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 1kq4_1_A DATA FIRST_RESID 0 DATA SEQUENCE HXKIDILDKG FVELVDVXGN DLSAVRAARV SFXXXXXXXE RDRHLIEYLX DATA SEQUENCE KHGHETPFEH IVFTFHVKAP IFVARQWFRH RIASYNELSX XXXXXSYEFY DATA SEQUENCE IPSPERLEGY KTTIPPERVT EKISEIVDKA YRTYLELIES GVPREVARIV DATA SEQUENCE LPLNLYTRFF WTVNARSLXN FLNLRADSHA QWEIQQYALA IARIFKEKCP DATA SEQUENCE WTFEAFLKYA YKGDIL 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 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.309 175.328 -0.032 0.000 0.993 0 H CA 0.000 56.026 56.048 -0.037 0.000 1.023 0 H CB 0.000 nan 29.762 nan 0.000 1.292 3 I N 3.107 123.672 120.570 -0.007 0.000 2.436 3 I HA 0.246 4.416 4.170 -0.000 0.000 0.289 3 I C -0.715 175.406 176.117 0.006 0.000 1.010 3 I CA -0.905 60.388 61.300 -0.012 0.000 1.098 3 I CB 1.975 39.964 38.000 -0.020 0.000 1.266 3 I HN 0.580 nan 8.210 nan 0.000 0.434 4 D N 6.830 127.226 120.400 -0.007 0.000 2.308 4 D HA 0.438 5.078 4.640 -0.000 0.000 0.251 4 D C -0.515 175.749 176.300 -0.059 0.000 1.127 4 D CA 0.058 54.066 54.000 0.013 0.000 0.876 4 D CB 1.234 42.044 40.800 0.017 0.000 1.176 4 D HN 0.149 nan 8.370 nan 0.000 0.446 5 I N 3.313 123.817 120.570 -0.110 0.000 2.608 5 I HA 0.391 4.561 4.170 -0.000 0.000 0.295 5 I C 0.582 176.628 176.117 -0.118 0.000 1.049 5 I CA -0.744 60.388 61.300 -0.281 0.000 1.063 5 I CB 1.011 38.513 38.000 -0.829 0.000 1.248 5 I HN 0.555 nan 8.210 nan 0.000 0.424 6 L N 2.995 124.186 121.223 -0.053 0.000 7.272 6 L HA -0.325 4.015 4.340 -0.000 0.000 0.167 6 L C 1.309 178.324 176.870 0.241 0.000 1.192 6 L CA 1.095 56.032 54.840 0.162 0.000 1.417 6 L CB -0.736 41.383 42.059 0.100 0.000 2.687 6 L HN 0.804 nan 8.230 nan 0.000 1.105 7 D N -0.322 120.311 120.400 0.389 0.000 2.149 7 D HA -0.101 4.539 4.640 -0.000 0.000 0.201 7 D C 1.219 177.619 176.300 0.167 0.000 0.972 7 D CA 2.126 56.296 54.000 0.284 0.000 0.835 7 D CB -0.049 40.946 40.800 0.324 0.000 0.966 7 D HN 0.680 nan 8.370 nan 0.000 0.476 8 K N -0.373 120.098 120.400 0.119 0.000 2.517 8 K HA 0.338 4.658 4.320 -0.000 0.000 0.210 8 K C 0.886 177.234 176.600 -0.420 0.000 1.166 8 K CA -0.059 56.114 56.287 -0.189 0.000 1.030 8 K CB 1.999 34.289 32.500 -0.350 0.000 0.974 8 K HN 0.096 nan 8.250 nan 0.000 0.585 9 G N 1.198 109.875 108.800 -0.205 0.000 2.557 9 G HA2 0.624 4.584 3.960 -0.000 0.000 0.292 9 G HA3 0.624 4.584 3.960 -0.000 0.000 0.292 9 G C -0.468 174.422 174.900 -0.018 0.000 1.237 9 G CA -0.487 44.518 45.100 -0.158 0.000 0.978 9 G HN 0.206 nan 8.290 nan 0.000 0.498 10 F N -3.472 116.459 119.950 -0.032 0.000 2.799 10 F HA 0.581 5.108 4.527 -0.000 0.000 0.316 10 F C -1.608 174.160 175.800 -0.053 0.000 1.155 10 F CA -1.430 56.513 58.000 -0.095 0.000 0.916 10 F CB 1.411 40.327 39.000 -0.141 0.000 1.294 10 F HN 0.452 nan 8.300 nan 0.000 0.447 11 V N 1.543 121.653 119.914 0.327 0.000 2.483 11 V HA 0.482 4.602 4.120 -0.000 0.000 0.297 11 V C -1.002 175.228 176.094 0.226 0.000 1.027 11 V CA -0.425 62.019 62.300 0.240 0.000 0.855 11 V CB 1.571 33.479 31.823 0.141 0.000 0.995 11 V HN 0.841 nan 8.190 nan 0.000 0.424 12 E N 4.103 124.443 120.200 0.232 0.000 2.210 12 E HA 0.529 4.879 4.350 -0.000 0.000 0.266 12 E C -1.378 175.327 176.600 0.176 0.000 0.883 12 E CA -0.933 55.533 56.400 0.110 0.000 0.761 12 E CB 2.060 31.728 29.700 -0.053 0.000 1.156 12 E HN 0.568 nan 8.360 nan 0.000 0.412 13 L N 5.554 126.855 121.223 0.129 0.000 2.360 13 L HA 0.145 4.484 4.340 -0.000 0.000 0.276 13 L C -0.076 176.745 176.870 -0.082 0.000 1.121 13 L CA 0.424 55.282 54.840 0.030 0.000 0.845 13 L CB 1.366 43.448 42.059 0.038 0.000 1.143 13 L HN 0.655 nan 8.230 nan 0.000 0.452 14 V N 2.965 122.765 119.914 -0.191 0.000 2.672 14 V HA 0.287 4.407 4.120 -0.000 0.000 0.242 14 V C 0.298 176.296 176.094 -0.160 0.000 1.059 14 V CA 0.714 62.901 62.300 -0.189 0.000 1.081 14 V CB -0.119 31.507 31.823 -0.329 0.000 0.752 14 V HN 0.864 nan 8.190 nan 0.000 0.472 15 D N -2.155 118.116 120.400 -0.215 0.000 2.622 15 D HA 0.574 5.214 4.640 -0.000 0.000 0.255 15 D C -1.381 174.746 176.300 -0.289 0.000 1.246 15 D CA 0.026 53.907 54.000 -0.199 0.000 0.795 15 D CB 2.717 43.422 40.800 -0.158 0.000 1.369 15 D HN -0.086 nan 8.370 nan 0.000 0.425 19 N N -2.192 116.448 118.700 -0.102 0.000 3.449 19 N HA 0.305 5.045 4.740 -0.000 0.000 0.312 19 N C 0.130 175.628 175.510 -0.020 0.000 1.582 19 N CA -0.211 52.789 53.050 -0.084 0.000 0.850 19 N CB 0.213 38.620 38.487 -0.132 0.000 1.822 19 N HN 0.254 nan 8.380 nan 0.000 0.577 20 D N -0.043 120.338 120.400 -0.032 0.000 2.172 20 D HA -0.105 4.535 4.640 -0.000 0.000 0.196 20 D C 1.547 177.897 176.300 0.083 0.000 0.999 20 D CA 1.299 55.343 54.000 0.073 0.000 0.856 20 D CB -0.074 40.730 40.800 0.008 0.000 0.934 20 D HN 0.417 nan 8.370 nan 0.000 0.453 21 L N 0.767 121.983 121.223 -0.012 0.000 2.275 21 L HA -0.095 4.245 4.340 -0.000 0.000 0.215 21 L C 2.437 179.286 176.870 -0.035 0.000 1.119 21 L CA 0.457 55.299 54.840 0.004 0.000 0.790 21 L CB -0.281 41.759 42.059 -0.033 0.000 0.919 21 L HN -0.077 nan 8.230 nan 0.000 0.443 22 S N 0.334 116.006 115.700 -0.046 0.000 2.399 22 S HA -0.140 4.330 4.470 -0.000 0.000 0.231 22 S C 2.204 176.758 174.600 -0.077 0.000 1.022 22 S CA 1.216 59.369 58.200 -0.078 0.000 0.983 22 S CB -0.125 63.045 63.200 -0.050 0.000 0.803 22 S HN 0.526 nan 8.310 nan 0.000 0.480 23 A N 0.901 123.700 122.820 -0.034 0.000 1.929 23 A HA 0.058 4.378 4.320 -0.000 0.000 0.216 23 A C 2.296 179.789 177.584 -0.151 0.000 1.176 23 A CA 0.958 52.915 52.037 -0.134 0.000 0.628 23 A CB -0.693 18.166 19.000 -0.236 0.000 0.816 23 A HN 0.327 nan 8.150 nan 0.000 0.444 24 V N 0.174 120.055 119.914 -0.055 0.000 2.295 24 V HA -0.276 3.844 4.120 -0.000 0.000 0.246 24 V C 2.652 178.700 176.094 -0.076 0.000 1.049 24 V CA 2.330 64.615 62.300 -0.025 0.000 1.024 24 V CB -0.790 31.068 31.823 0.059 0.000 0.648 24 V HN 0.542 nan 8.190 nan 0.000 0.447 25 R N 0.164 120.595 120.500 -0.115 0.000 2.096 25 R HA -0.106 4.234 4.340 -0.000 0.000 0.235 25 R C 2.365 178.530 176.300 -0.226 0.000 1.127 25 R CA 1.501 57.491 56.100 -0.183 0.000 0.968 25 R CB -0.580 29.553 30.300 -0.278 0.000 0.861 25 R HN 0.547 nan 8.270 nan 0.000 0.440 26 A N 1.041 123.702 122.820 -0.264 0.000 1.897 26 A HA -0.005 4.315 4.320 -0.000 0.000 0.215 26 A C 2.360 179.824 177.584 -0.200 0.000 1.181 26 A CA 1.359 53.188 52.037 -0.348 0.000 0.620 26 A CB -0.669 18.022 19.000 -0.516 0.000 0.821 26 A HN 0.363 nan 8.150 nan 0.000 0.443 27 A N -0.038 122.693 122.820 -0.148 0.000 1.908 27 A HA -0.174 4.146 4.320 -0.000 0.000 0.218 27 A C 2.224 179.762 177.584 -0.077 0.000 