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 3nzx_1_U DATA FIRST_RESID 6 DATA SEQUENCE AGYDRHITEF SKSGRLYQVE YAFKATNQNI NSLAVRGKDC TVVISQKKVP DATA SEQUENCE DKLLDPTTVS YIFCISRTIG MVVNGPIPDA RNAALRAKAE AAEFRYKYGY DATA SEQUENCE DMPCDVLAKR MANLSQIYTQ RAYMRPLGVI LTFVSVDELG PSIYKTDPAG DATA SEQUENCE YYVGYKATAT GPKQQEITTN LENHXXXXNX WEKVVEFAIT HMIDALGTEF DATA SEQUENCE SKNDLEVGVA TKDXKFFTLS AENIEERLVA IAEQD 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 6 A HA 0.000 nan 4.320 nan 0.000 0.244 6 A C 0.000 177.492 177.584 -0.153 0.000 1.274 6 A CA 0.000 51.984 52.037 -0.089 0.000 0.836 6 A CB 0.000 18.949 19.000 -0.085 0.000 0.831 7 G N -0.933 107.682 108.800 -0.308 0.000 2.653 7 G HA2 0.028 3.988 3.960 -0.000 0.000 0.212 7 G HA3 0.028 3.988 3.960 -0.000 0.000 0.212 7 G C 0.776 175.438 174.900 -0.396 0.000 1.138 7 G CA 1.423 46.326 45.100 -0.328 0.000 0.782 7 G HN 0.487 nan 8.290 nan 0.000 0.535 8 Y N 0.908 121.079 120.300 -0.215 0.000 2.490 8 Y HA 0.060 4.610 4.550 -0.000 0.000 0.281 8 Y C 1.936 177.760 175.900 -0.127 0.000 1.174 8 Y CA -0.453 57.461 58.100 -0.310 0.000 1.295 8 Y CB 0.163 38.535 38.460 -0.148 0.000 1.062 8 Y HN 0.368 nan 8.280 nan 0.000 0.522 9 D N -0.226 120.220 120.400 0.076 0.000 2.371 9 D HA -0.101 4.539 4.640 -0.000 0.000 0.234 9 D C 1.119 177.525 176.300 0.175 0.000 1.049 9 D CA 0.463 54.538 54.000 0.125 0.000 0.907 9 D CB -0.007 40.872 40.800 0.133 0.000 0.891 9 D HN 0.334 nan 8.370 nan 0.000 0.531 10 R N -0.936 119.645 120.500 0.135 0.000 2.476 10 R HA 0.190 4.530 4.340 -0.000 0.000 0.276 10 R C 1.157 177.694 176.300 0.394 0.000 0.941 10 R CA -0.124 56.109 56.100 0.221 0.000 1.088 10 R CB 0.227 30.595 30.300 0.113 0.000 1.216 10 R HN 0.421 nan 8.270 nan 0.000 0.533 11 H N 0.286 119.465 119.070 0.182 0.000 2.557 11 H HA 0.216 4.772 4.556 -0.000 0.000 0.281 11 H C 1.059 176.442 175.328 0.090 0.000 0.990 11 H CA 0.171 56.307 56.048 0.148 0.000 1.278 11 H CB 0.795 30.645 29.762 0.146 0.000 1.451 11 H HN 0.050 nan 8.280 nan 0.000 0.516 12 I N -0.857 119.835 120.570 0.203 0.000 3.170 12 I HA 0.406 4.576 4.170 -0.000 0.000 0.312 12 I C 0.792 176.945 176.117 0.060 0.000 1.085 12 I CA -1.029 60.334 61.300 0.106 0.000 0.999 12 I CB 2.060 40.107 38.000 0.079 0.000 1.233 12 I HN -0.079 nan 8.210 nan 0.000 0.467 13 T N -1.052 113.511 114.554 0.015 0.000 3.560 13 T HA 0.383 4.733 4.350 -0.000 0.000 0.350 13 T