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 1vdw_1_A DATA FIRST_RESID 2 DATA SEQUENCE SVKTWRKIAI DIIRDFDHNI MPLFGNPKAS ETISIXXXXX ETKVVDKVAE DATA SEQUENCE NIIISKFKDL GVNVVSEEIG RIDQGSDYTV VVDPLDGSYN FINGIPFFAV DATA SEQUENCE SVAIFHEKDP IYAFIYEPIV ERLYEGIPGK GSYLNGEKIK VRELAEKPSI DATA SEQUENCE SFYTKGKGTK IIDKVKRTRT LGAIALELAY LARGALDAVV DIRNYLRPTD DATA SEQUENCE IAAGVVIARE AGAIVKDLDG KDVEITFSAT EKVNIIAANN EELLETILRS DATA SEQUENCE IEK 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.613 174.600 0.021 0.000 1.055 2 S CA 0.000 58.178 58.200 -0.038 0.000 1.107 2 S CB 0.000 63.159 63.200 -0.068 0.000 0.593 3 V N 1.991 121.954 119.914 0.083 0.000 2.407 3 V HA -0.137 3.983 4.120 -0.001 0.000 0.248 3 V C 2.765 178.778 176.094 -0.136 0.000 1.055 3 V CA 2.412 64.738 62.300 0.043 0.000 1.049 3 V CB -0.940 30.905 31.823 0.037 0.000 0.662 3 V HN 0.973 nan 8.190 nan 0.000 0.455 4 K N 0.502 120.828 120.400 -0.124 0.000 2.063 4 K HA -0.239 4.080 4.320 -0.001 0.000 0.208 4 K C 2.238 178.713 176.600 -0.209 0.000 1.048 4 K CA 2.157 58.350 56.287 -0.158 0.000 0.928 4 K CB -0.333 32.095 32.500 -0.120 0.000 0.713 4 K HN 0.696 nan 8.250 nan 0.000 0.442 5 T N -2.504 111.887 114.554 -0.272 0.000 2.867 5 T HA -0.132 4.218 4.350 -0.001 0.000 0.268 5 T C 1.676 176.139 174.700 -0.396 0.000 1.057 5 T CA 0.940 62.818 62.100 -0.371 0.000 1.136 5 T CB -0.555 68.009 68.868 -0.507 0.000 0.874 5 T HN 0.465 nan 8.240 nan 0.000 0.466 6 W N 1.889 123.039 121.300 -0.250 0.000 2.436 6 W HA 0.193 4.853 4.660 -0.000 0.000 0.284 6 W C 2.874 179.216 176.519 -0.295 0.000 1.225 6 W CA -0.057 57.153 57.345 -0.226 0.000 1.271 6 W CB -0.055 29.242 29.460 -0.272 0.000 1.114 6 W HN 0.135 nan 8.180 nan 0.000 0.559 7 R N 0.551 120.886 120.500 -0.276 0.000 2.115 7 R HA -0.123 4.217 4.340 -0.001 0.000 0.230 7 R C 2.192 178.414 176.300 -0.130 0.000 1.111 7 R CA 0.955 56.920 56.100 -0.224 0.000 0.976 7 R CB -0.457 29.701 30.300 -0.237 0.000 0.870 7 R HN 0.001 nan 8.270 nan 0.000 0.445 8 K N 1.363 121.680 120.400 -0.138 0.000 2.097 8 K HA -0.108 4.211 4.320 -0.001 0.000 0.205 8 K C 1.877 178.412 176.600 -0.109 0.000 1.050 8 K CA 1.152 57.361 56.287 -0.131 0.000 0.938 8 K CB 0.053 32.464 32.500 -0.149 0.000 0.718 8 K HN 0.080 nan 8.250 nan 0.000 0.442 9 I N 1.563 122.096 120.570 -0.062 0.000 2.286 9 I HA -0.193 3.976 4.170 -0.001 0.000 0.248 9 I C 2.523 178.630 176.117 -0.016 0.000 1.115 9 I CA 1.181 62.476 61.300 -0.008 0.000 1.392 9 I CB -1.506 36.585 38.000 0.152 0.000 1.065 9 I HN 0.105 nan 8.210 nan 0.000 0.418 10 A N 1.279 124.056 122.820 -0.072 0.000 1.908 10 A HA -0.179 4.141 4.320 -0.001 0.000 0.218 10 A C 2.197 179.535 177.584 -0.411 0.000 1.181 10 A CA 1.332 53.069 52.037 -0.501 0.000 0.627 10 A CB -0.543 17.966 19.000 -0.818 0.000 0.818 10 A HN 0.274 nan 8.150 nan 0.000 0.445 11 I N 0.584 120.995 120.570 -0.264 0.000 2.252 11 I HA -0.179 3.991 4.170 -0.001 0.000 0.245 11 I C 1.713 177.736 176.117 -0.157 0.000 1.102 11 I CA 1.401 62.570 61.300 -0.219 0.000 1.385 11 I CB -1.589 36.316 38.000 -0.158 0.000 1.064 11 I HN 0.286 nan 8.210 nan 0.000 0.414 12 D N 0.989 121.317 120.400 -0.119 0.000 2.123 12 D HA -0.153 4.487 4.640 -0.001 0.000 0.196 12 D C 2.359 178.629 176.300 -0.049 0.000 0.992 12 D CA 1.183 55.133 54.000 -0.084 0.000 0.833 12 D CB -0.106 40.640 40.800 -0.089 0.000 0.954 12 D HN 0.338 nan 8.370 nan 0.000 0.455 13 I N 0.637 121.184 120.570 -0.038 0.000 2.252 13 I HA -0.208 3.961 4.170 -0.001 0.000 0.245 13 I C 2.448 178.608 176.117 0.072 0.000 1.102 13 I CA 0.577 61.918 61.300 0.067 0.000 1.385 13 I CB -0.097 38.025 38.000 0.204 0.000 1.064 13 I HN -0.048 nan 8.210 nan 0.000 0.414 14 I N 0.565 121.062 120.570 -0.122 0.000 2.163 14 I HA -0.334 3.835 4.170 -0.001 0.000 0.243 14 I C 2.765 178.886 176.117 0.008 0.000 1.085 14 I CA 1.596 62.735 61.300 -0.267 0.000 1.347 14 I CB -0.386 37.247 38.000 -0.612 0.000 1.044 14 I HN 0.186 nan 8.210 nan 0.000 0.408 15 R N 0.529 121.025 120.500 -0.007 0.000 2.073 15 R HA -0.182 4.158 4.340 -0.001 0.000 0.234 15 R C 1.906 178.280 176.300 0.123 0.000 1.134 15 R CA 1.918 58.051 56.100 0.056 0.000 0.952 15 R CB -0.433 29.868 30.300 0.001 0.000 0.850 15 R HN 0.350 nan 8.270 nan 0.000 0.433 16 D N -0.018 120.445 120.400 0.105 0.000 2.144 16 D HA -0.164 4.476 4.640 -0.001 0.000 0.199 16 D C 1.456 177.876 176.300 0.200 0.000 0.984 16 D CA 0.977 55.048 54.000 0.118 0.000 0.834 16 D CB -0.178 40.671 40.800 0.081 0.000 0.955 16 D HN 0.088 nan 8.370 nan 0.000 0.465 17 F N 1.442 121.469 119.950 0.129 0.000 2.084 17 F HA -0.165 4.362 4.527 -0.001 0.000 0.296 17 F C 1.725 177.648 175.800 0.205 0.000 1.111 17 F CA 1.315 59.422 58.000 0.179 0.000 1.224 17 F CB 0.022 39.174 39.000 0.254 0.000 0.991 17 F HN -0.182 nan 8.300 nan 0.000 0.471 18 D N -1.220 119.445 120.400 0.443 0.000 2.178 18 D HA -0.220 4.419 4.640 -0.001 0.000 0.201 18 D C 2.176 178.580 176.300 0.174 0.000 0.980 18 D CA 1.403 55.601 54.000 0.330 0.000 0.842 18 D CB -0.649 40.340 40.800 0.315 0.000 0.948 18 D HN 0.454 nan 8.370 nan 0.000 0.472 19 H N 0.523 119.639 119.070 0.077 0.000 2.403 19 H HA 0.081 4.637 4.556 -0.001 0.000 0.298 19 H C 1.342 176.668 175.328 -0.003 0.000 1.059 19 H CA 0.872 56.942 56.048 0.037 0.000 1.363 19 H CB 0.480 30.261 29.762 0.032 0.000 1.410 19 H HN 0.055 nan 8.280 nan 0.000 0.528 20 N N -0.123 118.640 118.700 0.104 0.000 2.415 20 N HA -0.008 4.731 4.740 -0.001 0.000 0.174 20 N C 1.699 177.129 175.510 -0.135 0.000 1.048 20 N CA 0.221 53.279 53.050 0.014 0.000 0.895 20 N CB 0.968 39.489 38.487 0.056 0.000 1.036 20 N HN 0.284 nan 8.380 nan 0.000 0.449 21 I N 0.831 121.220 120.570 -0.302 0.000 2.947 21 I HA 0.077 4.247 4.170 -0.001 0.000 0.263 21 I C 2.094 178.110 176.117 -0.168 0.000 1.130 21 I CA 0.500 61.515 61.300 -0.475 0.000 1.448 21 I CB -0.709 36.530 38.000 -1.268 0.000 1.222 21 I HN -0.026 nan 8.210 nan 0.000 0.453 22 M N 0.895 120.439 119.600 -0.093 0.000 2.202 22 M HA -0.116 4.363 4.480 -0.001 0.000 0.262 22 M C -0.404 176.008 176.300 0.186 0.000 1.063 22 M CA 1.786 57.200 55.300 0.190 0.000 1.097 22 M CB -2.334 30.410 32.600 0.240 0.000 1.382 22 M HN 0.037 nan 8.290 nan 0.000 0.413 23 P HA -0.044 nan 4.420 nan 0.000 0.225 23 P C 1.528 178.878 177.300 0.084 0.000 1.148 23 P CA 0.897 64.028 63.100 0.052 0.000 0.779 23 P CB -0.119 31.560 31.700 -0.034 0.000 0.780 24 L N -3.128 118.188 121.223 0.155 0.000 2.492 24 L HA 0.077 4.416 4.340 -0.001 0.000 0.223 24 L C 0.939 177.955 176.870 0.243 0.000 1.132 24 L CA -0.247 54.713 54.840 0.200 0.000 0.850 24 L CB -0.433 41.753 42.059 0.211 0.000 0.966 24 L HN -0.041 nan 8.230 nan 0.000 0.454 25 F N 1.471 121.408 119.950 -0.021 0.000 2.533 25 F HA 0.381 4.908 4.527 -0.001 0.000 0.378 25 F C 1.225 176.882 175.800 -0.239 0.000 1.070 25 F CA 0.362 58.072 58.000 -0.484 0.000 1.172 25 F CB 0.282 38.993 39.000 -0.483 0.000 1.085 25 F HN 0.134 nan 8.300 nan 0.000 0.552 26 G N 3.712 112.132 108.800 -0.633 0.000 2.195 26 G HA2 -0.287 3.673 3.960 -0.001 0.000 0.246 26 G HA3 -0.287 3.673 3.960 -0.001 0.000 0.246 26 G C 0.024 174.791 174.900 -0.223 0.000 0.984 26 G CA 0.026 44.845 45.100 -0.469 0.000 0.633 26 G HN 0.785 nan 8.290 nan 0.000 0.525 27 N N 1.106 119.726 118.700 -0.134 0.000 2.422 27 N HA 0.482 5.222 4.740 -0.001 0.000 0.266 27 N C -0.976 174.508 175.510 -0.044 0.000 1.007 27 N CA -1.876 51.138 53.050 -0.060 0.000 0.941 27 N CB 1.897 40.378 38.487 -0.011 0.000 1.115 27 N HN -0.043 nan 8.380 nan 0.000 0.492 28 P HA -0.129 nan 4.420 nan 0.000 0.217 28 P C 0.752 178.045 177.300 -0.012 0.000 1.148 28 P CA 1.457 64.536 63.100 -0.035 0.000 0.828 28 P CB 0.387 32.066 31.700 -0.034 0.000 0.783 29 K N -0.478 119.919 120.400 -0.005 0.000 2.152 29 K HA -0.122 4.197 4.320 -0.001 0.000 0.206 29 K C 2.094 178.702 176.600 0.014 0.000 1.048 29 K CA 1.449 57.737 56.287 0.003 0.000 0.933 29 K CB -0.640 31.861 32.500 0.002 0.000 0.721 29 K HN 0.092 nan 8.250 nan 0.000 0.447 30 A N 1.492 124.333 122.820 0.036 0.000 1.972 30 A HA -0.164 4.155 4.320 -0.001 0.000 0.219 30 A C 2.115 179.728 177.584 0.049 0.000 1.169 30 A CA 2.034 54.110 52.037 0.066 0.000 0.635 30 A CB -0.479 18.638 19.000 0.196 0.000 0.810 30 A HN 0.398 nan 8.150 nan 0.000 0.446 31 S N -0.614 115.106 115.700 0.034 0.000 2.558 31 S HA 0.053 4.522 4.470 -0.001 0.000 0.217 31 S C 0.602 175.212 174.600 0.017 0.000 0.975 31 S CA 0.235 58.448 58.200 0.022 0.000 0.912 31 S CB -0.348 62.852 63.200 -0.000 0.000 0.776 31 S HN 0.628 nan 8.310 nan 0.000 0.526 32 E N 2.210 122.418 120.200 0.012 0.000 2.480 32 E HA 0.042 4.392 4.350 -0.001 0.000 0.258 32 E C -0.847 175.762 176.600 0.014 