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 3k2z_1_B DATA FIRST_RESID 3 DATA SEQUENCE DLTERQRKVL LFIEEFIEKN GYPPSVREIA RRFRITPRGA LLHLIALEKK DATA SEQUENCE GYIERKNGKP RALRISKSIR NKIPLIGEIR AGEKREAIEY LEDYIEIPES DATA SEQUENCE FLSSGYDHFL LKVKGESMIE EHICDGDLVL VRRQDWAQNG DIVAAMVDGE DATA SEQUENCE VTLAKFYQRG DTVELRPANR EMSSMFFRAE KVKILGKVVG VFRKL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.367 176.300 0.112 0.000 2.045 3 D CA 0.000 54.077 54.000 0.128 0.000 0.868 3 D CB 0.000 40.870 40.800 0.116 0.000 0.688 4 L N 0.924 122.188 121.223 0.068 0.000 2.370 4 L HA 0.535 4.878 4.340 0.005 0.000 0.266 4 L C 0.729 177.645 176.870 0.077 0.000 1.002 4 L CA -0.759 54.073 54.840 -0.014 0.000 0.818 4 L CB 2.091 44.006 42.059 -0.239 0.000 1.325 4 L HN 0.487 nan 8.230 nan 0.000 0.418 5 T N -3.248 111.319 114.554 0.022 0.000 2.847 5 T HA 0.196 4.549 4.350 0.005 0.000 0.279 5 T C 0.859 175.566 174.700 0.012 0.000 0.984 5 T CA -0.657 61.464 62.100 0.034 0.000 0.988 5 T CB 1.491 70.355 68.868 -0.008 0.000 1.040 5 T HN 0.521 nan 8.240 nan 0.000 0.528 6 E N 0.318 120.535 120.200 0.030 0.000 2.085 6 E HA -0.146 4.207 4.350 0.005 0.000 0.194 6 E C 2.199 178.722 176.600 -0.128 0.000 0.994 6 E CA 1.093 57.497 56.400 0.007 0.000 0.801 6 E CB -0.278 29.419 29.700 -0.006 0.000 0.743 6 E HN 0.696 nan 8.360 nan 0.000 0.453 7 R N 1.291 121.674 120.500 -0.196 0.000 2.091 7 R HA -0.138 4.205 4.340 0.005 0.000 0.238 7 R C 2.209 178.195 176.300 -0.524 0.000 1.136 7 R CA 1.783 57.658 56.100 -0.375 0.000 0.959 7 R CB -0.322 29.773 30.300 -0.342 0.000 0.856 7 R HN 0.180 nan 8.270 nan 0.000 0.437 8 Q N -0.456 119.076 119.800 -0.447 0.000 2.084 8 Q HA -0.164 4.179 4.340 0.005 0.000 0.202 8 Q C 2.245 178.038 176.000 -0.345 0.000 0.978 8 Q CA 1.730 57.270 55.803 -0.438 0.000 0.844 8 Q CB -0.235 28.325 28.738 -0.298 0.000 0.898 8 Q HN 0.322 nan 8.270 nan 0.000 0.426 9 R N 1.222 121.551 120.500 -0.284 0.000 2.091 9 R HA -0.166 4.176 4.340 0.005 0.000 0.238 9 R C 1.844 178.038 176.300 -0.176 0.000 1.136 9 R CA 1.604 57.551 56.100 -0.255 0.000 0.959 9 R CB 0.107 30.291 30.300 -0.194 0.000 0.856 9 R HN 0.088 nan 8.270 nan 0.000 0.437 10 K N -0.389 119.894 120.400 -0.196 0.000 2.155 10 K HA -0.043 4.280 4.320 0.005 0.000 0.203 10 K C 1.986 178.515 176.600 -0.118 0.000 1.052 10 K CA 1.128 57.352 56.287 -0.105 0.000 0.948 10 K CB 0.067 32.507 32.500 -0.100 0.000 0.728 10 K HN 0.014 nan 8.250 nan 0.000 0.448 11 V N 1.989 121.634 119.914 -0.448 0.000 2.287 11 V HA -0.265 3.858 4.120 0.005 0.000 0.248 11 V C 2.176 178.311 176.094 0.068 0.000 1.053 11 V CA 1.697 63.876 62.300 -0.201 0.000 1.027 11 V CB -0.412 31.217 31.823 -0.324 0.000 0.646 11 V HN 0.284 nan 8.190 nan 0.000 0.447 12 L N -1.029 120.164 121.223 -0.051 0.000 2.083 12 L HA -0.173 4.170 4.340 0.005 0.000 0.209 12 L C 2.399 179.295 176.870 0.044 0.000 1.083 12 L CA 1.358 56.183 54.840 -0.024 0.000 0.752 12 L CB -0.478 41.500 42.059 -0.135 0.000 0.899 12 L HN 0.303 nan 8.230 nan 0.000 0.433 13 L N -1.306 119.962 121.223 0.075 0.000 2.046 13 L HA -0.256 4.087 4.340 0.005 0.000 0.208 13 L C 2.577 179.570 176.870 0.204 0.000 1.077 13 L CA 1.283 56.199 54.840 0.127 0.000 0.747 13 L CB -0.499 41.649 42.059 0.150 0.000 0.896 13 L HN 0.205 nan 8.230 nan 0.000 0.432 14 F N 0.932 120.979 119.950 0.162 0.000 2.102 14 F HA -0.228 4.301 4.527 0.004 0.000 0.298 14 F C 2.275 178.163 175.800 0.147 0.000 1.105 14 F CA 1.459 59.572 58.000 0.189 0.000 1.239 14 F CB -0.283 38.911 39.000 0.323 0.000 0.991 14 F HN -0.106 nan 8.300 nan 0.000 0.474 15 I N 0.326 120.887 120.570 -0.015 0.000 2.163 15 I HA -0.325 3.848 4.170 0.005 0.000 0.243 15 I C 2.528 178.590 176.117 -0.092 0.000 1.085 15 I CA 2.043 63.256 61.300 -0.145 0.000 1.347 15 I CB -0.640 37.346 38.000 -0.023 0.000 1.044 15 I HN 0.283 nan 8.210 nan 0.000 0.408 16 E N 0.856 121.043 120.200 -0.022 0.000 2.072 16 E HA -0.284 4.069 4.350 0.005 0.000 0.191 16 E C 2.141 178.729 176.600 -0.020 0.000 0.985 16 E CA 1.348 57.745 56.400 -0.006 0.000 0.801 16 E CB 0.018 29.729 29.700 0.019 0.000 0.750 16 E HN 0.447 nan 8.360 nan 0.000 0.452 17 E N -0.466 119.721 120.200 -0.021 0.000 2.072 17 E HA -0.192 4.160 4.350 0.005 0.000 0.191 17 E C 1.849 178.390 176.600 -0.099 0.000 0.985 17 E CA 0.883 57.264 56.400 -0.033 0.000 0.801 17 E CB -0.215 29.494 29.700 0.016 0.000 0.750 17 E HN 0.327 nan 8.360 nan 0.000 0.452 18 F N 1.030 120.760 119.950 -0.366 0.000 2.102 18 F HA -0.183 4.346 4.527 0.004 0.000 0.298 18 F C 1.970 177.556 175.800 -0.357 0.000 1.105 18 F CA 1.542 59.269 58.000 -0.456 0.000 1.239 18 F CB -0.038 38.503 39.000 -0.765 0.000 0.991 18 F HN 0.012 nan 8.300 nan 0.000 0.474 19 I N 0.247 120.826 120.570 0.015 0.000 2.208 19 I HA -0.307 3.865 4.170 0.005 0.000 0.245 19 I C 2.310 178.368 176.117 -0.100 0.000 1.097 19 I CA 1.684 62.963 61.300 -0.035 0.000 1.363 19 I CB -0.598 37.403 38.000 0.001 0.000 1.051 19 I HN 0.224 nan 8.210 nan 0.000 0.413 20 E N 0.811 120.960 120.200 -0.087 0.000 2.058 20 E HA -0.248 4.105 4.350 0.005 0.000 0.194 20 E C 2.199 178.726 176.600 -0.122 0.000 0.997 20 E CA 1.286 57.639 56.400 -0.079 0.000 0.801 20 E CB -0.006 29.662 29.700 -0.053 0.000 0.746 20 E HN 0.455 nan 8.360 nan 0.000 0.450 21 K N 0.078 120.362 120.400 -0.194 0.000 2.103 21 K HA -0.055 4.268 4.320 0.005 0.000 0.204 21 K C 1.437 177.869 176.600 -0.280 0.000 1.052 21 K CA 1.236 57.386 56.287 -0.229 0.000 0.945 21 K CB -0.017 32.315 32.500 -0.281 0.000 0.722 21 K HN 0.075 nan 8.250 nan 0.000 0.443 22 N N -1.420 117.026 118.700 -0.422 0.000 2.348 22 N HA 0.054 4.797 4.740 0.005 0.000 0.183 22 N C 0.631 176.003 175.510 -0.230 0.000 1.094 22 N CA 0.481 53.244 53.050 -0.477 0.000 0.885 22 N CB 1.428 39.239 38.487 -1.126 0.000 1.065 22 N HN 0.216 nan 8.380 nan 0.000 0.472 23 G N 0.437 109.141 108.800 -0.161 0.000 2.143 23 G HA2 -0.278 3.685 3.960 0.005 0.000 0.249 23 G HA3 -0.278 3.685 3.960 0.005 0.000 0.249 23 G C -0.382 174.607 174.900 0.148 0.000 0.981 23 G CA 0.936 46.045 45.100 0.015 0.000 0.665 23 G HN 0.528 nan 8.290 nan 0.000 0.528 24 Y N -2.293 118.050 120.300 0.072 0.000 2.609 24 Y HA 0.799 5.352 4.550 0.005 0.000 0.336 24 Y C -2.988 173.054 175.900 0.238 0.000 1.129 24 Y CA -2.650 55.521 58.100 0.119 0.000 1.040 24 Y CB 0.895 39.420 38.460 0.109 0.000 1.310 24 Y HN 0.080 nan 8.280 nan 0.000 0.460 25 P HA 0.294 nan 4.420 nan 0.000 0.279 25 P C -2.828 174.396 177.300 -0.127 0.000 1.252 25 P CA -1.832 61.303 63.100 0.058 0.000 0.811 25 P CB 1.348 33.068 31.700 0.033 0.000 1.035 26 P HA 0.031 nan 4.420 nan 0.000 0.275 26 P C 0.267 177.405 177.300 -0.271 0.000 1.228 26 P CA 0.090 62.599 63.100 -0.985 0.000 0.786 26 P CB 0.414 31.337 31.700 -1.295 0.000 0.927 27 S N 1.055 116.689 115.700 -0.110 0.000 2.608 27 S HA 0.088 