C 0.645 175.266 174.700 -0.131 0.000 1.264 13 T CA 0.795 62.864 62.100 -0.051 0.000 0.924 13 T CB 0.388 69.225 68.868 -0.053 0.000 1.997 13 T HN 0.949 nan 8.240 nan 0.000 0.553 14 E N -0.329 119.893 120.200 0.037 0.000 3.948 14 E HA -0.224 4.126 4.350 -0.000 0.000 0.200 14 E C -0.829 175.792 176.600 0.034 0.000 1.198 14 E CA 1.883 58.298 56.400 0.025 0.000 2.232 14 E CB -1.089 28.619 29.700 0.013 0.000 1.824 14 E HN 0.568 nan 8.360 nan 0.000 0.346 15 F N -1.398 118.568 119.950 0.027 0.000 2.641 15 F HA 0.240 4.767 4.527 -0.000 0.000 0.308 15 F C 0.857 176.674 175.800 0.028 0.000 1.105 15 F CA 0.074 58.078 58.000 0.008 0.000 0.964 15 F CB 1.646 40.647 39.000 0.002 0.000 1.294 15 F HN 0.196 nan 8.300 nan 0.000 0.442 16 S N 0.869 116.714 115.700 0.242 0.000 2.433 16 S HA 0.121 4.591 4.470 -0.000 0.000 0.216 16 S C 1.336 176.021 174.600 0.141 0.000 1.031 16 S CA 0.355 58.672 58.200 0.194 0.000 0.931 16 S CB -0.094 63.246 63.200 0.232 0.000 0.875 16 S HN 0.635 nan 8.310 nan 0.000 0.553 17 K N 2.131 122.502 120.400 -0.049 0.000 2.361 17 K HA 0.136 4.456 4.320 -0.000 0.000 0.196 17 K C 0.977 177.571 176.600 -0.010 0.000 1.039 17 K CA 0.640 56.914 56.287 -0.021 0.000 1.001 17 K CB -0.145 32.344 32.500 -0.018 0.000 0.795 17 K HN 0.608 nan 8.250 nan 0.000 0.495 18 S N 1.238 116.943 115.700 0.008 0.000 3.278 18 S HA -0.221 4.249 4.470 -0.000 0.000 0.229 18 S C 1.136 175.741 174.600 0.008 0.000 0.486 18 S CA 0.474 58.651 58.200 -0.038 0.000 1.342 18 S CB -2.275 60.824 63.200 -0.168 0.000 0.699 18 S HN 0.541 nan 8.310 nan 0.000 0.296 19 G N 0.396 109.184 108.800 -0.019 0.000 2.424 19 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.323 19 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.323 19 G C 0.330 175.296 174.900 0.111 0.000 0.949 19 G CA 1.162 46.225 45.100 -0.062 0.000 0.769 19 G HN 0.834 nan 8.290 nan 0.000 0.512 20 R N -1.409 119.114 120.500 0.039 0.000 2.674 20 R HA 0.715 5.055 4.340 -0.000 0.000 0.266 20 R C 0.078 176.288 176.300 -0.151 0.000 1.016 20 R CA -0.888 55.140 56.100 -0.121 0.000 1.062 20 R CB 1.079 31.128 30.300 -0.420 0.000 1.142 20 R HN 0.126 nan 8.270 nan 0.000 0.517 21 L N 3.043 124.125 121.223 -0.236 0.000 2.408 21 L HA 0.258 4.598 4.340 -0.000 0.000 0.257 21 L C 0.074 176.777 176.870 -0.280 0.000 1.053 21 L CA -0.416 54.299 54.840 -0.208 0.000 0.922 21 L CB 0.576 42.551 42.059 -0.140 0.000 1.261 21 L