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 1col_1_B DATA FIRST_RESID 5 DATA SEQUENCE AKDERELLEK TSELIAGMGD KIGEHLGDKY KAIAKDIADN IKNFQGKTIR DATA SEQUENCE SFDDAMASLN KITANPAMKI NKADRDALVN AWKHVDAQDM ANKLGNLSKA DATA SEQUENCE FKVADVVMKV EKVREKSIEG YETGNWGPLM LEVESWVLSG IASSVALGIF DATA SEQUENCE SATLGAYALS LGVPAIAVGI AGILLAAVVG ALIDDKFADA LNNEIIR 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 5 A HA 0.000 nan 4.320 nan 0.000 0.244 5 A C 0.000 177.584 177.584 0.000 0.000 1.274 5 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 5 A CB 0.000 18.999 19.000 -0.001 0.000 0.831 6 K N 0.963 121.364 120.400 0.002 0.000 2.483 6 K HA 0.166 4.485 4.320 -0.001 0.000 0.206 6 K C 0.284 176.888 176.600 0.007 0.000 1.086 6 K CA 0.745 57.036 56.287 0.006 0.000 1.052 6 K CB 0.745 33.250 32.500 0.008 0.000 0.904 6 K HN 0.475 nan 8.250 nan 0.000 0.557 7 D N -0.436 119.965 120.400 0.001 0.000 2.424 7 D HA 0.019 4.658 4.640 -0.001 0.000 0.220 7 D C 0.635 176.923 176.300 -0.020 0.000 1.150 7 D CA 0.193 54.194 54.000 0.001 0.000 0.831 7 D CB 0.518 41.321 40.800 0.006 0.000 0.981 7 D HN 0.128 nan 8.370 nan 0.000 0.500 8 E N 0.152 120.339 120.200 -0.023 0.000 2.244 8 E HA 0.140 4.489 4.350 -0.001 0.000 0.196 8 E C 1.887 178.479 176.600 -0.013 0.000 0.939 8 E CA -0.170 56.208 56.400 -0.036 0.000 0.884 8 E CB 0.517 30.209 29.700 -0.013 0.000 0.850 8 E HN 0.128 nan 8.360 nan 0.000 0.481 9 R N 0.879 121.383 120.500 0.008 0.000 2.115 9 R HA -0.114 4.225 4.340 -0.001 0.000 0.230 9 R C 2.147 178.465 176.300 0.030 0.000 1.111 9 R CA 1.076 57.191 56.100 0.026 0.000 0.976 9 R CB -0.036 30.278 30.300 0.025 0.000 0.870 9 R HN 0.177 nan 8.270 nan 0.000 0.445 10 E N 1.293 121.507 120.200 0.024 0.000 2.028 10 E HA -0.161 4.189 4.350 -0.001 0.000 0.190 10 E C 2.089 178.722 176.600 0.055 0.000 0.984 10 E CA 0.693 57.117 56.400 0.041 0.000 0.800 10 E CB -0.089 29.636 29.700 0.042 0.000 0.758 10 E HN 0.209 nan 8.360 nan 0.000 0.448 11 L N 0.672 121.892 121.223 -0.004 0.000 2.043 11 L HA -0.237 4.103 4.340 -0.001 0.000 0.212 11 L C 2.197 179.072 176.870 0.008 0.000 1.075 11 L CA 1.502 56.285 54.840 -0.095 0.000 0.752 11 L CB -0.232 41.564 42.059 -0.439 0.000 0.891 11 L HN 0.253 nan 8.230 nan 0.000 0.432 12 L N -0.392 120.840 121.223 0.015 0.000 2.027 12 L HA -0.191 4.149 4.340 -0.001 0.000 0.206 12 L C 2.646 179.563 176.870 0.079 0.000 1.074 12 L CA 1.321 56.196 54.840 0.058 0.000 0.745 12 L CB -0.751 41.352 42.059 0.073 0.000 0.898 12 L HN 0.359 nan 8.230 nan 0.000 0.433 13 E N 1.100 121.343 120.200 0.071 0.000 2.055 13 E HA -0.276 4.074 4.350 -0.001 0.000 0.209 13 E C 2.078 178.725 176.600 0.077 0.000 1.036 13 E CA 1.832 58.272 56.400 0.066 0.000 0.849 13 E CB -0.099 29.637 29.700 0.060 0.000 0.767 13 E HN 0.105 nan 8.360 nan 0.000 0.461 14 K N -0.419 120.045 120.400 0.106 0.000 2.103 14 K HA -0.086 4.233 4.320 -0.001 0.000 0.207 14 K C 2.354 179.033 176.600 0.132 0.000 1.048 14 K CA 1.727 58.089 56.287 0.125 0.000 0.930 14 K CB -0.777 31.835 32.500 0.188 0.000 0.716 14 K HN 0.271 nan 8.250 nan 0.000 0.444 15 T N 1.145 115.803 114.554 0.175 0.000 2.942 15 T HA -0.075 4.274 4.350 -0.001 0.000 0.265 15 T C 2.107 176.851 174.700 0.074 0.000 1.062 15 T CA 1.460 63.658 62.100 0.163 0.000 1.139 15 T CB -0.106 68.885 68.868 0.206 0.000 0.883 15 T HN 0.428 nan 8.240 nan 0.000 0.468 16 S N 1.811 117.547 115.700 0.060 0.000 2.383 16 S HA -0.099 4.371 4.470 -0.001 0.000 0.227 16 S C 1.831 176.442 174.600 0.018 0.000 1.026 16 S CA 0.965 59.180 58.200 0.026 0.000 0.981 16 S CB -0.389 62.829 63.200 0.030 0.000 0.818 16 S HN 0.558 nan 8.310 nan 0.000 0.472 17 E N 1.228 121.445 120.200 0.029 0.000 2.077 17 E HA -0.030 4.320 4.350 -0.001 0.000 0.193 17 E C 2.108 178.713 176.600 0.009 0.000 0.989 17 E CA 1.299 57.710 56.400 0.019 0.000 0.800 17 E CB -0.359 29.356 29.700 0.025 0.000 0.746 17 E HN 0.481 nan 8.360 nan 0.000 0.452 18 L N 0.829 122.060 121.223 0.013 0.000 2.017 18 L HA -0.198 4.142 4.340 -0.001 0.000 0.208 18 L C 2.399 179.266 176.870 -0.005 0.000 1.073 18 L CA 0.747 55.588 54.840 0.002 0.000 0.745 18 L CB -0.250 41.812 42.059 0.005 0.000 0.894 18 L HN 0.221 nan 8.230 nan 0.000 0.432 19 I N -0.136 120.429 120.570 -0.009 0.000 2.394 19 I HA -0.232 3.938 4.170 -0.001 0.000 0.251 19 I C 2.723 178.819 176.117 -0.035 0.000 1.136 19 I CA 1.402 62.684 61.300 -0.030 0.000 1.425 19 I CB -1.235 36.729 38.000 -0.059 0.000 1.079 19 I HN 0.210 nan 8.210 nan 0.000 0.425 20 A N 0.988 123.792 122.820 -0.028 0.000 1.969 20 A HA -0.014 4.305 4.320 -0.001 0.000 0.218 20 A C 2.478 180.054 177.584 -0.013 0.000 1.169 20 A CA 1.522 53.543 52.037 -0.028 0.000 0.635 20 A CB -1.088 17.901 19.000 -0.018 0.000 0.810 20 A HN 0.419 nan 8.150 nan 0.000 0.445 21 G N -0.525 108.270 108.800 -0.009 0.000 2.402 21 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.216 21 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.216 21 G C 1.638 176.540 174.900 0.002 0.000 1.162 21 G CA 1.129 46.225 45.100 -0.007 0.000 0.777 21 G HN 0.495 nan 8.290 nan 0.000 0.539 22 M N 1.101 120.707 119.600 0.011 0.000 2.159 22 M HA 0.029 4.508 4.480 -0.001 0.000 0.263 22 M C 2.550 178.914 176.300 0.107 0.000 1.063 22 M CA 1.923 57.246 55.300 0.039 0.000 1.110 22 M CB -0.343 32.285 32.600 0.047 0.000 1.374 22 M HN 0.213 nan 8.290 nan 0.000 0.411 23 G N 0.230 109.082 108.800 0.086 0.000 2.422 23 G HA2 -0.234 3.725 3.960 -0.001 0.000 0.218 23 G HA3 -0.234 3.725 3.960 -0.001 0.000 0.218 23 G C 0.967 175.927 174.900 0.099 0.000 1.146 23 G CA 1.224 46.383 45.100 0.098 0.000 0.769 23 G HN 0.453 nan 8.290 nan 0.000 0.547 24 D N 0.250 120.675 120.400 0.042 0.000 2.085 24 D HA -0.039 4.600 4.640 -0.001 0.000 0.199 24 D C 2.265 178.566 176.300 0.003 0.000 0.981 24 D CA 0.731 54.740 54.000 0.015 0.000 0.834 24 D CB -0.268 40.529 40.800 -0.006 0.000 0.992 24 D HN 0.188 nan 8.370 nan 0.000 0.457 25 K N 0.409 120.807 120.400 -0.002 0.000 1.987 25 K HA -0.174 4.146 4.320 -0.001 0.000 0.216 25 K C 2.219 178.796 176.600 -0.039 0.000 1.051 25 K CA 1.171 57.440 56.287 -0.030 0.000 0.942 25 K CB -0.384 32.098 32.500 -0.030 0.000 0.722 25 K HN 0.030 nan 8.250 nan 0.000 0.444 26 I N 0.487 121.060 120.570 0.005 0.000 2.439 26 I HA -0.119 4.051 4.170 -0.001 0.000 0.251 26 I C 2.330 178.426 176.117 -0.035 0.000 1.139 26 I CA 1.276 62.552 61.300 -0.040 0.000 1.438 26 I CB -0.588 37.301 38.000 -0.185 0.000 1.085 26 I HN 0.327 nan 8.210 nan 0.000 0.427 27 G N 0.037 108.896 108.800 0.097 0.000 2.498 27 G HA2 -0.204 3.756 3.960 -0.001 0.000 0.219 27 G HA3 -0.204 3.756 3.960 -0.001 0.000 0.219 27 G C 1.450 176.353 174.900 0.005 0.000 1.119 27 G CA 0.493 45.682 45.100 0.147 0.000 0.766 27 G HN 0.467 nan 8.290 nan 0.000 0.552 28 E N -0.471 119.670 120.200 -0.098 0.000 2.208 28 E HA -0.063 4.287 4.350 -0.001 0.000 0.193 28 E C 1.932 178.347 176.600 -0.309 0.000 0.988 28 E CA 0.674 56.942 56.400 -0.219 0.000 0.828 28 E CB -0.010 29.492 