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 1vqt_1_A DATA FIRST_RESID -1 DATA SEQUENCE HHMTPVLSLD MEDPIRFIDE NGSFEVVKVG HNLAIHGKKI FDELAKRNLK DATA SEQUENCE IILDLKFCDI PSTVERSIKS WDHPAIIGFT VHSCAGYESV ERALSATDKH DATA SEQUENCE VFVVVKLTSM EGSLEDYMDR IEKLNKLGCD FVLPGPWAKA LREKIKGKIL DATA SEQUENCE VPGIRXXXXX XXXXDVVTLE EMKGIANFAV LGREIYLSEN PREKIKRIKE 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 -1 H HA 0.000 nan 4.556 nan 0.000 0.296 -1 H C 0.000 175.148 175.328 -0.301 0.000 0.993 -1 H CA 0.000 55.824 56.048 -0.374 0.000 1.023 -1 H CB 0.000 29.599 29.762 -0.272 0.000 1.292 0 H N 1.214 120.275 119.070 -0.015 0.000 2.488 0 H HA 0.281 4.884 4.556 0.079 0.000 0.322 0 H C -0.252 174.978 175.328 -0.162 0.000 1.078 0 H CA -0.354 55.642 56.048 -0.087 0.000 1.260 0 H CB 1.668 31.385 29.762 -0.075 0.000 1.425 0 H HN 0.212 nan 8.280 nan 0.000 0.471 1 M N 2.853 122.416 119.600 -0.062 0.000 2.101 1 M HA 0.220 4.786 4.480 0.143 0.000 0.340 1 M C -0.760 175.426 176.300 -0.190 0.000 1.057 1 M CA -0.386 54.821 55.300 -0.155 0.000 0.984 1 M CB 0.540 33.058 32.600 -0.137 0.000 1.560 1 M HN 0.398 nan 8.290 nan 0.000 0.435 2 T N 7.368 121.742 114.554 -0.300 0.000 2.743 2 T HA 0.433 4.869 4.350 0.143 0.000 0.293 2 T C -2.504 172.072 174.700 -0.207 0.000 0.945 2 T CA -0.980 60.967 62.100 -0.256 0.000 1.030 2 T CB 0.485 69.151 68.868 -0.337 0.000 0.912 2 T HN 0.472 nan 8.240 nan 0.000 0.483 3 P HA 0.392 nan 4.420 nan 0.000 0.278 3 P C -1.039 176.061 177.300 -0.333 0.000 1.238 3 P CA -0.451 62.344 63.100 -0.508 0.000 0.794 3 P CB 0.884 31.901 31.700 -1.138 0.000 0.955 4 V N 3.889 123.703 119.914 -0.167 0.000 2.531 4 V HA 0.228 4.434 4.120 0.143 0.000 0.301 4 V C -0.083 176.124 176.094 0.188 0.000 1.034 4 V CA -0.824 61.510 62.300 0.056 0.000 0.865 4 V CB 1.868 33.702 31.823 0.019 0.000 0.995 4 V HN 0.386 nan 8.190 nan 0.000 0.424 5 L N 4.313 125.732 121.223 0.326 0.000 2.261 5 L HA 0.509 4.935 4.340 0.143 0.000 0.289 5 L C 0.524 177.459 176.870 0.108 0.000 1.059 5 L CA 0.650 55.662 54.840 0.286 0.000 0.816 5 L CB 1.312 43.518 42.059 0.245 0.000 1.191 5 L HN 0.700 nan 8.230 nan 0.000 0.431 6 S N 5.354 121.101 115.700 0.077 0.000 2.488 6 S HA 0.307 4.863 4.470 0.143 0.000 0.278 6 S C 0.343 174.923 174.600 -0.034 0.000 1.259 6 S CA -0.467 57.743 58.200 0.017 0.000 1.061 6 S CB -0.056 63.164 63.200 0.034 0.000 0.910 6 S HN 0.615 nan 8.310 nan 0.000 0.491 7 L N 5.430 126.607 121.223 -0.077 0.000 2.583 7 L HA 0.275 4.701 4.340 0.143 0.000 0.239 7 L C 0.245 177.000 176.870 -0.192 0.000 1.347 7 L CA -0.181 54.573 54.840 -0.143 0.000 1.246 7 L CB -0.121 41.892 42.059 -0.076 0.000 1.496 7 L HN 0.618 nan 8.230 nan 0.000 0.413 8 D N 0.653 120.878 120.400 -0.291 0.000 2.369 8 D HA 0.065 4.791 4.640 0.143 0.000 0.211 8 D C 1.015 177.016 176.300 -0.499 0.000 1.077 8 D CA 0.130 53.966 54.000 -0.274 0.000 0.842 8 D CB 0.458 41.202 40.800 -0.095 0.000 0.947 8 D HN 0.346 nan 8.370 nan 0.000 0.509 9 M N -0.304 118.825 119.600 -0.785 0.000 2.163 9 M HA 0.344 4.910 4.480 0.143 0.000 0.305 9 M C 1.404 177.516 176.300 -0.313 0.000 1.166 9 M CA -0.164 54.682 55.300 -0.755 0.000 1.132 9 M CB -0.293 31.762 32.600 -0.909 0.000 1.413 9 M HN -0.126 nan 8.290 nan 0.000 0.478 10 E N 1.064 121.152 120.200 -0.186 0.000 2.048 10 E HA -0.217 4.219 4.350 0.143 0.000 0.202 10 E C 0.422 176.998 176.600 -0.040 0.000 1.021 10 E CA 2.330 58.685 56.400 -0.075 0.000 0.825 10 E CB -0.508 29.175 29.700 -0.029 0.000 0.756 10 E HN 0.843 nan 8.360 nan 0.000 0.454 11 D N -0.886 119.500 120.400 -0.023 0.000 2.434 11 D HA 0.313 5.039 4.640 0.143 0.000 0.275 11 D C -2.191 174.121 176.300 0.020 0.000 1.172 11 D CA -2.362 51.643 54.000 0.008 0.000 0.916 11 D CB 1.382 42.195 40.800 0.022 0.000 1.041 11 D HN -0.080 nan 8.370 nan 0.000 0.501 12 P HA -0.091 nan 4.420 nan 0.000 0.215 12 P C 1.740 179.080 177.300 0.067 0.000 1.157 12 P CA 0.860 63.961 63.100 0.000 0.000 0.874 12 P CB 0.471 32.154 31.700 -0.028 0.000 0.790 13 I N -1.105 119.482 120.570 0.029 0.000 2.286 13 I HA -0.227 4.028 4.170 0.143 0.000 0.248 13 I C 2.705 178.840 176.117 0.030 0.000 1.115 13 I CA 1.212 62.525 61.300 0.022 0.000 1.392 13 I CB -0.359 37.629 38.000 -0.020 0.000 1.065 13 I HN -0.101 nan 8.210 nan 0.000 0.418 14 R N 0.764 121.283 120.500 0.032 0.000 2.092 14 R HA -0.215 4.211 4.340 0.143 0.000 0.231 14 R C 2.439 178.762 176.300 0.037 0.000 1.119 14 R CA 1.448 57.562 56.100 0.024 0.000 0.970 14 R CB -0.395 29.918 30.300 0.021 0.000 0.864 14 R HN 0.236 nan 8.270 nan 0.000 0.440 15 F N 1.332 121.256 119.950 -0.042 0.000 2.095 15 F HA -0.170 4.442 4.527 0.142 0.000 0.298 15 F C 1.883 177.658 175.800 -0.042 0.000 1.104 15 F CA 1.651 59.627 58.000 -0.041 0.000 1.232 15 F CB -0.115 38.852 39.000 -0.056 0.000 0.987 15 F HN -0.035 nan 8.300 nan 0.000 0.475 16 I N -0.006 120.637 120.570 0.123 0.000 2.286 16 I HA -0.254 4.002 4.170 0.143 0.000 0.245 16 I C 1.929 178.008 176.117 -0.064 0.000 1.104 16 I CA 1.234 62.561 61.300 0.044 0.000 1.397 16 I CB -0.559 37.492 38.000 0.086 0.000 1.072 16 I HN 0.062 nan 8.210 nan 0.000 0.417 17 D N 0.886 121.257 120.400 -0.050 0.000 2.117 17 D HA -0.175 4.551 4.640 0.143 0.000 0.197 17 D C 2.082 178.321 176.300 -0.103 0.000 0.987 17 D CA 1.287 55.250 54.000 -0.061 0.000 0.829 17 D CB -0.159 40.618 40.800 -0.039 0.000 0.961 17 D HN 0.447 nan 8.370 nan 0.000 0.460 18 E N -0.148 119.961 120.200 -0.152 0.000 2.170 18 E HA 0.006 4.442 4.350 0.143 0.000 0.191 18 E C 1.266 177.717 176.600 -0.247 0.000 0.981 18 E CA 0.495 56.786 56.400 -0.181 0.000 0.830 18 E CB 0.162 29.755 29.700 -0.178 0.000 0.775 18 E HN 0.236 nan 8.360 nan 0.000 0.470 19 N N -0.429 118.040 118.700 -0.386 0.000 2.257 19 N HA 0.096 4.922 4.740 0.143 0.000 0.200 19 N C 0.712 176.047 175.510 -0.292 0.000 1.163 19 N CA 0.849 53.638 53.050 -0.434 0.000 0.891 19 N CB 1.910 39.858 38.487 -0.899 0.000 1.067 19 N HN 0.127 nan 8.380 nan 0.000 0.497 20 G N 0.933 109.600 108.800 -0.222 0.000 2.681 20 G HA2 -0.136 3.910 3.960 0.143 0.000 0.220 20 G HA3 -0.136 3.910 3.960 0.143 0.000 0.220 20 G C -0.724 174.108 174.900 -0.112 0.000 1.353 20 G CA -0.021 44.997 45.100 -0.137 0.000 0.872 20 G HN 0.400 nan 8.290 nan 0.000 0.557 21 S N -1.925 113.701 115.700 -0.122 0.000 2.587 21 S HA 0.703 5.259 4.470 0.143 0.000 0.269 21 S C -0.722 173.768 174.600 -0.185 0.000 1.154 21 S CA -0.395 57.723 58.200 -0.136 0.000 0.824 21 S CB 0.753 63.956 63.200 0.005 0.000 1.118 21 S HN 1.179 nan 8.310 nan 0.000 0.462 22 F N 2.455 122.448 119.950 0.071 0.000 2.444 22 F HA 0.346 4.962 4.527 