HN 0.711 nan 8.230 nan 0.000 0.458 22 Y N 0.226 120.409 120.300 -0.195 0.000 2.102 22 Y HA -0.313 4.237 4.550 -0.000 0.000 0.280 22 Y C 2.529 178.028 175.900 -0.669 0.000 1.178 22 Y CA 1.495 59.288 58.100 -0.513 0.000 1.146 22 Y CB -0.085 38.052 38.460 -0.538 0.000 0.968 22 Y HN 0.550 nan 8.280 nan 0.000 0.504 23 Q N -0.265 119.430 119.800 -0.175 0.000 2.152 23 Q HA -0.160 4.180 4.340 -0.000 0.000 0.206 23 Q C 2.518 178.528 176.000 0.015 0.000 0.985 23 Q CA 1.597 57.374 55.803 -0.044 0.000 0.863 23 Q CB -0.827 27.936 28.738 0.041 0.000 0.904 23 Q HN 0.422 nan 8.270 nan 0.000 0.422 24 V N 1.078 120.999 119.914 0.012 0.000 2.515 24 V HA -0.202 3.918 4.120 -0.000 0.000 0.250 24 V C 2.069 178.326 176.094 0.272 0.000 1.058 24 V CA 1.572 63.946 62.300 0.124 0.000 1.064 24 V CB -0.427 31.469 31.823 0.122 0.000 0.675 24 V HN 0.373 nan 8.190 nan 0.000 0.461 25 E N -0.554 119.715 120.200 0.116 0.000 2.072 25 E HA -0.185 4.165 4.350 -0.000 0.000 0.191 25 E C 2.206 179.031 176.600 0.374 0.000 0.985 25 E CA 1.388 57.898 56.400 0.183 0.000 0.801 25 E CB -0.196 29.513 29.700 0.015 0.000 0.750 25 E HN 0.633 nan 8.360 nan 0.000 0.452 26 Y N 0.494 120.926 120.300 0.219 0.000 2.352 26 Y HA -0.015 4.535 4.550 -0.000 0.000 0.292 26 Y C 2.309 178.296 175.900 0.146 0.000 1.136 26 Y CA 0.377 58.578 58.100 0.169 0.000 1.227 26 Y CB -1.027 37.518 38.460 0.141 0.000 0.991 26 Y HN 0.031 nan 8.280 nan 0.000 0.545 27 A N -0.479 122.510 122.820 0.283 0.000 1.930 27 A HA -0.148 4.172 4.320 -0.000 0.000 0.217 27 A C 2.030 179.674 177.584 0.100 0.000 1.175 27 A CA 1.091 53.210 52.037 0.136 0.000 0.627 27 A CB -1.226 17.806 19.000 0.053 0.000 0.815 27 A HN 0.337 nan 8.150 nan 0.000 0.443 28 F N -0.046 119.966 119.950 0.104 0.000 2.171 28 F HA -0.122 4.405 4.527 -0.000 0.000 0.300 28 F C 2.287 178.135 175.800 0.081 0.000 1.090 28 F CA 1.841 59.890 58.000 0.081 0.000 1.293 28 F CB -0.041 39.002 39.000 0.072 0.000 1.013 28 F HN 0.049 nan 8.300 nan 0.000 0.486 29 K N 0.509 121.090 120.400 0.301 0.000 2.063 29 K HA -0.122 4.198 4.320 -0.000 0.000 0.208 29 K C 2.171 178.842 176.600 0.119 0.000 1.048 29 K CA 1.300 57.701 56.287 0.190 0.000 0.928 29 K CB -0.882 31.719 32.500 0.168 0.000 0.713 29 K HN 0.165 nan 8.250 nan 0.000 0.442 30 A N 0.116 122.999 122.820 0.105 0.000 1.978 30 A HA -0.192 4.128 4.320 -0.000 0.000 0.220 30 A C 2.096 179.704 177.584 0.041 0.000 1.170 