29.700 -0.330 0.000 0.763 28 E HN 0.459 nan 8.360 nan 0.000 0.478 29 H N -0.438 118.609 119.070 -0.039 0.000 2.355 29 H HA 0.093 4.649 4.556 -0.000 0.000 0.312 29 H C 1.850 177.146 175.328 -0.053 0.000 1.051 29 H CA 0.462 56.478 56.048 -0.054 0.000 1.389 29 H CB -0.010 29.702 29.762 -0.084 0.000 1.455 29 H HN 0.047 nan 8.280 nan 0.000 0.575 30 L N 0.477 121.726 121.223 0.044 0.000 2.478 30 L HA 0.144 4.484 4.340 -0.001 0.000 0.223 30 L C 1.077 177.986 176.870 0.065 0.000 1.140 30 L CA 1.281 56.122 54.840 0.002 0.000 0.842 30 L CB -0.715 41.248 42.059 -0.159 0.000 0.953 30 L HN 0.547 nan 8.230 nan 0.000 0.452 31 G N -0.981 107.861 108.800 0.070 0.000 2.610 31 G HA2 -0.254 3.706 3.960 -0.001 0.000 0.304 31 G HA3 -0.254 3.706 3.960 -0.001 0.000 0.304 31 G C 0.225 175.186 174.900 0.102 0.000 1.309 31 G CA -0.090 45.054 45.100 0.073 0.000 0.906 31 G HN 0.068 nan 8.290 nan 0.000 0.521 32 D N -0.154 120.286 120.400 0.067 0.000 2.178 32 D HA 0.009 4.648 4.640 -0.001 0.000 0.202 32 D C 2.472 178.807 176.300 0.057 0.000 0.974 32 D CA 1.212 55.244 54.000 0.053 0.000 0.841 32 D CB 0.055 40.874 40.800 0.031 0.000 0.953 32 D HN 0.270 nan 8.370 nan 0.000 0.478 33 K N -0.092 120.352 120.400 0.072 0.000 2.026 33 K HA -0.142 4.178 4.320 -0.001 0.000 0.208 33 K C 2.034 178.671 176.600 0.061 0.000 1.048 33 K CA 0.794 57.119 56.287 0.064 0.000 0.929 33 K CB -1.012 31.534 32.500 0.075 0.000 0.713 33 K HN 0.308 nan 8.250 nan 0.000 0.439 34 Y N 1.638 121.948 120.300 0.017 0.000 2.224 34 Y HA -0.211 4.339 4.550 0.000 0.000 0.289 34 Y C 2.244 178.148 175.900 0.006 0.000 1.146 34 Y CA 1.826 59.934 58.100 0.014 0.000 1.182 34 Y CB 0.008 38.475 38.460 0.012 0.000 0.983 34 Y HN 0.012 nan 8.280 nan 0.000 0.524 35 K N -0.109 120.296 120.400 0.009 0.000 2.032 35 K HA -0.198 4.121 4.320 -0.001 0.000 0.209 35 K C 2.288 178.826 176.600 -0.104 0.000 1.048 35 K CA 1.265 57.531 56.287 -0.034 0.000 0.927 35 K CB -0.399 32.119 32.500 0.030 0.000 0.712 35 K HN 0.403 nan 8.250 nan 0.000 0.441 36 A N 1.229 124.008 122.820 -0.068 0.000 1.858 36 A HA -0.158 4.161 4.320 -0.001 0.000 0.216 36 A C 2.086 179.627 177.584 -0.072 0.000 1.190 36 A CA 1.515 53.525 52.037 -0.047 0.000 0.617 36 A CB -0.645 18.348 19.000 -0.012 0.000 0.827 36 A HN 0.293 nan 8.150 nan 0.000 0.443 37 I N -0.150 120.348 120.570 -0.120 0.000 2.127 37 I HA -0.335 3.835 4.170 -0.001 0.000 0.241 37 I C 2.972 178.951 176.117 -0.229 0.000 1.075 37 I CA 1.359 62.591 61.300 -0.112 0.000 1.334 37 I CB -0.450 37.464 38.000 -0.143 0.000 1.040 37 I HN 0.368 nan 8.210 nan 0.000 0.405 38 A N 0.164 122.735 122.820 -0.415 0.000 2.019 38 A HA -0.220 4.099 4.320 -0.001 0.000 0.219 38 A C 2.164 179.622 177.584 -0.211 0.000 1.164 38 A CA 1.684 53.495 52.037 -0.377 0.000 0.644 38 A CB -0.355 18.373 19.000 -0.453 0.000 0.805 38 A HN 0.238 nan 8.150 nan 0.000 0.449 39 K N -0.282 120.035 120.400 -0.138 0.000 2.228 39 K HA -0.026 4.294 4.320 -0.001 0.000 0.202 39 K C 1.681 178.261 176.600 -0.033 0.000 1.051 39 K CA 1.072 57.318 56.287 -0.067 0.000 0.960 39 K CB -0.116 32.361 32.500 -0.038 0.000 0.743 39 K HN 0.460 nan 8.250 nan 0.000 0.458 40 D N 0.342 120.738 120.400 -0.007 0.000 2.123 40 D HA -0.047 4.593 4.640 -0.001 0.000 0.200 40 D C 1.719 178.064 176.300 0.075 0.000 0.976 40 D CA 0.805 54.878 54.000 0.121 0.000 0.831 40 D CB 0.089 41.031 40.800 0.237 0.000 0.974 40 D HN 0.082 nan 8.370 nan 0.000 0.469 41 I N 0.980 121.378 120.570 -0.287 0.000 2.127 41 I HA -0.301 3.868 4.170 -0.001 0.000 0.241 41 I C 2.556 178.542 176.117 -0.218 0.000 1.075 41 I CA 1.416 62.340 61.300 -0.627 0.000 1.334 41 I CB -0.267 37.279 38.000 -0.757 0.000 1.040 41 I HN -0.010 nan 8.210 nan 0.000 0.405 42 A N 0.039 122.773 122.820 -0.144 0.000 1.978 42 A HA -0.256 4.064 4.320 -0.001 0.000 0.220 42 A C 1.965 179.548 177.584 -0.002 0.000 1.170 42 A CA 2.150 54.149 52.037 -0.063 0.000 0.636 42 A CB -0.592 18.376 19.000 -0.052 0.000 0.810 42 A HN 0.393 nan 8.150 nan 0.000 0.448 43 D N -0.199 120.217 120.400 0.027 0.000 2.103 43 D HA -0.108 4.532 4.640 -0.001 0.000 0.199 43 D C 1.784 178.145 176.300 0.101 0.000 0.978 43 D CA 0.908 54.946 54.000 0.064 0.000 0.829 43 D CB -0.459 40.383 40.800 0.069 0.000 0.981 43 D HN 0.481 nan 8.370 nan 0.000 0.464 44 N N 0.790 119.571 118.700 0.136 0.000 2.069 44 N HA -0.121 4.618 4.740 -0.001 0.000 0.191 44 N C 2.182 177.796 175.510 0.172 0.000 1.031 44 N CA 0.753 53.925 53.050 0.203 0.000 0.852 44 N CB -0.095 38.572 38.487 0.301 0.000 1.018 44 N HN 0.208 nan 8.380 nan 0.000 0.423 45 I N 1.527 122.129 120.570 0.053 0.000 2.163 45 I HA -0.292 3.878 4.170 -0.001 0.000 0.243 45 I C 2.583 178.764 176.117 0.106 0.000 1.085 45 I CA 1.161 62.469 61.300 0.013 0.000 1.347 45 I CB -0.265 37.706 38.000 -0.048 0.000 1.044 45 I HN 0.152 nan 8.210 nan 0.000 0.408 46 K N 1.049 121.503 120.400 0.090 0.000 2.059 46 K HA -0.195 4.125 4.320 -0.001 0.000 0.212 46 K C 0.985 177.651 176.600 0.110 0.000 1.050 46 K CA 1.711 58.051 56.287 0.088 0.000 0.927 46 K CB -0.006 32.533 32.500 0.066 0.000 0.714 46 K HN 0.305 nan 8.250 nan 0.000 0.447 47 N N 0.078 118.857 118.700 0.133 0.000 2.376 47 N HA 0.006 4.745 4.740 -0.001 0.000 0.249 47 N C -0.407 175.207 175.510 0.172 0.000 1.140 47 N CA 0.084 53.207 53.050 0.122 0.000 0.870 47 N CB 0.364 38.908 38.487 0.095 0.000 1.124 47 N HN 0.139 nan 8.380 nan 0.000 0.505 48 F N 1.146 121.116 119.950 0.034 0.000 2.641 48 F HA 0.210 4.737 4.527 -0.000 0.000 0.302 48 F C 1.105 176.920 175.800 0.025 0.000 1.098 48 F CA -0.302 57.720 58.000 0.036 0.000 1.318 48 F CB 0.343 39.370 39.000 0.045 0.000 1.035 48 F HN -0.036 nan 8.300 nan 0.000 0.551 49 Q N 0.299 120.135 119.800 0.060 0.000 2.289 49 Q HA 0.304 4.644 4.340 -0.001 0.000 0.273 49 Q C 1.230 177.172 176.000 -0.097 0.000 1.029 49 Q CA 1.108 56.916 55.803 0.008 0.000 0.896 49 Q CB 0.696 29.448 28.738 0.023 0.000 1.182 49 Q HN 0.672 nan 8.270 nan 0.000 0.385 50 G N 3.623 112.360 108.800 -0.105 0.000 2.284 50 G HA2 -0.266 3.693 3.960 -0.001 0.000 0.247 50 G HA3 -0.266 3.693 3.960 -0.001 0.000 0.247 50 G C 0.102 174.859 174.900 -0.239 0.000 1.012 50 G CA 0.290 45.312 45.100 -0.130 0.000 0.618 50 G HN 0.569 nan 8.290 nan 0.000 0.521 51 K N 0.517 120.610 120.400 -0.512 0.000 2.132 51 K HA 0.535 4.854 4.320 -0.001 0.000 0.240 51 K C -0.068 176.246 176.600 -0.476 0.000 1.036 51 K CA 0.502 56.368 56.287 -0.702 0.000 0.888 51 K CB 0.344 32.056 32.500 -1.314 0.000 1.071 51 K HN 0.153 nan 8.250 nan 0.000 0.502 52 T N 1.110 115.521 114.554 -0.238 0.000 2.863 52 T HA 0.377 4.726 4.350 -0.001 0.000 0.285 52 T C 0.088 174.952 174.700 0.272 0.000 1.009 52 T CA -0.816 61.319 62.100 0.059 0.000 0.989 52 T CB 0.820 69.698 68.868 0.016 0.000 1.004 52 T HN 0.511 nan 8.240 nan 0.000 0.455 53 I N 0.255 121.010 120.570 0.308 0.000 2.638 53 I HA 0.504 4.674 4.170 -0.001 0.000 0.286 53 I C 0.403 176.603 176.117 0.139 0.000 1.088 53 I CA -0.935 60.518 61.300 0.254 0.000 1.397 53 I