1.181 27 A CA 1.653 53.633 52.037 -0.095 0.000 0.627 27 A CB -0.392 18.562 19.000 -0.077 0.000 0.818 27 A HN 0.540 nan 8.150 nan 0.000 0.445 28 R N -1.644 118.810 120.500 -0.077 0.000 2.280 28 R HA 0.239 4.579 4.340 -0.000 0.000 0.195 28 R C -0.011 176.256 176.300 -0.055 0.000 0.935 28 R CA 0.489 56.556 56.100 -0.055 0.000 1.033 28 R CB 0.198 30.475 30.300 -0.038 0.000 0.964 28 R HN 0.238 nan 8.270 nan 0.000 0.489 29 V N 1.597 121.458 119.914 -0.090 0.000 5.961 29 V HA -0.282 3.838 4.120 -0.000 0.000 0.311 29 V C 0.090 176.168 176.094 -0.027 0.000 0.552 29 V CA 1.195 63.445 62.300 -0.083 0.000 0.641 29 V CB -2.532 29.262 31.823 -0.048 0.000 0.286 29 V HN 0.595 nan 8.190 nan 0.000 0.939 30 S N -1.298 114.373 115.700 -0.048 0.000 3.331 30 S HA 1.000 5.470 4.470 -0.000 0.000 0.316 30 S C -0.917 173.690 174.600 0.012 0.000 1.104 30 S CA -0.712 57.538 58.200 0.083 0.000 0.977 30 S CB 2.608 65.849 63.200 0.069 0.000 1.370 30 S HN 0.360 nan 8.310 nan 0.000 0.731 40 R N 0.670 121.158 120.500 -0.021 0.000 2.240 40 R HA 0.017 4.357 4.340 -0.000 0.000 0.203 40 R C 0.639 176.963 176.300 0.039 0.000 1.011 40 R CA 0.677 56.764 56.100 -0.022 0.000 1.007 40 R CB 0.362 30.632 30.300 -0.050 0.000 0.911 40 R HN 0.351 nan 8.270 nan 0.000 0.468 41 D N 0.484 120.913 120.400 0.048 0.000 2.137 41 D HA -0.113 4.527 4.640 -0.000 0.000 0.202 41 D C 1.746 178.081 176.300 0.060 0.000 0.970 41 D CA 0.911 54.981 54.000 0.117 0.000 0.837 41 D CB -0.085 40.869 40.800 0.258 0.000 0.981 41 D HN 0.080 nan 8.370 nan 0.000 0.475 42 R N -0.030 120.324 120.500 -0.244 0.000 2.189 42 R HA -0.125 4.215 4.340 -0.000 0.000 0.223 42 R C 2.244 178.449 176.300 -0.159 0.000 1.092 42 R CA 0.842 56.624 56.100 -0.531 0.000 0.989 42 R CB -0.039 29.605 30.300 -1.094 0.000 0.876 42 R HN 0.272 nan 8.270 nan 0.000 0.457 43 H N 0.111 119.103 119.070 -0.129 0.000 2.436 43 H HA -0.044 4.512 4.556 -0.000 0.000 0.294 43 H C 1.911 177.260 175.328 0.036 0.000 1.048 43 H CA 1.011 57.032 56.048 -0.045 0.000 1.353 43 H CB 0.177 29.909 29.762 -0.050 0.000 1.414 43 H HN 0.237 nan 8.280 nan 0.000 0.536 44 L N 0.373 121.704 121.223 0.181 0.000 2.056 44 L HA -0.134 4.206 4.340 -0.000 0.000 0.207 44 L C 2.418 179.425 176.870 0.228 0.000 1.078 44 L CA 0.912 55.859 54.840 0.178 0.000 0.749 44 L CB -0.263 41.867 42.059 0.118 0.000 0.901 44 L HN 0.217 nan 8.230 nan 0.000 0.433 45 I N -0.189 120.515 120.570 0.222 0.000 2.226 45 I HA -0.314 3.856 4.170 -0.000 0.000 0.245 45 I C 2.408 178.701 176.117 0.292 0.000 1.100 45 I CA 1.381 62.889 61.300 0.348 0.000 1.374 45 I CB -0.264 37.977 38.000 0.400 0.000 1.057 45 I HN 0.340 nan 8.210 nan 0.000 0.413 46 E N -0.095 120.169 120.200 0.107 0.000 2.107 46 E HA -0.246 4.104 4.350 -0.000 0.000 0.191 46 E C 2.070 178.549 176.600 -0.201 0.000 0.982 46 E CA 1.190 57.560 56.400 -0.050 0.000 0.809 46 E CB -0.252 29.376 29.700 -0.120 0.000 0.756 46 E HN 0.533 nan 8.360 nan 0.000 0.459 47 Y N 2.098 122.273 120.300 -0.208 0.000 2.145 47 Y HA -0.147 4.403 4.550 -0.000 0.000 0.286 47 Y C 1.244 177.128 175.900 -0.026 0.000 1.145 47 Y CA 0.957 58.955 58.100 -0.170 0.000 1.148 47 Y CB -0.155 38.322 38.460 0.030 0.000 0.981 47 Y HN -0.146 nan 8.280 nan 0.000 0.507 51 H N 0.803 119.651 119.070 -0.370 0.000 2.547 51 H HA 0.160 4.716 4.556 -0.000 0.000 0.266 51 H C 1.152 176.200 175.328 -0.466 0.000 0.988 51 H CA 1.380 57.160 56.048 -0.447 0.000 1.147 51 H CB 0.570 29.950 29.762 -0.637 0.000 1.365 51 H HN 0.652 nan 8.280 nan 0.000 0.589 52 G N 1.314 109.995 108.800 -0.198 0.000 2.137 52 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.237 52 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.237 52 G C -0.252 174.619 174.900 -0.049 0.000 1.002 52 G CA -0.220 44.826 45.100 -0.090 0.000 0.702 52 G HN 0.497 nan 8.290 nan 0.000 0.515 53 H N 0.834 120.002 119.070 0.163 0.000 2.982 53 H HA 0.269 4.825 4.556 -0.000 0.000 0.261 53 H C 1.247 176.736 175.328 0.269 0.000 1.603 53 H CA 0.156 56.309 56.048 0.175 0.000 1.398 53 H CB 0.301 30.161 29.762 0.164 0.000 1.693 53 H HN 0.615 nan 8.280 nan 0.000 0.535 54 E N 0.692 121.107 120.200 0.359 0.000 2.442 54 E HA -0.070 4.280 4.350 -0.000 0.000 0.195 54 E C 1.675 178.491 176.600 0.360 0.000 1.030 54 E CA 0.624 57.307 56.400 0.472 0.000 0.869 54 E CB 0.431 30.322 29.700 0.318 0.000 0.857 54 E HN 0.585 nan 8.360 nan 0.000 0.505 55 T N -0.166 114.521 114.554 0.221 0.000 2.720 55 T HA -0.124 4.226 4.350 -0.000 0.000 0.268 55 T C -0.945 173.828 174.700 0.120 0.000 1.037 55 T CA 0.774 62.959 62.100 0.142 0.000 1.144 55 T CB -1.492 67.450 68.868 0.123 0.000 0.864 55 T HN 0.025 nan 8.240 nan 0.000 0.444 56 P HA 0.022 nan 4.420 nan 0.000 0.219 56 P C 0.881 178.130 177.300 -0.084 0.000 1.146 56 P CA 0.815 63.896 63.100 -0.033 0.000 0.808 56 P CB -0.389 31.130 31.700 -0.301 0.000 0.779 57 F N -0.441 119.618 119.950 0.181 0.000 2.699 57 F HA -0.010 4.517 4.527 -0.000 0.000 0.298 57 F C 1.960 177.810 175.800 0.084 0.000 1.154 57 F CA 0.706 58.801 58.000 0.158 0.000 1.457 57 F CB -0.710 38.392 39.000 0.170 0.000 1.106 57 F HN -0.015 nan 8.300 nan 0.000 0.585 58 E N -0.713 119.548 120.200 0.101 0.000 2.347 58 E HA -0.121 4.229 4.350 -0.000 0.000 0.196 58 E C 1.149 177.616 176.600 -0.221 0.000 1.008 58 E CA 0.457 56.804 56.400 -0.089 0.000 0.852 58 E CB -0.129 29.448 29.700 -0.207 0.000 0.783 58 E HN 0.555 nan 8.360 nan 0.000 0.505 59 H N -0.464 118.617 119.070 0.019 0.000 2.536 59 H HA 0.169 4.724 4.556 -0.000 0.000 0.276 59 H C 0.147 175.456 175.328 -0.032 0.000 1.019 59 H CA 0.453 56.485 56.048 -0.026 0.000 1.159 59 H CB 0.156 29.883 29.762 -0.059 0.000 1.373 59 H HN 0.088 nan 8.280 nan 0.000 0.584 60 I N 1.458 122.074 120.570 0.077 0.000 2.389 60 I HA 0.218 4.388 4.170 -0.000 0.000 0.288 60 I C -0.458 175.638 176.117 -0.035 0.000 0.999 60 I CA -0.642 60.671 61.300 0.023 0.000 1.129 60 I CB 2.282 40.386 38.000 0.172 0.000 1.288 60 I HN -0.256 nan 8.210 nan 0.000 0.444 61 V N 6.394 126.185 119.914 -0.206 0.000 2.735 61 V HA 0.530 4.650 4.120 -0.000 0.000 0.310 61 V C -0.795 175.037 176.094 -0.437 0.000 1.061 61 V CA -0.691 61.487 62.300 -0.203 0.000 0.913 61 V CB 2.152 33.871 31.823 -0.173 0.000 1.005 61 V HN 0.368 nan 8.190 nan 0.000 0.428 62 F N 0.583 120.329 119.950 -0.340 0.000 2.563 62 F HA 0.694 5.221 4.527 -0.000 0.000 0.316 62 F C 0.384 175.820 175.800 -0.607 0.000 1.076 62 F CA -0.593 57.089 58.000 -0.530 0.000 0.921 62 F CB 2.480 41.025 39.000 -0.758 0.000 1.209 62 F HN 0.303 nan 8.300 nan 0.000 0.462 63 T N 3.169 117.442 114.554 -0.467 0.000 2.815 63 T HA 0.585 4.935 4.350 -0.000 0.000 