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 3g6k_1_A DATA FIRST_RESID -3 DATA SEQUENCE GAMVMRLGDA AELCYNLTSS YLQIAAESDS IIAQTQRAIN TTKSILINET DATA SEQUENCE FPKWSPLNGE ISFSYNGGKD CQVLLLLYLS CLWEYYIVKL SQSXXXXXXX DATA SEQUENCE XXPLTKLPTV FIDHDDTFKT LENFIEETSL RYSLSLYESD RDKCETMAEA DATA SEQUENCE FETFLQVFPE TKAIVIGIRH TDPFGEHLKP IQKTDANWPD FYRLQPLLHW DATA SEQUENCE NLANIWSFLL YSNEPICELY RYGFTSLGNV EETLPNPHLR KDKNSTPLKL DATA SEQUENCE NFEWEIENRY KHNEVTKAEP IPIADEDLVK IENLHEDYYP GWYLVDDKLE DATA SEQUENCE RAGRIKKK 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 -3 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 -3 G C 0.000 174.883 174.900 -0.029 0.000 0.946 -3 G CA 0.000 45.083 45.100 -0.028 0.000 0.502 -2 A N -0.804 122.002 122.820 -0.024 0.000 2.123 -2 A HA 0.623 4.943 4.320 -0.000 0.000 0.214 -2 A C 1.024 178.593 177.584 -0.025 0.000 1.152 -2 A CA 1.042 53.066 52.037 -0.022 0.000 0.728 -2 A CB -0.282 18.709 19.000 -0.016 0.000 0.814 -2 A HN 0.454 nan 8.150 nan 0.000 0.464 -1 M N -0.706 118.877 119.600 -0.030 0.000 2.593 -1 M HA 0.362 4.842 4.480 -0.000 0.000 0.290 -1 M C -0.974 175.299 176.300 -0.045 0.000 1.244 -1 M CA -0.804 54.476 55.300 -0.033 0.000 0.857 -1 M CB 2.388 34.973 32.600 -0.025 0.000 1.738 -1 M HN -0.148 nan 8.290 nan 0.000 0.461 0 V N 2.041 121.925 119.914 -0.050 0.000 2.740 0 V HA 0.104 4.224 4.120 -0.000 0.000 0.303 0 V C 0.631 176.691 176.094 -0.056 0.000 1.054 0 V CA -0.042 62.218 62.300 -0.066 0.000 1.106 0 V CB 0.634 32.415 31.823 -0.070 0.000 0.957 0 V HN 0.817 nan 8.190 nan 0.000 0.486 1 M N 3.985 123.544 119.600 -0.068 0.000 2.250 1 M HA 0.112 4.591 4.480 -0.000 0.000 0.337 1 M C 0.642 176.922 176.300 -0.033 0.000 1.161 1 M CA 0.646 55.915 55.300 -0.051 0.000 1.088 1 M CB 0.105 32.669 32.600 -0.060 0.000 1.639 1 M HN 0.619 nan 8.290 nan 0.000 0.447 2 R N 1.050 121.541 120.500 -0.015 0.000 2.577 2 R HA 0.135 4.474 4.340 -0.000 0.000 0.269 2 R C 1.070 177.378 176.300 0.013 0.000 1.084 2 R CA -0.824 55.276 56.100 0.001 0.000 1.163 2 R CB 0.345 30.653 30.300 0.013 0.000 1.100 2 R HN 0.570 nan 8.270 nan 0.000 0.547 3 L N 1.644 122.882 121.223 0.025 0.000 2.042 3 L HA -0.068 4.272 4.340 -0.000 0.000 0.210 3 L C 1.939 178.852 176.870 0.072 0.000 1.076 3 L CA 2.329 57.193 54.840 0.041 0.000 0.749 3 L CB -0.976 41.105 42.059 0.037 0.000 0.893 3 L HN 0.884 nan 8.230 nan 0.000 0.432 4 G N -1.186 107.675 108.800 0.101 0.000 2.422 4 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.218 4 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.218 4 G C 1.277 176.207 174.900 0.050 0.000 1.146 4 G CA 0.823 46.042 45.100 0.198 0.000 0.769 4 G HN 0.450 nan 8.290 nan 0.000 0.547 5 D N 1.137 121.537 120.400 0.000 0.000 2.117 5 D HA -0.051 4.589 4.640 -0.000 0.000 0.198 5 D C 2.839 179.078 176.300 -0.101 0.000 0.982 5 D CA 1.228 55.185 54.000 -0.073 0.000 0.828 5 D CB -0.373 40.403 40.800 -0.039 0.000 0.967 5 D HN 0.319 nan 8.370 nan 0.000 0.464 6 A N 1.308 124.106 122.820 -0.037 0.000 1.902 6 A HA -0.025 4.294 4.320 -0.000 0.000 0.217 6 A C 2.348 179.907 177.584 -0.042 0.000 1.181 6 A CA 2.124 54.158 52.037 -0.005 0.000 0.623 6 A CB -0.637 18.406 19.000 0.071 0.000 0.818 6 A HN 0.238 nan 8.150 nan 0.000 0.443 7 A N -0.376 122.427 122.820 -0.027 0.000 1.902 7 A HA -0.177 4.143 4.320 -0.000 0.000 0.217 7 A C 2.042 179.478 177.584 -0.246 0.000 1.181 7 A CA 1.808 53.853 52.037 0.014 0.000 0.623 7 A CB -0.538 18.609 19.000 0.245 0.000 0.818 7 A HN 0.669 nan 8.150 nan 0.000 0.443 8 E N -0.533 119.228 120.200 -0.731 0.000 2.106 8 E HA -0.191 4.159 4.350 -0.000 0.000 0.192 8 E C 1.908 178.209 176.600 -0.499 0.000 0.984 8 E CA 1.220 56.841 56.400 -1.299 0.000 0.806 8 E CB -0.206 28.594 29.700 -1.501 0.000 0.750 8 E HN 0.446 nan 8.360 nan 0.000 0.458 9 L N 0.901 121.958 121.223 -0.277 0.000 2.013 9 L HA -0.227 4.113 4.340 -0.000 0.000 0.212 9 L C 2.280 179.065 176.870 -0.143 0.000 1.073 9 L CA 1.942 56.705 54.840 -0.128 0.000 0.753 9 L CB -0.882 41.145 42.059 -0.055 0.000 0.890 9 L HN 0.303 nan 8.230 nan 0.000 0.432 10 C N -1.335 117.911 119.300 -0.091 0.000 2.425 10 C HA -0.162 4.298 4.460 -0.000 0.000 0.277 10 C C 2.569 177.573 174.990 0.023 0.000 1.280 10 C CA 0.760 59.759 59.018 -0.032 0.000 1.744 10 C CB -1.279 26.468 27.740 0.010 0.000 1.989 10 C HN 0.735 nan 8.230 nan 0.000 0.491 11 Y N 2.744 122.991 120.300 -0.089 0.000 2.181 11 Y HA -0.161 4.389 4.550 -0.000 0.000 0.288 11 Y C 2.281 178.174 175.900 -0.013 0.000 1.146 11 Y CA 1.910 60.008 58.100 -0.002 0.000 1.164 11 Y CB -0.564 37.891 38.460 -0.009 0.000 0.982 11 Y HN 0.300 nan 8.280 nan 0.000 0.515 12 N N 0.567 119.199 118.700 -0.114 0.000 2.142 12 N HA -0.138 4.602 4.740 -0.000 0.000 0.186 12 N C 1.831 177.175 175.510 -0.276 0.000 1.023 12 N CA 1.777 54.746 53.050 -0.135 0.000 0.852 12 N CB -0.673 37.828 38.487 0.024 0.000 0.998 12 N HN 0.567 nan 8.380 nan 0.000 0.424 13 L N -0.658 120.251 121.223 -0.524 0.000 2.109 13 L HA 0.118 4.458 4.340 -0.000 0.000 0.207 13 L C 1.918 178.772 176.870 -0.027 0.000 1.086 13 L CA 1.539 55.993 54.840 -0.643 0.000 0.760 13 L CB -1.390 40.165 42.059 -0.839 0.000 0.910 13 L HN -0.121 nan 8.230 nan 0.000 0.437 14 T N -0.335 114.246 114.554 0.046 0.000 2.777 14 T HA -0.095 4.254 4.350 -0.000 0.000 0.266 14 T C 2.010 176.791 174.700 0.135 0.000 1.040 14 T CA 1.615 63.862 62.100 0.245 0.000 1.141 14 T CB -0.346 68.642 68.868 0.200 0.000 0.868 14 T HN 0.472 nan 8.240 nan 0.000 0.444 15 S N 1.487 117.131 115.700 -0.093 0.000 2.368 15 S HA -0.094 4.376 4.470 -0.000 0.000 0.225 15 S C 2.486 177.119 174.600 0.054 0.000 1.030 15 S CA 1.073 59.210 58.200 -0.106 0.000 0.999 15 S CB -0.378 62.632 63.200 -0.317 0.000 0.844 15 S HN 0.425 nan 8.310 nan 0.000 0.459 16 S N 0.257 116.037 115.700 0.134 0.000 2.368 16 S HA -0.100 4.370 4.470 -0.000 0.000 0.225 16 S C 1.590 176.313 174.600 0.204 0.000 1.030 16 S CA 1.102 59.455 58.200 0.254 0.000 0.999 16 S CB -0.439 63.050 63.200 0.482 0.000 0.844 16 S HN 0.629 nan 8.310 nan 0.000 0.459 17 Y N 2.096 122.451 120.300 0.091 0.000 2.145 17 Y HA -0.066 4.484 4.550 -0.000 0.000 0.286 17 Y C 1.882 177.756 175.900 -0.042 0.000 1.145 17 Y CA 1.310 59.331 58.100 -0.133 0.000 1.148 17 Y CB -0.311 38.194 38.460 0.075 0.000 0.981 17 Y HN 0.131 nan 8.280 nan 0.000 0.507 18 L N -0.059 121.281 121.223 0.194 0.000 2.265 18 L HA -0.245 4.095 4.340 -0.000 0.000 0.215 18 L C 1.888 178.756 176.870 -0.003 0.000 1.117 18 L CA 1.311 56.207 54.840 0.095 0.000 0.782 18 L CB -0.406 41.712 42.059 0.098 0.000 0.914 18 L HN 0.353 nan 8.230 nan 0.000 0.441 19 Q N -0.412 119.385 119.800 -0.006 0.000 2.392 19 Q HA 0.155 4.495 4.340 -0.000 0.000 0.203 19 Q C 0.376 176.339 176.000 -0.062 0.000 0.917 19 Q CA -0.123 55.673 55.803 -0.011 0.000 0.939 19 Q CB 0.370 29.132 28.738 0.039 0.000 1.063 19 Q HN 0.458 nan 8.270 nan 0.000 0.516 20 I N 1.637 122.110 120.570 -0.161 0.000 2.683 20 I HA -0.073 4.097 4.170 -0.000 0.000 0.286 20 I C 0.274 176.248 176.117 -0.239 0.000 1.175 20 I CA -0.300 60.852 61.300 -0.248 0.000 1.429 20 I CB 0.617 38.310 38.000 -0.511 0.000 1.371 20 I HN 0.051 nan 8.210 nan 0.000 0.569 21 A N 6.779 129.474 122.820 -0.208 0.000 2.539 21 A HA 0.633 4.953 4.320 -0.000 0.000 0.306 21 A C 0.256 177.695 177.584 -0.242 0.000 1.392 21 A CA -0.272 51.658 52.037 -0.178 0.000 1.060 21 A CB -0.318 18.611 19.000 -0.118 0.000 1.134 21 A HN 0.800 nan 8.150 nan 0.000 0.542 22 A N 2.841 125.523 122.820 -0.230 0.000 2.340 22 A HA 0.650 4.970 4.320 -0.000 0.000 0.331 22 A C 0.039 177.526 177.584 -0.162 0.000 1.140 22 A CA -0.682 51.208 52.037 -0.245 0.000 0.801 22 A CB 0.531 19.375 19.000 -0.260 0.000 1.234 22 A HN 0.783 nan 8.150 nan 0.000 0.469 23 E N 0.503 120.614 120.200 -0.147 0.000 2.404 23 E HA 0.125 4.475 4.350 -0.000 0.000 0.261 23 E C 1.091 177.640 176.600 -0.085 0.000 1.074 23 E CA 0.510 56.849 56.400 -0.103 0.000 0.917 23 E CB 0.639 30.283 29.700 -0.092 0.000 0.965 23 E HN 0.778 nan 8.360 nan 0.000 0.433 24 S N 1.284 116.943 115.700 -0.067 0.000 2.447 24 S HA -0.154 4.316 4.470 -0.000 0.000 0.233 24 S C 0.957 175.526 174.600 -0.052 0.000 1.006 24 S CA 1.189 59.354 58.200 -0.057 0.000 0.957 24 S CB -0.080 63.091 63.200 -0.047 0.000 0.773 24 S HN 0.631 nan 8.310 nan 0.000 0.507 25 D N 1.916 122.285 120.400 -0.051 0.000 2.388 25 D HA 0.143 4.783 4.640 -0.000 0.000 0.221 25 D C 0.430 176.703 176.300 -0.045 0.000 1.133 25 D CA -0.106 53.868 54.000 -0.044 0.000 0.831 25 D CB -0.295 40.481 40.800 -0.039 0.000 0.962 25 D HN 0.459 nan 8.370 nan 0.000 0.502 26 S N -0.797 114.870 115.700 -0.055 0.000 2.654 26 S HA 0.399 4.869 4.470 -0.000 0.000 0.283 26 S C 1.423 176.009 174.600 -0.024 0.000 1.180 26 S CA -0.859 57.309 58.200 -0.053 0.000 1.021 26 S CB 1.315 64.462 63.200 -0.088 0.000 1.018 26 S HN 0.032 nan 8.310 nan 0.000 0.532 27 I N 1.004 121.579 120.570 0.008 0.000 2.208 27 I HA -0.192 3.978 4.170 -0.000 0.000 0.245 27 I C 2.106 178.279 176.117 0.093 0.000 1.097 27 I CA 1.433 62.779 61.300 0.076 0.000 1.363 27 I CB -0.438 37.664 38.000 0.169 0.000 1.051 27 I HN 0.673 nan 8.210 nan 0.000 0.413 28 I N 0.691 121.299 120.570 0.064 0.000 2.226 28 I HA -0.298 3.871 4.170 -0.000 0.000 0.245 28 I C 2.788 178.909 176.117 0.007 0.000 1.100 28 I CA 1.377 62.709 61.300 0.054 0.000 1.374 28 I CB -0.465 37.436 38.000 -0.165 0.000 1.057 28 I HN 0.197 nan 8.210 nan 0.000 0.413 29 A N -0.063 122.724 122.820 -0.055 0.000 1.902 29 A HA -0.288 4.032 4.320 -0.000 0.000 0.217 29 A C 2.322 179.879 177.584 -0.044 0.000 1.181 29 A CA 1.808 53.809 52.037 -0.060 0.000 0.623 29 A CB -0.699 18.258 19.000 -0.073 0.000 0.818 29 A HN 0.519 nan 8.150 nan 0.000 0.443 30 Q N -0.782 118.993 119.800 -0.043 0.000 2.124 30 Q HA -0.154 4.186 4.340 -0.000 0.000 0.202 30 Q C 1.901 177.813 176.000 -0.146 0.000 0.977 30 Q CA 1.968 57.725 55.803 -0.077 0.000 0.850 30 Q CB -0.220 28.482 28.738 -0.060 0.000 0.901 30 Q HN 0.615 nan 8.270 nan 0.000 0.429 31 T N 0.809 115.303 114.554 -0.101 0.000 2.821 31 T HA -0.134 4.216 4.350 -0.000 0.000 0.267 31 T C 1.635 176.230 174.700 -0.175 0.000 1.046 31 T CA 1.297 63.252 62.100 -0.243 0.000 1.139 31 T CB -0.101 68.779 68.868 0.020 0.000 0.871 31 T HN 0.398 nan 8.240 nan 0.000 0.454 32 Q N 0.769 120.608 119.800 0.064 0.000 2.061 32 Q HA -0.086 4.253 4.340 -0.000 0.000 0.204 32 Q C 2.617 178.594 176.000 -0.039 0.000 0.984 32 Q CA 1.291 57.137 55.803 0.072 0.000 