CB 0.579 38.651 38.000 0.119 0.000 1.414 53 I HN 0.435 nan 8.210 nan 0.000 0.566 54 R N 3.495 124.060 120.500 0.109 0.000 2.734 54 R HA 0.177 4.517 4.340 -0.001 0.000 0.266 54 R C 0.534 176.860 176.300 0.042 0.000 1.044 54 R CA -0.147 55.992 56.100 0.065 0.000 1.128 54 R CB 0.224 30.554 30.300 0.051 0.000 1.010 54 R HN 0.907 nan 8.270 nan 0.000 0.461 55 S N 1.155 116.881 115.700 0.043 0.000 2.580 55 S HA -0.070 4.400 4.470 -0.001 0.000 0.266 55 S C 0.879 175.526 174.600 0.080 0.000 1.354 55 S CA -0.594 57.645 58.200 0.065 0.000 1.008 55 S CB 0.300 63.541 63.200 0.068 0.000 0.898 55 S HN 0.624 nan 8.310 nan 0.000 0.555 56 F N 1.251 121.172 119.950 -0.047 0.000 2.126 56 F HA -0.135 4.391 4.527 -0.001 0.000 0.299 56 F C 1.906 177.686 175.800 -0.033 0.000 1.096 56 F CA 2.073 60.039 58.000 -0.056 0.000 1.255 56 F CB -0.519 38.445 39.000 -0.060 0.000 0.997 56 F HN 0.666 nan 8.300 nan 0.000 0.479 57 D N 0.061 120.488 120.400 0.044 0.000 2.117 57 D HA -0.170 4.470 4.640 -0.001 0.000 0.198 57 D C 1.651 177.876 176.300 -0.125 0.000 0.982 57 D CA 1.653 55.616 54.000 -0.062 0.000 0.828 57 D CB -0.330 40.512 40.800 0.069 0.000 0.967 57 D HN 0.356 nan 8.370 nan 0.000 0.464 58 D N 0.835 121.194 120.400 -0.067 0.000 2.097 58 D HA -0.074 4.566 4.640 -0.001 0.000 0.197 58 D C 2.086 178.332 176.300 -0.090 0.000 0.984 58 D CA 1.200 55.167 54.000 -0.055 0.000 0.826 58 D CB -0.275 40.516 40.800 -0.016 0.000 0.973 58 D HN 0.095 nan 8.370 nan 0.000 0.460 59 A N 0.597 123.342 122.820 -0.124 0.000 1.877 59 A HA -0.159 4.161 4.320 -0.001 0.000 0.216 59 A C 2.092 179.556 177.584 -0.199 0.000 1.186 59 A CA 1.326 53.282 52.037 -0.135 0.000 0.620 59 A CB -0.418 18.504 19.000 -0.130 0.000 0.822 59 A HN 0.094 nan 8.150 nan 0.000 0.443 60 M N -0.323 119.065 119.600 -0.353 0.000 2.159 60 M HA -0.094 4.386 4.480 -0.001 0.000 0.263 60 M C 2.501 178.695 176.300 -0.176 0.000 1.063 60 M CA 1.405 56.499 55.300 -0.342 0.000 1.110 60 M CB -1.616 30.623 32.600 -0.601 0.000 1.374 60 M HN 0.495 nan 8.290 nan 0.000 0.411 61 A N 0.227 122.960 122.820 -0.145 0.000 1.859 61 A HA -0.183 4.137 4.320 -0.001 0.000 0.217 61 A C 2.537 180.087 177.584 -0.058 0.000 1.198 61 A CA 2.549 54.538 52.037 -0.079 0.000 0.629 61 A CB -1.069 17.897 19.000 -0.057 0.000 0.830 61 A HN 0.479 nan 8.150 nan 0.000 0.446 62 S N -0.668 114.999 115.700 -0.055 0.000 2.353 62 S HA -0.168 4.301 4.470 -0.001 0.000 0.222 62 S C 1.886 176.464 174.600 -0.036 0.000 1.035 62 S CA 1.590 59.770 58.200 -0.032 0.000 1.025 62 S CB -0.499 62.691 63.200 -0.016 0.000 0.902 62 S HN 0.512 nan 8.310 nan 0.000 0.440 63 L N 2.580 123.766 121.223 -0.062 0.000 2.191 63 L HA -0.015 4.325 4.340 -0.001 0.000 0.212 63 L C 1.535 178.374 176.870 -0.052 0.000 1.103 63 L CA 1.536 56.330 54.840 -0.076 0.000 0.769 63 L CB -0.835 41.158 42.059 -0.109 0.000 0.908 63 L HN 0.123 nan 8.230 nan 0.000 0.438 64 N N 0.193 118.871 118.700 -0.037 0.000 2.166 64 N HA -0.180 4.560 4.740 -0.001 0.000 0.186 64 N C 1.708 177.218 175.510 -0.000 0.000 1.019 64 N CA 1.273 54.319 53.050 -0.007 0.000 0.856 64 N CB -0.176 38.305 38.487 -0.011 0.000 0.993 64 N HN 0.439 nan 8.380 nan 0.000 0.426 65 K N 0.267 120.663 120.400 -0.007 0.000 2.074 65 K HA -0.101 4.219 4.320 -0.001 0.000 0.209 65 K C 1.697 178.301 176.600 0.006 0.000 1.048 65 K CA 0.936 57.223 56.287 0.000 0.000 0.926 65 K CB 0.042 32.542 32.500 -0.000 0.000 0.713 65 K HN 0.141 nan 8.250 nan 0.000 0.444 66 I N 0.510 121.079 120.570 -0.002 0.000 2.270 66 I HA -0.164 4.006 4.170 -0.001 0.000 0.239 66 I C 2.681 178.801 176.117 0.005 0.000 1.080 66 I CA 1.622 62.921 61.300 -0.002 0.000 1.383 66 I CB -1.637 36.348 38.000 -0.024 0.000 1.097 66 I HN 0.277 nan 8.210 nan 0.000 0.420 67 T N -0.330 114.221 114.554 -0.005 0.000 2.977 67 T HA 0.026 4.375 4.350 -0.001 0.000 0.271 67 T C 1.424 176.174 174.700 0.083 0.000 1.105 67 T CA 1.077 63.207 62.100 0.049 0.000 1.116 67 T CB -0.226 68.704 68.868 0.102 0.000 0.878 67 T HN 0.279 nan 8.240 nan 0.000 0.509 68 A N 0.819 123.672 122.820 0.054 0.000 2.430 68 A HA 0.339 4.659 4.320 -0.001 0.000 0.243 68 A C 0.806 178.414 177.584 0.040 0.000 1.254 68 A CA -0.573 51.494 52.037 0.051 0.000 0.914 68 A CB -0.249 18.774 19.000 0.039 0.000 0.998 68 A HN 0.451 nan 8.150 nan 0.000 0.515 69 N N 1.148 119.871 118.700 0.038 0.000 2.475 69 N HA 0.141 4.880 4.740 -0.001 0.000 0.267 69 N C -1.931 173.602 175.510 0.039 0.000 1.169 69 N CA -1.431 51.638 53.050 0.033 0.000 0.947 69 N CB 1.459 39.964 38.487 0.030 0.000 1.061 69 N HN -0.034 nan 8.380 nan 0.000 0.466 70 P HA -0.020 nan 4.420 nan 0.000 0.218 70 P C 0.663 177.984 177.300 0.035 0.000 1.149 70 P CA 0.960 64.080 63.100 0.034 0.000 0.817 70 P CB 0.100 31.816 31.700 0.027 0.000 0.785 71 A N -0.983 121.857 122.820 0.032 0.000 2.225 71 A HA -0.060 4.259 4.320 -0.001 0.000 0.215 71 A C 1.734 179.340 177.584 0.038 0.000 1.164 71 A CA 1.178 53.233 52.037 0.031 0.000 0.710 71 A CB -1.044 17.972 19.000 0.028 0.000 0.780 71 A HN 0.079 nan 8.150 nan 0.000 0.473 72 M N -0.717 118.911 119.600 0.048 0.000 2.404 72 M HA 0.162 4.642 4.480 -0.001 0.000 0.271 72 M C 0.291 176.642 176.300 0.085 0.000 1.128 72 M CA 0.159 55.498 55.300 0.064 0.000 0.982 72 M CB -0.337 32.301 32.600 0.064 0.000 1.445 72 M HN 0.197 nan 8.290 nan 0.000 0.495 73 K N 2.582 123.025 120.400 0.070 0.000 2.315 73 K HA 0.330 4.649 4.320 -0.001 0.000 0.291 73 K C -0.626 176.021 176.600 0.078 0.000 1.074 73 K CA 0.143 56.476 56.287 0.076 0.000 0.936 73 K CB -0.299 32.234 32.500 0.056 0.000 1.049 73 K HN 0.203 nan 8.250 nan 0.000 0.471 74 I N 3.885 124.517 120.570 0.105 0.000 2.575 74 I HA 0.075 4.245 4.170 -0.001 0.000 0.285 74 I C 0.800 176.961 176.117 0.072 0.000 1.085 74 I CA -0.706 60.654 61.300 0.100 0.000 1.403 74 I CB 0.573 38.668 38.000 0.158 0.000 1.409 74 I HN 0.738 nan 8.210 nan 0.000 0.557 75 N N 5.153 123.882 118.700 0.048 0.000 2.434 75 N HA 0.105 4.844 4.740 -0.001 0.000 0.266 75 N C 0.536 176.066 175.510 0.032 0.000 1.223 75 N CA -0.582 52.488 53.050 0.033 0.000 0.972 75 N CB 0.734 39.233 38.487 0.020 0.000 1.207 75 N HN 0.470 nan 8.380 nan 0.000 0.525 76 K N 0.191 120.606 120.400 0.025 0.000 2.032 76 K HA -0.133 4.186 4.320 -0.001 0.000 0.209 76 K C 1.605 178.213 176.600 0.012 0.000 1.048 76 K CA 1.572 57.872 56.287 0.022 0.000 0.927 76 K CB -0.799 31.712 32.500 0.018 0.000 0.712 76 K HN 0.719 nan 8.250 nan 0.000 0.441 77 A N 1.473 124.296 122.820 0.005 0.000 1.933 77 A HA -0.185 4.134 4.320 -0.001 0.000 0.218 77 A C 1.741 179.315 177.584 -0.016 0.000 1.175 77 A CA 2.050 54.084 52.037 -0.005 0.000 0.628 77 A CB -0.441 18.555 19.000 -0.006 0.000 0.814 77 A HN 0.353 nan 8.150 nan 0.000 0.444 78 D N -0.924 119.467 120.400 -0.015 0.000 2.149 78 D HA -0.118 4.522 4.640 -0.001 0.000 0.201 78 D C 2.124 178.388 176.300 -0.060 0.000 0.972 78 D CA 1.222 55.203 54.000 -0.031 0.000 0.835 78 D CB -0.326 40.469 40.800 -0.009 0.000 0.966 78 D HN 0.606 nan 8.370 nan 