0.000 0.984 32 E CA 0.092 56.499 56.400 0.011 0.000 0.930 32 E CB 0.316 30.020 29.700 0.007 0.000 0.936 32 E HN 0.196 nan 8.360 nan 0.000 0.466 33 T N 5.991 120.556 114.554 0.018 0.000 2.779 33 T HA 0.135 4.484 4.350 -0.001 0.000 0.296 33 T C 1.264 175.973 174.700 0.015 0.000 0.938 33 T CA -0.152 61.960 62.100 0.020 0.000 1.119 33 T CB 0.497 69.381 68.868 0.026 0.000 0.891 33 T HN 0.479 nan 8.240 nan 0.000 0.526 34 I N 2.021 122.599 120.570 0.013 0.000 2.364 34 I HA 0.010 4.180 4.170 -0.001 0.000 0.241 34 I C 1.307 177.431 176.117 0.012 0.000 1.082 34 I CA 0.508 61.814 61.300 0.010 0.000 1.401 34 I CB 0.206 38.211 38.000 0.007 0.000 1.126 34 I HN 0.611 nan 8.210 nan 0.000 0.429 35 S N -0.567 115.142 115.700 0.014 0.000 2.661 35 S HA 0.740 5.210 4.470 -0.001 0.000 0.285 35 S C -0.719 173.892 174.600 0.017 0.000 1.138 35 S CA -0.794 57.414 58.200 0.014 0.000 0.855 35 S CB 2.632 65.839 63.200 0.012 0.000 1.136 35 S HN 0.055 nan 8.310 nan 0.000 0.484 43 T N 3.165 117.738 114.554 0.032 0.000 2.767 43 T HA 0.400 4.749 4.350 -0.001 0.000 0.284 43 T C -0.259 174.454 174.700 0.022 0.000 0.973 43 T CA -0.471 61.645 62.100 0.026 0.000 0.996 43 T CB 0.897 69.776 68.868 0.017 0.000 0.927 43 T HN 0.167 nan 8.240 nan 0.000 0.456 44 K N 1.753 122.164 120.400 0.018 0.000 2.258 44 K HA 0.514 4.833 4.320 -0.001 0.000 0.236 44 K C 1.159 177.754 176.600 -0.008 0.000 1.008 44 K CA -0.956 55.337 56.287 0.011 0.000 0.869 44 K CB 1.394 33.906 32.500 0.020 0.000 1.171 44 K HN 0.137 nan 8.250 nan 0.000 0.447 45 V N 0.905 120.813 119.914 -0.009 0.000 2.250 45 V HA -0.266 3.853 4.120 -0.001 0.000 0.250 45 V C 2.063 178.124 176.094 -0.055 0.000 1.060 45 V CA 2.059 64.346 62.300 -0.022 0.000 1.030 45 V CB -0.399 31.417 31.823 -0.013 0.000 0.643 45 V HN 0.669 nan 8.190 nan 0.000 0.445 46 V N 0.189 120.052 119.914 -0.086 0.000 2.392 46 V HA -0.269 3.850 4.120 -0.001 0.000 0.249 46 V C 2.232 178.213 176.094 -0.188 0.000 1.059 46 V CA 2.543 64.721 62.300 -0.204 0.000 1.051 46 V CB -0.575 31.024 31.823 -0.373 0.000 0.658 46 V HN 0.657 nan 8.190 nan 0.000 0.455 47 D N -0.188 120.148 120.400 -0.108 0.000 2.097 47 D HA -0.187 4.453 4.640 -0.001 0.000 0.195 47 D C 2.125 178.404 176.300 -0.035 0.000 0.989 47 D CA 1.590 55.555 54.000 -0.059 0.000 0.827 47 D CB -0.169 40.620 40.800 -0.017 0.000 0.966 47 D HN 0.376 nan 8.370 nan 0.000 0.456 48 K N 1.223 121.605 120.400 -0.029 0.000 2.057 48 K HA -0.069 4.250 4.320 -0.001 0.000 0.206 48 K C 1.989 178.579 176.600 -0.017 0.000 1.050 48 K CA 0.697 56.976 56.287 -0.013 0.000 0.935 48 K CB -0.498 31.997 32.500 -0.009 0.000 0.715 48 K HN -0.059 nan 8.250 nan 0.000 0.439 49 V N 0.941 120.830 119.914 -0.042 0.000 2.343 49 V HA -0.213 3.906 4.120 -0.001 0.000 0.247 49 V C 2.349 178.422 176.094 -0.035 0.000 1.051 49 V CA 1.937 64.210 62.300 -0.044 0.000 1.036 49 V CB -0.916 30.861 31.823 -0.078 0.000 0.654 49 V HN 0.465 nan 8.190 nan 0.000 0.451 50 A N -0.402 122.386 122.820 -0.053 0.000 1.902 50 A HA -0.278 4.041 4.320 -0.001 0.000 0.217 50 A C 2.301 179.927 177.584 0.070 0.000 1.181 50 A CA 2.035 54.080 52.037 0.014 0.000 0.623 50 A CB -0.491 18.523 19.000 0.024 0.000 0.818 50 A HN 0.637 nan 8.150 nan 0.000 0.443 51 E N -0.126 120.101 120.200 0.045 0.000 2.047 51 E HA -0.225 4.125 4.350 -0.001 0.000 0.191 51 E C 1.744 178.382 176.600 0.063 0.000 0.987 51 E CA 1.254 57.691 56.400 0.061 0.000 0.799 51 E CB -0.159 29.565 29.700 0.040 0.000 0.752 51 E HN 0.553 nan 8.360 nan 0.000 0.449 52 N N 1.256 119.981 118.700 0.041 0.000 2.069 52 N HA -0.202 4.538 4.740 -0.001 0.000 0.191 52 N C 2.170 177.706 175.510 0.043 0.000 1.031 52 N CA 1.808 54.880 53.050 0.036 0.000 0.852 52 N CB -0.519 37.980 38.487 0.020 0.000 1.018 52 N HN 0.497 nan 8.380 nan 0.000 0.423 53 I N -1.952 118.648 120.570 0.048 0.000 2.315 53 I HA -0.087 4.082 4.170 -0.001 0.000 0.248 53 I C 1.891 178.046 176.117 0.062 0.000 1.117 53 I CA 1.311 62.641 61.300 0.050 0.000 1.404 53 I CB -0.320 37.718 38.000 0.063 0.000 1.071 53 I HN -0.043 nan 8.210 nan 0.000 0.419 54 I N 0.796 121.435 120.570 0.114 0.000 2.494 54 I HA -0.114 4.056 4.170 -0.001 0.000 0.250 54 I C 2.581 178.819 176.117 0.201 0.000 1.112 54 I CA 0.651 62.046 61.300 0.158 0.000 1.438 54 I CB -0.106 38.053 38.000 0.266 0.000 1.111 54 I HN 0.157 nan 8.210 nan 0.000 0.431 55 I N 1.201 121.883 120.570 0.187 0.000 2.226 55 I HA -0.243 3.926 4.170 -0.001 0.000 0.245 55 I C 2.899 179.108 176.117 0.153 0.000 1.100 55 I CA 1.851 63.271 61.300 0.200 0.000 1.374 55 I CB -1.384 36.692 38.000 0.126 0.000 1.057 55 I HN 0.302 nan 8.210 nan 0.000 0.413 56 S N 1.145 116.895 115.700 0.084 0.000 2.368 56 S HA -0.260 4.210 4.470 -0.001 0.000 0.225 56 S C 2.050 176.662 174.600 0.019 0.000 1.030 56 S CA 1.391 59.620 58.200 0.048 0.000 0.999 56 S CB -0.418 62.796 63.200 0.024 0.000 0.844 56 S HN 0.259 nan 8.310 nan 0.000 0.459 57 K N 1.204 121.579 120.400 -0.042 0.000 2.020 57 K HA -0.047 4.273 4.320 -0.001 0.000 0.212 57 K C 1.572 178.062 176.600 -0.183 0.000 1.050 57 K CA 1.896 58.073 56.287 -0.182 0.000 0.929 57 K CB -0.819 31.463 32.500 -0.363 0.000 0.714 57 K HN 0.443 nan 8.250 nan 0.000 0.443 58 F N 0.893 120.910 119.950 0.112 0.000 2.293 58 F HA 0.096 4.623 4.527 -0.001 0.000 0.297 58 F C 2.244 178.103 175.800 0.099 0.000 1.089 58 F CA 1.133 59.214 58.000 0.134 0.000 1.377 58 F CB -0.386 38.695 39.000 0.135 0.000 1.051 58 F HN 0.083 nan 8.300 nan 0.000 0.511 59 K N 0.524 121.061 120.400 0.228 0.000 2.057 59 K HA -0.182 4.137 4.320 -0.001 0.000 0.207 59 K C 1.410 178.072 176.600 0.102 0.000 1.049 59 K CA 1.917 58.290 56.287 0.144 0.000 0.931 59 K CB -0.192 32.369 32.500 0.102 0.000 0.714 59 K HN 0.081 nan 8.250 nan 0.000 0.440 60 D N 0.817 121.258 120.400 0.070 0.000 2.264 60 D HA -0.121 4.519 4.640 -0.001 0.000 0.208 60 D C 1.716 178.039 176.300 0.039 0.000 0.966 60 D CA 0.762 54.784 54.000 0.037 0.000 0.864 60 D CB 0.051 40.854 40.800 0.005 0.000 0.933 60 D HN 0.290 nan 8.370 nan 0.000 0.499 61 L N -0.466 120.801 121.223 0.073 0.000 2.478 61 L HA 0.089 4.429 4.340 -0.001 0.000 0.223 61 L C 1.532 178.461 176.870 0.100 0.000 1.140 61 L CA 0.539 55.423 54.840 0.073 0.000 0.842 61 L CB -0.121 42.018 42.059 0.134 0.000 0.953 61 L HN 0.130 nan 8.230 nan 0.000 0.452 62 G N 0.449 109.318 108.800 0.115 0.000 2.136 62 G HA2 -0.246 3.714 3.960 -0.001 0.000 0.242 62 G HA3 -0.246 3.714 3.960 -0.001 0.000 0.242 62 G C 0.285 175.272 174.900 0.146 0.000 0.989 62 G CA 0.230 45.396 45.100 0.109 0.000 0.682 62 G HN 0.254 nan 8.290 nan 0.000 0.522 63 V N -2.554 117.479 119.914 0.198 0.000 3.109 63 V HA 0.775 4.894 4.120 -0.001 0.000 0.317 63 V C 0.459 176.626 176.094 0.121 0.000 1.074 63 V CA -1.594 60.833 62.300 0.212 0.000 1.033 63 V CB 1.364 33.377 31.823 0.317 0.000 1.111 63 V HN 0.177 nan 8.190 nan 0.000 0.458 64 N N 0.892 119.624 118.700 0.053 0.000 2.525 64 N HA 0.511 5.251 4.740 -0.001 0.000 0.271 64 N C -0.682 174.786 175.510 -0.070 0.000 1.194 64 N CA -0.129 52.900 53.050 -0.036 0.000 0.964 64 N CB 1.541 39.948 38.487 -0.133 0.000 1.126 64 N HN 0.667 nan 8.380 nan 0.000 0.452 65 V N 1.289 121.166 119.914 -0.061 0.000 2.709 65 V HA 0.417 4.537 4.120 -0.001 0.000 0.308 65 V C -0.260 175.790 176.094 -0.074 0.000 1.062 65 V CA -0.839 61.421 62.300 -0.067 0.000 0.901 65 V CB 2.207 34.041 31.823 0.019 0.000 1.003 65 V HN 0.299 nan 8.190 nan 0.000 0.425 66 V N 3.619 123.480 119.914 -0.088 0.000 2.443 66 V HA 0.777 4.897 4.120 -0.001 0.000 0.293 66 V C -0.174 175.899 176.094 -0.036 0.000 1.021 66 V CA -0.261 62.008 62.300 -0.052 0.000 0.848 66 V CB 1.753 33.553 31.823 -0.038 0.000 0.998 66 V HN 1.048 nan 8.190 nan 0.000 0.424 67 S N 1.681 117.370 115.700 -0.019 0.000 2.546 67 S HA 0.476 4.945 4.470 -0.001 0.000 0.274 67 S C 0.502 175.094 174.600 -0.015 0.000 1.121 67 S CA -0.513 57.680 58.200 -0.012 0.000 0.887 67 S CB 2.173 65.379 63.200 0.010 0.000 1.094 67 S HN 0.724 nan 8.310 nan 0.000 0.474 68 E N 1.061 121.247 120.200 -0.023 0.000 2.049 68 E HA -0.230 4.120 4.350 -0.001 0.000 0.198 68 E C 1.156 177.742 176.600 -0.022 0.000 1.007 68 E CA 1.841 58.222 56.400 -0.033 0.000 0.809 68 E CB -0.036 29.635 29.700 -0.049 0.000 0.749 68 E HN 0.718 nan 8.360 nan 0.000 0.450 69 E N -0.074 120.120 120.200 -0.009 0.000 2.208 69 E HA -0.079 4.271 4.350 -0.001 0.000 0.193 69 E C 2.058 178.659 176.600 0.002 0.000 0.988 69 E CA 0.733 57.131 56.400 -0.002 0.000 0.828 69 E CB 0.088 29.792 29.700 0.006 0.000 0.763 69 E HN 0.490 nan 8.360 nan 0.000 0.478 70 I N -0.508 120.065 120.570 0.005 0.000 3.783 70 I HA 0.096 4.266 4.170 -0.001 0.000 0.310 70 I C 1.460 177.579 176.117 0.003 