0.289 63 T C -1.025 173.374 174.700 -0.503 0.000 1.000 63 T CA -0.431 61.441 62.100 -0.380 0.000 0.958 63 T CB 0.255 68.975 68.868 -0.246 0.000 0.944 63 T HN 0.204 nan 8.240 nan 0.000 0.442 64 F N 1.510 121.386 119.950 -0.124 0.000 2.507 64 F HA 0.452 4.979 4.527 -0.000 0.000 0.327 64 F C 0.662 176.287 175.800 -0.293 0.000 1.068 64 F CA -1.071 56.865 58.000 -0.106 0.000 0.965 64 F CB 1.508 40.574 39.000 0.109 0.000 1.192 64 F HN 0.539 nan 8.300 nan 0.000 0.476 65 H N 1.940 120.890 119.070 -0.199 0.000 2.587 65 H HA 0.690 5.246 4.556 -0.000 0.000 0.325 65 H C -1.819 173.440 175.328 -0.115 0.000 1.012 65 H CA -0.729 55.139 56.048 -0.300 0.000 1.213 65 H CB 1.297 30.925 29.762 -0.223 0.000 1.431 65 H HN 0.446 nan 8.280 nan 0.000 0.492 66 V N 5.683 125.302 119.914 -0.491 0.000 2.604 66 V HA 0.248 4.368 4.120 -0.000 0.000 0.305 66 V C -0.259 175.276 176.094 -0.932 0.000 1.043 66 V CA -0.900 60.899 62.300 -0.834 0.000 0.888 66 V CB 1.779 32.719 31.823 -1.473 0.000 0.995 66 V HN 0.690 nan 8.190 nan 0.000 0.429 67 K N 3.022 122.809 120.400 -1.022 0.000 2.425 67 K HA 0.817 5.137 4.320 -0.000 0.000 0.259 67 K C -0.765 175.658 176.600 -0.296 0.000 0.978 67 K CA -0.217 55.556 56.287 -0.856 0.000 0.883 67 K CB 1.429 32.994 32.500 -1.559 0.000 1.110 67 K HN 0.965 nan 8.250 nan 0.000 0.436 68 A N 4.651 127.409 122.820 -0.102 0.000 2.606 68 A HA 0.659 4.979 4.320 -0.000 0.000 0.293 68 A C -2.925 174.512 177.584 -0.246 0.000 1.082 68 A CA -1.490 50.477 52.037 -0.117 0.000 0.685 68 A CB 1.541 20.142 19.000 -0.665 0.000 1.284 68 A HN 0.531 nan 8.150 nan 0.000 0.408 69 P HA 0.257 nan 4.420 nan 0.000 0.272 69 P C 0.774 177.762 177.300 -0.520 0.000 1.223 69 P CA -0.148 62.538 63.100 -0.689 0.000 0.784 69 P CB 0.641 31.864 31.700 -0.795 0.000 0.923 70 I N 1.442 121.829 120.570 -0.305 0.000 2.248 70 I HA -0.303 3.867 4.170 -0.000 0.000 0.248 70 I C 2.266 178.265 176.117 -0.197 0.000 1.107 70 I CA 1.876 63.036 61.300 -0.233 0.000 1.373 70 I CB -0.707 37.218 38.000 -0.125 0.000 1.055 70 I HN 0.350 nan 8.210 nan 0.000 0.418 71 F N -0.099 119.786 119.950 -0.107 0.000 2.293 71 F HA -0.058 4.469 4.527 -0.000 0.000 0.300 71 F C 2.093 177.856 175.800 -0.061 0.000 1.086 71 F CA 0.779 58.737 58.000 -0.069 0.000 1.375 71 F CB -1.320 37.667 39.000 -0.022 0.000 1.045 71 F HN -0.229 nan 8.300 nan 0.000 0.516 72 V N 1.081 120.539 119.914 -0.760 0.000 2.407 72 V HA -0.100 4.020 4.120 -0.000 0.000 0.245 72 V C 2.930 178.933 176.094 -0.151 0.000 1.041 72 V CA 1.468 63.495 62.300 -0.456 0.000 1.040 72 V CB -1.110 30.320 31.823 -0.655 0.000 0.671 72 V HN 0.514 nan 8.190 nan 0.000 0.455 73 A N 0.131 122.804 122.820 -0.244 0.000 1.940 73 A HA -0.249 4.071 4.320 -0.000 0.000 0.219 73 A C 2.348 179.787 177.584 -0.242 0.000 1.176 73 A CA 1.870 53.760 52.037 -0.244 0.000 0.631 73 A CB -0.513 18.195 19.000 -0.488 0.000 0.814 73 A HN 0.500 nan 8.150 nan 0.000 0.446 74 R N -0.763 119.593 120.500 -0.241 0.000 2.096 74 R HA -0.164 4.176 4.340 -0.000 0.000 0.235 74 R C 2.461 178.756 176.300 -0.008 0.000 1.127 74 R CA 1.742 57.739 56.100 -0.172 0.000 0.968 74 R CB -0.313 29.922 30.300 -0.109 0.000 0.861 74 R HN 0.707 nan 8.270 nan 0.000 0.440 75 Q N -0.658 119.175 119.800 0.055 0.000 2.049 75 Q HA -0.176 4.164 4.340 -0.000 0.000 0.198 75 Q C 1.868 178.009 176.000 0.235 0.000 0.971 75 Q CA 1.008 56.873 55.803 0.104 0.000 0.833 75 Q CB -0.146 28.644 28.738 0.087 0.000 0.896 75 Q HN 0.424 nan 8.270 nan 0.000 0.434 76 W N 0.511 121.859 121.300 0.080 0.000 2.335 76 W HA -0.188 4.472 4.660 -0.000 0.000 0.311 76 W C 1.431 178.023 176.519 0.122 0.000 1.213 76 W CA 1.187 58.632 57.345 0.166 0.000 1.274 76 W CB -0.468 28.991 29.460 -0.003 0.000 1.148 76 W HN 0.146 nan 8.180 nan 0.000 0.498 77 F N 1.095 120.979 119.950 -0.110 0.000 2.583 77 F HA -0.132 4.395 4.527 -0.000 0.000 0.297 77 F C 2.199 177.866 175.800 -0.221 0.000 1.131 77 F CA 0.930 58.631 58.000 -0.498 0.000 1.467 77 F CB -0.763 37.852 39.000 -0.642 0.000 1.097 77 F HN -0.239 nan 8.300 nan 0.000 0.586 78 R N -0.585 119.977 120.500 0.102 0.000 2.189 78 R HA -0.052 4.288 4.340 -0.000 0.000 0.218 78 R C 0.225 176.495 176.300 -0.050 0.000 1.074 78 R CA 0.433 56.526 56.100 -0.012 0.000 0.991 78 R CB -0.986 29.268 30.300 -0.076 0.000 0.883 78 R HN 0.297 nan 8.270 nan 0.000 0.457 79 H N 1.247 120.455 119.070 0.230 0.000 3.089 79 H HA 0.128 4.683 4.556 -0.000 0.000 0.262 79 H C 0.955 176.496 175.328 0.356 0.000 1.160 79 H CA 0.090 56.334 56.048 0.327 0.000 1.482 79 H CB 0.554 30.614 29.762 0.496 0.000 1.511 79 H HN -0.013 nan 8.280 nan 0.000 0.483 80 R N 2.359 123.020 120.500 0.270 0.000 2.148 80 R HA 0.070 4.410 4.340 -0.000 0.000 0.223 80 R C 0.735 177.185 176.300 0.250 0.000 1.088 80 R CA 0.706 56.947 56.100 0.235 0.000 0.985 80 R CB 0.350 30.728 30.300 0.130 0.000 0.880 80 R HN 0.457 nan 8.270 nan 0.000 0.451 81 I N 1.647 122.364 120.570 0.244 0.000 2.191 81 I HA 0.250 4.420 4.170 -0.000 0.000 0.289 81 I C -0.149 176.056 176.117 0.148 0.000 1.141 81 I CA -0.352 61.048 61.300 0.166 0.000 1.430 81 I CB 0.085 38.163 38.000 0.130 0.000 1.497 81 I HN 0.114 nan 8.210 nan 0.000 0.636 82 A N 2.835 125.738 122.820 0.139 0.000 2.490 82 A HA 0.717 5.037 4.320 -0.000 0.000 0.292 82 A C -1.058 176.484 177.584 -0.071 0.000 1.047 82 A CA -0.548 51.472 52.037 -0.028 0.000 0.632 82 A CB 1.208 20.251 19.000 0.073 0.000 1.323 82 A HN 0.220 nan 8.150 nan 0.000 0.448 83 S N -0.329 115.217 115.700 -0.258 0.000 2.482 83 S HA 0.801 5.271 4.470 -0.000 0.000 0.303 83 S C -1.580 172.854 174.600 -0.276 0.000 1.091 83 S CA -0.163 57.958 58.200 -0.131 0.000 1.057 83 S CB 0.780 63.944 63.200 -0.060 0.000 1.031 83 S HN 0.477 nan 8.310 nan 0.000 0.485 84 Y N 1.054 121.384 120.300 0.050 0.000 2.512 84 Y HA 0.546 5.096 4.550 -0.000 0.000 0.348 84 Y C 0.197 176.147 175.900 0.084 0.000 0.990 84 Y CA -0.996 57.105 58.100 0.000 0.000 1.033 84 Y CB 1.627 39.813 38.460 -0.456 0.000 1.259 84 Y HN 0.504 nan 8.280 nan 0.000 0.461 85 N N 2.204 121.109 118.700 0.342 0.000 2.533 85 N HA 0.139 4.879 4.740 -0.000 0.000 0.289 85 N C -1.585 174.119 175.510 0.322 0.000 1.103 85 N CA -0.483 52.717 53.050 0.249 0.000 0.877 85 N CB 2.162 40.724 38.487 0.125 0.000 1.419 85 N HN 0.822 nan 8.380 nan 0.000 0.517 86 E N 2.227 122.598 120.200 0.285 0.000 2.214 86 E HA 0.360 4.710 4.350 -0.000 0.000 0.274 86 E C -0.239 176.439 176.600 0.131 0.000 0.977 86 E CA -0.647 55.917 56.400 0.274 0.000 0.827 86 E CB 1.769 31.593 29.700 0.207 0.000 1.130 86 E HN 0.404 nan 8.360 nan 0.000 0.394 87 L N 2.535 123.822 121.223 0.108 0.000 2.485 87 L HA 0.131 