0.148 0.000 0.331 22 F C 2.137 177.965 175.800 0.048 0.000 1.167 22 F CA -0.139 57.892 58.000 0.052 0.000 1.262 22 F CB 0.332 39.362 39.000 0.051 0.000 1.196 22 F HN 0.916 nan 8.300 nan 0.000 0.583 23 E N 0.372 120.718 120.200 0.244 0.000 2.118 23 E HA -0.119 4.317 4.350 0.143 0.000 0.195 23 E C -0.236 176.447 176.600 0.138 0.000 0.992 23 E CA 0.892 57.380 56.400 0.147 0.000 0.804 23 E CB 0.208 29.979 29.700 0.118 0.000 0.741 23 E HN 0.312 nan 8.360 nan 0.000 0.458 24 V N 2.446 122.462 119.914 0.170 0.000 2.427 24 V HA 0.276 4.482 4.120 0.143 0.000 0.286 24 V C 0.108 176.277 176.094 0.125 0.000 1.034 24 V CA -0.577 61.801 62.300 0.129 0.000 0.893 24 V CB 1.225 33.140 31.823 0.154 0.000 0.982 24 V HN 0.198 nan 8.190 nan 0.000 0.452 25 V N 1.984 121.931 119.914 0.054 0.000 2.914 25 V HA 0.697 4.903 4.120 0.143 0.000 0.314 25 V C -0.580 175.490 176.094 -0.040 0.000 1.084 25 V CA -1.122 61.199 62.300 0.036 0.000 0.963 25 V CB 1.881 33.726 31.823 0.036 0.000 1.025 25 V HN 0.818 nan 8.190 nan 0.000 0.432 26 K N 2.441 122.810 120.400 -0.053 0.000 2.240 26 K HA 0.729 5.135 4.320 0.143 0.000 0.271 26 K C -1.453 175.087 176.600 -0.100 0.000 1.018 26 K CA -0.566 55.654 56.287 -0.113 0.000 0.874 26 K CB 1.809 34.231 32.500 -0.131 0.000 1.098 26 K HN 0.730 nan 8.250 nan 0.000 0.458 27 V N 3.690 123.528 119.914 -0.127 0.000 2.398 27 V HA 0.529 4.735 4.120 0.143 0.000 0.286 27 V C 0.608 176.607 176.094 -0.159 0.000 1.026 27 V CA -0.481 61.763 62.300 -0.094 0.000 0.868 27 V CB 1.368 33.180 31.823 -0.018 0.000 0.982 27 V HN 1.010 nan 8.190 nan 0.000 0.443 28 G N 1.547 110.262 108.800 -0.141 0.000 3.107 28 G HA2 0.321 4.367 3.960 0.143 0.000 0.232 28 G HA3 0.321 4.367 3.960 0.143 0.000 0.232 28 G C 0.549 175.330 174.900 -0.198 0.000 1.339 28 G CA -0.266 44.710 45.100 -0.206 0.000 1.033 28 G HN 0.665 nan 8.290 nan 0.000 0.567 29 H N 0.625 119.641 119.070 -0.091 0.000 2.457 29 H HA -0.125 4.518 4.556 0.145 0.000 0.294 29 H C 2.458 177.754 175.328 -0.054 0.000 1.064 29 H CA 1.663 57.671 56.048 -0.066 0.000 1.330 29 H CB 0.112 29.846 29.762 -0.046 0.000 1.395 29 H HN 0.542 nan 8.280 nan 0.000 0.541 30 N N 1.401 120.137 118.700 0.059 0.000 2.272 30 N HA -0.135 4.691 4.740 0.143 0.000 0.185 30 N C 1.742 177.254 175.510 0.003 0.000 1.014 30 N CA 0.861 53.919 53.050 0.012 0.000 0.870 30 N CB -0.635 37.848 38.487 -0.007 0.000 0.975 30 N HN 0.362 nan 8.380 nan 0.000 0.433 31 L N -0.479 120.759 121.223 0.026 0.000 2.470 31 L HA 0.303 4.729 4.340 0.143 0.000 0.219 31 L C 2.472 179.388 176.870 0.077 0.000 1.071 31 L CA 0.408 55.316 54.840 0.113 0.000 0.850 31 L CB -0.194 41.941 42.059 0.125 0.000 1.040 31 L HN 0.110 nan 8.230 nan 0.000 0.475 32 A N 1.268 124.096 122.820 0.013 0.000 2.076 32 A HA -0.196 4.210 4.320 0.143 0.000 0.220 32 A C 2.134 179.807 177.584 0.149 0.000 1.160 32 A CA 1.518 53.597 52.037 0.069 0.000 0.653 32 A CB -0.776 18.179 19.000 -0.075 0.000 0.801 32 A HN 0.565 nan 8.150 nan 0.000 0.455 33 I N -3.784 116.780 120.570 -0.011 0.000 2.530 33 I HA -0.249 4.007 4.170 0.143 0.000 0.257 33 I C 1.832 177.846 176.117 -0.173 0.000 1.179 33 I CA 1.701 62.938 61.300 -0.105 0.000 1.440 33 I CB -0.836 37.030 38.000 -0.225 0.000 1.087 33 I HN 0.287 nan 8.210 nan 0.000 0.440 34 H N 2.030 121.121 119.070 0.036 0.000 2.547 34 H HA 0.296 4.937 4.556 0.142 0.000 0.272 34 H C 1.565 176.873 175.328 -0.032 0.000 0.989 34 H CA 0.631 56.677 56.048 -0.005 0.000 1.214 34 H CB -0.388 29.360 29.762 -0.024 0.000 1.389 34 H HN 0.588 nan 8.280 nan 0.000 0.577 35 G N 1.082 109.930 108.800 0.080 0.000 2.782 35 G HA2 -0.302 3.744 3.960 0.143 0.000 0.228 35 G HA3 -0.302 3.744 3.960 0.143 0.000 0.228 35 G C 0.628 175.427 174.900 -0.168 0.000 1.372 35 G CA 0.000 45.090 45.100 -0.018 0.000 0.862 35 G HN 0.313 nan 8.290 nan 0.000 0.547 36 K N -0.055 120.179 120.400 -0.276 0.000 2.442 36 K HA -0.012 4.394 4.320 0.143 0.000 0.198 36 K C 2.336 178.727 176.600 -0.348 0.000 1.042 36 K CA 1.281 57.271 56.287 -0.496 0.000 0.958 36 K CB -0.099 32.326 32.500 -0.125 0.000 0.766 36 K HN 0.436 nan 8.250 nan 0.000 0.474 37 K N 0.500 120.803 120.400 -0.162 0.000 2.442 37 K HA -0.103 4.302 4.320 0.143 0.000 0.198 37 K C 1.733 178.285 176.600 -0.081 0.000 1.042 37 K CA 0.513 56.761 56.287 -0.065 0.000 0.958 37 K CB -0.018 32.468 32.500 -0.024 0.000 0.766 37 K HN 0.074 nan 8.250 nan 0.000 0.474 38 I N 0.534 121.006 120.570 -0.162 0.000 2.493 38 I HA -0.217 4.039 4.170 0.143 0.000 0.254 38 I C 1.308 177.436 176.117 0.019 0.000 1.160 38 I CA 1.177 62.424 61.300 -0.089 0.000 1.445 38 I CB -0.074 37.895 38.000 -0.052 0.000 1.086 38 I HN -0.023 nan 8.210 nan 0.000 0.433 39 F N 0.417 120.293 119.950 -0.124 0.000 2.325 39 F HA -0.101 4.516 4.527 0.150 0.000 0.299 39 F C 2.266 177.931 175.800 -0.224 0.000 1.090 39 F CA 0.624 58.425 58.000 -0.333 0.000 1.392 39 F CB -1.396 37.060 39.000 -0.906 0.000 1.053 39 F HN 0.131 nan 8.300 nan 0.000 0.521 40 D N 0.285 120.749 120.400 0.107 0.000 2.097 40 D HA -0.134 4.592 4.640 0.143 0.000 0.195 40 D C 2.145 178.511 176.300 0.111 0.000 0.989 40 D CA 1.105 55.212 54.000 0.180 0.000 0.827 40 D CB -0.258 40.633 40.800 0.152 0.000 0.966 40 D HN 0.230 nan 8.370 nan 0.000 0.456 41 E N 0.295 120.534 120.200 0.064 0.000 2.150 41 E HA -0.081 4.354 4.350 0.143 0.000 0.193 41 E C 2.460 179.091 176.600 0.051 0.000 0.985 41 E CA 0.318 56.742 56.400 0.040 0.000 0.814 41 E CB -0.097 29.605 29.700 0.002 0.000 0.752 41 E HN 0.367 nan 8.360 nan 0.000 0.466 42 L N 0.255 121.520 121.223 0.071 0.000 2.095 42 L HA -0.052 4.374 4.340 0.143 0.000 0.204 42 L C 2.591 179.508 176.870 0.078 0.000 1.080 42 L CA 0.934 55.816 54.840 0.070 0.000 0.759 42 L CB -0.511 41.595 42.059 0.078 0.000 0.914 42 L HN 0.024 nan 8.230 nan 0.000 0.439 43 A N 0.628 123.515 122.820 0.113 0.000 1.902 43 A HA -0.260 4.146 4.320 0.143 0.000 0.217 43 A C 2.328 179.968 177.584 0.093 0.000 1.181 43 A CA 1.951 54.066 52.037 0.130 0.000 0.623 43 A CB -0.525 18.613 19.000 0.230 0.000 0.818 43 A HN 0.394 nan 8.150 nan 0.000 0.443 44 K N -0.410 120.041 120.400 0.085 0.000 2.519 44 K HA -0.064 4.341 4.320 0.143 0.000 0.196 44 K C 1.154 177.780 176.600 0.043 0.000 1.041 44 K CA 0.980 57.302 56.287 0.059 0.000 0.954 44 K CB -0.113 32.419 32.500 0.053 0.000 0.774 44 K HN 0.418 nan 8.250 nan 0.000 0.480 45 R N -0.500 120.027 120.500 0.045 0.000 2.546 45 R HA 0.089 4.515 4.340 0.143 0.000 0.320 45 R C 0.069 176.392 176.300 0.038 0.000 1.021 45 R CA 0.643 56.763 56.100 0.034 0.000 1.088 45 R CB 0.159 30.477 30.300 0.029 0.000 1.278 45 R HN 0.452 nan 