0.000 0.476 79 R N 1.143 121.627 120.500 -0.026 0.000 2.070 79 R HA -0.163 4.176 4.340 -0.001 0.000 0.233 79 R C 1.275 177.531 176.300 -0.075 0.000 1.137 79 R CA 1.876 57.960 56.100 -0.026 0.000 0.945 79 R CB -0.344 29.993 30.300 0.062 0.000 0.845 79 R HN -0.044 nan 8.270 nan 0.000 0.430 80 D N 0.540 120.923 120.400 -0.029 0.000 2.116 80 D HA -0.153 4.487 4.640 -0.001 0.000 0.193 80 D C 1.858 178.138 176.300 -0.034 0.000 0.998 80 D CA 2.054 56.043 54.000 -0.018 0.000 0.836 80 D CB -0.176 40.622 40.800 -0.003 0.000 0.951 80 D HN 0.487 nan 8.370 nan 0.000 0.449 81 A N -0.029 122.759 122.820 -0.052 0.000 1.930 81 A HA -0.087 4.233 4.320 -0.001 0.000 0.217 81 A C 2.172 179.709 177.584 -0.078 0.000 1.175 81 A CA 0.890 52.894 52.037 -0.054 0.000 0.627 81 A CB -0.581 18.381 19.000 -0.063 0.000 0.815 81 A HN 0.222 nan 8.150 nan 0.000 0.443 82 L N -0.884 120.245 121.223 -0.156 0.000 2.179 82 L HA -0.073 4.267 4.340 -0.001 0.000 0.208 82 L C 2.428 179.270 176.870 -0.046 0.000 1.096 82 L CA 0.494 55.207 54.840 -0.211 0.000 0.779 82 L CB -0.395 41.289 42.059 -0.624 0.000 0.922 82 L HN 0.229 nan 8.230 nan 0.000 0.443 83 V N 0.271 120.157 119.914 -0.048 0.000 2.255 83 V HA -0.232 3.888 4.120 -0.001 0.000 0.243 83 V C 2.205 178.351 176.094 0.086 0.000 1.038 83 V CA 1.749 64.118 62.300 0.115 0.000 1.008 83 V CB -0.596 31.270 31.823 0.071 0.000 0.645 83 V HN 0.473 nan 8.190 nan 0.000 0.449 84 N N 0.985 119.681 118.700 -0.006 0.000 2.094 84 N HA -0.191 4.549 4.740 -0.001 0.000 0.191 84 N C 1.864 177.289 175.510 -0.141 0.000 1.023 84 N CA 1.817 54.800 53.050 -0.113 0.000 0.857 84 N CB -0.705 37.787 38.487 0.007 0.000 1.013 84 N HN 0.501 nan 8.380 nan 0.000 0.426 85 A N 0.255 123.079 122.820 0.007 0.000 1.908 85 A HA -0.150 4.170 4.320 -0.001 0.000 0.218 85 A C 2.222 179.867 177.584 0.102 0.000 1.181 85 A CA 1.296 53.343 52.037 0.017 0.000 0.627 85 A CB -1.108 17.814 19.000 -0.130 0.000 0.818 85 A HN 0.433 nan 8.150 nan 0.000 0.445 86 W N -0.124 121.308 121.300 0.221 0.000 2.380 86 W HA -0.096 4.564 4.660 -0.001 0.000 0.317 86 W C 2.375 178.894 176.519 0.000 0.000 1.196 86 W CA 1.440 58.872 57.345 0.145 0.000 1.307 86 W CB -0.122 29.362 29.460 0.040 0.000 1.157 86 W HN 0.185 nan 8.180 nan 0.000 0.483 87 K N -0.650 119.826 120.400 0.127 0.000 2.228 87 K HA -0.220 4.100 4.320 -0.001 0.000 0.205 87 K C 0.638 177.170 176.600 -0.112 0.000 1.045 87 K CA 1.428 57.674 56.287 -0.068 0.000 0.931 87 K CB -0.550 31.820 32.500 -0.216 0.000 0.727 87 K HN 0.422 nan 8.250 nan 0.000 0.458 88 H N -0.572 118.590 119.070 0.153 0.000 2.660 88 H HA 0.171 4.727 4.556 -0.001 0.000 0.310 88 H C -0.773 174.619 175.328 0.107 0.000 1.080 88 H CA -0.743 55.364 56.048 0.098 0.000 1.145 88 H CB 0.418 30.208 29.762 0.047 0.000 1.432 88 H HN -0.147 nan 8.280 nan 0.000 0.542 89 V N 1.170 121.227 119.914 0.239 0.000 2.459 89 V HA 0.061 4.180 4.120 -0.001 0.000 0.295 89 V C -0.448 175.764 176.094 0.197 0.000 1.029 89 V CA -0.726 61.716 62.300 0.236 0.000 0.874 89 V CB 1.923 33.967 31.823 0.369 0.000 0.985 89 V HN 0.383 nan 8.190 nan 0.000 0.438 90 D N 3.951 124.440 120.400 0.149 0.000 2.454 90 D HA 0.564 5.203 4.640 -0.001 0.000 0.225 90 D C 0.863 177.225 176.300 0.104 0.000 1.081 90 D CA 0.165 54.231 54.000 0.110 0.000 0.864 90 D CB 1.747 42.595 40.800 0.080 0.000 1.040 90 D HN 0.566 nan 8.370 nan 0.000 0.517 91 A N 3.560 126.443 122.820 0.105 0.000 1.908 91 A HA -0.238 4.082 4.320 -0.001 0.000 0.218 91 A C 1.952 179.572 177.584 0.059 0.000 1.181 91 A CA 1.596 53.688 52.037 0.092 0.000 0.627 91 A CB -0.562 18.488 19.000 0.085 0.000 0.818 91 A HN 0.695 nan 8.150 nan 0.000 0.445 92 Q N -0.390 119.439 119.800 0.048 0.000 2.002 92 Q HA -0.270 4.070 4.340 -0.001 0.000 0.204 92 Q C 1.874 177.889 176.000 0.025 0.000 0.988 92 Q CA 2.260 58.082 55.803 0.031 0.000 0.843 92 Q CB -0.275 28.479 28.738 0.026 0.000 0.908 92 Q HN 0.650 nan 8.270 nan 0.000 0.420 93 D N -0.439 119.978 120.400 0.029 0.000 2.104 93 D HA -0.234 4.406 4.640 -0.001 0.000 0.194 93 D C 1.939 178.247 176.300 0.013 0.000 0.994 93 D CA 1.791 55.803 54.000 0.020 0.000 0.830 93 D CB -0.166 40.648 40.800 0.024 0.000 0.959 93 D HN 0.373 nan 8.370 nan 0.000 0.452 94 M N -0.116 119.502 119.600 0.030 0.000 2.117 94 M HA -0.096 4.384 4.480 -0.001 0.000 0.262 94 M C 2.040 178.335 176.300 -0.008 0.000 1.065 94 M CA 2.018 57.330 55.300 0.020 0.000 1.114 94 M CB -0.152 32.488 32.600 0.066 0.000 1.361 94 M HN 0.056 nan 8.290 nan 0.000 0.408 95 A N 0.793 123.617 122.820 0.006 0.000 1.883 95 A HA -0.245 4.074 4.320 -0.001 0.000 0.217 95 A C 1.843 179.415 177.584 -0.020 0.000 1.186 95 A CA 2.366 54.400 52.037 -0.005 0.000 0.624 95 A CB -1.488 17.517 19.000 0.008 0.000 0.822 95 A HN 0.793 nan 8.150 nan 0.000 0.444 96 N N -0.375 118.319 118.700 -0.010 0.000 2.061 96 N HA -0.220 4.520 4.740 -0.001 0.000 0.193 96 N C 1.775 177.267 175.510 -0.029 0.000 1.030 96 N CA 1.759 54.803 53.050 -0.011 0.000 0.856 96 N CB -0.220 38.265 38.487 -0.003 0.000 1.023 96 N HN 0.538 nan 8.380 nan 0.000 0.424 97 K N 0.929 121.302 120.400 -0.046 0.000 2.057 97 K HA -0.041 4.279 4.320 -0.001 0.000 0.206 97 K C 2.112 178.632 176.600 -0.134 0.000 1.050 97 K CA 0.735 56.980 56.287 -0.070 0.000 0.935 97 K CB -0.175 32.286 32.500 -0.066 0.000 0.715 97 K HN 0.187 nan 8.250 nan 0.000 0.439 98 L N 0.578 121.672 121.223 -0.215 0.000 2.079 98 L HA -0.164 4.176 4.340 -0.001 0.000 0.210 98 L C 2.561 179.246 176.870 -0.308 0.000 1.081 98 L CA 1.407 55.944 54.840 -0.505 0.000 0.752 98 L CB -1.041 40.657 42.059 -0.602 0.000 0.896 98 L HN 0.394 nan 8.230 nan 0.000 0.433 99 G N -0.115 108.636 108.800 -0.081 0.000 2.469 99 G HA2 -0.307 3.653 3.960 -0.001 0.000 0.219 99 G HA3 -0.307 3.653 3.960 -0.001 0.000 0.219 99 G C 1.420 176.351 174.900 0.052 0.000 1.150 99 G CA 0.815 45.943 45.100 0.047 0.000 0.763 99 G HN 0.318 nan 8.290 nan 0.000 0.561 100 N N 0.276 118.978 118.700 0.003 0.000 2.244 100 N HA 0.018 4.758 4.740 -0.001 0.000 0.183 100 N C 2.338 177.868 175.510 0.032 0.000 1.016 100 N CA 0.490 53.547 53.050 0.012 0.000 0.866 100 N CB -0.228 38.253 38.487 -0.011 0.000 0.980 100 N HN 0.303 nan 8.380 nan 0.000 0.430 101 L N -0.672 120.557 121.223 0.011 0.000 2.046 101 L HA -0.048 4.291 4.340 -0.001 0.000 0.208 101 L C 0.806 177.787 176.870 0.185 0.000 1.077 101 L CA 0.697 55.577 54.840 0.066 0.000 0.747 101 L CB -0.176 41.856 42.059 -0.045 0.000 0.896 101 L HN 0.050 nan 8.230 nan 0.000 0.432 102 S N -2.076 113.795 115.700 0.284 0.000 2.556 102 S HA 0.152 4.621 4.470 -0.001 0.000 0.280 102 S C 0.289 175.019 174.600 0.216 0.000 1.141 102 S CA -0.807 57.537 58.200 0.240 0.000 0.883 102 S CB 1.513 64.853 63.200 0.233 0.000 1.103 102 S HN 0.032 nan 8.310 nan 0.000 0.453 103 K N 2.153 122.621 120.400 0.113 0.000 2.211 103 K HA -0.063 4.257 4.320 -0.001 0.000 0.204 103 K C 1.848 178.486 176.600 0.063 0.000 1.047 103 K CA 1.381 57.716 56.287 0.080 0.000 0.935 103 K CB -0.463 32.065 