0.846 32 Q CB -0.186 28.589 28.738 0.060 0.000 0.902 32 Q HN 0.472 nan 8.270 nan 0.000 0.421 33 R N 0.231 120.683 120.500 -0.081 0.000 2.081 33 R HA -0.107 4.233 4.340 -0.000 0.000 0.235 33 R C 2.305 178.526 176.300 -0.133 0.000 1.131 33 R CA 1.154 57.197 56.100 -0.095 0.000 0.960 33 R CB -0.419 29.825 30.300 -0.093 0.000 0.856 33 R HN 0.214 nan 8.270 nan 0.000 0.436 34 A N 1.352 124.013 122.820 -0.264 0.000 1.933 34 A HA -0.132 4.188 4.320 -0.000 0.000 0.218 34 A C 2.162 179.718 177.584 -0.047 0.000 1.175 34 A CA 1.157 52.986 52.037 -0.346 0.000 0.628 34 A CB -0.447 17.791 19.000 -1.270 0.000 0.814 34 A HN 0.172 nan 8.150 nan 0.000 0.444 35 I N 0.119 120.635 120.570 -0.091 0.000 2.179 35 I HA -0.279 3.890 4.170 -0.000 0.000 0.242 35 I C 2.115 178.296 176.117 0.107 0.000 1.088 35 I CA 1.277 62.651 61.300 0.123 0.000 1.357 35 I CB -0.439 37.565 38.000 0.006 0.000 1.051 35 I HN 0.302 nan 8.210 nan 0.000 0.409 36 N N 0.245 118.969 118.700 0.039 0.000 2.223 36 N HA -0.130 4.609 4.740 -0.000 0.000 0.185 36 N C 1.838 177.357 175.510 0.014 0.000 1.016 36 N CA 1.649 54.716 53.050 0.028 0.000 0.863 36 N CB -0.459 38.030 38.487 0.004 0.000 0.983 36 N HN 0.335 nan 8.380 nan 0.000 0.429 37 T N 0.205 114.750 114.554 -0.015 0.000 2.777 37 T HA -0.062 4.288 4.350 -0.000 0.000 0.266 37 T C 1.913 176.627 174.700 0.023 0.000 1.040 37 T CA 1.379 63.416 62.100 -0.105 0.000 1.141 37 T CB -0.411 68.193 68.868 -0.440 0.000 0.868 37 T HN 0.271 nan 8.240 nan 0.000 0.444 38 T N 1.966 116.666 114.554 0.243 0.000 2.746 38 T HA -0.064 4.286 4.350 -0.000 0.000 0.267 38 T C 2.025 176.782 174.700 0.095 0.000 1.039 38 T CA 1.051 63.307 62.100 0.261 0.000 1.142 38 T CB -0.154 68.923 68.868 0.348 0.000 0.866 38 T HN 0.394 nan 8.240 nan 0.000 0.444 39 K N 0.852 121.299 120.400 0.079 0.000 2.097 39 K HA -0.062 4.257 4.320 -0.000 0.000 0.206 39 K C 2.747 179.340 176.600 -0.012 0.000 1.049 39 K CA 1.284 57.591 56.287 0.033 0.000 0.933 39 K CB -0.280 32.258 32.500 0.064 0.000 0.717 39 K HN 0.193 nan 8.250 nan 0.000 0.442 40 S N 1.134 116.830 115.700 -0.006 0.000 2.368 40 S HA -0.108 4.362 4.470 -0.000 0.000 0.225 40 S C 1.949 176.516 174.600 -0.054 0.000 1.030 40 S CA 0.904 59.089 58.200 -0.026 0.000 0.999 40 S CB -0.200 62.985 63.200 -0.025 0.000 0.844 40 S HN 0.189 nan 8.310 nan 0.000 0.459 41 I N 1.126 121.670 120.570 -0.044 0.000 2.163 41 I HA -0.210 3.960 4.170 -0.000 0.000 0.243 41 I C 2.248 178.278 176.117 -0.145 0.000 1.085 41 I CA 1.269 62.537 61.300 -0.054 0.000 1.347 41 I CB -0.322 37.678 38.000 -0.001 0.000 1.044 41 I HN 0.319 nan 8.210 nan 0.000 0.408 42 L N -0.033 121.051 121.223 -0.231 0.000 2.049 42 L HA -0.142 4.198 4.340 -0.000 0.000 0.203 42 L C 2.463 178.872 176.870 -0.769 0.000 1.074 42 L CA 1.353 55.844 54.840 -0.582 0.000 0.749 42 L CB -0.327 41.361 42.059 -0.618 0.000 0.907 42 L HN 0.166 nan 8.230 nan 0.000 0.439 43 I N -0.139 120.188 120.570 -0.405 0.000 2.353 43 I HA -0.206 3.963 4.170 -0.000 0.000 0.248 43 I C 1.955 178.027 176.117 -0.076 0.000 1.119 43 I CA 0.950 62.133 61.300 -0.195 0.000 1.417 43 I CB -0.214 37.803 38.000 0.030 0.000 1.078 43 I HN 0.332 nan 8.210 nan 0.000 0.421 44 N N 0.294 118.950 118.700 -0.074 0.000 2.402 44 N HA -0.043 4.697 4.740 -0.000 0.000 0.174 44 N C 1.447 176.926 175.510 -0.052 0.000 1.027 44 N CA 0.946 53.980 53.050 -0.027 0.000 0.891 44 N CB 0.132 38.607 38.487 -0.019 0.000 1.016 44 N HN 0.428 nan 8.380 nan 0.000 0.439 45 E N -0.864 119.285 120.200 -0.084 0.000 2.399 45 E HA 0.155 4.505 4.350 -0.000 0.000 0.205 45 E C 0.871 177.445 176.600 -0.045 0.000 0.906 45 E CA 0.465 56.830 56.400 -0.059 0.000 0.998 45 E CB 0.503 30.187 29.700 -0.026 0.000 1.002 45 E HN 0.133 nan 8.360 nan 0.000 0.501 46 T N 0.563 115.065 114.554 -0.086 0.000 2.990 46 T HA 0.032 4.382 4.350 -0.000 0.000 0.237 46 T C 1.342 176.115 174.700 0.122 0.000 1.009 46 T CA 0.279 62.416 62.100 0.061 0.000 1.195 46 T CB -0.244 68.582 68.868 -0.069 0.000 0.885 46 T HN -0.023 nan 8.240 nan 0.000 0.424 47 F N 1.688 121.544 119.950 -0.156 0.000 2.216 47 F HA 0.095 4.622 4.527 0.000 0.000 0.300 47 F C -0.744 174.923 175.800 -0.220 0.000 1.085 47 F CA -0.094 57.705 58.000 -0.335 0.000 1.326 47 F CB -2.228 36.140 39.000 -1.053 0.000 1.027 47 F HN 0.225 nan 8.300 nan 0.000 0.497 48 P HA -0.124 nan 4.420 nan 0.000 0.222 48 P C 1.308 178.568 177.300 -0.066 0.000 1.147 48 P CA 1.622 64.752 63.100 0.050 0.000 0.790 48 P CB -0.004 31.715 31.700 0.033 0.000 0.780 49 K N -2.691 117.594 120.400 -0.192 0.000 2.214 49 K HA 0.055 4.375 4.320 -0.000 0.000 0.201 49 K C 0.386 176.633 176.600 -0.589 0.000 1.049 49 K CA 0.600 56.547 56.287 -0.567 0.000 0.978 49 K CB 0.262 32.093 32.500 -1.115 0.000 0.842 49 K HN 0.129 nan 8.250 nan 0.000 0.474 50 W N 1.062 122.391 121.300 0.048 0.000 2.785 50 W HA 0.300 4.960 4.660 -0.001 0.000 0.333 50 W C -0.312 176.275 176.519 0.113 0.000 1.062 50 W CA -1.172 56.218 57.345 0.076 0.000 1.233 50 W CB 1.524 31.032 29.460 0.080 0.000 1.413 50 W HN -0.149 nan 8.180 nan 0.000 0.489 51 S N 4.126 120.009 115.700 0.306 0.000 2.505 51 S HA 0.218 4.688 4.470 -0.000 0.000 0.276 51 S C -0.991 173.713 174.600 0.173 0.000 1.274 51 S CA -1.096 57.224 58.200 0.200 0.000 1.053 51 S CB 0.901 64.187 63.200 0.143 0.000 0.919 51 S HN 0.209 nan 8.310 nan 0.000 0.490 52 P HA 0.097 nan 4.420 nan 0.000 0.249 52 P C 0.798 178.109 177.300 0.018 0.000 1.229 52 P CA 0.384 63.515 63.100 0.050 0.000 0.788 52 P CB 0.094 31.644 31.700 -0.250 0.000 1.072 53 L N -0.144 121.071 121.223 -0.013 0.000 2.463 53 L HA 0.135 4.475 4.340 -0.000 0.000 0.219 53 L C 1.413 178.272 176.870 -0.018 0.000 1.088 53 L CA 0.657 55.459 54.840 -0.064 0.000 0.849 53 L CB -0.467 41.501 42.059 -0.153 0.000 1.012 53 L HN 0.081 nan 8.230 nan 0.000 0.468 54 N N -0.526 118.188 118.700 0.023 0.000 2.200 54 N HA 0.147 4.886 4.740 -0.000 0.000 0.224 54 N C 0.990 176.528 175.510 0.046 0.000 1.179 54 N CA 0.508 53.577 53.050 0.032 0.000 0.877 54 N CB 0.997 39.510 38.487 0.043 0.000 1.072 54 N HN 0.144 nan 8.380 nan 0.000 0.519 55 G N 0.482 109.308 108.800 0.043 0.000 2.194 55 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.236 55 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.236 55 G C 0.725 175.657 174.900 0.054 0.000 0.987 55 G CA 0.295 45.411 45.100 0.027 0.000 0.635 55 G HN 0.390 nan 8.290 nan 0.000 0.520 56 E N -0.276 119.984 120.200 0.100 0.000 2.204 56 E HA 0.063 4.413 4.350 -0.000 0.000 0.195 56 E C 0.962 177.615 176.600 0.088 0.000 0.990 56 E CA 0.777 57.257 56.400 0.133 0.000 0.821 56 E CB 0.104 29.945 29.700 0.235 0.000 0.750 56 E HN 0.656 nan 8.360 nan 0.000 0.477 57 I N 0.370 121.000 120.570 0.100 0.000 2.378 57 I HA 0.163 4.333 4.170 -0.000 0.000 0.291 57 I C -0.151 176.000 176.117 0.056 0.000 0.992 57 I CA -0.579 60.765 61.300 0.073 0.000 1.154 57 I CB 1.922 40.042 38.000 0.200 0.000 1.315 57 I HN -0.144 nan 8.210 nan 0.000 0.448 58 S N 5.615 121.318 115.700 0.005 0.000 2.607 58 S HA 0.607 5.077 4.470 -0.000 0.000 0.303 58 S C -1.103 173.476 174.600 -0.036 0.000 1.086 58 S CA -0.472 57.740 58.200 0.020 0.000 0.995 58 S CB 1.227 64.477 63.200 0.083 0.000 1.084 58 S HN 0.391 nan 8.310 nan 0.000 0.507 59 F N 2.840 122.698 119.950 -0.154 0.000 2.402 59 F HA 0.510 5.037 4.527 -0.001 0.000 0.355 59 F C 0.260 176.015 175.800 -0.074 0.000 1.123 59 F CA -0.373 57.505 58.000 -0.203 0.000 1.021 59 F CB 1.439 40.249 39.000 -0.316 0.000 1.160 59 F HN 0.517 nan 8.300 nan 0.000 0.451 60 S N 6.143 121.693 115.700 -0.251 0.000 2.474 60 S HA 0.304 4.774 4.470 -0.000 0.000 0.276 60 S C -1.412 173.336 174.600 0.247 0.000 1.227 60 S CA -0.085 58.138 58.200 0.039 0.000 1.050 60 S CB 0.007 63.211 63.200 0.006 0.000 0.939 60 S HN 0.594 nan 8.310 nan 0.000 0.490 61 Y N 5.133 125.580 120.300 0.245 0.000 2.433 61 Y HA 0.463 5.013 4.550 -0.000 0.000 0.337 61 Y C -0.092 175.948 175.900 0.233 0.000 1.026 61 Y CA -0.993 57.276 58.100 0.282 0.000 1.037 61 Y CB 1.264 39.906 38.460 0.302 0.000 1.245 61 Y HN 0.726 nan 8.280 nan 0.000 0.443 62 N N 2.589 121.119 118.700 -0.283 0.000 2.305 62 N HA 0.244 4.984 4.740 -0.000 0.000 0.248 62 N C 0.893 176.062 175.510 -0.568 0.000 1.290 62 N CA 0.263 53.104 53.050 -0.348 0.000 0.873 62 N CB 0.782 39.346 38.487 0.127 0.000 1.261 62 N HN 1.092 nan 8.380 nan 0.000 0.504 63 G N -0.951 107.198 108.800 -1.085 0.000 2.184 63 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.264 63 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.264 63 G C 0.474 175.345 174.900 -0.049 0.000 0.975 63 G CA 0.190 45.042 45.100 -0.413 0.000 0.642 63 G HN 0.800 nan 8.290 nan 0.000 0.536 64 G N -0.153 108.607 108.800 -0.067 0.000 2.616 64 G HA2 0.526 4.485 3.960 -0.000 0.000 0.268 64 G HA3 0.526 4.485 3.960 -0.000 0.000 0.268 64 G C 1.054 176.045 174.900 0.152 0.000 1.213 64 G CA 0.453 45.620 45.100 0.111 0.000 0.926 64 G HN 0.789 nan 8.290 nan 0.000 0.523 65 K N -0.931 119.548 120.400 0.131 0.000 2.147 65 K HA -0.072 4.248 4.320 -0.000 0.000 0.205 65 K C 0.990 177.526 176.600 -0.107 0.000 1.049 65 K CA 1.697 57.927 56.287 -0.095 0.000 0.936 65 K CB 0.005 32.163 32.500 -0.569 0.000 0.722 65 K HN 0.389 nan 8.250 nan 0.000 0.446 66 D N 1.594 121.933 120.400 -0.103 0.000 2.149 66 D HA -0.080 4.560 4.640 -0.000 0.000 0.206 66 D C 2.384 178.639 176.300 -0.075 0.000 0.967 66 D CA 1.543 55.454 54.000 -0.148 0.000 0.848 66 D CB -0.302 40.414 40.800 -0.140 0.000 0.998 66 D HN 0.511 nan 8.370 nan 0.000 0.474 67 C N 0.540 119.864 119.300 0.039 0.000 2.448 67 C HA 0.026 4.486 4.460 -0.000 0.000 0.280 67 C C 2.571 177.764 174.990 0.339 0.000 1.398 67 C CA 0.127 59.263 59.018 0.196 0.000 1.774 67 C CB -1.148 26.752 27.740 0.267 0.000 1.888 67 C HN 0.226 nan 8.230 nan 0.000 0.519 68 Q N 1.113 121.082 119.800 0.282 0.000 2.046 68 Q HA -0.112 4.228 4.340 -0.000 0.000 0.200 68 Q C 2.392 178.457 176.000 0.108 0.000 0.975 68 Q CA 2.092 58.077 55.803 0.304 0.000 0.836 68 Q CB -0.062 28.897 28.738 0.368 0.000 0.896 68 Q HN 0.614 nan 8.270 nan 0.000 0.428 69 V N 1.241 121.171 119.914 0.027 0.000 2.287 69 V HA -0.281 3.839 4.120 -0.000 0.000 0.248 69 V C 2.345 178.358 176.094 -0.135 0.000 1.053 69 V CA 1.676 63.946 62.300 -0.050 0.000 1.027 69 V CB -0.636 31.034 31.823 -0.256 0.000 0.646 69 V HN 0.430 nan 8.190 nan 0.000 0.447 70 L N -0.415 120.727 121.223 -0.135 0.000 2.083 70 L HA -0.133 4.207 4.340 -0.000 0.000 0.209 70 L C 2.158 179.125 176.870 