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 3h2u_1_D DATA FIRST_RESID 39 DATA SEQUENCE LDPEEIRKRL EHTERQFRNR RKILIRGLPG DVTNQEVHDL LSDYELKYCF DATA SEQUENCE VDKYKGTAFV TLLNGEQAEA AINAFHQSRL RERELSVQLQ PTDALLCVAN DATA SEQUENCE LPPSLTQQQF EELVRPFGSL ERCFLVYSER TGQSKGYGFA EYMKKDSAAR DATA SEQUENCE AKSDLLGKPL GPRTLYVHWT DAGQLTPALL HSRCLCVDRL PPGFNDVDAL DATA SEQUENCE cRALSAVHSP TFcQLACGQD GQLKGFAVLE YETAEMAEEA QQQADGLSLG DATA SEQUENCE GSHLRVSFCA PGPPGRSMLA ALIAAQATAL 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 39 L HA 0.000 nan 4.340 nan 0.000 0.249 39 L C 0.000 176.857 176.870 -0.021 0.000 1.165 39 L CA 0.000 54.830 54.840 -0.017 0.000 0.813 39 L CB 0.000 42.047 42.059 -0.020 0.000 0.961 40 D N 5.265 125.650 120.400 -0.025 0.000 2.346 40 D HA 0.168 4.808 4.640 0.000 0.000 0.236 40 D C -1.638 174.643 176.300 -0.031 0.000 1.259 40 D CA -0.266 53.719 54.000 -0.025 0.000 0.898 40 D CB 1.071 41.856 40.800 -0.026 0.000 1.178 40 D HN 0.339 nan 8.370 nan 0.000 0.457 41 P HA 0.122 nan 4.420 nan 0.000 0.275 41 P C 0.255 177.535 177.300 -0.034 0.000 1.310 41 P CA 0.215 63.297 63.100 -0.030 0.000 0.904 41 P CB 0.665 32.352 31.700 -0.022 0.000 1.381 42 E N 0.400 120.581 120.200 -0.032 0.000 2.415 42 E HA -0.056 4.294 4.350 0.000 0.000 0.197 42 E C 1.844 178.418 176.600 -0.043 0.000 1.007 42 E CA 0.487 56.868 56.400 -0.031 0.000 0.890 42 E CB -0.084 29.603 29.700 -0.022 0.000 0.891 42 E HN 0.011 nan 8.360 nan 0.000 0.496 43 E N 0.171 120.339 120.200 -0.054 0.000 2.086 43 E HA 0.013 4.363 4.350 0.000 0.000 0.190 43 E C 1.807 178.335 176.600 -0.120 0.000 0.975 43 E CA 0.897 57.251 56.400 -0.077 0.000 0.813 43 E CB -0.211 29.446 29.700 -0.071 0.000 0.768 43 E HN 0.253 nan 8.360 nan 0.000 0.457 44 I N 1.237 121.742 120.570 -0.108 0.000 2.118 44 I HA -0.353 3.817 4.170 0.000 0.000 0.241 44 I C 2.607 178.648 176.117 -0.126 0.000 1.070 44 I CA 2.104 63.325 61.300 -0.132 0.000 1.327 44 I CB -0.523 37.428 38.000 -0.082 0.000 1.034 44 I HN 0.218 nan 8.210 nan 0.000 0.405 45 R N 2.151 122.604 120.500 -0.078 0.000 2.148 45 R HA -0.175 4.165 4.340 0.000 0.000 0.223 45 R C 2.093 178.363 176.300 -0.052 0.000 1.088 45 R CA 1.578 57.645 56.100 -0.055 0.000 0.985 45 R CB -0.491 29.788 30.300 -0.034 0.000 0.880 45 R HN 0.333 nan 8.270 nan 0.000 0.451 46 K N 0.833 121.198 120.400 -0.059 0.000 2.155 46 K HA -0.012 4.308 4.320 0.000 0.000 0.203 46 K C 1.922 178.496 176.600 -0.043 0.000 1.052 46 K CA 1.014 57.281 56.287 -0.033 0.000 0.948 46 K CB 0.044 32.528 32.500 -0.028 0.000 0.728 46 K HN 0.178 nan 8.250 nan 0.000 0.448 47 R N 0.543 120.946 120.500 -0.162 0.000 2.055 47 R HA 0.106 4.446 4.340 0.000 0.000 0.228 47 R C 2.357 178.568 176.300 -0.148 0.000 1.143 47 R CA 1.587 57.496 56.100 -0.319 0.000 0.945 47 R CB -0.553 29.223 30.300 -0.872 0.000 0.841 47 R HN 0.151 nan 8.270 nan 0.000 0.429 48 L N 0.777 121.913 121.223 -0.144 0.000 2.189 48 L HA -0.228 4.112 4.340 0.000 0.000 0.214 48 L C 2.420 179.317 176.870 0.046 0.000 1.097 48 L CA 1.377 56.221 54.840 0.007 0.000 0.764 48 L CB -0.435 41.618 42.059 -0.010 0.000 0.900 48 L HN 0.375 nan 8.230 nan 0.000 0.436 49 E N -0.600 119.617 120.200 0.028 0.000 2.015 49 E HA -0.260 4.090 4.350 0.000 0.000 0.191 49 E C 2.287 178.927 176.600 0.068 0.000 0.991 49 E CA 0.923 57.345 56.400 0.037 0.000 0.802 49 E CB -0.054 29.661 29.700 0.025 0.000 0.759 49 E HN 0.416 nan 8.360 nan 0.000 0.447 50 H N -0.071 119.018 119.070 0.031 0.000 2.352 50 H HA -0.103 4.453 4.556 0.000 0.000 0.299 50 H C 1.953 177.334 175.328 0.087 0.000 1.097 50 H CA 1.926 58.012 56.048 0.064 0.000 1.311 50 H CB -0.002 29.815 29.762 0.092 0.000 1.377 50 H HN 0.179 nan 8.280 nan 0.000 0.504 51 T N 1.000 115.730 114.554 0.293 0.000 2.746 51 T HA -0.106 4.244 4.350 0.000 0.000 0.267 51 T C 1.893 176.563 174.700 -0.049 0.000 1.039 51 T CA 1.115 63.343 62.100 0.212 0.000 1.142 51 T CB 0.039 69.095 68.868 0.314 0.000 0.866 51 T HN 0.362 nan 8.240 nan 0.000 0.444 52 E N 1.167 121.360 120.200 -0.012 0.000 2.031 52 E HA -0.083 4.267 4.350 0.000 0.000 0.193 52 E C 2.514 179.080 176.600 -0.056 0.000 0.994 52 E CA 0.994 57.381 56.400 -0.021 0.000 0.800 52 E CB -0.233 29.472 29.700 0.008 0.000 0.752 52 E HN 0.409 nan 8.360 nan 0.000 0.447 53 R N 0.339 120.788 120.500 -0.084 0.000 2.103 53 R HA -0.171 4.169 4.340 0.000 0.000 0.242 53 R C 2.371 178.584 176.300 -0.145 0.000 1.142 53 R CA 1.201 57.228 56.100 -0.122 0.000 0.960 53 R CB -0.111 30.084 30.300 -0.176 0.000 0.858 53 R HN 0.198 nan 8.270 nan 0.000 0.439 54 Q N -0.128 119.577 119.800 -0.158 0.000 1.990 54 Q HA -0.131 4.209 4.340 0.000 0.000 0.200 54 Q C 1.909 177.772 176.000 -0.227 0.000 0.980 54 Q CA 1.369 57.108 55.803 -0.107 0.000 0.832 54 Q CB -0.544 28.235 28.738 0.069 0.000 0.897 54 Q HN 0.330 nan 8.270 nan 0.000 0.427 55 F N 2.023 121.547 119.950 -0.711 0.000 2.120 55 F HA -0.243 4.284 4.527 0.000 0.000 0.300 55 F C 2.011 177.631 175.800 -0.300 0.000 1.095 55 F CA 1.529 59.082 58.000 -0.746 0.000 1.249 55 F CB 0.162 38.677 39.000 -0.808 0.000 0.995 55 F HN 0.031 nan 8.300 nan 0.000 0.480 56 R N -0.178 120.090 120.500 -0.387 0.000 2.299 56 R HA -0.044 4.296 4.340 0.000 0.000 0.197 56 R C 0.423 176.572 176.300 -0.250 0.000 0.971 56 R CA 0.529 56.406 56.100 -0.372 0.000 1.030 56 R CB -0.910 29.278 30.300 -0.186 0.000 0.932 56 R HN 0.215 nan 8.270 nan 0.000 0.477 57 N N 2.227 120.813 118.700 -0.190 0.000 3.210 57 N HA -0.036 4.704 4.740 0.000 0.000 0.314 57 N C -0.646 174.801 175.510 -0.104 0.000 1.291 57 N CA 0.042 53.023 53.050 -0.116 0.000 1.202 57 N CB 0.148 38.592 38.487 -0.072 0.000 1.475 57 N HN -0.078 nan 8.380 nan 0.000 0.554 58 R N 1.609 122.025 120.500 -0.140 0.000 2.308 58 R HA 0.106 4.446 4.340 0.000 0.000 0.325 58 R C 0.815 177.071 176.300 -0.073 0.000 1.161 58 R CA -0.087 55.946 56.100 -0.112 0.000 1.022 58 R CB 0.366 30.570 30.300 -0.160 0.000 1.091 58 R HN 0.524 nan 8.270 nan 0.000 0.497 59 R N 0.822 121.299 120.500 -0.038 0.000 2.509 59 R HA 0.201 4.541 4.340 0.000 0.000 0.300 59 R C -0.383 175.917 176.300 -0.000 0.000 0.985 59 R CA -0.227 55.859 56.100 -0.023 0.000 1.092 59 R CB 0.610 30.905 30.300 -0.009 0.000 1.237 59 R HN 0.050 nan 8.270 nan 0.000 0.546 60 K N 2.438 122.843 120.400 0.009 0.000 2.263 60 K HA 0.295 4.615 4.320 0.000 0.000 0.272 60 K C -0.215 176.397 176.600 0.020 0.000 1.033 60 K CA -0.531 55.783 56.287 0.045 0.000 0.884 60 K CB 1.853 34.403 32.500 0.084 0.000 1.107 60 K HN 0.279 nan 8.250 nan 0.000 0.460 61 I N 0.894 121.472 120.570 0.013 0.000 2.648 61 I HA 0.521 4.692 4.170 0.000 0.000 0.304 61 I C -1.227 174.855 176.117 -0.058 0.000 1.009 61 I CA -1.224 60.056 61.300 -0.033 0.000 1.114 61 I CB 1.417 39.378 38.000 -0.064 0.000 1.293 61 I HN 0.358 nan 8.210 nan 0.000 0.449 62 L N 6.985 128.143 121.223 -0.109 0.000 2.349 62 L HA 0.606 4.946 4.340 0.000 0.000 0.278 62 L C -1.243 175.524 176.870 -0.172 0.000 0.996 62 L CA -0.259 54.449 54.840 -0.220 0.000 0.825 62 L CB 1.375 43.283 42.059 -0.252 0.000 1.243 62 L HN 0.590 nan 8.230 nan 0.000 0.412 63 I N 5.864 126.315 120.570 -0.199 0.000 2.330 63 I HA 0.462 4.632 4.170 0.000 0.000 0.289 63 I C -0.254 175.778 176.117 -0.142 0.000 1.001 63 I CA -0.575 60.650 61.300 -0.124 0.000 1.193 63 I CB 0.780 38.711 38.000 -0.115 0.000 1.345 63 I HN 0.628 nan 8.210 nan 0.000 0.461 64 R N 4.176 124.623 120.500 -0.089 0.000 2.711 64 R HA 0.803 5.143 4.340 0.000 0.000 0.284 64 R C 0.449 176.716 176.300 -0.056 0.000 0.968 64 R CA -0.767 55.284 56.100 -0.082 0.000 0.924 64 R CB 1.579 31.838 30.300 -0.070 0.000 1.162 64 R HN 0.776 nan 8.270 nan 0.000 0.465 65 G N 0.991 109.754 108.800 -0.061 0.000 2.168 65 G HA2 -0.192 3.768 3.960 0.000 0.000 0.197 65 G HA3 -0.192 3.768 3.960 0.000 0.000 0.197 65 G C -0.043 174.823 174.900 -0.057 0.000 0.997 65 G CA -0.420 44.648 45.100 -0.055 0.000 0.658 65 G HN 0.380 nan 8.290 nan 0.000 0.513 66 L N 0.887 122.071 121.223 -0.065 0.000 2.474 66 L HA 0.394 4.734 4.340 0.000 0.000 0.259 66 L C -1.409 175.425 176.870 -0.059 0.000 1.232 66 L CA -1.759 53.043 54.840 -0.064 0.000 0.821 66 L CB 0.095 42.110 42.059 -0.074 0.000 1.108 66 L HN -0.085 nan 8.230 nan 0.000 0.495 67 P HA -0.002 nan 4.420 nan 0.000 0.269 67 P C 0.547 177.816 177.300 -0.051 0.000 1.215 67 P CA 0.090 63.161 63.100 -0.048 0.000 0.780 67 P CB 0.669 32.343 31.700 -0.042 0.000 0.898 68 G N 1.911 110.683 108.800 -0.047 0.000 2.432 68 G HA2 -0.201 3.759 3.960 0.000 0.000 0.219 68 G HA3 -0.201 3.759 3.960 0.000 0.000 0.219 68 G C 0.649 175.528 174.900 -0.035 0.000 1.135 68 G CA 0.617 45.690 45.100 -0.045 0.000 0.767 68 G HN 0.626 nan 8.290 nan 0.000 0.550 69 D N 0.311 120.691 120.400 -0.034 0.000 2.427 69 D HA 0.116 4.756 4.640 0.000 0.000 0.224 69 D C 0.790 177.066 176.300 -0.041 0.000 1.157 69 D CA -0.625 53.357 54.000 -0.031 0.000 0.828 69 D CB -0.321 40.464 40.800 -0.025 0.000 0.974 69 D HN 0.120 nan 8.370 nan 0.000 0.498 70 V N 1.334 121.219 119.914 -0.050 0.000 2.999 70 V HA 0.310 4.430 4.120 0.000 0.000 0.307 70 V C 0.430 176.484 176.094 -0.066 0.000 1.084 70 V CA 0.626 62.891 62.300 -0.059 0.000 1.155 70 V CB 1.068 32.851 31.823 -0.067 0.000 0.975 70 V HN 0.558 nan 8.190 nan 0.000 0.490 71 T N 2.382 116.892 114.554 -0.073 0.000 2.926 71 T HA 0.395 4.745 4.350 0.000 0.000 0.289 71 T C 0.835 175.466 174.700 -0.115 0.000 1.054 71 T CA -0.545 61.502 62.100 -0.088 0.000 1.015 71 T CB 1.398 70.217 68.868 -0.082 0.000 1.167 71 T HN 0.645 nan 8.240 nan 0.000 0.526 72 N N 0.106 118.714 118.700 -0.154 0.000 2.120 72 N HA -0.146 4.594 4.740 0.000 0.000 0.188 72 N C 1.751 177.036 175.510 -0.374 0.000 1.024 72 N CA 1.130 54.041 53.050 -0.232 0.000 0.852 72 N CB -0.362 37.966 38.487 -0.266 0.000 1.003 72 N HN 0.598 nan 8.380 nan 0.000 0.424 73 Q N 1.716 121.326 119.800 -0.318 0.000 2.082 73 Q HA -0.178 4.162 4.340 0.000 0.000 0.211 73 Q C 1.580 177.511 176.000 -0.115 0.000 1.002 73 Q CA 1.695 57.356 55.803 -0.237 0.000 0.868 73 Q CB -0.378 28.277 28.738 -0.137 0.000 0.931 73 Q HN 0.442 nan 8.270 nan 0.000 0.414 74 E N -1.182 118.965 120.200 -0.088 0.000 2.085 74 E HA -0.150 4.200 4.350 0.000 0.000 0.194 74 E C 1.939 178.516 176.600 -0.038 0.000 0.994 74 E CA 1.477 57.844 56.400 -0.055 0.000 0.801 74 E CB -0.006 29.658 29.700 -0.060 0.000 0.743 74 E HN 0.240 nan 8.360 nan 0.000 0.453 75 V N 0.950 120.855 119.914 -0.015 0.000 2.358 75 V HA -0.240 3.880 4.120 0.000 0.000 0.246 75 V C 2.008 178.155 176.094 0.089 0.000 1.047 75 V CA 1.820 64.127 62.300 0.012 0.000 1.035 75 V CB -0.811 31.038 31.823 0.043 0.000 0.658 75 V HN 0.348 nan 8.190 nan 0.000 0.452 76 H N 0.148 119.178 119.070 -0.066 0.000 2.321 76 H HA -0.160 4.396 4.556 0.000 0.000 0.300 76 H C 2.261 177.569 175.328 -0.032 0.000 1.087 76 H CA 1.407 57.433 56.048 -0.037 0.000 1.319 76 H CB -0.054 29.694 29.762 -0.023 0.000 1.379 76 H HN 0.412 nan 8.280 nan 0.000 0.501 77 D N 0.972 121.428 120.400 0.092 0.000 2.149 77 D HA -0.138 4.502 4.640 0.000 0.000 0.198 77 D C 2.274 178.575 176.300 0.001 0.000 0.990 77 D CA 0.631 54.651 54.000 0.034 0.000 0.839 77 D CB -0.403 40.402 40.800 0.008 0.000 0.948 77 D HN 0.227 nan 8.370 nan 0.000 0.460 78 L N -0.034 121.156 121.223 -0.055 0.000 2.131 78 L HA -0.065 4.275 4.340 0.000 0.000 0.210 78 L C 1.378 178.120 176.870 -0.213 0.000 1.092 78 L CA 1.505 56.240 54.840 -0.176 0.000 0.759 78 L CB -0.091 41.792 42.059 -0.294 0.000 0.903 78 L HN -0.041 nan 8.230 nan 0.000 0.435 79 L N -0.251 120.924 121.223 -0.081 0.000 3.062 79 L HA 0.220 4.560 4.340 0.000 0.000 0.255 79 L C 1.828 178.804 176.870 0.178 0.000 1.274 79 L CA 0.375 55.286 54.840 0.119 0.000 1.047 79 L CB -0.212 41.889 42.059 0.070 0.000 1.402 79 L HN 0.247 nan 8.230 nan 0.000 0.550 80 S N -1.957 113.793 115.700 0.083 0.000 2.440 80 S HA -0.179 4.291 4.470 0.000 0.000 0.238 80 S C 1.206 175.789 174.600 -0.027 0.000 1.010 80 S CA 1.164 59.386 58.200 0.038 0.000 0.972 80 S CB -0.164 63.053 63.200 0.029 0.000 0.774 80 S HN 0.400 nan 8.310 nan 0.000 0.501 81 D N 0.343 120.666 120.400 -0.128 0.000 2.363 81 D HA 0.185 4.825 4.640 0.000 0.000 0.220 81 D C -0.274 175.707 176.300 -0.532 0.000 0.994 81 D CA 0.523 54.298 54.000 -0.374 0.000 0.890 81 D CB -0.028 40.443 40.800 -0.548 0.000 0.906 81 D HN 0.540 nan 8.370 nan 0.000 0.530 82 Y N 0.077 120.405 120.300 0.046 0.000 2.621 82 Y HA 0.423 4.973 4.550 0.000 0.000 0.334 82 Y C 0.422 176.326 175.900 0.006 0.000 1.074 82 Y CA -1.249 56.869 58.100 0.030 0.000 1.149 82 Y CB 1.072 39.557 38.460 0.041 0.000 1.302 82 Y HN -0.377 nan 8.280 nan 0.000 0.501 83 E N 1.595 121.899 120.200 0.173 0.000 2.081 83 E HA 0.344 4.694 4.350 0.000 0.000 0.276 83 E C -1.361 175.279 176.600 0.066 0.000 0.950 83 E CA -0.284 56.167 56.400 0.086 0.000 0.776 83 E CB 0.480 30.220 29.700 0.067 0.000 1.094 83 E HN 0.415 nan 8.360 nan 0.000 0.402 84 L N 5.137 126.367 121.223 0.012 0.000 2.295 84 L HA 0.198 4.538 4.340 0.000 0.000 0.288 84 L C 1.270 178.137 176.870 -0.006 0.000 1.079 84 L CA -0.279 54.536 54.840 -0.040 0.000 0.830 84 L CB 0.640 42.572 42.059 -0.211 0.000 1.200 84 L HN 0.456 nan 8.230 nan 0.000 0.438 85 K N 2.718 123.149 120.400 0.052 0.000 2.262 85 K HA 0.033 4.353 4.320 0.000 0.000 0.200 85 K C -0.356 176.353 176.600 0.182 0.000 1.049 85 K CA 0.765 57.109 56.287 0.095 0.000 0.979 85 K CB 0.411 32.966 32.500 0.091 0.000 0.773 85 K HN 0.412 nan 8.250 nan 0.000 0.474 86 Y N -0.751 119.555 120.300 0.011 0.000 2.482 86 Y HA 0.272 4.822 4.550 0.000 0.000 0.334 86 Y C -1.755 174.178 175.900 0.055 0.000 1.091 86 Y CA -1.705 56.423 58.100 0.047 0.000 1.027 86 Y CB 1.552 40.054 38.460 0.071 0.000 1.306 86 Y HN -0.026 nan 8.280 nan 0.000 0.446 87 C N 8.222 127.165 119.300 -0.594 0.000 2.505 87 C HA 0.724 5.184 4.460 0.000 0.000 0.342 87 C C -2.047 172.692 174.990 -0.418 0.000 1.121 87 C CA -0.751 58.019 59.018 -0.413 0.000 1.306 87 C CB -0.864 26.778 27.740 -0.163 0.000 1.897 87 C HN 0.785 nan 8.230 nan 0.000 0.446 88 F N 5.863 125.558 119.950 -0.424 0.000 2.529 88 F HA 0.741 5.268 4.527 0.000 0.000 0.320 88 F C -0.901 174.957 175.800 0.097 0.000 1.118 88 F CA -0.557 57.346 58.000 -0.161 0.000 0.915 88 F CB 1.808 40.747 39.000 -0.102 0.000 1.161 88 F HN 0.402 nan 8.300 nan 0.000 0.445 89 V N 5.382 124.716 119.914 -0.965 0.000 2.311 89 V HA 0.166 4.287 4.120 0.000 0.000 0.275 89 V C -0.501 175.069 176.094 -0.873 0.000 1.022 89 V CA -0.708 61.185 62.300 -0.678 0.000 0.830 89 V CB 1.079 32.704 31.823 -0.330 0.000 1.012 89 V HN 0.631 nan 8.190 nan 0.000 0.452 90 D N 4.494 124.653 120.400 -0.401 0.000 2.435 90 D HA 0.131 4.771 4.640 0.000 0.000 0.230 90 D C 1.127 177.423 176.300 -0.007 0.000 1.215 90 D CA 0.027 53.997 54.000 -0.050 0.000 0.947 90 D CB 0.851 41.849 40.800 0.330 0.000 1.048 90 D HN 0.452 nan 8.370 nan 0.000 0.512 91 K N 2.331 122.713 120.400 -0.030 0.000 2.211 91 K HA -0.198 4.122 4.320 0.000 0.000 0.203 91 K C 1.500 178.137 176.600 0.062 0.000 1.050 91 K CA 0.662 56.948 56.287 -0.003 0.000 0.945 91 K CB 0.054 32.548 32.500 -0.011 0.000 0.732 91 K HN 0.484 nan 8.250 nan 0.000 0.451 92 Y N 1.518 121.825 120.300 0.012 0.000 2.373 92 Y HA -0.115 4.435 4.550 0.000 0.000 0.293 92 Y C 1.372 177.287 175.900 0.026 0.000 1.129 92 Y CA 1.381 59.495 58.100 0.023 0.000 1.226 92 Y CB 0.307 38.790 38.460 0.038 0.000 1.000 92 Y HN -0.151 nan 8.280 nan 0.000 0.549 93 K N -0.600 119.816 120.400 0.027 0.000 2.361 93 K HA 0.239 4.559 4.320 0.000 0.000 0.194 93 K C 1.084 177.640 176.600 -0.074 0.000 1.032 93 K CA 0.625 56.876 56.287 -0.060 0.000 1.048 93 K CB 0.354 32.919 32.500 0.110 0.000 0.842 93 K HN 0.378 nan 8.250 nan 0.000 0.526 94 G N 3.175 111.940 108.800 -0.058 0.000 2.246 94 G HA2 -0.261 3.699 3.960 0.000 0.000 0.273 94 G HA3 -0.261 3.699 3.960 0.000 0.000 0.273 94 G C 0.118 174.974 174.900 -0.073 0.000 1.055 94 G CA 0.813 45.871 45.100 -0.070 0.000 0.851 94 G HN 0.410 nan 8.290 nan 0.000 0.500 95 T N -2.969 111.548 114.554 -0.060 0.000 2.924 95 T HA 0.944 5.294 4.350 0.000 0.000 0.291 95 T C -0.235 174.388 174.700 -0.128 0.000 1.045 95 T CA 0.051 62.076 62.100 -0.125 0.000 1.015 95 T CB 2.695 71.467 68.868 -0.160 0.000 1.103 95 T HN 1.853 nan 8.240 nan 0.000 0.496 96 A N 1.427 124.114 122.820 -0.221 0.000 2.427 96 A HA 0.712 5.032 4.320 0.000 0.000 0.298 96 A C -1.374 176.097 177.584 -0.188 0.000 1.036 96 A CA -0.892 51.077 52.037 -0.114 0.000 0.701 96 A CB 0.863 19.802 19.000 -0.101 0.000 1.250 96 A HN 0.689 nan 8.150 nan 0.000 0.412 97 F N 1.978 121.958 119.950 0.051 0.000 2.391 97 F HA 0.545 5.072 4.527 0.000 0.000 0.359 97 F C 0.149 176.008 175.800 0.099 0.000 1.122 97 F CA -0.542 57.545 58.000 0.145 0.000 1.120 97 F CB 1.713 40.899 39.000 0.311 0.000 1.142 97 F HN 0.258 nan 8.300 nan 0.000 0.483 98 V N 2.192 122.217 119.914 0.185 0.000 2.656 98 V HA 0.532 4.652 4.120 0.000 0.000 0.307 98 V C -0.352 175.838 176.094 0.161 0.000 1.051 98 V CA -0.825 61.542 62.300 0.112 0.000 0.893 98 V CB 2.268 34.084 31.823 -0.012 0.000 0.999 98 V HN 0.714 nan 8.190 nan 0.000 0.426 99 T N 5.872 120.546 114.554 0.200 0.000 2.788 99 T HA 0.648 4.998 4.350 0.000 0.000 0.296 99 T C -0.099 174.654 174.700 0.089 0.000 1.009 99 T CA -0.267 61.935 62.100 0.169 0.000 0.949 99 T CB 0.778 69.790 68.868 0.240 0.000 0.946 99 T HN 0.329 nan 8.240 nan 0.000 0.453 100 L N 2.348 123.597 121.223 0.043 0.000 2.657 100 L HA 0.458 4.798 4.340 0.000 0.000 0.240 100 L C 1.591 178.487 176.870 0.043 0.000 1.151 100 L CA -0.866 53.993 54.840 0.031 0.000 0.831 100 L CB 0.293 42.343 42.059 -0.016 0.000 1.539 100 L HN 0.430 nan 8.230 nan 0.000 0.511 101 L N 0.195 121.449 121.223 0.053 0.000 2.044 101 L HA -0.061 4.279 4.340 0.000 0.000 0.205 101 L C 0.398 177.285 176.870 0.029 0.000 1.075 101 L CA 1.644 56.512 54.840 0.046 0.000 0.747 101 L CB -0.341 41.752 42.059 0.057 0.000 0.903 101 L HN 0.941 nan 8.230 nan 0.000 0.435 102 N N -4.468 114.245 118.700 0.021 0.000 3.277 102 N HA 0.300 5.040 4.740 0.000 0.000 0.278 102 N C 0.497 175.997 175.510 -0.017 0.000 1.544 102 N CA -0.182 52.869 53.050 0.001 0.000 0.869 102 N CB 0.074 38.562 38.487 0.002 0.000 1.584 102 N HN -0.212 nan 8.380 nan 0.000 0.564 103 G N -0.993 107.785 108.800 -0.036 0.000 2.509 103 G HA2 -0.150 3.810 3.960 0.000 0.000 0.218 103 G HA3 -0.150 3.810 3.960 0.000 0.000 0.218 103 G C 0.732 175.607 174.900 -0.042 0.000 1.124 103 G CA 0.610 45.677 45.100 -0.055 0.000 0.776 103 G HN 0.663 nan 8.290 nan 0.000 0.547 104 E N -0.062 120.127 120.200 -0.019 0.000 2.107 104 E HA -0.028 4.322 4.350 0.000 0.000 0.191 104 E C 2.618 179.233 176.600 0.025 0.000 0.982 104 E CA 0.744 57.144 56.400 0.001 0.000 0.809 104 E CB -0.027 29.681 29.700 0.013 0.000 0.756 104 E HN 0.460 nan 8.360 nan 0.000 0.459 105 Q N -0.174 119.647 119.800 0.036 0.000 2.083 105 Q HA -0.056 4.284 4.340 0.000 0.000 0.198 105 Q C 2.263 178.183 176.000 -0.134 0.000 0.969 105 Q CA 1.081 56.920 55.803 0.059 0.000 0.838 105 Q CB -0.093 28.723 28.738 0.129 0.000 0.900 105 Q HN 0.260 nan 8.270 nan 0.000 0.436 106 A N 1.115 123.870 122.820 -0.108 0.000 1.883 106 A HA -0.254 4.066 4.320 0.000 0.000 0.217 106 A C 1.948 179.458 177.584 -0.123 0.000 1.186 106 A CA 1.683 53.640 52.037 -0.134 0.000 0.624 106 A CB -0.493 18.455 19.000 -0.087 0.000 0.822 106 A HN 0.212 nan 8.150 nan 0.000 0.444 107 E N 0.073 120.224 120.200 -0.082 0.000 2.012 107 E HA -0.139 4.211 4.350 0.000 0.000 0.197 107 E C 2.307 178.875 176.600 -0.054 0.000 1.007 107 E CA 1.638 58.000 56.400 -0.063 0.000 0.816 107 E CB -0.837 28.837 29.700 -0.043 0.000 0.762 107 E HN 0.465 nan 8.360 nan 0.000 0.451 108 A N 0.947 