4.561 4.470 0.005 0.000 0.261 27 S C 1.515 176.120 174.600 0.008 0.000 1.314 27 S CA -0.555 57.639 58.200 -0.010 0.000 0.992 27 S CB -0.153 63.067 63.200 0.032 0.000 0.935 27 S HN 0.215 nan 8.310 nan 0.000 0.564 28 V N 1.857 121.788 119.914 0.028 0.000 2.282 28 V HA -0.201 3.922 4.120 0.005 0.000 0.249 28 V C 2.913 179.037 176.094 0.050 0.000 1.057 28 V CA 2.296 64.623 62.300 0.044 0.000 1.032 28 V CB -1.014 30.830 31.823 0.035 0.000 0.645 28 V HN 0.813 nan 8.190 nan 0.000 0.447 29 R N -0.590 119.934 120.500 0.041 0.000 2.115 29 R HA -0.107 4.236 4.340 0.005 0.000 0.226 29 R C 2.282 178.607 176.300 0.043 0.000 1.100 29 R CA 1.203 57.326 56.100 0.039 0.000 0.980 29 R CB -0.207 30.113 30.300 0.033 0.000 0.875 29 R HN 0.621 nan 8.270 nan 0.000 0.445 30 E N 0.605 120.837 120.200 0.053 0.000 2.077 30 E HA -0.174 4.178 4.350 0.005 0.000 0.193 30 E C 1.906 178.547 176.600 0.069 0.000 0.989 30 E CA 1.093 57.538 56.400 0.075 0.000 0.800 30 E CB -0.053 29.690 29.700 0.072 0.000 0.746 30 E HN 0.305 nan 8.360 nan 0.000 0.452 31 I N 1.045 121.685 120.570 0.116 0.000 2.252 31 I HA -0.261 3.911 4.170 0.005 0.000 0.245 31 I C 2.529 178.704 176.117 0.097 0.000 1.102 31 I CA 0.930 62.321 61.300 0.152 0.000 1.385 31 I CB -0.281 37.858 38.000 0.232 0.000 1.064 31 I HN 0.080 nan 8.210 nan 0.000 0.414 32 A N 0.858 123.727 122.820 0.081 0.000 1.883 32 A HA -0.218 4.104 4.320 0.005 0.000 0.217 32 A C 2.420 180.013 177.584 0.016 0.000 1.186 32 A CA 1.617 53.697 52.037 0.071 0.000 0.624 32 A CB -0.595 18.436 19.000 0.052 0.000 0.822 32 A HN 0.308 nan 8.150 nan 0.000 0.444 33 R N -1.303 119.181 120.500 -0.028 0.000 2.092 33 R HA -0.112 4.231 4.340 0.005 0.000 0.231 33 R C 2.409 178.605 176.300 -0.173 0.000 1.119 33 R CA 1.370 57.430 56.100 -0.066 0.000 0.970 33 R CB -0.259 30.016 30.300 -0.041 0.000 0.864 33 R HN 0.472 nan 8.270 nan 0.000 0.440 34 R N 0.532 120.832 120.500 -0.332 0.000 2.105 34 R HA -0.124 4.218 4.340 0.005 0.000 0.239 34 R C 1.015 176.835 176.300 -0.800 0.000 1.135 34 R CA 1.687 57.352 56.100 -0.725 0.000 0.967 34 R CB -0.282 29.164 30.300 -1.424 0.000 0.861 34 R HN 0.136 nan 8.270 nan 0.000 0.442 35 F N -0.437 119.381 119.950 -0.220 0.000 2.678 35 F HA 0.411 4.941 4.527 0.005 0.000 0.305 35 F C 0.452 176.199 175.800 -0.089 0.000 1.090 35 F CA -0.147 57.762 58.000 -0.152 0.000 1.272 35 F CB 0.159 39.071 39.000 -0.146 0.000 1.060 35 F HN -0.021 nan 8.300 nan 0.000 0.576 36 R N 1.844 122.361 120.500 0.028 0.000 3.422 36 R HA -0.197 4.146 4.340 0.005 0.000 0.267 36 R C -0.569 175.762 176.300 0.050 0.000 1.074 36 R CA 0.549 56.662 56.100 0.022 0.000 0.718 36 R CB -1.830 28.474 30.300 0.006 0.000 1.157 36 R HN 0.569 nan 8.270 nan 0.000 0.440 37 I N -3.215 117.399 120.570 0.074 0.000 3.133 37 I HA 0.592 4.765 4.170 0.005 0.000 0.311 37 I C 0.632 176.778 176.117 0.049 0.000 1.072 37 I CA -0.719 60.621 61.300 0.068 0.000 1.015 37 I CB 1.852 39.913 38.000 0.101 0.000 1.233 37 I HN 0.078 nan 8.210 nan 0.000 0.473 38 T N -0.594 113.981 114.554 0.035 0.000 2.913 38 T HA 0.333 4.685 4.350 0.005 0.000 0.297 38 T C -1.883 172.832 174.700 0.026 0.000 1.029 38 T CA -1.312 60.801 62.100 0.021 0.000 1.104 38 T CB 0.877 69.750 68.868 0.007 0.000 0.964 38 T HN 0.496 nan 8.240 nan 0.000 0.532 39 P HA -0.139 nan 4.420 nan 0.000 0.216 39 P C 1.643 178.951 177.300 0.014 0.000 1.154 39 P CA 1.022 64.136 63.100 0.023 0.000 0.865 39 P CB 0.058 31.768 31.700 0.018 0.000 0.789 40 R N -0.313 120.187 120.500 -0.000 0.000 2.081 40 R HA -0.070 4.272 4.340 0.005 0.000 0.235 40 R C 2.393 178.669 176.300 -0.040 0.000 1.131 40 R CA 1.953 58.043 56.100 -0.016 0.000 0.960 40 R CB -1.319 28.969 30.300 -0.020 0.000 0.856 40 R HN 0.142 nan 8.270 nan 0.000 0.436 41 G N -0.100 108.675 108.800 -0.042 0.000 2.446 41 G HA2 -0.311 3.652 3.960 0.005 0.000 0.217 41 G HA3 -0.311 3.652 3.960 0.005 0.000 0.217 41 G C 1.549 176.401 174.900 -0.079 0.000 1.168 41 G CA 0.831 45.873 45.100 -0.096 0.000 0.771 41 G HN 0.498 nan 8.290 nan 0.000 0.551 42 A N 0.374 123.221 122.820 0.045 0.000 1.908 42 A HA 0.012 4.335 4.320 0.005 0.000 0.218 42 A C 2.376 180.005 177.584 0.075 0.000 1.181 42 A CA 1.802 53.909 52.037 0.117 0.000 0.627 42 A CB -0.483 18.582 19.000 0.109 0.000 0.818 42 A HN 0.470 nan 8.150 nan 0.000 0.445 43 L N -0.222 121.016 121.223 0.025 0.000 2.046 43 L HA -0.099 4.244 4.340 0.005 0.000 0.208 43 L C 2.278 179.143 176.870 -0.008 0.000 1.077 43 L CA 1.660 56.508 54.840 0.015 0.000 0.747 43 L CB -0.538 41.523 42.059 0.004 0.000 0.896 43 L HN 0.408 nan 8.230 nan 0.000 0.432 44 L N -1.261 119.919 121.223 -0.071 0.000 2.079 44 L HA -0.245 4.098 4.340 0.005 0.000 0.210 44 L C 2.666 179.475 176.870 -0.102 0.000 1.081 44 L CA 1.004 55.775 54.840 -0.115 0.000 0.752 44 L CB -0.935 41.010 42.059 -0.190 0.000 0.896 44 L HN 0.410 nan 8.230 nan 0.000 0.433 45 H N -0.017 119.049 119.070 -0.007 0.000 2.353 45 H HA -0.117 4.442 4.556 0.005 0.000 0.300 45 H C 2.384 177.713 175.328 0.002 0.000 1.090 45 H CA 1.397 57.437 56.048 -0.014 0.000 1.327 45 H CB -0.284 29.455 29.762 -0.038 0.000 1.383 45 H HN 0.306 nan 8.280 nan 0.000 0.508 46 L N 0.093 121.394 121.223 0.129 0.000 2.046 46 L HA -0.167 4.176 4.340 0.005 0.000 0.208 46 L C 2.592 179.501 176.870 0.066 0.000 1.077 46 L CA 0.954 55.845 54.840 0.085 0.000 0.747 46 L CB -0.454 41.643 42.059 0.063 0.000 0.896 46 L HN 0.168 nan 8.230 nan 0.000 0.432 47 I N 0.007 120.605 120.570 0.047 0.000 2.179 47 I HA -0.298 3.874 4.170 0.005 0.000 0.242 47 I C 2.827 178.971 176.117 0.045 0.000 1.088 47 I CA 1.292 62.612 61.300 0.034 0.000 1.357 47 I CB -0.487 37.521 38.000 0.014 0.000 1.051 47 I HN 0.203 nan 8.210 nan 0.000 0.409 48 A N 0.818 123.673 122.820 0.059 0.000 1.902 48 A HA -0.132 4.191 4.320 0.005 0.000 0.217 48 A C 2.278 179.923 177.584 0.101 0.000 1.181 48 A CA 1.387 53.469 52.037 0.075 0.000 0.623 48 A CB -0.814 18.242 19.000 0.094 0.000 0.818 48 A HN 0.394 nan 8.150 nan 0.000 0.443 49 L N -0.980 120.315 121.223 0.120 0.000 2.217 49 L HA -0.130 4.213 4.340 0.005 0.000 0.211 49 L C 2.550 179.507 176.870 0.144 0.000 1.107 49 L CA 1.497 56.438 54.840 0.170 0.000 0.783 49 L CB -0.367 41.771 42.059 0.132 0.000 0.919 49 L HN 0.592 nan 8.230 nan 0.000 0.442 50 E N 0.786 121.038 120.200 0.086 0.000 2.072 50 E HA -0.263 4.090 4.350 0.005 0.000 0.191 50 E C 2.213 178.827 176.600 0.024 0.000 0.985 50 E CA 1.044 57.474 56.400 0.050 0.000 0.801 50 E CB 0.133 29.856 29.700 0.038 0.000 0.750 50 E HN 0.258 nan 8.360 nan 0.000 0.452 51 K N 0.307 120.725 120.400 0.029 0.000 2.103 51 K HA -0.135 4.188 4.320 0.005 0.000 0.207 51 K C 1.747 178.341 176.600 -0.009 0.000 1.048 51 K CA 1.187 57.480 56.287 0.011 0.000 0.930 51 K CB 0.176 32.687 32.500 0.020 0.000 0.716 51 K HN -0.065 nan 8.250 nan 0.000 0.444 52 