4.471 4.340 -0.000 0.000 0.275 87 L C 0.026 176.903 176.870 0.013 0.000 1.207 87 L CA 0.655 55.518 54.840 0.038 0.000 0.855 87 L CB 0.869 42.944 42.059 0.027 0.000 1.114 87 L HN 0.512 nan 8.230 nan 0.000 0.485 96 Y N 2.017 122.274 120.300 -0.071 0.000 2.488 96 Y HA 0.645 5.195 4.550 -0.000 0.000 0.330 96 Y C 0.072 175.744 175.900 -0.379 0.000 1.013 96 Y CA -0.446 57.507 58.100 -0.245 0.000 1.304 96 Y CB 1.025 39.424 38.460 -0.102 0.000 1.098 96 Y HN 0.277 nan 8.280 nan 0.000 0.498 97 E N 2.265 122.222 120.200 -0.405 0.000 2.369 97 E HA 0.693 5.043 4.350 -0.000 0.000 0.270 97 E C -1.569 174.769 176.600 -0.436 0.000 0.909 97 E CA -1.045 55.226 56.400 -0.216 0.000 0.775 97 E CB 2.483 32.155 29.700 -0.047 0.000 1.270 97 E HN 0.226 nan 8.360 nan 0.000 0.445 98 F N 0.599 120.689 119.950 0.233 0.000 2.565 98 F HA 0.263 4.790 4.527 -0.000 0.000 0.313 98 F C -0.776 175.200 175.800 0.292 0.000 1.091 98 F CA -1.074 57.045 58.000 0.198 0.000 0.915 98 F CB 1.075 40.115 39.000 0.067 0.000 1.208 98 F HN 0.430 nan 8.300 nan 0.000 0.453 99 Y N 4.422 124.811 120.300 0.149 0.000 2.480 99 Y HA 0.479 5.029 4.550 -0.000 0.000 0.341 99 Y C -0.795 175.235 175.900 0.215 0.000 1.031 99 Y CA -0.573 57.628 58.100 0.168 0.000 1.295 99 Y CB 0.262 38.674 38.460 -0.080 0.000 1.162 99 Y HN 0.312 nan 8.280 nan 0.000 0.523 100 I N 9.535 130.005 120.570 -0.166 0.000 2.328 100 I HA 0.276 4.446 4.170 -0.000 0.000 0.287 100 I C -2.310 173.517 176.117 -0.483 0.000 1.012 100 I CA -2.897 58.231 61.300 -0.286 0.000 1.195 100 I CB 0.755 38.724 38.000 -0.051 0.000 1.350 100 I HN 0.594 nan 8.210 nan 0.000 0.464 101 P HA 0.023 nan 4.420 nan 0.000 0.264 101 P C 0.263 177.498 177.300 -0.108 0.000 1.193 101 P CA 0.349 63.230 63.100 -0.364 0.000 0.763 101 P CB 0.632 32.190 31.700 -0.236 0.000 0.810 102 S N 4.305 120.010 115.700 0.008 0.000 2.593 102 S HA 0.185 4.655 4.470 -0.000 0.000 0.269 102 S C -1.359 173.226 174.600 -0.024 0.000 1.334 102 S CA -1.317 56.892 58.200 0.014 0.000 1.015 102 S CB -0.109 63.126 63.200 0.058 0.000 0.912 102 S HN 0.250 nan 8.310 nan 0.000 0.541 103 P HA -0.029 nan 4.420 nan 0.000 0.217 103 P C 0.719 177.998 177.300 -0.035 0.000 1.150 103 P CA 1.030 64.114 63.100 -0.026 0.000 0.832 103 P CB 0.070 31.762 31.700 -0.014 0.000 0.787 104 E N -1.077 119.098 120.200 -0.042 0.000 2.333 104 E HA -0.158 4.192 4.350 -0.000 0.000 0.198 104 E C 2.014 178.538 176.600 -0.126 0.000 1.007 104 E CA 0.488 56.849 56.400 -0.066 0.000 0.845 104 E CB -0.505 29.158 29.700 -0.061 0.000 0.766 104 E HN -0.044 nan 8.360 nan 0.000 0.507 105 R N 0.299 120.711 120.500 -0.146 0.000 2.152 105 R HA -0.032 4.308 4.340 -0.000 0.000 0.232 105 R C 1.352 177.599 176.300 -0.089 0.000 1.117 105 R CA 0.935 56.901 56.100 -0.224 0.000 0.981 105 R CB -0.272 29.945 30.300 -0.138 0.000 0.870 105 R HN 0.295 nan 8.270 nan 0.000 0.451 106 L N 0.765 121.978 121.223 -0.016 0.000 2.592 106 L HA 0.154 4.494 4.340 -0.000 0.000 0.227 106 L C 0.163 177.139 176.870 0.177 0.000 1.127 106 L CA -0.145 54.759 54.840 0.107 0.000 0.884 106 L CB -0.074 42.005 42.059 0.033 0.000 1.065 106 L HN 0.002 nan 8.230 nan 0.000 0.457 107 E N 0.663 120.887 120.200 0.040 0.000 2.502 107 E HA 0.114 4.464 4.350 -0.000 0.000 0.261 107 E C 1.136 177.688 176.600 -0.080 0.000 0.974 107 E CA 0.783 57.173 56.400 -0.016 0.000 0.936 107 E CB 0.468 30.134 29.700 -0.057 0.000 0.926 107 E HN 0.329 nan 8.360 nan 0.000 0.459 108 G N 2.544 111.269 108.800 -0.125 0.000 2.284 108 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.230 108 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.230 108 G C -0.341 174.352 174.900 -0.346 0.000 1.021 108 G CA -0.238 44.696 45.100 -0.277 0.000 0.619 108 G HN 0.505 nan 8.290 nan 0.000 0.510 109 Y N 1.589 121.869 120.300 -0.034 0.000 2.326 109 Y HA 0.584 5.134 4.550 -0.000 0.000 0.337 109 Y C 0.779 176.663 175.900 -0.027 0.000 1.023 109 Y CA -0.614 57.469 58.100 -0.028 0.000 1.143 109 Y CB 1.274 39.715 38.460 -0.032 0.000 1.183 109 Y HN -0.051 nan 8.280 nan 0.000 0.485 110 K N 3.461 123.928 120.400 0.112 0.000 2.231 110 K HA 0.198 4.518 4.320 -0.000 0.000 0.275 110 K C -0.172 176.463 176.600 0.058 0.000 1.105 110 K CA -0.392 55.930 56.287 0.059 0.000 0.931 110 K CB 0.209 32.727 32.500 0.029 0.000 1.296 110 K HN 0.678 nan 8.250 nan 0.000 0.446 111 T N -1.067 113.515 114.554 0.047 0.000 2.907 111 T HA 0.116 4.466 4.350 -0.000 0.000 0.284 111 T C 1.323 176.028 174.700 0.008 0.000 1.004 111 T CA -0.745 61.368 62.100 0.022 0.000 1.063 111 T CB 1.588 70.460 68.868 0.008 0.000 0.992 111 T HN 0.283 nan 8.240 nan 0.000 0.483 112 T N 1.737 116.292 114.554 0.001 0.000 2.788 112 T HA 0.078 4.428 4.350 -0.000 0.000 0.268 112 T C 0.809 175.506 174.700 -0.006 0.000 1.044 112 T CA 0.945 63.043 62.100 -0.003 0.000 1.139 112 T CB -0.388 68.476 68.868 -0.007 0.000 0.867 112 T HN 0.576 nan 8.240 nan 0.000 0.454 113 I N 2.256 122.820 120.570 -0.010 0.000 2.331 113 I HA 0.275 4.445 4.170 -0.000 0.000 0.292 113 I C -2.472 173.638 176.117 -0.011 0.000 0.998 113 I CA -2.895 58.397 61.300 -0.013 0.000 1.267 113 I CB 1.468 39.456 38.000 -0.020 0.000 1.386 113 I HN -0.144 nan 8.210 nan 0.000 0.476 114 P HA -0.002 nan 4.420 nan 0.000 0.263 114 P C -2.015 175.278 177.300 -0.011 0.000 1.175 114 P CA -0.650 62.445 63.100 -0.007 0.000 0.761 114 P CB 0.070 31.766 31.700 -0.007 0.000 0.794 115 P HA -0.260 nan 4.420 nan 0.000 0.218 115 P C 1.109 178.397 177.300 -0.020 0.000 1.154 115 P CA 1.685 64.776 63.100 -0.014 0.000 0.872 115 P CB -0.027 31.667 31.700 -0.009 0.000 0.790 116 E N -1.181 119.010 120.200 -0.015 0.000 2.118 116 E HA -0.170 4.180 4.350 -0.000 0.000 0.195 116 E C 2.079 178.668 176.600 -0.018 0.000 0.992 116 E CA 1.017 57.408 56.400 -0.014 0.000 0.804 116 E CB -0.566 29.129 29.700 -0.008 0.000 0.741 116 E HN 0.117 nan 8.360 nan 0.000 0.458 117 R N 0.095 120.584 120.500 -0.019 0.000 2.148 117 R HA 0.033 4.373 4.340 -0.000 0.000 0.223 117 R C 2.192 178.474 176.300 -0.030 0.000 1.088 117 R CA 0.475 56.562 56.100 -0.021 0.000 0.985 117 R CB -0.559 29.730 30.300 -0.018 0.000 0.880 117 R HN 0.165 nan 8.270 nan 0.000 0.451 118 V N 0.394 120.287 119.914 -0.035 0.000 2.358 118 V HA -0.195 3.925 4.120 -0.000 0.000 0.246 118 V C 2.149 178.210 176.094 -0.055 0.000 1.047 118 V CA 2.060 64.332 62.300 -0.047 0.000 1.035 118 V CB -0.630 31.161 31.823 -0.053 0.000 0.658 118 V HN 0.299 nan 8.190 nan 0.000 0.452 119 T N -0.488 114.035 114.554 -0.050 0.000 2.833 119 T HA -0.195 4.155 4.350 -0.000 0.000 0.269 119 T C 1.793 176.465 174.700 -0.047 0.000 1.054 119 T CA 1.606 63.673 62.100 -0.056 