123.754 122.820 -0.021 0.000 1.903 108 A HA -0.263 4.057 4.320 0.000 0.000 0.219 108 A C 2.451 180.028 177.584 -0.011 0.000 1.191 108 A CA 3.214 55.279 52.037 0.046 0.000 0.638 108 A CB -1.205 17.936 19.000 0.236 0.000 0.823 108 A HN 0.364 nan 8.150 nan 0.000 0.451 109 A N -0.259 122.413 122.820 -0.248 0.000 1.883 109 A HA -0.113 4.207 4.320 0.000 0.000 0.217 109 A C 2.158 179.766 177.584 0.039 0.000 1.186 109 A CA 1.623 53.535 52.037 -0.207 0.000 0.624 109 A CB -0.696 18.013 19.000 -0.485 0.000 0.822 109 A HN 0.541 nan 8.150 nan 0.000 0.444 110 I N 0.206 120.760 120.570 -0.027 0.000 2.118 110 I HA -0.339 3.831 4.170 0.000 0.000 0.241 110 I C 2.223 178.360 176.117 0.033 0.000 1.070 110 I CA 1.626 62.931 61.300 0.009 0.000 1.327 110 I CB -0.700 37.262 38.000 -0.064 0.000 1.034 110 I HN 0.329 nan 8.210 nan 0.000 0.405 111 N N 1.336 120.027 118.700 -0.014 0.000 2.061 111 N HA -0.194 4.546 4.740 0.000 0.000 0.193 111 N C 1.863 177.334 175.510 -0.065 0.000 1.030 111 N CA 1.892 54.930 53.050 -0.020 0.000 0.856 111 N CB -0.644 37.825 38.487 -0.031 0.000 1.023 111 N HN 0.427 nan 8.380 nan 0.000 0.424 112 A N -0.355 122.364 122.820 -0.169 0.000 1.930 112 A HA 0.012 4.332 4.320 0.000 0.000 0.217 112 A C 1.636 178.873 177.584 -0.578 0.000 1.175 112 A CA 1.061 52.819 52.037 -0.465 0.000 0.627 112 A CB -0.504 18.042 19.000 -0.755 0.000 0.815 112 A HN 0.310 nan 8.150 nan 0.000 0.443 113 F N -2.598 117.385 119.950 0.056 0.000 2.727 113 F HA 0.205 4.732 4.527 0.000 0.000 0.302 113 F C 0.891 176.719 175.800 0.047 0.000 1.107 113 F CA -0.474 57.551 58.000 0.042 0.000 1.277 113 F CB 0.042 39.061 39.000 0.032 0.000 1.079 113 F HN 0.253 nan 8.300 nan 0.000 0.594 114 H N 1.933 121.067 119.070 0.108 0.000 3.004 114 H HA 0.084 4.640 4.556 0.000 0.000 0.316 114 H C 0.623 175.972 175.328 0.035 0.000 1.014 114 H CA 0.423 56.503 56.048 0.052 0.000 1.454 114 H CB 0.266 30.038 29.762 0.015 0.000 1.472 114 H HN 0.271 nan 8.280 nan 0.000 0.571 115 Q N 1.286 120.818 119.800 -0.446 0.000 2.374 115 Q HA -0.268 4.072 4.340 0.000 0.000 0.218 115 Q C 0.222 176.157 176.000 -0.107 0.000 0.691 115 Q CA 0.953 56.567 55.803 -0.315 0.000 1.340 115 Q CB -1.754 26.783 28.738 -0.336 0.000 1.498 115 Q HN 0.748 nan 8.270 nan 0.000 0.739 116 S N 0.186 115.875 115.700 -0.017 0.000 2.617 116 S HA 0.450 4.920 4.470 0.000 0.000 0.259 116 S C 0.151 174.768 174.600 0.028 0.000 1.301 116 S CA -0.520 57.711 58.200 0.053 0.000 0.984 116 S CB 1.090 64.414 63.200 0.206 0.000 0.954 116 S HN 0.265 nan 8.310 nan 0.000 0.572 117 R N 0.696 121.220 120.500 0.039 0.000 2.480 117 R HA 0.537 4.877 4.340 0.000 0.000 0.306 117 R C -1.521 174.793 176.300 0.024 0.000 0.958 117 R CA -0.718 55.391 56.100 0.015 0.000 0.861 117 R CB 1.383 31.686 30.300 0.005 0.000 1.171 117 R HN 0.635 nan 8.270 nan 0.000 0.445 118 L N 3.160 124.385 121.223 0.003 0.000 2.342 118 L HA 0.380 4.720 4.340 0.000 0.000 0.276 118 L C 0.140 177.001 176.870 -0.015 0.000 0.997 118 L CA 0.063 54.900 54.840 -0.006 0.000 0.838 118 L CB 0.822 42.865 42.059 -0.028 0.000 1.224 118 L HN 0.651 nan 8.230 nan 0.000 0.416 119 R N 3.772 124.266 120.500 -0.010 0.000 3.336 119 R HA -0.187 4.153 4.340 0.000 0.000 0.260 119 R C 0.074 176.365 176.300 -0.015 0.000 1.032 119 R CA 0.738 56.830 56.100 -0.014 0.000 0.693 119 R CB -0.906 29.382 30.300 -0.020 0.000 1.134 119 R HN 0.859 nan 8.270 nan 0.000 0.433 120 E N -2.829 117.364 120.200 -0.012 0.000 3.916 120 E HA -0.223 4.127 4.350 0.000 0.000 0.331 120 E C -0.368 176.221 176.600 -0.018 0.000 0.729 120 E CA 1.570 57.962 56.400 -0.013 0.000 1.222 120 E CB -0.545 29.147 29.700 -0.014 0.000 1.633 120 E HN 0.445 nan 8.360 nan 0.000 0.437 121 R N 1.243 121.730 120.500 -0.021 0.000 2.349 121 R HA 0.287 4.628 4.340 0.000 0.000 0.299 121 R C 0.338 176.621 176.300 -0.028 0.000 1.027 121 R CA -0.083 56.000 56.100 -0.028 0.000 0.958 121 R CB 0.714 30.994 30.300 -0.033 0.000 1.047 121 R HN 0.107 nan 8.270 nan 0.000 0.468 122 E N 4.404 124.583 120.200 -0.035 0.000 2.105 122 E HA 0.114 4.464 4.350 0.000 0.000 0.285 122 E C -0.697 175.871 176.600 -0.053 0.000 1.055 122 E CA -0.333 56.040 56.400 -0.045 0.000 0.843 122 E CB 0.469 30.135 29.700 -0.055 0.000 1.067 122 E HN 0.409 nan 8.360 nan 0.000 0.398 123 L N 3.142 124.337 121.223 -0.046 0.000 2.418 123 L HA 0.240 4.580 4.340 0.000 0.000 0.265 123 L C 0.506 177.342 176.870 -0.057 0.000 1.143 123 L CA -0.501 54.317 54.840 -0.037 0.000 0.809 123 L CB 1.284 43.339 42.059 -0.006 0.000 1.124 123 L HN 0.449 nan 8.230 nan 0.000 0.456 124 S N 1.906 117.610 115.700 0.007 0.000 2.454 124 S HA 0.676 5.146 4.470 0.000 0.000 0.306 124 S C -0.849 173.876 174.600 0.209 0.000 1.100 124 S CA -0.580 57.709 58.200 0.149 0.000 1.087 124 S CB 1.390 64.667 63.200 0.127 0.000 1.019 124 S HN 0.320 nan 8.310 nan 0.000 0.480 125 V N 5.297 125.468 119.914 0.427 0.000 2.447 125 V HA 0.553 4.673 4.120 0.000 0.000 0.292 125 V C -0.411 175.667 176.094 -0.027 0.000 1.021 125 V CA -0.452 61.931 62.300 0.139 0.000 0.850 125 V CB 1.169 33.087 31.823 0.160 0.000 1.005 125 V HN 0.982 nan 8.190 nan 0.000 0.426 126 Q N 2.638 122.387 119.800 -0.086 0.000 2.626 126 Q HA 0.619 4.960 4.340 0.000 0.000 0.300 126 Q C -1.196 174.744 176.000 -0.100 0.000 0.988 126 Q CA -1.021 54.692 55.803 -0.149 0.000 0.761 126 Q CB 2.803 31.426 28.738 -0.192 0.000 1.494 126 Q HN 0.594 nan 8.270 nan 0.000 0.439 127 L N 1.991 123.158 121.223 -0.094 0.000 2.513 127 L HA 0.067 4.407 4.340 0.000 0.000 0.272 127 L C 0.502 177.349 176.870 -0.039 0.000 1.187 127 L CA 0.244 55.045 54.840 -0.065 0.000 0.895 127 L CB 0.177 42.195 42.059 -0.068 0.000 1.147 127 L HN 0.565 nan 8.230 nan 0.000 0.483 128 Q N 4.951 124.743 119.800 -0.014 0.000 2.479 128 Q HA 0.091 4.431 4.340 0.000 0.000 0.267 128 Q C -2.063 173.963 176.000 0.044 0.000 1.071 128 Q CA -1.110 54.709 55.803 0.028 0.000 0.935 128 Q CB 0.603 29.399 28.738 0.096 0.000 1.295 128 Q HN 0.344 nan 8.270 nan 0.000 0.476 129 P HA 0.043 nan 4.420 nan 0.000 0.278 129 P C -1.002 176.348 177.300 0.085 0.000 1.238 129 P CA -0.323 62.818 63.100 0.068 0.000 0.794 129 P CB 0.766 32.510 31.700 0.074 0.000 0.955 130 T N 2.649 117.250 114.554 0.078 0.000 2.758 130 T HA -0.023 4.327 4.350 0.000 0.000 0.281 130 T C 0.808 175.578 174.700 0.118 0.000 0.963 130 T CA 0.836 62.999 62.100 0.105 0.000 1.201 130 T CB -0.312 68.625 68.868 0.115 0.000 0.906 130 T HN 0.441 nan 8.240 nan 0.000 0.528 131 D N 3.107 123.592 120.400 0.140 0.000 2.634 131 D HA 0.245 4.885 4.640 0.000 0.000 0.262 131 D C 1.255 177.712 176.300 0.261 0.000 1.354 131 D CA 0.190 54.274 54.000 0.140 0.000 1.028 131 D CB 0.124 40.998 40.800 0.123 0.000 1.061 131 D HN 0.555 nan 8.370 nan 0.000 0.387 132 A N 1.250 124.260 122.820 0.316 0.000 3.293 132 A HA 0.337 4.657 4.320 0.000 0.000 0.282 132 A C -0.366 177.431 177.584 0.354 0.000 1.394 132 A CA -0.233 52.083 52.037 0.465 0.000 1.118 132 A CB -0.591 18.621 19.000 0.352 0.000 1.133 132 A HN 0.313 nan 8.150 nan 0.000 0.627 133 L N 2.187 123.625 121.223 0.358 0.000 2.262 133 L HA 0.483 4.823 4.340 0.000 0.000 0.288 133 L C -0.991 175.948 176.870 0.115 0.000 1.035 133 L CA -0.189 54.794 54.840 0.237 0.000 0.820 133 L CB 0.924 43.137 42.059 0.257 0.000 1.204 133 L HN 0.414 nan 8.230 nan 0.000 0.424 134 L N 3.979 125.191 121.223 -0.018 0.000 2.334 134 L HA 0.473 4.813 4.340 0.000 0.000 0.270 134 L C -0.401 176.391 176.870 -0.130 0.000 1.018 134 L CA -0.595 54.120 54.840 -0.207 0.000 0.811 134 L CB 2.321 44.199 42.059 -0.302 0.000 1.271 134 L HN 0.595 nan 8.230 nan 0.000 0.443 135 C N 2.614 121.778 119.300 -0.228 0.000 2.322 135 C HA 0.601 5.061 4.460 0.000 0.000 0.324 135 C C -0.164 174.658 174.990 -0.281 0.000 1.249 135 C CA -0.440 58.323 59.018 -0.426 0.000 1.453 135 C CB 0.654 28.105 27.740 -0.482 0.000 2.145 135 C HN 0.511 nan 8.230 nan 0.000 0.466 136 V N 6.954 126.744 119.914 -0.207 0.000 2.334 136 V HA 0.626 4.746 4.120 0.000 0.000 0.267 136 V C 0.859 176.913 176.094 -0.067 0.000 1.040 136 V CA 0.239 62.484 62.300 -0.091 0.000 0.866 136 V CB 0.504 32.391 31.823 0.106 0.000 1.019 136 V HN 1.087 nan 8.190 nan 0.000 0.468 137 A N 4.063 126.857 122.820 -0.044 0.000 2.282 137 A HA 0.722 5.042 4.320 0.000 0.000 0.324 137 A C 0.841 178.462 177.584 0.062 0.000 1.119 137 A CA -0.207 51.856 52.037 0.043 0.000 0.880 137 A CB 0.378 19.405 19.000 0.044 0.000 1.294 137 A HN 1.074 nan 8.150 nan 0.000 0.493 138 N N -2.065 116.676 118.700 0.070 0.000 2.782 138 N HA -0.137 4.603 4.740 0.000 0.000 0.251 138 N C -0.541 174.980 175.510 0.018 0.000 1.101 138 N CA 1.020 54.091 53.050 0.035 0.000 0.764 138 N CB -1.875 36.618 38.487 0.010 0.000 1.122 138 N HN 0.607 nan 8.380 nan 0.000 0.561 139 L N -0.068 121.160 121.223 0.007 0.000 2.482 139 L HA 0.251 4.591 4.340 0.000 0.000 0.273 139 L C -1.379 175.481 176.870 -0.017 0.000 1.228 139 L CA -1.383 53.452 54.840 -0.009 0.000 0.827 139 L CB -0.065 41.954 42.059 -0.066 0.000 1.099 139 L HN 0.036 nan 8.230 nan 0.000 0.494 140 P HA 0.012 nan 4.420 nan 0.000 0.263 140 P C -2.019 175.265 177.300 -0.026 0.000 1.195 140 P CA -0.783 62.311 63.100 -0.009 0.000 0.762 140 P CB 0.174 31.874 31.700 0.000 0.000 0.799 141 P HA -0.172 nan 4.420 nan 0.000 0.221 141 P C 1.152 178.438 177.300 -0.022 0.000 1.145 141 P CA 1.442 64.529 63.100 -0.021 0.000 0.795 141 P CB -0.117 31.586 31.700 0.005 0.000 0.775 142 S N -1.910 113.783 115.700 -0.011 0.000 2.524 142 S HA 0.054 4.525 4.470 0.000 0.000 0.216 142 S C 0.731 175.330 174.600 -0.002 0.000 0.987 142 S CA -0.356 57.843 58.200 -0.002 0.000 0.909 142 S CB -1.114 62.088 63.200 0.002 0.000 0.781 142 S HN -0.040 nan 8.310 nan 0.000 0.521 143 L N 4.321 125.536 121.223 -0.013 0.000 2.578 143 L HA 0.221 4.561 4.340 0.000 0.000 0.279 143 L C 0.677 177.546 176.870 -0.001 0.000 1.227 143 L CA 0.720 55.560 54.840 -0.001 0.000 0.900 143 L CB 0.323 42.382 42.059 -0.000 0.000 1.144 143 L HN 0.479 nan 8.230 nan 0.000 0.496 144 T N 1.134 115.707 114.554 0.030 0.000 2.902 144 T HA 0.265 4.615 4.350 0.000 0.000 0.280 144 T C 0.712 175.452 174.700 0.067 0.000 0.992 144 T CA -0.031 62.097 62.100 0.046 0.000 1.015 144 T CB 1.233 70.126 68.868 0.043 0.000 1.044 144 T HN 0.677 nan 8.240 nan 0.000 0.520 145 Q N 0.407 120.252 119.800 0.074 0.000 2.096 145 Q HA -0.213 4.127 4.340 0.000 0.000 0.204 145 Q C 2.212 178.280 176.000 0.113 0.000 0.982 145 Q CA 2.081 57.942 55.803 0.097 0.000 0.850 145 Q CB -0.514 28.262 28.738 0.064 0.000 0.901 145 Q HN 0.863 nan 8.270 nan 0.000 0.422 146 Q N -0.825 119.006 119.800 0.052 0.000 2.297 146 Q HA -0.158 4.182 4.340 0.000 0.000 0.204 146 Q C 1.828 177.858 176.000 0.050 0.000 0.962 146 Q CA 1.213 57.039 55.803 0.038 0.000 0.879 146 Q CB 0.120 28.865 28.738 0.013 0.000 0.947 146 Q HN 0.641 nan 8.270 nan 0.000 0.462 147 Q N -0.745 119.100 119.800 0.074 0.000 2.123 147 Q HA -0.085 4.255 4.340 0.000 0.000 0.196 147 Q C 1.762 177.828 176.000 0.109 0.000 0.958 147 Q CA 0.830 56.674 55.803 0.069 0.000 0.841 147 Q CB -0.074 28.703 28.738 0.064 0.000 0.915 147 Q HN 0.288 nan 8.270 nan 0.000 0.455 148 F N 2.446 122.380 119.950 -0.028 0.000 2.065 148 F HA -0.261 4.266 4.527 0.000 0.000 0.298 148 F C 2.192 177.982 175.800 -0.017 0.000 1.112 148 F CA 1.694 59.674 58.000 -0.034 0.000 1.212 148 F CB -0.246 38.718 39.000 -0.060 0.000 0.975 148 F HN 0.061 nan 8.300 nan 0.000 0.476 149 E N 0.148 120.317 120.200 -0.053 0.000 2.097 149 E HA -0.284 4.066 4.350 0.000 0.000 0.196 149 E C 2.162 178.682 176.600 -0.134 0.000 1.000 149 E CA 1.831 58.148 56.400 -0.137 0.000 0.804 149 E CB -0.241 29.453 29.700 -0.010 0.000 0.740 149 E HN 0.591 nan 8.360 nan 0.000 0.454 150 E N -0.030 120.126 120.200 -0.074 0.000 2.204 150 E HA -0.172 4.178 4.350 0.000 0.000 0.194 150 E C 2.000 178.544 176.600 -0.094 0.000 0.989 150 E CA 0.506 56.864 56.400 -0.070 0.000 0.824 150 E CB 0.027 29.705 29.700 -0.036 0.000 0.756 150 E HN 0.122 nan 8.360 nan 0.000 0.477 151 L N -0.364 120.802 121.223 -0.096 0.000 2.068 151 L HA -0.051 4.289 4.340 0.000 0.000 0.204 151 L C 2.021 178.869 176.870 -0.037 0.000 1.076 151 L CA 1.351 56.154 54.840 -0.062 0.000 0.753 151 L CB -0.176 41.868 42.059 -0.025 0.000 0.910 151 L HN -0.053 nan 8.230 nan 0.000 0.439 152 V N 0.478 120.305 119.914 -0.145 0.000 3.235 152 V HA -0.060 4.060 4.120 0.000 0.000 0.259 152 V C 2.731 178.895 176.094 0.116 0.000 1.133 152 V CA 1.179 63.478 62.300 -0.002 0.000 1.128 152 V CB -0.430 31.138 31.823 -0.425 0.000 0.757 152 V HN 0.607 nan 8.190 nan 0.000 0.469 153 R N 1.845 122.303 120.500 -0.070 0.000 2.081 153 R HA -0.081 4.259 4.340 0.000 0.000 0.235 153 R C -0.353 175.906 176.300 -0.069 0.000 1.131 153 R CA 1.808 57.877 56.100 -0.052 0.000 0.960 153 R CB -1.796 28.452 30.300 -0.087 0.000 0.856 153 R HN 0.430 nan 8.270 nan 0.000 0.436 154 P HA -0.148 nan 4.420 nan 0.000 0.223 154 P C 0.485 177.518 177.300 -0.444 0.000 1.144 154 P CA 1.136 63.992 63.100 -0.407 0.000 0.783 154 P CB -0.202 31.156 31.700 -0.569 0.000 0.771 155 F N -0.113 119.852 119.950 0.025 0.000 2.661 155 F HA 0.306 4.833 4.527 0.000 0.000 0.298 155 F C 1.684 177.452 175.800 -0.053 0.000 1.137 155 F CA 0.743 58.704 58.000 -0.064 0.000 1.454 155 F CB -0.274 38.606 39.000 -0.200 0.000 1.103 155 F HN 0.018 nan 8.300 nan 0.000 0.577 156 G N -0.961 107.972 108.800 0.222 0.000 2.350 156 G HA2 0.136 4.096 3.960 0.000 0.000 0.304 156 G HA3 0.136 4.096 3.960 0.000 0.000 0.304 156 G C -1.101 173.964 174.900 0.275 0.000 1.421 156 G CA -1.219 44.007 45.100 0.210 0.000 0.934 156 G HN -0.140 nan 8.290 nan 0.000 0.632 157 S N -0.445 115.346 115.700 0.153 0.000 2.552 157 S HA 0.366 4.836 4.470 0.000 0.000 0.289 157 S C 0.587 175.227 174.600 0.068 0.000 1.304 157 S CA 0.077 58.325 58.200 0.081 0.000 1.063 157 S CB 0.349 63.574 63.200 0.042 0.000 0.848 157 S HN 0.540 nan 8.310 nan 0.000 0.499 158 L N 2.689 123.887 121.223 -0.042 0.000 2.344 158 L HA 0.427 4.767 4.340 0.000 0.000 0.272 158 L C 1.365 178.195 176.870 -0.066 0.000 1.035 158 L CA -0.458 54.285 54.840 -0.161 0.000 0.807 158 L CB 0.915 42.841 42.059 -0.221 0.000 1.237 158 L HN 0.572 nan 8.230 nan 0.000 0.442 159 E N 1.074 121.238 120.200 -0.061 0.000 2.256 159 E HA 0.230 4.580 4.350 0.000 0.000 0.198 159 E C -0.068 176.546 176.600 0.023 0.000 0.908 159 E CA 0.588 56.986 56.400 -0.003 0.000 0.915 159 E CB 0.753 30.464 29.700 0.018 0.000 0.890 159 E HN 0.480 nan 8.360 nan 0.000 0.484 160 R N -1.069 119.458 120.500 0.044 0.000 2.707 160 R HA 0.517 4.857 4.340 0.000 0.000 0.272 160 R C -1.194 175.213 176.300 0.178 0.000 1.011 160 R CA -0.526 55.672 56.100 0.163 0.000 0.893 160 R CB 2.287 32.746 30.300 0.265 0.000 1.233 160 R HN 0.037 nan 8.270 nan 0.000 0.464 161 C N 3.470 122.967 119.300 0.329 0.000 2.968 161 C HA 0.634 5.094 4.460 0.000 0.000 0.389 161 C C -1.867 173.427 174.990 0.505 0.000 1.068 161 C CA -0.769 58.410 59.018 0.268 0.000 1.272 161 C CB -0.250 27.539 27.740 0.082 0.000 1.711 161 C HN 0.813 nan 8.230 nan 0.000 0.501 162 F N 5.070 125.256 119.950 0.394 0.000 2.596 162 F HA 0.791 5.318 4.527 0.000 0.000 0.311 162 F C -1.315 174.541 175.800 0.094 0.000 1.116 162 F CA -1.260 56.913 58.000 0.287 0.000 0.957 162 F CB 0.456 39.604 39.000 0.246 0.000 1.250 162 F HN 0.290 nan 8.300 nan 0.000 0.444 163 L N 2.728 123.871 121.223 -0.133 0.000 2.466 163 L HA 0.572 4.912 4.340 0.000 0.000 0.257 163 L C -0.208 176.381 176.870 -0.468 0.000 1.189 163 L CA -0.846 53.612 54.840 -0.636 0.000 0.813 163 L CB 1.525 43.055 42.059 -0.881 0.000 1.118 163 L HN 0.654 nan 8.230 nan 0.000 0.471 164 V N 2.452 121.968 119.914 -0.663 0.000 2.378 164 V HA 0.375 4.495 4.120 0.000 0.000 0.288 164 V C -0.666 175.042 176.094 -0.643 0.000 1.016 164 V CA -0.656 61.345 62.300 -0.498 0.000 0.840 164 V CB 1.127 32.701 31.823 -0.415 0.000 0.994 164 V HN 0.507 nan 8.190 nan 0.000 0.431 165 Y N 1.697 121.856 120.300 -0.236 0.000 2.534 165 Y HA 0.552 5.102 4.550 0.000 0.000 0.329 165 Y C 0.964 176.809 175.900 -0.091 0.000 1.154 165 Y CA -0.808 57.183 58.100 -0.181 0.000 1.192 165 Y CB 1.301 39.706 38.460 -0.091 0.000 1.275 165 Y HN 0.569 nan 8.280 nan 0.000 0.491 166 S N 0.885 116.651 115.700 0.108 0.000 2.564 166 S HA 0.040 4.510 4.470 0.000 0.000 0.278 166 S C 0.872 175.530 174.600 0.097 0.000 1.333 166 S CA -0.587 57.669 58.200 0.094 0.000 1.048 166 S CB 0.664 63.899 63.200 0.058 0.000 0.900 166 S HN 0.724 nan 8.310 nan 0.000 0.505 167 E N 4.290 124.528 120.200 0.063 0.000 2.051 167 E HA -0.178 4.172 4.350 0.000 0.000 0.192 167 E C 2.103 178.701 176.600 -0.003 0.000 0.991 167 E CA 1.554 57.960 56.400 0.010 0.000 0.799 167 E CB -0.222 29.437 29.700 -0.069 0.000 0.748 167 E HN 0.849 nan 8.360 nan 0.000 0.449 168 R N 0.863 121.361 120.500 -0.003 0.000 2.078 168 R HA -0.065 4.275 4.340 0.000 0.000 0.224 168 R C 2.735 179.035 176.300 -0.000 0.000 1.149 168 R CA 1.949 58.047 56.100 -0.003 0.000 0.916 168 R CB -1.717 28.584 30.300 0.003 0.000 0.821 168 R HN 0.206 nan 8.270 nan 0.000 0.434 169 T N -1.976 112.586 114.554 0.013 0.000 2.665 169 T HA -0.091 4.259 4.350 0.000 0.000 0.268 169 T C 1.810 176.508 174.700 -0.004 0.000 1.035 169 T CA 1.729 63.836 62.100 0.012 0.000 1.151 169 T CB -0.864 68.022 68.868 0.031 0.000 0.862 169 T HN 0.716 nan 8.240 nan 0.000 0.438 170 G N 0.531 109.330 108.800 -0.003 0.000 2.157 170 G HA2 -0.187 3.773 3.960 0.000 0.000 0.248 170 G HA3 -0.187 3.773 3.960 0.000 0.000 0.248 170 G C -0.113 174.784 174.900 -0.005 0.000 0.979 170 G CA 0.124 45.187 45.100 -0.063 0.000 0.650 170 G HN 0.760 nan 8.290 nan 0.000 0.529 171 Q N 0.745 120.593 119.800 0.080 0.000 2.243 171 Q HA 0.503 4.843 4.340 0.000 0.000 0.252 171 Q C 0.581 176.671 176.000 0.150 0.000 0.909 171 Q CA 0.056 55.935 55.803 0.126 0.000 0.922 171 Q CB 1.690 30.466 28.738 0.065 0.000 1.215 171 Q HN 0.430 nan 8.270 nan 0.000 0.427 172 S N 2.072 117.852 115.700 0.133 0.000 2.593 172 S HA -0.070 4.400 4.470 0.000 0.000 0.300 172 S C 0.886 175.339 174.600 -0.245 0.000 1.267 172 S CA 0.162 58.239 58.200 -0.206 0.000 1.065 172 S CB 0.302 63.358 63.200 -0.241 0.000 0.807 172 S HN 0.429 nan 8.310 nan 0.000 0.499 173 K N 3.507 123.608 120.400 -0.499 0.000 2.525 173 K HA 0.070 4.390 4.320 0.000 0.000 0.192 173 K C 1.405 177.807 176.600 -0.330 0.000 1.029 173 K CA 0.619 56.568 56.287 -0.562 0.000 1.029 173 K CB -0.417 31.359 32.500 -1.206 0.000 0.814 173 K HN 1.064 nan 8.250 nan 0.000 0.503 174 G N 1.638 110.234 108.800 -0.341 0.000 2.136 174 G HA2 -0.282 3.678 3.960 0.000 0.000 0.242 174 G HA3 -0.282 3.678 3.960 0.000 0.000 0.242 174 G C -0.268 174.547 174.900 -0.142 0.000 0.989 174 G CA 0.706 45.708 45.100 -0.163 0.000 0.682 174 G HN 0.476 nan 8.290 nan 0.000 0.522 175 Y N -2.843 117.268 120.300 -0.315 0.000 2.638 175 Y HA 0.757 5.307 4.550 0.000 0.000 0.335 175 Y C 0.229 175.764 175.900 -0.607 0.000 1.155 175 Y CA -0.935 56.925 58.100 -0.400 0.000 1.046 175 Y CB 0.924 39.201 38.460 -0.305 0.000 1.303 175 Y HN 0.937 nan 8.280 nan 0.000 0.460 176 G N 0.579 109.079 108.800 -0.500 0.000 2.649 176 G HA2 0.644 4.604 3.960 0.000 0.000 0.290 176 G HA3 0.644 4.604 3.960 0.000 0.000 0.290 176 G C -2.515 172.079 174.900 -0.511 0.000 1.426 176 G CA -1.108 43.583 45.100 -0.681 0.000 0.794 176 G HN 0.545 nan 8.290 nan 0.000 0.483 177 F N -0.087 119.664 119.950 -0.331 0.000 2.546 177 F HA 0.779 5.306 4.527 0.000 0.000 0.320 177 F C 0.445 176.145 175.800 -0.167 0.000 1.076 177 F CA -0.625 57.193 58.000 -0.304 0.000 0.928 177 F CB 2.922 41.503 39.000 -0.698 0.000 1.189 177 F HN 0.693 nan 8.300 nan 0.000 0.465 178 A N 2.225 125.069 122.820 0.040 0.000 