K N -0.856 119.549 120.400 0.009 0.000 2.486 52 K HA 0.016 4.339 4.320 0.005 0.000 0.194 52 K C 1.022 177.461 176.600 -0.268 0.000 1.033 52 K CA 0.956 57.208 56.287 -0.059 0.000 1.004 52 K CB 0.562 33.125 32.500 0.104 0.000 0.798 52 K HN 0.485 nan 8.250 nan 0.000 0.495 53 G N 0.903 109.598 108.800 -0.174 0.000 2.157 53 G HA2 -0.294 3.669 3.960 0.005 0.000 0.248 53 G HA3 -0.294 3.669 3.960 0.005 0.000 0.248 53 G C 0.585 175.340 174.900 -0.242 0.000 0.979 53 G CA 0.216 45.189 45.100 -0.212 0.000 0.650 53 G HN 0.285 nan 8.290 nan 0.000 0.529 54 Y N 0.342 120.634 120.300 -0.012 0.000 2.420 54 Y HA 0.390 4.942 4.550 0.003 0.000 0.292 54 Y C 1.910 177.804 175.900 -0.009 0.000 1.119 54 Y CA 1.112 59.202 58.100 -0.017 0.000 1.229 54 Y CB 0.160 38.604 38.460 -0.026 0.000 1.026 54 Y HN 0.650 nan 8.280 nan 0.000 0.554 55 I N -2.926 117.724 120.570 0.133 0.000 3.074 55 I HA 0.634 4.807 4.170 0.005 0.000 0.310 55 I C -1.109 175.035 176.117 0.045 0.000 1.153 55 I CA -1.207 60.141 61.300 0.080 0.000 0.993 55 I CB 2.816 40.862 38.000 0.077 0.000 1.237 55 I HN -0.269 nan 8.210 nan 0.000 0.443 56 E N 1.806 122.027 120.200 0.034 0.000 2.266 56 E HA 0.535 4.888 4.350 0.005 0.000 0.268 56 E C -1.284 175.332 176.600 0.026 0.000 0.879 56 E CA -0.962 55.452 56.400 0.024 0.000 0.762 56 E CB 2.988 32.698 29.700 0.016 0.000 1.199 56 E HN 0.447 nan 8.360 nan 0.000 0.422 57 R N 2.582 123.095 120.500 0.023 0.000 2.513 57 R HA 0.137 4.479 4.340 0.005 0.000 0.283 57 R C -0.844 175.467 176.300 0.018 0.000 1.535 57 R CA -0.526 55.588 56.100 0.023 0.000 1.315 57 R CB 0.697 31.012 30.300 0.025 0.000 1.163 57 R HN 0.326 nan 8.270 nan 0.000 0.573 58 K N 2.466 122.877 120.400 0.017 0.000 2.466 58 K HA -0.133 4.190 4.320 0.005 0.000 0.278 58 K C -0.250 176.358 176.600 0.013 0.000 1.048 58 K CA 0.992 57.287 56.287 0.014 0.000 1.088 58 K CB 0.092 32.600 32.500 0.014 0.000 0.884 58 K HN 0.752 nan 8.250 nan 0.000 0.478 59 N N 2.813 121.519 118.700 0.011 0.000 2.753 59 N HA -0.228 4.515 4.740 0.005 0.000 0.251 59 N C 0.363 175.880 175.510 0.011 0.000 1.097 59 N CA 0.404 53.460 53.050 0.009 0.000 0.786 59 N CB -1.085 37.407 38.487 0.009 0.000 1.137 59 N HN 0.978 nan 8.380 nan 0.000 0.566 60 G N -0.126 108.682 108.800 0.012 0.000 2.203 60 G HA2 -0.383 3.580 3.960 0.005 0.000 0.263 60 G HA3 -0.383 3.580 3.960 0.005 0.000 0.263 60 G C -0.144 174.765 174.900 0.015 0.000 1.012 60 G CA 0.899 46.007 45.100 0.014 0.000 0.749 60 G HN 0.484 nan 8.290 nan 0.000 0.512 61 K N 0.135 120.545 120.400 0.017 0.000 2.248 61 K HA 0.370 4.693 4.320 0.005 0.000 0.281 61 K C -1.386 175.228 176.600 0.023 0.000 1.054 61 K CA -1.998 54.300 56.287 0.018 0.000 0.903 61 K CB 1.780 34.290 32.500 0.017 0.000 1.077 61 K HN -0.074 nan 8.250 nan 0.000 0.474 62 P HA -0.187 nan 4.420 nan 0.000 0.216 62 P C 0.730 178.055 177.300 0.041 0.000 1.153 62 P CA 1.132 64.249 63.100 0.029 0.000 0.858 62 P CB 0.286 32.003 31.700 0.028 0.000 0.789 63 R N -0.793 119.734 120.500 0.045 0.000 2.285 63 R HA 0.101 4.444 4.340 0.005 0.000 0.213 63 R C 1.773 178.111 176.300 0.064 0.000 1.068 63 R CA 1.009 57.148 56.100 0.065 0.000 1.004 63 R CB -1.175 29.153 30.300 0.046 0.000 0.873 63 R HN 0.184 nan 8.270 nan 0.000 0.467 64 A N 0.620 123.467 122.820 0.045 0.000 2.275 64 A HA 0.065 4.388 4.320 0.005 0.000 0.212 64 A C 0.789 178.396 177.584 0.038 0.000 1.201 64 A CA -0.410 51.651 52.037 0.040 0.000 0.843 64 A CB -0.042 18.976 19.000 0.029 0.000 0.873 64 A HN 0.165 nan 8.150 nan 0.000 0.492 65 L N 2.102 123.348 121.223 0.038 0.000 2.628 65 L HA 0.178 4.521 4.340 0.005 0.000 0.274 65 L C 0.508 177.397 176.870 0.031 0.000 1.209 65 L CA 0.743 55.602 54.840 0.031 0.000 0.930 65 L CB -0.339 41.733 42.059 0.020 0.000 1.183 65 L HN 0.559 nan 8.230 nan 0.000 0.492 66 R N 4.621 125.139 120.500 0.030 0.000 2.774 66 R HA 0.613 4.956 4.340 0.005 0.000 0.272 66 R C -1.296 175.024 176.300 0.033 0.000 1.000 66 R CA -1.141 54.977 56.100 0.029 0.000 0.906 66 R CB 0.895 31.212 30.300 0.029 0.000 1.227 66 R HN 0.382 nan 8.270 nan 0.000 0.468 67 I N 2.909 123.498 120.570 0.032 0.000 2.416 67 I HA 0.058 4.231 4.170 0.005 0.000 0.288 67 I C 1.132 177.274 176.117 0.041 0.000 1.051 67 I CA 0.046 61.372 61.300 0.044 0.000 1.375 67 I CB 1.283 39.306 38.000 0.039 0.000 1.407 67 I HN 0.973 nan 8.210 nan 0.000 0.516 68 S N 4.743 120.473 115.700 0.049 0.000 2.497 68 S HA 0.116 4.589 4.470 0.005 0.000 0.221 68 S C 0.703 175.320 174.600 0.028 0.000 1.037 68 S CA -0.089 58.127 58.200 0.027 0.000 0.920 68 S CB 0.328 63.532 63.200 0.008 0.000 0.800 68 S HN 0.543 nan 8.310 nan 0.000 0.505 69 K N 2.089 122.530 120.400 0.069 0.000 2.668 69 K HA 0.458 4.780 4.320 0.005 0.000 0.246 69 K C -0.764 175.933 176.600 0.160 0.000 0.976 69 K CA -0.127 56.213 56.287 0.088 0.000 0.902 69 K CB 1.769 34.287 32.500 0.030 0.000 1.172 69 K HN 0.076 nan 8.250 nan 0.000 0.452 70 S N 3.212 118.967 115.700 0.092 0.000 2.562 70 S HA 0.171 4.644 4.470 0.005 0.000 0.281 70 S C 0.855 175.492 174.600 0.061 0.000 1.333 70 S CA -0.401 57.839 58.200 0.067 0.000 1.052 70 S CB 0.125 63.350 63.200 0.041 0.000 0.884 70 S HN 0.548 nan 8.310 nan 0.000 0.506 71 I N 2.853 123.425 120.570 0.003 0.000 3.889 71 I HA 0.452 4.625 4.170 0.005 0.000 0.332 71 I C 1.355 177.450 176.117 -0.037 0.000 1.493 71 I CA -0.052 61.214 61.300 -0.056 0.000 1.158 71 I CB -0.380 37.488 38.000 -0.220 0.000 1.117 71 I HN 0.546 nan 8.210 nan 0.000 0.411 72 R N 1.160 121.661 120.500 0.003 0.000 2.193 72 R HA 0.000 4.343 4.340 0.005 0.000 0.229 72 R C 1.095 177.405 176.300 0.017 0.000 1.110 72 R CA 1.076 57.191 56.100 0.024 0.000 0.988 72 R CB -0.286 30.037 30.300 0.038 0.000 0.871 72 R HN 0.520 nan 8.270 nan 0.000 0.458 73 N N 0.577 119.278 118.700 0.001 0.000 2.353 73 N HA -0.058 4.685 4.740 0.005 0.000 0.185 73 N C 0.051 175.554 175.510 -0.011 0.000 1.098 73 N CA 0.321 53.365 53.050 -0.009 0.000 0.872 73 N CB 0.406 38.885 38.487 -0.013 0.000 0.970 73 N HN 0.111 nan 8.380 nan 0.000 0.467 74 K N 1.940 122.329 120.400 -0.019 0.000 2.263 74 K HA 0.209 4.532 4.320 0.005 0.000 0.282 74 K C -0.860 175.783 176.600 0.070 0.000 1.089 74 K CA -0.253 56.019 56.287 -0.026 0.000 0.907 74 K CB 0.405 32.797 32.500 -0.180 0.000 1.148 74 K HN -0.162 nan 8.250 nan 0.000 0.470 75 I N 7.038 127.706 120.570 0.162 0.000 2.378 75 I HA 0.316 4.489 4.170 0.005 0.000 0.291 75 I C -2.206 174.108 176.117 0.329 0.000 0.992 75 I CA -3.228 58.207 61.300 0.225 0.000 1.154 75 I CB 1.195 39.278 38.000 0.139 0.000 1.315 75 I HN 0.504 nan 8.210 nan 0.000 0.448 76 P HA 0.119 nan 4.420 nan 0.000 0.276 76 P C -0.519 176.840 177.300 0.098 0.000 1.235 76 P CA -0.491 62.675 63.100 0.110 0.000 0.772 76 P CB 1.245 33.001 31.700 0.093 0.000 0.871 77 L N 5.708 126.929 121.223 -0.003 0.000 2.278 77 L HA 0.279 