0.000 1.135 119 T CB -0.171 68.672 68.868 -0.041 0.000 0.869 119 T HN 0.600 nan 8.240 nan 0.000 0.466 120 E N 0.754 120.932 120.200 -0.036 0.000 2.046 120 E HA -0.056 4.294 4.350 -0.000 0.000 0.190 120 E C 2.358 178.936 176.600 -0.036 0.000 0.982 120 E CA 0.841 57.223 56.400 -0.030 0.000 0.800 120 E CB -0.010 29.677 29.700 -0.022 0.000 0.756 120 E HN 0.415 nan 8.360 nan 0.000 0.449 121 K N 0.568 120.944 120.400 -0.039 0.000 2.097 121 K HA -0.115 4.205 4.320 -0.000 0.000 0.206 121 K C 2.121 178.689 176.600 -0.053 0.000 1.049 121 K CA 0.961 57.222 56.287 -0.042 0.000 0.933 121 K CB -0.072 32.403 32.500 -0.042 0.000 0.717 121 K HN 0.152 nan 8.250 nan 0.000 0.442 122 I N 0.703 121.235 120.570 -0.062 0.000 2.252 122 I HA -0.248 3.921 4.170 -0.000 0.000 0.245 122 I C 2.112 178.183 176.117 -0.077 0.000 1.102 122 I CA 1.043 62.298 61.300 -0.075 0.000 1.385 122 I CB -0.199 37.745 38.000 -0.093 0.000 1.064 122 I HN 0.068 nan 8.210 nan 0.000 0.414 123 S N 0.341 116.003 115.700 -0.065 0.000 2.382 123 S HA -0.198 4.272 4.470 -0.000 0.000 0.228 123 S C 1.812 176.371 174.600 -0.070 0.000 1.027 123 S CA 1.312 59.476 58.200 -0.061 0.000 0.991 123 S CB -0.237 62.943 63.200 -0.034 0.000 0.823 123 S HN 0.443 nan 8.310 nan 0.000 0.469 124 E N 0.730 120.897 120.200 -0.054 0.000 2.017 124 E HA -0.167 4.183 4.350 -0.000 0.000 0.193 124 E C 2.037 178.601 176.600 -0.059 0.000 0.997 124 E CA 1.621 57.993 56.400 -0.047 0.000 0.804 124 E CB -0.410 29.268 29.700 -0.036 0.000 0.757 124 E HN 0.588 nan 8.360 nan 0.000 0.448 125 I N -0.185 120.346 120.570 -0.064 0.000 2.286 125 I HA -0.197 3.973 4.170 -0.000 0.000 0.248 125 I C 2.233 178.291 176.117 -0.099 0.000 1.115 125 I CA 0.813 62.074 61.300 -0.065 0.000 1.392 125 I CB -0.950 37.017 38.000 -0.055 0.000 1.065 125 I HN -0.092 nan 8.210 nan 0.000 0.418 126 V N 1.600 121.424 119.914 -0.150 0.000 2.287 126 V HA -0.345 3.775 4.120 -0.000 0.000 0.248 126 V C 2.417 178.318 176.094 -0.321 0.000 1.053 126 V CA 2.533 64.649 62.300 -0.306 0.000 1.027 126 V CB -0.876 30.722 31.823 -0.375 0.000 0.646 126 V HN 0.540 nan 8.190 nan 0.000 0.447 127 D N -0.338 119.952 120.400 -0.184 0.000 2.117 127 D HA -0.189 4.451 4.640 -0.000 0.000 0.197 127 D C 2.196 178.487 176.300 -0.015 0.000 0.987 127 D CA 1.416 55.374 54.000 -0.070 0.000 0.829 127 D CB -0.069 40.714 40.800 -0.028 0.000 0.961 127 D HN 0.381 nan 8.370 nan 0.000 0.460 128 K N -0.054 120.324 120.400 -0.037 0.000 2.057 128 K HA -0.040 4.280 4.320 -0.000 0.000 0.206 128 K C 2.233 178.828 176.600 -0.008 0.000 1.050 128 K CA 1.063 57.339 56.287 -0.020 0.000 0.935 128 K CB -0.168 32.317 32.500 -0.024 0.000 0.715 128 K HN 0.141 nan 8.250 nan 0.000 0.439 129 A N 0.891 123.700 122.820 -0.018 0.000 1.877 129 A HA -0.218 4.102 4.320 -0.000 0.000 0.216 129 A C 2.097 179.734 177.584 0.089 0.000 1.186 129 A CA 1.414 53.463 52.037 0.020 0.000 0.620 129 A CB -0.826 18.174 19.000 -0.000 0.000 0.822 129 A HN 0.401 nan 8.150 nan 0.000 0.443 130 Y N 0.784 121.034 120.300 -0.083 0.000 2.181 130 Y HA -0.188 4.362 4.550 -0.000 0.000 0.288 130 Y C 2.487 178.435 175.900 0.080 0.000 1.146 130 Y CA 1.921 60.030 58.100 0.014 0.000 1.164 130 Y CB -0.326 38.087 38.460 -0.077 0.000 0.982 130 Y HN 0.259 nan 8.280 nan 0.000 0.515 131 R N -1.152 119.302 120.500 -0.077 0.000 2.096 131 R HA -0.119 4.221 4.340 -0.000 0.000 0.235 131 R C 2.092 178.318 176.300 -0.123 0.000 1.127 131 R CA 1.727 57.736 56.100 -0.152 0.000 0.968 131 R CB -0.708 29.557 30.300 -0.058 0.000 0.861 131 R HN 0.295 nan 8.270 nan 0.000 0.440 132 T N 0.572 115.097 114.554 -0.048 0.000 2.821 132 T HA -0.180 4.170 4.350 -0.000 0.000 0.267 132 T C 1.455 176.136 174.700 -0.032 0.000 1.046 132 T CA 1.256 63.338 62.100 -0.031 0.000 1.139 132 T CB -0.348 68.524 68.868 0.007 0.000 0.871 132 T HN 0.332 nan 8.240 nan 0.000 0.454 133 Y N 1.969 122.194 120.300 -0.125 0.000 2.145 133 Y HA -0.068 4.482 4.550 -0.000 0.000 0.286 133 Y C 1.947 177.725 175.900 -0.203 0.000 1.145 133 Y CA 1.122 59.147 58.100 -0.125 0.000 1.148 133 Y CB -0.600 37.810 38.460 -0.083 0.000 0.981 133 Y HN 0.107 nan 8.280 nan 0.000 0.507 134 L N 0.279 121.257 121.223 -0.410 0.000 2.083 134 L HA -0.220 4.120 4.340 -0.000 0.000 0.209 134 L C 2.588 179.256 176.870 -0.338 0.000 1.083 134 L CA 1.993 56.545 54.840 -0.479 0.000 0.752 134 L CB -0.669 41.128 42.059 -0.437 0.000 0.899 134 L HN 0.352 nan 8.230 nan 0.000 0.433 135 E N 0.698 120.755 120.200 -0.238 0.000 2.051 135 E HA -0.218 4.132 4.350 -0.000 0.000 0.192 135 E C 2.394 178.893 176.600 -0.168 0.000 0.991 135 E CA 1.054 57.356 56.400 -0.164 0.000 0.799 135 E CB -0.031 29.602 29.700 -0.112 0.000 0.748 135 E HN 0.419 nan 8.360 nan 0.000 0.449 136 L N 0.754 121.866 121.223 -0.184 0.000 2.046 136 L HA -0.208 4.132 4.340 -0.000 0.000 0.208 136 L C 2.509 179.257 176.870 -0.202 0.000 1.077 136 L CA 0.524 55.268 54.840 -0.159 0.000 0.747 136 L CB -0.426 41.557 42.059 -0.127 0.000 0.896 136 L HN 0.317 nan 8.230 nan 0.000 0.432 137 I N 0.189 120.557 120.570 -0.337 0.000 2.142 137 I HA -0.268 3.902 4.170 -0.000 0.000 0.240 137 I C 2.418 178.421 176.117 -0.191 0.000 1.078 137 I CA 1.579 62.689 61.300 -0.317 0.000 1.343 137 I CB -1.065 36.638 38.000 -0.496 0.000 1.046 137 I HN 0.336 nan 8.210 nan 0.000 0.405 138 E N 0.663 120.753 120.200 -0.184 0.000 2.267 138 E HA -0.176 4.174 4.350 -0.000 0.000 0.197 138 E C 1.908 178.455 176.600 -0.089 0.000 0.998 138 E CA 1.444 57.773 56.400 -0.119 0.000 0.830 138 E CB -0.057 29.577 29.700 -0.111 0.000 0.751 138 E HN 0.524 nan 8.360 nan 0.000 0.491 139 S N -1.321 114.323 115.700 -0.093 0.000 2.575 139 S HA 0.219 4.689 4.470 -0.000 0.000 0.215 139 S C 1.430 175.996 174.600 -0.057 0.000 0.966 139 S CA 0.233 58.393 58.200 -0.067 0.000 0.911 139 S CB 0.746 63.908 63.200 -0.063 0.000 0.780 139 S HN 0.332 nan 8.310 nan 0.000 0.514 140 G N 0.320 109.082 108.800 -0.064 0.000 2.176 140 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.232 140 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.232 140 G C 0.009 174.882 174.900 -0.045 0.000 0.986 140 G CA -0.142 44.930 45.100 -0.047 0.000 0.643 140 G HN 0.620 nan 8.290 nan 0.000 0.522 141 V N 2.146 122.024 119.914 -0.060 0.000 2.655 141 V HA 0.333 4.453 4.120 -0.000 0.000 0.300 141 V C -1.199 174.872 176.094 -0.038 0.000 1.044 141 V CA -0.819 61.453 62.300 -0.047 0.000 1.095 141 V CB 1.011 32.800 31.823 -0.056 0.000 0.952 141 V HN 0.169 nan 8.190 nan 0.000 0.485 142 P HA 0.069 nan 4.420 nan 0.000 0.265 142 P C 0.785 178.104 177.300 0.032 0.000 1.193 142 P CA -0.152 62.954 63.100 0.011 0.000 0.765 142 