2.381 178 A HA 0.625 4.945 4.320 0.000 0.000 0.299 178 A C -1.361 176.160 177.584 -0.104 0.000 1.049 178 A CA -0.558 51.408 52.037 -0.120 0.000 0.715 178 A CB 1.417 20.259 19.000 -0.263 0.000 1.222 178 A HN 0.780 nan 8.150 nan 0.000 0.428 179 E N 2.160 122.278 120.200 -0.137 0.000 2.165 179 E HA 0.593 4.943 4.350 0.000 0.000 0.266 179 E C -1.423 175.065 176.600 -0.188 0.000 0.889 179 E CA -0.375 56.010 56.400 -0.026 0.000 0.756 179 E CB 0.915 30.667 29.700 0.088 0.000 1.131 179 E HN 0.621 nan 8.360 nan 0.000 0.411 180 Y N 2.615 122.938 120.300 0.040 0.000 2.418 180 Y HA 0.170 4.720 4.550 0.000 0.000 0.327 180 Y C 1.539 177.452 175.900 0.021 0.000 1.309 180 Y CA -0.596 57.519 58.100 0.025 0.000 1.423 180 Y CB 0.705 39.175 38.460 0.017 0.000 1.423 180 Y HN 0.534 nan 8.280 nan 0.000 0.532 181 M N -0.367 119.331 119.600 0.162 0.000 2.447 181 M HA 0.084 4.565 4.480 0.000 0.000 0.264 181 M C -0.241 176.076 176.300 0.028 0.000 1.095 181 M CA 1.074 56.404 55.300 0.050 0.000 1.125 181 M CB -0.155 32.438 32.600 -0.010 0.000 1.389 181 M HN 0.281 nan 8.290 nan 0.000 0.459 182 K N 0.840 121.287 120.400 0.078 0.000 2.324 182 K HA 0.348 4.668 4.320 0.000 0.000 0.253 182 K C 0.445 177.083 176.600 0.063 0.000 0.932 182 K CA -0.286 56.016 56.287 0.025 0.000 0.799 182 K CB 2.040 34.530 32.500 -0.017 0.000 1.154 182 K HN -0.137 nan 8.250 nan 0.000 0.425 183 K N 0.889 121.324 120.400 0.058 0.000 2.211 183 K HA -0.153 4.167 4.320 0.000 0.000 0.203 183 K C 0.488 177.133 176.600 0.076 0.000 1.050 183 K CA 1.402 57.763 56.287 0.124 0.000 0.945 183 K CB 0.235 32.781 32.500 0.076 0.000 0.732 183 K HN 0.522 nan 8.250 nan 0.000 0.451 184 D N -0.142 120.259 120.400 0.001 0.000 2.133 184 D HA -0.130 4.510 4.640 0.000 0.000 0.195 184 D C 1.711 177.953 176.300 -0.097 0.000 0.997 184 D CA 1.470 55.450 54.000 -0.034 0.000 0.840 184 D CB 0.138 40.912 40.800 -0.043 0.000 0.947 184 D HN 0.015 nan 8.370 nan 0.000 0.452 185 S N -0.653 114.945 115.700 -0.169 0.000 2.371 185 S HA -0.026 4.444 4.470 0.000 0.000 0.224 185 S C 2.046 176.207 174.600 -0.731 0.000 1.029 185 S CA 0.760 58.731 58.200 -0.381 0.000 0.978 185 S CB -0.248 62.726 63.200 -0.376 0.000 0.833 185 S HN 0.391 nan 8.310 nan 0.000 0.466 186 A N 1.718 124.150 122.820 -0.647 0.000 1.978 186 A HA 0.012 4.332 4.320 0.000 0.000 0.220 186 A C 2.283 179.572 177.584 -0.492 0.000 1.170 186 A CA 1.781 53.463 52.037 -0.592 0.000 0.636 186 A CB -0.986 17.922 19.000 -0.153 0.000 0.810 186 A HN 0.508 nan 8.150 nan 0.000 0.448 187 A N -0.247 122.455 122.820 -0.197 0.000 1.841 187 A HA -0.138 4.182 4.320 0.000 0.000 0.214 187 A C 2.229 179.678 177.584 -0.225 0.000 1.195 187 A CA 1.468 53.461 52.037 -0.075 0.000 0.611 187 A CB -0.533 18.492 19.000 0.042 0.000 0.835 187 A HN 0.527 nan 8.150 nan 0.000 0.443 188 R N -0.503 119.851 120.500 -0.243 0.000 2.094 188 R HA -0.198 4.142 4.340 0.000 0.000 0.239 188 R C 2.515 178.494 176.300 -0.535 0.000 1.137 188 R CA 1.494 57.451 56.100 -0.238 0.000 0.943 188 R CB -0.609 29.644 30.300 -0.079 0.000 0.850 188 R HN 0.536 nan 8.270 nan 0.000 0.433 189 A N 1.665 123.937 122.820 -0.913 0.000 1.851 189 A HA -0.268 4.052 4.320 0.000 0.000 0.216 189 A C 2.098 179.183 177.584 -0.832 0.000 1.195 189 A CA 1.910 53.061 52.037 -1.477 0.000 0.622 189 A CB -0.581 17.748 19.000 -1.119 0.000 0.831 189 A HN 0.350 nan 8.150 nan 0.000 0.444 190 K N -0.031 119.999 120.400 -0.615 0.000 2.152 190 K HA -0.178 4.142 4.320 0.000 0.000 0.206 190 K C 2.214 178.608 176.600 -0.343 0.000 1.048 190 K CA 1.978 57.972 56.287 -0.489 0.000 0.933 190 K CB -0.224 31.952 32.500 -0.540 0.000 0.721 190 K HN 0.518 nan 8.250 nan 0.000 0.447 191 S N 0.398 115.915 115.700 -0.305 0.000 2.357 191 S HA -0.124 4.346 4.470 0.000 0.000 0.221 191 S C 1.383 175.876 174.600 -0.178 0.000 1.031 191 S CA 1.546 59.633 58.200 -0.189 0.000 0.982 191 S CB -0.314 62.804 63.200 -0.136 0.000 0.853 191 S HN 0.390 nan 8.310 nan 0.000 0.458 192 D N 0.819 121.073 120.400 -0.244 0.000 2.269 192 D HA 0.143 4.783 4.640 0.000 0.000 0.208 192 D C 1.770 178.001 176.300 -0.116 0.000 0.963 192 D CA 0.732 54.655 54.000 -0.129 0.000 0.864 192 D CB -0.044 40.747 40.800 -0.015 0.000 0.936 192 D HN 0.412 nan 8.370 nan 0.000 0.505 193 L N -0.412 120.672 121.223 -0.231 0.000 2.357 193 L HA 0.161 4.501 4.340 0.000 0.000 0.211 193 L C 0.544 177.338 176.870 -0.128 0.000 1.075 193 L CA -0.294 54.451 54.840 -0.159 0.000 0.830 193 L CB 0.046 41.976 42.059 -0.215 0.000 0.996 193 L HN 0.047 nan 8.230 nan 0.000 0.467 194 L N 1.273 122.397 121.223 -0.164 0.000 2.534 194 L HA 0.230 4.570 4.340 0.000 0.000 0.271 194 L C 1.112 177.955 176.870 -0.044 0.000 1.178 194 L CA 1.298 56.065 54.840 -0.122 0.000 0.907 194 L CB 0.364 42.344 42.059 -0.132 0.000 1.164 194 L HN 0.353 nan 8.230 nan 0.000 0.482 195 G N 2.951 111.749 108.800 -0.004 0.000 2.284 195 G HA2 -0.361 3.599 3.960 0.000 0.000 0.247 195 G HA3 -0.361 3.599 3.960 0.000 0.000 0.247 195 G C 0.655 175.558 174.900 0.005 0.000 1.012 195 G CA 0.387 45.494 45.100 0.011 0.000 0.618 195 G HN 0.823 nan 8.290 nan 0.000 0.521 196 K N 2.354 122.752 120.400 -0.005 0.000 2.550 196 K HA 0.216 4.536 4.320 0.000 0.000 0.280 196 K C -2.142 174.465 176.600 0.012 0.000 0.987 196 K CA -0.277 56.015 56.287 0.007 0.000 1.048 196 K CB 0.558 33.067 32.500 0.015 0.000 0.879 196 K HN 0.200 nan 8.250 nan 0.000 0.491 197 P HA 0.209 nan 4.420 nan 0.000 0.294 197 P C -1.069 176.242 177.300 0.017 0.000 1.294 197 P CA -0.309 62.799 63.100 0.014 0.000 0.827 197 P CB 0.931 32.638 31.700 0.012 0.000 0.992 198 L N 2.782 124.016 121.223 0.017 0.000 2.372 198 L HA 0.461 4.801 4.340 0.000 0.000 0.274 198 L C 0.966 177.844 176.870 0.014 0.000 0.988 198 L CA 0.010 54.862 54.840 0.021 0.000 0.833 198 L CB 1.314 43.391 42.059 0.030 0.000 1.236 198 L HN 0.710 nan 8.230 nan 0.000 0.410 199 G N 5.938 114.745 108.800 0.012 0.000 2.614 199 G HA2 -0.289 3.671 3.960 0.000 0.000 0.303 199 G HA3 -0.289 3.671 3.960 0.000 0.000 0.303 199 G C -1.817 173.087 174.900 0.006 0.000 1.270 199 G CA 0.266 45.370 45.100 0.008 0.000 0.988 199 G HN 0.581 nan 8.290 nan 0.000 0.551 200 P HA 0.235 nan 4.420 nan 0.000 0.253 200 P C 0.376 177.675 177.300 -0.001 0.000 1.260 200 P CA 0.454 63.555 63.100 0.002 0.000 0.800 200 P CB 0.222 31.922 31.700 0.000 0.000 1.162 201 R N -0.635 119.865 120.500 -0.000 0.000 2.668 201 R HA 0.576 4.916 4.340 0.000 0.000 0.279 201 R C -0.234 176.066 176.300 -0.001 0.000 0.976 201 R CA -0.326 55.772 56.100 -0.004 0.000 0.978 201 R CB 0.681 30.980 30.300 -0.001 0.000 1.133 201 R HN -0.173 nan 8.270 nan 0.000 0.484 202 T N 2.818 117.367 114.554 -0.008 0.000 2.786 202 T HA 0.377 4.727 4.350 0.000 0.000 0.283 202 T C 0.460 175.166 174.700 0.010 0.000 0.992 202 T CA -0.620 61.480 62.100 0.000 0.000 0.954 202 T CB 0.753 69.620 68.868 -0.001 0.000 0.934 202 T HN 0.226 nan 8.240 nan 0.000 0.440 203 L N 3.373 124.606 121.223 0.016 0.000 2.514 203 L HA 0.194 4.534 4.340 0.000 0.000 0.280 203 L C -0.361 176.540 176.870 0.051 0.000 1.223 203 L CA -0.227 54.625 54.840 0.020 0.000 0.864 203 L CB 0.033 42.092 42.059 -0.001 0.000 1.118 203 L HN 0.618 nan 8.230 nan 0.000 0.494 204 Y N 3.056 123.313 120.300 -0.073 0.000 2.338 204 Y HA 0.507 5.057 4.550 0.000 0.000 0.328 204 Y C -0.609 175.239 175.900 -0.086 0.000 0.965 204 Y CA -0.963 57.085 58.100 -0.087 0.000 1.208 204 Y CB 1.189 39.580 38.460 -0.116 0.000 1.132 204 Y HN 0.214 nan 8.280 nan 0.000 0.469 205 V N 6.643 126.030 119.914 -0.879 0.000 2.532 205 V HA 0.476 4.597 4.120 0.000 0.000 0.295 205 V C -0.747 174.808 176.094 -0.900 0.000 1.041 205 V CA -0.624 61.239 62.300 -0.730 0.000 0.926 205 V CB 1.355 32.886 31.823 -0.487 0.000 0.992 205 V HN 0.890 nan 8.190 nan 0.000 0.457 206 H N 1.188 119.849 119.070 -0.682 0.000 3.038 206 H HA 0.451 5.007 4.556 0.000 0.000 0.362 206 H C -1.751 173.457 175.328 -0.200 0.000 1.167 206 H CA -0.917 54.896 56.048 -0.391 0.000 1.197 206 H CB 0.928 30.579 29.762 -0.184 0.000 1.840 206 H HN 0.578 nan 8.280 nan 0.000 0.540 207 W N 3.414 124.480 121.300 -0.390 0.000 2.253 207 W HA 0.329 4.989 4.660 0.000 0.000 0.322 207 W C -0.241 175.973 176.519 -0.509 0.000 1.342 207 W CA -0.003 57.140 57.345 -0.337 0.000 1.218 207 W CB 1.451 30.805 29.460 -0.176 0.000 1.205 207 W HN 0.546 nan 8.180 nan 0.000 0.551 208 T N 3.309 117.891 114.554 0.047 0.000 2.807 208 T HA 0.044 4.394 4.350 0.000 0.000 0.279 208 T C 0.543 175.338 174.700 0.158 0.000 0.993 208 T CA -0.749 61.388 62.100 0.061 0.000 0.970 208 T CB 1.812 70.790 68.868 0.183 0.000 0.950 208 T HN 0.334 nan 8.240 nan 0.000 0.441 209 D N 2.700 123.166 120.400 0.110 0.000 2.117 209 D HA -0.037 4.603 4.640 0.000 0.000 0.197 209 D C 1.621 177.971 176.300 0.084 0.000 0.987 209 D CA 1.489 55.535 54.000 0.076 0.000 0.829 209 D CB -0.162 40.670 40.800 0.055 0.000 0.961 209 D HN 0.911 nan 8.370 nan 0.000 0.460 210 A N -0.940 121.942 122.820 0.103 0.000 2.822 210 A HA -0.051 4.269 4.320 0.000 0.000 0.287 210 A C 1.304 178.928 177.584 0.066 0.000 1.479 210 A CA 1.614 53.700 52.037 0.081 0.000 0.779 210 A CB -2.123 16.916 19.000 0.065 0.000 1.022 210 A HN 0.854 nan 8.150 nan 0.000 0.532 211 G N -1.853 106.992 108.800 0.076 0.000 2.305 211 G HA2 -0.010 3.950 3.960 0.000 0.000 0.287 211 G HA3 -0.010 3.950 3.960 0.000 0.000 0.287 211 G C -0.250 174.723 174.900 0.123 0.000 1.036 211 G CA 1.296 46.458 45.100 0.103 0.000 0.887 211 G HN 2.228 nan 8.290 nan 0.000 0.505 212 Q N -0.703 119.162 119.800 0.109 0.000 2.333 212 Q HA 0.768 5.108 4.340 0.000 0.000 0.267 212 Q C -0.051 176.028 176.000 0.132 0.000 1.012 212 Q CA -0.990 54.882 55.803 0.115 0.000 0.824 212 Q CB 1.759 30.546 28.738 0.083 0.000 1.290 212 Q HN 0.464 nan 8.270 nan 0.000 0.449 213 L N 0.412 121.745 121.223 0.183 0.000 2.341 213 L HA 