0.161 0.000 1.083 70 L CA 1.838 56.654 54.840 -0.040 0.000 0.752 70 L CB -0.734 41.325 42.059 0.000 0.000 0.899 70 L HN 0.310 nan 8.230 nan 0.000 0.433 71 L N -0.894 120.393 121.223 0.106 0.000 2.046 71 L HA -0.192 4.148 4.340 -0.000 0.000 0.208 71 L C 2.312 179.053 176.870 -0.215 0.000 1.077 71 L CA 1.801 56.441 54.840 -0.333 0.000 0.747 71 L CB -0.627 41.030 42.059 -0.670 0.000 0.896 71 L HN 0.294 nan 8.230 nan 0.000 0.432 72 L N -1.311 119.824 121.223 -0.146 0.000 2.042 72 L HA -0.255 4.084 4.340 -0.000 0.000 0.210 72 L C 2.519 179.433 176.870 0.072 0.000 1.076 72 L CA 1.419 56.230 54.840 -0.049 0.000 0.749 72 L CB -0.681 41.440 42.059 0.103 0.000 0.893 72 L HN 0.308 nan 8.230 nan 0.000 0.432 73 L N -1.845 119.419 121.223 0.069 0.000 2.093 73 L HA -0.230 4.110 4.340 -0.000 0.000 0.208 73 L C 2.602 179.566 176.870 0.156 0.000 1.085 73 L CA 1.091 55.971 54.840 0.066 0.000 0.755 73 L CB -0.603 41.417 42.059 -0.065 0.000 0.904 73 L HN 0.173 nan 8.230 nan 0.000 0.435 74 Y N 0.749 121.091 120.300 0.070 0.000 2.163 74 Y HA -0.223 4.326 4.550 -0.001 0.000 0.288 74 Y C 2.370 178.372 175.900 0.170 0.000 1.136 74 Y CA 1.489 59.689 58.100 0.167 0.000 1.147 74 Y CB -0.096 38.498 38.460 0.224 0.000 0.987 74 Y HN -0.025 nan 8.280 nan 0.000 0.509 75 L N -1.031 120.305 121.223 0.188 0.000 2.046 75 L HA -0.255 4.085 4.340 -0.000 0.000 0.208 75 L C 2.817 179.795 176.870 0.179 0.000 1.077 75 L CA 1.655 56.568 54.840 0.121 0.000 0.747 75 L CB -0.875 41.194 42.059 0.018 0.000 0.896 75 L HN 0.232 nan 8.230 nan 0.000 0.432 76 S N -0.819 114.997 115.700 0.193 0.000 2.370 76 S HA -0.236 4.234 4.470 -0.000 0.000 0.226 76 S C 2.129 176.951 174.600 0.370 0.000 1.033 76 S CA 1.738 60.123 58.200 0.310 0.000 1.011 76 S CB -0.355 63.000 63.200 0.259 0.000 0.852 76 S HN 0.531 nan 8.310 nan 0.000 0.457 77 C N 1.060 120.513 119.300 0.255 0.000 2.435 77 C HA 0.148 4.608 4.460 -0.000 0.000 0.279 77 C C 2.520 177.713 174.990 0.337 0.000 1.321 77 C CA 0.331 59.508 59.018 0.265 0.000 1.752 77 C CB -1.568 26.256 27.740 0.141 0.000 1.959 77 C HN 0.584 nan 8.230 nan 0.000 0.500 78 L N -0.375 120.982 121.223 0.222 0.000 2.017 78 L HA -0.210 4.130 4.340 -0.000 0.000 0.208 78 L C 2.711 179.753 176.870 0.287 0.000 1.073 78 L CA 1.785 56.719 54.840 0.156 0.000 0.745 78 L CB -0.679 41.416 42.059 0.061 0.000 0.894 78 L HN 0.627 nan 8.230 nan 0.000 0.432 79 W N 1.463 122.818 121.300 0.093 0.000 2.355 79 W HA -0.248 4.411 4.660 -0.001 0.000 0.309 79 W C 2.349 178.811 176.519 -0.096 0.000 1.206 79 W CA 2.159 59.507 57.345 0.006 0.000 1.284 79 W CB -0.072 29.375 29.460 -0.021 0.000 1.145 79 W HN 0.307 nan 8.180 nan 0.000 0.502 80 E N -0.765 119.499 120.200 0.107 0.000 2.077 80 E HA -0.311 4.039 4.350 -0.000 0.000 0.193 80 E C 2.184 178.764 176.600 -0.033 0.000 0.989 80 E CA 1.593 57.977 56.400 -0.027 0.000 0.800 80 E CB -0.857 28.986 29.700 0.238 0.000 0.746 80 E HN 0.267 nan 8.360 nan 0.000 0.452 81 Y N -0.604 119.634 120.300 -0.104 0.000 2.200 81 Y HA -0.240 4.310 4.550 -0.001 0.000 0.290 81 Y C 1.440 177.081 175.900 -0.432 0.000 1.137 81 Y CA 1.854 59.798 58.100 -0.260 0.000 1.163 81 Y CB -0.115 38.167 38.460 -0.295 0.000 0.988 81 Y HN 0.135 nan 8.280 nan 0.000 0.518 82 Y N -1.634 118.600 120.300 -0.110 0.000 2.389 82 Y HA -0.021 4.529 4.550 0.000 0.000 0.292 82 Y C 2.142 177.821 175.900 -0.369 0.000 1.117 82 Y CA 0.535 58.489 58.100 -0.244 0.000 1.195 82 Y CB -0.022 38.332 38.460 -0.176 0.000 1.076 82 Y HN 0.026 nan 8.280 nan 0.000 0.548 83 I N -1.524 118.801 120.570 -0.410 0.000 2.556 83 I HA -0.073 4.096 4.170 -0.000 0.000 0.251 83 I C 2.019 177.868 176.117 -0.447 0.000 1.105 83 I CA 0.824 61.752 61.300 -0.618 0.000 1.436 83 I CB -1.048 36.119 38.000 -1.389 0.000 1.139 83 I HN -0.000 nan 8.210 nan 0.000 0.438 84 V N 1.054 120.713 119.914 -0.425 0.000 2.379 84 V HA -0.109 4.011 4.120 -0.000 0.000 0.243 84 V C 2.123 178.116 176.094 -0.168 0.000 1.035 84 V CA 1.425 63.576 62.300 -0.249 0.000 1.035 84 V CB -0.552 31.137 31.823 -0.222 0.000 0.673 84 V HN 0.310 nan 8.190 nan 0.000 0.457 85 K N 0.001 120.285 120.400 -0.193 0.000 2.426 85 K HA 0.190 4.510 4.320 -0.000 0.000 0.193 85 K C -0.018 176.446 176.600 -0.227 0.000 1.028 85 K CA -0.114 56.062 56.287 -0.184 0.000 1.047 85 K CB 0.310 32.692 32.500 -0.197 0.000 0.821 85 K HN 0.109 nan 8.250 nan 0.000 0.513 86 L N 0.961 122.041 121.223 -0.237 0.000 3.717 86 L HA -0.206 4.133 4.340 -0.000 0.000 0.414 86 L C -0.531 176.199 176.870 -0.233 0.000 1.228 86 L CA 0.762 55.484 54.840 -0.197 0.000 0.918 86 L CB -3.384 38.592 42.059 -0.138 0.000 1.865 86 L HN 0.033 nan 8.230 nan 0.000 0.922 87 S N -0.557 114.901 115.700 -0.404 0.000 2.585 87 S HA 0.288 4.758 4.470 -0.000 0.000 0.273 87 S C 0.541 175.019 174.600 -0.203 0.000 1.339 87 S CA -0.440 57.454 58.200 -0.511 0.000 1.028 87 S CB 1.794 64.178 63.200 -1.361 0.000 0.906 87 S HN 0.443 nan 8.310 nan 0.000 0.528 88 Q N 1.400 121.135 119.800 -0.110 0.000 2.314 88 Q HA 0.356 4.695 4.340 -0.000 0.000 0.258 88 Q C -0.300 175.780 176.000 0.133 0.000 0.954 88 Q CA -0.282 55.527 55.803 0.010 0.000 0.890 88 Q CB 0.507 29.244 28.738 -0.002 0.000 1.210 88 Q HN 0.801 nan 8.270 nan 0.000 0.410 100 L N 1.728 122.915 121.223 -0.061 0.000 2.410 100 L HA 0.403 4.743 4.340 -0.000 0.000 0.273 100 L C 1.297 178.156 176.870 -0.018 0.000 1.144 100 L CA 1.256 56.069 54.840 -0.044 0.000 0.863 100 L CB 0.674 42.692 42.059 -0.068 0.000 1.140 100 L HN 0.719 nan 8.230 nan 0.000 0.463 101 T N 0.641 115.191 114.554 -0.007 0.000 3.015 101 T HA 0.308 4.657 4.350 -0.000 0.000 0.250 101 T C 0.560 175.263 174.700 0.004 0.000 1.057 101 T CA -0.032 62.069 62.100 0.002 0.000 1.066 101 T CB 0.216 69.086 68.868 0.003 0.000 0.959 101 T HN 0.413 nan 8.240 nan 0.000 0.488 102 K N 0.575 120.977 120.400 0.003 0.000 2.527 102 K HA 0.530 4.850 4.320 -0.000 0.000 0.260 102 K C -1.893 174.707 176.600 0.001 0.000 0.937 102 K CA -0.817 55.471 56.287 0.002 0.000 0.826 102 K CB 2.762 35.266 32.500 0.006 0.000 1.359 102 K HN 0.114 nan 8.250 nan 0.000 0.434 103 L N 3.598 124.817 121.223 -0.006 0.000 2.264 103 L HA 0.355 4.695 4.340 -0.000 0.000 0.289 103 L C -2.478 174.388 176.870 -0.008 0.000 1.044 103 L CA -1.587 53.252 54.840 -0.002 0.000 0.807 103 L CB 0.966 43.008 42.059 -0.029 0.000 1.192 103 L HN 0.274 nan 8.230 nan 0.000 0.425 104 P HA 0.170 nan 4.420 nan 0.000 0.266 104 P C -1.226 176.090 177.300 0.028 0.000 1.215 104 P CA 0.184 63.271 63.100 -0.022 0.000 0.763 104 P CB 0.549 32.207 31.700 -0.069 0.000 0.806 105 T N 2.262 116.848 114.554 0.052 0.000 2.909 105 T HA 0.526 4.875 4.350 -0.000 0.000 0.299 105 T C -1.067 173.707 174.700 0.124 0.000 1.073 105 T CA -0.571 61.596 62.100 0.112 0.000 0.999 105 T CB 1.788 70.709 68.868 0.089 0.000 1.098 105 T HN 0.161 nan 8.240 nan 0.000 0.477 106 V N 3.599 123.571 119.914 0.096 0.000 2.623 106 V HA 0.807 4.927 4.120 -0.000 0.000 0.304 106 V C -1.986 174.211 176.094 0.172 0.000 1.054 106 V CA -0.870 61.419 62.300 -0.018 0.000 0.882 106 V CB 1.396 32.824 31.823 -0.659 0.000 1.002 106 V HN 0.802 nan 8.190 nan 0.000 0.424 107 F N 8.242 128.215 119.950 0.039 0.000 2.493 107 F HA 0.688 5.214 4.527 -0.001 0.000 0.329 107 F C -0.725 175.028 175.800 -0.078 0.000 1.126 107 F CA -1.548 56.466 58.000 0.024 0.000 0.937 107 F CB 1.559 40.602 39.000 0.072 0.000 1.146 107 F HN 0.366 nan 8.300 nan 0.000 0.442 108 I N 5.488 125.710 120.570 -0.579 0.000 2.291 108 I HA 0.167 4.337 4.170 -0.000 0.000 0.292 108 I C 0.033 175.327 176.117 -1.371 0.000 1.064 108 I CA -0.235 60.586 61.300 -0.798 0.000 1.269 108 I CB 0.095 37.820 38.000 -0.457 0.000 1.418 108 I HN 0.509 nan 8.210 nan 0.000 0.485 109 D N 5.972 125.566 120.400 -1.343 0.000 2.253 109 D HA 0.435 5.074 4.640 -0.000 0.000 0.249 109 D C -0.665 175.149 176.300 -0.811 0.000 1.049 109 D CA 0.020 53.353 54.000 -1.111 0.000 0.929 109 D CB 0.873 41.309 40.800 -0.606 0.000 1.176 109 D HN 0.479 nan 8.370 nan 0.000 0.437 110 H N -0.695 118.285 119.070 -0.151 0.000 2.980 110 H HA 0.178 4.734 4.556 -0.000 0.000 0.367 110 H C 0.123 175.423 175.328 -0.048 0.000 1.206 110 H CA -0.742 55.254 56.048 -0.087 0.000 1.126 110 H CB 1.554 31.282 29.762 -0.056 0.000 1.838 110 H HN 0.290 nan 8.280 nan 0.000 0.552 111 D N -0.326 120.130 120.400 0.093 0.000 2.348 111 D HA -0.136 4.504 4.640 -0.000 0.000 0.216 111 D C 0.507 176.812 176.300 0.009 0.000 0.970 111 D CA 0.662 54.679 54.000 0.029 0.000 0.889 111 D CB 0.037 40.842 40.800 0.008 0.000 0.912 111 D HN 0.640 nan 8.370 nan 0.000 0.524 112 D N -0.598 119.810 120.400 0.012 0.000 2.593 112 D HA 0.051 4.690 4.640 -0.000 0.000 0.241 112 D C -0.342 175.901 176.300 -0.095 0.000 1.257 112 D CA -0.491 53.468 54.000 -0.068 0.000 0.828 112 D CB -0.616 40.128 40.800 -0.092 0.000 1.049 112 D HN -0.171 nan 8.370 nan 0.000 0.490 113 T N 0.792 115.354 114.554 0.012 0.000 2.907 113 T HA 0.217 4.567 4.350 -0.000 0.000 0.298 113 T C 0.207 174.900 174.700 -0.012 0.000 1.017 113 T CA -0.302 61.837 62.100 0.064 0.000 1.118 113 T CB 0.337 69.341 68.868 0.226 0.000 0.948 113 T HN -0.044 nan 8.240 nan 0.000 0.531 114 F N 2.330 122.277 119.950 -0.006 0.000 2.608 114 F HA 0.118 4.644 4.527 -0.001 0.000 0.380 114 F C 1.666 177.438 175.800 -0.046 0.000 1.083 114 F CA -0.151 57.809 58.000 -0.067 0.000 1.266 114 F CB 0.560 39.460 39.000 -0.167 0.000 1.076 114 F HN 0.491 nan 8.300 nan 0.000 0.574 115 K N 1.362 121.845 120.400 0.138 0.000 2.103 115 K HA -0.147 4.173 4.320 -0.000 0.000 0.207 115 K C 1.806 178.444 176.600 0.062 0.000 1.048 115 K CA 1.914 58.248 56.287 0.079 0.000 0.930 115 K CB -0.454 32.075 32.500 0.047 0.000 0.716 115 K HN 0.705 nan 8.250 nan 0.000 0.444 116 T N 1.021 115.599 114.554 0.041 0.000 2.759 116 T HA -0.132 4.217 4.350 -0.000 0.000 0.269 116 T C 1.486 176.183 174.700 -0.005 0.000 1.042 116 T CA 1.308 63.389 62.100 -0.032 0.000 1.140 116 T CB -0.216 68.545 68.868 -0.179 0.000 0.864 116 T HN 0.098 nan 8.240 nan 0.000 0.455 117 L N 1.260 122.482 121.223 -0.001 0.000 2.072 117 L HA 0.025 4.365 4.340 -0.000 0.000 0.205 117 L C 2.423 179.300 176.870 0.012 0.000 1.079 117 L CA 1.642 56.480 54.840 -0.004 0.000 0.752 117 L CB -0.604 41.453 42.059 -0.002 0.000 0.906 117 L HN 0.100 nan 8.230 nan 0.000 0.436 118 E N -0.079 120.143 120.200 0.036 0.000 2.070 118 E HA -0.237 4.112 4.350 -0.000 0.000 0.197 118 E C 1.923 178.532 176.600 0.015 0.000 1.004 118 E CA 1.463 57.876 56.400 0.022 