P CB 0.399 32.110 31.700 0.019 0.000 0.823 143 R N 4.774 125.308 120.500 0.056 0.000 2.117 143 R HA -0.214 4.126 4.340 -0.000 0.000 0.243 143 R C 1.494 177.898 176.300 0.173 0.000 1.143 143 R CA 2.441 58.623 56.100 0.136 0.000 0.968 143 R CB -0.458 29.946 30.300 0.173 0.000 0.863 143 R HN 0.653 nan 8.270 nan 0.000 0.444 144 E N -0.291 119.976 120.200 0.112 0.000 2.204 144 E HA -0.108 4.242 4.350 -0.000 0.000 0.195 144 E C 1.818 178.472 176.600 0.089 0.000 0.990 144 E CA 1.358 57.814 56.400 0.094 0.000 0.821 144 E CB -0.118 29.618 29.700 0.061 0.000 0.750 144 E HN 0.196 nan 8.360 nan 0.000 0.477 145 V N 1.220 121.184 119.914 0.082 0.000 2.436 145 V HA -0.008 4.112 4.120 -0.000 0.000 0.240 145 V C 2.502 178.656 176.094 0.100 0.000 1.040 145 V CA 1.266 63.608 62.300 0.069 0.000 1.052 145 V CB -0.293 31.555 31.823 0.041 0.000 0.707 145 V HN 0.454 nan 8.190 nan 0.000 0.469 146 A N 1.655 124.543 122.820 0.115 0.000 1.940 146 A HA -0.260 4.060 4.320 -0.000 0.000 0.219 146 A C 2.275 180.077 177.584 0.364 0.000 1.176 146 A CA 2.151 54.283 52.037 0.159 0.000 0.631 146 A CB -0.608 18.394 19.000 0.004 0.000 0.814 146 A HN 0.691 nan 8.150 nan 0.000 0.446 147 R N 0.765 121.503 120.500 0.395 0.000 2.237 147 R HA -0.025 4.315 4.340 -0.000 0.000 0.219 147 R C 1.713 178.094 176.300 0.136 0.000 1.080 147 R CA 1.395 57.651 56.100 0.261 0.000 0.995 147 R CB -1.015 29.399 30.300 0.191 0.000 0.875 147 R HN 0.693 nan 8.270 nan 0.000 0.462 148 I N -1.649 118.996 120.570 0.125 0.000 3.083 148 I HA -0.040 4.130 4.170 -0.000 0.000 0.273 148 I C 1.741 177.906 176.117 0.079 0.000 1.297 148 I CA 0.614 61.962 61.300 0.080 0.000 1.452 148 I CB 0.155 38.191 38.000 0.061 0.000 1.078 148 I HN 0.060 nan 8.210 nan 0.000 0.484 149 V N 1.786 121.765 119.914 0.109 0.000 3.052 149 V HA 0.190 4.310 4.120 -0.000 0.000 0.254 149 V C 1.245 177.400 176.094 0.100 0.000 1.100 149 V CA 0.210 62.568 62.300 0.097 0.000 1.112 149 V CB -0.159 31.733 31.823 0.115 0.000 0.738 149 V HN 0.318 nan 8.190 nan 0.000 0.469 150 L N 3.381 124.671 121.223 0.113 0.000 2.456 150 L HA 0.263 4.603 4.340 -0.000 0.000 0.272 150 L C -1.629 175.329 176.870 0.147 0.000 1.189 150 L CA -1.218 53.714 54.840 0.153 0.000 0.846 150 L CB -0.031 42.113 42.059 0.141 0.000 1.111 150 L HN 0.209 nan 8.230 nan 0.000 0.475 151 P HA 0.087 nan 4.420 nan 0.000 0.274 151 P C 0.627 178.029 177.300 0.171 0.000 1.256 151 P CA -0.486 62.699 63.100 0.142 0.000 0.795 151 P CB 0.984 32.748 31.700 0.107 0.000 1.038 152 L N 0.398 121.703 121.223 0.136 0.000 2.456 152 L HA -0.127 4.213 4.340 -0.000 0.000 0.224 152 L C 1.726 178.787 176.870 0.319 0.000 1.148 152 L CA 0.988 55.936 54.840 0.179 0.000 0.825 152 L CB -0.975 41.173 42.059 0.149 0.000 0.937 152 L HN 0.477 nan 8.230 nan 0.000 0.450 153 N N 0.249 119.138 118.700 0.316 0.000 2.314 153 N HA -0.002 4.738 4.740 -0.000 0.000 0.200 153 N C 0.282 175.886 175.510 0.157 0.000 1.135 153 N CA -0.234 53.041 53.050 0.373 0.000 0.835 153 N CB -0.140 38.576 38.487 0.383 0.000 0.989 153 N HN 0.176 nan 8.380 nan 0.000 0.478 154 L N 0.986 122.269 121.223 0.100 0.000 2.416 154 L HA 0.267 4.607 4.340 -0.000 0.000 0.272 154 L C -0.619 176.088 176.870 -0.271 0.000 1.161 154 L CA -0.502 54.206 54.840 -0.220 0.000 0.845 154 L CB 0.120 42.081 42.059 -0.164 0.000 1.119 154 L HN 0.047 nan 8.230 nan 0.000 0.464 155 Y N 3.514 123.633 120.300 -0.301 0.000 2.319 155 Y HA 0.421 4.971 4.550 -0.000 0.000 0.328 155 Y C 0.851 176.600 175.900 -0.251 0.000 1.133 155 Y CA 0.374 58.331 58.100 -0.239 0.000 1.265 155 Y CB 1.438 39.764 38.460 -0.223 0.000 1.218 155 Y HN 0.723 nan 8.280 nan 0.000 0.508 156 T N 3.649 118.184 114.554 -0.031 0.000 2.907 156 T HA 0.668 5.018 4.350 -0.000 0.000 0.290 156 T C -0.877 173.817 174.700 -0.010 0.000 1.066 156 T CA -0.838 61.229 62.100 -0.054 0.000 1.012 156 T CB 1.013 69.831 68.868 -0.085 0.000 1.184 156 T HN 0.663 nan 8.240 nan 0.000 0.522 157 R N 0.784 121.315 120.500 0.053 0.000 2.795 157 R HA 0.770 5.110 4.340 -0.000 0.000 0.275 157 R C -1.432 175.057 176.300 0.315 0.000 0.981 157 R CA -0.742 55.403 56.100 0.074 0.000 0.917 157 R CB 1.887 32.257 30.300 0.117 0.000 1.202 157 R HN 0.672 nan 8.270 nan 0.000 0.469 158 F N -1.079 118.992 119.950 0.200 0.000 2.719 158 F HA 0.536 5.063 4.527 -0.000 0.000 0.309 158 F C -1.797 174.268 175.800 0.442 0.000 1.138 158 F CA -1.333 56.839 58.000 0.287 0.000 0.943 158 F CB 0.811 39.978 39.000 0.278 0.000 1.304 158 F HN 0.158 nan 8.300 nan 0.000 0.445 159 F N 2.153 122.272 119.950 0.281 0.000 2.399 159 F HA 0.493 5.020 4.527 -0.000 0.000 0.334 159 F C -0.945 175.052 175.800 0.328 0.000 1.097 159 F CA -0.949 57.164 58.000 0.189 0.000 1.076 159 F CB 1.597 40.652 39.000 0.092 0.000 1.162 159 F HN 0.671 nan 8.300 nan 0.000 0.495 160 W N 4.011 125.361 121.300 0.084 0.000 2.647 160 W HA 0.499 5.159 4.660 -0.000 0.000 0.328 160 W C -1.272 175.221 176.519 -0.044 0.000 1.018 160 W CA -1.044 56.274 57.345 -0.044 0.000 1.245 160 W CB 1.656 31.126 29.460 0.017 0.000 1.356 160 W HN 0.298 nan 8.180 nan 0.000 0.443 161 T N 5.427 119.839 114.554 -0.236 0.000 2.770 161 T HA 0.599 4.949 4.350 -0.000 0.000 0.283 161 T C -1.252 173.114 174.700 -0.557 0.000 0.988 161 T CA -0.436 61.469 62.100 -0.325 0.000 0.957 161 T CB 1.301 70.072 68.868 -0.161 0.000 0.930 161 T HN 0.314 nan 8.240 nan 0.000 0.443 162 V N 4.374 123.926 119.914 -0.605 0.000 3.012 162 V HA 0.643 4.763 4.120 -0.000 0.000 0.307 162 V C -1.367 174.540 176.094 -0.312 0.000 1.166 162 V CA -1.103 60.830 62.300 -0.610 0.000 0.974 162 V CB 2.378 33.443 31.823 -1.263 0.000 1.040 162 V HN 0.999 nan 8.190 nan 0.000 0.428 163 N N 5.017 123.596 118.700 -0.201 0.000 2.463 163 N HA 0.591 5.331 4.740 -0.000 0.000 0.270 163 N C 0.939 176.412 175.510 -0.061 0.000 1.205 163 N CA 0.073 53.076 53.050 -0.080 0.000 0.974 163 N CB 1.556 40.000 38.487 -0.072 0.000 1.197 163 N HN 0.830 nan 8.380 nan 0.000 0.504 164 A N 0.393 123.256 122.820 0.072 0.000 1.948 164 A HA -0.237 4.083 4.320 -0.000 0.000 0.220 164 A C 2.196 179.729 177.584 -0.084 0.000 1.177 164 A CA 1.651 53.700 52.037 0.019 0.000 0.636 164 A CB -0.822 18.411 19.000 0.388 0.000 0.815 164 A HN 0.812 nan 8.150 nan 0.000 0.449 165 R N -0.748 119.778 120.500 0.043 0.000 2.066 165 R HA -0.102 4.238 4.340 -0.000 0.000 0.232 165 R C 2.483 178.769 176.300 -0.023 0.000 1.131 165 R CA 1.740 57.866 56.100 0.044 0.000 0.955 165 R CB -0.440 29.934 30.300 0.125 0.000 0.851 165 R HN 0.464 nan 8.270 nan 0.000 0.432 166 S N 0.503 116.186 115.700 -0.027 0.000 2.382 166 S HA -0.068 4.402 4.470 -0.000 0.000 0.228 166 S C 