4.622 4.340 0.005 0.000 0.287 77 L C -0.376 176.503 176.870 0.015 0.000 1.072 77 L CA -0.218 54.647 54.840 0.041 0.000 0.819 77 L CB -0.269 41.799 42.059 0.015 0.000 1.176 77 L HN 0.203 nan 8.230 nan 0.000 0.435 78 I N 5.740 126.366 120.570 0.093 0.000 2.315 78 I HA 0.264 4.437 4.170 0.005 0.000 0.291 78 I C 1.355 177.508 176.117 0.060 0.000 1.006 78 I CA -0.055 61.273 61.300 0.046 0.000 1.265 78 I CB 0.760 38.765 38.000 0.008 0.000 1.387 78 I HN 0.781 nan 8.210 nan 0.000 0.475 79 G N 5.308 114.134 108.800 0.043 0.000 2.551 79 G HA2 -0.026 3.936 3.960 0.005 0.000 0.216 79 G HA3 -0.026 3.936 3.960 0.005 0.000 0.216 79 G C 0.496 175.420 174.900 0.041 0.000 1.137 79 G CA 0.165 45.287 45.100 0.037 0.000 0.798 79 G HN 0.631 nan 8.290 nan 0.000 0.536 80 E N -0.465 119.782 120.200 0.079 0.000 2.347 80 E HA 0.490 4.843 4.350 0.005 0.000 0.285 80 E C -1.749 174.933 176.600 0.137 0.000 0.925 80 E CA -0.661 55.789 56.400 0.085 0.000 0.779 80 E CB 1.750 31.463 29.700 0.021 0.000 1.233 80 E HN 0.019 nan 8.360 nan 0.000 0.414 81 I N 4.795 125.413 120.570 0.080 0.000 2.478 81 I HA 0.480 4.653 4.170 0.005 0.000 0.287 81 I C -0.333 175.816 176.117 0.053 0.000 1.042 81 I CA -0.715 60.615 61.300 0.050 0.000 1.067 81 I CB 1.634 39.627 38.000 -0.011 0.000 1.233 81 I HN 0.471 nan 8.210 nan 0.000 0.431 82 R N 4.782 125.326 120.500 0.073 0.000 2.867 82 R HA 0.884 5.227 4.340 0.005 0.000 0.268 82 R C -0.825 175.495 176.300 0.033 0.000 1.014 82 R CA -0.909 55.224 56.100 0.056 0.000 0.946 82 R CB 1.679 32.026 30.300 0.078 0.000 1.208 82 R HN 0.518 nan 8.270 nan 0.000 0.477 83 A N 1.193 124.024 122.820 0.019 0.000 2.524 83 A HA 0.423 4.746 4.320 0.005 0.000 0.250 83 A C 0.440 178.032 177.584 0.013 0.000 1.078 83 A CA 0.519 52.560 52.037 0.007 0.000 0.761 83 A CB -0.113 18.888 19.000 0.003 0.000 1.012 83 A HN 0.842 nan 8.150 nan 0.000 0.500 84 G N 0.913 109.714 108.800 0.002 0.000 2.568 84 G HA2 0.512 4.475 3.960 0.005 0.000 0.293 84 G HA3 0.512 4.475 3.960 0.005 0.000 0.293 84 G C 0.268 175.168 174.900 -0.000 0.000 1.347 84 G CA -0.150 44.950 45.100 0.001 0.000 1.039 84 G HN 0.726 nan 8.290 nan 0.000 0.523 85 E N -0.851 119.348 120.200 -0.001 0.000 2.182 85 E HA 0.066 4.419 4.350 0.005 0.000 0.195 85 E C 2.198 178.796 176.600 -0.003 0.000 0.933 85 E CA 0.117 56.517 56.400 -0.000 0.000 0.940 85 E CB 0.352 30.053 29.700 0.002 0.000 0.945 85 E HN 0.339 nan 8.360 nan 0.000 0.477 86 K N 0.530 120.926 120.400 -0.006 0.000 2.243 86 K HA 0.094 4.417 4.320 0.005 0.000 0.201 86 K C 0.597 177.190 176.600 -0.012 0.000 1.051 86 K CA 0.469 56.752 56.287 -0.008 0.000 0.970 86 K CB 0.300 32.795 32.500 -0.008 0.000 0.755 86 K HN -0.101 nan 8.250 nan 0.000 0.465 87 R N 0.631 121.121 120.500 -0.016 0.000 2.604 87 R HA 0.157 4.500 4.340 0.005 0.000 0.287 87 R C 0.686 176.973 176.300 -0.021 0.000 0.970 87 R CA -0.566 55.520 56.100 -0.023 0.000 0.946 87 R CB 1.216 31.495 30.300 -0.035 0.000 1.127 87 R HN -0.031 nan 8.270 nan 0.000 0.473 88 E N 0.980 121.166 120.200 -0.023 0.000 2.077 88 E HA -0.086 4.267 4.350 0.005 0.000 0.193 88 E C 0.111 176.694 176.600 -0.028 0.000 0.989 88 E CA 1.194 57.580 56.400 -0.024 0.000 0.800 88 E CB 0.196 29.881 29.700 -0.025 0.000 0.746 88 E HN 0.593 nan 8.360 nan 0.000 0.452 89 A N 0.521 123.318 122.820 -0.039 0.000 2.414 89 A HA 0.669 4.992 4.320 0.005 0.000 0.306 89 A C -0.729 176.815 177.584 -0.066 0.000 1.054 89 A CA -0.592 51.417 52.037 -0.046 0.000 0.724 89 A CB 1.305 20.268 19.000 -0.060 0.000 1.267 89 A HN 0.046 nan 8.150 nan 0.000 0.418 90 I N 1.453 121.987 120.570 -0.060 0.000 2.436 90 I HA 0.358 4.531 4.170 0.005 0.000 0.289 90 I C -0.420 175.604 176.117 -0.155 0.000 1.010 90 I CA -0.253 60.974 61.300 -0.122 0.000 1.098 90 I CB 2.086 40.042 38.000 -0.074 0.000 1.266 90 I HN 0.705 nan 8.210 nan 0.000 0.434 91 E N 5.437 125.460 120.200 -0.296 0.000 2.183 91 E HA 0.478 4.831 4.350 0.005 0.000 0.271 91 E C -1.714 174.624 176.600 -0.436 0.000 0.919 91 E CA -0.767 55.479 56.400 -0.255 0.000 0.781 91 E CB 2.348 31.892 29.700 -0.259 0.000 1.140 91 E HN 0.368 nan 8.360 nan 0.000 0.402 92 Y N 1.342 121.587 120.300 -0.090 0.000 2.341 92 Y HA 0.257 4.809 4.550 0.004 0.000 0.338 92 Y C -0.261 175.584 175.900 -0.091 0.000 0.965 92 Y CA -1.057 56.997 58.100 -0.077 0.000 1.108 92 Y CB 1.233 39.659 38.460 -0.058 0.000 1.180 92 Y HN 0.406 nan 8.280 nan 0.000 0.458 93 L N 3.456 124.679 121.223 -0.000 0.000 2.360 93 L HA 0.216 4.559 4.340 0.005 0.000 0.276 93 L C 0.892 177.724 176.870 -0.064 0.000 1.121 93 L CA 0.665 55.454 54.840 -0.085 0.000 0.845 93 L CB 0.841 42.804 42.059 -0.160 0.000 1.143 93 L HN 0.854 nan 8.230 nan 0.000 0.452 94 E N 2.197 122.344 120.200 -0.088 0.000 2.175 94 E HA 0.072 4.424 4.350 0.005 0.000 0.195 94 E C -0.289 176.245 176.600 -0.110 0.000 0.934 94 E CA 0.228 56.589 56.400 -0.066 0.000 0.870 94 E CB 0.481 30.162 29.700 -0.031 0.000 0.838 94 E HN 0.828 nan 8.360 nan 0.000 0.474 95 D N -2.458 117.830 120.400 -0.187 0.000 2.738 95 D HA 0.180 4.823 4.640 0.005 0.000 0.308 95 D C -1.896 174.196 176.300 -0.346 0.000 1.311 95 D CA -0.549 53.334 54.000 -0.195 0.000 0.799 95 D CB 0.523 41.290 40.800 -0.055 0.000 1.332 95 D HN -0.073 nan 8.370 nan 0.000 0.441 96 Y N 0.115 120.429 120.300 0.023 0.000 2.409 96 Y HA 0.605 5.160 4.550 0.009 0.000 0.339 96 Y C -0.011 175.894 175.900 0.009 0.000 1.033 96 Y CA -0.724 57.388 58.100 0.020 0.000 1.094 96 Y CB 1.523 39.991 38.460 0.014 0.000 1.210 96 Y HN 0.142 nan 8.280 nan 0.000 0.456 97 I N 2.880 123.552 120.570 0.171 0.000 2.498 97 I HA 0.250 4.423 4.170 0.005 0.000 0.290 97 I C -0.456 175.678 176.117 0.028 0.000 1.032 97 I CA -1.324 60.014 61.300 0.063 0.000 1.073 97 I CB 1.837 39.848 38.000 0.019 0.000 1.251 97 I HN 0.545 nan 8.210 nan 0.000 0.426 98 E N 5.838 126.025 120.200 -0.021 0.000 2.223 98 E HA 0.375 4.728 4.350 0.005 0.000 0.282 98 E C -0.476 176.041 176.600 -0.138 0.000 1.046 98 E CA -0.331 56.037 56.400 -0.053 0.000 0.857 98 E CB 1.624 31.298 29.700 -0.043 0.000 1.055 98 E HN 0.251 nan 8.360 nan 0.000 0.409 99 I N 4.712 125.199 120.570 -0.138 0.000 2.465 99 I HA 0.280 4.452 4.170 0.005 0.000 0.291 99 I C -2.294 173.760 176.117 -0.106 0.000 1.014 99 I CA -2.914 58.243 61.300 -0.238 0.000 1.093 99 I CB 1.438 39.307 38.000 -0.217 0.000 1.267 99 I HN 0.046 nan 8.210 nan 0.000 0.431 100 P HA 0.130 nan 4.420 nan 0.000 0.268 100 P C 0.567 177.951 177.300 0.140 0.000 1.205 100 P CA 0.006 63.160 63.100 0.091 0.000 0.771 100 P CB 0.817 32.647 31.700 0.215 0.000 0.858 101 E N 0.871 121.115 120.200 0.074 0.000 2.265 101 E HA -0.156 4.196 4.350 0.005 0.000 0.196 101 E C 1.724 178.356 176.600 0.052 0.000 0.996 101 E CA 1.296 57.726 56.400 0.050 0.000 0.832 101 E CB -0.129 29.592 29.700 0.034 0.000 0.756 101 E HN 0.534 nan 8.360 