30 A CA 2.448 54.521 52.037 0.060 0.000 0.636 30 A CB -1.381 17.649 19.000 0.050 0.000 0.810 30 A HN 0.563 nan 8.150 nan 0.000 0.448 31 T N -2.428 112.148 114.554 0.037 0.000 2.996 31 T HA -0.116 4.234 4.350 -0.000 0.000 0.271 31 T C 1.220 175.930 174.700 0.017 0.000 1.126 31 T CA 1.615 63.724 62.100 0.015 0.000 1.103 31 T CB -0.446 68.422 68.868 0.000 0.000 0.870 31 T HN 0.407 nan 8.240 nan 0.000 0.528 32 N N 0.616 119.335 118.700 0.032 0.000 2.254 32 N HA 0.084 4.824 4.740 -0.000 0.000 0.190 32 N C 1.135 176.645 175.510 0.001 0.000 1.107 32 N CA 0.027 53.086 53.050 0.015 0.000 0.869 32 N CB -0.115 38.392 38.487 0.033 0.000 0.983 32 N HN 0.586 nan 8.380 nan 0.000 0.487 33 Q N 1.090 120.896 119.800 0.009 0.000 2.437 33 Q HA -0.054 4.286 4.340 -0.000 0.000 0.177 33 Q C -0.335 175.661 176.000 -0.006 0.000 0.839 33 Q CA 0.713 56.520 55.803 0.008 0.000 1.094 33 Q CB -0.867 27.883 28.738 0.020 0.000 1.116 33 Q HN 0.298 nan 8.270 nan 0.000 0.542 34 N N -0.454 118.210 118.700 -0.061 0.000 3.262 34 N HA 0.050 4.790 4.740 -0.000 0.000 0.168 34 N C -1.471 173.999 175.510 -0.066 0.000 1.135 34 N CA -0.265 52.758 53.050 -0.045 0.000 2.492 34 N CB 0.407 38.880 38.487 -0.023 0.000 1.319 34 N HN 0.029 nan 8.380 nan 0.000 0.744 35 I N 1.183 121.684 120.570 -0.114 0.000 2.493 35 I HA 0.437 4.607 4.170 -0.000 0.000 0.298 35 I C -0.237 175.822 176.117 -0.097 0.000 0.998 35 I CA -0.518 60.701 61.300 -0.135 0.000 1.137 35 I CB 1.568 39.403 38.000 -0.276 0.000 1.310 35 I HN 0.135 nan 8.210 nan 0.000 0.445 36 N N 3.557 122.218 118.700 -0.065 0.000 2.314 36 N HA 0.578 5.318 4.740 -0.000 0.000 0.304 36 N C -0.754 174.721 175.510 -0.058 0.000 1.073 36 N CA -0.285 52.740 53.050 -0.043 0.000 0.822 36 N CB 2.550 41.036 38.487 -0.001 0.000 1.280 36 N HN 0.677 nan 8.380 nan 0.000 0.489 37 S N 0.312 115.981 115.700 -0.051 0.000 2.588 37 S HA 0.835 5.305 4.470 -0.000 0.000 0.275 37 S C -0.973 173.602 174.600 -0.042 0.000 1.130 37 S CA -0.793 57.375 58.200 -0.052 0.000 0.855 37 S CB 1.837 65.005 63.200 -0.054 0.000 1.116 37 S HN 0.469 nan 8.310 nan 0.000 0.472 38 L N -1.846 119.356 121.223 -0.034 0.000 2.540 38 L HA 1.085 5.425 4.340 -0.000 0.000 0.256 38 L C -0.981 175.879 176.870 -0.016 0.000 1.001 38 L CA -0.977 53.846 54.840 -0.027 0.000 0.843 38 L CB 1.293 43.354 42.059 0.002 0.000 1.436 38 L HN 1.241 nan 8.230 nan 0.000 0.410 39 A N 1.092 123.899 122.820 -0.020 0.000 2.486 39 A HA 0.944 5.264 4.320 -0.000 0.000 0.300 39 A C -0.935 176.652 177.584 0.006 0.000 1.048 39 A CA -0.117 51.919 52.037 -0.002 0.000 0.696 39 A CB 1.876 20.869 19.000 -0.013 0.000 1.278 39 A HN 1.964 nan 8.150 nan 0.000 0.405 40 V N -0.769 119.155 119.914 0.016 0.000 3.007 40 V HA 0.777 4.897 4.120 -0.000 0.000 0.311 40 V C -0.603 175.479 176.094 -0.020 0.000 1.120 40 V CA -1.199 61.094 62.300 -0.012 0.000 0.980 40 V CB 1.831 33.634 31.823 -0.034 0.000 1.033 40 V HN 0.914 nan 8.190 nan 0.000 0.429 41 R N 1.429 121.903 120.500 -0.043 0.000 2.407 41 R HA 0.712 5.052 4.340 -0.000 0.000 0.303 41 R C 0.469 176.736 176.300 -0.054 0.000 0.981 41 R CA -0.029 56.057 56.100 -0.024 0.000 0.905 41 R CB 1.995 32.292 30.300 -0.006 0.000 1.099 41 R HN 1.116 nan 8.270 nan 0.000 0.459 42 G N 0.805 109.597 108.800 -0.014 0.000 2.543 42 G HA2 0.054 4.014 3.960 -0.000 0.000 0.267 42 G HA3 0.054 4.014 3.960 -0.000 0.000 0.267 42 G C 0.320 175.222 174.900 0.003 0.000 1.406 42 G CA -0.404 44.688 45.100 -0.012 0.000 1.048 42 G HN 0.534 nan 8.290 nan 0.000 0.548 43 K N -0.852 119.559 120.400 0.019 0.000 2.103 43 K HA -0.043 4.277 4.320 -0.000 0.000 0.204 43 K C 0.335 176.960 176.600 0.041 0.000 1.052 43 K CA 1.693 57.995 56.287 0.025 0.000 0.945 43 K CB 0.161 32.678 32.500 0.028 0.000 0.722 43 K HN 0.556 nan 8.250 nan 0.000 0.443 44 D N -0.726 119.711 120.400 0.061 0.000 2.914 44 D HA 0.090 4.730 4.640 -0.000 0.000 0.349 44 D C -0.596 175.757 176.300 0.089 0.000 1.540 44 D CA -0.665 53.379 54.000 0.072 0.000 0.778 44 D CB -0.813 40.033 40.800 0.076 0.000 1.213 44 D HN 0.216 nan 8.370 nan 0.000 0.451 45 C N -1.843 117.506 119.300 0.081 0.000 3.321 45 C HA 0.931 5.391 4.460 -0.000 0.000 0.329 45 C C -0.996 174.028 174.990 0.057 0.000 1.394 45 C CA -0.500 58.566 59.018 0.079 0.000 1.291 45 C CB 1.559 29.378 27.740 0.133 0.000 1.606 45 C HN 0.163 nan 8.230 nan 0.000 0.463 46 T N 1.451 116.028 114.554 0.038 0.000 2.928 46 T HA 0.663 5.013 4.350 -0.000 0.000 0.296 46 T C -0.794 173.919 174.700 0.022 0.000 1.000 46 T CA -0.336 61.790 62.100 0.043 0.000 0.989 46 T CB 1.566 70.477 68.868 0.072 0.000 1.005 46 T HN 0.871 nan 8.240 nan 0.000 0.442 47 V N 3.451 123.383 119.914 0.030 0.000 2.628 47 V HA 0.796 4.916 4.120 -0.000 0.000 0.306 47 V C -0.239 175.876 176.094 0.035 0.000 1.045 47 V CA -0.889 61.423 62.300 0.020 0.000 0.905 47 V CB 