0.778 5.118 4.340 0.000 0.000 0.278 213 L C 0.154 177.190 176.870 0.277 0.000 1.005 213 L CA -1.073 53.862 54.840 0.159 0.000 0.818 213 L CB 1.619 43.703 42.059 0.042 0.000 1.259 213 L HN 0.790 nan 8.230 nan 0.000 0.418 214 T N -1.338 113.304 114.554 0.148 0.000 2.810 214 T HA 0.391 4.741 4.350 0.000 0.000 0.277 214 T C -1.936 172.693 174.700 -0.120 0.000 0.973 214 T CA -1.735 60.462 62.100 0.161 0.000 0.949 214 T CB 1.340 70.269 68.868 0.102 0.000 1.075 214 T HN 0.370 nan 8.240 nan 0.000 0.537 215 P HA 0.087 nan 4.420 nan 0.000 0.222 215 P C 1.416 178.680 177.300 -0.059 0.000 1.147 215 P CA 0.990 63.916 63.100 -0.290 0.000 0.790 215 P CB -0.324 31.297 31.700 -0.131 0.000 0.780 216 A N -0.499 122.315 122.820 -0.010 0.000 1.898 216 A HA -0.128 4.192 4.320 0.000 0.000 0.216 216 A C 1.747 179.378 177.584 0.079 0.000 1.181 216 A CA 1.378 53.436 52.037 0.036 0.000 0.620 216 A CB -1.361 17.653 19.000 0.024 0.000 0.819 216 A HN 0.060 nan 8.150 nan 0.000 0.442 217 L N -0.167 121.082 121.223 0.044 0.000 2.478 217 L HA 0.090 4.430 4.340 0.000 0.000 0.223 217 L C 2.117 179.023 176.870 0.061 0.000 1.140 217 L CA 0.728 55.606 54.840 0.063 0.000 0.842 217 L CB -1.311 40.786 42.059 0.064 0.000 0.953 217 L HN 0.353 nan 8.230 nan 0.000 0.452 218 L N -0.990 120.223 121.223 -0.017 0.000 2.201 218 L HA -0.123 4.217 4.340 0.000 0.000 0.212 218 L C 0.717 177.601 176.870 0.023 0.000 1.105 218 L CA 0.594 55.404 54.840 -0.051 0.000 0.775 218 L CB -0.391 41.510 42.059 -0.263 0.000 0.913 218 L HN 0.311 nan 8.230 nan 0.000 0.440 219 H N 0.177 119.293 119.070 0.078 0.000 2.782 219 H HA 0.119 4.675 4.556 0.000 0.000 0.285 219 H C 0.200 175.593 175.328 0.108 0.000 1.093 219 H CA -0.229 55.872 56.048 0.088 0.000 1.410 219 H CB 1.333 31.102 29.762 0.012 0.000 1.439 219 H HN -0.006 nan 8.280 nan 0.000 0.469 220 S N 2.080 117.904 115.700 0.206 0.000 2.576 220 S HA 0.039 4.509 4.470 0.000 0.000 0.272 220 S C 1.321 176.081 174.600 0.266 0.000 1.352 220 S CA -0.204 58.099 58.200 0.173 0.000 1.021 220 S CB 0.635 63.905 63.200 0.116 0.000 0.887 220 S HN 0.687 nan 8.310 nan 0.000 0.542 221 R N 0.588 121.213 120.500 0.208 0.000 2.419 221 R HA 0.327 4.667 4.340 0.000 0.000 0.235 221 R C -0.360 176.090 176.300 0.251 0.000 0.899 221 R CA 0.013 56.246 56.100 0.222 0.000 1.048 221 R CB 0.358 30.755 30.300 0.161 0.000 1.182 221 R HN 0.477 nan 8.270 nan 0.000 0.544 222 C N 1.156 120.568 119.300 0.187 0.000 2.358 222 C HA 0.572 5.032 4.460 0.000 0.000 0.342 222 C C -0.131 174.936 174.990 0.128 0.000 1.234 222 C CA -0.797 58.306 59.018 0.141 0.000 1.969 222 C CB 0.615 28.370 27.740 0.024 0.000 2.346 222 C HN 0.319 nan 8.230 nan 0.000 0.525 223 L N 1.548 122.838 121.223 0.112 0.000 2.301 223 L HA 0.662 5.002 4.340 0.000 0.000 0.264 223 L C -0.548 176.344 176.870 0.036 0.000 1.016 223 L CA -0.404 54.445 54.840 0.015 0.000 0.821 223 L CB 1.764 43.822 42.059 -0.001 0.000 1.346 223 L HN 0.671 nan 8.230 nan 0.000 0.429 224 C N 2.008 121.300 119.300 -0.013 0.000 2.364 224 C HA 0.655 5.115 4.460 0.000 0.000 0.324 224 C C -0.370 174.628 174.990 0.013 0.000 1.234 224 C CA -0.391 58.633 59.018 0.010 0.000 1.417 224 C CB 0.896 28.588 27.740 -0.079 0.000 2.101 224 C HN 0.485 nan 8.230 nan 0.000 0.466 225 V N 8.069 128.030 119.914 0.079 0.000 2.350 225 V HA 0.468 4.588 4.120 0.000 0.000 0.276 225 V C 0.032 176.181 176.094 0.092 0.000 1.028 225 V CA 0.136 62.470 62.300 0.057 0.000 0.860 225 V CB 1.223 33.082 31.823 0.060 0.000 0.990 225 V HN 0.979 nan 8.190 nan 0.000 0.453 226 D N 4.402 124.826 120.400 0.040 0.000 2.801 226 D HA 0.470 5.110 4.640 0.000 0.000 0.277 226 D C 0.233 176.534 176.300 0.002 0.000 1.125 226 D CA -1.009 53.028 54.000 0.062 0.000 1.102 226 D CB 1.101 41.920 40.800 0.032 0.000 1.400 226 D HN 0.065 nan 8.370 nan 0.000 0.601 227 R N -1.397 119.107 120.500 0.006 0.000 3.936 227 R HA -0.096 4.244 4.340 0.000 0.000 0.366 227 R C -0.631 175.624 176.300 -0.075 0.000 1.158 227 R CA 0.242 56.331 56.100 -0.018 0.000 0.969 227 R CB -2.487 27.806 30.300 -0.011 0.000 1.504 227 R HN 0.536 nan 8.270 nan 0.000 0.538 228 L N 1.540 122.704 121.223 -0.098 0.000 2.456 228 L HA 0.225 4.565 4.340 0.000 0.000 0.272 228 L C -1.283 175.481 176.870 -0.176 0.000 1.189 228 L CA -1.584 53.099 54.840 -0.261 0.000 0.846 228 L CB 0.107 42.036 42.059 -0.217 0.000 1.111 228 L HN -0.071 nan 8.230 nan 0.000 0.475 229 P HA 0.113 nan 4.420 nan 0.000 0.270 229 P C -2.514 174.836 177.300 0.083 0.000 1.223 229 P CA -1.132 61.943 63.100 -0.042 0.000 0.785 229 P CB -0.373 31.328 31.700 0.002 0.000 0.923 230 P HA 0.040 nan 4.420 nan 0.000 0.265 230 P C 1.095 178.458 177.300 0.104 0.000 1.193 230 P CA 1.255 64.400 63.100 0.074 0.000 0.765 230 P CB -0.074 31.653 31.700 0.046 0.000 0.823 231 G N 2.561 111.415 108.800 0.090 0.000 2.196 231 G HA2 -0.315 3.645 3.960 0.000 0.000 0.268 231 G HA3 -0.315 3.645 3.960 0.000 0.000 0.268 231 G C 0.178 175.129 174.900 0.084 0.000 0.975 231 G CA 0.147 45.285 45.100 0.064 0.000 0.648 231 G HN 0.619 nan 8.290 nan 0.000 0.538 232 F N 1.105 121.043 119.950 -0.020 0.000 2.563 232 F HA 0.543 5.070 4.527 0.000 0.000 0.363 232 F C 0.281 176.063 175.800 -0.030 0.000 1.123 232 F CA -0.280 57.706 58.000 -0.022 0.000 1.307 232 F CB 0.662 39.651 39.000 -0.017 0.000 1.115 232 F HN -0.014 nan 8.300 nan 0.000 0.592 233 N N 5.154 123.250 118.700 -1.007 0.000 2.791 233 N HA 0.157 4.897 4.740 0.000 0.000 0.265 233 N C -1.852 173.188 175.510 -0.783 0.000 1.580 233 N CA -0.266 52.365 53.050 -0.699 0.000 0.809 233 N CB 0.188 38.478 38.487 -0.328 0.000 1.178 233 N HN 0.708 nan 8.380 nan 0.000 0.499 234 D N 0.880 120.689 120.400 -0.985 0.000 2.502 234 D HA 0.173 4.813 4.640 0.000 0.000 0.249 234 D C 1.559 177.742 176.300 -0.196 0.000 1.092 234 D CA -0.421 53.336 54.000 -0.405 0.000 0.839 234 D CB 3.075 43.743 40.800 -0.220 0.000 1.264 234 D HN -0.013 nan 8.370 nan 0.000 0.511 235 V N 2.326 122.152 119.914 -0.147 0.000 2.343 235 V HA -0.210 3.910 4.120 0.000 0.000 0.247 235 V C 1.182 177.233 176.094 -0.071 0.000 1.051 235 V CA 1.703 63.942 62.300 -0.102 0.000 1.036 235 V CB -0.262 31.493 31.823 -0.113 0.000 0.654 235 V HN 0.463 nan 8.190 nan 0.000 0.451 236 D N 0.066 120.423 120.400 -0.072 0.000 2.490 236 D HA 0.237 4.877 4.640 0.000 0.000 0.244 236 D C 2.198 178.490 176.300 -0.013 0.000 0.979 236 D CA 1.096 55.068 54.000 -0.047 0.000 0.924 236 D CB -0.397 40.370 40.800 -0.055 0.000 1.075 236 D HN 0.316 nan 8.370 nan 0.000 0.488 237 A N 1.081 123.896 122.820 -0.008 0.000 1.851 237 A HA -0.158 4.162 4.320 0.000 0.000 0.216 237 A C 2.150 179.782 177.584 0.081 0.000 1.195 237 A CA 1.172 53.230 52.037 0.035 0.000 0.622 237 A CB -1.105 17.924 19.000 0.048 0.000 0.831 237 A HN 0.261 nan 8.150 nan 0.000 0.444 238 L N -0.397 120.914 121.223 0.147 0.000 1.990 238 L HA -0.295 4.045 4.340 0.000 0.000 0.213 238 L C 2.575 179.499 176.870 0.090 0.000 1.072 238 L CA 2.316 57.260 54.840 0.174 0.000 0.755 238 L CB -0.411 41.818 42.059 0.283 0.000 0.889 238 L HN 0.527 nan 8.230 nan 0.000 0.432 239 c N -0.825 117.805 118.600 0.050 0.000 2.419 239 c HA -0.105 4.465 4.570 0.000 0.000 0.281 239 c C 2.791 176.896 174.090 0.025 0.000 1.336 239 c CA 0.894 57.233 56.329 0.016 0.000 1.770 239 c CB -1.143 41.347 42.510 -0.034 0.000 1.929 239 c HN 0.561 nan 8.230 nan 0.000 0.509 240 R N 2.005 122.522 120.500 0.028 0.000 2.093 240 R HA 0.071 4.411 4.340 0.000 0.000 0.224 240 R C 2.099 178.426 176.300 0.045 0.000 1.101 240 R CA 1.918 58.035 56.100 0.028 0.000 0.979 240 R CB -0.772 29.540 30.300 0.019 0.000 0.877 240 R HN 0.335 nan 8.270 nan 0.000 0.441 241 A N 0.919 123.772 122.820 0.055 0.000 1.883 241 A HA -0.081 4.239 4.320 0.000 0.000 0.217 241 A C 2.084 179.711 177.584 0.072 0.000 1.186 241 A CA 1.602 53.673 52.037 0.057 0.000 0.624 241 A CB -0.706 18.329 19.000 0.059 0.000 0.822 241 A HN 0.365 nan 8.150 nan 0.000 0.444 242 L N 0.012 121.289 121.223 0.090 0.000 2.622 242 L HA -0.008 4.332 4.340 0.000 0.000 0.233 242 L C 1.593 178.583 176.870 0.200 0.000 1.156 242 L CA 0.597 55.524 54.840 0.144 0.000 0.866 242 L CB -0.040 42.118 42.059 0.165 0.000 0.980 242 L HN 0.229 nan 8.230 nan 0.000 0.448 243 S N -0.371 115.409 115.700 0.134 0.000 2.540 243 S HA 0.200 4.670 4.470 0.000 0.000 0.218 243 S C 1.938 176.599 174.600 0.102 0.000 0.977 243 S CA 0.339 58.623 58.200 0.140 0.000 0.918 243 S CB 0.470 63.718 63.200 0.080 0.000 0.806 243 S HN 0.393 nan 8.310 nan 0.000 0.496 244 A N 0.888 123.758 122.820 0.083 0.000 2.272 244 A HA 0.062 4.382 4.320 0.000 0.000 0.213 244 A C 1.440 179.043 177.584 0.032 0.000 1.183 244 A CA 1.141 53.207 52.037 0.048 0.000 0.719 244 A CB -0.354 18.671 19.000 0.042 0.000 0.771 244 A HN 0.386 nan 8.150 nan 0.000 0.484 245 V N -3.026 116.921 119.914 0.054 0.000 3.155 245 V HA 0.224 4.344 4.120 0.000 0.000 0.225 245 V C 0.189 176.139 176.094 -0.239 0.000 1.462 245 V CA 0.376 62.661 62.300 -0.025 0.000 1.270 245 V CB -0.233 31.671 31.823 0.135 0.000 1.112 245 V HN 0.565 nan 8.190 nan 0.000 0.479 246 H N -1.136 118.005 119.070 0.118 0.000 3.017 246 H HA 0.691 5.247 4.556 0.000 0.000 0.346 246 H C -0.803 174.679 175.328 0.256 0.000 1.286 246 H CA -0.290 55.860 56.048 0.170 0.000 1.120 246 H CB 1.762 31.633 29.762 0.181 0.000 1.860 246 H HN 0.055 nan 8.280 nan 0.000 0.542 247 S N 2.720 118.603 115.700 0.305 0.000 2.508 247 S HA 0.340 4.810 4.470 0.000 0.000 0.284 247 S C -2.485 172.110 174.600 -0.009 0.000 1.192 247 S CA -1.260 57.030 58.200 0.149 0.000 1.070 247 S CB 0.772 64.015 63.200 0.072 0.000 1.004 247 S HN 0.350 nan 8.310 nan 0.000 0.493 248 P HA 0.142 nan 4.420 nan 0.000 0.276 248 P C 0.692 177.861 177.300 -0.219 0.000 1.235 248 P CA -0.195 62.587 63.100 -0.529 0.000 0.772 248 P CB 0.680 32.108 31.700 -0.453 0.000 0.871 249 T N 