1.176 175.754 174.600 -0.037 0.000 1.027 166 S CA 0.550 58.754 58.200 0.008 0.000 0.991 166 S CB -0.299 62.903 63.200 0.003 0.000 0.823 166 S HN 0.306 nan 8.310 nan 0.000 0.469 170 F N 2.179 122.090 119.950 -0.064 0.000 2.171 170 F HA 0.216 4.743 4.527 -0.000 0.000 0.300 170 F C 1.467 177.180 175.800 -0.145 0.000 1.090 170 F CA 1.379 59.212 58.000 -0.278 0.000 1.293 170 F CB -0.043 38.756 39.000 -0.334 0.000 1.013 170 F HN 0.109 nan 8.300 nan 0.000 0.486 171 L N 0.026 121.256 121.223 0.012 0.000 2.156 171 L HA -0.181 4.159 4.340 -0.000 0.000 0.208 171 L C 2.104 179.100 176.870 0.210 0.000 1.095 171 L CA 0.809 55.684 54.840 0.058 0.000 0.770 171 L CB -0.830 41.365 42.059 0.226 0.000 0.914 171 L HN 0.146 nan 8.230 nan 0.000 0.439 172 N N 0.319 119.190 118.700 0.284 0.000 2.166 172 N HA -0.120 4.620 4.740 -0.000 0.000 0.186 172 N C 1.866 177.411 175.510 0.058 0.000 1.019 172 N CA 1.258 54.447 53.050 0.232 0.000 0.856 172 N CB -0.089 38.527 38.487 0.214 0.000 0.993 172 N HN 0.327 nan 8.380 nan 0.000 0.426 173 L N -0.114 121.108 121.223 -0.000 0.000 2.202 173 L HA 0.104 4.444 4.340 -0.000 0.000 0.205 173 L C 1.883 178.669 176.870 -0.140 0.000 1.083 173 L CA 0.552 55.369 54.840 -0.039 0.000 0.790 173 L CB 0.006 42.090 42.059 0.042 0.000 0.942 173 L HN -0.036 nan 8.230 nan 0.000 0.452 174 R N 0.539 120.831 120.500 -0.347 0.000 2.225 174 R HA 0.269 4.609 4.340 -0.000 0.000 0.194 174 R C 1.072 177.215 176.300 -0.261 0.000 0.957 174 R CA 0.581 56.427 56.100 -0.422 0.000 1.042 174 R CB -0.306 29.435 30.300 -0.932 0.000 1.004 174 R HN 0.102 nan 8.270 nan 0.000 0.509 175 A N 2.101 124.827 122.820 -0.156 0.000 3.118 175 A HA 0.229 4.549 4.320 -0.000 0.000 0.256 175 A C -0.943 176.686 177.584 0.076 0.000 1.667 175 A CA -0.107 51.928 52.037 -0.002 0.000 1.338 175 A CB -0.620 18.448 19.000 0.114 0.000 1.127 175 A HN 0.076 nan 8.150 nan 0.000 0.634 176 D N -0.947 119.445 120.400 -0.013 0.000 2.859 176 D HA 0.313 4.953 4.640 -0.000 0.000 0.223 176 D C 1.217 177.488 176.300 -0.049 0.000 1.218 176 D CA 0.264 54.240 54.000 -0.041 0.000 0.850 176 D CB 1.609 42.374 40.800 -0.058 0.000 1.656 176 D HN 0.111 nan 8.370 nan 0.000 0.484 177 S N 1.750 117.385 115.700 -0.108 0.000 2.440 177 S HA -0.227 4.243 4.470 -0.000 0.000 0.238 177 S C 1.201 175.802 174.600 0.001 0.000 1.010 177 S CA 1.139 59.298 58.200 -0.067 0.000 0.972 177 S CB -0.550 62.574 63.200 -0.128 0.000 0.774 177 S HN 0.668 nan 8.310 nan 0.000 0.501 178 H N 1.071 120.155 119.070 0.023 0.000 2.551 178 H HA 0.512 5.068 4.556 -0.000 0.000 0.266 178 H C 1.109 176.454 175.328 0.027 0.000 0.977 178 H CA -0.061 56.000 56.048 0.023 0.000 1.163 178 H CB 0.072 29.835 29.762 0.001 0.000 1.381 178 H HN 0.578 nan 8.280 nan 0.000 0.581 179 A N 0.923 123.815 122.820 0.119 0.000 2.279 179 A HA 0.173 4.493 4.320 -0.000 0.000 0.303 179 A C 0.062 177.709 177.584 0.105 0.000 1.108 179 A CA -0.607 51.472 52.037 0.070 0.000 0.830 179 A CB 0.571 19.564 19.000 -0.011 0.000 1.106 179 A HN 0.378 nan 8.150 nan 0.000 0.493 180 Q N 0.353 120.222 119.800 0.116 0.000 2.315 180 Q HA -0.038 4.302 4.340 -0.000 0.000 0.289 180 Q C 0.611 176.735 176.000 0.207 0.000 1.044 180 Q CA 0.132 56.047 55.803 0.188 0.000 0.920 180 Q CB 0.289 29.155 28.738 0.214 0.000 1.214 180 Q HN 0.814 nan 8.270 nan 0.000 0.392 181 W N 4.236 125.607 121.300 0.117 0.000 2.290 181 W HA -0.303 4.357 4.660 -0.000 0.000 0.318 181 W C 1.222 177.809 176.519 0.112 0.000 1.248 181 W CA 2.215 59.626 57.345 0.110 0.000 1.263 181 W CB 0.118 29.656 29.460 0.130 0.000 1.147 181 W HN 0.836 nan 8.180 nan 0.000 0.494 182 E N -0.142 120.169 120.200 0.185 0.000 2.085 182 E HA -0.241 4.109 4.350 -0.000 0.000 0.194 182 E C 1.976 178.546 176.600 -0.050 0.000 0.994 182 E CA 1.901 58.293 56.400 -0.014 0.000 0.801 182 E CB -0.842 28.998 29.700 0.233 0.000 0.743 182 E HN 0.351 nan 8.360 nan 0.000 0.453 183 I N 0.792 121.364 120.570 0.004 0.000 2.394 183 I HA -0.245 3.925 4.170 -0.000 0.000 0.251 183 I C 1.847 177.887 176.117 -0.128 0.000 1.136 183 I CA 1.394 62.674 61.300 -0.034 0.000 1.425 183 I CB -0.129 37.829 38.000 -0.070 0.000 1.079 183 I HN 0.090 nan 8.210 nan 0.000 0.425 184 Q N -0.250 119.438 119.800 -0.187 0.000 2.061 184 Q HA -0.261 4.079 4.340 -0.000 0.000 0.204 184 Q C 2.168 177.999 176.000 -0.282 0.000 0.984 184 Q CA 1.698 57.366 55.803 -0.226 0.000 0.846 184 Q CB -0.240 28.368 28.738 -0.217 0.000 0.902 184 Q HN 0.518 nan 8.270 nan 0.000 0.421 185 Q N -0.320 119.200 119.800 -0.467 0.000 2.112 185 Q HA -0.197 4.143 4.340 -0.000 0.000 0.206 185 Q C 1.849 177.635 176.000 -0.358 0.000 0.987 185 Q CA 1.633 57.133 55.803 -0.505 0.000 0.858 185 Q CB -0.572 27.695 28.738 -0.786 0.000 0.905 185 Q HN 0.542 nan 8.270 nan 0.000 0.420 186 Y N 0.535 120.700 120.300 -0.226 0.000 2.200 186 Y HA -0.136 4.414 4.550 -0.000 0.000 0.290 186 Y C 2.440 178.254 175.900 -0.143 0.000 1.137 186 Y CA 1.123 59.158 58.100 -0.108 0.000 1.163 186 Y CB -0.418 38.045 38.460 0.006 0.000 0.988 186 Y HN 0.151 nan 8.280 nan 0.000 0.518 187 A N -0.152 122.624 122.820 -0.073 0.000 1.972 187 A HA -0.135 4.185 4.320 -0.000 0.000 0.219 187 A C 2.180 179.734 177.584 -0.049 0.000 1.169 187 A CA 1.310 53.299 52.037 -0.080 0.000 0.635 187 A CB -0.969 17.880 19.000 -0.251 0.000 0.810 187 A HN 0.485 nan 8.150 nan 0.000 0.446 188 L N -0.964 120.205 121.223 -0.091 0.000 2.056 188 L HA -0.182 4.158 4.340 -0.000 0.000 0.207 188 L C 3.083 179.910 176.870 -0.071 0.000 1.078 188 L CA 1.056 55.852 54.840 -0.073 0.000 0.749 188 L CB -0.528 41.471 42.059 -0.100 0.000 0.901 188 L HN 0.445 nan 8.230 nan 0.000 0.433 189 A N 0.055 122.821 122.820 -0.090 0.000 1.930 189 A HA -0.153 4.167 4.320 -0.000 0.000 0.217 189 A C 2.163 179.711 177.584 -0.061 0.000 1.175 189 A CA 1.134 53.128 52.037 -0.073 0.000 0.627 189 A CB -0.401 18.549 19.000 -0.083 0.000 0.815 189 A HN 0.245 nan 8.150 nan 0.000 0.443 190 I N 0.048 120.572 120.570 -0.076 0.000 2.226 190 I HA -0.235 3.935 4.170 -0.000 0.000 0.245 190 I C 2.928 178.996 176.117 -0.081 0.000 1.100 190 I CA 1.486 62.686 61.300 -0.166 0.000 1.374 190 I CB -1.538 36.373 38.000 -0.147 0.000 1.057 190 I HN 0.368 nan 8.210 nan 0.000 0.413 191 A N 0.473 123.277 122.820 -0.027 0.000 1.902 191 A HA -0.207 4.113 4.320 -0.000 0.000 0.217 191 A C 2.461 179.905 177.584 -0.233 0.000 1.181 191 A CA 1.217 53.247 52.037 -0.012 0.000 0.623 191 A CB -0.526 18.532 19.000 0.097 0.000 0.818 191 A HN 0.208 nan 8.150 nan 0.000 0.443 192 R N 0.083 120.487 120.500 -0.161 0.000 2.083 192 R HA -0.110 4.230 4.340 -0.000 0.000 0.237 192 R C 1.924 178.133 176.300 -0.152 