32.500 0.046 0.000 0.728 103 K HN 0.726 nan 8.250 nan 0.000 0.452 104 A N -0.079 122.752 122.820 0.018 0.000 2.178 104 A HA -0.099 4.220 4.320 -0.001 0.000 0.218 104 A C 1.501 179.014 177.584 -0.118 0.000 1.157 104 A CA 0.862 52.856 52.037 -0.071 0.000 0.689 104 A CB -0.501 18.414 19.000 -0.142 0.000 0.787 104 A HN 0.252 nan 8.150 nan 0.000 0.465 105 F N -0.164 119.791 119.950 0.008 0.000 2.710 105 F HA 0.099 4.625 4.527 -0.000 0.000 0.298 105 F C 0.920 176.707 175.800 -0.022 0.000 1.137 105 F CA 0.745 58.745 58.000 -0.001 0.000 1.444 105 F CB 0.177 39.182 39.000 0.008 0.000 1.111 105 F HN 0.040 nan 8.300 nan 0.000 0.580 106 K N 1.281 121.759 120.400 0.130 0.000 3.006 106 K HA 0.195 4.514 4.320 -0.001 0.000 0.262 106 K C 0.094 176.703 176.600 0.016 0.000 1.289 106 K CA -0.259 56.066 56.287 0.065 0.000 1.245 106 K CB -0.110 32.423 32.500 0.055 0.000 1.614 106 K HN 0.068 nan 8.250 nan 0.000 0.322 107 V N -1.804 118.105 119.914 -0.010 0.000 3.336 107 V HA 0.564 4.683 4.120 -0.001 0.000 0.304 107 V C 0.584 176.646 176.094 -0.053 0.000 1.073 107 V CA -1.162 61.112 62.300 -0.042 0.000 1.074 107 V CB 0.835 32.613 31.823 -0.076 0.000 1.161 107 V HN 0.346 nan 8.190 nan 0.000 0.460 108 A N 0.214 122.999 122.820 -0.058 0.000 2.351 108 A HA 0.439 4.758 4.320 -0.001 0.000 0.257 108 A C 0.636 178.168 177.584 -0.087 0.000 1.087 108 A CA 0.395 52.399 52.037 -0.054 0.000 0.798 108 A CB -0.436 18.541 19.000 -0.039 0.000 1.033 108 A HN 1.269 nan 8.150 nan 0.000 0.488 109 D N 0.091 120.451 120.400 -0.067 0.000 2.792 109 D HA -0.158 4.482 4.640 -0.001 0.000 0.231 109 D C 0.943 177.173 176.300 -0.117 0.000 1.160 109 D CA 1.065 55.020 54.000 -0.075 0.000 0.697 109 D CB -1.195 39.565 40.800 -0.068 0.000 1.070 109 D HN 0.441 nan 8.370 nan 0.000 0.426 110 V N -0.447 119.401 119.914 -0.110 0.000 2.490 110 V HA -0.238 3.882 4.120 -0.001 0.000 0.250 110 V C 2.248 178.298 176.094 -0.073 0.000 1.061 110 V CA 1.859 64.086 62.300 -0.121 0.000 1.064 110 V CB 0.181 31.969 31.823 -0.059 0.000 0.670 110 V HN 0.298 nan 8.190 nan 0.000 0.461 111 V N -0.502 119.390 119.914 -0.036 0.000 2.358 111 V HA -0.295 3.824 4.120 -0.001 0.000 0.246 111 V C 2.325 178.419 176.094 0.000 0.000 1.047 111 V CA 2.639 64.935 62.300 -0.006 0.000 1.035 111 V CB -0.509 31.316 31.823 0.003 0.000 0.658 111 V HN 0.587 nan 8.190 nan 0.000 0.452 112 M N -0.540 119.050 119.600 -0.017 0.000 2.117 112 M HA -0.197 4.283 4.480 -0.001 0.000 0.262 112 M C 2.263 178.573 176.300 0.018 0.000 1.065 112 M CA 1.859 57.159 55.300 0.001 0.000 1.114 112 M CB -0.192 32.406 32.600 -0.003 0.000 1.361 112 M HN 0.187 nan 8.290 nan 0.000 0.408 113 K N -0.703 119.663 120.400 -0.057 0.000 2.032 113 K HA -0.152 4.168 4.320 -0.001 0.000 0.209 113 K C 1.745 178.427 176.600 0.137 0.000 1.048 113 K CA 1.720 57.970 56.287 -0.062 0.000 0.927 113 K CB -0.471 31.645 32.500 -0.639 0.000 0.712 113 K HN 0.237 nan 8.250 nan 0.000 0.441 114 V N 1.485 121.442 119.914 0.071 0.000 2.407 114 V HA -0.239 3.881 4.120 -0.001 0.000 0.248 114 V C 2.193 178.352 176.094 0.109 0.000 1.055 114 V CA 1.796 64.174 62.300 0.130 0.000 1.049 114 V CB -0.401 31.484 31.823 0.104 0.000 0.662 114 V HN 0.360 nan 8.190 nan 0.000 0.455 115 E N -0.200 120.045 120.200 0.075 0.000 2.110 115 E HA -0.190 4.160 4.350 -0.001 0.000 0.193 115 E C 2.232 178.845 176.600 0.022 0.000 0.988 115 E CA 0.910 57.337 56.400 0.046 0.000 0.804 115 E CB 0.083 29.807 29.700 0.039 0.000 0.745 115 E HN 0.409 nan 8.360 nan 0.000 0.458 116 K N -0.063 120.380 120.400 0.072 0.000 2.228 116 K HA -0.020 4.300 4.320 -0.001 0.000 0.202 116 K C 2.078 178.695 176.600 0.028 0.000 1.051 116 K CA 0.439 56.763 56.287 0.063 0.000 0.960 116 K CB -0.095 32.490 32.500 0.143 0.000 0.743 116 K HN 0.102 nan 8.250 nan 0.000 0.458 117 V N 1.722 121.690 119.914 0.090 0.000 2.407 117 V HA -0.228 3.892 4.120 -0.001 0.000 0.248 117 V C 2.634 178.465 176.094 -0.437 0.000 1.055 117 V CA 1.749 64.053 62.300 0.008 0.000 1.049 117 V CB -0.467 31.476 31.823 0.199 0.000 0.662 117 V HN 0.331 nan 8.190 nan 0.000 0.455 118 R N 0.164 120.370 120.500 -0.491 0.000 2.057 118 R HA -0.151 4.189 4.340 -0.001 0.000 0.229 118 R C 2.298 178.222 176.300 -0.627 0.000 1.136 118 R CA 1.859 57.412 56.100 -0.911 0.000 0.952 118 R CB -0.218 29.879 30.300 -0.337 0.000 0.848 118 R HN 0.597 nan 8.270 nan 0.000 0.430 119 E N 0.493 120.513 120.200 -0.299 0.000 2.051 119 E HA -0.191 4.158 4.350 -0.001 0.000 0.192 119 E C 2.046 178.514 176.600 -0.221 0.000 0.991 119 E CA 1.545 57.825 56.400 -0.200 0.000 0.799 119 E CB 0.030 29.667 29.700 -0.104 0.000 0.748 119 E HN 0.350 nan 8.360 nan 0.000 0.449 120 K N 0.443 120.724 120.400 -0.198 0.000 2.211 120 K HA -0.031 4.289 4.320 -0.001 0.000 0.203 120 K C 2.343 178.814 176.600 -0.215 0.000 1.050 120 K CA 0.831 57.020 56.287 -0.162 0.000 0.945 120 K CB 0.005 32.459 32.500 -0.078 0.000 0.732 120 K HN -0.080 nan 8.250 nan 0.000 0.451 121 S N 1.218 116.727 115.700 -0.318 0.000 2.355 121 S HA -0.045 4.425 4.470 -0.001 0.000 0.222 121 S C 1.917 176.353 174.600 -0.274 0.000 1.031 121 S CA 0.892 58.914 58.200 -0.296 0.000 0.993 121 S CB -0.126 62.601 63.200 -0.788 0.000 0.859 121 S HN 0.189 nan 8.310 nan 0.000 0.453 122 I N 1.365 121.758 120.570 -0.295 0.000 2.163 122 I HA -0.227 3.942 4.170 -0.001 0.000 0.243 122 I C 2.662 178.702 176.117 -0.127 0.000 1.085 122 I CA 1.470 62.732 61.300 -0.062 0.000 1.347 122 I CB -0.376 37.585 38.000 -0.065 0.000 1.044 122 I HN 0.397 nan 8.210 nan 0.000 0.408 123 E N 1.059 121.124 120.200 -0.225 0.000 2.085 123 E HA -0.215 4.135 4.350 -0.001 0.000 0.194 123 E C 2.248 178.546 176.600 -0.503 0.000 0.994 123 E CA 1.474 57.710 56.400 -0.273 0.000 0.801 123 E CB -0.268 29.297 29.700 -0.224 0.000 0.743 123 E HN 0.514 nan 8.360 nan 0.000 0.453 124 G N -0.138 108.112 108.800 -0.916 0.000 2.491 124 G HA2 -0.293 3.667 3.960 -0.001 0.000 0.218 124 G HA3 -0.293 3.667 3.960 -0.001 0.000 0.218 124 G C 1.111 175.222 174.900 -1.316 0.000 1.180 124 G CA 1.262 45.139 45.100 -2.038 0.000 0.774 124 G HN 0.297 nan 8.290 nan 0.000 0.562 125 Y N 1.461 121.456 120.300 -0.508 0.000 2.145 125 Y HA -0.066 4.483 4.550 -0.001 0.000 0.286 125 Y C 3.025 178.862 175.900 -0.106 0.000 1.145 125 Y CA 1.431 59.481 58.100 -0.083 0.000 1.148 125 Y CB -0.197 38.315 38.460 0.088 0.000 0.981 125 Y HN 0.193 nan 8.280 nan 0.000 0.507 126 E N -0.878 119.326 120.200 0.007 0.000 2.106 126 E HA -0.120 4.230 4.350 -0.001 0.000 0.192 126 E C 1.986 178.547 176.600 -0.065 0.000 0.984 126 E CA 1.876 58.267 56.400 -0.015 0.000 0.806 126 E CB -0.628 29.048 29.700 -0.039 0.000 0.750 126 E HN 0.572 nan 8.360 nan 0.000 0.458 127 T N -4.014 110.448 114.554 -0.154 0.000 3.043 127 T HA 0.394 4.744 4.350 -0.001 0.000 0.272 127 T C 1.416 176.013 174.700 -0.172 0.000 0.990 127 T CA 0.718 62.734 62.100 -0.141 0.000 0.897 127 T CB 0.728 69.503 68.868 -0.154 0.000 1.111 127 T HN 0.232 nan 8.240 nan 0.000 0.529 128 G N 1.909 110.553 