8.270 nan 0.000 0.557 46 N N 0.843 119.570 118.700 0.045 0.000 2.776 46 N HA -0.159 4.666 4.740 0.143 0.000 0.249 46 N C -0.250 175.291 175.510 0.052 0.000 1.111 46 N CA 1.110 54.188 53.050 0.046 0.000 0.711 46 N CB -2.225 nan 38.487 nan 0.000 1.065 46 N HN 0.103 nan 8.380 nan 0.000 0.556 47 L N -1.415 119.842 121.223 0.056 0.000 2.334 47 L HA 0.646 5.072 4.340 0.143 0.000 0.272 47 L C 0.554 177.454 176.870 0.049 0.000 1.020 47 L CA -0.899 53.974 54.840 0.056 0.000 0.812 47 L CB 1.871 43.961 42.059 0.052 0.000 1.264 47 L HN 0.299 nan 8.230 nan 0.000 0.439 48 K N 2.031 122.457 120.400 0.043 0.000 2.259 48 K HA 0.693 5.099 4.320 0.143 0.000 0.249 48 K C -1.227 175.358 176.600 -0.024 0.000 0.942 48 K CA -0.506 55.793 56.287 0.019 0.000 0.816 48 K CB 2.433 34.962 32.500 0.049 0.000 1.155 48 K HN 0.385 nan 8.250 nan 0.000 0.428 49 I N 3.479 123.988 120.570 -0.101 0.000 2.436 49 I HA 0.353 4.609 4.170 0.143 0.000 0.289 49 I C -0.542 175.428 176.117 -0.245 0.000 1.010 49 I CA -0.686 60.501 61.300 -0.187 0.000 1.098 49 I CB 1.590 39.397 38.000 -0.322 0.000 1.266 49 I HN 0.382 nan 8.210 nan 0.000 0.434 50 I N 6.644 127.075 120.570 -0.231 0.000 2.304 50 I HA 0.205 4.461 4.170 0.143 0.000 0.291 50 I C -0.510 175.431 176.117 -0.292 0.000 1.018 50 I CA -0.674 60.464 61.300 -0.270 0.000 1.260 50 I CB 1.352 39.167 38.000 -0.308 0.000 1.390 50 I HN 0.333 nan 8.210 nan 0.000 0.475 51 L N 7.193 128.202 121.223 -0.357 0.000 2.281 51 L HA 0.293 4.718 4.340 0.143 0.000 0.285 51 L C -0.237 176.448 176.870 -0.307 0.000 1.074 51 L CA 0.360 54.998 54.840 -0.337 0.000 0.817 51 L CB 0.652 42.511 42.059 -0.334 0.000 1.168 51 L HN 0.442 nan 8.230 nan 0.000 0.434 52 D N 4.632 124.836 120.400 -0.326 0.000 2.551 52 D HA 0.225 4.950 4.640 0.143 0.000 0.294 52 D C 0.390 176.456 176.300 -0.391 0.000 1.201 52 D CA 0.033 53.848 54.000 -0.308 0.000 0.941 52 D CB 0.115 40.778 40.800 -0.228 0.000 0.995 52 D HN 0.618 nan 8.370 nan 0.000 0.502 53 L N 1.092 121.972 121.223 -0.572 0.000 2.693 53 L HA 0.254 4.680 4.340 0.143 0.000 0.235 53 L C 0.605 177.279 176.870 -0.328 0.000 1.127 53 L CA -0.287 54.199 54.840 -0.590 0.000 0.914 53 L CB -0.116 41.478 42.059 -0.774 0.000 1.193 53 L HN 0.146 nan 8.230 nan 0.000 0.502 54 K N 1.285 121.474 120.400 -0.352 0.000 3.689 54 K HA -0.198 4.208 4.320 0.143 0.000 0.276 54 K C -0.679 175.941 176.600 0.034 0.000 0.932 54 K CA 0.097 56.316 56.287 -0.113 0.000 0.758 54 K CB -1.502 31.016 32.500 0.031 0.000 1.500 54 K HN -0.001 nan 8.250 nan 0.000 0.448 55 F N -0.087 119.912 119.950 0.083 0.000 2.623 55 F HA -0.072 4.540 4.527 0.142 0.000 0.386 55 F C 1.417 177.268 175.800 0.084 0.000 1.068 55 F CA -0.595 57.451 58.000 0.077 0.000 1.265 55 F CB 0.461 39.493 39.000 0.053 0.000 1.026 55 F HN 0.325 nan 8.300 nan 0.000 0.568 56 C N 4.773 124.229 119.300 0.260 0.000 3.233 56 C HA 0.499 5.045 4.460 0.143 0.000 0.299 56 C C -0.913 174.137 174.990 0.100 0.000 1.060 56 C CA -0.331 58.777 59.018 0.150 0.000 1.382 56 C CB -0.888 26.901 27.740 0.082 0.000 1.828 56 C HN 0.914 nan 8.230 nan 0.000 0.530 57 D N 1.329 121.778 120.400 0.081 0.000 2.779 57 D HA 0.390 5.116 4.640 0.143 0.000 0.331 57 D C -0.453 175.865 176.300 0.029 0.000 1.331 57 D CA -0.374 53.653 54.000 0.045 0.000 0.866 57 D CB 1.337 42.160 40.800 0.037 0.000 1.409 57 D HN 0.599 nan 8.370 nan 0.000 0.486 58 I N -1.429 119.149 120.570 0.014 0.000 3.060 58 I HA 0.252 4.508 4.170 0.143 0.000 0.285 58 I C -1.640 174.478 176.117 0.001 0.000 1.190 58 I CA -1.177 60.128 61.300 0.009 0.000 1.363 58 I CB 0.214 38.217 38.000 0.005 0.000 1.396 58 I HN 0.142 nan 8.210 nan 0.000 0.607 59 P HA -0.199 nan 4.420 nan 0.000 0.214 59 P C 1.822 179.108 177.300 -0.023 0.000 1.163 59 P CA 2.301 65.399 63.100 -0.004 0.000 0.889 59 P CB -0.159 31.544 31.700 0.005 0.000 0.790 60 S N -1.647 114.040 115.700 -0.022 0.000 2.383 60 S HA -0.176 4.380 4.470 0.143 0.000 0.229 60 S C 1.944 176.514 174.600 -0.050 0.000 1.030 60 S CA 2.159 60.340 58.200 -0.032 0.000 1.002 60 S CB -2.048 61.138 63.200 -0.024 0.000 0.829 60 S HN 0.128 nan 8.310 nan 0.000 0.467 61 T N 1.921 116.447 114.554 -0.047 0.000 2.812 61 T HA 0.071 4.506 4.350 0.143 0.000 0.264 61 T C 1.913 176.540 174.700 -0.122 0.000 1.042 61 T CA 1.157 63.217 62.100 -0.067 0.000 1.140 61 T CB -0.471 68.374 68.868 -0.040 0.000 0.870 61 T HN 0.284 nan 8.240 nan 0.000 0.445 62 V N 1.572 121.423 119.914 -0.105 0.000 2.343 62 V HA -0.181 4.025 4.120 0.143 0.000 0.247 62 V C 2.523 178.488 176.094 -0.214 0.000 1.051 62 V CA 1.876 64.077 62.300 -0.165 0.000 1.036 62 V CB -0.559 31.237 31.823 -0.046 0.000 0.654 62 V HN 0.562 nan 8.190 nan 0.000 0.451 63 E N 0.282 120.400 120.200 -0.136 0.000 2.038 63 E HA -0.250 4.186 4.350 0.143 0.000 0.195 63 E C 2.558 179.064 176.600 -0.157 0.000 1.000 63 E CA 1.924 58.244 56.400 -0.132 0.000 0.803 63 E CB -0.015 29.637 29.700 -0.081 0.000 0.750 63 E HN 0.422 nan 8.360 nan 0.000 0.448 64 R N -0.175 120.242 120.500 -0.138 0.000 2.105 64 R HA -0.059 4.367 4.340 0.143 0.000 0.239 64 R C 2.699 178.899 176.300 -0.166 0.000 1.135 64 R CA 1.305 57.330 56.100 -0.125 0.000 0.967 64 R CB -1.084 29.158 30.300 -0.097 0.000 0.861 64 R HN 0.336 nan 8.270 nan 0.000 0.442 65 S N 0.501 116.034 115.700 -0.279 0.000 2.383 65 S HA 0.045 4.601 4.470 0.143 0.000 0.227 65 S C 1.971 176.383 174.600 -0.313 0.000 1.026 65 S CA 1.306 59.279 58.200 -0.378 0.000 0.981 65 S CB -0.264 62.401 63.200 -0.891 0.000 0.818 65 S HN 0.325 nan 8.310 nan 0.000 0.472 66 I N 1.617 121.922 120.570 -0.441 0.000 2.113 66 I HA -0.207 4.049 4.170 0.143 0.000 0.238 66 I C 2.405 178.436 176.117 -0.145 0.000 1.070 66 I CA 1.250 62.300 61.300 -0.416 0.000 1.332 66 I CB -0.304 37.350 38.000 -0.578 0.000 1.044 66 I HN 0.206 nan 8.210 nan 0.000 0.402 67 K N 0.397 120.729 120.400 -0.114 0.000 2.103 67 K HA -0.147 4.259 4.320 0.143 0.000 0.207 67 K C 2.287 178.907 176.600 0.033 0.000 1.048 67 K CA 1.654 57.929 56.287 -0.020 0.000 0.930 67 K CB -0.199 32.274 32.500 -0.045 0.000 0.716 67 K HN 0.222 nan 8.250 nan 0.000 0.444 68 S N 0.049 115.748 115.700 -0.000 0.000 2.368 68 S HA -0.113 4.443 4.470 0.143 0.000 0.224 68 S C 1.426 176.049 174.600 0.038 0.000 1.029 68 S CA 0.984 59.158 58.200 -0.045 0.000 0.988 68 S CB -0.189 62.912 63.200 -0.164 0.000 0.838 68 S HN 0.420 nan 8.310 nan 0.000 0.462 69 W N 1.710 123.127 121.300 0.194 0.000 3.003 69 W HA 0.231 4.977 4.660 0.143 0.000 0.257 69 W C 0.511 177.322 176.519 0.485 0.000 1.308 69 W CA -0.594 56.982 57.345 0.385 0.000 1.529 69 W CB -0.056 29.717 29.460 0.522 0.000 1.115 