0.000 0.805 118 E CB -0.496 29.251 29.700 0.078 0.000 0.744 118 E HN 0.547 nan 8.360 nan 0.000 0.451 119 N N 0.458 119.185 118.700 0.044 0.000 2.120 119 N HA -0.140 4.600 4.740 -0.000 0.000 0.188 119 N C 1.637 177.181 175.510 0.056 0.000 1.024 119 N CA 0.704 53.779 53.050 0.042 0.000 0.852 119 N CB -0.616 37.901 38.487 0.049 0.000 1.003 119 N HN 0.128 nan 8.380 nan 0.000 0.424 120 F N 1.380 121.298 119.950 -0.055 0.000 2.186 120 F HA 0.056 4.583 4.527 0.000 0.000 0.299 120 F C 1.997 177.784 175.800 -0.022 0.000 1.090 120 F CA 0.765 58.743 58.000 -0.036 0.000 1.307 120 F CB -0.174 38.800 39.000 -0.044 0.000 1.019 120 F HN -0.078 nan 8.300 nan 0.000 0.489 121 I N 0.258 120.834 120.570 0.011 0.000 2.208 121 I HA -0.306 3.863 4.170 -0.000 0.000 0.245 121 I C 2.535 178.618 176.117 -0.056 0.000 1.097 121 I CA 1.909 63.172 61.300 -0.062 0.000 1.363 121 I CB -0.630 37.178 38.000 -0.320 0.000 1.051 121 I HN 0.246 nan 8.210 nan 0.000 0.413 122 E N 0.882 121.042 120.200 -0.066 0.000 2.077 122 E HA -0.236 4.114 4.350 -0.000 0.000 0.193 122 E C 1.987 178.522 176.600 -0.108 0.000 0.989 122 E CA 1.194 57.561 56.400 -0.054 0.000 0.800 122 E CB 0.136 29.818 29.700 -0.031 0.000 0.746 122 E HN 0.400 nan 8.360 nan 0.000 0.452 123 E N -0.119 119.983 120.200 -0.163 0.000 2.152 123 E HA -0.107 4.243 4.350 -0.000 0.000 0.192 123 E C 2.247 178.647 176.600 -0.333 0.000 0.983 123 E CA 1.602 57.873 56.400 -0.214 0.000 0.818 123 E CB -0.254 29.328 29.700 -0.196 0.000 0.758 123 E HN 0.467 nan 8.360 nan 0.000 0.467 124 T N -0.734 113.552 114.554 -0.447 0.000 2.985 124 T HA -0.082 4.268 4.350 -0.000 0.000 0.266 124 T C 2.124 176.634 174.700 -0.317 0.000 1.076 124 T CA 1.246 63.032 62.100 -0.523 0.000 1.135 124 T CB -0.226 68.346 68.868 -0.492 0.000 0.890 124 T HN 0.129 nan 8.240 nan 0.000 0.480 125 S N 1.883 117.492 115.700 -0.151 0.000 2.382 125 S HA -0.007 4.463 4.470 -0.000 0.000 0.228 125 S C 2.040 176.568 174.600 -0.120 0.000 1.027 125 S CA 0.732 58.877 58.200 -0.092 0.000 0.991 125 S CB -0.947 62.241 63.200 -0.020 0.000 0.823 125 S HN 0.509 nan 8.310 nan 0.000 0.469 126 L N 1.009 122.141 121.223 -0.153 0.000 2.027 126 L HA -0.007 4.333 4.340 -0.000 0.000 0.206 126 L C 3.169 179.921 176.870 -0.195 0.000 1.074 126 L CA 1.718 56.472 54.840 -0.142 0.000 0.745 126 L CB -0.458 41.522 42.059 -0.132 0.000 0.898 126 L HN 0.360 nan 8.230 nan 0.000 0.433 127 R N -0.506 119.794 120.500 -0.334 0.000 2.091 127 R HA -0.209 4.130 4.340 -0.000 0.000 0.238 127 R C 1.711 177.802 176.300 -0.350 0.000 1.136 127 R CA 1.763 57.604 56.100 -0.433 0.000 0.959 127 R CB -0.154 29.715 30.300 -0.717 0.000 0.856 127 R HN 0.267 nan 8.270 nan 0.000 0.437 128 Y N 0.361 120.568 120.300 -0.156 0.000 2.461 128 Y HA 0.309 4.859 4.550 -0.001 0.000 0.277 128 Y C 0.467 176.282 175.900 -0.141 0.000 1.182 128 Y CA -0.331 57.670 58.100 -0.165 0.000 1.276 128 Y CB 0.277 38.590 38.460 -0.246 0.000 1.087 128 Y HN -0.035 nan 8.280 nan 0.000 0.519 129 S N 0.793 116.486 115.700 -0.011 0.000 3.631 129 S HA -0.179 4.291 4.470 -0.000 0.000 0.366 129 S C -0.056 174.533 174.600 -0.019 0.000 0.993 129 S CA 0.113 58.303 58.200 -0.016 0.000 1.167 129 S CB -1.925 61.273 63.200 -0.003 0.000 0.909 129 S HN 0.336 nan 8.310 nan 0.000 0.478 130 L N 1.034 122.236 121.223 -0.036 0.000 2.371 130 L HA 0.431 4.771 4.340 -0.000 0.000 0.272 130 L C 0.840 177.707 176.870 -0.005 0.000 1.124 130 L CA -0.210 54.602 54.840 -0.046 0.000 0.816 130 L CB 1.257 43.262 42.059 -0.090 0.000 1.129 130 L HN 0.313 nan 8.230 nan 0.000 0.448 131 S N 3.786 119.492 115.700 0.010 0.000 2.464 131 S HA 0.335 4.805 4.470 -0.000 0.000 0.313 131 S C -0.564 174.085 174.600 0.082 0.000 1.078 131 S CA -0.705 57.519 58.200 0.040 0.000 1.096 131 S CB 0.024 63.241 63.200 0.028 0.000 1.032 131 S HN 0.385 nan 8.310 nan 0.000 0.498 132 L N 7.151 128.439 121.223 0.108 0.000 2.257 132 L HA 0.482 4.822 4.340 -0.000 0.000 0.290 132 L C -0.836 176.175 176.870 0.235 0.000 1.044 132 L CA -0.531 54.407 54.840 0.164 0.000 0.810 132 L CB 0.543 42.685 42.059 0.138 0.000 1.193 132 L HN 0.704 nan 8.230 nan 0.000 0.425 133 Y N 4.814 125.208 120.300 0.157 0.000 2.327 133 Y HA 0.440 4.990 4.550 -0.001 0.000 0.336 133 Y C -0.347 175.635 175.900 0.137 0.000 1.035 133 Y CA -0.219 58.002 58.100 0.202 0.000 1.165 133 Y CB 0.810 39.488 38.460 0.364 0.000 1.181 133 Y HN 0.624 nan 8.280 nan 0.000 0.494 134 E N 4.574 124.681 120.200 -0.154 0.000 2.165 134 E HA 0.232 4.582 4.350 -0.000 0.000 0.266 134 E C -0.686 175.691 176.600 -0.373 0.000 0.889 134 E CA -0.752 55.587 56.400 -0.102 0.000 0.756 134 E CB 1.522 31.239 29.700 0.029 0.000 1.131 134 E HN 0.790 nan 8.360 nan 0.000 0.411 135 S N 2.069 117.602 115.700 -0.280 0.000 2.596 135 S HA 0.007 4.476 4.470 -0.000 0.000 0.260 135 S C 0.243 174.684 174.600 -0.266 0.000 1.336 135 S CA -0.712 57.343 58.200 -0.241 0.000 0.993 135 S CB 0.829 63.891 63.200 -0.229 0.000 0.923 135 S HN 0.489 nan 8.310 nan 0.000 0.567 136 D N -0.119 120.166 120.400 -0.193 0.000 2.346 136 D HA 0.098 4.738 4.640 -0.000 0.000 0.260 136 D C 1.216 177.422 176.300 -0.156 0.000 1.252 136 D CA -0.249 53.660 54.000 -0.152 0.000 0.895 136 D CB 0.551 41.289 40.800 -0.104 0.000 1.097 136 D HN 0.681 nan 8.370 nan 0.000 0.489 137 R N 2.874 123.289 120.500 -0.141 0.000 2.117 137 R HA -0.142 4.197 4.340 -0.000 0.000 0.243 137 R C 0.186 176.446 176.300 -0.067 0.000 1.143 137 R CA 1.389 57.420 56.100 -0.115 0.000 0.968 137 R CB 0.266 30.529 30.300 -0.062 0.000 0.863 137 R HN 0.398 nan 8.270 nan 0.000 0.444 138 D N -0.117 120.249 120.400 -0.057 0.000 2.424 138 D HA 0.038 4.677 4.640 -0.000 0.000 0.220 138 D C -0.616 175.663 176.300 -0.036 0.000 1.150 138 D CA 0.108 54.087 54.000 -0.036 0.000 0.831 138 D CB 0.534 41.316 40.800 -0.030 0.000 0.981 138 D HN 0.150 nan 8.370 nan 0.000 0.500 139 K N 0.773 121.145 120.400 -0.047 0.000 2.213 139 K HA 0.247 4.567 4.320 -0.000 0.000 0.270 139 K C -0.700 175.883 176.600 -0.028 0.000 1.002 139 K CA -0.525 55.738 56.287 -0.040 0.000 0.868 139 K CB 1.526 33.996 32.500 -0.050 0.000 1.093 139 K HN -0.105 nan 8.250 nan 0.000 0.454 140 C N 6.395 125.684 119.300 -0.019 0.000 2.416 140 C HA 0.260 4.719 4.460 -0.000 0.000 0.355 140 C C -0.800 174.180 174.990 -0.015 0.000 1.211 140 C CA 0.037 59.049 59.018 -0.009 0.000 1.699 140 C CB -1.709 26.025 27.740 -0.010 0.000 2.310 140 C HN 0.944 nan 8.230 nan 0.000 0.539 141 E N 3.282 123.476 120.200 -0.011 0.000 2.390 141 E HA 0.461 4.811 4.350 -0.000 0.000 0.280 141 E C -0.672 175.918 176.600 -0.017 0.000 0.992 141 E CA -0.649 55.735 56.400 -0.027 0.000 0.790 141 E CB 0.943 30.617 29.700 -0.043 0.000 1.248 141 E HN 0.499 nan 8.360 nan 0.000 0.447 142 T N -0.977 113.550 114.554 -0.045 0.000 2.766 142 T HA 0.124 4.474 4.350 -0.000 0.000 0.295 142 T C 1.247 175.913 174.700 -0.058 0.000 1.024 142 T CA -0.433 61.639 62.100 -0.047 0.000 1.018 142 T CB 0.916 69.723 68.868 -0.102 0.000 1.002 142 T HN 0.715 nan 8.240 nan 0.000 0.532 143 M N 0.959 120.558 119.600 -0.002 0.000 2.149 143 M HA -0.081 4.399 4.480 -0.000 0.000 0.261 143 M C 2.378 178.560 176.300 -0.198 0.000 1.064 143 M CA 2.121 57.453 55.300 0.054 0.000 1.102 143 M CB -0.807 31.984 32.600 0.317 0.000 1.369 143 M HN 0.926 nan 8.290 nan 0.000 0.408 144 A N 0.049 122.446 122.820 -0.705 0.000 1.902 144 A HA -0.198 4.122 4.320 -0.000 0.000 0.217 144 A C 1.802 179.120 177.584 -0.444 0.000 1.181 144 A CA 1.939 53.233 52.037 -1.239 0.000 0.623 144 A CB -0.733 17.372 19.000 -1.492 0.000 0.818 144 A HN 0.668 nan 8.150 nan 0.000 0.443 145 E N -0.282 119.754 120.200 -0.273 0.000 2.106 145 E HA -0.054 4.296 4.350 -0.000 0.000 0.192 145 E C 2.272 178.830 176.600 -0.071 0.000 0.984 145 E CA 0.830 57.152 56.400 -0.130 0.000 0.806 145 E CB -0.262 29.377 29.700 -0.103 0.000 0.750 145 E HN 0.620 nan 8.360 nan 0.000 0.458 146 A N 0.619 123.380 122.820 -0.099 0.000 1.930 146 A HA -0.150 4.170 4.320 -0.000 0.000 0.217 146 A C 1.804 179.317 177.584 -0.119 0.000 1.175 146 A CA 1.037 53.001 52.037 -0.123 0.000 0.627 146 A CB -0.615 18.248 19.000 -0.229 0.000 0.815 146 A HN 0.170 nan 8.150 nan 0.000 0.443 147 F N -0.108 119.841 119.950 -0.001 0.000 2.325 147 F HA -0.048 4.478 4.527 -0.000 0.000 0.299 147 F C 2.303 178.205 175.800 0.170 0.000 1.090 147 F CA 1.470 59.540 58.000 0.116 0.000 1.392 147 F CB -0.184 38.969 39.000 0.255 0.000 1.053 147 F HN 0.306 nan 8.300 nan 0.000 0.521 148 E N 0.178 120.512 120.200 0.224 0.000 2.077 148 E HA -0.151 4.199 4.350 -0.000 0.000 0.193 148 E C 2.060 178.733 176.600 0.121 0.000 0.989 148 E CA 2.050 58.546 56.400 0.160 0.000 0.800 148 E CB -0.609 29.129 29.700 0.063 0.000 0.746 148 E HN 0.222 nan 8.360 nan 0.000 0.452 149 T N 0.397 115.008 114.554 0.096 0.000 2.708 149 T HA -0.131 4.219 4.350 -0.000 0.000 0.266 149 T C 1.484 176.243 174.700 0.099 0.000 1.037 149 T CA 1.288 63.440 62.100 0.086 0.000 1.146 149 T CB -0.617 68.307 68.868 0.094 0.000 0.865 149 T HN 0.295 nan 8.240 nan 0.000 0.435 150 F N 1.964 121.873 119.950 -0.068 0.000 2.091 150 F HA -0.092 4.435 4.527 0.000 0.000 0.299 150 F C 1.835 177.597 175.800 -0.064 0.000 1.103 150 F CA 1.273 59.119 58.000 -0.257 0.000 1.228 150 F CB -0.521 38.221 39.000 -0.431 0.000 0.984 150 F HN 0.056 nan 8.300 nan 0.000 0.477 151 L N -0.179 121.056 121.223 0.020 0.000 2.275 151 L HA -0.188 4.152 4.340 -0.000 0.000 0.215 151 L C 2.367 179.180 176.870 -0.095 0.000 1.119 151 L CA 1.028 55.834 54.840 -0.056 0.000 0.790 151 L CB -0.775 41.368 42.059 0.141 0.000 0.919 151 L HN 0.272 nan 8.230 nan 0.000 0.443 152 Q N -0.615 119.140 119.800 -0.075 0.000 2.123 152 Q HA -0.130 4.210 4.340 -0.000 0.000 0.199 152 Q C 2.360 178.247 176.000 -0.187 0.000 0.966 152 Q CA 1.192 56.943 55.803 -0.087 0.000 0.845 152 Q CB -0.017 28.693 28.738 -0.046 0.000 0.907 152 Q HN 0.359 nan 8.270 nan 0.000 0.439 153 V N -0.277 119.457 119.914 -0.300 0.000 2.453 153 V HA -0.134 3.986 4.120 -0.000 0.000 0.247 153 V C 0.448 176.023 176.094 -0.866 0.000 1.048 153 V CA 1.272 63.238 62.300 -0.557 0.000 1.049 153 V CB -0.096 31.371 31.823 -0.593 0.000 0.672 153 V HN 0.201 nan 8.190 nan 0.000 0.457 154 F N 0.866 120.575 119.950 -0.402 0.000 2.531 154 F HA 0.403 4.930 4.527 -0.001 0.000 0.333 154 F C -1.635 174.001 175.800 -0.273 0.000 1.292 154 F CA -2.397 55.371 58.000 -0.386 0.000 1.184 154 F CB 0.834 39.449 39.000 -0.643 0.000 1.426 154 F HN 0.061 nan 8.300 nan 0.000 0.559 