108.800 -0.260 0.000 2.212 128 G HA2 -0.285 3.675 3.960 -0.001 0.000 0.266 128 G HA3 -0.285 3.675 3.960 -0.001 0.000 0.266 128 G C 0.019 174.724 174.900 -0.326 0.000 0.978 128 G CA 0.145 45.110 45.100 -0.224 0.000 0.632 128 G HN 0.802 nan 8.290 nan 0.000 0.537 129 N N 0.143 118.601 118.700 -0.402 0.000 2.437 129 N HA 0.435 5.174 4.740 -0.001 0.000 0.243 129 N C 0.543 175.775 175.510 -0.462 0.000 1.041 129 N CA -0.898 51.973 53.050 -0.299 0.000 0.940 129 N CB 0.163 38.541 38.487 -0.181 0.000 1.133 129 N HN 0.339 nan 8.380 nan 0.000 0.506 130 W N 1.823 123.097 121.300 -0.044 0.000 3.278 130 W HA 0.337 4.997 4.660 0.000 0.000 0.308 130 W C 1.960 178.477 176.519 -0.004 0.000 1.253 130 W CA -0.463 56.850 57.345 -0.052 0.000 1.759 130 W CB 0.332 29.752 29.460 -0.067 0.000 1.093 130 W HN 0.637 nan 8.180 nan 0.000 0.648 131 G N 2.024 110.935 108.800 0.185 0.000 2.433 131 G HA2 -0.229 3.731 3.960 -0.001 0.000 0.216 131 G HA3 -0.229 3.731 3.960 -0.001 0.000 0.216 131 G C -0.698 174.354 174.900 0.253 0.000 1.186 131 G CA 1.101 46.382 45.100 0.302 0.000 0.779 131 G HN 0.086 nan 8.290 nan 0.000 0.543 132 P HA -0.089 nan 4.420 nan 0.000 0.216 132 P C 2.068 179.374 177.300 0.010 0.000 1.150 132 P CA 0.544 63.647 63.100 0.005 0.000 0.843 132 P CB -0.058 31.616 31.700 -0.044 0.000 0.787 133 L N -1.489 119.771 121.223 0.062 0.000 1.976 133 L HA -0.176 4.163 4.340 -0.001 0.000 0.209 133 L C 2.155 179.026 176.870 0.001 0.000 1.071 133 L CA 1.896 56.790 54.840 0.090 0.000 0.746 133 L CB -0.562 41.661 42.059 0.273 0.000 0.890 133 L HN -0.008 nan 8.230 nan 0.000 0.432 134 M N -0.766 118.883 119.600 0.081 0.000 2.159 134 M HA -0.245 4.234 4.480 -0.001 0.000 0.263 134 M C 2.249 178.547 176.300 -0.003 0.000 1.063 134 M CA 1.484 56.781 55.300 -0.006 0.000 1.110 134 M CB -1.317 31.303 32.600 0.034 0.000 1.374 134 M HN 0.326 nan 8.290 nan 0.000 0.411 135 L N 0.021 121.282 121.223 0.064 0.000 2.083 135 L HA -0.228 4.112 4.340 -0.001 0.000 0.209 135 L C 2.436 179.144 176.870 -0.269 0.000 1.083 135 L CA 1.679 56.416 54.840 -0.171 0.000 0.752 135 L CB -0.305 41.577 42.059 -0.294 0.000 0.899 135 L HN 0.280 nan 8.230 nan 0.000 0.433 136 E N -0.099 119.923 120.200 -0.296 0.000 2.023 136 E HA -0.206 4.144 4.350 -0.001 0.000 0.196 136 E C 2.001 177.989 176.600 -1.020 0.000 1.003 136 E CA 2.230 58.371 56.400 -0.431 0.000 0.809 136 E CB -0.353 29.183 29.700 -0.274 0.000 0.755 136 E HN 0.297 nan 8.360 nan 0.000 0.449 137 V N 1.545 120.722 119.914 -1.230 0.000 2.282 137 V HA -0.277 3.843 4.120 -0.001 0.000 0.249 137 V C 2.386 178.022 176.094 -0.764 0.000 1.057 137 V CA 2.301 63.701 62.300 -1.502 0.000 1.032 137 V CB -0.770 30.282 31.823 -1.284 0.000 0.645 137 V HN 0.287 nan 8.190 nan 0.000 0.447 138 E N 0.793 120.712 120.200 -0.469 0.000 2.085 138 E HA -0.203 4.146 4.350 -0.001 0.000 0.194 138 E C 2.546 179.047 176.600 -0.165 0.000 0.994 138 E CA 1.825 58.094 56.400 -0.218 0.000 0.801 138 E CB -0.601 29.030 29.700 -0.114 0.000 0.743 138 E HN 0.741 nan 8.360 nan 0.000 0.453 139 S N 0.161 115.735 115.700 -0.210 0.000 2.442 139 S HA -0.133 4.337 4.470 -0.001 0.000 0.236 139 S C 1.648 176.303 174.600 0.091 0.000 1.007 139 S CA 0.607 58.763 58.200 -0.074 0.000 0.965 139 S CB -0.398 62.761 63.200 -0.069 0.000 0.773 139 S HN 0.264 nan 8.310 nan 0.000 0.504 140 W N 1.313 122.596 121.300 -0.029 0.000 2.418 140 W HA 0.179 4.838 4.660 -0.001 0.000 0.292 140 W C 2.384 178.899 176.519 -0.005 0.000 1.213 140 W CA 0.001 57.339 57.345 -0.011 0.000 1.283 140 W CB -1.406 28.054 29.460 0.000 0.000 1.119 140 W HN 0.198 nan 8.180 nan 0.000 0.542 141 V N 0.945 120.968 119.914 0.181 0.000 2.427 141 V HA -0.266 3.854 4.120 -0.001 0.000 0.248 141 V C 2.397 178.539 176.094 0.079 0.000 1.051 141 V CA 1.271 63.640 62.300 0.115 0.000 1.048 141 V CB -1.128 30.741 31.823 0.077 0.000 0.666 141 V HN 0.087 nan 8.190 nan 0.000 0.456 142 L N 1.167 122.425 121.223 0.058 0.000 2.043 142 L HA -0.192 4.148 4.340 -0.001 0.000 0.212 142 L C 2.484 179.382 176.870 0.048 0.000 1.075 142 L CA 2.561 57.423 54.840 0.037 0.000 0.752 142 L CB -0.446 41.625 42.059 0.019 0.000 0.891 142 L HN 0.633 nan 8.230 nan 0.000 0.432 143 S N -1.385 114.360 115.700 0.075 0.000 2.607 143 S HA 0.109 4.578 4.470 -0.001 0.000 0.224 143 S C 1.321 175.955 174.600 0.056 0.000 0.969 143 S CA 0.613 58.853 58.200 0.066 0.000 0.927 143 S CB 0.266 63.523 63.200 0.093 0.000 0.772 143 S HN 0.723 nan 8.310 nan 0.000 0.533 144 G N 0.424 109.260 108.800 0.059 0.000 2.211 144 G HA2 -0.154 3.806 3.960 -0.001 0.000 0.201 144 G HA3 -0.154 3.806 3.960 -0.001 0.000 0.201 144 G C -0.103 174.827 174.900 0.051 0.000 0.997 144 G CA -0.131 44.996 45.100 0.045 0.000 0.652 144 G HN 0.445 nan 8.290 nan 0.000 0.500 145 I N 2.423 123.039 120.570 0.077 0.000 2.588 145 I HA 0.560 4.730 4.170 -0.001 0.000 0.283 145 I C 1.350 177.519 176.117 0.087 0.000 1.119 145 I CA -0.513 60.833 61.300 0.076 0.000 1.419 145 I CB 0.424 38.495 38.000 0.119 0.000 1.394 145 I HN 0.433 nan 8.210 nan 0.000 0.562 146 A N 4.853 127.712 122.820 0.065 0.000 2.406 146 A HA 0.207 4.526 4.320 -0.001 0.000 0.243 146 A C 1.519 179.171 177.584 0.114 0.000 1.082 146 A CA 0.035 52.115 52.037 0.072 0.000 0.786 146 A CB 0.131 19.160 19.000 0.048 0.000 1.029 146 A HN 0.812 nan 8.150 nan 0.000 0.495 147 S N 0.642 116.422 115.700 0.133 0.000 2.368 147 S HA -0.173 4.296 4.470 -0.001 0.000 0.226 147 S C 2.409 177.166 174.600 0.262 0.000 1.044 147 S CA 2.062 60.384 58.200 0.203 0.000 1.062 147 S CB -0.335 62.999 63.200 0.224 0.000 0.931 147 S HN 0.808 nan 8.310 nan 0.000 0.440 148 S N 0.262 116.123 115.700 0.267 0.000 2.359 148 S HA -0.127 4.343 4.470 -0.001 0.000 0.223 148 S C 1.926 176.595 174.600 0.115 0.000 1.039 148 S CA 1.630 59.984 58.200 0.256 0.000 1.042 148 S CB -0.395 62.892 63.200 0.145 0.000 0.915 148 S HN 0.370 nan 8.310 nan 0.000 0.439 149 V N 1.670 121.624 119.914 0.067 0.000 2.323 149 V HA -0.108 4.012 4.120 -0.001 0.000 0.244 149 V C 2.611 178.770 176.094 0.109 0.000 1.041 149 V CA 1.525 63.821 62.300 -0.005 0.000 1.025 149 V CB -1.343 30.458 31.823 -0.037 0.000 0.656 149 V HN 0.537 nan 8.190 nan 0.000 0.451 150 A N -0.151 122.793 122.820 0.207 0.000 1.892 150 A HA -0.237 4.082 4.320 -0.001 0.000 0.218 150 A C 2.307 180.132 177.584 0.402 0.000 1.188 150 A CA 2.237 54.521 52.037 0.412 0.000 0.631 150 A CB -0.659 18.541 19.000 0.334 0.000 0.822 150 A HN 0.458 nan 8.150 nan 0.000 0.447 151 L N -0.972 120.382 121.223 0.218 0.000 2.217 151 L HA -0.056 4.283 4.340 -0.001 0.000 0.211 151 L C 2.391 179.385 176.870 0.207 0.000 1.107 151 L CA 1.451 56.390 54.840 0.164 0.000 0.783 151 L CB -0.702 41.311 42.059 -0.077 0.000 0.919 151 L HN 0.490 nan 8.230 nan 0.000 0.442 152 G N -0.084 108.818 108.800 0.171 0.000 2.408 152 G HA2 -0.169 3.790 3.960 -0.001 0.000 0.215 152 G HA3 -0.169 3.790 3.960 -0.001 0.000 0.215 152 G C 1.528 176.690 174.900 0.437 0.000 1.156 152 G CA 0.359 45.572 45.100 0.189 