69 W HN 0.108 nan 8.180 nan 0.000 0.659 70 D N 0.334 121.091 120.400 0.594 0.000 2.423 70 D HA -0.039 4.687 4.640 0.143 0.000 0.238 70 D C -0.342 176.228 176.300 0.450 0.000 1.142 70 D CA 0.953 55.281 54.000 0.547 0.000 0.884 70 D CB 0.416 41.455 40.800 0.398 0.000 1.199 70 D HN -0.007 nan 8.370 nan 0.000 0.438 71 H N 2.146 121.352 119.070 0.226 0.000 3.046 71 H HA 0.215 4.856 4.556 0.141 0.000 0.361 71 H C -2.233 173.139 175.328 0.073 0.000 1.235 71 H CA -1.441 54.714 56.048 0.178 0.000 1.146 71 H CB 2.221 32.127 29.762 0.240 0.000 1.859 71 H HN 0.145 nan 8.280 nan 0.000 0.548 72 P HA -0.065 nan 4.420 nan 0.000 0.218 72 P C 0.951 178.255 177.300 0.007 0.000 1.148 72 P CA 1.953 64.972 63.100 -0.135 0.000 0.822 72 P CB 0.036 31.606 31.700 -0.217 0.000 0.784 73 A N -1.235 121.704 122.820 0.200 0.000 2.167 73 A HA 0.003 4.409 4.320 0.143 0.000 0.214 73 A C 1.162 178.752 177.584 0.011 0.000 1.151 73 A CA 0.319 52.463 52.037 0.178 0.000 0.735 73 A CB -1.036 18.128 19.000 0.274 0.000 0.802 73 A HN 0.141 nan 8.150 nan 0.000 0.467 74 I N 0.813 121.353 120.570 -0.049 0.000 2.441 74 I HA 0.123 4.379 4.170 0.143 0.000 0.287 74 I C 1.123 177.117 176.117 -0.205 0.000 1.049 74 I CA -0.086 61.058 61.300 -0.260 0.000 1.381 74 I CB 1.392 39.139 38.000 -0.420 0.000 1.409 74 I HN 0.452 nan 8.210 nan 0.000 0.523 75 I N 2.322 122.770 120.570 -0.203 0.000 4.139 75 I HA 0.566 4.822 4.170 0.143 0.000 0.335 75 I C 0.602 176.658 176.117 -0.102 0.000 1.327 75 I CA -0.135 61.109 61.300 -0.094 0.000 1.112 75 I CB 0.547 38.575 38.000 0.046 0.000 1.058 75 I HN 0.526 nan 8.210 nan 0.000 0.396 76 G N 0.694 109.320 108.800 -0.290 0.000 2.579 76 G HA2 0.578 4.624 3.960 0.143 0.000 0.292 76 G HA3 0.578 4.624 3.960 0.143 0.000 0.292 76 G C -1.890 172.727 174.900 -0.472 0.000 1.484 76 G CA -0.509 44.469 45.100 -0.203 0.000 0.813 76 G HN 0.028 nan 8.290 nan 0.000 0.515 77 F N 0.415 120.415 119.950 0.083 0.000 2.565 77 F HA 0.659 5.273 4.527 0.144 0.000 0.313 77 F C 0.745 176.583 175.800 0.064 0.000 1.091 77 F CA -0.746 57.270 58.000 0.027 0.000 0.915 77 F CB 2.820 41.870 39.000 0.083 0.000 1.208 77 F HN 0.544 nan 8.300 nan 0.000 0.453 78 T N -0.195 114.415 114.554 0.092 0.000 2.875 78 T HA 0.821 5.257 4.350 0.143 0.000 0.284 78 T C -0.805 173.878 174.700 -0.028 0.000 0.995 78 T CA -0.643 61.485 62.100 0.047 0.000 1.060 78 T CB 1.418 70.260 68.868 -0.045 0.000 0.967 78 T HN 0.398 nan 8.240 nan 0.000 0.476 79 V N 2.813 122.769 119.914 0.070 0.000 2.841 79 V HA 0.372 4.578 4.120 0.143 0.000 0.310 79 V C -0.536 175.629 176.094 0.118 0.000 1.090 79 V CA -1.036 61.339 62.300 0.125 0.000 0.930 79 V CB 1.911 33.825 31.823 0.153 0.000 1.014 79 V HN 0.995 nan 8.190 nan 0.000 0.425 80 H N 2.321 121.432 119.070 0.068 0.000 2.502 80 H HA 0.223 4.866 4.556 0.145 0.000 0.327 80 H C 1.349 176.711 175.328 0.057 0.000 1.099 80 H CA 0.513 56.596 56.048 0.058 0.000 1.323 80 H CB 2.171 31.964 29.762 0.052 0.000 1.450 80 H HN 0.833 nan 8.280 nan 0.000 0.502 81 S N 2.230 117.948 115.700 0.030 0.000 2.402 81 S HA -0.180 4.376 4.470 0.143 0.000 0.233 81 S C 2.097 176.796 174.600 0.164 0.000 1.030 81 S CA 1.275 59.528 58.200 0.089 0.000 1.003 81 S CB -0.763 62.468 63.200 0.052 0.000 0.813 81 S HN 0.645 nan 8.310 nan 0.000 0.477 82 C N 2.115 121.653 119.300 0.397 0.000 2.460 82 C HA 0.298 4.844 4.460 0.143 0.000 0.291 82 C C 2.923 177.959 174.990 0.076 0.000 1.493 82 C CA 0.150 59.273 59.018 0.174 0.000 1.748 82 C CB -2.241 25.564 27.740 0.107 0.000 1.656 82 C HN 0.763 nan 8.230 nan 0.000 0.576 83 A N 0.076 122.954 122.820 0.098 0.000 2.067 83 A HA 0.430 4.836 4.320 0.143 0.000 0.219 83 A C 1.319 178.909 177.584 0.011 0.000 1.158 83 A CA 1.442 53.514 52.037 0.058 0.000 0.661 83 A CB -0.626 18.427 19.000 0.090 0.000 0.801 83 A HN 1.250 nan 8.150 nan 0.000 0.452 84 G N -3.285 105.488 108.800 -0.045 0.000 2.662 84 G HA2 -0.116 3.930 3.960 0.143 0.000 0.686 84 G HA3 -0.116 3.930 3.960 0.143 0.000 0.686 84 G C 0.007 174.854 174.900 -0.088 0.000 1.271 84 G CA -0.109 44.912 45.100 -0.132 0.000 0.816 84 G HN 0.255 nan 8.290 nan 0.000 0.608 85 Y N 0.286 120.616 120.300 0.051 0.000 2.293 85 Y HA -0.011 4.624 4.550 0.141 0.000 0.291 85 Y C 3.115 179.031 175.900 0.028 0.000 1.137 85 Y CA 1.935 60.059 58.100 0.040 0.000 1.202 85 Y CB -0.559 37.924 38.460 0.038 0.000 0.990 85 Y HN 0.595 nan 8.280 nan 0.000 0.537 86 E N -0.826 119.475 120.200 0.169 0.000 2.072 86 E HA -0.155 4.280 4.350 0.143 0.000 0.191 86 E C 2.347 178.988 176.600 0.068 0.000 0.985 86 E CA 1.087 57.547 56.400 0.099 0.000 0.801 86 E CB -0.760 28.982 29.700 0.070 0.000 0.750 86 E HN 0.523 nan 8.360 nan 0.000 0.452 87 S N 0.223 115.958 115.700 0.057 0.000 2.368 87 S HA -0.128 4.428 4.470 0.143 0.000 0.225 87 S C 2.228 176.857 174.600 0.049 0.000 1.030 87 S CA 1.190 59.416 58.200 0.042 0.000 0.999 87 S CB -0.290 62.934 63.200 0.040 0.000 0.844 87 S HN 0.268 nan 8.310 nan 0.000 0.459 88 V N 1.913 121.868 119.914 0.069 0.000 2.358 88 V HA -0.170 4.036 4.120 0.143 0.000 0.246 88 V C 2.369 178.490 176.094 0.045 0.000 1.047 88 V CA 1.577 63.913 62.300 0.060 0.000 1.035 88 V CB -0.629 31.244 31.823 0.082 0.000 0.658 88 V HN 0.478 nan 8.190 nan 0.000 0.452 89 E N -0.073 120.164 120.200 0.063 0.000 2.058 89 E HA -0.301 4.134 4.350 0.143 0.000 0.194 89 E C 2.422 179.033 176.600 0.018 0.000 0.997 89 E CA 1.609 58.033 56.400 0.040 0.000 0.801 89 E CB -0.186 29.545 29.700 0.051 0.000 0.746 89 E HN 0.326 nan 8.360 nan 0.000 0.450 90 R N 0.880 121.390 120.500 0.016 0.000 2.081 90 R HA -0.120 4.306 4.340 0.143 0.000 0.235 90 R C 2.053 178.342 176.300 -0.019 0.000 1.131 90 R CA 1.548 57.646 56.100 -0.003 0.000 0.960 90 R CB -0.598 29.698 30.300 -0.006 0.000 0.856 90 R HN 0.165 nan 8.270 nan 0.000 0.436 91 A N 0.506 123.317 122.820 -0.014 0.000 1.917 91 A HA -0.165 4.240 4.320 0.143 0.000 0.219 91 A C 2.190 179.756 177.584 -0.030 0.000 1.182 91 A CA 1.746 53.765 52.037 -0.030 0.000 0.633 91 A CB -0.740 18.264 19.000 0.006 0.000 0.819 91 A HN 0.377 nan 8.150 nan 0.000 0.448 92 L N -0.502 120.711 121.223 -0.016 0.000 2.265 92 L HA -0.128 4.298 4.340 0.143 0.000 0.215 92 L C 2.506 179.366 176.870 -0.016 0.000 1.117 92 L CA 1.288 56.118 54.840 -0.017 0.000 0.782 92 L CB -0.209 41.841 42.059 -0.016 0.000 0.914 92 L HN 0.316 nan 8.230 nan 0.000 0.441 93 S N -0.578 115.112 115.700 -0.017 0.000 2.470 93 S HA 0.098 4.654 4.470 0.143 0.000 0.222 93 S C 2.127 176.713 174.600 -0.022 0.000 1.024 93 S CA 0.641 58.832 58.200 -0.015 0.000 0.931 93 S CB 0.167 63.360 63.200 -0.012 0.000 0.791 93 S HN 