nan 0.000 0.491 102 S N 0.121 115.852 115.700 0.051 0.000 2.419 102 S HA -0.147 4.326 4.470 0.005 0.000 0.233 102 S C 1.586 176.088 174.600 -0.164 0.000 1.016 102 S CA 0.785 58.940 58.200 -0.075 0.000 0.974 102 S CB -0.402 62.702 63.200 -0.161 0.000 0.786 102 S HN 0.214 nan 8.310 nan 0.000 0.492 103 F N 1.504 121.452 119.950 -0.004 0.000 2.743 103 F HA 0.443 4.978 4.527 0.014 0.000 0.297 103 F C 0.870 176.642 175.800 -0.047 0.000 1.131 103 F CA -0.160 57.852 58.000 0.021 0.000 1.426 103 F CB -0.035 39.039 39.000 0.123 0.000 1.116 103 F HN 0.087 nan 8.300 nan 0.000 0.583 104 L N -0.306 120.944 121.223 0.046 0.000 2.343 104 L HA 0.359 4.701 4.340 0.005 0.000 0.275 104 L C 0.226 177.145 176.870 0.082 0.000 1.056 104 L CA -0.677 54.080 54.840 -0.139 0.000 0.804 104 L CB 1.356 43.267 42.059 -0.248 0.000 1.203 104 L HN -0.245 nan 8.230 nan 0.000 0.440 105 S N 0.899 116.783 115.700 0.306 0.000 2.475 105 S HA 0.226 4.698 4.470 0.005 0.000 0.281 105 S C -0.007 174.826 174.600 0.387 0.000 1.198 105 S CA -0.601 57.755 58.200 0.261 0.000 1.063 105 S CB 1.181 64.400 63.200 0.032 0.000 0.972 105 S HN 0.595 nan 8.310 nan 0.000 0.486 106 S N 2.277 118.140 115.700 0.272 0.000 2.552 106 S HA 0.379 4.852 4.470 0.005 0.000 0.289 106 S C 1.495 176.262 174.600 0.278 0.000 1.304 106 S CA 0.533 58.873 58.200 0.232 0.000 1.063 106 S CB 0.363 63.646 63.200 0.139 0.000 0.848 106 S HN 1.221 nan 8.310 nan 0.000 0.499 107 G N 1.496 110.407 108.800 0.185 0.000 2.179 107 G HA2 -0.250 3.712 3.960 0.005 0.000 0.260 107 G HA3 -0.250 3.712 3.960 0.005 0.000 0.260 107 G C -0.248 174.633 174.900 -0.033 0.000 0.977 107 G CA 0.113 45.244 45.100 0.052 0.000 0.641 107 G HN 0.645 nan 8.290 nan 0.000 0.533 108 Y N -0.074 120.274 120.300 0.080 0.000 2.562 108 Y HA 0.665 5.218 4.550 0.005 0.000 0.343 108 Y C 0.231 176.117 175.900 -0.023 0.000 1.025 108 Y CA -0.927 57.158 58.100 -0.026 0.000 1.082 108 Y CB 1.586 39.924 38.460 -0.203 0.000 1.264 108 Y HN 0.070 nan 8.280 nan 0.000 0.478 109 D N -0.382 120.080 120.400 0.102 0.000 2.326 109 D HA 0.412 5.054 4.640 0.005 0.000 0.251 109 D C -1.326 174.911 176.300 -0.105 0.000 1.023 109 D CA -0.263 53.816 54.000 0.131 0.000 0.966 109 D CB 0.808 41.705 40.800 0.162 0.000 1.156 109 D HN 0.547 nan 8.370 nan 0.000 0.494 110 H N -0.730 118.452 119.070 0.187 0.000 2.980 110 H HA 0.591 5.149 4.556 0.004 0.000 0.367 110 H C -0.916 174.561 175.328 0.249 0.000 1.206 110 H CA -0.790 55.342 56.048 0.139 0.000 1.126 110 H CB 1.233 31.034 29.762 0.065 0.000 1.838 110 H HN 0.333 nan 8.280 nan 0.000 0.552 111 F N -0.933 119.114 119.950 0.161 0.000 2.664 111 F HA 0.761 5.287 4.527 -0.001 0.000 0.317 111 F C -2.089 173.763 175.800 0.086 0.000 1.108 111 F CA -1.256 56.806 58.000 0.104 0.000 0.957 111 F CB 1.174 40.205 39.000 0.051 0.000 1.365 111 F HN 0.293 nan 8.300 nan 0.000 0.475 112 L N 2.328 123.664 121.223 0.188 0.000 2.334 112 L HA 0.701 5.044 4.340 0.005 0.000 0.273 112 L C -0.948 176.013 176.870 0.152 0.000 1.013 112 L CA -0.798 54.083 54.840 0.068 0.000 0.816 112 L CB 2.023 44.145 42.059 0.105 0.000 1.278 112 L HN 0.612 nan 8.230 nan 0.000 0.431 113 L N 2.123 123.378 121.223 0.054 0.000 2.401 113 L HA 0.495 4.837 4.340 0.005 0.000 0.266 113 L C -0.484 176.408 176.870 0.036 0.000 0.991 113 L CA -0.758 54.136 54.840 0.090 0.000 0.818 113 L CB 2.388 44.506 42.059 0.099 0.000 1.321 113 L HN 0.489 nan 8.230 nan 0.000 0.413 114 K N 1.589 122.013 120.400 0.041 0.000 2.297 114 K HA 0.394 4.717 4.320 0.005 0.000 0.286 114 K C -0.801 175.807 176.600 0.013 0.000 1.053 114 K CA -0.514 55.786 56.287 0.022 0.000 0.940 114 K CB 1.218 33.732 32.500 0.023 0.000 1.019 114 K HN 0.323 nan 8.250 nan 0.000 0.475 115 V N 5.020 124.935 119.914 0.000 0.000 2.555 115 V HA 0.089 4.212 4.120 0.005 0.000 0.286 115 V C -0.153 175.942 176.094 0.001 0.000 1.044 115 V CA 0.015 62.312 62.300 -0.005 0.000 1.026 115 V CB 0.855 32.668 31.823 -0.017 0.000 0.981 115 V HN 0.720 nan 8.190 nan 0.000 0.480 116 K N 3.851 124.253 120.400 0.003 0.000 2.425 116 K HA 0.668 4.991 4.320 0.005 0.000 0.259 116 K C 0.376 176.978 176.600 0.003 0.000 0.978 116 K CA 0.189 56.478 56.287 0.005 0.000 0.883 116 K CB 1.648 34.152 32.500 0.007 0.000 1.110 116 K HN 1.075 nan 8.250 nan 0.000 0.436 117 G N 1.753 110.554 108.800 0.002 0.000 2.627 117 G HA2 -0.196 3.767 3.960 0.005 0.000 0.214 117 G HA3 -0.196 3.767 3.960 0.005 0.000 0.214 117 G C -0.235 174.664 174.900 -0.002 0.000 1.331 117 G CA -0.709 44.392 45.100 0.001 0.000 0.891 117 G HN 0.534 nan 8.290 nan 0.000 0.539 118 E N 0.189 120.388 120.200 -0.003 0.000 2.501 118 E HA 0.137 4.490 4.350 0.005 0.000 0.200 118 E C 2.315 178.907 176.600 -0.012 0.000 1.016 118 E CA 0.850 57.245 56.400 -0.007 0.000 0.921 118 E CB 0.457 30.154 29.700 -0.006 0.000 1.034 118 E HN 0.735 nan 8.360 nan 0.000 0.468 119 S N 0.119 115.813 115.700 -0.009 0.000 2.469 119 S HA -0.058 4.415 4.470 0.005 0.000 0.238 119 S C 1.483 176.072 174.600 -0.018 0.000 0.998 119 S CA 0.708 58.903 58.200 -0.009 0.000 0.957 119 S CB -0.004 63.196 63.200 -0.000 0.000 0.764 119 S HN 0.056 nan 8.310 nan 0.000 0.514 120 M N 0.190 119.774 119.600 -0.027 0.000 2.589 120 M HA 0.446 4.929 4.480 0.005 0.000 0.344 120 M C 0.914 177.175 176.300 -0.066 0.000 1.168 120 M CA -0.378 54.897 55.300 -0.041 0.000 0.956 120 M CB -0.181 32.397 32.600 -0.037 0.000 1.370 120 M HN 0.294 nan 8.290 nan 0.000 0.518 121 I N 1.638 122.171 120.570 -0.063 0.000 2.361 121 I HA -0.201 3.972 4.170 0.005 0.000 0.251 121 I C 1.801 177.808 176.117 -0.182 0.000 1.133 121 I CA 1.934 63.187 61.300 -0.079 0.000 1.413 121 I CB 0.109 38.084 38.000 -0.042 0.000 1.073 121 I HN 0.340 nan 8.210 nan 0.000 0.424 122 E N -0.105 119.982 120.200 -0.187 0.000 2.427 122 E HA -0.109 4.244 4.350 0.005 0.000 0.196 122 E C 1.043 177.382 176.600 -0.434 0.000 1.028 122 E CA 0.379 56.606 56.400 -0.289 0.000 0.864 122 E CB 0.002 29.614 29.700 -0.145 0.000 0.813 122 E HN 0.465 nan 8.360 nan 0.000 0.514 123 E N 0.245 120.267 120.200 -0.296 0.000 2.444 123 E HA 0.001 4.354 4.350 0.005 0.000 0.191 123 E C -0.501 176.011 176.600 -0.147 0.000 1.041 123 E CA -0.095 56.182 56.400 -0.205 0.000 0.883 123 E CB 0.117 29.773 29.700 -0.072 0.000 1.024 123 E HN 0.288 nan 8.360 nan 0.000 0.470 124 H N -0.927 118.138 119.070 -0.008 0.000 2.839 124 H HA -0.173 4.385 4.556 0.003 0.000 0.298 124 H C -0.087 175.229 175.328 -0.020 0.000 1.224 124 H CA 0.655 56.697 56.048 -0.010 0.000 1.144 124 H CB -2.292 27.466 29.762 -0.006 0.000 1.372 124 H HN 0.223 nan 8.280 nan 0.000 0.408 125 I N 1.082 121.659 120.570 0.013 0.000 2.382 125 I HA 0.244 4.417 4.170 0.005 0.000 0.286 125 I C 0.518 176.629 176.117 -0.009 0.000 1.002 125 I CA -0.294 61.001 61.300 -0.008 0.000 1.135 125 I CB 1.724 39.701 38.000 -0.037 0.000 