0.000 1.274 70 I CA 0.390 61.695 61.300 0.009 0.000 1.294 70 I CB 0.106 38.118 38.000 0.020 0.000 1.051 70 I HN 0.093 nan 8.210 nan 0.000 0.435 71 G N 2.089 110.886 108.800 -0.004 0.000 2.552 71 G HA2 -0.316 3.644 3.960 -0.001 0.000 0.267 71 G HA3 -0.316 3.644 3.960 -0.001 0.000 0.267 71 G C 0.237 175.131 174.900 -0.009 0.000 1.174 71 G CA -0.000 45.095 45.100 -0.008 0.000 0.955 71 G HN 0.376 nan 8.290 nan 0.000 0.546 72 R N 0.205 120.699 120.500 -0.009 0.000 2.483 72 R HA 0.628 4.967 4.340 -0.001 0.000 0.303 72 R C -0.706 175.586 176.300 -0.013 0.000 0.987 72 R CA -0.824 55.266 56.100 -0.017 0.000 0.881 72 R CB 0.652 30.944 30.300 -0.014 0.000 1.177 72 R HN 0.485 nan 8.270 nan 0.000 0.451 73 I N 3.928 124.489 120.570 -0.014 0.000 2.291 73 I HA 0.124 4.293 4.170 -0.001 0.000 0.290 73 I C -0.285 175.825 176.117 -0.011 0.000 1.050 73 I CA -0.475 60.824 61.300 -0.001 0.000 1.245 73 I CB 1.169 39.180 38.000 0.018 0.000 1.405 73 I HN 0.491 nan 8.210 nan 0.000 0.478 74 D N 6.673 127.068 120.400 -0.007 0.000 2.313 74 D HA 0.164 4.804 4.640 -0.001 0.000 0.239 74 D C 0.098 176.402 176.300 0.007 0.000 1.142 74 D CA 0.003 53.997 54.000 -0.010 0.000 0.847 74 D CB 1.029 41.825 40.800 -0.008 0.000 1.082 74 D HN 0.478 nan 8.370 nan 0.000 0.480 75 Q N 2.461 122.270 119.800 0.015 0.000 2.157 75 Q HA 0.265 4.604 4.340 -0.001 0.000 0.229 75 Q C 0.937 176.959 176.000 0.036 0.000 0.827 75 Q CA -0.220 55.602 55.803 0.032 0.000 1.055 75 Q CB 1.033 29.800 28.738 0.049 0.000 1.157 75 Q HN 0.747 nan 8.270 nan 0.000 0.482 76 G N 1.985 110.800 108.800 0.024 0.000 2.283 76 G HA2 -0.305 3.655 3.960 -0.001 0.000 0.280 76 G HA3 -0.305 3.655 3.960 -0.001 0.000 0.280 76 G C 0.142 175.069 174.900 0.044 0.000 1.029 76 G CA 0.874 45.990 45.100 0.028 0.000 0.840 76 G HN 0.359 nan 8.290 nan 0.000 0.505 77 S N -0.551 115.182 115.700 0.056 0.000 2.652 77 S HA 0.485 4.954 4.470 -0.001 0.000 0.270 77 S C 1.365 176.014 174.600 0.081 0.000 1.243 77 S CA 0.288 58.548 58.200 0.100 0.000 0.999 77 S CB 0.797 64.088 63.200 0.152 0.000 0.973 77 S HN 0.405 nan 8.310 nan 0.000 0.544 78 D N 0.717 121.182 120.400 0.108 0.000 2.339 78 D HA 0.054 4.694 4.640 -0.001 0.000 0.217 78 D C -0.516 175.716 176.300 -0.114 0.000 1.050 78 D CA 0.298 54.300 54.000 0.004 0.000 0.856 78 D CB -0.236 40.564 40.800 -0.000 0.000 0.922 78 D HN 0.446 nan 8.370 nan 0.000 0.518 79 Y N 0.022 120.411 120.300 0.149 0.000 2.462 79 Y HA 0.477 5.026 4.550 -0.001 0.000 0.346 79 Y C 0.091 175.983 175.900 -0.014 0.000 0.976 79 Y CA -0.752 57.426 58.100 0.130 0.000 1.044 79 Y CB 2.587 41.182 38.460 0.224 0.000 1.230 79 Y HN -0.325 nan 8.280 nan 0.000 0.455 80 T N 2.860 117.442 114.554 0.047 0.000 2.881 80 T HA 0.572 4.921 4.350 -0.001 0.000 0.290 80 T C -1.167 173.453 174.700 -0.133 0.000 1.000 80 T CA -0.693 61.274 62.100 -0.221 0.000 0.978 80 T CB 1.322 69.684 68.868 -0.844 0.000 0.997 80 T HN 0.276 nan 8.240 nan 0.000 0.443 81 V N 3.282 123.063 119.914 -0.223 0.000 2.417 81 V HA 0.508 4.627 4.120 -0.001 0.000 0.291 81 V C -0.261 175.707 176.094 -0.209 0.000 1.024 81 V CA -0.792 61.320 62.300 -0.314 0.000 0.861 81 V CB 1.781 33.151 31.823 -0.755 0.000 0.985 81 V HN 0.718 nan 8.190 nan 0.000 0.436 82 V N 5.964 125.838 119.914 -0.067 0.000 2.334 82 V HA 0.555 4.675 4.120 -0.001 0.000 0.281 82 V C -0.176 175.864 176.094 -0.089 0.000 1.016 82 V CA -0.297 61.996 62.300 -0.010 0.000 0.832 82 V CB 1.499 33.420 31.823 0.162 0.000 0.999 82 V HN 0.640 nan 8.190 nan 0.000 0.439 83 V N 3.182 123.035 119.914 -0.102 0.000 2.962 83 V HA 0.589 4.709 4.120 -0.001 0.000 0.313 83 V C -1.037 175.029 176.094 -0.047 0.000 1.099 83 V CA -0.674 61.565 62.300 -0.102 0.000 0.971 83 V CB 2.610 34.374 31.823 -0.099 0.000 1.028 83 V HN 0.822 nan 8.190 nan 0.000 0.430 84 D N 2.887 123.261 120.400 -0.044 0.000 2.440 84 D HA 0.447 5.087 4.640 -0.001 0.000 0.252 84 D C -2.055 174.263 176.300 0.029 0.000 1.180 84 D CA -1.988 52.006 54.000 -0.011 0.000 0.894 84 D CB 2.518 43.303 40.800 -0.025 0.000 1.111 84 D HN 0.106 nan 8.370 nan 0.000 0.544 85 P HA -0.047 nan 4.420 nan 0.000 0.217 85 P C -0.087 177.313 177.300 0.166 0.000 1.148 85 P CA 0.626 63.804 63.100 0.130 0.000 0.828 85 P CB 0.295 32.065 31.700 0.116 0.000 0.783 86 L N -0.871 120.424 121.223 0.120 0.000 2.620 86 L HA 0.399 4.739 4.340 -0.001 0.000 0.261 86 L C -1.597 175.346 176.870 0.121 0.000 0.978 86 L CA -0.841 54.087 54.840 0.147 0.000 0.897 86 L CB 1.151 43.263 42.059 0.088 0.000 1.207 86 L HN -0.354 nan 8.230 nan 0.000 0.425 87 D N 3.716 124.197 120.400 0.135 0.000 2.264 87 D HA 0.625 5.265 4.640 -0.001 0.000 0.250 87 D C 0.958 177.393 176.300 0.226 0.000 1.113 87 D CA 1.278 55.354 54.000 0.127 0.000 0.871 87 D CB 1.509 42.350 40.800 0.068 0.000 1.167 87 D HN 0.931 nan 8.370 nan 0.000 0.447 88 G N 2.733 111.675 108.800 0.236 0.000 2.215 88 G HA2 -0.266 3.693 3.960 -0.001 0.000 0.198 88 G HA3 -0.266 3.693 3.960 -0.001 0.000 0.198 88 G C 1.052 176.159 174.900 0.344 0.000 1.047 88 G CA 0.633 45.936 45.100 0.338 0.000 0.747 88 G HN 0.536 nan 8.290 nan 0.000 0.495 89 S N -0.983 114.866 115.700 0.247 0.000 2.353 89 S HA -0.203 4.267 4.470 -0.001 0.000 0.222 89 S C 1.987 176.734 174.600 0.245 0.000 1.035 89 S CA 2.226 60.542 58.200 0.193 0.000 1.025 89 S CB -0.286 62.995 63.200 0.135 0.000 0.902 89 S HN 1.049 nan 8.310 nan 0.000 0.440 90 Y N 2.742 123.150 120.300 0.181 0.000 2.128 90 Y HA -0.178 4.372 4.550 -0.001 0.000 0.284 90 Y C 2.176 178.206 175.900 0.216 0.000 1.154 90 Y CA 2.293 60.495 58.100 0.170 0.000 1.149 90 Y CB -0.675 37.869 38.460 0.141 0.000 0.976 90 Y HN 0.331 nan 8.280 nan 0.000 0.505 91 N N 0.072 118.996 118.700 0.374 0.000 2.069 91 N HA -0.244 4.495 4.740 -0.001 0.000 0.191 91 N C 1.805 177.499 175.510 0.306 0.000 1.031 91 N CA 1.772 55.041 53.050 0.365 0.000 0.852 91 N CB -1.160 37.638 38.487 0.518 0.000 1.018 91 N HN 0.495 nan 8.380 nan 0.000 0.423 92 F N 2.273 122.320 119.950 0.162 0.000 2.065 92 F HA -0.158 4.368 4.527 -0.001 0.000 0.298 92 F C 2.136 177.963 175.800 0.046 0.000 1.112 92 F CA 1.388 59.394 58.000 0.011 0.000 1.212 92 F CB -0.273 38.534 39.000 -0.321 0.000 0.975 92 F HN 0.048 nan 8.300 nan 0.000 0.476 93 I N -1.980 118.718 120.570 0.212 0.000 3.001 93 I HA -0.134 4.036 4.170 -0.001 0.000 0.268 93 I C 0.914 176.936 176.117 -0.158 0.000 1.267 93 I CA 1.287 62.612 61.300 0.041 0.000 1.472 93 I CB -0.608 37.407 38.000 0.025 0.000 1.089 93 I HN 0.170 nan 8.210 nan 0.000 0.468 94 N N 1.495 120.064 118.700 -0.218 0.000 2.214 94 N HA 0.147 4.887 4.740 -0.001 0.000 0.214 94 N C 1.157 176.578 175.510 -0.148 0.000 1.132 94 N CA 0.783 53.692 53.050 -0.236 0.000 0.856 94 N CB 1.100 39.353 38.487 -0.391 0.000 1.020 94 N HN 0.599 nan 8.380 nan 0.000 0.509 95 G N 1.557 110.243 108.800 -0.191 0.000 2.179 95 G HA2 -0.276 3.684 3.960 -0.001 0.000 0.257 95 G HA3 -0.276 3.684 3.960 -0.001 0.000 0.257 95 G C 0.084 175.077 174.900 0.154 0.000 1.010 95 G CA -0.058 44.881 45.100 -0.267 0.000 0.736 95 G HN 0.356 nan 8.290 nan 0.000 0.513 96 I N 1.921 122.653 120.570 0.270 0.000 2.337 96 I HA 0.205 4.375 4.170 -0.001 0.000 0.291 96 I C -1.218 175.109 176.117 0.351 0.000 1.046 96 I CA -2.193 59.283 61.300 0.292 0.000 1.324 96 I CB 1.367 39.566 38.000 0.331 0.000 1.409 96 I HN -0.094 nan 8.210 nan 0.000 0.494 97 P HA 0.044 nan 4.420 nan 0.000 0.249 97 P C -0.737 176.156 177.300 -0.678 0.000 1.686 97 P CA 0.314 63.252 63.100 -0.270 0.000 0.873 97 P CB -0.583 30.923 31.700 -0.324 0.000 1.828 98 F N 2.232 122.213 119.950 0.050 0.000 2.810 98 F HA 0.405 4.932 4.527 -0.001 0.000 0.373 98 F C -0.080 175.812 175.800 0.154 0.000 1.174 98 F CA -0.944 57.061 58.000 0.009 0.000 1.141 98 F CB 0.759 39.824 39.000 0.110 0.000 1.420 98 F HN -0.082 nan 8.300 nan 0.000 0.518 99 F N 0.275 120.342 119.950 0.194 0.000 2.693 99 F HA 0.977 5.504 4.527 -0.001 0.000 0.309 99 F C -0.957 174.877 175.800 0.057 0.000 1.129 99 F CA -1.648 56.454 58.000 0.170 0.000 0.948 99 F CB 1.162 40.333 39.000 0.285 0.000 1.315 99 F HN 0.412 nan 8.300 nan 0.000 0.447 100 A N 0.533 123.503 122.820 0.251 0.000 2.564 100 A HA 0.767 5.086 4.320 -0.001 0.000 0.291 100 A C -2.262 175.342 177.584 0.032 0.000 1.102 100 A CA -0.838 51.221 52.037 0.037 0.000 0.660 100 A CB 1.339 20.317 19.000 -0.037 0.000 1.283 100 A HN 1.054 nan 8.150 nan 0.000 0.430 101 V N 0.951 120.847 119.914 -0.030 0.000 2.435 101 V HA 0.732 4.852 4.120 -0.001 0.000 0.290 101 V C 0.204 176.254 176.094 -0.075 0.000 1.030 101 V CA -0.282 62.019 62.300 0.003 0.000 0.881 101 V CB 1.556 33.425 31.823 0.076 0.000 0.983 101 V HN 0.973 nan 8.190 nan 0.000 0.445 102 S N 4.092 119.702 115.700 -0.149 0.000 2.605 102 S HA 0.788 5.258 4.470 -0.001 0.000 0.308 102 S C -1.158 173.217 174.600 -0.375 0.000 1.113 102 S CA -0.418 57.621 58.200 -0.268 0.000 1.049 102 S CB 1.327 64.431 63.200 -0.160 0.000 1.001 102 S HN 0.489 nan 8.310 nan 0.000 0.480 103 V N 3.706 123.233 119.914 -0.645 0.000 2.623 103 V HA 0.839 4.959 4.120 -0.001 0.000 0.304 103 V C -0.205 175.612 176.094 -0.463 0.000 1.054 103 V CA -0.630 61.327 62.300 -0.572 0.000 0.882 103 V CB 1.557 32.950 31.823 -0.717 0.000 1.002 103 V HN 1.044 nan 8.190 nan 0.000 0.424 104 A N 6.202 128.837 122.820 -0.308 0.000 2.330 104 A HA 0.903 5.223 4.320 -0.001 0.000 0.313 104 A C -0.943 176.447 177.584 -0.323 0.000 1.124 104 A CA -0.511 51.345 52.037 -0.301 0.000 0.774 104 A CB 0.931 19.860 19.000 -0.118 0.000 1.198 104 A HN 0.602 nan 8.150 nan 0.000 0.465 105 I N 2.226 122.508 120.570 -0.481 0.000 2.354 105 I HA 0.433 4.602 4.170 -0.001 0.000 0.292 105 I C -1.074 174.755 176.117 -0.481 0.000 0.989 105 I CA -0.395 60.617 61.300 -0.479 0.000 1.188 105 I CB 0.702 38.272 38.000 -0.718 0.000 1.342 105 I HN 0.513 nan 8.210 nan 0.000 0.457 106 F N 3.841 123.769 119.950 -0.036 0.000 2.482 106 F HA 0.318 4.845 4.527 -0.001 0.000 0.331 106 F C 0.770 176.683 175.800 0.189 0.000 1.115 106 F CA -0.669 57.402 58.000 0.119 0.000 0.955 106 F CB 1.246 40.393 39.000 0.246 0.000 1.136 106 F HN 0.437 nan 8.300 nan 0.000 0.452 107 H N 5.450 124.635 119.070 0.193 0.000 2.914 107 H HA 0.185 4.741 4.556 -0.001 0.000 0.264 107 H C -0.115 175.209 175.328 -0.008 0.000 1.433 107 H CA -0.114 55.894 56.048 -0.067 0.000 1.342 107 H CB 0.018 29.768 29.762 -0.018 0.000 1.582 107 H HN 0.765 nan 8.280 nan 0.000 0.525 108 E N 1.582 121.827 120.200 0.074 0.000 3.009 108 E HA -0.246 4.104 4.350 -0.001 0.000 0.298 108 E C 0.327 177.085 176.600 0.264 0.000 1.399 108 E CA 0.437 56.869 56.400 0.052 0.000 1.638 108 E CB -0.770 28.853 29.700 -0.128 0.000 1.915 108 E HN 0.494 nan 8.360 nan 0.000 0.540 109 K N 1.735 122.237 120.400 0.171 0.000 2.458 109 K HA 0.112 4.432 4.320 -0.001 0.000 0.194 109 K C 0.028 176.756 176.600 0.214 0.000 1.024 109 K CA 0.333 56.706 56.287 0.144 0.000 1.108 109 K CB -0.450 32.038 32.500 -0.020 0.000 0.846 109 K HN 0.271 nan 8.250 nan 0.000 0.518 110 D N 1.337 121.903 120.400 0.276 0.000 2.256 110 D HA 0.171 4.811 4.640 -0.001 0.000 0.240 110 D C -2.631 173.857 176.300 0.313 0.000 1.062 110 D CA -2.427 51.731 54.000 0.263 0.000 0.832 110 D CB 1.750 42.618 40.800 0.115 0.000 1.135 110 D HN -0.131 nan 8.370 nan 0.000 0.484 111 P HA 0.168 nan 4.420 nan 0.000 0.282 111 P C 0.339 177.564 177.300 -0.125 0.000 1.262 111 P CA -0.162 62.730 63.100 -0.346 0.000 0.773 111 P CB 0.882 32.338 31.700 -0.406 0.000 0.879 112 I N 0.459 120.962 120.570 -0.112 0.000 4.323 112 I HA 0.425 4.594 4.170 -0.001 0.000 0.328 112 I C -0.393 175.800 176.117 0.126 0.000 1.310 112 I CA -0.119 61.216 61.300 0.059 0.000 1.186 112 I CB 0.322 38.424 38.000 0.170 0.000 1.130 112 I HN 0.110 nan 8.210 nan 0.000 0.411 113 Y N 1.563 121.763 120.300 -0.166 0.000 2.573 113 Y HA 0.713 5.263 4.550 -0.001 0.000 0.328 113 Y C -1.939 173.874 175.900 -0.145 0.000 1.170 113 Y CA -0.885 57.163 58.100 -0.087 0.000 1.078 113 Y CB 1.404 39.851 38.460 -0.020 0.000 1.341 113 Y HN 0.172 nan 8.280 nan 0.000 0.459 114 A N 4.681 127.030 122.820 -0.785 0.000 2.574 114 A HA 0.845 5.164 4.320 -0.001 0.000 0.297 114 A C -2.158 175.070 177.584 -0.594 0.000 1.062 114 A CA -0.348 51.319 52.037 -0.617 0.000 0.686 114 A CB 1.138 19.924 19.000 -0.357 0.000 1.285 114 A HN 1.272 nan 8.150 nan 0.000 0.403 115 F N -0.312 119.386 119.950 -0.421 0.000 2.631 115 F HA 0.894 5.421 4.527 -0.000 0.000 0.308 115 F C -1.538 174.247 175.800 -0.025 0.000 1.097 115 F CA -1.283 56.609 58.000 -0.180 0.000 0.952 115 F CB 1.234 40.187 39.000 -0.079 0.000 1.307 115 F HN 0.411 nan 8.300 nan 0.000 0.450 116 I N 3.423 124.164 120.570 0.285 0.000 2.478 116 I HA 0.271 4.440 4.170 -0.001 0.000 0.287 116 I C -1.759 174.655 176.117 0.495 0.000 1.042 116 I CA -0.900 60.511 61.300 0.186 0.000 1.067 116 I CB 2.060 40.054 38.000 -0.011 0.000 1.233 116 I HN 0.703 nan 8.210 nan 0.000 0.431 117 Y N 6.104 126.571 120.300 0.277 0.000 2.331 117 Y HA 0.353 4.903 4.550 -0.001 0.000 0.338 117 Y C -0.179 175.763 175.900 0.071 0.000 0.992 117 Y CA -1.005 57.219 58.100 0.206 0.000 1.121 117 Y CB 1.360 39.911 38.460 0.152 0.000 1.184 117 Y HN 0.528 nan 8.280 nan 0.000 0.469 118 E N 8.712 128.698 120.200 -0.355 0.000 2.267 118 E HA 0.312 4.662 4.350 -0.001 0.000 0.241 118 E C -2.278 173.863 176.600 -0.766 0.000 0.950 118 E CA -2.293 53.880 56.400 -0.379 0.000 0.776 118 E CB 1.070 30.784 29.700 0.022 0.000 1.207 118 E HN 0.468 nan 8.360 nan 0.000 0.436 119 P HA -0.162 nan 4.420 nan 0.000 0.216 119 P C 1.166 178.272 177.300 -0.324 0.000 1.150 119 P CA 0.572 63.266 63.100 -0.677 0.000 0.837 119 P CB 0.192 31.824 31.700 -0.114 0.000 0.786 120 I N -0.472 119.842 120.570 -0.426 0.000 2.423 120 I HA -0.154 4.016 4.170 -0.001 0.000 0.254 120 I C 1.399 177.402 176.117 -0.189 0.000 1.151 120 I CA 1.484 62.591 61.300 -0.322 0.000 1.421 120 I CB -0.301 37.401 38.000 -0.497 0.000 1.079 120 I HN -0.153 nan 8.210 nan 0.000 0.431 121 V N -3.123 116.680 119.914 -0.185 0.000 3.176 121 V HA 0.352 4.472 4.120 -0.001 0.000 0.332 121 V C 0.487 176.542 176.094 -0.065 0.000 1.414 121 V CA -0.384 61.858 62.300 -0.097 0.000 1.133 121 V CB -0.863 30.919 31.823 -0.068 0.000 1.088 121 V HN 0.427 nan 8.190 nan 0.000 0.473 122 E N 0.414 120.568 120.200 -0.078 0.000 2.297 122 E HA -0.236 4.113 4.350 -0.001 0.000 0.228 122 E C 0.094 176.749 176.600 0.091 0.000 1.213 122 E CA 0.481 56.915 56.400 0.058 0.000 0.712 122 E CB -0.949 28.810 29.700 0.098 0.000 1.202 122 E HN 0.771 nan 8.360 nan 0.000 0.376 123 R N 0.609 121.097 120.500 -0.020 0.000 2.393 123 R HA 0.516 4.856 4.340 -0.001 0.000 0.310 123 R C -0.618 175.771 176.300 0.148 0.000 0.968 123 R CA -0.951 55.136 56.100 -0.021 0.000 0.867 123 R CB 1.194 31.401 30.300 -0.154 0.000 1.124 123 R HN 0.006 nan 8.270 nan 0.000 0.450 124 L N 4.306 125.599 121.223 0.118 0.000 2.316 124 L HA 0.375 4.715 4.340 -0.001 0.000 0.280 124 L C -1.523 175.412 176.870 0.109 0.000 1.006 124 L CA -0.473 54.513 54.840 0.244 0.000 0.836 124 L CB 0.626 42.777 42.059 0.153 0.000 1.221 124 L HN 0.476 nan 8.230 nan 0.000 0.418 125 Y N 3.241 123.672 120.300 0.219 0.000 2.313 125 Y HA 0.564 5.114 4.550 -0.001 0.000 0.332 125 Y C 0.229 176.240 175.900 0.184 0.000 1.071 125 Y CA -0.316 57.889 58.100 0.175 0.000 1.169 125 Y CB 1.232 39.767 38.460 0.125 0.000 1.192 125 Y HN 0.528 nan 8.280 nan 0.000 0.487 126 E N 1.194 121.589 120.200 0.325 0.000 2.293 126 E HA 0.603 4.953 4.350 -0.001 0.000 0.270 126 E C -0.792 175.939 176.600 0.218 0.000 0.879 126 E CA -1.000 55.545 56.400 0.242 0.000 0.756 126 E CB 2.381 32.280 29.700 0.331 0.000 1.208 126 E HN 0.807 nan 8.360 nan 0.000 0.428 127 G N 2.166 111.005 108.800 0.064 0.000 2.626 127 G HA2 0.607 4.567 3.960 -0.001 0.000 0.304 127 G HA3 0.607 4.567 3.960 -0.001 0.000 0.304 127 G C -0.684 174.283 174.900 0.113 0.000 1.385 127 G CA -0.440 44.703 45.100 0.072 0.000 0.957 127 G HN 0.407 nan 8.290 nan 0.000 0.504 128 I N 3.420 124.114 120.570 0.206 0.000 2.495 128 I HA 0.226 4.396 4.170 -0.001 0.000 0.277 128 I C -2.441 173.768 176.117 0.152 0.000 1.045 128 I CA -2.075 59.366 61.300 0.236 0.000 1.135 128 I CB 2.608 40.798 38.000 0.316 0.000 1.241 128 I HN 0.183 nan 8.210 nan 0.000 0.469 129 P HA 0.031 nan 4.420 nan 0.000 0.262 129 P C 1.004 178.354 177.300 0.084 0.000 1.182 129 P CA 0.947 64.088 63.100 0.068 0.000 0.761 129 P CB 0.611 32.337 31.700 0.044 0.000 0.795 130 G N 2.442 111.284 108.800 0.070 0.000 2.195 130 G HA2 -0.293 3.666 3.960 -0.001 0.000 0.246 130 G HA3 -0.293 3.666 3.960 -0.001 0.000 0.246 130 G C 0.842 175.793 174.900 0.085 0.000 0.984 130 G CA 0.693 45.836 45.100 0.071 0.000 0.633 130 G HN 0.608 nan 8.290 nan 0.000 0.525 131 K N -0.745 119.722 120.400 0.112 0.000 2.494 131 K HA 0.532 4.852 4.320 -0.001 0.000 0.201 131 K C 1.027 177.715 176.600 0.146 0.000 1.338 131 K CA 1.322 57.699 56.287 0.150 0.000 0.935 131 K CB 0.745 33.368 32.500 0.205 0.000 1.514 131 K HN 1.493 nan 8.250 nan 0.000 0.490 132 G N 0.064 108.944 108.800 0.134 0.000 2.356 132 G HA2 0.137 4.097 3.960 -0.001 0.000 0.300 132 G HA3 0.137 4.097 3.960 -0.001 0.000 0.300 132 G C -1.597 173.227 174.900 -0.126 0.000 1.331 132 G CA -0.714 44.347 45.100 -0.065 0.000 0.905 132 G HN 0.066 nan 8.290 nan 0.000 0.587 133 S N -0.769 114.708 115.700 -0.372 0.000 2.537 133 S HA 0.898 5.368 4.470 -0.001 0.000 0.301 133 S C -1.363 