0.432 nan 8.310 nan 0.000 0.513 94 A N 0.707 123.504 122.820 -0.037 0.000 2.067 94 A HA 0.124 4.530 4.320 0.143 0.000 0.219 94 A C 1.214 178.775 177.584 -0.039 0.000 1.158 94 A CA 1.229 53.234 52.037 -0.053 0.000 0.661 94 A CB -0.067 18.874 19.000 -0.098 0.000 0.801 94 A HN 0.395 nan 8.150 nan 0.000 0.452 95 T N -4.116 110.426 114.554 -0.020 0.000 2.885 95 T HA 0.472 4.908 4.350 0.143 0.000 0.322 95 T C 0.008 174.720 174.700 0.020 0.000 1.387 95 T CA 0.507 62.622 62.100 0.025 0.000 1.041 95 T CB 1.442 70.364 68.868 0.089 0.000 1.287 95 T HN 0.284 nan 8.240 nan 0.000 0.491 96 D N 2.274 122.685 120.400 0.017 0.000 2.339 96 D HA 0.266 4.992 4.640 0.143 0.000 0.217 96 D C 0.784 177.046 176.300 -0.064 0.000 1.050 96 D CA 0.363 54.352 54.000 -0.019 0.000 0.856 96 D CB 0.010 40.796 40.800 -0.022 0.000 0.922 96 D HN 0.564 nan 8.370 nan 0.000 0.518 97 K N 0.416 120.803 120.400 -0.022 0.000 2.132 97 K HA 0.283 4.689 4.320 0.143 0.000 0.240 97 K C -0.009 176.492 176.600 -0.166 0.000 1.036 97 K CA -0.610 55.607 56.287 -0.116 0.000 0.888 97 K CB 0.400 32.911 32.500 0.018 0.000 1.071 97 K HN 0.390 nan 8.250 nan 0.000 0.502 98 H N 0.173 119.162 119.070 -0.136 0.000 2.815 98 H HA 0.074 4.685 4.556 0.092 0.000 0.350 98 H C -0.544 174.561 175.328 -0.372 0.000 1.080 98 H CA 0.119 55.926 56.048 -0.402 0.000 1.433 98 H CB 0.534 29.808 29.762 -0.812 0.000 1.432 98 H HN 0.044 nan 8.280 nan 0.000 0.592 99 V N 5.774 125.509 119.914 -0.299 0.000 2.380 99 V HA 0.118 4.324 4.120 0.143 0.000 0.286 99 V C -0.580 175.352 176.094 -0.269 0.000 1.015 99 V CA -0.548 61.665 62.300 -0.145 0.000 0.834 99 V CB 0.308 32.110 31.823 -0.034 0.000 1.009 99 V HN 0.455 nan 8.190 nan 0.000 0.428 100 F N 3.965 123.916 119.950 0.001 0.000 2.391 100 F HA 0.477 5.083 4.527 0.131 0.000 0.359 100 F C 0.328 176.083 175.800 -0.074 0.000 1.122 100 F CA -0.616 57.352 58.000 -0.054 0.000 1.120 100 F CB 1.496 40.452 39.000 -0.074 0.000 1.142 100 F HN 0.166 nan 8.300 nan 0.000 0.483 101 V N 5.098 125.018 119.914 0.009 0.000 2.383 101 V HA 0.239 4.445 4.120 0.143 0.000 0.275 101 V C -0.054 176.048 176.094 0.014 0.000 1.036 101 V CA -0.848 61.422 62.300 -0.049 0.000 0.889 101 V CB 1.404 33.109 31.823 -0.198 0.000 0.985 101 V HN 0.425 nan 8.190 nan 0.000 0.459 102 V N 6.757 126.632 119.914 -0.065 0.000 2.427 102 V HA 0.096 4.302 4.120 0.143 0.000 0.268 102 V C 1.007 176.930 176.094 -0.285 0.000 1.046 102 V CA 0.163 62.359 62.300 -0.174 0.000 0.970 102 V CB 1.152 32.807 31.823 -0.280 0.000 1.001 102 V HN 0.745 nan 8.190 nan 0.000 0.476 103 V N 3.885 123.751 119.914 -0.082 0.000 2.374 103 V HA 0.117 4.323 4.120 0.143 0.000 0.241 103 V C 0.792 176.802 176.094 -0.140 0.000 1.034 103 V CA 1.208 63.516 62.300 0.013 0.000 1.037 103 V CB -0.103 31.860 31.823 0.233 0.000 0.682 103 V HN 0.851 nan 8.190 nan 0.000 0.463 104 K N -0.117 120.125 120.400 -0.264 0.000 2.550 104 K HA 0.458 4.864 4.320 0.143 0.000 0.252 104 K C -1.569 174.868 176.600 -0.272 0.000 0.943 104 K CA -0.603 55.495 56.287 -0.315 0.000 0.806 104 K CB 1.911 34.000 32.500 -0.685 0.000 1.289 104 K HN 0.121 nan 8.250 nan 0.000 0.435 105 L N 2.325 123.490 121.223 -0.097 0.000 2.439 105 L HA 0.234 4.660 4.340 0.143 0.000 0.261 105 L C 1.575 178.355 176.870 -0.150 0.000 1.153 105 L CA -0.264 54.523 54.840 -0.088 0.000 0.808 105 L CB 1.232 43.309 42.059 0.029 0.000 1.126 105 L HN 0.819 nan 8.230 nan 0.000 0.460 106 T N -1.206 113.255 114.554 -0.155 0.000 2.803 106 T HA -0.158 4.278 4.350 0.143 0.000 0.269 106 T C 1.589 176.240 174.700 -0.082 0.000 1.052 106 T CA 1.772 63.783 62.100 -0.148 0.000 1.136 106 T CB -0.181 68.612 68.868 -0.126 0.000 0.864 106 T HN 0.782 nan 8.240 nan 0.000 0.467 107 S N -0.154 115.518 115.700 -0.047 0.000 2.603 107 S HA 0.280 4.835 4.470 0.143 0.000 0.220 107 S C 0.432 175.035 174.600 0.005 0.000 0.967 107 S CA -0.265 57.924 58.200 -0.019 0.000 0.920 107 S CB -0.387 62.806 63.200 -0.012 0.000 0.773 107 S HN 0.318 nan 8.310 nan 0.000 0.529 108 M N 2.894 122.500 119.600 0.010 0.000 2.238 108 M HA 0.546 5.112 4.480 0.143 0.000 0.350 108 M C -0.160 176.186 176.300 0.077 0.000 1.138 108 M CA -0.676 54.661 55.300 0.061 0.000 1.040 108 M CB 0.966 33.627 32.600 0.102 0.000 1.639 108 M HN 0.250 nan 8.290 nan 0.000 0.451 109 E N 2.583 122.847 120.200 0.107 0.000 2.373 109 E HA 0.586 5.022 4.350 0.143 0.000 0.267 109 E C 0.242 176.981 176.600 0.231 0.000 1.032 109 E CA 0.022 56.497 56.400 0.125 0.000 0.889 109 E CB 0.141 29.900 29.700 0.099 0.000 0.984 109 E HN 1.325 nan 8.360 nan 0.000 0.425 110 G N 0.383 109.334 108.800 0.251 0.000 2.368 110 G HA2 0.437 4.483 3.960 0.143 0.000 0.303 110 G HA3 0.437 4.483 3.960 0.143 0.000 0.303 110 G C -0.522 174.639 174.900 0.434 0.000 1.590 110 G CA -0.127 45.223 45.100 0.418 0.000 0.938 110 G HN 0.809 nan 8.290 nan 0.000 0.675 111 S N -0.270 115.667 115.700 0.395 0.000 2.690 111 S HA 0.496 5.052 4.470 0.143 0.000 0.291 111 S C 1.367 176.126 174.600 0.265 0.000 1.138 111 S CA -0.507 57.895 58.200 0.336 0.000 1.013 111 S CB 1.692 64.990 63.200 0.163 0.000 1.053 111 S HN 1.023 nan 8.310 nan 0.000 0.539 112 L N 2.612 123.772 121.223 -0.105 0.000 2.042 112 L HA -0.138 4.288 4.340 0.143 0.000 0.210 112 L C 2.543 179.235 176.870 -0.296 0.000 1.076 112 L CA 2.007 56.404 54.840 -0.739 0.000 0.749 112 L CB -0.926 40.536 42.059 -0.995 0.000 0.893 112 L HN 0.892 nan 8.230 nan 0.000 0.432 113 E N -1.070 119.045 120.200 -0.141 0.000 2.160 113 E HA -0.274 4.162 4.350 0.143 0.000 0.195 113 E C 1.366 177.939 176.600 -0.044 0.000 0.991 113 E CA 1.692 58.041 56.400 -0.085 0.000 0.810 113 E CB -0.814 28.854 29.700 -0.054 0.000 0.742 113 E HN 0.571 nan 8.360 nan 0.000 0.466 114 D N -0.033 120.367 120.400 -0.001 0.000 2.264 114 D HA -0.122 4.604 4.640 0.143 0.000 0.208 114 D C 0.988 177.172 176.300 -0.193 0.000 0.966 114 D CA 0.944 54.894 54.000 -0.084 0.000 0.864 114 D CB -0.220 40.517 40.800 -0.106 0.000 0.933 114 D HN 0.400 nan 8.370 nan 0.000 0.499 115 Y N -0.484 119.795 120.300 -0.035 0.000 2.467 115 Y HA 0.192 4.828 4.550 0.144 0.000 0.250 115 Y C 2.064 177.944 175.900 -0.034 0.000 1.155 115 Y CA -0.282 57.821 58.100 0.006 0.000 1.249 115 Y CB 0.252 38.751 38.460 0.064 0.000 1.146 115 Y HN -0.198 nan 8.280 nan 0.000 0.524 116 M N 0.022 119.636 119.600 0.023 0.000 2.159 116 M HA -0.211 4.355 4.480 0.143 0.000 0.263 116 M C 1.619 177.934 176.300 0.026 0.000 1.063 116 M CA 1.629 56.916 55.300 -0.022 0.000 1.110 116 M CB -0.731 31.826 32.600 -0.070 0.000 1.374 116 M HN 0.345 nan 8.290 nan 0.000 0.411 117 D N -0.113 120.310 120.400 