1.288 125 I HN 0.098 nan 8.210 nan 0.000 0.448 126 C N 3.469 122.769 119.300 -0.000 0.000 2.454 126 C HA 0.286 4.749 4.460 0.005 0.000 0.336 126 C C 0.309 175.299 174.990 -0.001 0.000 1.189 126 C CA -0.689 58.332 59.018 0.005 0.000 1.877 126 C CB 1.275 29.026 27.740 0.017 0.000 2.348 126 C HN 0.718 nan 8.230 nan 0.000 0.508 127 D N 0.299 120.699 120.400 0.001 0.000 2.583 127 D HA 0.355 4.998 4.640 0.005 0.000 0.232 127 D C 1.254 177.557 176.300 0.004 0.000 1.128 127 D CA 2.384 56.385 54.000 0.002 0.000 0.859 127 D CB 0.156 40.958 40.800 0.003 0.000 1.169 127 D HN 1.031 nan 8.370 nan 0.000 0.481 128 G N 2.972 111.775 108.800 0.004 0.000 2.217 128 G HA2 -0.264 3.699 3.960 0.005 0.000 0.246 128 G HA3 -0.264 3.699 3.960 0.005 0.000 0.246 128 G C 0.178 175.083 174.900 0.010 0.000 0.990 128 G CA 0.144 45.249 45.100 0.008 0.000 0.627 128 G HN 0.645 nan 8.290 nan 0.000 0.522 129 D N 0.457 120.859 120.400 0.003 0.000 2.378 129 D HA 0.463 5.105 4.640 0.005 0.000 0.238 129 D C 1.105 177.402 176.300 -0.004 0.000 1.180 129 D CA 0.103 54.102 54.000 -0.001 0.000 0.895 129 D CB 0.574 41.359 40.800 -0.025 0.000 1.192 129 D HN 0.329 nan 8.370 nan 0.000 0.438 130 L N 1.003 122.230 121.223 0.007 0.000 2.289 130 L HA 0.348 4.691 4.340 0.005 0.000 0.285 130 L C -0.032 176.768 176.870 -0.116 0.000 1.049 130 L CA -1.053 53.788 54.840 0.001 0.000 0.804 130 L CB 1.276 43.395 42.059 0.101 0.000 1.195 130 L HN 0.128 nan 8.230 nan 0.000 0.428 131 V N 1.658 121.494 119.914 -0.131 0.000 2.472 131 V HA 0.446 4.569 4.120 0.005 0.000 0.290 131 V C -0.353 175.600 176.094 -0.234 0.000 1.037 131 V CA -0.906 61.255 62.300 -0.231 0.000 0.908 131 V CB 1.740 33.451 31.823 -0.187 0.000 0.985 131 V HN 0.559 nan 8.190 nan 0.000 0.454 132 L N 5.995 127.033 121.223 -0.308 0.000 2.278 132 L HA 0.602 4.945 4.340 0.005 0.000 0.287 132 L C -0.216 176.507 176.870 -0.246 0.000 1.072 132 L CA 0.307 55.035 54.840 -0.186 0.000 0.819 132 L CB 1.117 43.128 42.059 -0.079 0.000 1.176 132 L HN 0.640 nan 8.230 nan 0.000 0.435 133 V N 6.075 125.746 119.914 -0.405 0.000 2.384 133 V HA 0.465 4.588 4.120 0.005 0.000 0.287 133 V C 0.247 176.111 176.094 -0.383 0.000 1.020 133 V CA -0.754 61.219 62.300 -0.545 0.000 0.850 133 V CB 1.297 32.451 31.823 -1.114 0.000 0.987 133 V HN 0.744 nan 8.190 nan 0.000 0.436 134 R N 4.678 125.012 120.500 -0.277 0.000 2.267 134 R HA 0.334 4.677 4.340 0.005 0.000 0.319 134 R C 0.043 176.167 176.300 -0.293 0.000 1.067 134 R CA -0.546 55.334 56.100 -0.368 0.000 0.936 134 R CB 0.469 30.488 30.300 -0.468 0.000 1.006 134 R HN 0.646 nan 8.270 nan 0.000 0.452 135 R N 4.271 124.680 120.500 -0.151 0.000 2.421 135 R HA 0.010 4.352 4.340 0.005 0.000 0.305 135 R C -0.445 175.810 176.300 -0.075 0.000 1.039 135 R CA 0.377 56.479 56.100 0.005 0.000 1.003 135 R CB 0.677 31.045 30.300 0.112 0.000 0.959 135 R HN 0.724 nan 8.270 nan 0.000 0.427 136 Q N 0.646 120.310 119.800 -0.227 0.000 2.527 136 Q HA 0.143 4.486 4.340 0.005 0.000 0.280 136 Q C -1.267 174.487 176.000 -0.410 0.000 0.977 136 Q CA -0.933 54.549 55.803 -0.536 0.000 0.837 136 Q CB 1.426 29.384 28.738 -1.299 0.000 1.454 136 Q HN 0.507 nan 8.270 nan 0.000 0.387 137 D N 0.243 120.537 120.400 -0.178 0.000 2.501 137 D HA 0.204 4.847 4.640 0.005 0.000 0.226 137 D C -0.521 175.850 176.300 0.118 0.000 1.198 137 D CA -0.139 53.868 54.000 0.011 0.000 0.830 137 D CB -0.175 40.694 40.800 0.115 0.000 1.014 137 D HN 0.568 nan 8.370 nan 0.000 0.496 138 W N 0.054 121.297 121.300 -0.095 0.000 2.975 138 W HA 0.838 5.503 4.660 0.008 0.000 0.342 138 W C -1.550 174.795 176.519 -0.289 0.000 1.168 138 W CA -1.405 55.846 57.345 -0.158 0.000 1.141 138 W CB 1.248 30.655 29.460 -0.087 0.000 1.445 138 W HN 0.017 nan 8.180 nan 0.000 0.560 139 A N 1.102 123.707 122.820 -0.358 0.000 2.594 139 A HA 0.726 5.049 4.320 0.005 0.000 0.291 139 A C -1.303 176.093 177.584 -0.313 0.000 1.105 139 A CA -1.131 50.529 52.037 -0.627 0.000 0.694 139 A CB 1.825 20.044 19.000 -1.301 0.000 1.291 139 A HN 0.739 nan 8.150 nan 0.000 0.410 140 Q N 0.816 120.539 119.800 -0.129 0.000 2.301 140 Q HA 0.361 4.704 4.340 0.005 0.000 0.267 140 Q C -0.981 175.117 176.000 0.164 0.000 1.035 140 Q CA -1.334 54.525 55.803 0.093 0.000 0.856 140 Q CB 1.248 30.035 28.738 0.083 0.000 1.337 140 Q HN 0.678 nan 8.270 nan 0.000 0.450 141 N N 0.708 119.525 118.700 0.195 0.000 2.357 141 N HA 0.042 4.784 4.740 0.005 0.000 0.257 141 N C 0.936 176.383 175.510 -0.104 0.000 1.250 141 N CA 1.641 54.718 53.050 0.045 0.000 0.862 141 N CB 0.520 39.100 38.487 0.155 0.000 1.066 141 N HN 0.971 nan 8.380 nan 0.000 0.468 142 G N 1.438 109.940 108.800 -0.497 0.000 2.199 142 G HA2 -0.257 3.706 3.960 0.005 0.000 0.254 142 G HA3 -0.257 3.706 3.960 0.005 0.000 0.254 142 G C -0.217 174.590 174.900 -0.156 0.000 0.982 142 G CA -0.046 44.885 45.100 -0.282 0.000 0.632 142 G HN 0.592 nan 8.290 nan 0.000 0.529 143 D N 0.527 120.850 120.400 -0.129 0.000 2.414 143 D HA 0.379 5.022 4.640 0.005 0.000 0.242 143 D C 1.131 177.374 176.300 -0.097 0.000 1.129 143 D CA 0.127 54.064 54.000 -0.105 0.000 0.885 143 D CB 0.655 41.369 40.800 -0.143 0.000 1.198 143 D HN 0.373 nan 8.370 nan 0.000 0.437 144 I N 2.061 122.578 120.570 -0.088 0.000 2.352 144 I HA 0.126 4.299 4.170 0.005 0.000 0.290 144 I C 0.399 176.455 176.117 -0.102 0.000 1.036 144 I CA -0.548 60.707 61.300 -0.075 0.000 1.336 144 I CB 0.689 38.647 38.000 -0.071 0.000 1.407 144 I HN 0.050 nan 8.210 nan 0.000 0.497 145 V N 3.164 123.034 119.914 -0.073 0.000 2.960 145 V HA 0.891 5.014 4.120 0.005 0.000 0.315 145 V C -0.073 175.986 176.094 -0.059 0.000 1.087 145 V CA -0.872 61.369 62.300 -0.098 0.000 0.982 145 V CB 1.754 33.515 31.823 -0.103 0.000 1.039 145 V HN 0.742 nan 8.190 nan 0.000 0.437 146 A N 2.352 125.134 122.820 -0.063 0.000 2.260 146 A HA 0.946 5.269 4.320 0.005 0.000 0.308 146 A C 0.194 177.782 177.584 0.008 0.000 1.254 146 A CA 0.094 52.130 52.037 -0.003 0.000 0.874 146 A CB 0.279 19.309 19.000 0.050 0.000 1.153 146 A HN 2.211 nan 8.150 nan 0.000 0.527 147 A N 2.919 125.747 122.820 0.013 0.000 2.413 147 A HA 0.796 5.119 4.320 0.005 0.000 0.307 147 A C -0.554 177.020 177.584 -0.017 0.000 1.087 147 A CA -0.518 51.520 52.037 0.001 0.000 0.750 147 A CB 1.308 20.323 19.000 0.024 0.000 1.296 147 A HN 1.101 nan 8.150 nan 0.000 0.423 148 M N 2.692 122.267 119.600 -0.041 0.000 2.181 148 M HA 0.650 5.133 4.480 0.005 0.000 0.323 148 M C -1.967 174.253 176.300 -0.135 0.000 1.004 148 M CA -0.447 54.813 55.300 -0.067 0.000 0.941 148 M CB 1.199 33.770 32.600 -0.048 0.000 1.579 148 M HN 0.448 nan 8.290 nan 0.000 0.427 149 V N 4.027 123.820 119.914 -0.201 0.000 2.808 149 V HA 0.360 4.483 4.120 0.005 0.000 0.308 149 V C -0.528 175.417 176.094 -0.249 0.000 1.099 149 V CA -0.677 61.400 62.300 -0.372 0.000 0.920 149 