0.000 1.137 192 R CA 1.919 57.912 56.100 -0.178 0.000 0.951 192 R CB -0.756 29.489 30.300 -0.091 0.000 0.851 192 R HN 0.636 nan 8.270 nan 0.000 0.434 193 I N -0.064 120.481 120.570 -0.043 0.000 2.252 193 I HA -0.272 3.898 4.170 -0.000 0.000 0.245 193 I C 2.247 178.404 176.117 0.067 0.000 1.102 193 I CA 0.840 62.177 61.300 0.061 0.000 1.385 193 I CB -0.386 37.756 38.000 0.237 0.000 1.064 193 I HN 0.053 nan 8.210 nan 0.000 0.414 194 F N 2.166 121.973 119.950 -0.238 0.000 2.134 194 F HA -0.246 4.281 4.527 -0.000 0.000 0.299 194 F C 2.477 178.132 175.800 -0.241 0.000 1.097 194 F CA 1.767 59.585 58.000 -0.304 0.000 1.264 194 F CB -0.476 38.320 39.000 -0.341 0.000 1.001 194 F HN -0.104 nan 8.300 nan 0.000 0.479 195 K N 0.009 120.040 120.400 -0.616 0.000 2.057 195 K HA -0.194 4.126 4.320 -0.000 0.000 0.207 195 K C 2.098 178.534 176.600 -0.273 0.000 1.049 195 K CA 1.565 57.405 56.287 -0.746 0.000 0.931 195 K CB -0.217 31.649 32.500 -1.056 0.000 0.714 195 K HN 0.141 nan 8.250 nan 0.000 0.440 196 E N 0.674 120.775 120.200 -0.165 0.000 2.077 196 E HA -0.149 4.201 4.350 -0.000 0.000 0.193 196 E C 1.713 178.296 176.600 -0.028 0.000 0.989 196 E CA 1.124 57.484 56.400 -0.067 0.000 0.800 196 E CB 0.180 29.863 29.700 -0.027 0.000 0.746 196 E HN 0.265 nan 8.360 nan 0.000 0.452 197 K N -0.990 119.437 120.400 0.046 0.000 2.323 197 K HA 0.096 4.416 4.320 -0.000 0.000 0.197 197 K C 0.857 177.474 176.600 0.029 0.000 1.043 197 K CA 0.183 56.516 56.287 0.077 0.000 0.997 197 K CB 0.295 32.940 32.500 0.242 0.000 0.807 197 K HN 0.009 nan 8.250 nan 0.000 0.497 198 C N 2.203 121.493 119.300 -0.017 0.000 3.495 198 C HA 0.282 4.742 4.460 -0.000 0.000 0.201 198 C C -1.820 173.105 174.990 -0.109 0.000 1.408 198 C CA -1.214 57.760 59.018 -0.074 0.000 1.367 198 C CB 0.924 28.651 27.740 -0.021 0.000 1.845 198 C HN 0.140 nan 8.230 nan 0.000 0.500 199 P HA -0.134 nan 4.420 nan 0.000 0.214 199 P C 1.417 178.887 177.300 0.283 0.000 1.163 199 P CA 1.760 64.912 63.100 0.087 0.000 0.889 199 P CB 0.068 31.797 31.700 0.049 0.000 0.790 200 W N -0.369 120.963 121.300 0.053 0.000 2.355 200 W HA -0.072 4.588 4.660 -0.000 0.000 0.309 200 W C 2.459 179.026 176.519 0.080 0.000 1.206 200 W CA 1.373 58.765 57.345 0.077 0.000 1.284 200 W CB -2.405 27.114 29.460 0.099 0.000 1.145 200 W HN -0.031 nan 8.180 nan 0.000 0.502 201 T N 0.643 115.381 114.554 0.306 0.000 2.708 201 T HA -0.232 4.118 4.350 -0.000 0.000 0.266 201 T C 1.609 176.332 174.700 0.039 0.000 1.037 201 T CA 1.618 63.819 62.100 0.168 0.000 1.146 201 T CB -0.829 68.134 68.868 0.159 0.000 0.865 201 T HN -0.011 nan 8.240 nan 0.000 0.435 202 F N 1.891 121.690 119.950 -0.250 0.000 2.102 202 F HA -0.075 4.452 4.527 -0.000 0.000 0.298 202 F C 2.473 178.293 175.800 0.033 0.000 1.105 202 F CA 1.735 59.601 58.000 -0.224 0.000 1.239 202 F CB -0.394 38.369 39.000 -0.394 0.000 0.991 202 F HN 0.194 nan 8.300 nan 0.000 0.474 203 E N 0.095 120.296 120.200 0.001 0.000 2.058 203 E HA -0.223 4.127 4.350 -0.000 0.000 0.194 203 E C 2.253 178.789 176.600 -0.107 0.000 0.997 203 E CA 1.250 57.603 56.400 -0.079 0.000 0.801 203 E CB -0.393 29.348 29.700 0.067 0.000 0.746 203 E HN 0.435 nan 8.360 nan 0.000 0.450 204 A N 0.659 123.499 122.820 0.034 0.000 1.877 204 A HA -0.185 4.135 4.320 -0.000 0.000 0.216 204 A C 2.060 179.698 177.584 0.090 0.000 1.186 204 A CA 1.466 53.583 52.037 0.133 0.000 0.620 204 A CB -1.018 18.103 19.000 0.201 0.000 0.822 204 A HN 0.553 nan 8.150 nan 0.000 0.443 205 F N 0.831 120.705 119.950 -0.126 0.000 2.069 205 F HA -0.190 4.337 4.527 -0.000 0.000 0.298 205 F C 1.921 177.611 175.800 -0.184 0.000 1.113 205 F CA 1.776 59.695 58.000 -0.135 0.000 1.214 205 F CB -0.441 38.486 39.000 -0.121 0.000 0.978 205 F HN 0.139 nan 8.300 nan 0.000 0.474 206 L N 0.009 120.896 121.223 -0.560 0.000 2.083 206 L HA -0.234 4.106 4.340 -0.000 0.000 0.209 206 L C 2.454 179.061 176.870 -0.437 0.000 1.083 206 L CA 1.686 56.151 54.840 -0.626 0.000 0.752 206 L CB -0.725 40.958 42.059 -0.627 0.000 0.899 206 L HN 0.211 nan 8.230 nan 0.000 0.433 207 K N -1.049 119.080 120.400 -0.452 0.000 2.116 207 K HA -0.102 4.218 4.320 -0.000 0.000 0.203 207 K C 1.611 177.729 176.600 -0.803 0.000 1.052 207 K CA 1.293 57.177 56.287 -0.671 0.000 0.952 207 K CB 0.126 32.060 32.500 -0.943 0.000 0.729 207 K HN 0.289 nan 8.250 nan 0.000 0.446 208 Y N -1.875 118.323 120.300 -0.170 0.000 2.526 208 Y HA 0.290 4.840 4.550 -0.000 0.000 0.265 208 Y C 1.784 177.594 175.900 -0.150 0.000 1.092 208 Y CA 0.043 58.056 58.100 -0.146 0.000 1.277 208 Y CB 0.496 38.879 38.460 -0.130 0.000 1.228 208 Y HN -0.044 nan 8.280 nan 0.000 0.507 209 A N -1.200 121.584 122.820 -0.061 0.000 2.108 209 A HA 0.077 4.397 4.320 -0.000 0.000 0.206 209 A C -0.027 177.417 177.584 -0.233 0.000 1.212 209 A CA -0.172 51.829 52.037 -0.060 0.000 0.843 209 A CB -0.587 18.503 19.000 0.151 0.000 0.902 209 A HN 0.283 nan 8.150 nan 0.000 0.477 210 Y N 2.526 122.318 120.300 -0.847 0.000 2.802 210 Y HA 0.080 4.629 4.550 -0.000 0.000 0.333 210 Y C 0.985 176.677 175.900 -0.346 0.000 1.244 210 Y CA 0.432 58.018 58.100 -0.856 0.000 1.558 210 Y CB 0.448 38.282 38.460 -1.044 0.000 1.233 210 Y HN 0.204 nan 8.280 nan 0.000 0.547 211 K N 4.077 124.120 120.400 -0.594 0.000 2.352 211 K HA 0.195 4.515 4.320 -0.000 0.000 0.194 211 K C 1.274 177.447 176.600 -0.713 0.000 1.038 211 K CA 0.413 56.397 56.287 -0.504 0.000 1.023 211 K CB 0.335 32.706 32.500 -0.214 0.000 0.840 211 K HN 0.816 nan 8.250 nan 0.000 0.519 212 G N 1.781 109.842 108.800 -1.231 0.000 2.486 212 G HA2 -0.052 3.908 3.960 -0.000 0.000 0.272 212 G HA3 -0.052 3.908 3.960 -0.000 0.000 0.272 212 G C 0.204 174.667 174.900 -0.728 0.000 1.426 212 G CA 0.222 44.838 45.100 -0.808 0.000 1.058 212 G HN 0.304 nan 8.290 nan 0.000 0.531 213 D N -2.326 117.959 120.400 -0.192 0.000 2.453 213 D HA -0.065 4.575 4.640 -0.000 0.000 0.256 213 D C 1.965 178.333 176.300 0.114 0.000 1.152 213 D CA 0.206 54.184 54.000 -0.036 0.000 0.818 213 D CB -0.167 40.565 40.800 -0.113 0.000 1.259 213 D HN 0.515 nan 8.370 nan 0.000 0.531 214 I N -1.000 119.668 120.570 0.163 0.000 3.059 214 I HA 0.188 4.358 4.170 -0.000 0.000 0.270 214 I C 0.789 176.970 176.117 0.106 0.000 1.238 214 I CA -0.114 61.252 61.300 0.111 0.000 1.478 214 I CB -0.025 38.017 38.000 0.069 0.000 1.097 214 I HN -0.188 nan 8.210 nan 0.000 0.455 215 L N 0.000 121.301 121.223 0.130 0.000 2.949 215 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 215 L CA 0.000 54.819 54.840 -0.035 0.000 0.813 215 L CB 0.000 41.819 42.059 -0.400 0.000 0.961 215 L HN 0.000 nan 8.230 nan 0.000 0.502