172.918 174.600 -0.530 0.000 1.092 133 S CA -0.371 57.704 58.200 -0.209 0.000 1.048 133 S CB 1.274 64.440 63.200 -0.056 0.000 1.053 133 S HN 0.516 nan 8.310 nan 0.000 0.501 134 Y N 0.620 120.983 120.300 0.105 0.000 2.588 134 Y HA 0.671 5.221 4.550 -0.001 0.000 0.343 134 Y C -0.877 175.062 175.900 0.064 0.000 1.065 134 Y CA -1.173 56.976 58.100 0.080 0.000 1.038 134 Y CB 1.298 39.802 38.460 0.072 0.000 1.297 134 Y HN 0.453 nan 8.280 nan 0.000 0.467 135 L N 3.021 124.332 121.223 0.146 0.000 2.372 135 L HA 0.560 4.900 4.340 -0.001 0.000 0.273 135 L C -0.574 176.287 176.870 -0.014 0.000 0.989 135 L CA -0.709 54.091 54.840 -0.066 0.000 0.841 135 L CB 0.838 42.785 42.059 -0.186 0.000 1.225 135 L HN 0.737 nan 8.230 nan 0.000 0.414 136 N N 4.220 122.908 118.700 -0.020 0.000 2.721 136 N HA -0.209 4.531 4.740 -0.001 0.000 0.249 136 N C 1.017 176.544 175.510 0.029 0.000 1.072 136 N CA 1.526 54.578 53.050 0.003 0.000 0.710 136 N CB -1.258 37.218 38.487 -0.018 0.000 0.993 136 N HN 1.292 nan 8.380 nan 0.000 0.547 137 G N -1.819 107.019 108.800 0.064 0.000 2.199 137 G HA2 -0.316 3.644 3.960 -0.001 0.000 0.254 137 G HA3 -0.316 3.644 3.960 -0.001 0.000 0.254 137 G C -0.308 174.685 174.900 0.154 0.000 0.982 137 G CA 0.499 45.620 45.100 0.034 0.000 0.632 137 G HN 0.426 nan 8.290 nan 0.000 0.529 138 E N 0.797 121.112 120.200 0.192 0.000 2.197 138 E HA 0.387 4.736 4.350 -0.001 0.000 0.281 138 E C 0.343 177.093 176.600 0.250 0.000 0.995 138 E CA -0.734 55.784 56.400 0.196 0.000 0.808 138 E CB 1.631 31.384 29.700 0.089 0.000 1.093 138 E HN 0.471 nan 8.360 nan 0.000 0.394 139 K N 3.486 124.005 120.400 0.198 0.000 2.448 139 K HA 0.143 4.463 4.320 -0.001 0.000 0.278 139 K C 0.054 176.602 176.600 -0.087 0.000 1.009 139 K CA -0.009 56.208 56.287 -0.118 0.000 0.995 139 K CB 0.204 32.633 32.500 -0.119 0.000 0.917 139 K HN 0.557 nan 8.250 nan 0.000 0.481 140 I N 0.545 121.029 120.570 -0.144 0.000 2.846 140 I HA 0.587 4.757 4.170 -0.001 0.000 0.307 140 I C -1.229 174.852 176.117 -0.059 0.000 1.053 140 I CA -1.052 60.220 61.300 -0.046 0.000 1.050 140 I CB 2.137 40.157 38.000 0.033 0.000 1.239 140 I HN 0.658 nan 8.210 nan 0.000 0.439 141 K N 2.963 123.352 120.400 -0.018 0.000 2.556 141 K HA 0.616 4.936 4.320 -0.001 0.000 0.274 141 K C -0.814 175.789 176.600 0.006 0.000 0.966 141 K CA -1.008 55.269 56.287 -0.017 0.000 0.865 141 K CB 2.079 34.564 32.500 -0.025 0.000 1.444 141 K HN 0.637 nan 8.250 nan 0.000 0.433 142 V N -0.787 119.130 119.914 0.006 0.000 2.999 142 V HA 0.229 4.349 4.120 -0.001 0.000 0.307 142 V C 0.368 176.468 176.094 0.009 0.000 1.084 142 V CA -0.518 61.789 62.300 0.013 0.000 1.155 142 V CB 0.128 31.956 31.823 0.008 0.000 0.975 142 V HN 0.932 nan 8.190 nan 0.000 0.490 143 R N 1.779 122.286 120.500 0.011 0.000 2.543 143 R HA 0.491 4.831 4.340 -0.001 0.000 0.268 143 R C -0.053 176.249 176.300 0.003 0.000 1.067 143 R CA -0.677 55.427 56.100 0.007 0.000 1.142 143 R CB 1.020 31.324 30.300 0.007 0.000 1.110 143 R HN 0.863 nan 8.270 nan 0.000 0.549 144 E N 1.073 121.274 120.200 0.001 0.000 2.354 144 E HA 0.058 4.408 4.350 -0.001 0.000 0.269 144 E C -0.850 175.749 176.600 -0.002 0.000 1.036 144 E CA -0.780 55.619 56.400 -0.001 0.000 0.876 144 E CB 0.860 30.559 29.700 -0.002 0.000 1.009 144 E HN 0.397 nan 8.360 nan 0.000 0.416 145 L N 4.387 125.608 121.223 -0.004 0.000 2.385 145 L HA 0.251 4.590 4.340 -0.001 0.000 0.281 145 L C 0.015 176.881 176.870 -0.006 0.000 1.106 145 L CA 0.696 55.533 54.840 -0.006 0.000 0.856 145 L CB 0.679 42.733 42.059 -0.008 0.000 1.186 145 L HN 0.619 nan 8.230 nan 0.000 0.453 146 A N 4.760 127.576 122.820 -0.006 0.000 2.635 146 A HA 0.428 4.747 4.320 -0.001 0.000 0.279 146 A C 0.057 177.637 177.584 -0.007 0.000 1.122 146 A CA 0.115 52.148 52.037 -0.006 0.000 0.965 146 A CB -0.060 18.937 19.000 -0.005 0.000 1.221 146 A HN 0.754 nan 8.150 nan 0.000 0.566 147 E N -1.233 118.962 120.200 -0.009 0.000 2.442 147 E HA 0.378 4.728 4.350 -0.001 0.000 0.278 147 E C -0.835 175.757 176.600 -0.013 0.000 1.082 147 E CA -1.143 55.251 56.400 -0.010 0.000 0.861 147 E CB 0.384 30.079 29.700 -0.009 0.000 1.462 147 E HN 0.017 nan 8.360 nan 0.000 0.458 148 K N 1.918 122.309 120.400 -0.015 0.000 2.472 148 K HA 0.115 4.434 4.320 -0.001 0.000 0.280 148 K C -1.909 174.679 176.600 -0.021 0.000 1.028 148 K CA -1.234 55.041 56.287 -0.020 0.000 1.045 148 K CB 0.227 32.715 32.500 -0.020 0.000 0.902 148 K HN 0.290 nan 8.250 nan 0.000 0.478 149 P HA -0.031 nan 4.420 nan 0.000 0.268 149 P C -1.062 176.223 177.300 -0.026 0.000 1.208 149 P CA -0.106 62.979 63.100 -0.025 0.000 0.777 149 P CB 0.894 32.574 31.700 -0.033 0.000 0.875 150 S N 1.918 117.608 115.700 -0.016 0.000 2.456 150 S HA 0.650 5.120 4.470 -0.001 0.000 0.316 150 S C 0.295 174.893 174.600 -0.004 0.000 1.089 150 S CA -0.575 57.619 58.200 -0.010 0.000 1.101 150 S CB 0.162 63.361 63.200 -0.002 0.000 0.995 150 S HN 0.463 nan 8.310 nan 0.000 0.468 151 I N -0.676 119.890 120.570 -0.006 0.000 3.074 151 I HA 0.718 4.888 4.170 -0.001 0.000 0.310 151 I C -0.527 175.613 176.117 0.039 0.000 1.153 151 I CA -0.758 60.547 61.300 0.009 0.000 0.993 151 I CB 2.160 40.143 38.000 -0.029 0.000 1.237 151 I HN 0.325 nan 8.210 nan 0.000 0.443 152 S N 2.938 118.681 115.700 0.072 0.000 2.525 152 S HA 0.659 5.128 4.470 -0.001 0.000 0.278 152 S C -1.061 173.661 174.600 0.203 0.000 1.234 152 S CA -0.263 57.991 58.200 0.090 0.000 1.058 152 S CB 0.683 63.954 63.200 0.119 0.000 0.983 152 S HN 0.451 nan 8.310 nan 0.000 0.495 153 F N 3.872 123.763 119.950 -0.098 0.000 2.573 153 F HA 0.540 5.067 4.527 -0.001 0.000 0.316 153 F C -2.032 173.669 175.800 -0.164 0.000 1.148 153 F CA -1.463 56.506 58.000 -0.051 0.000 0.940 153 F CB 0.883 39.847 39.000 -0.061 0.000 1.214 153 F HN 0.552 nan 8.300 nan 0.000 0.448 154 Y N 3.550 123.700 120.300 -0.249 0.000 2.373 154 Y HA 0.605 5.155 4.550 -0.001 0.000 0.336 154 Y C 0.138 175.740 175.900 -0.496 0.000 0.979 154 Y CA -0.758 57.115 58.100 -0.377 0.000 1.080 154 Y CB 2.455 40.817 38.460 -0.164 0.000 1.190 154 Y HN 0.681 nan 8.280 nan 0.000 0.446 155 T N 1.760 116.060 114.554 -0.424 0.000 2.840 155 T HA 0.315 4.665 4.350 -0.001 0.000 0.317 155 T C -0.075 174.502 174.700 -0.205 0.000 1.401 155 T CA -0.774 61.145 62.100 -0.301 0.000 1.028 155 T CB 1.363 69.988 68.868 -0.404 0.000 1.317 155 T HN 0.610 nan 8.240 nan 0.000 0.495 156 K N 1.186 121.517 120.400 -0.115 0.000 2.361 156 K HA 0.277 4.597 4.320 -0.001 0.000 0.194 156 K C 1.083 177.642 176.600 -0.068 0.000 1.032 156 K CA 0.183 56.416 56.287 -0.089 0.000 1.048 156 K CB 0.696 33.162 32.500 -0.057 0.000 0.842 156 K HN 0.662 nan 8.250 nan 0.000 0.526 157 G N 1.022 109.788 108.800 -0.056 0.000 3.008 157 G HA2 0.226 4.185 3.960 -0.001 0.000 0.181 157 G HA3 0.226 4.185 3.960 -0.001 0.000 0.181 157 G C -0.992 173.901 174.900 -0.013 0.000 1.309 157 G CA -0.473 44.612 45.100 -0.024 0.000 1.009 157 G HN -0.022 nan 8.290 nan 0.000 0.584 158 K N -0.430 119.982 120.400 0.019 0.000 2.350 158 K HA 0.442 4.762 4.320 -0.001 0.000 0.279 158 K C 0.661 177.325 176.600 0.107 0.000 1.027 158 K CA 0.320 56.633 56.287 0.043 0.000 0.969 158 K CB 0.721 33.243 32.500 0.036 0.000 0.954 158 K HN 0.454 nan 8.250 nan 0.000 0.474 159 G N 2.156 111.048 108.800 0.154 0.000 3.839 159 G HA2 -0.001 3.959 3.960 -0.001 0.000 0.286 159 G HA3 -0.001 3.959 3.960 -0.001 0.000 0.286 159 G C 0.734 175.740 174.900 0.177 0.000 1.005 159 G CA -0.235 45.057 45.100 0.319 0.000 0.824 159 G HN 0.740 nan 8.290 nan 0.000 0.489 160 T N 1.194 115.804 114.554 0.094 0.000 2.665 160 T HA -0.171 4.179 4.350 -0.001 0.000 0.268 160 T C 2.356 177.064 174.700 0.014 0.000 1.035 160 T CA 1.489 63.617 62.100 0.046 0.000 1.151 160 T CB -0.075 68.811 68.868 0.030 0.000 0.862 160 T HN 0.316 nan 8.240 nan 0.000 0.438 161 K N 0.268 120.674 120.400 0.010 0.000 2.057 161 K HA -0.015 4.305 4.320 -0.001 0.000 0.207 161 K C 2.240 178.804 176.600 -0.061 0.000 1.049 161 K CA 0.986 57.262 56.287 -0.018 0.000 0.931 161 K CB -0.194 32.301 32.500 -0.009 0.000 0.714 161 K HN 0.235 nan 8.250 nan 0.000 0.440 162 I N 1.285 121.794 120.570 -0.103 0.000 2.252 162 I HA -0.203 3.967 4.170 -0.001 0.000 0.245 162 I C 2.240 178.212 176.117 -0.242 0.000 1.102 162 I CA 1.357 62.510 61.300 -0.245 0.000 1.385 162 I CB -0.686 36.995 38.000 -0.532 0.000 1.064 162 I HN 0.157 nan 8.210 nan 0.000 0.414 163 I N 0.943 121.414 120.570 -0.165 0.000 2.335 163 I HA -0.316 3.853 4.170 -0.001 0.000 0.251 163 I C 2.163 178.239 176.117 -0.067 0.000 1.129 163 I CA 1.614 62.858 61.300 -0.095 0.000 1.402 163 I CB -0.431 37.572 38.000 0.005 0.000 1.069 163 I HN 0.238 nan 8.210 nan 