V CB 1.937 33.218 31.823 -0.902 0.000 1.014 149 V HN 0.972 nan 8.190 nan 0.000 0.425 150 D N 3.265 123.554 120.400 -0.186 0.000 2.751 150 D HA -0.196 4.446 4.640 0.005 0.000 0.233 150 D C 1.343 177.621 176.300 -0.038 0.000 1.149 150 D CA 1.999 55.959 54.000 -0.068 0.000 0.682 150 D CB -1.078 39.719 40.800 -0.005 0.000 1.068 150 D HN 1.644 nan 8.370 nan 0.000 0.429 151 G N -0.093 108.678 108.800 -0.048 0.000 2.179 151 G HA2 -0.355 3.608 3.960 0.005 0.000 0.260 151 G HA3 -0.355 3.608 3.960 0.005 0.000 0.260 151 G C 0.104 174.993 174.900 -0.019 0.000 0.977 151 G CA 0.698 45.783 45.100 -0.025 0.000 0.641 151 G HN 0.651 nan 8.290 nan 0.000 0.533 152 E N -0.033 120.151 120.200 -0.028 0.000 2.212 152 E HA 0.588 4.941 4.350 0.005 0.000 0.268 152 E C -0.382 176.207 176.600 -0.017 0.000 0.902 152 E CA -0.835 55.559 56.400 -0.011 0.000 0.779 152 E CB 1.972 31.674 29.700 0.004 0.000 1.172 152 E HN 0.105 nan 8.360 nan 0.000 0.409 153 V N 3.703 123.618 119.914 0.001 0.000 2.439 153 V HA 0.388 4.511 4.120 0.005 0.000 0.282 153 V C 0.180 176.285 176.094 0.018 0.000 1.039 153 V CA -0.242 62.064 62.300 0.009 0.000 0.913 153 V CB 1.185 33.023 31.823 0.025 0.000 0.983 153 V HN 0.872 nan 8.190 nan 0.000 0.460 154 T N 2.912 117.477 114.554 0.019 0.000 2.906 154 T HA 0.763 5.116 4.350 0.005 0.000 0.295 154 T C -0.900 173.814 174.700 0.023 0.000 1.075 154 T CA -0.845 61.271 62.100 0.027 0.000 1.005 154 T CB 1.581 70.473 68.868 0.041 0.000 1.136 154 T HN 0.297 nan 8.240 nan 0.000 0.498 155 L N 1.519 122.751 121.223 0.015 0.000 2.295 155 L HA 0.834 5.177 4.340 0.005 0.000 0.285 155 L C 0.178 177.054 176.870 0.010 0.000 1.035 155 L CA -0.810 54.031 54.840 0.002 0.000 0.806 155 L CB 1.285 43.335 42.059 -0.015 0.000 1.214 155 L HN 1.131 nan 8.230 nan 0.000 0.426 156 A N 2.994 125.823 122.820 0.014 0.000 2.601 156 A HA 0.552 4.874 4.320 0.005 0.000 0.291 156 A C -1.433 176.168 177.584 0.029 0.000 1.075 156 A CA -0.897 51.157 52.037 0.029 0.000 0.671 156 A CB 1.383 20.413 19.000 0.050 0.000 1.277 156 A HN 0.622 nan 8.150 nan 0.000 0.417 157 K N 0.422 120.847 120.400 0.042 0.000 2.322 157 K HA 0.398 4.720 4.320 0.005 0.000 0.283 157 K C -1.007 175.581 176.600 -0.020 0.000 1.042 157 K CA 0.171 56.465 56.287 0.012 0.000 0.958 157 K CB 0.847 33.408 32.500 0.101 0.000 0.984 157 K HN 0.514 nan 8.250 nan 0.000 0.473 158 F N 3.645 123.388 119.950 -0.345 0.000 2.408 158 F HA 0.338 4.867 4.527 0.004 0.000 0.344 158 F C -1.130 174.273 175.800 -0.662 0.000 1.112 158 F CA -0.455 57.364 58.000 -0.302 0.000 1.096 158 F CB 0.577 39.459 39.000 -0.197 0.000 1.129 158 F HN 0.388 nan 8.300 nan 0.000 0.486 159 Y N 4.050 123.958 120.300 -0.653 0.000 2.442 159 Y HA 0.393 4.946 4.550 0.004 0.000 0.344 159 Y C -0.648 174.799 175.900 -0.754 0.000 0.976 159 Y CA -0.921 56.884 58.100 -0.491 0.000 1.040 159 Y CB 1.920 40.258 38.460 -0.205 0.000 1.228 159 Y HN 0.558 nan 8.280 nan 0.000 0.451 160 Q N 2.929 122.543 119.800 -0.309 0.000 2.337 160 Q HA 0.610 4.953 4.340 0.005 0.000 0.270 160 Q C -1.332 174.688 176.000 0.034 0.000 1.043 160 Q CA -0.980 54.736 55.803 -0.145 0.000 0.794 160 Q CB 1.340 30.079 28.738 0.001 0.000 1.281 160 Q HN 0.767 nan 8.270 nan 0.000 0.446 161 R N 2.905 123.434 120.500 0.047 0.000 2.415 161 R HA 0.386 4.729 4.340 0.005 0.000 0.292 161 R C 0.302 176.638 176.300 0.060 0.000 1.295 161 R CA 0.326 56.463 56.100 0.062 0.000 1.137 161 R CB 1.256 31.592 30.300 0.060 0.000 1.135 161 R HN 1.029 nan 8.270 nan 0.000 0.560 162 G N 2.658 111.497 108.800 0.065 0.000 2.602 162 G HA2 -0.478 3.485 3.960 0.005 0.000 0.310 162 G HA3 -0.478 3.485 3.960 0.005 0.000 0.310 162 G C 0.621 175.563 174.900 0.069 0.000 1.183 162 G CA 0.802 45.939 45.100 0.062 0.000 0.979 162 G HN 0.701 nan 8.290 nan 0.000 0.545 163 D N 0.599 121.035 120.400 0.060 0.000 2.363 163 D HA 0.229 4.872 4.640 0.005 0.000 0.220 163 D C 1.037 177.388 176.300 0.085 0.000 0.994 163 D CA 1.581 55.621 54.000 0.067 0.000 0.890 163 D CB -0.188 40.643 40.800 0.052 0.000 0.906 163 D HN 0.534 nan 8.370 nan 0.000 0.530 164 T N 0.127 114.733 114.554 0.087 0.000 2.848 164 T HA 0.485 4.838 4.350 0.005 0.000 0.285 164 T C -0.639 174.122 174.700 0.101 0.000 0.995 164 T CA -0.703 61.467 62.100 0.116 0.000 0.970 164 T CB 2.483 71.424 68.868 0.121 0.000 0.976 164 T HN -0.187 nan 8.240 nan 0.000 0.441 165 V N 3.007 122.986 119.914 0.108 0.000 2.483 165 V HA 0.440 4.563 4.120 0.005 0.000 0.295 165 V C 0.195 176.268 176.094 -0.034 0.000 1.035 165 V CA -0.738 61.544 62.300 -0.029 0.000 0.896 165 V CB 1.668 33.501 31.823 0.015 0.000 0.986 165 V HN 0.855 nan 8.190 nan 0.000 0.447 166 E N 4.538 124.615 120.200 -0.205 0.000 2.151 166 E HA 0.482 4.835 4.350 0.005 0.000 0.275 166 E C -1.401 175.056 176.600 -0.239 0.000 0.936 166 E CA -0.619 55.518 56.400 -0.439 0.000 0.777 166 E CB 1.299 30.700 29.700 -0.498 0.000 1.108 166 E HN 0.595 nan 8.360 nan 0.000 0.401 167 L N 5.545 126.657 121.223 -0.185 0.000 2.283 167 L HA 0.433 4.776 4.340 0.005 0.000 0.281 167 L C 0.202 177.025 176.870 -0.079 0.000 1.033 167 L CA -0.474 54.356 54.840 -0.017 0.000 0.848 167 L CB 0.999 43.142 42.059 0.139 0.000 1.226 167 L HN 0.393 nan 8.230 nan 0.000 0.429 168 R N 6.124 126.620 120.500 -0.005 0.000 2.229 168 R HA 0.416 4.758 4.340 0.005 0.000 0.332 168 R C -2.448 173.865 176.300 0.022 0.000 0.989 168 R CA -1.566 54.527 56.100 -0.012 0.000 0.842 168 R CB 1.374 31.716 30.300 0.071 0.000 1.119 168 R HN 0.224 nan 8.270 nan 0.000 0.456 169 P HA 0.047 nan 4.420 nan 0.000 0.271 169 P C -0.898 176.402 177.300 0.000 0.000 1.218 169 P CA -0.153 62.947 63.100 0.001 0.000 0.780 169 P CB 1.201 32.898 31.700 -0.005 0.000 0.901 170 A N 2.929 125.744 122.820 -0.008 0.000 3.091 170 A HA 0.237 4.559 4.320 0.005 0.000 0.264 170 A C 0.277 177.837 177.584 -0.039 0.000 1.673 170 A CA 0.035 52.057 52.037 -0.025 0.000 1.362 170 A CB -1.345 17.629 19.000 -0.042 0.000 1.137 170 A HN 0.562 nan 8.150 nan 0.000 0.617 171 N N 0.515 119.199 118.700 -0.027 0.000 2.905 171 N HA 0.089 4.832 4.740 0.005 0.000 0.255 171 N C 0.535 176.034 175.510 -0.018 0.000 1.199 171 N CA -0.440 52.595 53.050 -0.026 0.000 0.911 171 N CB 0.762 39.237 38.487 -0.020 0.000 1.550 171 N HN 0.414 nan 8.380 nan 0.000 0.599 172 R N 1.288 121.777 120.500 -0.018 0.000 2.117 172 R HA -0.110 4.233 4.340 0.005 0.000 0.243 172 R C 0.571 176.865 176.300 -0.009 0.000 1.143 172 R CA 1.474 57.566 56.100 -0.013 0.000 0.968 172 R CB 0.215 30.508 30.300 -0.011 0.000 0.863 172 R HN 0.618 nan 8.270 nan 0.000 0.444 173 E N -0.243 119.953 120.200 -0.008 0.000 2.502 173 E HA 0.033 4.386 4.350 0.005 0.000 0.194 173 E C 0.242 176.841 176.600 -0.002 0.000 1.062 173 E CA 0.280 56.677 56.400 -0.004 0.000 0.867 173 E CB 0.262 29.960 29.700 -0.004 0.000 0.888 173 E HN 0.283 nan 8.360 