0.000 0.793 152 G HN 0.336 nan 8.290 nan 0.000 0.535 153 I N -0.418 120.419 120.570 0.445 0.000 2.353 153 I HA -0.014 4.156 4.170 -0.001 0.000 0.248 153 I C 2.336 178.771 176.117 0.529 0.000 1.119 153 I CA 0.655 62.273 61.300 0.530 0.000 1.417 153 I CB -0.167 38.017 38.000 0.306 0.000 1.078 153 I HN 0.184 nan 8.210 nan 0.000 0.421 154 F N 1.484 121.699 119.950 0.441 0.000 2.060 154 F HA -0.198 4.329 4.527 -0.001 0.000 0.295 154 F C 2.682 178.613 175.800 0.218 0.000 1.120 154 F CA 1.843 60.048 58.000 0.340 0.000 1.205 154 F CB -0.436 38.684 39.000 0.200 0.000 0.986 154 F HN -0.112 nan 8.300 nan 0.000 0.470 155 S N 0.677 116.459 115.700 0.138 0.000 2.383 155 S HA -0.177 4.293 4.470 -0.001 0.000 0.229 155 S C 2.253 176.870 174.600 0.028 0.000 1.030 155 S CA 1.062 59.255 58.200 -0.012 0.000 1.002 155 S CB -0.907 62.321 63.200 0.048 0.000 0.829 155 S HN 0.554 nan 8.310 nan 0.000 0.467 156 A N 1.237 124.132 122.820 0.126 0.000 1.930 156 A HA -0.074 4.246 4.320 -0.001 0.000 0.217 156 A C 2.323 179.938 177.584 0.052 0.000 1.175 156 A CA 1.853 53.944 52.037 0.089 0.000 0.627 156 A CB -1.160 17.897 19.000 0.095 0.000 0.815 156 A HN 0.462 nan 8.150 nan 0.000 0.443 157 T N 0.497 115.114 114.554 0.105 0.000 2.821 157 T HA -0.018 4.331 4.350 -0.001 0.000 0.267 157 T C 1.742 176.553 174.700 0.186 0.000 1.046 157 T CA 1.390 63.584 62.100 0.156 0.000 1.139 157 T CB -0.304 68.709 68.868 0.241 0.000 0.871 157 T HN 0.381 nan 8.240 nan 0.000 0.454 158 L N 0.394 121.675 121.223 0.097 0.000 2.179 158 L HA 0.149 4.488 4.340 -0.001 0.000 0.208 158 L C 2.960 179.895 176.870 0.108 0.000 1.096 158 L CA 1.017 55.922 54.840 0.108 0.000 0.779 158 L CB -0.941 41.062 42.059 -0.094 0.000 0.922 158 L HN 0.309 nan 8.230 nan 0.000 0.443 159 G N 0.109 108.934 108.800 0.041 0.000 2.414 159 G HA2 -0.195 3.765 3.960 -0.001 0.000 0.215 159 G HA3 -0.195 3.765 3.960 -0.001 0.000 0.215 159 G C 1.825 176.725 174.900 0.001 0.000 1.188 159 G CA 0.782 45.892 45.100 0.017 0.000 0.783 159 G HN 0.399 nan 8.290 nan 0.000 0.537 160 A N 0.230 123.053 122.820 0.005 0.000 1.892 160 A HA -0.139 4.181 4.320 -0.001 0.000 0.218 160 A C 2.220 179.774 177.584 -0.050 0.000 1.188 160 A CA 2.004 54.028 52.037 -0.021 0.000 0.631 160 A CB -0.880 18.116 19.000 -0.007 0.000 0.822 160 A HN 0.586 nan 8.150 nan 0.000 0.447 161 Y N 0.604 120.798 120.300 -0.176 0.000 2.070 161 Y HA -0.144 4.405 4.550 -0.001 0.000 0.280 161 Y C 2.645 178.372 175.900 -0.287 0.000 1.148 161 Y CA 1.748 59.634 58.100 -0.357 0.000 1.125 161 Y CB -0.768 37.273 38.460 -0.698 0.000 0.975 161 Y HN 0.304 nan 8.280 nan 0.000 0.492 162 A N 0.415 123.031 122.820 -0.340 0.000 1.917 162 A HA -0.208 4.111 4.320 -0.001 0.000 0.219 162 A C 2.146 179.567 177.584 -0.273 0.000 1.182 162 A CA 1.984 53.829 52.037 -0.320 0.000 0.633 162 A CB -1.212 17.751 19.000 -0.062 0.000 0.819 162 A HN 0.521 nan 8.150 nan 0.000 0.448 163 L N 0.587 121.698 121.223 -0.186 0.000 2.083 163 L HA -0.118 4.222 4.340 -0.001 0.000 0.209 163 L C 2.833 179.604 176.870 -0.164 0.000 1.083 163 L CA 2.438 57.197 54.840 -0.134 0.000 0.752 163 L CB -0.838 41.167 42.059 -0.089 0.000 0.899 163 L HN 0.607 nan 8.230 nan 0.000 0.433 164 S N -1.766 113.800 115.700 -0.224 0.000 2.562 164 S HA 0.027 4.496 4.470 -0.001 0.000 0.221 164 S C 0.886 175.326 174.600 -0.268 0.000 0.975 164 S CA -0.271 57.799 58.200 -0.215 0.000 0.918 164 S CB -0.622 62.440 63.200 -0.229 0.000 0.772 164 S HN 0.249 nan 8.310 nan 0.000 0.531 165 L N 2.127 123.146 121.223 -0.340 0.000 2.462 165 L HA 0.400 4.740 4.340 -0.001 0.000 0.272 165 L C 0.817 177.578 176.870 -0.181 0.000 1.166 165 L CA 0.081 54.728 54.840 -0.322 0.000 0.880 165 L CB 0.484 42.336 42.059 -0.345 0.000 1.142 165 L HN 0.385 nan 8.230 nan 0.000 0.473 166 G N 4.109 112.821 108.800 -0.146 0.000 4.519 166 G HA2 0.495 4.455 3.960 -0.001 0.000 0.336 166 G HA3 0.495 4.455 3.960 -0.001 0.000 0.336 166 G C -0.596 174.254 174.900 -0.083 0.000 1.491 166 G CA -0.174 44.871 45.100 -0.092 0.000 1.008 166 G HN 0.449 nan 8.290 nan 0.000 0.515 167 V N -1.369 118.488 119.914 -0.095 0.000 3.046 167 V HA 0.866 4.985 4.120 -0.001 0.000 0.316 167 V C -2.494 173.543 176.094 -0.097 0.000 1.104 167 V CA -2.738 59.508 62.300 -0.091 0.000 1.006 167 V CB 1.597 33.356 31.823 -0.106 0.000 1.058 167 V HN 0.180 nan 8.190 nan 0.000 0.440 168 P HA 0.288 nan 4.420 nan 0.000 0.267 168 P C 0.947 178.135 177.300 -0.186 0.000 1.200 168 P CA 0.522 63.553 63.100 -0.115 0.000 0.772 168 P CB 0.656 32.304 31.700 -0.088 0.000 0.855 169 A N 2.530 125.181 122.820 -0.281 0.000 1.971 169 A HA -0.246 4.073 4.320 -0.001 0.000 0.222 169 A C 1.980 179.331 177.584 -0.389 0.000 1.182 169 A CA 1.830 53.531 52.037 -0.560 0.000 0.649 169 A CB -1.382 17.278 19.000 -0.566 0.000 0.818 169 A HN 0.601 nan 8.150 nan 0.000 0.458 170 I N -0.903 119.537 120.570 -0.218 0.000 2.406 170 I HA -0.167 4.002 4.170 -0.001 0.000 0.249 170 I C 2.863 178.912 176.117 -0.113 0.000 1.122 170 I CA 0.861 62.077 61.300 -0.140 0.000 1.431 170 I CB -0.190 37.758 38.000 -0.087 0.000 1.087 170 I HN 0.343 nan 8.210 nan 0.000 0.424 171 A N -0.117 122.636 122.820 -0.112 0.000 1.969 171 A HA -0.144 4.176 4.320 -0.001 0.000 0.218 171 A C 2.461 179.988 177.584 -0.095 0.000 1.169 171 A CA 1.406 53.391 52.037 -0.087 0.000 0.635 171 A CB -0.866 18.082 19.000 -0.087 0.000 0.810 171 A HN 0.257 nan 8.150 nan 0.000 0.445 172 V N -0.060 119.775 119.914 -0.133 0.000 2.427 172 V HA -0.112 4.007 4.120 -0.001 0.000 0.248 172 V C 2.498 178.523 176.094 -0.116 0.000 1.051 172 V CA 2.198 64.428 62.300 -0.115 0.000 1.048 172 V CB -0.819 30.951 31.823 -0.089 0.000 0.666 172 V HN 0.559 nan 8.190 nan 0.000 0.456 173 G N -0.103 108.617 108.800 -0.133 0.000 2.433 173 G HA2 -0.248 3.711 3.960 -0.001 0.000 0.216 173 G HA3 -0.248 3.711 3.960 -0.001 0.000 0.216 173 G C 1.510 176.343 174.900 -0.112 0.000 1.186 173 G CA 1.315 46.330 45.100 -0.142 0.000 0.779 173 G HN 0.536 nan 8.290 nan 0.000 0.543 174 I N 1.552 122.089 120.570 -0.054 0.000 2.179 174 I HA -0.162 4.007 4.170 -0.001 0.000 0.242 174 I C 3.322 179.468 176.117 0.048 0.000 1.088 174 I CA 1.062 62.368 61.300 0.010 0.000 1.357 174 I CB -0.339 37.688 38.000 0.044 0.000 1.051 174 I HN 0.232 nan 8.210 nan 0.000 0.409 175 A N 1.163 124.016 122.820 0.055 0.000 1.883 175 A HA -0.180 4.140 4.320 -0.001 0.000 0.217 175 A C 2.479 180.100 177.584 0.062 0.000 1.186 175 A CA 2.100 54.217 52.037 0.132 0.000 0.624 175 A CB -1.629 17.436 19.000 0.110 0.000 0.822 175 A HN 0.480 nan 8.150 nan 0.000 0.444 176 G N -0.190 108.577 108.800 -0.054 0.000 2.469 176 G HA2 -0.255 3.705 3.960 -0.001 0.000 0.219 176 G HA3 -0.255 3.705 3.960 -0.001 0.000 0.219 176 G C 1.542 176.433 174.900 -0.015 0.000 1.150 176 G CA 1.289 46.300 45.100 -0.149 0.000 0.763 176 G HN 0.496 nan 8.290 nan 0.000 0.561 177 I N -0.462 120.093 120.570 -0.025 0.000 2.333 177 I HA -0.031 4.139 4.170 -0.001 0.000 0.246 177 I C 2.537 178.676 176.117 