0.038 0.000 2.117 117 D HA -0.178 4.548 4.640 0.143 0.000 0.197 117 D C 2.172 178.549 176.300 0.128 0.000 0.987 117 D CA 1.234 55.270 54.000 0.059 0.000 0.829 117 D CB 0.047 40.876 40.800 0.049 0.000 0.961 117 D HN 0.208 nan 8.370 nan 0.000 0.460 118 R N 0.057 120.672 120.500 0.192 0.000 2.073 118 R HA -0.101 4.325 4.340 0.143 0.000 0.234 118 R C 2.459 178.957 176.300 0.330 0.000 1.134 118 R CA 1.283 57.581 56.100 0.330 0.000 0.952 118 R CB -0.393 30.099 30.300 0.320 0.000 0.850 118 R HN 0.297 nan 8.270 nan 0.000 0.433 119 I N 1.156 121.882 120.570 0.261 0.000 2.151 119 I HA -0.295 3.961 4.170 0.143 0.000 0.243 119 I C 2.343 178.578 176.117 0.197 0.000 1.080 119 I CA 1.396 62.836 61.300 0.233 0.000 1.339 119 I CB -0.335 37.685 38.000 0.033 0.000 1.039 119 I HN 0.271 nan 8.210 nan 0.000 0.409 120 E N 1.019 121.285 120.200 0.110 0.000 2.077 120 E HA -0.222 4.213 4.350 0.143 0.000 0.193 120 E C 2.164 178.810 176.600 0.077 0.000 0.989 120 E CA 1.237 57.680 56.400 0.071 0.000 0.800 120 E CB -0.170 29.548 29.700 0.029 0.000 0.746 120 E HN 0.542 nan 8.360 nan 0.000 0.452 121 K N 0.442 120.879 120.400 0.061 0.000 2.062 121 K HA -0.028 4.378 4.320 0.143 0.000 0.205 121 K C 2.443 179.045 176.600 0.002 0.000 1.051 121 K CA 0.600 56.848 56.287 -0.066 0.000 0.941 121 K CB -0.138 32.172 32.500 -0.318 0.000 0.719 121 K HN 0.092 nan 8.250 nan 0.000 0.440 122 L N 1.101 122.442 121.223 0.196 0.000 2.017 122 L HA -0.197 4.229 4.340 0.143 0.000 0.208 122 L C 2.295 179.295 176.870 0.216 0.000 1.073 122 L CA 1.111 56.088 54.840 0.229 0.000 0.745 122 L CB -0.599 41.652 42.059 0.321 0.000 0.894 122 L HN 0.200 nan 8.230 nan 0.000 0.432 123 N N 0.159 119.088 118.700 0.382 0.000 2.149 123 N HA -0.220 4.606 4.740 0.143 0.000 0.188 123 N C 1.950 177.550 175.510 0.150 0.000 1.019 123 N CA 1.360 54.610 53.050 0.333 0.000 0.857 123 N CB -0.042 38.604 38.487 0.265 0.000 0.997 123 N HN -0.052 nan 8.380 nan 0.000 0.426 124 K N -0.027 120.426 120.400 0.089 0.000 2.280 124 K HA 0.054 4.460 4.320 0.143 0.000 0.202 124 K C 1.833 178.446 176.600 0.022 0.000 1.047 124 K CA 0.757 57.065 56.287 0.035 0.000 0.942 124 K CB -0.597 31.900 32.500 -0.004 0.000 0.739 124 K HN 0.420 nan 8.250 nan 0.000 0.457 125 L N -1.213 120.024 121.223 0.025 0.000 2.395 125 L HA 0.232 4.658 4.340 0.143 0.000 0.218 125 L C 1.694 178.570 176.870 0.010 0.000 1.130 125 L CA 0.809 55.655 54.840 0.010 0.000 0.826 125 L CB -0.138 41.928 42.059 0.012 0.000 0.941 125 L HN 0.563 nan 8.230 nan 0.000 0.451 126 G N 0.077 108.893 108.800 0.027 0.000 2.130 126 G HA2 -0.261 3.784 3.960 0.143 0.000 0.216 126 G HA3 -0.261 3.784 3.960 0.143 0.000 0.216 126 G C 0.294 175.191 174.900 -0.006 0.000 0.999 126 G CA -0.074 45.042 45.100 0.026 0.000 0.686 126 G HN 0.442 nan 8.290 nan 0.000 0.515 127 C N 0.017 119.281 119.300 -0.061 0.000 2.422 127 C HA 0.837 5.383 4.460 0.143 0.000 0.364 127 C C 0.504 175.351 174.990 -0.239 0.000 1.251 127 C CA -0.940 57.965 59.018 -0.188 0.000 2.441 127 C CB 1.235 28.808 27.740 -0.278 0.000 2.393 127 C HN 0.413 nan 8.230 nan 0.000 0.606 128 D N -0.239 120.001 120.400 -0.266 0.000 2.437 128 D HA 0.592 5.318 4.640 0.143 0.000 0.259 128 D C -0.978 175.181 176.300 -0.235 0.000 1.118 128 D CA 0.236 54.160 54.000 -0.127 0.000 1.017 128 D CB 1.157 41.812 40.800 -0.242 0.000 1.120 128 D HN 0.625 nan 8.370 nan 0.000 0.541 129 F N -0.552 119.541 119.950 0.238 0.000 2.599 129 F HA 0.298 4.907 4.527 0.136 0.000 0.311 129 F C -0.262 175.682 175.800 0.239 0.000 1.076 129 F CA -1.007 57.119 58.000 0.210 0.000 0.937 129 F CB 1.877 40.967 39.000 0.149 0.000 1.282 129 F HN -0.111 nan 8.300 nan 0.000 0.460 130 V N 4.180 124.285 119.914 0.319 0.000 2.394 130 V HA 0.547 4.752 4.120 0.143 0.000 0.282 130 V C -0.433 175.731 176.094 0.116 0.000 1.031 130 V CA -0.550 61.831 62.300 0.134 0.000 0.881 130 V CB 1.371 33.201 31.823 0.011 0.000 0.982 130 V HN 0.506 nan 8.190 nan 0.000 0.451 131 L N 6.822 128.082 121.223 0.063 0.000 2.422 131 L HA 0.567 4.993 4.340 0.143 0.000 0.264 131 L C -2.497 174.331 176.870 -0.070 0.000 0.984 131 L CA -1.922 52.935 54.840 0.029 0.000 0.819 131 L CB 3.202 45.326 42.059 0.110 0.000 1.330 131 L HN 0.409 nan 8.230 nan 0.000 0.410 132 P HA 0.038 nan 4.420 nan 0.000 0.269 132 P C 0.679 177.932 177.300 -0.079 0.000 1.215 132 P CA -0.081 62.889 63.100 -0.217 0.000 0.780 132 P CB 0.814 32.249 31.700 -0.441 0.000 0.898 133 G N 2.897 111.661 108.800 -0.060 0.000 2.599 133 G HA2 -0.240 3.806 3.960 0.143 0.000 0.219 133 G HA3 -0.240 3.806 3.960 0.143 0.000 0.219 133 G C -1.032 173.890 174.900 0.037 0.000 1.193 133 G CA 1.127 46.219 45.100 -0.013 0.000 0.778 133 G HN 0.433 nan 8.290 nan 0.000 0.589 134 P HA -0.108 nan 4.420 nan 0.000 0.216 134 P C 1.225 178.677 177.300 0.253 0.000 1.150 134 P CA 1.240 64.420 63.100 0.133 0.000 0.837 134 P CB -0.079 31.710 31.700 0.150 0.000 0.786 135 W N 0.037 121.307 121.300 -0.049 0.000 2.381 135 W HA 0.096 4.839 4.660 0.139 0.000 0.301 135 W C 2.646 179.122 176.519 -0.072 0.000 1.205 135 W CA 0.843 58.151 57.345 -0.062 0.000 1.285 135 W CB -1.760 27.654 29.460 -0.078 0.000 1.133 135 W HN -0.081 nan 8.180 nan 0.000 0.521 136 A N 0.385 123.308 122.820 0.171 0.000 1.883 136 A HA -0.271 4.135 4.320 0.143 0.000 0.217 136 A C 2.102 179.705 177.584 0.032 0.000 1.186 136 A CA 2.291 54.369 52.037 0.067 0.000 0.624 136 A CB -0.909 18.120 19.000 0.048 0.000 0.822 136 A HN 0.301 nan 8.150 nan 0.000 0.444 137 K N -0.454 119.969 120.400 0.038 0.000 2.032 137 K HA -0.124 4.282 4.320 0.143 0.000 0.209 137 K C 2.137 178.738 176.600 0.002 0.000 1.048 137 K CA 1.337 57.634 56.287 0.017 0.000 0.927 137 K CB -0.346 32.166 32.500 0.020 0.000 0.712 137 K HN 0.380 nan 8.250 nan 0.000 0.441 138 A N 0.655 123.477 122.820 0.003 0.000 2.019 138 A HA -0.070 4.336 4.320 0.143 0.000 0.219 138 A C 1.870 179.418 177.584 -0.059 0.000 1.164 138 A CA 1.173 53.189 52.037 -0.036 0.000 0.644 138 A CB -0.220 18.740 19.000 -0.067 0.000 0.805 138 A HN 0.345 nan 8.150 nan 0.000 0.449 139 L N -1.958 119.229 121.223 -0.060 0.000 2.664 139 L HA 0.156 4.582 4.340 0.143 0.000 0.233 139 L C 2.206 179.033 176.870 -0.071 0.000 1.113 139 L CA 0.043 54.827 54.840 -0.094 0.000 0.896 139 L CB -0.009 41.963 42.059 -0.145 0.000 1.163 139 L HN 0.265 nan 8.230 nan 0.000 0.497 140 R N 1.094 121.571 120.500 -0.039 0.000 2.103 140 R HA -0.189 4.237 4.340 0.143 0.000 0.242 140 R C 2.041 178.331 176.300 -0.016 0.000 1.142 140 R CA 2.113 58.201 56.100 -0.020 0.000 0.960 140 R CB -0.416 29.878 30.300 -0.009 0.000 0.858 140 R HN 0.170 nan 8.270 