nan 0.000 0.510 174 M N 0.309 119.906 119.600 -0.004 0.000 2.528 174 M HA 0.239 4.722 4.480 0.005 0.000 0.321 174 M C -0.253 176.045 176.300 -0.003 0.000 1.153 174 M CA -0.514 54.785 55.300 -0.002 0.000 0.951 174 M CB 2.333 34.932 32.600 -0.002 0.000 1.705 174 M HN -0.249 nan 8.290 nan 0.000 0.451 175 S N 1.221 116.921 115.700 0.000 0.000 2.545 175 S HA 0.249 4.721 4.470 0.005 0.000 0.275 175 S C -0.045 174.540 174.600 -0.025 0.000 1.299 175 S CA -0.538 57.662 58.200 0.001 0.000 1.048 175 S CB 0.827 64.033 63.200 0.011 0.000 0.938 175 S HN 0.658 nan 8.310 nan 0.000 0.496 176 S N 3.657 119.331 115.700 -0.042 0.000 2.568 176 S HA 0.216 4.688 4.470 0.005 0.000 0.282 176 S C -0.005 174.464 174.600 -0.220 0.000 1.338 176 S CA -0.068 58.026 58.200 -0.176 0.000 1.045 176 S CB 0.066 63.100 63.200 -0.277 0.000 0.873 176 S HN 0.490 nan 8.310 nan 0.000 0.516 177 M N 3.242 122.623 119.600 -0.365 0.000 2.383 177 M HA 0.494 4.977 4.480 0.005 0.000 0.325 177 M C -1.211 174.627 176.300 -0.771 0.000 1.092 177 M CA -0.274 54.771 55.300 -0.425 0.000 0.961 177 M CB 0.893 33.352 32.600 -0.236 0.000 1.672 177 M HN 0.434 nan 8.290 nan 0.000 0.438 178 F N 2.858 122.409 119.950 -0.665 0.000 2.495 178 F HA 0.715 5.246 4.527 0.006 0.000 0.327 178 F C -0.718 174.636 175.800 -0.742 0.000 1.103 178 F CA -0.393 57.312 58.000 -0.492 0.000 0.949 178 F CB 1.581 40.429 39.000 -0.254 0.000 1.142 178 F HN 0.357 nan 8.300 nan 0.000 0.457 179 F N 0.487 120.527 119.950 0.151 0.000 2.599 179 F HA 0.532 5.061 4.527 0.004 0.000 0.311 179 F C -0.009 175.845 175.800 0.090 0.000 1.076 179 F CA -1.426 56.633 58.000 0.098 0.000 0.937 179 F CB 1.516 40.554 39.000 0.063 0.000 1.282 179 F HN 0.213 nan 8.300 nan 0.000 0.460 180 R N 0.904 121.568 120.500 0.274 0.000 2.538 180 R HA 0.211 4.554 4.340 0.005 0.000 0.282 180 R C 1.015 177.425 176.300 0.183 0.000 1.009 180 R CA 0.459 56.666 56.100 0.179 0.000 1.063 180 R CB 0.475 30.856 30.300 0.135 0.000 0.945 180 R HN 0.921 nan 8.270 nan 0.000 0.414 181 A N 3.946 126.856 122.820 0.151 0.000 1.948 181 A HA -0.224 4.098 4.320 0.005 0.000 0.220 181 A C 1.852 179.518 177.584 0.136 0.000 1.177 181 A CA 1.821 53.951 52.037 0.154 0.000 0.636 181 A CB -0.347 18.737 19.000 0.140 0.000 0.815 181 A HN 0.886 nan 8.150 nan 0.000 0.449 182 E N -0.208 120.055 120.200 0.106 0.000 2.409 182 E HA -0.168 4.185 4.350 0.005 0.000 0.198 182 E C 0.881 177.517 176.600 0.060 0.000 1.024 182 E CA 0.987 57.435 56.400 0.080 0.000 0.861 182 E CB -0.230 29.509 29.700 0.065 0.000 0.788 182 E HN 0.428 nan 8.360 nan 0.000 0.521 183 K N 0.832 121.269 120.400 0.061 0.000 2.400 183 K HA 0.163 4.486 4.320 0.005 0.000 0.194 183 K C 0.348 176.914 176.600 -0.056 0.000 1.033 183 K CA 0.057 56.349 56.287 0.008 0.000 1.021 183 K CB 0.634 33.148 32.500 0.022 0.000 0.808 183 K HN 0.017 nan 8.250 nan 0.000 0.505 184 V N 3.011 122.922 119.914 -0.005 0.000 2.368 184 V HA 0.140 4.263 4.120 0.005 0.000 0.266 184 V C 0.286 176.390 176.094 0.017 0.000 1.045 184 V CA -0.778 61.508 62.300 -0.022 0.000 0.899 184 V CB 0.973 32.854 31.823 0.097 0.000 1.006 184 V HN 0.039 nan 8.190 nan 0.000 0.470 185 K N 6.186 126.570 120.400 -0.026 0.000 2.267 185 K HA 0.357 4.680 4.320 0.005 0.000 0.282 185 K C -0.567 176.022 176.600 -0.017 0.000 1.078 185 K CA -0.692 55.587 56.287 -0.013 0.000 0.903 185 K CB 0.550 33.034 32.500 -0.027 0.000 1.111 185 K HN 0.455 nan 8.250 nan 0.000 0.475 186 I N 6.927 127.482 120.570 -0.026 0.000 2.396 186 I HA -0.011 4.162 4.170 0.005 0.000 0.289 186 I C 1.243 177.324 176.117 -0.060 0.000 1.056 186 I CA 0.022 61.277 61.300 -0.075 0.000 1.365 186 I CB 0.861 38.754 38.000 -0.179 0.000 1.407 186 I HN 0.786 nan 8.210 nan 0.000 0.509 187 L N 5.566 126.775 121.223 -0.024 0.000 2.249 187 L HA 0.281 4.623 4.340 0.005 0.000 0.207 187 L C 1.120 178.029 176.870 0.065 0.000 1.090 187 L CA 0.381 55.250 54.840 0.048 0.000 0.802 187 L CB -0.197 41.947 42.059 0.140 0.000 0.947 187 L HN 0.826 nan 8.230 nan 0.000 0.453 188 G N -0.444 108.323 108.800 -0.054 0.000 2.315 188 G HA2 0.155 4.117 3.960 0.005 0.000 0.294 188 G HA3 0.155 4.117 3.960 0.005 0.000 0.294 188 G C -1.967 172.780 174.900 -0.255 0.000 1.300 188 G CA -0.726 44.263 45.100 -0.185 0.000 0.843 188 G HN -0.158 nan 8.290 nan 0.000 0.527 189 K N 0.275 120.485 120.400 -0.317 0.000 2.206 189 K HA 0.622 4.945 4.320 0.005 0.000 0.264 189 K C -0.230 176.219 176.600 -0.251 0.000 0.967 189 K CA -0.599 55.515 56.287 -0.287 0.000 0.844 189 K CB 1.753 34.060 32.500 -0.322 0.000 1.099 189 K HN 0.301 nan 8.250 nan 0.000 0.441 190 V N 5.464 125.254 119.914 -0.206 0.000 2.479 190 V HA -0.009 4.114 4.120 0.005 0.000 0.281 190 V C 0.951 176.948 176.094 -0.162 0.000 1.031 190 V CA 0.065 62.248 62.300 -0.194 0.000 1.038 190 V CB 0.912 32.636 31.823 -0.164 0.000 0.981 190 V HN 0.756 nan 8.190 nan 0.000 0.478 191 V N 1.945 121.769 119.914 -0.150 0.000 3.432 191 V HA 0.742 4.865 4.120 0.005 0.000 0.298 191 V C 0.571 176.628 176.094 -0.061 0.000 1.464 191 V CA 0.576 62.821 62.300 -0.091 0.000 1.046 191 V CB 0.251 32.039 31.823 -0.058 0.000 0.887 191 V HN 0.882 nan 8.190 nan 0.000 0.441 192 G N -0.489 108.205 108.800 -0.178 0.000 2.673 192 G HA2 0.610 4.572 3.960 0.005 0.000 0.292 192 G HA3 0.610 4.572 3.960 0.005 0.000 0.292 192 G C -1.904 172.593 174.900 -0.671 0.000 1.450 192 G CA -0.381 44.521 45.100 -0.330 0.000 0.837 192 G HN 0.393 nan 8.290 nan 0.000 0.505 193 V N 0.468 119.895 119.914 -0.813 0.000 2.623 193 V HA 0.642 4.765 4.120 0.005 0.000 0.304 193 V C -1.227 174.437 176.094 -0.717 0.000 1.054 193 V CA -0.637 61.272 62.300 -0.651 0.000 0.882 193 V CB 1.378 33.053 31.823 -0.247 0.000 1.002 193 V HN 0.641 nan 8.190 nan 0.000 0.424 194 F N 3.620 123.525 119.950 -0.076 0.000 2.499 194 F HA 0.674 5.197 4.527 -0.007 0.000 0.333 194 F C 0.091 175.857 175.800 -0.058 0.000 1.138 194 F CA -0.661 57.282 58.000 -0.095 0.000 0.945 194 F CB 1.776 40.685 39.000 -0.152 0.000 1.181 194 F HN 0.351 nan 8.300 nan 0.000 0.435 195 R N 3.485 124.061 120.500 0.127 0.000 2.437 195 R HA 0.410 4.752 4.340 0.005 0.000 0.310 195 R C -1.160 175.172 176.300 0.053 0.000 0.955 195 R CA -0.808 55.331 56.100 0.065 0.000 0.851 195 R CB 1.642 31.967 30.300 0.042 0.000 1.161 195 R HN 0.685 nan 8.270 nan 0.000 0.446 196 K N 5.484 125.907 120.400 0.037 0.000 2.211 196 K HA 0.303 4.626 4.320 0.005 0.000 0.275 196 K C -0.555 176.056 176.600 0.019 0.000 1.024 196 K CA -0.506 55.794 56.287 0.023 0.000 0.887 196 K CB 0.886 33.395 32.500 0.016 0.000 1.084 196 K HN 0.518 nan 8.250 nan 0.000 0.463 197 L N 0.000 121.232 121.223 0.016 0.000 2.949 197 L HA 0.000 4.343 4.340 0.005 0.000 0.249 197 L CA 0.000 54.848 54.840 0.013 0.000 0.813 197 L CB 0.000 42.067 42.059 0.013 0.000 0.961 197 L HN 0.000 nan 8.230 nan 0.000 0.502