1.897 33.756 31.823 0.060 0.000 0.997 47 V HN 0.811 nan 8.190 nan 0.000 0.436 48 V N 2.779 122.711 119.914 0.029 0.000 2.588 48 V HA 0.692 4.812 4.120 -0.000 0.000 0.304 48 V C -0.888 175.209 176.094 0.005 0.000 1.042 48 V CA -0.602 61.716 62.300 0.030 0.000 0.877 48 V CB 1.827 33.687 31.823 0.060 0.000 0.996 48 V HN 0.579 nan 8.190 nan 0.000 0.425 49 I N 3.517 124.082 120.570 -0.009 0.000 2.493 49 I HA 0.781 4.951 4.170 -0.000 0.000 0.298 49 I C 0.128 176.205 176.117 -0.066 0.000 0.998 49 I CA -0.065 61.208 61.300 -0.045 0.000 1.137 49 I CB 1.750 39.721 38.000 -0.048 0.000 1.310 49 I HN 0.966 nan 8.210 nan 0.000 0.445 50 S N 5.092 120.733 115.700 -0.098 0.000 2.566 50 S HA 0.374 4.844 4.470 -0.000 0.000 0.273 50 S C -0.933 173.582 174.600 -0.143 0.000 1.157 50 S CA -0.643 57.498 58.200 -0.099 0.000 0.938 50 S CB 1.297 64.466 63.200 -0.051 0.000 1.087 50 S HN 0.573 nan 8.310 nan 0.000 0.474 51 Q N 2.514 122.224 119.800 -0.150 0.000 2.330 51 Q HA 0.192 4.532 4.340 -0.000 0.000 0.279 51 Q C -0.426 175.519 176.000 -0.090 0.000 1.024 51 Q CA 0.396 56.110 55.803 -0.147 0.000 0.900 51 Q CB 0.628 29.325 28.738 -0.070 0.000 1.221 51 Q HN 0.445 nan 8.270 nan 0.000 0.396 52 K N 2.859 123.223 120.400 -0.061 0.000 2.394 52 K HA 0.287 4.607 4.320 -0.000 0.000 0.260 52 K C -1.234 175.375 176.600 0.016 0.000 0.967 52 K CA -0.463 55.819 56.287 -0.008 0.000 0.855 52 K CB 0.743 33.239 32.500 -0.006 0.000 1.101 52 K HN 0.343 nan 8.250 nan 0.000 0.433 53 K N 3.522 123.938 120.400 0.027 0.000 2.483 53 K HA 0.300 4.620 4.320 -0.000 0.000 0.256 53 K C -1.212 175.415 176.600 0.045 0.000 0.961 53 K CA -0.833 55.474 56.287 0.034 0.000 0.873 53 K CB 2.141 34.654 32.500 0.021 0.000 1.107 53 K HN 0.238 nan 8.250 nan 0.000 0.432 54 V N 5.096 125.035 119.914 0.041 0.000 2.275 54 V HA 0.143 4.263 4.120 -0.000 0.000 0.272 54 V C -0.953 175.160 176.094 0.031 0.000 1.028 54 V CA -1.091 61.232 62.300 0.038 0.000 0.810 54 V CB 0.671 32.513 31.823 0.032 0.000 1.043 54 V HN 0.774 nan 8.190 nan 0.000 0.453 55 P HA -0.013 nan 4.420 nan 0.000 0.213 55 P C 0.382 177.694 177.300 0.020 0.000 1.169 55 P CA 0.483 63.597 63.100 0.024 0.000 0.885 55 P CB 0.333 32.047 31.700 0.023 0.000 0.779 56 D N 0.629 121.041 120.400 0.020 0.000 2.458 56 D HA -0.016 4.624 4.640 -0.000 0.000 0.243 56 D C 0.973 177.281 176.300 0.014 0.000 1.146 56 D CA 0.236 54.245 54.000 0.015 0.000 0.877 56 