0.594 115.052 114.554 -0.161 0.000 3.088 249 T HA 0.121 4.471 4.350 0.000 0.000 0.259 249 T C 0.072 174.812 174.700 0.067 0.000 1.122 249 T CA 0.320 62.410 62.100 -0.018 0.000 1.095 249 T CB -0.509 68.374 68.868 0.025 0.000 0.930 249 T HN 0.326 nan 8.240 nan 0.000 0.508 250 F N -0.327 119.537 119.950 -0.143 0.000 2.654 250 F HA 0.582 5.109 4.527 0.000 0.000 0.308 250 F C -1.909 173.822 175.800 -0.116 0.000 1.108 250 F CA -1.474 56.468 58.000 -0.097 0.000 0.957 250 F CB 1.771 40.733 39.000 -0.064 0.000 1.309 250 F HN 0.049 nan 8.300 nan 0.000 0.446 251 c N 5.138 123.267 118.600 -0.786 0.000 3.101 251 c HA 0.550 5.120 4.570 0.000 0.000 0.401 251 c C -1.592 172.180 174.090 -0.529 0.000 1.075 251 c CA -0.126 55.953 56.329 -0.416 0.000 1.281 251 c CB 0.162 42.547 42.510 -0.210 0.000 1.667 251 c HN 1.034 nan 8.230 nan 0.000 0.517 252 Q N 2.821 122.397 119.800 -0.372 0.000 2.462 252 Q HA 0.724 5.064 4.340 0.000 0.000 0.285 252 Q C -1.226 174.721 176.000 -0.089 0.000 1.035 252 Q CA -0.663 54.982 55.803 -0.264 0.000 0.799 252 Q CB 2.080 30.619 28.738 -0.331 0.000 1.452 252 Q HN 0.698 nan 8.270 nan 0.000 0.404 253 L N 0.616 121.781 121.223 -0.097 0.000 2.469 253 L HA 0.659 4.999 4.340 0.000 0.000 0.253 253 L C -0.385 176.370 176.870 -0.193 0.000 1.143 253 L CA -0.030 54.748 54.840 -0.103 0.000 0.804 253 L CB 0.943 42.953 42.059 -0.083 0.000 1.214 253 L HN 0.721 nan 8.230 nan 0.000 0.476 254 A N 0.593 123.196 122.820 -0.362 0.000 2.478 254 A HA 0.393 4.713 4.320 0.000 0.000 0.327 254 A C -0.745 176.658 177.584 -0.302 0.000 1.431 254 A CA -0.290 51.423 52.037 -0.541 0.000 1.014 254 A CB -0.166 18.007 19.000 -1.378 0.000 1.143 254 A HN 0.616 nan 8.150 nan 0.000 0.532 255 C N 3.420 122.612 119.300 -0.179 0.000 2.251 255 C HA 0.625 5.085 4.460 0.000 0.000 0.323 255 C C 1.367 176.313 174.990 -0.073 0.000 1.241 255 C CA -0.128 58.826 59.018 -0.108 0.000 1.601 255 C CB -0.443 27.250 27.740 -0.079 0.000 2.251 255 C HN 1.026 nan 8.230 nan 0.000 0.488 256 G N 3.056 111.821 108.800 -0.058 0.000 2.750 256 G HA2 0.121 4.081 3.960 0.000 0.000 0.250 256 G HA3 0.121 4.081 3.960 0.000 0.000 0.250 256 G C 0.461 175.352 174.900 -0.016 0.000 1.230 256 G CA 0.085 45.169 45.100 -0.027 0.000 0.883 256 G HN 0.688 nan 8.290 nan 0.000 0.573 257 Q N -0.380 119.418 119.800 -0.003 0.000 2.212 257 Q HA 0.133 4.473 4.340 0.000 0.000 0.213 257 Q C 0.420 176.420 176.000 0.000 0.000 0.874 257 Q CA 0.161 55.964 55.803 -0.000 0.000 0.965 257 Q CB 0.531 29.273 28.738 0.007 0.000 1.074 257 Q HN 0.653 nan 8.270 nan 0.000 0.473 258 D N -2.374 118.024 120.400 -0.002 0.000 2.441 258 D HA 0.238 4.878 4.640 0.000 0.000 0.210 258 D C 1.188 177.484 176.300 -0.006 0.000 1.102 258 D CA 0.668 54.667 54.000 -0.001 0.000 0.840 258 D CB 0.738 41.539 40.800 0.002 0.000 0.990 258 D HN 0.200 nan 8.370 nan 0.000 0.505 259 G N -0.025 108.768 108.800 -0.011 0.000 2.232 259 G HA2 -0.293 3.667 3.960 0.000 0.000 0.226 259 G HA3 -0.293 3.667 3.960 0.000 0.000 0.226 259 G C 0.543 175.429 174.900 -0.023 0.000 0.996 259 G CA -0.260 44.830 45.100 -0.017 0.000 0.626 259 G HN 0.160 nan 8.290 nan 0.000 0.509 260 Q N -0.046 119.743 119.800 -0.019 0.000 2.861 260 Q HA 0.416 4.756 4.340 0.000 0.000 0.240 260 Q C 0.636 176.614 176.000 -0.036 0.000 1.162 260 Q CA 0.447 56.238 55.803 -0.020 0.000 1.078 260 Q CB 0.271 29.004 28.738 -0.009 0.000 1.349 260 Q HN 0.576 nan 8.270 nan 0.000 0.595 261 L N 1.123 122.326 121.223 -0.034 0.000 2.406 261 L HA 0.304 4.644 4.340 0.000 0.000 0.272 261 L C -0.501 176.340 176.870 -0.049 0.000 0.980 261 L CA -0.869 53.938 54.840 -0.054 0.000 0.831 261 L CB 1.628 43.667 42.059 -0.034 0.000 1.253 261 L HN 0.251 nan 8.230 nan 0.000 0.406 262 K N 1.987 122.320 120.400 -0.112 0.000 2.143 262 K HA 0.332 4.652 4.320 0.000 0.000 0.272 262 K C 0.664 177.226 176.600 -0.063 0.000 1.001 262 K CA -0.563 55.684 56.287 -0.068 0.000 0.915 262 K CB 1.534 33.974 32.500 -0.099 0.000 1.047 262 K HN 0.712 nan 8.250 nan 0.000 0.458 263 G N 3.054 111.913 108.800 0.098 0.000 3.180 263 G HA2 0.257 4.217 3.960 0.000 0.000 0.246 263 G HA3 0.257 4.217 3.960 0.000 0.000 0.246 263 G C -0.232 174.812 174.900 0.239 0.000 0.939 263 G CA 0.114 45.292 45.100 0.130 0.000 1.920 263 G HN 0.508 nan 8.290 nan 0.000 0.612 264 F N -1.793 118.176 119.950 0.032 0.000 2.877 264 F HA 0.829 5.356 4.527 0.000 0.000 0.319 264 F C -0.802 175.024 175.800 0.043 0.000 1.174 264 F CA -1.505 56.507 58.000 0.020 0.000 0.903 264 F CB 1.052 40.052 39.000 0.000 0.000 1.357 264 F HN 0.294 nan 8.300 nan 0.000 0.472 265 A N 0.805 123.839 122.820 0.356 0.000 2.594 265 A HA 0.789 5.109 4.320 0.000 0.000 0.295 265 A C -2.231 175.541 177.584 0.314 0.000 1.071 265 A CA -0.792 51.372 52.037 0.211 0.000 0.685 265 A CB 1.713 20.791 19.000 0.130 0.000 1.285 265 A HN 1.155 nan 8.150 nan 0.000 0.405 266 V N 2.360 122.443 119.914 0.281 0.000 2.540 266 V HA 0.591 4.711 4.120 0.000 0.000 0.302 266 V C -0.466 175.842 176.094 0.356 0.000 1.035 266 V CA -0.410 62.064 62.300 0.291 0.000 0.873 266 V CB 1.430 33.419 31.823 0.277 0.000 0.992 266 V HN 0.771 nan 8.190 nan 0.000 0.428 267 L N 3.126 124.506 121.223 0.261 0.000 2.301 267 L HA 0.777 5.117 4.340 0.000 0.000 0.264 267 L C -0.521 176.458 176.870 0.182 0.000 1.016 267 L CA -0.696 54.288 54.840 0.240 0.000 0.821 267 L CB 2.484 44.617 42.059 0.124 0.000 1.346 267 L HN 0.709 nan 8.230 nan 0.000 0.429 268 E N -0.004 120.238 120.200 0.071 0.000 2.343 268 E HA 0.601 4.951 4.350 0.000 0.000 0.270 268 E C -2.051 174.457 176.600 -0.154 0.000 0.895 268 E CA -0.421 56.010 56.400 0.053 0.000 0.767 268 E CB 2.422 32.151 29.700 0.049 0.000 1.248 268 E HN 0.373 nan 8.360 nan 0.000 0.440 269 Y N 0.814 121.162 120.300 0.080 0.000 2.553 269 Y HA 0.205 4.755 4.550 0.000 0.000 0.347 269 Y C 0.843 176.777 175.900 0.057 0.000 1.019 269 Y CA -0.682 57.458 58.100 0.067 0.000 1.032 269 Y CB 2.016 40.501 38.460 0.042 0.000 1.284 269 Y HN 0.624 nan 8.280 nan 0.000 0.466 270 E N 0.215 120.532 120.200 0.196 0.000 2.070 270 E HA -0.172 4.178 4.350 0.000 0.000 0.197 270 E C 0.599 177.268 176.600 0.114 0.000 1.004 270 E CA 1.874 58.351 56.400 0.128 0.000 0.805 270 E CB 0.026 29.793 29.700 0.113 0.000 0.744 270 E HN 0.564 nan 8.360 nan 0.000 0.451 271 T N -3.176 111.445 114.554 0.112 0.000 2.926 271 T HA 0.577 4.927 4.350 0.000 0.000 0.289 271 T C 0.706 175.453 174.700 0.078 0.000 1.054 271 T CA -0.354 61.791 62.100 0.074 0.000 1.015 271 T CB 1.878 70.768 68.868 0.036 0.000 1.167 271 T HN -0.003 nan 8.240 nan 0.000 0.526 272 A N 0.123 122.987 122.820 0.074 0.000 2.119 272 A HA 0.082 4.402 4.320 0.000 0.000 0.217 272 A C 2.096 179.711 177.584 0.053 0.000 1.153 272 A CA 1.306 53.408 52.037 0.108 0.000 0.692 272 A CB -0.838 18.242 19.000 0.133 0.000 0.799 272 A HN 0.950 nan 8.150 nan 0.000 0.458 273 E N -0.596 119.590 120.200 -0.024 0.000 2.086 273 E HA -0.054 4.296 4.350 0.000 0.000 0.190 273 E C 1.919 178.392 176.600 -0.213 0.000 0.975 273 E CA 0.758 57.109 56.400 -0.082 0.000 0.813 273 E CB -0.099 29.556 29.700 -0.076 0.000 0.768 273 E HN 0.686 nan 8.360 nan 0.000 0.457 274 M N 0.136 119.552 119.600 -0.307 0.000 2.229 274 M HA -0.076 4.404 4.480 0.000 0.000 0.264 274 M C 2.348 178.273 176.300 -0.626 0.000 1.063 274 M CA 1.216 56.106 55.300 -0.683 0.000 1.114 274 M CB -0.053 32.327 32.600 -0.367 0.000 1.387 274 M HN 0.102 nan 8.290 nan 0.000 0.420 275 A N 0.450 123.045 122.820 -0.374 0.000 1.841 275 A HA -0.213 4.107 4.320 0.000 0.000 0.214 275 A C 1.968 179.411 177.584 -0.234 0.000 1.195 275 A CA 1.948 53.734 52.037 -0.419 0.000 0.611 275 A CB -0.899 18.139 19.000 0.063 0.000 0.835 275 A HN 0.518 nan 8.150 nan 0.000 0.443 276 E N -0.101 120.152 120.200 0.089 0.000 2.065 276 E HA -0.289 4.061 4.350 0.000 0.000 0.201 276 E C 1.938 178.556 176.600 0.031 0.000 1.016 276 E CA 1.884 58.437 56.400 0.254 0.000 0.818 276 E CB -0.225 29.600 29.700 0.208 0.000 0.749 276 E HN 0.726 nan 8.360 nan 0.000 0.453 277 E N -0.281 119.873 120.200 -0.077 0.000 2.110 277 E HA -0.210 4.140 4.350 0.000 0.000 0.193 277 E C 2.029 178.593 176.600 -0.060 0.000 0.988 277 E CA 0.803 57.175 56.400 -0.046 0.000 0.804 277 E CB -0.143 29.553 29.700 -0.007 0.000 0.745 277 E HN 0.406 nan 8.360 nan 0.000 0.458 278 A N 1.400 124.099 122.820 -0.202 0.000 1.873 278 A HA -0.227 4.093 4.320 0.000 0.000 0.215 278 A C 2.183 179.674 177.584 -0.155 0.000 1.186 278 A CA 1.243 53.160 52.037 -0.199 0.000 0.616 278 A CB -0.435 18.242 19.000 -0.537 0.000 0.823 278 A HN 0.136 nan 8.150 nan 0.000 0.442 279 Q N -0.221 119.438 119.800 -0.236 0.000 2.096 279 Q HA -0.279 4.061 4.340 0.000 0.000 0.204 279 Q C 2.206 178.144 176.000 -0.103 0.000 0.982 279 Q CA 2.325 57.988 55.803 -0.233 0.000 0.850 279 Q CB -0.339 28.108 28.738 -0.486 0.000 0.901 279 Q HN 0.821 nan 8.270 nan 0.000 0.422 280 Q N -0.400 119.371 119.800 -0.048 0.000 2.045 280 Q HA -0.220 4.120 4.340 0.000 0.000 0.206 280 Q C 2.157 178.156 176.000 -0.002 0.000 0.991 280 Q CA 1.930 57.733 55.803 0.000 0.000 0.851 280 Q CB -0.062 28.690 28.738 0.023 0.000 0.911 280 Q HN 0.323 nan 8.270 nan 0.000 0.418 281 Q N -0.574 119.224 119.800 -0.003 0.000 2.083 281 Q HA -0.097 4.243 4.340 0.000 0.000 0.198 281 Q C 1.772 177.776 176.000 0.007 0.000 0.969 281 Q CA 1.459 57.267 55.803 0.009 0.000 0.838 281 Q CB -0.079 28.672 28.738 0.021 0.000 0.900 281 Q HN 0.446 nan 8.270 nan 0.000 0.436 282 A N 0.656 123.474 122.820 -0.004 0.000 1.970 282 A HA -0.081 4.239 4.320 0.000 0.000 0.216 282 A C 0.773 178.355 177.584 -0.003 0.000 1.170 282 A CA 0.642 52.681 52.037 0.002 0.000 0.645 282 A CB -0.441 18.563 19.000 0.007 0.000 0.816 282 A HN 0.459 nan 8.150 nan 0.000 0.447 283 D N -1.285 119.105 120.400 -0.017 0.000 2.487 283 D HA 0.357 4.997 4.640 0.000 0.000 0.243 283 D C 1.237 