nan 0.000 0.439 141 E N -0.902 119.286 120.200 -0.021 0.000 2.285 141 E HA -0.065 4.371 4.350 0.143 0.000 0.194 141 E C 2.083 178.674 176.600 -0.016 0.000 0.997 141 E CA 1.054 57.445 56.400 -0.014 0.000 0.845 141 E CB -0.022 29.669 29.700 -0.015 0.000 0.782 141 E HN 0.401 nan 8.360 nan 0.000 0.491 142 K N -0.333 120.048 120.400 -0.032 0.000 2.116 142 K HA 0.193 4.598 4.320 0.143 0.000 0.203 142 K C 1.164 177.757 176.600 -0.012 0.000 1.052 142 K CA 0.421 56.689 56.287 -0.032 0.000 0.952 142 K CB -0.180 32.282 32.500 -0.064 0.000 0.729 142 K HN 0.403 nan 8.250 nan 0.000 0.446 143 I N 1.553 122.110 120.570 -0.022 0.000 2.352 143 I HA 0.182 4.438 4.170 0.143 0.000 0.290 143 I C 1.638 177.800 176.117 0.075 0.000 1.036 143 I CA -0.120 61.198 61.300 0.029 0.000 1.336 143 I CB 1.488 39.467 38.000 -0.035 0.000 1.407 143 I HN 0.195 nan 8.210 nan 0.000 0.497 144 K N 5.293 125.757 120.400 0.108 0.000 2.211 144 K HA 0.237 4.643 4.320 0.143 0.000 0.201 144 K C 1.070 177.740 176.600 0.117 0.000 1.052 144 K CA 0.842 57.184 56.287 0.092 0.000 0.973 144 K CB -0.494 nan 32.500 nan 0.000 0.766 144 K HN 0.815 nan 8.250 nan 0.000 0.466 145 G N 0.214 109.115 108.800 0.168 0.000 2.516 145 G HA2 0.380 4.426 3.960 0.143 0.000 0.276 145 G HA3 0.380 4.426 3.960 0.143 0.000 0.276 145 G C -0.533 174.491 174.900 0.208 0.000 1.390 145 G CA -0.258 44.949 45.100 0.178 0.000 1.050 145 G HN 0.289 nan 8.290 nan 0.000 0.519 146 K N -0.931 119.602 120.400 0.222 0.000 2.110 146 K HA 0.565 4.971 4.320 0.143 0.000 0.263 146 K C -0.275 176.547 176.600 0.370 0.000 0.975 146 K CA -0.420 56.021 56.287 0.257 0.000 0.895 146 K CB 1.463 34.123 32.500 0.267 0.000 1.060 146 K HN 0.395 nan 8.250 nan 0.000 0.448 147 I N 2.046 122.814 120.570 0.330 0.000 2.433 147 I HA 0.448 4.704 4.170 0.143 0.000 0.292 147 I C -0.468 175.814 176.117 0.275 0.000 1.001 147 I CA -0.869 60.620 61.300 0.314 0.000 1.119 147 I CB 1.647 39.755 38.000 0.180 0.000 1.289 147 I HN 0.402 nan 8.210 nan 0.000 0.438 148 L N 7.493 128.821 121.223 0.176 0.000 2.305 148 L HA 0.656 5.081 4.340 0.143 0.000 0.284 148 L C -1.295 175.548 176.870 -0.044 0.000 1.013 148 L CA -0.540 54.286 54.840 -0.024 0.000 0.819 148 L CB 1.446 43.193 42.059 -0.519 0.000 1.227 148 L HN 0.335 nan 8.230 nan 0.000 0.417 149 V N 7.125 127.017 119.914 -0.037 0.000 2.378 149 V HA 0.507 4.713 4.120 0.143 0.000 0.288 149 V C -2.018 174.033 176.094 -0.073 0.000 1.016 149 V CA -1.299 60.973 62.300 -0.047 0.000 0.840 149 V CB 1.438 33.244 31.823 -0.029 0.000 0.994 149 V HN 0.697 nan 8.190 nan 0.000 0.431 150 P HA 0.370 nan 4.420 nan 0.000 0.278 150 P C 0.552 177.806 177.300 -0.076 0.000 1.266 150 P CA 0.226 63.274 63.100 -0.086 0.000 0.807 150 P CB 1.352 32.994 31.700 -0.097 0.000 1.094 151 G N 0.009 108.768 108.800 -0.068 0.000 2.182 151 G HA2 -0.203 3.843 3.960 0.143 0.000 0.248 151 G HA3 -0.203 3.843 3.960 0.143 0.000 0.248 151 G C -0.062 174.803 174.900 -0.059 0.000 1.042 151 G CA -0.301 44.760 45.100 -0.066 0.000 0.775 151 G HN 0.453 nan 8.290 nan 0.000 0.501 152 I N 0.094 120.631 120.570 -0.054 0.000 2.395 152 I HA 0.520 4.775 4.170 0.143 0.000 0.289 152 I C 1.031 177.121 176.117 -0.044 0.000 1.023 152 I CA -0.230 61.041 61.300 -0.049 0.000 1.350 152 I CB 0.909 38.878 38.000 -0.051 0.000 1.409 152 I HN 0.189 nan 8.210 nan 0.000 0.507 164 V N 2.366 122.248 119.914 -0.054 0.000 2.637 164 V HA 0.353 4.559 4.120 0.143 0.000 0.296 164 V C 0.597 176.667 176.094 -0.038 0.000 1.046 164 V CA 0.144 62.416 62.300 -0.048 0.000 1.066 164 V CB 1.050 32.847 31.823 -0.043 0.000 0.968 164 V HN 0.376 nan 8.190 nan 0.000 0.483 165 V N 2.049 121.939 119.914 -0.039 0.000 3.160 165 V HA 0.867 5.073 4.120 0.143 0.000 0.310 165 V C -0.206 175.868 176.094 -0.033 0.000 1.181 165 V CA -0.436 61.845 62.300 -0.032 0.000 1.047 165 V CB 2.089 33.895 31.823 -0.028 0.000 1.068 165 V HN 0.849 nan 8.190 nan 0.000 0.441 166 T N -0.693 113.843 114.554 -0.030 0.000 2.927 166 T HA 0.551 4.987 4.350 0.143 0.000 0.281 166 T C 1.050 175.728 174.700 -0.037 0.000 0.998 166 T CA -0.417 61.664 62.100 -0.031 0.000 1.019 166 T CB 1.309 70.161 68.868 -0.026 0.000 1.061 166 T HN 0.708 nan 8.240 nan 0.000 0.518 167 L N 0.893 122.092 121.223 -0.040 0.000 2.043 167 L HA -0.064 4.362 4.340 0.143 0.000 0.212 167 L C 3.525 180.366 176.870 -0.050 0.000 1.075 167 L CA 2.280 57.090 54.840 -0.051 0.000 0.752 167 L CB -1.278 40.749 42.059 -0.053 0.000 0.891 167 L HN 1.045 nan 8.230 nan 0.000 0.432 168 E N 0.583 120.759 120.200 -0.040 0.000 2.038 168 E HA -0.299 4.137 4.350 0.143 0.000 0.195 168 E C 1.894 178.471 176.600 -0.039 0.000 1.000 168 E CA 1.728 58.105 56.400 -0.038 0.000 0.803 168 E CB -0.864 28.819 29.700 -0.028 0.000 0.750 168 E HN 0.662 nan 8.360 nan 0.000 0.448 169 E N -0.693 119.487 120.200 -0.032 0.000 2.209 169 E HA -0.122 4.313 4.350 0.143 0.000 0.196 169 E C 1.925 178.505 176.600 -0.033 0.000 0.993 169 E CA 1.243 57.626 56.400 -0.028 0.000 0.819 169 E CB -0.059 29.628 29.700 -0.022 0.000 0.745 169 E HN 0.375 nan 8.360 nan 0.000 0.477 170 M N 0.425 120.000 119.600 -0.042 0.000 2.495 170 M HA 0.022 4.588 4.480 0.143 0.000 0.237 170 M C 0.258 176.521 176.300 -0.063 0.000 1.131 170 M CA 0.318 55.591 55.300 -0.046 0.000 1.032 170 M CB 0.140 32.711 32.600 -0.049 0.000 1.513 170 M HN -0.288 nan 8.290 nan 0.000 0.488 171 K N 0.564 120.920 120.400 -0.073 0.000 2.451 171 K HA 0.347 4.753 4.320 0.143 0.000 0.280 171 K C 1.272 177.809 176.600 -0.105 0.000 1.020 171 K CA 0.694 56.919 56.287 -0.103 0.000 1.008 171 K CB -0.332 32.102 32.500 -0.110 0.000 0.917 171 K HN 0.709 nan 8.250 nan 0.000 0.478 172 G N 1.750 110.470 108.800 -0.132 0.000 2.184 172 G HA2 -0.286 3.760 3.960 0.143 0.000 0.264 172 G HA3 -0.286 3.760 3.960 0.143 0.000 0.264 172 G C 0.639 175.510 174.900 -0.049 0.000 0.975 172 G CA 0.634 45.676 45.100 -0.096 0.000 0.642 172 G HN 0.617 nan 8.290 nan 0.000 0.536 173 I N 0.107 120.648 120.570 -0.049 0.000 3.623 173 I HA 0.519 4.775 4.170 0.143 0.000 0.253 173 I C 1.701 177.807 176.117 -0.018 0.000 1.144 173 I CA 0.466 61.751 61.300 -0.024 0.000 1.461 173 I CB -0.061 37.928 38.000 -0.018 0.000 1.575 173 I HN 0.269 nan 8.210 nan 0.000 0.445 174 A N 1.172 123.973 122.820 -0.033 0.000 2.409 174 A HA 0.226 4.632 4.320 0.143 0.000 0.267 174 A C 0.233 177.775 177.584 -0.069 0.000 1.127 174 A CA -0.033 51.987 52.037 -0.027 0.000 0.795 174 A CB -0.114 18.862 19.000 -0.041 0.000 1.061 174 A HN 0.397 nan 8.150 nan 0.000 0.502 175 N N 0.654 119.320 118.700 -0.057 0.000 2.333 175 N HA 0.143 4.969 4.740 0.143 0.000 0.178 175 