D CB 0.994 41.803 40.800 0.015 0.000 1.176 56 D HN 0.059 nan 8.370 nan 0.000 0.461 57 K N 2.955 123.362 120.400 0.011 0.000 2.432 57 K HA 0.043 4.363 4.320 -0.000 0.000 0.196 57 K C 1.513 178.118 176.600 0.008 0.000 1.038 57 K CA 0.338 56.630 56.287 0.010 0.000 0.986 57 K CB 0.380 32.885 32.500 0.008 0.000 0.782 57 K HN 0.447 nan 8.250 nan 0.000 0.485 58 L N 1.102 122.330 121.223 0.008 0.000 2.558 58 L HA 0.106 4.446 4.340 -0.000 0.000 0.225 58 L C 0.669 177.542 176.870 0.006 0.000 1.128 58 L CA 0.008 54.851 54.840 0.006 0.000 0.868 58 L CB -0.127 41.935 42.059 0.006 0.000 1.006 58 L HN 0.082 nan 8.230 nan 0.000 0.454 59 L N 0.227 121.454 121.223 0.008 0.000 2.395 59 L HA 0.145 4.485 4.340 -0.000 0.000 0.269 59 L C 0.207 177.080 176.870 0.004 0.000 1.133 59 L CA -0.313 54.531 54.840 0.007 0.000 0.812 59 L CB 0.709 42.775 42.059 0.011 0.000 1.125 59 L HN -0.081 nan 8.230 nan 0.000 0.452 60 D N 3.538 123.938 120.400 0.000 0.000 2.441 60 D HA 0.178 4.818 4.640 -0.000 0.000 0.221 60 D C -1.738 174.560 176.300 -0.003 0.000 1.156 60 D CA -2.123 51.876 54.000 -0.002 0.000 0.896 60 D CB 1.444 42.241 40.800 -0.005 0.000 1.028 60 D HN 0.148 nan 8.370 nan 0.000 0.509 61 P HA -0.180 nan 4.420 nan 0.000 0.218 61 P C 1.240 178.536 177.300 -0.007 0.000 1.146 61 P CA 1.553 64.654 63.100 0.002 0.000 0.820 61 P CB 0.074 31.778 31.700 0.007 0.000 0.778 62 T N -4.951 109.597 114.554 -0.011 0.000 2.995 62 T HA -0.095 4.255 4.350 -0.000 0.000 0.269 62 T C 1.536 176.216 174.700 -0.033 0.000 1.091 62 T CA 1.616 63.705 62.100 -0.018 0.000 1.128 62 T CB -1.369 67.491 68.868 -0.013 0.000 0.891 62 T HN 0.220 nan 8.240 nan 0.000 0.492 63 T N -0.717 113.817 114.554 -0.034 0.000 3.086 63 T HA 0.348 4.698 4.350 -0.000 0.000 0.250 63 T C 0.361 175.016 174.700 -0.075 0.000 1.074 63 T CA -0.448 61.622 62.100 -0.051 0.000 0.988 63 T CB -0.231 68.615 68.868 -0.037 0.000 0.988 63 T HN 0.191 nan 8.240 nan 0.000 0.530 64 V N 2.313 122.193 119.914 -0.058 0.000 2.288 64 V HA 0.642 4.762 4.120 -0.000 0.000 0.266 64 V C -0.064 175.990 176.094 -0.067 0.000 1.048 64 V CA -0.408 61.859 62.300 -0.055 0.000 0.842 64 V CB 0.307 32.138 31.823 0.013 0.000 1.064 64 V HN 0.511 nan 8.190 nan 0.000 0.472 65 S N 3.480 119.064 115.700 -0.194 0.000 2.541 65 S HA 0.669 5.139 4.470 -0.000 0.000 0.271 65 S C -0.786 173.551 174.600 -0.439 0.000 1.133 65 S CA -0.360 57.713 58.200 -0.211 