155 P HA -0.155 nan 4.420 nan 0.000 0.230 155 P C 1.096 178.422 177.300 0.042 0.000 1.158 155 P CA 1.020 64.118 63.100 -0.004 0.000 0.769 155 P CB 0.230 31.923 31.700 -0.012 0.000 0.807 156 E N 0.042 120.278 120.200 0.060 0.000 2.418 156 E HA -0.040 4.310 4.350 -0.000 0.000 0.197 156 E C -0.070 176.581 176.600 0.085 0.000 1.026 156 E CA 0.542 56.990 56.400 0.080 0.000 0.862 156 E CB -1.310 28.442 29.700 0.087 0.000 0.799 156 E HN 0.074 nan 8.360 nan 0.000 0.518 157 T N 2.021 116.610 114.554 0.058 0.000 2.853 157 T HA 0.149 4.499 4.350 -0.000 0.000 0.298 157 T C 0.631 175.377 174.700 0.077 0.000 0.978 157 T CA -0.003 62.124 62.100 0.045 0.000 1.152 157 T CB 1.250 70.126 68.868 0.013 0.000 0.914 157 T HN 0.134 nan 8.240 nan 0.000 0.539 158 K N 1.090 121.532 120.400 0.069 0.000 2.399 158 K HA 0.466 4.786 4.320 -0.000 0.000 0.196 158 K C 0.492 177.063 176.600 -0.048 0.000 1.103 158 K CA -0.068 56.279 56.287 0.101 0.000 0.986 158 K CB 0.862 33.498 32.500 0.227 0.000 0.952 158 K HN 0.633 nan 8.250 nan 0.000 0.541 159 A N 1.283 123.985 122.820 -0.196 0.000 2.574 159 A HA 0.658 4.978 4.320 -0.000 0.000 0.297 159 A C -1.492 175.955 177.584 -0.229 0.000 1.062 159 A CA -0.687 51.167 52.037 -0.305 0.000 0.686 159 A CB 1.225 19.714 19.000 -0.852 0.000 1.285 159 A HN 0.080 nan 8.150 nan 0.000 0.403 160 I N 1.760 122.210 120.570 -0.201 0.000 2.533 160 I HA 0.389 4.559 4.170 -0.000 0.000 0.290 160 I C -0.608 175.357 176.117 -0.252 0.000 1.056 160 I CA -1.099 60.041 61.300 -0.268 0.000 1.057 160 I CB 2.149 39.862 38.000 -0.477 0.000 1.240 160 I HN 0.370 nan 8.210 nan 0.000 0.423 161 V N 6.883 126.585 119.914 -0.354 0.000 2.583 161 V HA 0.414 4.534 4.120 -0.000 0.000 0.287 161 V C 0.055 175.802 176.094 -0.578 0.000 1.051 161 V CA -0.106 61.904 62.300 -0.484 0.000 1.010 161 V CB 1.281 32.653 31.823 -0.750 0.000 0.988 161 V HN 0.439 nan 8.190 nan 0.000 0.478 162 I N 2.734 123.050 120.570 -0.422 0.000 2.619 162 I HA 0.464 4.634 4.170 -0.000 0.000 0.292 162 I C 0.898 176.851 176.117 -0.274 0.000 1.100 162 I CA -0.512 60.595 61.300 -0.322 0.000 1.043 162 I CB 2.097 39.966 38.000 -0.218 0.000 1.239 162 I HN 0.664 nan 8.210 nan 0.000 0.420 163 G N 6.075 114.745 108.800 -0.217 0.000 3.562 163 G HA2 0.261 4.221 3.960 -0.000 0.000 0.279 163 G HA3 0.261 4.221 3.960 -0.000 0.000 0.279 163 G C 0.127 174.940 174.900 -0.145 0.000 1.314 163 G CA -0.022 44.971 45.100 -0.177 0.000 1.189 163 G HN 0.530 nan 8.290 nan 0.000 0.562 164 I N 0.112 120.599 120.570 -0.137 0.000 2.638 164 I HA 0.442 4.612 4.170 -0.000 0.000 0.286 164 I C 0.136 176.170 176.117 -0.139 0.000 1.088 164 I CA -0.731 60.505 61.300 -0.107 0.000 1.397 164 I CB 0.673 38.619 38.000 -0.091 0.000 1.414 164 I HN 0.087 nan 8.210 nan 0.000 0.566 165 R N 4.654 125.093 120.500 -0.102 0.000 2.803 165 R HA 0.346 4.686 4.340 -0.000 0.000 0.276 165 R C 0.650 176.915 176.300 -0.058 0.000 0.978 165 R CA -0.817 55.219 56.100 -0.106 0.000 0.939 165 R CB 1.079 31.348 30.300 -0.051 0.000 1.179 165 R HN 0.612 nan 8.270 nan 0.000 0.472 166 H N 0.442 119.514 119.070 0.003 0.000 2.457 166 H HA -0.108 4.448 4.556 -0.000 0.000 0.297 166 H C 1.545 176.861 175.328 -0.019 0.000 1.092 166 H CA 2.202 58.246 56.048 -0.006 0.000 1.309 166 H CB 0.071 29.831 29.762 -0.003 0.000 1.382 166 H HN 0.667 nan 8.280 nan 0.000 0.535 167 T N -1.541 113.078 114.554 0.108 0.000 3.085 167 T HA -0.038 4.311 4.350 -0.000 0.000 0.263 167 T C 0.594 175.310 174.700 0.026 0.000 1.127 167 T CA -0.009 62.121 62.100 0.049 0.000 1.103 167 T CB 0.103 68.994 68.868 0.038 0.000 0.921 167 T HN 0.028 nan 8.240 nan 0.000 0.510 168 D N 2.853 123.272 120.400 0.031 0.000 2.360 168 D HA 0.287 4.927 4.640 -0.000 0.000 0.242 168 D C -2.485 173.829 176.300 0.024 0.000 1.184 168 D CA -1.940 52.079 54.000 0.031 0.000 0.930 168 D CB 0.456 41.279 40.800 0.037 0.000 1.161 168 D HN 0.112 nan 8.370 nan 0.000 0.447 169 P HA -0.021 nan 4.420 nan 0.000 0.262 169 P C -0.117 177.239 177.300 0.093 0.000 1.182 169 P CA 0.203 63.264 63.100 -0.065 0.000 0.761 169 P CB 0.047 31.762 31.700 0.023 0.000 0.795 170 F N 0.792 120.764 119.950 0.038 0.000 3.006 170 F HA -0.209 4.318 4.527 -0.000 0.000 0.289 170 F C 1.624 177.451 175.800 0.044 0.000 0.772 170 F CA 1.149 59.176 58.000 0.045 0.000 1.162 170 F CB -2.389 36.633 39.000 0.037 0.000 1.382 170 F HN 0.487 nan 8.300 nan 0.000 0.406 171 G N -0.415 108.468 108.800 0.138 0.000 2.712 171 G HA2 -0.074 3.885 3.960 -0.000 0.000 0.212 171 G HA3 -0.074 3.885 3.960 -0.000 0.000 0.212 171 G C 1.248 176.265 174.900 0.196 0.000 1.142 171 G CA 0.606 45.790 45.100 0.139 0.000 0.789 171 G HN 0.542 nan 8.290 nan 0.000 0.535 172 E N 0.263 120.492 120.200 0.048 0.000 2.085 172 E HA -0.193 4.157 4.350 -0.000 0.000 0.194 172 E C 1.355 177.830 176.600 -0.208 0.000 0.994 172 E CA 0.854 57.159 56.400 -0.158 0.000 0.801 172 E CB -0.083 29.380 29.700 -0.395 0.000 0.743 172 E HN 0.521 nan 8.360 nan 0.000 0.453 173 H N -0.461 118.668 119.070 0.099 0.000 2.549 173 H HA 0.195 4.751 4.556 -0.001 0.000 0.279 173 H C 0.282 175.673 175.328 0.105 0.000 1.018 173 H CA -0.092 56.001 56.048 0.075 0.000 1.175 173 H CB 0.175 29.967 29.762 0.050 0.000 1.485 173 H HN 0.144 nan 8.280 nan 0.000 0.543 174 L N 1.368 122.734 121.223 0.239 0.000 2.452 174 L HA 0.134 4.474 4.340 -0.000 0.000 0.267 174 L C 0.407 177.379 176.870 0.170 0.000 1.188 174 L CA 0.459 55.385 54.840 0.143 0.000 0.821 174 L CB 0.634 42.723 42.059 0.050 0.000 1.102 174 L HN -0.021 nan 8.230 nan 0.000 0.470 175 K N 1.828 122.278 120.400 0.083 0.000 2.395 175 K HA 0.340 4.660 4.320 -0.000 0.000 0.247 175 K C -1.926 174.701 176.600 0.044 0.000 0.973 175 K CA -1.623 54.716 56.287 0.087 0.000 0.828 175 K CB 1.867 34.416 32.500 0.083 0.000 1.272 175 K HN 0.130 nan 8.250 nan 0.000 0.439 176 P HA -0.088 nan 4.420 nan 0.000 0.218 176 P C -0.369 176.957 177.300 0.043 0.000 1.148 176 P CA 1.227 64.350 63.100 0.039 0.000 0.822 176 P CB 0.279 32.012 31.700 0.055 0.000 0.784 177 I N -0.464 120.156 120.570 0.084 0.000 2.500 177 I HA 0.289 4.458 4.170 -0.000 0.000 0.286 177 I C -0.500 175.744 176.117 0.211 0.000 1.063 177 I CA -0.658 60.728 61.300 0.143 0.000 1.062 177 I CB 1.761 39.872 38.000 0.185 0.000 1.223 177 I HN -0.068 nan 8.210 nan 0.000 0.435 178 Q N 4.867 124.797 119.800 0.216 0.000 2.472 178 Q HA 0.523 4.863 4.340 -0.000 0.000 0.281 178 Q C -1.692 174.252 176.000 -0.094 0.000 0.997 178 Q CA -1.287 54.594 55.803 0.130 0.000 0.828 178 Q CB 2.241 30.989 28.738 0.018 0.000 1.443 178 Q HN 0.348 nan 8.270 nan 0.000 0.390 179 K N 1.240 121.430 120.400 -0.351 0.000 2.276 179 K HA 0.187 4.507 4.320 -0.000 0.000 0.259 179 K C 0.157 176.490 176.600 -0.446 0.000 1.001 179 K CA 0.460 56.405 56.287 -0.571 0.000 0.927 179 K CB 0.524 32.694 32.500 -0.550 0.000 0.969 179 K HN 0.768 nan 8.250 nan 0.000 0.490 180 T N -0.695 113.512 114.554 -0.578 0.000 2.734 180 T HA 0.009 4.359 4.350 -0.000 0.000 0.314 180 T C 0.271 174.740 174.700 -0.386 0.000 1.057 180 T CA -0.792 60.933 62.100 -0.624 0.000 1.047 180 T CB 0.433 68.812 68.868 -0.815 0.000 0.991 180 T HN 0.338 nan 8.240 nan 0.000 0.540 181 D N 0.056 120.249 120.400 -0.344 0.000 2.371 181 D HA 0.350 4.990 4.640 -0.000 0.000 0.242 181 D C 1.461 177.734 176.300 -0.044 0.000 1.218 181 D CA 0.016 53.920 54.000 -0.161 0.000 0.945 181 D CB 0.649 41.375 40.800 -0.123 0.000 1.137 181 D HN 0.705 nan 8.370 nan 0.000 0.464 182 A N 1.607 124.414 122.820 -0.021 0.000 2.019 182 A HA -0.204 4.116 4.320 -0.000 0.000 0.219 182 A C 1.421 179.030 177.584 0.041 0.000 1.164 182 A CA 1.274 53.311 52.037 0.000 0.000 0.644 182 A CB -0.480 18.514 19.000 -0.009 0.000 0.805 182 A HN 0.632 nan 8.150 nan 0.000 0.449 183 N N -2.086 116.666 118.700 0.087 0.000 2.398 183 N HA 0.000 4.740 4.740 -0.000 0.000 0.188 183 N C -0.159 175.399 175.510 0.080 0.000 1.122 183 N CA -0.112 52.983 53.050 0.075 0.000 0.866 183 N CB -0.228 38.295 38.487 0.060 0.000 0.970 183 N HN 0.555 nan 8.380 nan 0.000 0.462 184 W N 1.672 122.917 121.300 -0.093 0.000 2.497 184 W HA 0.514 5.174 4.660 -0.001 0.000 0.359 184 W C -1.862 174.613 176.519 -0.073 0.000 1.131 184 W CA -1.727 55.562 57.345 -0.093 0.000 1.280 184 W CB 0.230 29.562 29.460 -0.213 0.000 1.319 184 W HN -0.166 nan 8.180 nan 0.000 0.626 185 P HA -0.063 nan 4.420 nan 0.000 0.268 185 P C -0.569 176.805 177.300 0.123 0.000 1.208 185 P CA 0.107 63.339 63.100 0.220 0.000 0.777 185 P CB 0.610 32.553 31.700 0.404 0.000 0.875 186 D N 1.917 122.386 120.400 0.116 0.000 2.339 186 D HA 0.382 5.022 4.640 -0.000 0.000 0.241 186 D C -0.831 175.543 176.300 0.123 0.000 1.183 186 D CA -0.077 53.925 54.000 0.003 0.000 0.859 186 D CB -0.638 40.181 40.800 0.033 0.000 1.067 186 D HN 0.256 nan 8.370 nan 0.000 0.484 187 F N 1.257 121.180 119.950 -0.045 0.000 2.779 187 F HA 0.458 4.985 4.527 0.000 0.000 0.316 187 F C -1.678 174.009 175.800 -0.189 0.000 1.164 187 F CA -1.470 56.494 58.000 -0.060 0.000 0.924 187 F CB 0.681 39.673 39.000 -0.014 0.000 1.348 187 F HN -0.026 nan 8.300 nan 0.000 0.467 188 Y N 1.667 122.000 120.300 0.055 0.000 2.316 188 Y HA 0.519 5.068 4.550 -0.001 0.000 0.331 188 Y C 0.442 176.297 175.900 -0.075 0.000 1.083 188 Y CA -0.254 57.765 58.100 -0.135 0.000 1.206 188 Y CB 1.061 39.290 38.460 -0.384 0.000 1.195 188 Y HN 0.357 nan 8.280 nan 0.000 0.497 189 R N 4.461 124.946 120.500 -0.024 0.000 2.265 189 R HA 0.402 4.741 4.340 -0.000 0.000 0.314 189 R C -1.237 175.025 176.300 -0.063 0.000 1.053 189 R CA -0.436 55.625 56.100 -0.065 0.000 0.931 189 R CB 0.524 30.710 30.300 -0.190 0.000 1.024 189 R HN 0.574 nan 8.270 nan 0.000 0.457 190 L N 3.829 124.984 121.223 -0.113 0.000 2.276 190 L HA 0.314 4.654 4.340 -0.000 0.000 0.286 190 L C -0.032 176.766 176.870 -0.119 0.000 1.024 190 L CA -0.255 54.523 54.840 -0.102 0.000 0.826 190 L CB 1.416 43.407 42.059 -0.113 0.000 1.211 190 L HN 0.516 nan 8.230 nan 0.000 0.422 191 Q N 4.669 124.419 119.800 -0.083 0.000 2.965 191 Q HA 0.249 4.589 4.340 -0.000 0.000 0.288 191 Q C -2.043 173.918 176.000 -0.066 0.000 0.974 191 Q CA -1.453 54.285 55.803 -0.108 0.000 0.849 191 Q CB 1.732 30.403 28.738 -0.113 0.000 1.280 191 Q HN 0.381 nan 8.270 nan 0.000 0.441 192 P HA 0.026 nan 4.420 nan 0.000 0.262 192 P C 0.276 177.598 177.300 0.036 0.000 1.304 192 P CA 0.118 63.235 63.100 0.028 0.000 0.859 192 P CB 0.384 32.099 31.700 0.025 0.000 1.310 193 L N -1.250 119.897 121.223 -0.128 0.000 2.728 193 L