382 V C 0.321 176.586 176.094 0.286 0.000 1.052 382 V CA -0.236 62.211 62.300 0.245 0.000 0.967 382 V CB 2.136 34.101 31.823 0.237 0.000 1.019 382 V HN 1.139 nan 8.190 nan 0.000 0.459 383 T N 2.139 116.827 114.554 0.224 0.000 2.726 383 T HA 0.139 4.490 4.350 0.001 0.000 0.294 383 T C 1.109 175.930 174.700 0.201 0.000 1.013 383 T CA 0.241 62.462 62.100 0.200 0.000 0.996 383 T CB 0.480 69.442 68.868 0.155 0.000 1.016 383 T HN 0.496 nan 8.240 nan 0.000 0.529 384 L N 0.879 122.201 121.223 0.165 0.000 1.970 384 L HA -0.073 4.267 4.340 0.001 0.000 0.212 384 L C 2.685 179.672 176.870 0.194 0.000 1.071 384 L CA 1.958 56.897 54.840 0.165 0.000 0.751 384 L CB -1.231 40.906 42.059 0.129 0.000 0.889 384 L HN 0.868 nan 8.230 nan 0.000 0.432 385 E N -0.474 119.819 120.200 0.156 0.000 2.097 385 E HA -0.282 4.068 4.350 0.001 0.000 0.196 385 E C 2.065 178.745 176.600 0.132 0.000 1.000 385 E CA 1.801 58.281 56.400 0.133 0.000 0.804 385 E CB -0.259 29.509 29.700 0.114 0.000 0.740 385 E HN 0.671 nan 8.360 nan 0.000 0.454 386 E N -0.073 120.215 120.200 0.147 0.000 2.152 386 E HA -0.140 4.211 4.350 0.001 0.000 0.192 386 E C 1.737 178.430 176.600 0.155 0.000 0.983 386 E CA 0.517 56.996 56.400 0.132 0.000 0.818 386 E CB -0.094 29.684 29.700 0.130 0.000 0.758 386 E HN 0.180 nan 8.360 nan 0.000 0.467 387 F N 0.981 120.973 119.950 0.071 0.000 2.128 387 F HA -0.108 4.420 4.527 0.001 0.000 0.295 387 F C 1.953 177.787 175.800 0.057 0.000 1.100 387 F CA 1.097 59.139 58.000 0.069 0.000 1.260 387 F CB 0.001 39.050 39.000 0.081 0.000 1.009 387 F HN -0.099 nan 8.300 nan 0.000 0.476 388 I N 0.253 120.934 120.570 0.186 0.000 2.208 388 I HA -0.321 3.849 4.170 0.001 0.000 0.245 388 I C 2.036 178.146 176.117 -0.012 0.000 1.097 388 I CA 1.543 62.888 61.300 0.074 0.000 1.363 388 I CB -0.495 37.573 38.000 0.113 0.000 1.051 388 I HN 0.113 nan 8.210 nan 0.000 0.413 389 D N 0.359 120.765 120.400 0.011 0.000 2.144 389 D HA -0.186 4.454 4.640 0.001 0.000 0.199 389 D C 2.123 178.395 176.300 -0.048 0.000 0.984 389 D CA 1.059 55.057 54.000 -0.003 0.000 0.834 389 D CB -0.134 40.678 40.800 0.021 0.000 0.955 389 D HN 0.300 nan 8.370 nan 0.000 0.465 390 E N 0.418 120.559 120.200 -0.099 0.000 2.152 390 E HA -0.070 4.280 4.350 0.001 0.000 0.192 390 E C 2.327 178.803 176.600 -0.206 0.000 0.983 390 E CA 0.128 56.439 56.400 -0.148 0.000 0.818 390 E CB 0.114 29.709 29.700 -0.175 0.000 0.758 390 E HN 0.108 nan 8.360 nan 0.000 0.467 391 V N 1.449 121.192 119.914 -0.286 0.000 2.343 391 V HA -0.235 3.885 4.120 0.001 0.000 0.247 391 V C 2.561 178.571 176.094 -0.141 0.000 1.051 391 V CA 1.800 63.951 62.300 -0.247 0.000 1.036 391 V CB -0.398 31.279 31.823 -0.245 0.000 0.654 391 V HN 0.208 nan 8.190 nan 0.000 0.451 392 K N 0.224 120.572 120.400 -0.086 0.000 2.002 392 K HA -0.242 4.079 4.320 0.001 0.000 0.209 392 K C 2.302 178.884 176.600 -0.030 0.000 1.048 392 K CA 1.777 58.048 56.287 -0.027 0.000 0.930 392 K CB -0.165 32.351 32.500 0.028 0.000 0.714 392 K HN 0.330 nan 8.250 nan 0.000 0.438 393 K N 0.370 120.747 120.400 -0.038 0.000 2.020 393 K HA -0.160 4.160 4.320 0.001 0.000 0.212 393 K C 1.946 178.516 176.600 -0.050 0.000 1.050 393 K CA 1.894 58.161 56.287 -0.033 0.000 0.929 393 K CB -0.119 32.359 32.500 -0.037 0.000 0.714 393 K HN 0.199 nan 8.250 nan 0.000 0.443 394 N N 0.795 119.448 118.700 -0.078 0.000 2.309 394 N HA -0.132 4.608 4.740 0.001 0.000 0.182 394 N C 1.677 177.128 175.510 -0.099 0.000 1.018 394 N CA 0.649 53.649 53.050 -0.083 0.000 0.876 394 N CB -0.045 38.383 38.487 -0.098 0.000 0.972 394 N HN 0.112 nan 8.380 nan 0.000 0.434 395 L N 1.733 122.881 121.223 -0.125 0.000 2.044 395 L HA -0.005 4.336 4.340 0.001 0.000 0.205 395 L C 1.940 178.733 176.870 -0.130 0.000 1.075 395 L CA 1.618 56.354 54.840 -0.174 0.000 0.747 395 L CB -0.405 41.496 42.059 -0.263 0.000 0.903 395 L HN -0.067 nan 8.230 nan 0.000 0.435 396 E N 0.371 120.526 120.200 -0.074 0.000 2.160 396 E HA -0.261 4.089 4.350 0.001 0.000 0.195 396 E C 2.106 178.695 176.600 -0.018 0.000 0.991 396 E CA 1.279 57.670 56.400 -0.014 0.000 0.810 396 E CB -0.174 29.544 29.700 0.029 0.000 0.742 396 E HN 0.582 nan 8.360 nan 0.000 0.466 397 K N 0.177 120.557 120.400 -0.033 0.000 2.283 397 K HA -0.028 4.292 4.320 0.001 0.000 0.202 397 K C 2.011 178.592 176.600 -0.032 0.000 1.048 397 K CA 0.616 56.886 56.287 -0.028 0.000 0.948 397 K CB 0.064 32.545 32.500 -0.032 0.000 0.742 397 K HN 0.112 nan 8.250 nan 0.000 0.458 398 L N 0.348 121.542 121.223 -0.049 0.000 2.590 398 L HA 0.158 4.498 4.340 0.001 0.000 0.227 398 L C 0.756 177.605 176.870 -0.035 0.000 1.099 398 L CA -0.153 54.657 54.840 -0.050 0.000 0.872 398 L CB 0.033 42.045 42.059 -0.078 0.000 1.088 398 L HN 0.038 nan 8.230 nan 0.000 0.479 399 L N 0.000 121.208 121.223 -0.025 0.000 2.949 399 L HA 0.000 4.340 4.340 0.001 0.000 0.249 399 L CA 0.000 54.842 54.840 0.003 0.000 0.813 399 L CB 0.000 42.073 42.059 0.023 0.000 0.961 399 L HN 0.000 nan 8.230 nan 0.000 0.502