177.540 176.300 0.006 0.000 1.154 283 D CA 1.744 55.736 54.000 -0.013 0.000 0.876 283 D CB 0.208 40.994 40.800 -0.024 0.000 1.161 283 D HN 0.579 nan 8.370 nan 0.000 0.478 284 G N 2.720 111.532 108.800 0.020 0.000 2.234 284 G HA2 -0.285 3.675 3.960 0.000 0.000 0.235 284 G HA3 -0.285 3.675 3.960 0.000 0.000 0.235 284 G C 0.402 175.374 174.900 0.120 0.000 0.997 284 G CA 0.034 45.161 45.100 0.044 0.000 0.623 284 G HN 0.637 nan 8.290 nan 0.000 0.514 285 L N 2.154 123.420 121.223 0.073 0.000 2.593 285 L HA 0.444 4.784 4.340 0.000 0.000 0.287 285 L C 1.121 178.023 176.870 0.053 0.000 1.243 285 L CA 1.114 55.993 54.840 0.066 0.000 0.890 285 L CB 0.889 42.963 42.059 0.026 0.000 1.134 285 L HN 0.250 nan 8.230 nan 0.000 0.502 286 S N 4.407 120.118 115.700 0.019 0.000 2.523 286 S HA 0.629 5.099 4.470 0.000 0.000 0.275 286 S C -0.672 173.864 174.600 -0.107 0.000 1.281 286 S CA -0.506 57.604 58.200 -0.149 0.000 1.050 286 S CB 0.204 63.304 63.200 -0.168 0.000 0.937 286 S HN 0.522 nan 8.310 nan 0.000 0.492 287 L N 4.657 125.790 121.223 -0.150 0.000 2.549 287 L HA 0.665 5.005 4.340 0.000 0.000 0.259 287 L C 0.172 176.969 176.870 -0.121 0.000 0.934 287 L CA 0.576 55.356 54.840 -0.099 0.000 0.865 287 L CB 1.238 43.227 42.059 -0.116 0.000 1.352 287 L HN 0.928 nan 8.230 nan 0.000 0.410 288 G N 2.750 111.540 108.800 -0.016 0.000 2.598 288 G HA2 -0.242 3.718 3.960 0.000 0.000 0.269 288 G HA3 -0.242 3.718 3.960 0.000 0.000 0.269 288 G C 0.586 175.455 174.900 -0.052 0.000 1.289 288 G CA 0.065 45.177 45.100 0.020 0.000 0.926 288 G HN 1.537 nan 8.290 nan 0.000 0.567 289 G N -0.210 108.564 108.800 -0.043 0.000 3.279 289 G HA2 0.528 4.488 3.960 0.000 0.000 0.230 289 G HA3 0.528 4.488 3.960 0.000 0.000 0.230 289 G C 0.686 175.509 174.900 -0.129 0.000 1.230 289 G CA 1.824 46.883 45.100 -0.070 0.000 0.891 289 G HN 1.913 nan 8.290 nan 0.000 0.518 290 S N -1.279 114.307 115.700 -0.191 0.000 2.720 290 S HA 0.571 5.041 4.470 0.000 0.000 0.287 290 S C -1.318 173.070 174.600 -0.354 0.000 1.168 290 S CA -0.906 57.154 58.200 -0.233 0.000 0.832 290 S CB 1.500 64.633 63.200 -0.110 0.000 1.166 290 S HN 0.213 nan 8.310 nan 0.000 0.493 291 H N 0.521 119.559 119.070 -0.053 0.000 2.504 291 H HA 0.508 5.064 4.556 0.000 0.000 0.322 291 H C -0.550 174.740 175.328 -0.064 0.000 1.055 291 H CA -0.521 55.496 56.048 -0.050 0.000 1.231 291 H CB 0.983 30.725 29.762 -0.032 0.000 1.417 291 H HN 0.414 nan 8.280 nan 0.000 0.472 292 L N 3.174 124.409 121.223 0.020 0.000 2.426 292 L HA 0.250 4.590 4.340 0.000 0.000 0.271 292 L C 0.737 177.608 176.870 0.003 0.000 1.169 292 L CA 0.027 54.853 54.840 -0.023 0.000 0.836 292 L CB 0.501 42.528 42.059 -0.053 0.000 1.112 292 L HN 0.499 nan 8.230 nan 0.000 0.465 293 R N 2.275 122.768 120.500 -0.011 0.000 2.255 293 R HA 0.460 4.800 4.340 0.000 0.000 0.326 293 R C -1.321 174.964 176.300 -0.024 0.000 0.986 293 R CA -0.477 55.616 56.100 -0.012 0.000 0.847 293 R CB 1.391 31.683 30.300 -0.012 0.000 1.111 293 R HN 0.367 nan 8.270 nan 0.000 0.452 294 V N 4.000 123.892 119.914 -0.037 0.000 2.326 294 V HA 0.260 4.380 4.120 0.000 0.000 0.281 294 V C -0.384 175.646 176.094 -0.106 0.000 1.015 294 V CA -0.512 61.748 62.300 -0.065 0.000 0.823 294 V CB 1.372 33.153 31.823 -0.070 0.000 1.009 294 V HN 0.810 nan 8.190 nan 0.000 0.436 295 S N 3.874 119.516 115.700 -0.098 0.000 2.648 295 S HA 0.784 5.254 4.470 0.000 0.000 0.305 295 S C -0.631 173.896 174.600 -0.122 0.000 1.094 295 S CA -0.689 57.465 58.200 -0.077 0.000 0.983 295 S CB 1.563 64.765 63.200 0.004 0.000 1.101 295 S HN 0.311 nan 8.310 nan 0.000 0.514 296 F N 0.597 120.588 119.950 0.069 0.000 2.418 296 F HA 0.306 4.833 4.527 0.000 0.000 0.341 296 F C 0.807 176.638 175.800 0.050 0.000 1.120 296 F CA -0.405 57.665 58.000 0.116 0.000 1.232 296 F CB 0.383 39.560 39.000 0.295 0.000 1.175 296 F HN 0.464 nan 8.300 nan 0.000 0.569 297 C N 2.335 121.725 119.300 0.150 0.000 2.398 297 C HA 0.684 5.144 4.460 0.000 0.000 0.364 297 C C 0.527 175.387 174.990 -0.217 0.000 1.219 297 C CA -1.085 57.906 59.018 -0.044 0.000 2.312 297 C CB 0.582 28.273 27.740 -0.082 0.000 2.428 297 C HN 0.918 nan 8.230 nan 0.000 0.564 298 A N 4.360 126.989 122.820 -0.317 0.000 2.540 298 A HA 0.399 4.719 4.320 0.000 0.000 0.239 298 A C -2.030 175.294 177.584 -0.432 0.000 1.061 298 A CA -0.298 51.406 52.037 -0.556 0.000 0.758 298 A CB -0.516 18.237 19.000 -0.411 0.000 0.991 298 A HN 0.728 nan 8.150 nan 0.000 0.502 299 P HA 0.487 nan 4.420 nan 0.000 0.272 299 P C 0.916 178.238 177.300 0.036 0.000 1.240 299 P CA 0.969 63.995 63.100 -0.122 0.000 0.791 299 P CB 1.135 32.829 31.700 -0.010 0.000 0.978 300 G N 0.283 109.126 108.800 0.071 0.000 1.829 300 G HA2 -0.088 3.872 3.960 0.000 0.000 0.214 300 G HA3 -0.088 3.872 3.960 0.000 0.000 0.214 300 G C -2.437 172.508 174.900 0.076 0.000 1.627 300 G CA -0.383 44.795 45.100 0.131 0.000 1.390 300 G HN 0.536 nan 8.290 nan 0.000 0.458 301 P HA 0.369 nan 4.420 nan 0.000 0.270 301 P C -2.418 174.852 177.300 -0.050 0.000 1.216 301 P CA -0.123 62.986 63.100 0.014 0.000 0.788 301 P CB 0.192 31.886 31.700 -0.009 0.000 0.883 302 P HA 0.196 nan 4.420 nan 0.000 0.288 302 P C 1.008 178.100 177.300 -0.346 0.000 1.297 302 P CA -0.457 62.547 63.100 -0.161 0.000 0.864 302 P CB 0.828 32.454 31.700 -0.123 0.000 1.237 303 G N 0.465 108.905 108.800 -0.599 0.000 2.606 303 G HA2 -0.347 3.613 3.960 0.000 0.000 0.221 303 G HA3 -0.347 3.613 3.960 0.000 0.000 0.221 303 G C 1.682 175.810 174.900 -1.287 0.000 1.152 303 G CA 1.231 45.556 45.100 -1.291 0.000 0.765 303 G HN 0.404 nan 8.290 nan 0.000 0.595 304 R N 0.719 120.620 120.500 -0.998 0.000 2.103 304 R HA -0.137 4.203 4.340 0.000 0.000 0.234 304 R C 3.253 179.450 176.300 -0.172 0.000 1.132 304 R CA 2.350 58.246 56.100 -0.340 0.000 0.925 304 R CB -0.481 29.745 30.300 -0.122 0.000 0.842 304 R HN 0.498 nan 8.270 nan 0.000 0.430 305 S N -0.129 115.478 115.700 -0.155 0.000 2.348 305 S HA -0.205 4.266 4.470 0.000 0.000 0.221 305 S C 1.905 176.458 174.600 -0.079 0.000 1.033 305 S CA 1.397 59.554 58.200 -0.071 0.000 1.010 305 S CB -0.458 62.720 63.200 -0.036 0.000 0.891 305 S HN 0.172 nan 8.310 nan 0.000 0.442 306 M N 1.918 121.433 119.600 -0.142 0.000 2.106 306 M HA -0.015 4.465 4.480 0.000 0.000 0.259 306 M C 1.945 178.181 176.300 -0.106 0.000 1.068 306 M CA 1.276 56.475 55.300 -0.167 0.000 1.100 306 M CB -0.993 31.489 32.600 -0.195 0.000 1.351 306 M HN 0.350 nan 8.290 nan 0.000 0.404 307 L N -0.934 120.264 121.223 -0.041 0.000 1.971 307 L HA -0.290 4.050 4.340 0.000 0.000 0.215 307 L C 2.313 179.231 176.870 0.079 0.000 1.072 307 L CA 1.871 56.763 54.840 0.087 0.000 0.758 307 L CB -0.777 41.365 42.059 0.140 0.000 0.889 307 L HN 0.425 nan 8.230 nan 0.000 0.433 308 A N -0.666 122.177 122.820 0.039 0.000 1.902 308 A HA -0.202 4.118 4.320 0.000 0.000 0.217 308 A C 2.421 180.029 177.584 0.041 0.000 1.181 308 A CA 1.781 53.844 52.037 0.043 0.000 0.623 308 A CB -0.832 18.190 19.000 0.037 0.000 0.818 308 A HN 0.561 nan 8.150 nan 0.000 0.443 309 A N -0.147 122.676 122.820 0.006 0.000 1.883 309 A HA -0.115 4.205 4.320 0.000 0.000 0.217 309 A C 2.206 179.746 177.584 -0.073 0.000 1.186 309 A CA 1.677 53.715 52.037 0.001 0.000 0.624 309 A CB -0.679 18.306 19.000 -0.024 0.000 0.822 309 A HN 0.488 nan 8.150 nan 0.000 0.444 310 L N -1.103 120.017 121.223 -0.172 0.000 2.027 310 L HA -0.167 4.173 4.340 0.000 0.000 0.206 310 L C 2.533 179.471 176.870 0.114 0.000 1.074 310 L CA 1.265 56.003 54.840 -0.170 0.000 0.745 310 L CB -0.570 41.357 42.059 -0.219 0.000 0.898 310 L HN 0.340 nan 8.230 nan 0.000 0.433 311 I N 0.206 120.922 120.570 0.243 0.000 2.118 311 I HA -0.360 3.810 4.170 0.000 0.000 0.241 311 I C 2.749 178.942 176.117 0.127 0.000 1.070 311 I CA 1.734 63.160 61.300 0.210 0.000 1.327 311 I CB -0.381 37.682 38.000 0.104 0.000 1.034 311 I HN 0.214 nan 8.210 nan 0.000 0.405 312 A N 0.040 122.916 122.820 0.093 0.000 1.930 312 A HA -0.106 4.214 4.320 0.000 0.000 0.217 312 A C 2.462 180.102 177.584 0.093 0.000 1.175 312 A CA 1.687 53.774 52.037 0.083 0.000 0.627 312 A CB -0.935 18.112 19.000 0.079 0.000 0.815 312 A HN 0.450 nan 8.150 nan 0.000 0.443 313 A N -0.350 122.536 122.820 0.110 0.000 1.845 313 A HA -0.249 4.071 4.320 0.000 0.000 0.215 313 A C 2.245 179.886 177.584 0.093 0.000 1.195 313 A CA 1.853 53.972 52.037 0.136 0.000 0.616 313 A CB -0.767 18.375 19.000 0.236 0.000 0.832 313 A HN 0.651 nan 8.150 nan 0.000 0.443 314 Q N -0.237 119.610 119.800 0.079 0.000 2.234 314 Q HA -0.150 4.190 4.340 0.000 0.000 0.206 314 Q C 2.051 178.096 176.000 0.076 0.000 0.980 314 Q CA 1.674 57.521 55.803 0.073 0.000 0.869 314 Q CB -0.390 28.409 28.738 0.101 0.000 0.912 314 Q HN 0.568 nan 8.270 nan 0.000 0.436 315 A N 1.227 124.095 122.820 0.081 0.000 1.859 315 A HA -0.182 4.138 4.320 0.000 0.000 0.217 315 A C 2.048 179.663 177.584 0.052 0.000 1.198 315 A CA 2.046 54.122 52.037 0.065 0.000 0.629 315 A CB -1.553 17.485 19.000 0.063 0.000 0.830 315 A HN 0.655 nan 8.150 nan 0.000 0.446 316 T N -1.522 113.063 114.554 0.052 0.000 4.210 316 T HA 0.378 4.728 4.350 0.000 0.000 0.247 316 T C 1.047 175.768 174.700 0.035 0.000 0.883 316 T CA 0.729 62.853 62.100 0.041 0.000 0.927 316 T CB -0.454 68.439 68.868 0.040 0.000 1.271 316 T HN 0.584 nan 8.240 nan 0.000 0.692 317 A N 3.043 125.885 122.820 0.036 0.000 1.855 317 A HA 0.315 4.635 4.320 0.000 0.000 0.215 317 A C 1.563 179.161 177.584 0.024 0.000 1.191 317 A CA 0.818 52.874 52.037 0.031 0.000 0.613 317 A CB -0.615 18.406 19.000 0.035 0.000 0.829 317 A HN 1.454 nan 8.150 nan 0.000 0.442 318 L N 0.000 121.236 121.223 0.022 0.000 2.949 318 L HA 0.000 4.340 4.340 0.000 0.000 0.249 318 L CA 0.000 54.851 54.840 0.018 0.000 0.813 318 L CB 0.000 42.068 42.059 0.015 0.000 0.961 318 L HN 0.000 nan 8.230 nan 0.000 0.502