HA 0.269 4.608 4.340 -0.000 0.000 0.238 193 L C 1.634 178.358 176.870 -0.243 0.000 1.143 193 L CA 0.378 55.034 54.840 -0.306 0.000 0.937 193 L CB -0.578 41.217 42.059 -0.439 0.000 1.225 193 L HN -0.174 nan 8.230 nan 0.000 0.507 194 L N -0.163 120.964 121.223 -0.160 0.000 2.079 194 L HA -0.218 4.122 4.340 -0.000 0.000 0.210 194 L C 2.260 179.041 176.870 -0.148 0.000 1.081 194 L CA 1.370 56.026 54.840 -0.306 0.000 0.752 194 L CB -0.653 41.070 42.059 -0.561 0.000 0.896 194 L HN 0.548 nan 8.230 nan 0.000 0.433 195 H N -3.299 115.832 119.070 0.102 0.000 2.547 195 H HA -0.036 4.520 4.556 -0.000 0.000 0.266 195 H C -0.084 175.318 175.328 0.124 0.000 0.988 195 H CA -0.506 55.633 56.048 0.152 0.000 1.147 195 H CB -0.642 29.173 29.762 0.089 0.000 1.365 195 H HN 0.176 nan 8.280 nan 0.000 0.589 196 W N 3.867 124.905 121.300 -0.437 0.000 2.238 196 W HA 0.163 4.823 4.660 -0.000 0.000 0.321 196 W C 0.432 176.867 176.519 -0.139 0.000 1.293 196 W CA -0.299 56.882 57.345 -0.274 0.000 1.204 196 W CB 0.563 29.826 29.460 -0.328 0.000 1.167 196 W HN 0.321 nan 8.180 nan 0.000 0.553 197 N N 1.254 119.997 118.700 0.071 0.000 2.518 197 N HA 0.346 5.085 4.740 -0.000 0.000 0.284 197 N C 0.350 175.887 175.510 0.045 0.000 1.230 197 N CA -0.717 52.365 53.050 0.054 0.000 0.941 197 N CB 0.341 38.851 38.487 0.038 0.000 1.219 197 N HN 0.299 nan 8.380 nan 0.000 0.560 198 L N -0.074 121.156 121.223 0.013 0.000 2.042 198 L HA 0.032 4.372 4.340 -0.000 0.000 0.210 198 L C 2.108 178.968 176.870 -0.018 0.000 1.076 198 L CA 2.195 56.984 54.840 -0.084 0.000 0.749 198 L CB -1.300 40.757 42.059 -0.003 0.000 0.893 198 L HN 0.814 nan 8.230 nan 0.000 0.432 199 A N -0.539 122.398 122.820 0.195 0.000 1.933 199 A HA -0.255 4.065 4.320 -0.000 0.000 0.218 199 A C 2.038 179.798 177.584 0.293 0.000 1.175 199 A CA 2.097 54.382 52.037 0.413 0.000 0.628 199 A CB -0.977 18.249 19.000 0.378 0.000 0.814 199 A HN 0.699 nan 8.150 nan 0.000 0.444 200 N N 0.011 118.801 118.700 0.151 0.000 2.142 200 N HA -0.079 4.661 4.740 -0.000 0.000 0.186 200 N C 1.518 177.191 175.510 0.272 0.000 1.023 200 N CA 1.326 54.440 53.050 0.105 0.000 0.852 200 N CB -0.196 38.184 38.487 -0.179 0.000 0.998 200 N HN 0.329 nan 8.380 nan 0.000 0.424 201 I N 0.392 121.092 120.570 0.217 0.000 2.163 201 I HA -0.261 3.909 4.170 -0.000 0.000 0.243 201 I C 1.807 177.911 176.117 -0.022 0.000 1.085 201 I CA 1.505 62.838 61.300 0.055 0.000 1.347 201 I CB -1.194 36.628 38.000 -0.297 0.000 1.044 201 I HN 0.354 nan 8.210 nan 0.000 0.408 202 W N 0.678 121.904 121.300 -0.123 0.000 2.358 202 W HA -0.202 4.458 4.660 -0.001 0.000 0.303 202 W C 3.085 179.261 176.519 -0.571 0.000 1.208 202 W CA 0.927 58.015 57.345 -0.429 0.000 1.274 202 W CB -0.649 28.389 29.460 -0.703 0.000 1.138 202 W HN 0.047 nan 8.180 nan 0.000 0.515 203 S N 0.308 115.854 115.700 -0.255 0.000 2.359 203 S HA -0.272 4.198 4.470 -0.000 0.000 0.224 203 S C 1.743 176.487 174.600 0.240 0.000 1.035 203 S CA 1.653 59.874 58.200 0.035 0.000 1.018 203 S CB -0.672 62.767 63.200 0.399 0.000 0.876 203 S HN 0.244 nan 8.310 nan 0.000 0.448 204 F N 1.365 121.335 119.950 0.034 0.000 2.146 204 F HA 0.088 4.614 4.527 -0.001 0.000 0.298 204 F C 1.866 177.694 175.800 0.046 0.000 1.096 204 F CA 1.154 59.101 58.000 -0.088 0.000 1.275 204 F CB -0.554 38.379 39.000 -0.111 0.000 1.008 204 F HN 0.279 nan 8.300 nan 0.000 0.480 205 L N 0.224 121.490 121.223 0.073 0.000 2.046 205 L HA -0.146 4.194 4.340 -0.000 0.000 0.208 205 L C 2.083 178.902 176.870 -0.085 0.000 1.077 205 L CA 1.723 56.551 54.840 -0.020 0.000 0.747 205 L CB -0.887 41.214 42.059 0.069 0.000 0.896 205 L HN 0.208 nan 8.230 nan 0.000 0.432 206 L N -2.169 118.998 121.223 -0.093 0.000 2.056 206 L HA -0.243 4.096 4.340 -0.000 0.000 0.207 206 L C 2.456 179.283 176.870 -0.071 0.000 1.078 206 L CA 1.353 56.088 54.840 -0.175 0.000 0.749 206 L CB -0.765 41.126 42.059 -0.280 0.000 0.901 206 L HN 0.308 nan 8.230 nan 0.000 0.433 207 Y N 0.906 121.164 120.300 -0.070 0.000 2.274 207 Y HA -0.288 4.261 4.550 -0.000 0.000 0.290 207 Y C 2.867 178.707 175.900 -0.100 0.000 1.145 207 Y CA 1.357 59.455 58.100 -0.003 0.000 1.203 207 Y CB -0.221 38.377 38.460 0.230 0.000 0.984 207 Y HN 0.277 nan 8.280 nan 0.000 0.533 208 S N -0.051 115.513 115.700 -0.227 0.000 2.419 208 S HA -0.226 4.243 4.470 -0.000 0.000 0.233 208 S C 1.409 175.900 174.600 -0.181 0.000 1.016 208 S CA 1.140 59.163 58.200 -0.296 0.000 0.974 208 S CB -0.616 62.377 63.200 -0.345 0.000 0.786 208 S HN 0.703 nan 8.310 nan 0.000 0.492 209 N N 0.695 119.293 118.700 -0.170 0.000 2.741 209 N HA -0.141 4.599 4.740 -0.000 0.000 0.251 209 N C -0.975 174.592 175.510 0.094 0.000 1.112 209 N CA 1.087 54.068 53.050 -0.115 0.000 0.750 209 N CB -1.503 36.788 38.487 -0.326 0.000 1.119 209 N HN 0.625 nan 8.380 nan 0.000 0.561 210 E N 0.473 120.735 120.200 0.103 0.000 2.373 210 E HA 0.294 4.644 4.350 -0.000 0.000 0.263 210 E C -2.027 174.683 176.600 0.185 0.000 1.073 210 E CA -1.284 55.228 56.400 0.188 0.000 0.894 210 E CB 0.180 30.014 29.700 0.223 0.000 1.008 210 E HN 0.267 nan 8.360 nan 0.000 0.420 211 P HA 0.179 nan 4.420 nan 0.000 0.271 211 P C -0.264 177.304 177.300 0.447 0.000 1.216 211 P CA 0.338 63.602 63.100 0.273 0.000 0.771 211 P CB 0.522 32.362 31.700 0.232 0.000 0.864 212 I N 1.995 122.772 120.570 0.346 0.000 2.493 212 I HA 0.204 4.373 4.170 -0.000 0.000 0.298 212 I C 0.779 176.867 176.117 -0.049 0.000 0.998 212 I CA -1.109 60.338 61.300 0.245 0.000 1.137 212 I CB 1.914 40.062 38.000 0.247 0.000 1.310 212 I HN 0.400 nan 8.210 nan 0.000 0.445 213 C N 5.632 124.530 119.300 -0.671 0.000 2.523 213 C HA -0.027 4.433 4.460 -0.000 0.000 0.406 213 C C 1.790 176.637 174.990 -0.239 0.000 1.449 213 C CA -0.046 58.425 59.018 -0.913 0.000 1.588 213 C CB -0.401 26.756 27.740 -0.972 0.000 2.514 213 C HN 0.784 nan 8.230 nan 0.000 0.606 214 E N 3.239 123.359 120.200 -0.134 0.000 2.478 214 E HA -0.072 4.278 4.350 -0.000 0.000 0.198 214 E C 1.867 178.484 176.600 0.028 0.000 1.046 214 E CA 0.616 57.059 56.400 0.072 0.000 0.870 214 E CB 0.032 29.812 29.700 0.134 0.000 0.818 214 E HN 0.820 nan 8.360 nan 0.000 0.527 215 L N -0.212 120.820 121.223 -0.318 0.000 2.127 215 L HA -0.221 4.119 4.340 -0.000 0.000 0.211 215 L C 2.115 178.941 176.870 -0.074 0.000 1.089 215 L CA 1.195 55.754 54.840 -0.469 0.000 0.757 215 L CB -0.592 40.779 42.059 -1.147 0.000 0.899 215 L HN 0.155 nan 8.230 nan 0.000 0.434 216 Y N -0.339 120.028 120.300 0.112 0.000 2.242 216 Y HA -0.224 4.326 4.550 -0.001 0.000 0.291 216 Y C 2.752 178.659 175.900 0.012 0.000 1.137 216 Y CA 1.067 59.292 58.100 0.208 0.000 1.181 216 Y CB -0.559 38.153 38.460 0.419 0.000 0.989 216 Y HN 0.081 nan 8.280 nan 0.000 0.527 217 R N -0.117 120.527 120.500 0.241 0.000 2.127 217 R HA -0.173 4.167 4.340 -0.000 0.000 0.238 217 R C 1.017 177.223 176.300 -0.157 0.000 1.134 217 R CA 1.566 57.654 56.100 -0.019 0.000 0.975 217 R CB -0.995 29.428 30.300 0.204 0.000 0.865 217 R HN 0.424 nan 8.270 nan 0.000 0.447 218 Y N -1.284 119.025 120.300 0.016 0.000 2.470 218 Y HA 0.271 4.820 4.550 -0.000 0.000 0.284 218 Y C 1.323 177.228 175.900 0.008 0.000 1.188 218 Y CA 0.423 58.548 58.100 0.042 0.000 1.269 218 Y CB 0.900 39.421 38.460 0.101 0.000 1.094 218 Y HN 0.348 nan 8.280 nan 0.000 0.518 219 G N -0.964 107.877 108.800 0.069 0.000 2.184 219 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.206 219 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.206 219 G C -0.010 174.831 174.900 -0.099 0.000 0.995 219 G CA -0.738 44.330 45.100 -0.054 0.000 0.651 219 G HN 0.168 nan 8.290 nan 0.000 0.511 220 F N 1.395 121.329 119.950 -0.026 0.000 2.459 220 F HA 0.468 4.995 4.527 -0.000 0.000 0.346 220 F C 1.854 177.852 175.800 0.330 0.000 1.128 220 F CA 1.165 59.189 58.000 0.041 0.000 1.268 220 F CB 1.475 40.400 39.000 -0.125 0.000 1.161 220 F HN 0.092 nan 8.300 nan 0.000 0.583 221 T N -2.946 111.913 114.554 0.508 0.000 3.016 221 T HA 0.236 4.586 4.350 -0.000 0.000 0.271 221 T C 0.074 175.077 174.700 0.504 0.000 0.968 221 T CA -0.055 62.404 62.100 0.599 0.000 0.891 221 T CB 0.244 69.379 68.868 0.444 0.000 1.149 221 T HN 0.463 nan 8.240 nan 0.000 0.524 222 S N 0.747 116.719 115.700 0.454 0.000 2.592 222 S HA 0.577 5.046 4.470 -0.000 0.000 0.275 222 S C -1.706 173.069 174.600 0.291 0.000 1.169 222 S CA -0.854 57.543 58.200 0.328 0.000 0.958 222 S CB 0.854 64.189 63.200 0.225 0.000 1.095 222 S HN 0.379 nan 8.310 nan 0.000 0.471 223 L N 5.130 126.481 121.223 0.214 0.000 2.297 223 L HA 0.555 4.895 4.340 -0.000 0.000 0.277 223 L C 1.151 178.148 176.870 0.211 0.000 1.040 223 L CA -0.574 54.350 54.840 0.139 0.000 0.867 223 L CB 0.609 42.646 42.059 -0.037 0.000 1.244 223 L HN 0.811 nan 8.230 nan 0.000 0.433 224 G N 2.425 111.383 108.800 0.262 0.000 2.714 224 G HA2 0.154 4.114 3.960 -0.000 0.000 0.197 224 G HA3 0.154 4.114 3.960 -0.000 0.000 0.197 224 G C -0.061 174.952 174.900 0.188 0.000 1.449 224 G CA -0.555 44.663 45.100 0.196 0.000 1.065 224 G HN 0.653 nan 8.290 nan 0.000 0.575 225 N N -1.503 117.226 118.700 0.048 0.000 2.381 225 N HA 0.182 4.922 4.740 -0.000 0.000 0.254 225 N C 1.331 176.633 175.510 -0.346 0.000 1.264 225 N CA 0.268 53.248 53.050 -0.117 0.000 0.942 225 N CB 1.231 39.649 38.487 -0.115 0.000 1.190 225 N HN 0.576 nan 8.380 nan 0.000 0.495 226 V N -3.438 116.081 119.914 -0.658 0.000 2.626 226 V HA -0.124 3.996 4.120 -0.000 0.000 0.252 226 V C 1.894 177.760 176.094 -0.379 0.000 1.067 226 V CA 1.793 63.492 62.300 -1.000 0.000 1.081 226 V CB -0.921 30.453 31.823 -0.749 0.000 0.686 226 V HN 0.809 nan 8.190 nan 0.000 0.468 227 E N 1.659 121.736 120.200 -0.204 0.000 2.086 227 E HA -0.191 4.159 4.350 -0.000 0.000 0.190 227 E C 2.279 178.867 176.600 -0.020 0.000 0.975 227 E CA 1.591 57.940 56.400 -0.086 0.000 0.813 227 E CB 0.012 29.672 29.700 -0.066 0.000 0.768 227 E HN 0.967 nan 8.360 nan 0.000 0.457 228 E N -0.266 119.931 120.200 -0.005 0.000 2.385 228 E HA 0.020 4.370 4.350 -0.000 0.000 0.194 228 E C 0.060 176.724 176.600 0.107 0.000 1.013 228 E CA 0.326 56.752 56.400 0.043 0.000 0.866 228 E CB 0.045 29.769 29.700 0.040 0.000 0.832 228 E HN -0.123 nan 8.360 nan 0.000 0.500 229 T N 1.935 116.605 114.554 0.193 0.000 2.799 229 T HA 0.510 4.860 4.350 -0.000 0.000 0.286 229 T C -0.313 174.618 174.700 0.386 0.000 0.973 229 T CA -0.435 61.872 62.100 0.345 0.000 1.035 229 T CB 1.244 70.462 68.868 0.584 0.000 0.932 229 T HN 0.081 nan 8.240 