0.000 0.424 164 D N 1.107 121.473 120.400 -0.055 0.000 2.218 164 D HA -0.183 4.456 4.640 -0.001 0.000 0.204 164 D C 1.924 178.195 176.300 -0.050 0.000 0.976 164 D CA 1.152 55.127 54.000 -0.041 0.000 0.853 164 D CB 0.165 40.946 40.800 -0.031 0.000 0.939 164 D HN 0.045 nan 8.370 nan 0.000 0.481 165 K N 0.077 120.434 120.400 -0.072 0.000 2.459 165 K HA 0.101 4.420 4.320 -0.001 0.000 0.193 165 K C 0.506 177.064 176.600 -0.070 0.000 1.030 165 K CA 0.137 56.382 56.287 -0.070 0.000 1.026 165 K CB 0.369 32.818 32.500 -0.084 0.000 0.809 165 K HN 0.293 nan 8.250 nan 0.000 0.504 166 V N -1.803 118.065 119.914 -0.076 0.000 2.960 166 V HA 0.444 4.564 4.120 -0.001 0.000 0.315 166 V C 1.045 177.114 176.094 -0.042 0.000 1.087 166 V CA -0.993 61.268 62.300 -0.064 0.000 0.982 166 V CB 2.357 34.127 31.823 -0.088 0.000 1.039 166 V HN -0.219 nan 8.190 nan 0.000 0.437 167 K N 1.568 121.949 120.400 -0.031 0.000 2.137 167 K HA 0.237 4.556 4.320 -0.001 0.000 0.202 167 K C 0.796 177.387 176.600 -0.015 0.000 1.052 167 K CA 1.474 57.749 56.287 -0.020 0.000 0.961 167 K CB 0.086 32.576 32.500 -0.016 0.000 0.741 167 K HN 0.925 nan 8.250 nan 0.000 0.452 168 R N -1.721 118.769 120.500 -0.017 0.000 2.690 168 R HA 0.373 4.713 4.340 -0.001 0.000 0.269 168 R C -1.430 174.866 176.300 -0.007 0.000 1.037 168 R CA -0.642 55.453 56.100 -0.008 0.000 0.877 168 R CB 1.023 31.321 30.300 -0.003 0.000 1.255 168 R HN 0.027 nan 8.270 nan 0.000 0.467 169 T N -0.608 113.949 114.554 0.004 0.000 2.916 169 T HA 0.709 5.058 4.350 -0.001 0.000 0.292 169 T C -0.559 174.138 174.700 -0.005 0.000 1.055 169 T CA -1.158 60.953 62.100 0.017 0.000 1.009 169 T CB 1.986 70.898 68.868 0.074 0.000 1.118 169 T HN 0.466 nan 8.240 nan 0.000 0.497 170 R N 0.778 121.264 120.500 -0.024 0.000 2.686 170 R HA 0.679 5.018 4.340 -0.001 0.000 0.283 170 R C -1.175 175.019 176.300 -0.176 0.000 0.978 170 R CA -0.762 55.291 56.100 -0.079 0.000 0.897 170 R CB 2.166 32.431 30.300 -0.058 0.000 1.192 170 R HN 0.884 nan 8.270 nan 0.000 0.457 171 T N 3.223 117.619 114.554 -0.265 0.000 3.103 171 T HA 0.283 4.633 4.350 -0.001 0.000 0.352 171 T C 1.223 175.729 174.700 -0.323 0.000 1.048 171 T CA -0.394 61.401 62.100 -0.509 0.000 1.175 171 T CB 0.464 68.986 68.868 -0.576 0.000 1.029 171 T HN 0.338 nan 8.240 nan 0.000 0.498 172 L N 1.111 122.177 121.223 -0.262 0.000 2.375 172 L HA 0.305 4.645 4.340 -0.001 0.000 0.215 172 L C 1.981 178.832 176.870 -0.032 0.000 1.108 172 L CA 0.415 55.075 54.840 -0.299 0.000 0.830 172 L CB -0.184 41.486 42.059 -0.650 0.000 0.959 172 L HN 0.868 nan 8.230 nan 0.000 0.457 173 G N 0.447 109.342 108.800 0.159 0.000 2.132 173 G HA2 -0.153 3.806 3.960 -0.001 0.000 0.234 173 G HA3 -0.153 3.806 3.960 -0.001 0.000 0.234 173 G C 0.205 175.236 174.900 0.217 0.000 0.989 173 G CA 0.004 45.249 45.100 0.243 0.000 0.676 173 G HN 0.551 nan 8.290 nan 0.000 0.522 174 A N -0.702 122.207 122.820 0.148 0.000 2.872 174 A HA 0.692 5.011 4.320 -0.001 0.000 0.305 174 A C 0.808 178.380 177.584 -0.020 0.000 1.171 174 A CA 0.382 52.468 52.037 0.083 0.000 0.782 174 A CB 0.258 19.328 19.000 0.118 0.000 1.329 174 A HN 0.974 nan 8.150 nan 0.000 0.432 175 I N 1.679 122.222 120.570 -0.045 0.000 2.335 175 I HA -0.241 3.928 4.170 -0.001 0.000 0.251 175 I C 2.397 178.435 176.117 -0.133 0.000 1.129 175 I CA 2.425 63.665 61.300 -0.100 0.000 1.402 175 I CB 0.008 37.912 38.000 -0.161 0.000 1.069 175 I HN 0.674 nan 8.210 nan 0.000 0.424 176 A N -0.024 122.717 122.820 -0.131 0.000 1.902 176 A HA -0.171 4.148 4.320 -0.001 0.000 0.217 176 A C 2.297 179.710 177.584 -0.284 0.000 1.181 176 A CA 1.786 53.719 52.037 -0.173 0.000 0.623 176 A CB -0.900 18.018 19.000 -0.137 0.000 0.818 176 A HN 0.474 nan 8.150 nan 0.000 0.443 177 L N -1.019 120.007 121.223 -0.328 0.000 2.093 177 L HA -0.174 4.165 4.340 -0.001 0.000 0.208 177 L C 2.558 178.926 176.870 -0.837 0.000 1.085 177 L CA 1.513 55.983 54.840 -0.617 0.000 0.755 177 L CB -0.593 41.130 42.059 -0.561 0.000 0.904 177 L HN 0.470 nan 8.230 nan 0.000 0.435 178 E N 0.216 120.124 120.200 -0.487 0.000 2.110 178 E HA -0.199 4.151 4.350 -0.001 0.000 0.193 178 E C 2.332 178.828 176.600 -0.174 0.000 0.988 178 E CA 0.975 57.197 56.400 -0.296 0.000 0.804 178 E CB -0.048 29.603 29.700 -0.081 0.000 0.745 178 E HN 0.428 nan 8.360 nan 0.000 0.458 179 L N 0.308 121.422 121.223 -0.182 0.000 2.093 179 L HA -0.126 4.214 4.340 -0.001 0.000 0.208 179 L C 2.502 179.278 176.870 -0.158 0.000 1.085 179 L CA 0.844 55.608 54.840 -0.127 0.000 0.755 179 L CB -0.344 41.642 42.059 -0.122 0.000 0.904 179 L HN 0.152 nan 8.230 nan 0.000 0.435 180 A N -0.765 121.865 122.820 -0.317 0.000 1.930 180 A HA -0.217 4.103 4.320 -0.001 0.000 0.217 180 A C 2.076 179.596 177.584 -0.107 0.000 1.175 180 A CA 1.288 53.053 52.037 -0.454 0.000 0.627 180 A CB -0.669 17.636 19.000 -1.158 0.000 0.815 180 A HN 0.329 nan 8.150 nan 0.000 0.443 181 Y N -0.719 119.490 120.300 -0.152 0.000 2.181 181 Y HA -0.128 4.422 4.550 -0.001 0.000 0.288 181 Y C 2.251 178.150 175.900 -0.002 0.000 1.146 181 Y CA 0.780 58.868 58.100 -0.019 0.000 1.164 181 Y CB -1.122 37.333 38.460 -0.007 0.000 0.982 181 Y HN 0.347 nan 8.280 nan 0.000 0.515 182 L N 0.515 121.819 121.223 0.136 0.000 2.046 182 L HA -0.111 4.229 4.340 -0.001 0.000 0.208 182 L C 2.349 179.255 176.870 0.061 0.000 1.077 182 L CA 2.087 56.971 54.840 0.074 0.000 0.747 182 L CB -1.057 41.022 42.059 0.034 0.000 0.896 182 L HN 0.076 nan 8.230 nan 0.000 0.432 183 A N 0.439 123.290 122.820 0.050 0.000 1.978 183 A HA -0.214 4.106 4.320 -0.001 0.000 0.220 183 A C 2.278 179.915 177.584 0.087 0.000 1.170 183 A CA 1.810 53.878 52.037 0.053 0.000 0.636 183 A CB -0.637 18.388 19.000 0.041 0.000 0.810 183 A HN 0.709 nan 8.150 nan 0.000 0.448 184 R N -1.929 118.656 120.500 0.141 0.000 2.362 184 R HA 0.395 4.735 4.340 -0.001 0.000 0.227 184 R C 0.927 177.276 176.300 0.081 0.000 0.905 184 R CA 0.684 56.865 56.100 0.134 0.000 1.067 184 R CB -0.330 30.103 30.300 0.221 0.000 1.078 184 R HN 0.767 nan 8.270 nan 0.000 0.516 185 G N 0.123 108.964 108.800 0.068 0.000 2.130 185 G HA2 -0.278 3.681 3.960 -0.001 0.000 0.216 185 G HA3 -0.278 3.681 3.960 -0.001 0.000 0.216 185 G C 0.620 175.536 174.900 0.027 0.000 0.999 185 G CA 0.017 45.141 45.100 0.039 0.000 0.686 185 G HN 0.496 nan 8.290 nan 0.000 0.515 186 A N -0.929 121.912 122.820 0.035 0.000 2.220 186 A HA 0.762 5.082 4.320 -0.001 0.000 0.211 186 A C 0.887 178.481 177.584 0.016 0.000 1.176 186 A CA 1.002 53.031 52.037 -0.013 0.000 0.834 186 A CB 0.297 19.225 19.000 -0.121 0.000 0.868 186 A HN 0.790 nan 8.150 nan 0.000 0.488 187 L N -1.634 119.621 121.223 0.052 0.000 2.415 187 L HA 0.371 4.711 4.340 -0.001 0.000 0.256 187 L C -0.382 176.508 176.870 0.035 0.000 1.010 187 L CA -0.758 54.112 54.840 0.050 0.000 0.826 187 L CB 1.973 44.084 42.059 0.086 0.000 1.405 187 L HN 0.049 nan 8.230 nan 0.000 0.410 188 D N 0.534 120.946 120.400 0.020 0.000 2.355 188 D HA 0.283 4.923 4.640 -0.001 0.000 0.206 188 D C 0.161 176.466 176.300 0.008 0.000 1.010 188 D CA 0.609 54.614 54.000 0.009 0.000 0.875 188 D CB 1.529 42.327 40.800 -0.004 0.000 0.966 188 D HN 0.500 nan 8.370 nan 0.000 0.512 189 A N 0.144 122.972 122.820 0.013 0.000 2.612 189 A HA 0.551 4.871 4.320 -0.001 0.000 0.293 189 A C -1.589 176.017 177.584 0.036 0.000 1.075 189 A CA -0.523 51.522 52.037 0.014 0.000 0.680 189 A CB 1.773 20.769 19.000 -0.007 0.000 1.279 189 A HN -0.108 nan 8.150 nan 0.000 0.411 190 V N 0.986 120.928 119.914 0.047 0.000 2.525 190 V HA 0.569 4.688 4.120 -0.001 0.000 0.299 190 V C -0.901 175.256 176.094 0.104 0.000 1.034 190 V CA -0.477 61.874 62.300 0.084 0.000 0.863 190 V CB 1.551 33.409 31.823 0.057 0.000 0.999 190 V HN 0.786 nan 8.190 nan 0.000 0.423 191 V N 3.740 123.766 119.914 0.188 0.000 2.443 191 V HA 0.569 4.689 4.120 -0.001 0.000 0.293 191 V C -0.918 175.370 176.094 0.323 0.000 1.021 191 V CA -0.391 62.046 62.300 0.229 0.000 0.848 191 V CB 1.909 33.879 31.823 0.244 0.000 0.998 191 V HN 0.881 nan 8.190 nan 0.000 0.424 192 D N 5.166 125.680 120.400 0.189 0.000 2.473 192 D HA 0.396 5.036 4.640 -0.001 0.000 0.253 192 D C 0.061 176.411 176.300 0.083 0.000 1.233 192 D CA -0.319 53.758 54.000 0.128 0.000 0.908 192 D CB 1.779 42.550 40.800 -0.048 0.000 1.170 192 D HN 0.612 nan 8.370 nan 0.000 0.558 193 I N 0.866 121.492 120.570 0.094 0.000 3.654 193 I HA 0.360 4.530 4.170 -0.001 0.000 0.337 193 I C 0.858 176.998 176.117 0.037 0.000 1.568 193 I CA -0.623 60.719 61.300 0.069 0.000 1.115 193 I CB 0.410 38.472 38.000 0.103 0.000 1.300 193 I HN -0.057 nan 8.210 nan 0.000 0.471 194 R N 1.013 121.530 120.500 0.028 0.000 2.275 194 R HA 0.149 