N C -0.737 174.440 175.510 -0.554 0.000 1.018 175 N CA 1.017 53.922 53.050 -0.242 0.000 0.882 175 N CB 0.055 38.438 38.487 -0.174 0.000 0.984 175 N HN 0.635 nan 8.380 nan 0.000 0.434 176 F N 0.060 119.970 119.950 -0.066 0.000 2.518 176 F HA 0.651 5.261 4.527 0.139 0.000 0.323 176 F C -0.481 175.231 175.800 -0.146 0.000 1.129 176 F CA -1.424 56.500 58.000 -0.127 0.000 0.920 176 F CB 1.659 40.537 39.000 -0.203 0.000 1.160 176 F HN -0.220 nan 8.300 nan 0.000 0.440 177 A N 3.456 126.263 122.820 -0.022 0.000 2.267 177 A HA 0.712 5.118 4.320 0.143 0.000 0.315 177 A C -0.952 176.588 177.584 -0.072 0.000 1.297 177 A CA -0.661 51.336 52.037 -0.067 0.000 0.865 177 A CB 0.494 19.426 19.000 -0.113 0.000 1.165 177 A HN 0.534 nan 8.150 nan 0.000 0.513 178 V N 4.156 124.033 119.914 -0.062 0.000 2.461 178 V HA 0.295 4.500 4.120 0.143 0.000 0.275 178 V C -0.089 175.989 176.094 -0.028 0.000 1.047 178 V CA 0.093 62.363 62.300 -0.050 0.000 0.955 178 V CB 0.748 32.527 31.823 -0.074 0.000 0.988 178 V HN 0.729 nan 8.190 nan 0.000 0.471 179 L N 4.587 125.824 121.223 0.023 0.000 2.333 179 L HA 0.786 5.212 4.340 0.143 0.000 0.280 179 L C 0.818 177.739 176.870 0.085 0.000 1.004 179 L CA 0.200 55.074 54.840 0.057 0.000 0.820 179 L CB 1.784 43.928 42.059 0.142 0.000 1.247 179 L HN 0.770 nan 8.230 nan 0.000 0.416 180 G N 0.912 109.722 108.800 0.017 0.000 2.543 180 G HA2 0.084 4.130 3.960 0.143 0.000 0.202 180 G HA3 0.084 4.130 3.960 0.143 0.000 0.202 180 G C 0.940 175.594 174.900 -0.409 0.000 1.897 180 G CA -0.156 44.976 45.100 0.053 0.000 0.726 180 G HN 0.490 nan 8.290 nan 0.000 0.804 181 R N 0.539 120.636 120.500 -0.671 0.000 2.159 181 R HA -0.182 4.244 4.340 0.143 0.000 0.252 181 R C 2.336 178.342 176.300 -0.491 0.000 1.144 181 R CA 2.378 57.967 56.100 -0.851 0.000 0.961 181 R CB -0.583 29.479 30.300 -0.396 0.000 0.877 181 R HN 0.468 nan 8.270 nan 0.000 0.444 182 E N -0.276 119.773 120.200 -0.252 0.000 2.114 182 E HA -0.209 4.227 4.350 0.143 0.000 0.199 182 E C 1.699 178.251 176.600 -0.079 0.000 1.008 182 E CA 2.141 58.469 56.400 -0.121 0.000 0.810 182 E CB -0.216 29.452 29.700 -0.054 0.000 0.739 182 E HN 0.545 nan 8.360 nan 0.000 0.456 183 I N -0.932 119.595 120.570 -0.072 0.000 2.499 183 I HA -0.128 4.128 4.170 0.143 0.000 0.243 183 I C 2.016 178.174 176.117 0.069 0.000 1.085 183 I CA 0.818 62.145 61.300 0.045 0.000 1.422 183 I CB -0.394 37.688 38.000 0.138 0.000 1.165 183 I HN 0.208 nan 8.210 nan 0.000 0.440 184 Y N -0.199 120.078 120.300 -0.038 0.000 2.571 184 Y HA 0.118 4.753 4.550 0.141 0.000 0.294 184 Y C 1.437 177.355 175.900 0.031 0.000 1.141 184 Y CA 0.494 58.550 58.100 -0.073 0.000 1.308 184 Y CB -0.513 37.647 38.460 -0.500 0.000 1.002 184 Y HN 0.019 nan 8.280 nan 0.000 0.551 185 L N 0.563 121.706 121.223 -0.133 0.000 2.728 185 L HA 0.241 4.667 4.340 0.143 0.000 0.238 185 L C 1.034 177.896 176.870 -0.014 0.000 1.143 185 L CA -0.356 54.456 54.840 -0.047 0.000 0.937 185 L CB -0.416 41.568 42.059 -0.125 0.000 1.225 185 L HN 0.298 nan 8.230 nan 0.000 0.507 186 S N -1.532 114.172 115.700 0.006 0.000 2.596 186 S HA 0.027 4.583 4.470 0.143 0.000 0.260 186 S C 1.229 175.853 174.600 0.039 0.000 1.336 186 S CA -0.197 58.015 58.200 0.020 0.000 0.993 186 S CB 0.815 64.034 63.200 0.030 0.000 0.923 186 S HN 0.345 nan 8.310 nan 0.000 0.567 187 E N 0.360 120.576 120.200 0.026 0.000 2.152 187 E HA -0.092 4.344 4.350 0.143 0.000 0.192 187 E C -0.126 176.488 176.600 0.024 0.000 0.983 187 E CA 0.528 56.942 56.400 0.023 0.000 0.818 187 E CB 0.089 29.796 29.700 0.013 0.000 0.758 187 E HN 0.625 nan 8.360 nan 0.000 0.467 188 N N -0.544 118.171 118.700 0.025 0.000 2.710 188 N HA 0.133 4.959 4.740 0.143 0.000 0.244 188 N C -2.439 173.083 175.510 0.018 0.000 1.321 188 N CA -1.370 51.687 53.050 0.011 0.000 0.758 188 N CB 1.383 39.870 38.487 0.001 0.000 1.284 188 N HN -0.112 nan 8.380 nan 0.000 0.530 189 P HA -0.104 nan 4.420 nan 0.000 0.215 189 P C 1.482 178.773 177.300 -0.015 0.000 1.153 189 P CA 0.966 64.115 63.100 0.081 0.000 0.853 189 P CB 0.636 32.460 31.700 0.207 0.000 0.788 190 R N 0.187 120.632 120.500 -0.091 0.000 2.094 190 R HA -0.219 4.206 4.340 0.143 0.000 0.239 190 R C 2.543 178.805 176.300 -0.063 0.000 1.137 190 R CA 2.614 58.647 56.100 -0.113 0.000 0.943 190 R CB -0.959 29.268 30.300 -0.121 0.000 0.850 190 R HN 0.165 nan 8.270 nan 0.000 0.433 191 E N 1.151 121.330 120.200 -0.035 0.000 2.150 191 E HA -0.180 4.256 4.350 0.143 0.000 0.193 191 E C 1.829 178.432 176.600 0.005 0.000 0.985 191 E CA 1.419 57.810 56.400 -0.014 0.000 0.814 191 E CB -0.430 29.266 29.700 -0.007 0.000 0.752 191 E HN 0.414 nan 8.360 nan 0.000 0.466 192 K N -0.610 119.799 120.400 0.015 0.000 2.057 192 K HA 0.008 4.413 4.320 0.143 0.000 0.207 192 K C 2.325 178.963 176.600 0.063 0.000 1.049 192 K CA 1.308 57.622 56.287 0.046 0.000 0.931 192 K CB -0.292 32.245 32.500 0.062 0.000 0.714 192 K HN 0.438 nan 8.250 nan 0.000 0.440 193 I N 0.690 121.252 120.570 -0.014 0.000 2.226 193 I HA -0.314 3.942 4.170 0.143 0.000 0.245 193 I C 2.639 178.764 176.117 0.013 0.000 1.100 193 I CA 1.184 62.404 61.300 -0.132 0.000 1.374 193 I CB -0.208 37.580 38.000 -0.354 0.000 1.057 193 I HN 0.004 nan 8.210 nan 0.000 0.413 194 K N 0.910 121.311 120.400 0.001 0.000 2.062 194 K HA -0.126 4.280 4.320 0.143 0.000 0.205 194 K C 2.672 179.308 176.600 0.060 0.000 1.051 194 K CA 1.537 57.840 56.287 0.027 0.000 0.941 194 K CB -0.727 31.773 32.500 -0.000 0.000 0.719 194 K HN 0.485 nan 8.250 nan 0.000 0.440 195 R N 0.852 121.385 120.500 0.055 0.000 2.083 195 R HA 0.061 4.486 4.340 0.143 0.000 0.237 195 R C 2.478 178.829 176.300 0.085 0.000 1.137 195 R CA 2.139 58.273 56.100 0.056 0.000 0.951 195 R CB -1.332 28.995 30.300 0.045 0.000 0.851 195 R HN 0.618 nan 8.270 nan 0.000 0.434 196 I N 0.629 121.285 120.570 0.144 0.000 2.394 196 I HA -0.202 4.054 4.170 0.143 0.000 0.251 196 I C 1.896 178.107 176.117 0.157 0.000 1.136 196 I CA 1.317 62.719 61.300 0.170 0.000 1.425 196 I CB -0.187 37.989 38.000 0.292 0.000 1.079 196 I HN 0.316 nan 8.210 nan 0.000 0.425 197 K N 1.294 121.820 120.400 0.210 0.000 2.640 197 K HA -0.082 4.323 4.320 0.143 0.000 0.193 197 K C 0.390 177.031 176.600 0.069 0.000 1.036 197 K CA 0.203 56.581 56.287 0.151 0.000 0.962 197 K CB -0.408 32.188 32.500 0.159 0.000 0.791 197 K HN 0.378 nan 8.250 nan 0.000 0.491 198 E N 0.000 120.231 120.200 0.052 0.000 2.725 198 E HA 0.000 4.436 4.350 0.143 0.000 0.291 198 E CA 0.000 56.414 56.400 0.023 0.000 0.976 198 E CB 0.000 29.706 29.700 0.010 0.000 0.812 198 E HN 0.000 nan 8.360 nan 0.000 0.440