nan 0.000 0.469 230 L N 3.681 124.983 121.223 0.132 0.000 2.309 230 L HA 0.533 4.873 4.340 -0.000 0.000 0.261 230 L C -2.430 173.956 176.870 -0.807 0.000 1.021 230 L CA -3.033 51.678 54.840 -0.216 0.000 0.823 230 L CB 2.108 44.072 42.059 -0.158 0.000 1.366 230 L HN 0.335 nan 8.230 nan 0.000 0.423 231 P HA -0.044 nan 4.420 nan 0.000 0.268 231 P C -0.928 175.947 177.300 -0.709 0.000 1.208 231 P CA -0.158 62.115 63.100 -1.379 0.000 0.777 231 P CB 0.317 30.912 31.700 -1.842 0.000 0.875 232 N N 3.609 122.088 118.700 -0.369 0.000 2.452 232 N HA 0.024 4.764 4.740 -0.000 0.000 0.266 232 N C -1.348 174.217 175.510 0.092 0.000 1.175 232 N CA -1.636 51.391 53.050 -0.039 0.000 0.945 232 N CB 0.446 39.001 38.487 0.114 0.000 1.063 232 N HN 0.234 nan 8.380 nan 0.000 0.472 233 P HA -0.132 nan 4.420 nan 0.000 0.222 233 P C 0.613 177.880 177.300 -0.056 0.000 1.147 233 P CA 1.318 64.441 63.100 0.039 0.000 0.790 233 P CB 0.095 31.725 31.700 -0.117 0.000 0.780 234 H N -0.675 118.470 119.070 0.125 0.000 2.559 234 H HA 0.139 4.694 4.556 -0.000 0.000 0.273 234 H C 1.619 177.021 175.328 0.125 0.000 1.000 234 H CA 0.672 56.782 56.048 0.104 0.000 1.195 234 H CB -0.053 29.763 29.762 0.089 0.000 1.368 234 H HN 0.247 nan 8.280 nan 0.000 0.592 235 L N 0.632 122.016 121.223 0.268 0.000 2.700 235 L HA 0.157 4.497 4.340 -0.000 0.000 0.234 235 L C 1.072 178.101 176.870 0.266 0.000 1.156 235 L CA -0.139 54.883 54.840 0.305 0.000 0.946 235 L CB 0.345 42.582 42.059 0.297 0.000 1.216 235 L HN -0.065 nan 8.230 nan 0.000 0.493 236 R N 2.012 122.549 120.500 0.061 0.000 2.491 236 R HA 0.132 4.472 4.340 -0.000 0.000 0.283 236 R C -0.186 175.981 176.300 -0.221 0.000 1.072 236 R CA -0.102 55.770 56.100 -0.380 0.000 1.048 236 R CB 0.638 30.733 30.300 -0.341 0.000 0.983 236 R HN 0.050 nan 8.270 nan 0.000 0.450 237 K N 2.914 123.082 120.400 -0.387 0.000 2.249 237 K HA 0.119 4.439 4.320 -0.000 0.000 0.280 237 K C -0.592 175.888 176.600 -0.201 0.000 1.033 237 K CA -0.248 55.861 56.287 -0.295 0.000 0.946 237 K CB 0.930 33.154 32.500 -0.461 0.000 1.005 237 K HN 0.569 nan 8.250 nan 0.000 0.469 238 D N 1.106 121.442 120.400 -0.107 0.000 2.583 238 D HA 0.139 4.779 4.640 -0.000 0.000 0.248 238 D C -0.087 176.182 176.300 -0.052 0.000 1.209 238 D CA -0.470 53.481 54.000 -0.083 0.000 0.848 238 D CB 1.625 42.386 40.800 -0.065 0.000 1.431 238 D HN 0.270 nan 8.370 nan 0.000 0.436 239 K N -0.007 120.365 120.400 -0.046 0.000 2.296 239 K HA -0.020 4.300 4.320 -0.000 0.000 0.200 239 K C 1.391 177.981 176.600 -0.016 0.000 1.048 239 K CA 0.672 56.940 56.287 -0.031 0.000 0.966 239 K CB 0.181 32.661 32.500 -0.033 0.000 0.754 239 K HN 0.324 nan 8.250 nan 0.000 0.466 240 N N 0.046 118.737 118.700 -0.015 0.000 2.322 240 N HA -0.056 4.684 4.740 -0.000 0.000 0.181 240 N C 0.383 175.894 175.510 0.002 0.000 1.088 240 N CA 0.021 53.067 53.050 -0.007 0.000 0.885 240 N CB 0.141 38.623 38.487 -0.009 0.000 1.013 240 N HN -0.076 nan 8.380 nan 0.000 0.472 241 S N -0.172 115.531 115.700 0.006 0.000 2.693 241 S HA 0.365 4.835 4.470 -0.000 0.000 0.276 241 S C 0.019 174.634 174.600 0.026 0.000 1.192 241 S CA -0.631 57.580 58.200 0.018 0.000 0.994 241 S CB 0.700 63.914 63.200 0.023 0.000 1.012 241 S HN 0.087 nan 8.310 nan 0.000 0.550 242 T N 3.684 118.254 114.554 0.027 0.000 2.817 242 T HA 0.278 4.627 4.350 -0.000 0.000 0.295 242 T C -2.219 172.504 174.700 0.040 0.000 0.958 242 T CA -0.397 61.719 62.100 0.028 0.000 1.157 242 T CB -0.397 68.484 68.868 0.020 0.000 0.898 242 T HN 0.471 nan 8.240 nan 0.000 0.536 243 P HA 0.157 nan 4.420 nan 0.000 0.266 243 P C -0.206 177.099 177.300 0.009 0.000 1.195 243 P CA -0.306 62.848 63.100 0.090 0.000 0.768 243 P CB 0.421 32.183 31.700 0.103 0.000 0.838 244 L N 2.533 123.666 121.223 -0.149 0.000 2.395 244 L HA 0.296 4.636 4.340 -0.000 0.000 0.269 244 L C 0.981 177.840 176.870 -0.019 0.000 1.133 244 L CA -0.304 54.397 54.840 -0.231 0.000 0.812 244 L CB 0.298 41.985 42.059 -0.621 0.000 1.125 244 L HN 0.284 nan 8.230 nan 0.000 0.452 245 K N 2.119 122.528 120.400 0.016 0.000 2.156 245 K HA 0.509 4.829 4.320 -0.000 0.000 0.250 245 K C -1.015 175.516 176.600 -0.114 0.000 0.955 245 K CA -0.995 55.308 56.287 0.025 0.000 0.855 245 K CB 2.295 34.785 32.500 -0.017 0.000 1.101 245 K HN 0.207 nan 8.250 nan 0.000 0.434 246 L N 2.435 123.538 121.223 -0.199 0.000 2.275 246 L HA 0.241 4.580 4.340 -0.000 0.000 0.288 246 L C 0.419 177.069 176.870 -0.367 0.000 1.046 246 L CA 0.155 54.698 54.840 -0.495 0.000 0.805 246 L CB 0.801 42.620 42.059 -0.401 0.000 1.193 246 L HN 0.536 nan 8.230 nan 0.000 0.426 247 N N 3.789 122.124 118.700 -0.609 0.000 2.398 247 N HA 0.042 4.782 4.740 -0.000 0.000 0.188 247 N C -0.292 174.740 175.510 -0.798 0.000 1.122 247 N CA 0.691 53.276 53.050 -0.775 0.000 0.866 247 N CB 0.262 38.095 38.487 -1.090 0.000 0.970 247 N HN 0.559 nan 8.380 nan 0.000 0.462 248 F N 0.055 120.014 119.950 0.014 0.000 2.814 248 F HA 0.279 4.805 4.527 -0.000 0.000 0.326 248 F C 1.730 177.574 175.800 0.073 0.000 1.159 248 F CA -0.865 57.180 58.000 0.075 0.000 1.234 248 F CB -0.016 39.010 39.000 0.044 0.000 1.016 248 F HN -0.074 nan 8.300 nan 0.000 0.510 249 E N 0.333 120.622 120.200 0.148 0.000 2.085 249 E HA -0.268 4.082 4.350 -0.000 0.000 0.194 249 E C 1.987 178.689 176.600 0.169 0.000 0.994 249 E CA 2.017 58.496 56.400 0.132 0.000 0.801 249 E CB -0.108 29.649 29.700 0.095 0.000 0.743 249 E HN 0.560 nan 8.360 nan 0.000 0.453 250 W N 1.327 122.668 121.300 0.068 0.000 2.379 250 W HA -0.152 4.508 4.660 -0.000 0.000 0.307 250 W C 1.899 178.491 176.519 0.121 0.000 1.200 250 W CA 1.849 59.237 57.345 0.073 0.000 1.297 250 W CB 0.045 29.537 29.460 0.052 0.000 1.140 250 W HN 0.100 nan 8.180 nan 0.000 0.507 251 E N 0.286 120.777 120.200 0.484 0.000 2.077 251 E HA -0.223 4.127 4.350 -0.000 0.000 0.193 251 E C 2.029 178.681 176.600 0.086 0.000 0.989 251 E CA 2.137 58.786 56.400 0.416 0.000 0.800 251 E CB -0.572 29.429 29.700 0.502 0.000 0.746 251 E HN 0.347 nan 8.360 nan 0.000 0.452 252 I N 0.788 121.373 120.570 0.026 0.000 2.252 252 I HA -0.239 3.931 4.170 -0.000 0.000 0.245 252 I C 2.075 178.104 176.117 -0.147 0.000 1.102 252 I CA 1.204 62.454 61.300 -0.082 0.000 1.385 252 I CB -0.218 37.746 38.000 -0.059 0.000 1.064 252 I HN 0.108 nan 8.210 nan 0.000 0.414 253 E N 0.733 120.830 120.200 -0.172 0.000 2.150 253 E HA -0.174 4.176 4.350 -0.000 0.000 0.193 253 E C 0.806 177.197 176.600 -0.348 0.000 0.985 253 E CA 1.101 57.364 56.400 -0.229 0.000 0.814 253 E CB -0.124 29.454 29.700 -0.203 0.000 0.752 253 E HN 0.535 nan 8.360 nan 0.000 0.466 254 N N 0.592 118.973 118.700 -0.532 0.000 2.273 254 N HA 0.030 4.769 4.740 -0.000 0.000 0.231 254 N C -0.544 174.704 175.510 -0.437 0.000 1.134 254 N CA -0.235 52.449 53.050 -0.610 0.000 0.856 254 N CB 0.414 38.122 38.487 -1.299 0.000 1.068 254 N HN 0.102 nan 8.380 nan 0.000 0.510 255 R N -0.040 120.223 120.500 -0.395 0.000 2.784 255 R HA -0.001 4.339 4.340 -0.000 0.000 0.266 255 R C -0.501 175.452 176.300 -0.577 0.000 1.044 255 R CA -0.317 55.466 56.100 -0.529 0.000 1.151 255 R CB 0.199 30.284 30.300 -0.359 0.000 1.037 255 R HN 0.114 nan 8.270 nan 0.000 0.478 256 Y N 1.955 121.736 120.300 -0.866 0.000 2.544 256 Y HA 0.028 4.578 4.550 -0.001 0.000 0.330 256 Y C -0.079 175.512 175.900 -0.515 0.000 1.136 256 Y CA 0.422 58.158 58.100 -0.607 0.000 1.417 256 Y CB 0.646 38.796 38.460 -0.516 0.000 1.229 256 Y HN 0.460 nan 8.280 nan 0.000 0.532 257 K N 5.700 125.617 120.400 -0.806 0.000 2.270 257 K HA 0.159 4.479 4.320 -0.000 0.000 0.276 257 K C -0.699 175.619 176.600 -0.470 0.000 1.023 257 K CA -0.293 55.645 56.287 -0.582 0.000 0.955 257 K CB 0.605 32.862 32.500 -0.406 0.000 0.975 257 K HN 0.791 nan 8.250 nan 0.000 0.471 258 H N 0.288 119.264 119.070 -0.157 0.000 2.559 258 H HA 0.160 4.716 4.556 -0.000 0.000 0.343 258 H C 0.093 175.376 175.328 -0.074 0.000 1.209 258 H CA -1.011 54.992 56.048 -0.075 0.000 1.287 258 H CB 1.366 31.110 29.762 -0.029 0.000 1.650 258 H HN 0.677 nan 8.280 nan 0.000 0.567 259 N N -0.639 118.126 118.700 0.108 0.000 3.201 259 N HA 0.063 4.803 4.740 -0.000 0.000 0.344 259 N C 0.390 175.911 175.510 0.018 0.000 1.465 259 N CA -0.698 52.373 53.050 0.034 0.000 0.731 259 N CB 0.422 38.920 38.487 0.018 0.000 1.677 259 N HN 0.425 nan 8.380 nan 0.000 0.631 260 E N -0.441 119.760 120.200 0.001 0.000 2.204 260 E HA -0.018 4.332 4.350 -0.000 0.000 0.194 260 E C 1.632 178.218 176.600 -0.024 0.000 0.989 260 E CA 0.680 57.075 56.400 -0.009 0.000 0.824 260 E CB -0.406 29.289 29.700 -0.008 0.000 0.756 260 E HN 0.434 nan 8.360 nan 0.000 0.477 261 V N 1.155 121.055 119.914 -0.024 0.000 2.407 261 V HA -0.149 3.971 4.120 -0.000 0.000 0.245 261 V C 2.378 178.426 176.094 -0.076 0.000 1.041 261 V CA 2.099 64.375 62.300 -0.039 0.000 1.040 261 V CB -0.641 31.166 31.823 -0.026 0.000 0.671 261 V HN 0.398 nan 8.190 nan 0.000 0.455 262 T N -1.480 113.019 114.554 -0.092 0.000 3.060 262 T HA 0.092 4.442 4.350 -0.000 0.000 0.249 262 T C 0.838 175.281 174.700 -0.429 0.000 1.079 262 T CA -0.278 61.690 62.100 -0.219 0.000 1.013 262 T CB -0.276 68.502 68.868 -0.149 0.000 0.975 262 T HN 0.637 nan 8.240 nan 0.000 0.518 263 K N 1.630 121.908 120.400 -0.203 0.000 2.469 263 K HA 0.431 4.750 4.320 -0.000 0.000 0.274 263 K C -0.330 176.174 176.600 -0.160 0.000 0.983 263 K CA -0.281 55.928 56.287 -0.129 0.000 0.974 263 K CB 0.360 32.859 32.500 -0.001 0.000 0.913 263 K HN 0.134 nan 8.250 nan 0.000 0.493 264 A N 2.765 125.546 122.820 -0.065 0.000 2.288 264 A HA 0.223 4.543 4.320 -0.000 0.000 0.320 264 A C -0.772 176.797 177.584 -0.024 0.000 1.217 264 A CA -0.746 51.252 52.037 -0.065 0.000 0.840 264 A CB 0.937 19.934 19.000 -0.004 0.000 1.179 264 A HN 0.826 nan 8.150 nan 0.000 0.504 265 E N 2.414 122.583 120.200 -0.052 0.000 2.373 265 E HA 0.397 4.747 4.350 -0.000 0.000 0.267 265 E C -2.254 174.343 176.600 -0.006 0.000 1.032 265 E CA -1.189 55.193 56.400 -0.030 0.000 0.889 265 E CB 0.251 29.921 29.700 -0.049 0.000 0.984 265 E HN 0.439 nan 8.360 nan 0.000 0.425 266 P HA 0.068 nan 4.420 nan 0.000 0.265 266 P C -0.756 176.575 177.300 0.051 0.000 1.193 266 P CA 0.503 63.633 63.100 0.049 0.000 0.765 266 P CB 0.322 32.051 31.700 0.048 0.000 0.823 267 I N 5.070 125.700 120.570 0.100 0.000 2.460 267 I HA 0.267 4.436 4.170 -0.000 0.000 0.277 267 I C -2.222 173.987 176.117 0.153 0.000 1.057 267 I CA -2.346 59.031 61.300 0.129 0.000 1.179 267 I CB 1.192 