4.489 4.340 -0.001 0.000 0.199 194 R C 0.191 176.527 176.300 0.060 0.000 0.989 194 R CA 0.058 56.171 56.100 0.023 0.000 1.016 194 R CB -0.177 30.122 30.300 -0.000 0.000 0.918 194 R HN 0.461 nan 8.270 nan 0.000 0.473 195 N N -0.558 118.176 118.700 0.056 0.000 2.735 195 N HA -0.268 4.471 4.740 -0.001 0.000 0.248 195 N C -0.367 175.196 175.510 0.089 0.000 1.083 195 N CA 1.166 54.244 53.050 0.046 0.000 0.703 195 N CB -1.214 37.292 38.487 0.032 0.000 1.005 195 N HN 0.432 nan 8.380 nan 0.000 0.550 196 Y N -0.005 120.259 120.300 -0.059 0.000 2.638 196 Y HA 0.364 4.914 4.550 -0.001 0.000 0.275 196 Y C 1.082 176.936 175.900 -0.077 0.000 1.122 196 Y CA 0.084 58.145 58.100 -0.065 0.000 1.266 196 Y CB 0.365 38.781 38.460 -0.075 0.000 1.317 196 Y HN 0.077 nan 8.280 nan 0.000 0.501 197 L N 2.922 124.104 121.223 -0.068 0.000 2.483 197 L HA 0.158 4.498 4.340 -0.001 0.000 0.275 197 L C 0.029 176.793 176.870 -0.177 0.000 1.220 197 L CA -0.110 54.632 54.840 -0.163 0.000 0.833 197 L CB 0.235 42.238 42.059 -0.093 0.000 1.102 197 L HN 0.090 nan 8.230 nan 0.000 0.490 198 R N 1.825 122.218 120.500 -0.177 0.000 2.873 198 R HA 0.334 4.673 4.340 -0.001 0.000 0.264 198 R C -1.880 174.360 176.300 -0.100 0.000 1.026 198 R CA -2.293 53.724 56.100 -0.137 0.000 1.002 198 R CB 0.576 30.789 30.300 -0.145 0.000 1.174 198 R HN 0.207 nan 8.270 nan 0.000 0.488 199 P HA -0.145 nan 4.420 nan 0.000 0.218 199 P C 1.076 178.346 177.300 -0.049 0.000 1.148 199 P CA 1.739 64.799 63.100 -0.067 0.000 0.822 199 P CB 0.129 31.785 31.700 -0.073 0.000 0.784 200 T N -3.845 110.677 114.554 -0.052 0.000 2.881 200 T HA -0.146 4.203 4.350 -0.001 0.000 0.270 200 T C 1.408 176.073 174.700 -0.058 0.000 1.068 200 T CA 1.303 63.376 62.100 -0.045 0.000 1.131 200 T CB -0.899 67.941 68.868 -0.046 0.000 0.871 200 T HN 0.066 nan 8.240 nan 0.000 0.479 201 D N 1.734 122.090 120.400 -0.073 0.000 2.149 201 D HA 0.046 4.685 4.640 -0.001 0.000 0.201 201 D C 2.034 178.287 176.300 -0.079 0.000 0.972 201 D CA 1.241 55.195 54.000 -0.077 0.000 0.835 201 D CB -0.048 40.696 40.800 -0.095 0.000 0.966 201 D HN 0.701 nan 8.370 nan 0.000 0.476 202 I N -2.895 117.632 120.570 -0.072 0.000 4.070 202 I HA 0.354 4.523 4.170 -0.001 0.000 0.328 202 I C 2.076 178.164 176.117 -0.048 0.000 1.298 202 I CA -0.152 61.108 61.300 -0.068 0.000 1.173 202 I CB 0.230 38.192 38.000 -0.063 0.000 1.051 202 I HN -0.245 nan 8.210 nan 0.000 0.409 203 A N 2.390 125.196 122.820 -0.023 0.000 1.869 203 A HA -0.204 4.116 4.320 -0.001 0.000 0.218 203 A C 2.596 180.170 177.584 -0.017 0.000 1.203 203 A CA 2.811 54.870 52.037 0.037 0.000 0.638 203 A CB -1.132 17.939 19.000 0.120 0.000 0.831 203 A HN 0.594 nan 8.150 nan 0.000 0.450 204 A N -0.934 121.833 122.820 -0.088 0.000 1.902 204 A HA 0.146 4.465 4.320 -0.001 0.000 0.217 204 A C 2.468 179.976 177.584 -0.126 0.000 1.181 204 A CA 1.998 53.943 52.037 -0.153 0.000 0.623 204 A CB -1.458 17.405 19.000 -0.227 0.000 0.818 204 A HN 0.873 nan 8.150 nan 0.000 0.443 205 G N -0.617 108.112 108.800 -0.118 0.000 2.422 205 G HA2 -0.115 3.844 3.960 -0.001 0.000 0.218 205 G HA3 -0.115 3.844 3.960 -0.001 0.000 0.218 205 G C 1.494 176.346 174.900 -0.080 0.000 1.146 205 G CA 1.261 46.291 45.100 -0.116 0.000 0.769 205 G HN 0.319 nan 8.290 nan 0.000 0.547 206 V N 0.358 120.237 119.914 -0.058 0.000 2.358 206 V HA -0.145 3.974 4.120 -0.001 0.000 0.246 206 V C 3.011 179.085 176.094 -0.032 0.000 1.047 206 V CA 1.375 63.654 62.300 -0.035 0.000 1.035 206 V CB -0.242 31.572 31.823 -0.015 0.000 0.658 206 V HN 0.248 nan 8.190 nan 0.000 0.452 207 V N -0.056 119.831 119.914 -0.045 0.000 2.295 207 V HA -0.264 3.855 4.120 -0.001 0.000 0.246 207 V C 2.167 178.232 176.094 -0.048 0.000 1.049 207 V CA 2.283 64.548 62.300 -0.058 0.000 1.024 207 V CB -0.459 31.290 31.823 -0.123 0.000 0.648 207 V HN 0.438 nan 8.190 nan 0.000 0.447 208 I N 0.256 120.792 120.570 -0.056 0.000 2.202 208 I HA -0.200 3.969 4.170 -0.001 0.000 0.242 208 I C 2.650 178.757 176.117 -0.017 0.000 1.091 208 I CA 1.443 62.727 61.300 -0.026 0.000 1.368 208 I CB -0.580 37.406 38.000 -0.022 0.000 1.058 208 I HN 0.277 nan 8.210 nan 0.000 0.410 209 A N 0.761 123.563 122.820 -0.029 0.000 1.902 209 A HA -0.191 4.129 4.320 -0.001 0.000 0.217 209 A C 2.401 179.977 177.584 -0.013 0.000 1.181 209 A CA 1.413 53.439 52.037 -0.019 0.000 0.623 209 A CB -0.543 18.441 19.000 -0.026 0.000 0.818 209 A HN 0.282 nan 8.150 nan 0.000 0.443 210 R N -0.875 119.616 120.500 -0.015 0.000 2.073 210 R HA -0.160 4.179 4.340 -0.001 0.000 0.234 210 R C 2.244 178.540 176.300 -0.008 0.000 1.134 210 R CA 1.586 57.680 56.100 -0.009 0.000 0.952 210 R CB -0.252 30.044 30.300 -0.007 0.000 0.850 210 R HN 0.560 nan 8.270 nan 0.000 0.433 211 E N 0.710 120.905 120.200 -0.009 0.000 2.204 211 E HA -0.099 4.250 4.350 -0.001 0.000 0.195 211 E C 1.349 177.934 176.600 -0.024 0.000 0.990 211 E CA 1.340 57.735 56.400 -0.009 0.000 0.821 211 E CB -0.027 29.674 29.700 0.001 0.000 0.750 211 E HN 0.353 nan 8.360 nan 0.000 0.477 212 A N -0.911 121.895 122.820 -0.023 0.000 2.238 212 A HA 0.376 4.696 4.320 -0.001 0.000 0.208 212 A C 1.713 179.287 177.584 -0.018 0.000 1.177 212 A CA 0.928 52.948 52.037 -0.028 0.000 0.804 212 A CB -0.398 18.596 19.000 -0.010 0.000 0.823 212 A HN 0.460 nan 8.150 nan 0.000 0.482 213 G N -2.477 106.315 108.800 -0.012 0.000 2.184 213 G HA2 0.171 4.131 3.960 -0.001 0.000 0.206 213 G HA3 0.171 4.131 3.960 -0.001 0.000 0.206 213 G C 0.388 175.285 174.900 -0.005 0.000 0.995 213 G CA 0.089 45.184 45.100 -0.008 0.000 0.651 213 G HN 1.439 nan 8.290 nan 0.000 0.511 214 A N -0.048 122.769 122.820 -0.004 0.000 2.332 214 A HA 0.767 5.087 4.320 -0.001 0.000 0.258 214 A C 0.315 177.896 177.584 -0.004 0.000 1.087 214 A CA -0.013 52.023 52.037 -0.003 0.000 0.802 214 A CB 0.405 19.403 19.000 -0.003 0.000 1.042 214 A HN 0.753 nan 8.150 nan 0.000 0.489 215 I N 1.365 121.933 120.570 -0.004 0.000 2.354 215 I HA 0.375 4.545 4.170 -0.001 0.000 0.292 215 I C -0.902 175.212 176.117 -0.005 0.000 0.989 215 I CA -0.556 60.742 61.300 -0.005 0.000 1.188 215 I CB 1.808 39.805 38.000 -0.005 0.000 1.342 215 I HN 0.240 nan 8.210 nan 0.000 0.457 216 V N 6.811 126.721 119.914 -0.007 0.000 2.409 216 V HA 0.430 4.550 4.120 -0.001 0.000 0.290 216 V C -0.139 175.949 176.094 -0.009 0.000 1.017 216 V CA -0.707 61.589 62.300 -0.008 0.000 0.841 216 V CB 1.240 33.056 31.823 -0.011 0.000 1.003 216 V HN 0.696 nan 8.190 nan 0.000 0.426 217 K N 2.298 122.694 120.400 -0.007 0.000 2.395 217 K HA 0.668 4.987 4.320 -0.001 0.000 0.245 217 K C -0.914 175.682 176.600 -0.006 0.000 1.017 217 K CA -0.961 55.321 56.287 -0.008 0.000 0.852 217 K CB 2.008 34.505 32.500 -0.007 0.000 1.311 217 K HN 0.774 nan 8.250 nan 0.000 0.452 218 D N -0.459 119.936 120.400 -0.009 0.000 2.564 218 D HA 0.130 4.769 4.640 -0.001 0.000 0.273 218 D C 1.031 177.331 176.300 -0.000 0.000 1.192 218 D CA -0.578 53.418 54.000 -0.007 0.000 1.080 218 D CB 0.208 40.999 40.800 -0.015 0.000 1.160 218 D HN 0.336 nan 8.370 nan 0.000 0.607 219 L N -0.750 120.474 121.223 0.002 0.000 2.265 219 L HA -0.083 4.257 4.340 -0.001 0.000 0.215 219 L C 0.854 177.725 176.870 0.002 0.000 1.117 219 L CA 1.174 56.018 54.840 0.007 0.000 0.782 219 L CB -0.381 41.684 42.059 0.010 0.000 0.914 219 L HN 0.350 nan 8.230 nan 0.000 0.441 220 D N -0.134 120.264 120.400 -0.004 0.000 2.339 220 D HA 0.086 4.726 4.640 -0.001 0.000 0.217 220 D C 1.567 177.863 176.300 -0.007 0.000 1.050 220 D CA 0.897 54.893 54.000 -0.006 0.000 0.856 220 D CB 0.551 41.345 40.800 -0.010 0.000 0.922 220 D HN 0.336 nan 8.370 nan 0.000 0.518 221 G N 1.108 109.904 108.800 -0.006 0.000 2.143 221 G HA2 -0.258 3.702 3.960 -0.001 0.000 0.248 221 G HA3 -0.258 3.702 3.960 -0.001 0.000 0.248 221 G C 0.326 175.220 174.900 -0.009 0.000 0.991 221 G CA 0.032 45.128 45.100 -0.007 0.000 0.689 221 G HN 0.121 nan 8.290 nan 0.000 0.522 222 K N 0.867 121.260 120.400 -0.012 0.000 2.156 222 K HA 0.380 4.700 4.320 -0.001 0.000 0.254 222 K C -0.030 176.560 176.600 -0.016 0.000 0.950 222 K CA -0.874 55.404 56.287 -0.015 0.000 0.849 222 K CB 0.974 33.463 32.500 -0.018 0.000 1.100 222 K HN 0.143 nan 8.250 nan 0.000 0.434 223 D N 1.320 121.710 120.400 -0.016 0.000 2.488 223 D HA -0.031 4.608 4.640 -0.001 0.000 0.238 223 D C 0.053 176.339 176.300 -0.023 0.000 1.138 223 D CA 0.194 54.184 54.000 -0.017 0.000 0.873 223 D CB 0.681 41.472 40.800 -0.015 0.000 1.183 223 D HN 0.025 nan 8.370 nan 0.000 0.458 224 V N 3.345 123.246 119.914 -0.023 0.000 2.655 224 V HA -0.034 4.086 4.120 -0.001 0.000 0.300 224 V C 0.805 176.876 176.094 -0.039 0.000 1.044 224 V CA 0.305 62.587 62.300 -0.031 0.000 1.095 