0.038 0.000 1.106 177 I CA 0.144 61.491 61.300 0.078 0.000 1.411 177 I CB -0.070 37.945 38.000 0.026 0.000 1.082 177 I HN 0.082 nan 8.210 nan 0.000 0.420 178 L N 0.455 121.670 121.223 -0.012 0.000 2.017 178 L HA -0.188 4.152 4.340 -0.001 0.000 0.208 178 L C 2.303 179.088 176.870 -0.142 0.000 1.073 178 L CA 1.956 56.716 54.840 -0.133 0.000 0.745 178 L CB -0.793 41.225 42.059 -0.067 0.000 0.894 178 L HN 0.171 nan 8.230 nan 0.000 0.432 179 L N -1.476 119.731 121.223 -0.027 0.000 2.093 179 L HA -0.125 4.214 4.340 -0.001 0.000 0.208 179 L C 2.579 179.427 176.870 -0.038 0.000 1.085 179 L CA 1.034 55.859 54.840 -0.024 0.000 0.755 179 L CB -0.869 41.226 42.059 0.061 0.000 0.904 179 L HN 0.245 nan 8.230 nan 0.000 0.435 180 A N 0.204 123.037 122.820 0.021 0.000 1.930 180 A HA -0.090 4.230 4.320 -0.001 0.000 0.217 180 A C 2.548 180.093 177.584 -0.066 0.000 1.175 180 A CA 1.583 53.600 52.037 -0.034 0.000 0.627 180 A CB -0.604 18.407 19.000 0.018 0.000 0.815 180 A HN 0.371 nan 8.150 nan 0.000 0.443 181 A N -0.618 122.178 122.820 -0.040 0.000 1.873 181 A HA 0.035 4.354 4.320 -0.001 0.000 0.215 181 A C 2.249 179.790 177.584 -0.072 0.000 1.186 181 A CA 1.711 53.719 52.037 -0.049 0.000 0.616 181 A CB -0.915 18.035 19.000 -0.083 0.000 0.823 181 A HN 0.333 nan 8.150 nan 0.000 0.442 182 V N -0.393 119.452 119.914 -0.115 0.000 2.261 182 V HA -0.227 3.892 4.120 -0.001 0.000 0.246 182 V C 2.620 178.762 176.094 0.080 0.000 1.047 182 V CA 2.087 64.353 62.300 -0.056 0.000 1.015 182 V CB -0.698 31.032 31.823 -0.155 0.000 0.642 182 V HN 0.369 nan 8.190 nan 0.000 0.446 183 V N 0.748 120.673 119.914 0.019 0.000 2.295 183 V HA -0.197 3.923 4.120 -0.001 0.000 0.246 183 V C 2.657 178.742 176.094 -0.015 0.000 1.049 183 V CA 2.224 64.547 62.300 0.039 0.000 1.024 183 V CB -1.522 30.245 31.823 -0.094 0.000 0.648 183 V HN 0.626 nan 8.190 nan 0.000 0.447 184 G N -0.244 108.505 108.800 -0.085 0.000 2.469 184 G HA2 -0.281 3.679 3.960 -0.001 0.000 0.219 184 G HA3 -0.281 3.679 3.960 -0.001 0.000 0.219 184 G C 1.794 176.769 174.900 0.126 0.000 1.150 184 G CA 1.223 46.298 45.100 -0.043 0.000 0.763 184 G HN 0.633 nan 8.290 nan 0.000 0.561 185 A N 0.616 123.478 122.820 0.069 0.000 1.958 185 A HA -0.032 4.288 4.320 -0.001 0.000 0.221 185 A C 2.337 179.949 177.584 0.045 0.000 1.178 185 A CA 1.582 53.646 52.037 0.045 0.000 0.642 185 A CB -0.403 18.591 19.000 -0.010 0.000 0.816 185 A HN 0.408 nan 8.150 nan 0.000 0.453 186 L N -1.195 120.051 121.223 0.039 0.000 2.554 186 L HA 0.089 4.428 4.340 -0.001 0.000 0.226 186 L C 1.850 178.767 176.870 0.077 0.000 1.137 186 L CA 0.213 55.068 54.840 0.025 0.000 0.863 186 L CB -0.197 41.844 42.059 -0.030 0.000 0.985 186 L HN 0.405 nan 8.230 nan 0.000 0.451 187 I N -1.978 118.665 120.570 0.121 0.000 3.523 187 I HA 0.179 4.349 4.170 -0.001 0.000 0.244 187 I C 0.175 176.444 176.117 0.253 0.000 1.110 187 I CA 0.260 61.693 61.300 0.222 0.000 1.517 187 I CB 0.540 38.677 38.000 0.229 0.000 1.505 187 I HN 0.017 nan 8.210 nan 0.000 0.460 188 D N 0.072 120.632 120.400 0.267 0.000 2.837 188 D HA 0.074 4.714 4.640 -0.001 0.000 0.220 188 D C -0.540 175.781 176.300 0.035 0.000 1.236 188 D CA -0.356 53.690 54.000 0.077 0.000 0.838 188 D CB 2.389 43.136 40.800 -0.088 0.000 1.647 188 D HN 0.134 nan 8.370 nan 0.000 0.486 189 D N 2.016 122.408 120.400 -0.013 0.000 2.309 189 D HA -0.163 4.477 4.640 -0.001 0.000 0.212 189 D C 1.880 178.147 176.300 -0.057 0.000 0.968 189 D CA 1.381 55.372 54.000 -0.015 0.000 0.882 189 D CB 0.234 41.021 40.800 -0.022 0.000 0.918 189 D HN 0.402 nan 8.370 nan 0.000 0.503 190 K N -0.177 120.119 120.400 -0.172 0.000 2.063 190 K HA -0.232 4.088 4.320 -0.001 0.000 0.208 190 K C 1.553 178.026 176.600 -0.211 0.000 1.048 190 K CA 1.355 57.481 56.287 -0.268 0.000 0.928 190 K CB -0.512 31.729 32.500 -0.432 0.000 0.713 190 K HN 0.143 nan 8.250 nan 0.000 0.442 191 F N 1.594 121.536 119.950 -0.013 0.000 2.134 191 F HA -0.071 4.455 4.527 -0.000 0.000 0.299 191 F C 2.764 178.553 175.800 -0.017 0.000 1.097 191 F CA 1.171 59.158 58.000 -0.021 0.000 1.264 191 F CB -0.944 38.040 39.000 -0.027 0.000 1.001 191 F HN 0.191 nan 8.300 nan 0.000 0.479 192 A N -0.149 122.758 122.820 0.145 0.000 1.933 192 A HA -0.173 4.147 4.320 -0.001 0.000 0.218 192 A C 2.013 179.627 177.584 0.049 0.000 1.175 192 A CA 2.003 54.085 52.037 0.076 0.000 0.628 192 A CB -0.734 18.289 19.000 0.039 0.000 0.814 192 A HN 0.283 nan 8.150 nan 0.000 0.444 193 D N 0.015 120.432 120.400 0.028 0.000 2.103 193 D HA -0.003 4.636 4.640 -0.001 0.000 0.199 193 D C 2.344 178.657 176.300 0.023 0.000 0.978 193 D CA 1.471 55.477 54.000 0.010 0.000 0.829 193 D CB -0.550 40.240 40.800 -0.016 0.000 0.981 193 D HN 0.379 nan 8.370 nan 0.000 0.464 194 A N 1.043 123.882 122.820 0.031 0.000 1.917 194 A HA -0.191 4.129 4.320 -0.001 0.000 0.219 194 A C 2.148 179.772 177.584 0.067 0.000 1.182 194 A CA 1.166 53.233 52.037 0.049 0.000 0.633 194 A CB -0.704 18.348 19.000 0.086 0.000 0.819 194 A HN 0.140 nan 8.150 nan 0.000 0.448 195 L N 0.238 121.511 121.223 0.083 0.000 1.976 195 L HA -0.158 4.181 4.340 -0.001 0.000 0.209 195 L C 2.269 179.178 176.870 0.066 0.000 1.071 195 L CA 1.886 56.779 54.840 0.088 0.000 0.746 195 L CB -1.418 40.696 42.059 0.092 0.000 0.890 195 L HN 0.377 nan 8.230 nan 0.000 0.432 196 N N -0.022 118.707 118.700 0.049 0.000 2.013 196 N HA -0.195 4.545 4.740 -0.001 0.000 0.195 196 N C 1.565 177.095 175.510 0.034 0.000 1.051 196 N CA 1.613 54.684 53.050 0.036 0.000 0.851 196 N CB -0.486 38.016 38.487 0.025 0.000 1.044 196 N HN 0.330 nan 8.380 nan 0.000 0.422 197 N N 1.248 119.966 118.700 0.029 0.000 2.043 197 N HA -0.151 4.589 4.740 -0.001 0.000 0.193 197 N C 1.350 176.878 175.510 0.031 0.000 1.037 197 N CA 1.319 54.384 53.050 0.025 0.000 0.851 197 N CB -0.372 38.125 38.487 0.016 0.000 1.027 197 N HN 0.596 nan 8.380 nan 0.000 0.422 198 E N -0.678 119.546 120.200 0.040 0.000 2.447 198 E HA 0.154 4.503 4.350 -0.001 0.000 0.195 198 E C 1.078 177.712 176.600 0.057 0.000 1.028 198 E CA 0.446 56.873 56.400 0.045 0.000 0.876 198 E CB 0.583 30.313 29.700 0.051 0.000 0.885 198 E HN 0.393 nan 8.360 nan 0.000 0.500 199 I N -0.166 120.443 120.570 0.065 0.000 4.770 199 I HA 0.102 4.271 4.170 -0.001 0.000 0.327 199 I C 1.894 178.043 176.117 0.053 0.000 1.271 199 I CA 0.190 61.533 61.300 0.072 0.000 1.320 199 I CB 0.228 38.300 38.000 0.120 0.000 1.319 199 I HN 0.005 nan 8.210 nan 0.000 0.462 200 I N 1.577 122.176 120.570 0.048 0.000 2.731 200 I HA 0.000 4.170 4.170 -0.001 0.000 0.260 200 I C 0.768 176.902 176.117 0.030 0.000 1.138 200 I CA 0.680 62.002 61.300 0.037 0.000 1.461 200 I CB 0.070 38.092 38.000 0.036 0.000 1.128 200 I HN 0.187 nan 8.210 nan 0.000 0.438 201 R N 0.000 120.517 120.500 0.029 0.000 2.786 201 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 201 R CA 0.000 56.114 56.100 0.023 0.000 0.921 201 R CB 0.000 30.312 30.300 0.020 0.000 0.687 201 R HN 0.000 nan 8.270 nan 0.000 0.535