39.306 38.000 0.190 0.000 1.329 267 I HN 0.128 nan 8.210 nan 0.000 0.478 268 P HA 0.203 nan 4.420 nan 0.000 0.274 268 P C 0.151 177.485 177.300 0.058 0.000 1.231 268 P CA -0.437 62.715 63.100 0.086 0.000 0.790 268 P CB 1.094 32.831 31.700 0.060 0.000 0.951 269 I N 0.974 121.559 120.570 0.026 0.000 2.880 269 I HA 0.064 4.233 4.170 -0.000 0.000 0.296 269 I C 0.370 176.451 176.117 -0.060 0.000 1.220 269 I CA -0.043 61.214 61.300 -0.072 0.000 1.435 269 I CB 0.449 38.327 38.000 -0.203 0.000 1.339 269 I HN 0.381 nan 8.210 nan 0.000 0.583 270 A N 5.658 128.437 122.820 -0.068 0.000 2.425 270 A HA 0.109 4.429 4.320 -0.000 0.000 0.249 270 A C 0.895 178.450 177.584 -0.048 0.000 1.084 270 A CA -0.361 51.655 52.037 -0.036 0.000 0.781 270 A CB 0.267 19.258 19.000 -0.015 0.000 1.019 270 A HN 0.870 nan 8.150 nan 0.000 0.490 271 D N 0.820 121.205 120.400 -0.025 0.000 2.158 271 D HA -0.212 4.428 4.640 -0.000 0.000 0.197 271 D C 1.875 178.161 176.300 -0.023 0.000 0.995 271 D CA 1.999 55.985 54.000 -0.023 0.000 0.846 271 D CB -0.076 40.720 40.800 -0.007 0.000 0.941 271 D HN 0.921 nan 8.370 nan 0.000 0.456 272 E N 0.536 120.728 120.200 -0.012 0.000 2.204 272 E HA -0.166 4.183 4.350 -0.000 0.000 0.194 272 E C 0.935 177.535 176.600 0.001 0.000 0.989 272 E CA 1.031 57.430 56.400 -0.002 0.000 0.824 272 E CB 0.026 29.729 29.700 0.006 0.000 0.756 272 E HN 0.109 nan 8.360 nan 0.000 0.477 273 D N 0.663 121.054 120.400 -0.015 0.000 2.213 273 D HA -0.066 4.574 4.640 -0.000 0.000 0.205 273 D C 1.948 178.193 176.300 -0.092 0.000 0.961 273 D CA 0.359 54.347 54.000 -0.019 0.000 0.853 273 D CB -0.038 40.724 40.800 -0.063 0.000 0.967 273 D HN 0.195 nan 8.370 nan 0.000 0.496 274 L N 0.896 122.037 121.223 -0.137 0.000 2.056 274 L HA -0.100 4.240 4.340 -0.000 0.000 0.207 274 L C 2.205 179.036 176.870 -0.066 0.000 1.078 274 L CA 1.207 55.942 54.840 -0.175 0.000 0.749 274 L CB -0.529 41.439 42.059 -0.150 0.000 0.901 274 L HN -0.164 nan 8.230 nan 0.000 0.433 275 V N -0.239 119.658 119.914 -0.029 0.000 2.332 275 V HA -0.334 3.785 4.120 -0.000 0.000 0.248 275 V C 2.615 178.713 176.094 0.008 0.000 1.055 275 V CA 1.998 64.298 62.300 -0.001 0.000 1.038 275 V CB -0.608 31.217 31.823 0.003 0.000 0.651 275 V HN 0.462 nan 8.190 nan 0.000 0.450 276 K N -0.392 120.016 120.400 0.013 0.000 2.026 276 K HA -0.113 4.207 4.320 -0.000 0.000 0.208 276 K C 2.036 178.659 176.600 0.039 0.000 1.048 276 K CA 1.672 57.978 56.287 0.032 0.000 0.929 276 K CB -0.293 32.246 32.500 0.066 0.000 0.713 276 K HN 0.404 nan 8.250 nan 0.000 0.439 277 I N 1.053 121.648 120.570 0.042 0.000 2.252 277 I HA -0.215 3.955 4.170 -0.000 0.000 0.245 277 I C 1.885 178.053 176.117 0.086 0.000 1.102 277 I CA 1.268 62.613 61.300 0.075 0.000 1.385 277 I CB -0.164 37.876 38.000 0.067 0.000 1.064 277 I HN 0.166 nan 8.210 nan 0.000 0.414 278 E N 0.652 120.893 120.200 0.068 0.000 2.338 278 E HA -0.131 4.219 4.350 -0.000 0.000 0.197 278 E C 0.894 177.536 176.600 0.071 0.000 1.007 278 E CA 0.668 57.122 56.400 0.090 0.000 0.849 278 E CB -0.185 29.565 29.700 0.082 0.000 0.774 278 E HN 0.567 nan 8.360 nan 0.000 0.506 279 N N 0.027 118.741 118.700 0.023 0.000 2.276 279 N HA 0.114 4.854 4.740 -0.000 0.000 0.212 279 N C 0.818 176.189 175.510 -0.232 0.000 1.127 279 N CA -0.198 52.820 53.050 -0.052 0.000 0.834 279 N CB 0.424 38.887 38.487 -0.039 0.000 1.014 279 N HN 0.044 nan 8.380 nan 0.000 0.491 280 L N 0.111 121.265 121.223 -0.115 0.000 2.492 280 L HA 0.033 4.373 4.340 -0.000 0.000 0.223 280 L C 0.193 176.984 176.870 -0.131 0.000 1.132 280 L CA 0.225 54.992 54.840 -0.121 0.000 0.850 280 L CB -0.364 41.731 42.059 0.061 0.000 0.966 280 L HN 0.370 nan 8.230 nan 0.000 0.454 281 H N -0.496 118.598 119.070 0.040 0.000 2.822 281 H HA -0.151 4.404 4.556 -0.000 0.000 0.295 281 H C -0.145 175.172 175.328 -0.019 0.000 1.151 281 H CA 0.778 56.831 56.048 0.008 0.000 1.151 281 H CB -1.822 27.942 29.762 0.002 0.000 1.343 281 H HN 0.432 nan 8.280 nan 0.000 0.382 282 E N 0.071 120.313 120.200 0.071 0.000 2.390 282 E HA 0.455 4.805 4.350 -0.000 0.000 0.277 282 E C -0.481 176.044 176.600 -0.125 0.000 0.939 282 E CA -0.693 55.652 56.400 -0.090 0.000 0.769 282 E CB 2.694 32.287 29.700 -0.178 0.000 1.251 282 E HN 0.122 nan 8.360 nan 0.000 0.450 283 D N 0.024 120.235 120.400 -0.315 0.000 2.350 283 D HA 0.522 5.162 4.640 -0.000 0.000 0.238 283 D C -1.403 174.541 176.300 -0.593 0.000 0.989 283 D CA -0.286 53.561 54.000 -0.255 0.000 0.921 283 D CB 0.922 41.599 40.800 -0.206 0.000 1.297 283 D HN 0.237 nan 8.370 nan 0.000 0.490 284 Y N 0.623 120.801 120.300 -0.202 0.000 2.477 284 Y HA 0.362 4.912 4.550 -0.000 0.000 0.347 284 Y C -0.443 175.269 175.900 -0.313 0.000 0.981 284 Y CA -1.037 56.939 58.100 -0.207 0.000 1.033 284 Y CB 1.156 39.537 38.460 -0.132 0.000 1.245 284 Y HN 0.278 nan 8.280 nan 0.000 0.455 285 Y N 3.644 123.829 120.300 -0.191 0.000 2.550 285 Y HA 0.090 4.640 4.550 -0.001 0.000 0.343 285 Y C -1.800 173.886 175.900 -0.358 0.000 1.245 285 Y CA -1.361 56.486 58.100 -0.420 0.000 1.462 285 Y CB -0.126 37.952 38.460 -0.637 0.000 1.340 285 Y HN 0.318 nan 8.280 nan 0.000 0.604 286 P HA -0.022 nan 4.420 nan 0.000 0.271 286 P C 0.624 177.518 177.300 -0.676 0.000 1.233 286 P CA 0.213 62.882 63.100 -0.720 0.000 0.789 286 P CB 0.671 31.472 31.700 -1.499 0.000 0.951 287 G N 0.449 108.860 108.800 -0.649 0.000 2.462 287 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.220 287 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.220 287 G C 0.901 175.409 174.900 -0.654 0.000 1.121 287 G CA 0.304 45.227 45.100 -0.296 0.000 0.758 287 G HN 0.704 nan 8.290 nan 0.000 0.559 288 W N -1.203 119.431 121.300 -1.111 0.000 2.961 288 W HA 0.329 4.989 4.660 -0.001 0.000 0.240 288 W C 1.096 177.394 176.519 -0.367 0.000 1.305 288 W CA -0.615 55.860 57.345 -1.450 0.000 1.465 288 W CB -0.563 28.196 29.460 -1.169 0.000 1.135 288 W HN 0.091 nan 8.180 nan 0.000 0.688 289 Y N 0.809 120.966 120.300 -0.237 0.000 2.546 289 Y HA 0.166 4.715 4.550 -0.001 0.000 0.287 289 Y C 0.854 176.755 175.900 0.002 0.000 1.158 289 Y CA -0.044 57.997 58.100 -0.097 0.000 1.307 289 Y CB -0.297 38.015 38.460 -0.247 0.000 1.036 289 Y HN -0.069 nan 8.280 nan 0.000 0.532 290 L N 0.261 121.616 121.223 0.220 0.000 2.282 290 L HA 0.337 4.677 4.340 -0.000 0.000 0.288 290 L C 0.587 177.723 176.870 0.442 0.000 1.033 290 L CA -0.325 54.693 54.840 0.297 0.000 0.807 290 L CB 1.171 43.429 42.059 0.330 0.000 1.209 290 L HN 0.019 nan 8.230 nan 0.000 0.423 291 V N -0.321 119.778 119.914 0.308 0.000 3.330 291 V HA 0.393 4.512 4.120 -0.000 0.000 0.309 291 V C -0.009 176.199 176.094 0.190 0.000 1.481 291 V CA -0.290 62.204 62.300 0.324 0.000 1.068 291 V CB 0.475 32.468 31.823 0.283 0.000 0.935 291 V HN 0.715 nan 8.190 nan 0.000 0.453 292 D N 1.392 121.873 120.400 0.136 0.000 2.359 292 D HA 0.253 4.892 4.640 -0.000 0.000 0.230 292 D C 0.508 176.846 176.300 0.064 0.000 1.118 292 D CA 0.058 54.098 54.000 0.066 0.000 0.844 292 D CB 1.634 42.438 40.800 0.008 0.000 1.059 292 D HN 0.311 nan 8.370 nan 0.000 0.493 293 D N 2.314 122.747 120.400 0.055 0.000 2.218 293 D HA -0.135 4.505 4.640 -0.000 0.000 0.204 293 D C 1.446 177.763 176.300 0.028 0.000 0.976 293 D CA 1.035 55.062 54.000 0.045 0.000 0.853 293 D CB 0.331 41.152 40.800 0.035 0.000 0.939 293 D HN 0.411 nan 8.370 nan 0.000 0.481 294 K N -0.061 120.344 120.400 0.009 0.000 2.362 294 K HA 0.008 4.328 4.320 -0.000 0.000 0.200 294 K C 1.212 177.806 176.600 -0.010 0.000 1.046 294 K CA 0.588 56.872 56.287 -0.005 0.000 0.952 294 K CB 0.178 32.666 32.500 -0.020 0.000 0.753 294 K HN 0.262 nan 8.250 nan 0.000 0.466 295 L N -0.203 121.010 121.223 -0.017 0.000 2.693 295 L HA 0.103 4.443 4.340 -0.000 0.000 0.235 295 L C 1.974 178.889 176.870 0.076 0.000 1.127 295 L CA -0.040 54.783 54.840 -0.029 0.000 0.914 295 L CB 0.101 42.036 42.059 -0.207 0.000 1.193 295 L HN 0.162 nan 8.230 nan 0.000 0.502 296 E N 1.583 121.835 120.200 0.087 0.000 2.118 296 E HA -0.205 4.145 4.350 -0.000 0.000 0.195 296 E C 1.469 178.154 176.600 0.141 0.000 0.992 296 E CA 1.272 57.749 56.400 0.128 0.000 0.804 296 E CB 0.239 29.996 29.700 0.094 0.000 0.741 296 E HN 0.408 nan 8.360 nan 0.000 0.458 297 R N -0.586 119.981 120.500 0.113 0.000 2.480 297 R HA 0.247 4.587 4.340 -0.000 0.000 0.277 297 R C 1.335 177.705 176.300 0.117 0.000 1.008 297 R CA 0.298 56.468 56.100 0.115 0.000 1.090 297 R CB 0.650 31.005 30.300 0.091 0.000 1.234 297 R HN 0.081 nan 8.270 nan 0.000 0.549 298 A N 0.796 123.702 122.820 0.142 0.000 2.066 298 A HA 0.016 4.335 4.320 -0.000 0.000 0.218 298 A C 1.525 179.175 177.584 0.110 0.000 1.157 298 A CA 0.892 53.026 52.037 0.161 0.000 0.670 298 A CB -0.050 19.131 19.000 0.302 0.000 0.804 298 A HN 0.342 nan 8.150 nan 0.000 0.453 299 G N 0.665 109.519 108.800 0.089 0.000 2.985 299 G HA2 0.461 4.420 3.960 -0.000 0.000 0.282 299 G HA3 0.461 4.420 3.960 -0.000 0.000 0.282 299 G C -0.093 174.836 174.900 0.047 0.000 0.791 299 G CA -0.414 44.696 45.100 0.016 0.000 1.934 299 G HN 0.147 nan 8.290 nan 0.000 0.563 300 R N 1.147 121.677 120.500 0.049 0.000 2.698 300 R HA 0.320 4.660 4.340 -0.000 0.000 0.275 300 R C -0.277 176.048 176.300 0.041 0.000 1.001 300 R CA -1.065 55.072 56.100 0.061 0.000 0.896 300 R CB 1.638 31.980 30.300 0.070 0.000 1.218 300 R HN 0.161 nan 8.270 nan 0.000 0.462 301 I N 2.034 122.628 120.570 0.041 0.000 2.710 301 I HA -0.031 4.139 4.170 -0.000 0.000 0.286 301 I C 1.067 177.200 176.117 0.028 0.000 1.181 301 I CA 0.179 61.496 61.300 0.029 0.000 1.430 301 I CB 0.162 38.178 38.000 0.026 0.000 1.367 301 I HN 0.306 nan 8.210 nan 0.000 0.577 302 K N 6.524 126.938 120.400 0.023 0.000 2.368 302 K HA 0.118 4.438 4.320 -0.000 0.000 0.282 302 K C -0.511 176.102 176.600 0.021 0.000 1.035 302 K CA -0.179 56.122 56.287 0.023 0.000 0.973 302 K CB 0.585 33.097 32.500 0.019 0.000 0.957 302 K HN 0.382 nan 8.250 nan 0.000 0.474 303 K N 3.312 123.726 120.400 0.023 0.000 2.340 303 K HA 0.259 4.578 4.320 -0.000 0.000 0.244 303 K C -0.507 176.105 176.600 0.020 0.000 0.973 303 K CA -0.828 55.471 56.287 0.021 0.000 0.828 303 K CB 1.864 34.378 32.500 0.023 0.000 1.226 303 K HN 0.548 nan 8.250 nan 0.000 0.437 304 K N 0.000 120.411 120.400 0.018 0.000 2.780 304 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 304 K CA 0.000 56.297 56.287 0.017 0.000 0.838 304 K CB 0.000 32.509 32.500 0.014 0.000 1.064 304 K HN 0.000 nan 8.250 nan 0.000 0.543