224 V CB 0.486 32.292 31.823 -0.028 0.000 0.952 224 V HN 0.375 nan 8.190 nan 0.000 0.485 225 E N 4.639 124.803 120.200 -0.060 0.000 2.129 225 E HA 0.431 4.781 4.350 -0.001 0.000 0.268 225 E C -0.791 175.735 176.600 -0.123 0.000 0.900 225 E CA -0.509 55.839 56.400 -0.086 0.000 0.755 225 E CB 1.854 31.493 29.700 -0.103 0.000 1.117 225 E HN 0.558 nan 8.360 nan 0.000 0.410 226 I N 3.551 124.043 120.570 -0.129 0.000 2.436 226 I HA 0.024 4.194 4.170 -0.001 0.000 0.289 226 I C 0.846 176.715 176.117 -0.413 0.000 1.083 226 I CA 0.107 61.297 61.300 -0.184 0.000 1.372 226 I CB 0.173 38.141 38.000 -0.054 0.000 1.408 226 I HN 0.463 nan 8.210 nan 0.000 0.516 227 T N 2.582 116.919 114.554 -0.361 0.000 2.943 227 T HA 0.436 4.786 4.350 -0.001 0.000 0.284 227 T C 0.001 174.465 174.700 -0.392 0.000 1.015 227 T CA -0.648 61.168 62.100 -0.473 0.000 1.042 227 T CB 1.197 69.906 68.868 -0.266 0.000 1.055 227 T HN 0.186 nan 8.240 nan 0.000 0.500 228 F N 1.642 121.456 119.950 -0.228 0.000 2.733 228 F HA 0.510 5.037 4.527 -0.001 0.000 0.344 228 F C 1.160 176.880 175.800 -0.133 0.000 1.179 228 F CA -0.797 57.081 58.000 -0.204 0.000 1.316 228 F CB -1.011 37.871 39.000 -0.196 0.000 1.577 228 F HN 0.607 nan 8.300 nan 0.000 0.591 229 S N -0.050 115.662 115.700 0.020 0.000 2.542 229 S HA 0.798 5.268 4.470 -0.001 0.000 0.293 229 S C 0.457 175.043 174.600 -0.024 0.000 1.089 229 S CA -0.132 58.062 58.200 -0.010 0.000 0.961 229 S CB 1.651 64.826 63.200 -0.041 0.000 1.062 229 S HN 0.304 nan 8.310 nan 0.000 0.483 230 A N 2.169 124.973 122.820 -0.028 0.000 2.431 230 A HA 0.279 4.599 4.320 -0.001 0.000 0.239 230 A C 1.395 178.945 177.584 -0.056 0.000 1.230 230 A CA 0.698 52.711 52.037 -0.041 0.000 0.928 230 A CB -0.309 18.673 19.000 -0.031 0.000 1.006 230 A HN 0.947 nan 8.150 nan 0.000 0.520 231 T N -3.160 111.363 114.554 -0.052 0.000 2.955 231 T HA 0.173 4.523 4.350 -0.001 0.000 0.251 231 T C 0.625 175.287 174.700 -0.064 0.000 1.002 231 T CA 0.251 62.317 62.100 -0.057 0.000 0.970 231 T CB -0.375 68.468 68.868 -0.042 0.000 1.091 231 T HN 0.408 nan 8.240 nan 0.000 0.495 232 E N 2.414 122.577 120.200 -0.061 0.000 2.480 232 E HA 0.064 4.414 4.350 -0.001 0.000 0.258 232 E C -0.553 176.003 176.600 -0.073 0.000 0.984 232 E CA -0.196 56.166 56.400 -0.063 0.000 0.930 232 E CB 0.436 30.097 29.700 -0.066 0.000 0.936 232 E HN 0.089 nan 8.360 nan 0.000 0.466 233 K N 3.493 123.855 120.400 -0.064 0.000 2.205 233 K HA 0.265 4.584 4.320 -0.001 0.000 0.279 233 K C -0.338 176.230 176.600 -0.053 0.000 1.027 233 K CA -0.525 55.723 56.287 -0.065 0.000 0.932 233 K CB 1.438 33.912 32.500 -0.044 0.000 1.032 233 K HN 0.447 nan 8.250 nan 0.000 0.466 234 V N -0.346 119.535 119.914 -0.056 0.000 2.876 234 V HA 0.590 4.710 4.120 -0.001 0.000 0.312 234 V C -0.654 175.423 176.094 -0.029 0.000 1.085 234 V CA -1.055 61.218 62.300 -0.045 0.000 0.945 234 V CB 2.303 34.092 31.823 -0.056 0.000 1.017 234 V HN 0.585 nan 8.190 nan 0.000 0.428 235 N N 3.064 121.753 118.700 -0.018 0.000 2.269 235 N HA 0.758 5.498 4.740 -0.001 0.000 0.304 235 N C -0.973 174.535 175.510 -0.002 0.000 1.072 235 N CA -0.277 52.772 53.050 -0.001 0.000 0.802 235 N CB 2.599 41.093 38.487 0.013 0.000 1.348 235 N HN 1.041 nan 8.380 nan 0.000 0.484 236 I N -1.772 118.802 120.570 0.007 0.000 2.730 236 I HA 0.639 4.809 4.170 -0.001 0.000 0.298 236 I C -1.262 174.874 176.117 0.031 0.000 1.089 236 I CA -1.022 60.283 61.300 0.008 0.000 1.041 236 I CB 1.899 39.894 38.000 -0.008 0.000 1.235 236 I HN 0.173 nan 8.210 nan 0.000 0.423 237 I N 4.971 125.554 120.570 0.022 0.000 2.493 237 I HA 0.635 4.805 4.170 -0.001 0.000 0.279 237 I C -0.027 176.098 176.117 0.013 0.000 1.045 237 I CA -0.195 61.120 61.300 0.027 0.000 1.106 237 I CB 1.637 39.649 38.000 0.020 0.000 1.216 237 I HN 0.773 nan 8.210 nan 0.000 0.459 238 A N 4.496 127.325 122.820 0.015 0.000 2.330 238 A HA 1.011 5.330 4.320 -0.001 0.000 0.327 238 A C -0.378 177.209 177.584 0.006 0.000 1.155 238 A CA -0.252 51.789 52.037 0.006 0.000 0.803 238 A CB 1.244 20.245 19.000 0.002 0.000 1.208 238 A HN 0.800 nan 8.150 nan 0.000 0.477 239 A N 1.704 124.525 122.820 0.001 0.000 2.602 239 A HA 0.663 4.983 4.320 -0.001 0.000 0.290 239 A C -0.061 177.522 177.584 -0.001 0.000 1.114 239 A CA -0.298 51.739 52.037 -0.000 0.000 0.683 239 A CB 0.837 19.833 19.000 -0.007 0.000 1.281 239 A HN 1.137 nan 8.150 nan 0.000 0.416 240 N N 0.874 119.573 118.700 -0.001 0.000 2.235 240 N HA 0.086 4.825 4.740 -0.001 0.000 0.209 240 N C -0.370 175.138 175.510 -0.004 0.000 1.122 240 N CA 0.020 53.070 53.050 -0.000 0.000 0.845 240 N CB 0.381 38.869 38.487 0.003 0.000 1.004 240 N HN 0.533 nan 8.380 nan 0.000 0.499 241 N N 0.268 118.964 118.700 -0.006 0.000 2.493 241 N HA -0.016 4.723 4.740 -0.001 0.000 0.279 241 N C -0.250 175.254 175.510 -0.009 0.000 1.082 241 N CA -0.116 52.929 53.050 -0.008 0.000 0.963 241 N CB 2.003 40.484 38.487 -0.010 0.000 1.627 241 N HN -0.090 nan 8.380 nan 0.000 0.499 242 E N 2.450 122.645 120.200 -0.008 0.000 2.077 242 E HA -0.159 4.191 4.350 -0.001 0.000 0.193 242 E C 1.299 177.893 176.600 -0.011 0.000 0.989 242 E CA 1.729 58.124 56.400 -0.009 0.000 0.800 242 E CB 0.091 29.787 29.700 -0.007 0.000 0.746 242 E HN 0.750 nan 8.360 nan 0.000 0.452 243 E N -0.595 119.598 120.200 -0.012 0.000 2.077 243 E HA -0.192 4.158 4.350 -0.001 0.000 0.193 243 E C 2.034 178.623 176.600 -0.018 0.000 0.989 243 E CA 1.140 57.532 56.400 -0.014 0.000 0.800 243 E CB -0.190 29.502 29.700 -0.013 0.000 0.746 243 E HN 0.319 nan 8.360 nan 0.000 0.452 244 L N 1.074 122.285 121.223 -0.019 0.000 2.046 244 L HA -0.119 4.221 4.340 -0.001 0.000 0.208 244 L C 2.225 179.079 176.870 -0.028 0.000 1.077 244 L CA 1.461 56.286 54.840 -0.026 0.000 0.747 244 L CB -0.635 41.408 42.059 -0.026 0.000 0.896 244 L HN 0.277 nan 8.230 nan 0.000 0.432 245 L N -0.677 120.534 121.223 -0.021 0.000 2.012 245 L HA -0.253 4.087 4.340 -0.001 0.000 0.210 245 L C 2.485 179.344 176.870 -0.018 0.000 1.073 245 L CA 1.763 56.592 54.840 -0.018 0.000 0.748 245 L CB -0.268 41.784 42.059 -0.011 0.000 0.891 245 L HN 0.401 nan 8.230 nan 0.000 0.431 246 E N -1.106 119.084 120.200 -0.016 0.000 2.106 246 E HA -0.194 4.155 4.350 -0.001 0.000 0.192 246 E C 1.956 178.544 176.600 -0.019 0.000 0.984 246 E CA 1.678 58.069 56.400 -0.015 0.000 0.806 246 E CB -0.035 29.657 29.700 -0.013 0.000 0.750 246 E HN 0.525 nan 8.360 nan 0.000 0.458 247 T N 1.251 115.790 114.554 -0.025 0.000 2.788 247 T HA -0.106 4.243 4.350 -0.001 0.000 0.268 247 T C 1.931 176.608 174.700 -0.040 0.000 1.044 247 T CA 0.779 62.861 62.100 -0.031 0.000 1.139 247 T CB -0.114 68.733 68.868 -0.035 0.000 0.867 247 T HN 0.114 nan 8.240 nan 0.000 0.454 248 I N 0.694 121.236 120.570 -0.047 0.000 2.179 248 I HA -0.136 4.034 4.170 -0.001 0.000 0.242 248 I C 2.246 178.343 176.117 -0.034 0.000 1.088 248 I CA 1.179 62.442 61.300 -0.061 0.000 1.357 248 I CB -0.383 37.578 38.000 -0.064 0.000 1.051 248 I HN 0.202 nan 8.210 nan 0.000 0.409 249 L N 0.175 121.387 121.223 -0.018 0.000 2.042 249 L HA -0.208 4.132 4.340 -0.001 0.000 0.210 249 L C 2.680 179.547 176.870 -0.005 0.000 1.076 249 L CA 1.429 56.266 54.840 -0.005 0.000 0.749 249 L CB -0.581 41.475 42.059 -0.004 0.000 0.893 249 L HN 0.192 nan 8.230 nan 0.000 0.432 250 R N -0.749 119.745 120.500 -0.012 0.000 2.189 250 R HA -0.042 4.297 4.340 -0.001 0.000 0.223 250 R C 1.910 178.204 176.300 -0.010 0.000 1.092 250 R CA 1.034 57.128 56.100 -0.010 0.000 0.989 250 R CB -0.110 30.182 30.300 -0.013 0.000 0.876 250 R HN 0.258 nan 8.270 nan 0.000 0.457 251 S N 0.362 116.051 115.700 -0.018 0.000 2.556 251 S HA 0.210 4.679 4.470 -0.001 0.000 0.216 251 S C 0.656 175.256 174.600 -0.001 0.000 0.970 251 S CA -0.221 57.968 58.200 -0.019 0.000 0.912 251 S CB 0.258 63.430 63.200 -0.047 0.000 0.790 251 S HN 0.136 nan 8.310 nan 0.000 0.504 252 I N 2.796 123.374 120.570 0.013 0.000 2.618 252 I HA 0.045 4.215 4.170 -0.001 0.000 0.284 252 I C 0.509 176.652 176.117 0.044 0.000 1.146 252 I CA 0.549 61.876 61.300 0.045 0.000 1.425 252 I CB 0.427 38.456 38.000 0.047 0.000 1.383 252 I HN 0.197 nan 8.210 nan 0.000 0.562 253 E N 5.645 125.883 120.200 0.064 0.000 2.339 253 E HA 0.414 4.763 4.350 -0.001 0.000 0.262 253 E C -0.690 175.938 176.600 0.047 0.000 0.934 253 E CA -1.030 55.399 56.400 0.049 0.000 0.802 253 E CB 2.238 31.969 29.700 0.051 0.000 1.275 253 E HN 0.417 nan 8.360 nan 0.000 0.427 254 K N 0.000 120.419 120.400 0.031 0.000 2.780 254 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 254 K CA 0.000 56.300 56.287 0.022 0.000 0.838 254 K CB 0.000 32.509 32.500 0.014 0.000 1.064 254 K HN 0.000 nan 8.250 nan 0.000 0.543