0.000 0.876 65 S CB 1.511 64.552 63.200 -0.265 0.000 1.105 65 S HN 0.501 nan 8.310 nan 0.000 0.470 66 Y N 1.997 122.145 120.300 -0.252 0.000 2.641 66 Y HA 0.510 5.060 4.550 -0.000 0.000 0.248 66 Y C -0.378 175.395 175.900 -0.211 0.000 1.170 66 Y CA -0.258 57.736 58.100 -0.177 0.000 1.201 66 Y CB 0.551 39.000 38.460 -0.018 0.000 1.232 66 Y HN 0.424 nan 8.280 nan 0.000 0.537 67 I N 0.179 120.574 120.570 -0.292 0.000 2.412 67 I HA 0.347 4.517 4.170 -0.000 0.000 0.296 67 I C -0.767 175.116 176.117 -0.390 0.000 0.987 67 I CA -0.934 60.289 61.300 -0.128 0.000 1.180 67 I CB 0.810 38.815 38.000 0.009 0.000 1.340 67 I HN -0.158 nan 8.210 nan 0.000 0.455 68 F N 3.468 123.431 119.950 0.020 0.000 2.576 68 F HA 0.449 4.976 4.527 -0.000 0.000 0.313 68 F C -0.391 175.403 175.800 -0.009 0.000 1.078 68 F CA -0.696 57.310 58.000 0.010 0.000 0.921 68 F CB 1.610 40.589 39.000 -0.034 0.000 1.232 68 F HN 0.204 nan 8.300 nan 0.000 0.459 69 C N 4.463 123.911 119.300 0.248 0.000 2.168 69 C HA 0.299 4.759 4.460 -0.000 0.000 0.333 69 C C 1.828 176.878 174.990 0.099 0.000 1.106 69 C CA -0.582 58.541 59.018 0.174 0.000 1.574 69 C CB -1.163 26.737 27.740 0.266 0.000 2.055 69 C HN 0.645 nan 8.230 nan 0.000 0.473 70 I N 2.330 122.903 120.570 0.005 0.000 2.286 70 I HA -0.024 4.146 4.170 -0.000 0.000 0.245 70 I C 1.507 177.631 176.117 0.012 0.000 1.104 70 I CA 1.416 62.726 61.300 0.017 0.000 1.397 70 I CB -0.851 37.159 38.000 0.017 0.000 1.072 70 I HN 0.751 nan 8.210 nan 0.000 0.417 71 S N -0.918 114.786 115.700 0.008 0.000 2.656 71 S HA 0.403 4.873 4.470 -0.000 0.000 0.273 71 S C 0.579 175.218 174.600 0.065 0.000 1.168 71 S CA -0.729 57.486 58.200 0.026 0.000 0.817 71 S CB 2.136 65.331 63.200 -0.008 0.000 1.146 71 S HN 0.010 nan 8.310 nan 0.000 0.475 72 R N 0.764 121.308 120.500 0.073 0.000 2.139 72 R HA -0.076 4.264 4.340 -0.000 0.000 0.243 72 R C 1.800 178.177 176.300 0.128 0.000 1.145 72 R CA 2.949 59.110 56.100 0.102 0.000 0.976 72 R CB -1.161 29.188 30.300 0.081 0.000 0.866 72 R HN 0.901 nan 8.270 nan 0.000 0.449 73 T N -3.500 111.108 114.554 0.089 0.000 2.985 73 T HA 0.369 4.719 4.350 -0.000 0.000 0.254 73 T C 0.734 175.466 174.700 0.054 0.000 1.021 73 T CA -0.314 61.843 62.100 0.095 0.000 0.957 73 T CB 0.210 69.115 68.868 0.062 0.000 1.047 73 T HN 0.041 nan 8.240 nan 0.000 0.511 74 I N 1.901 122.455 120.570 -0.027 0.000 2.404 74 I HA 0.639 4.809 4.170 -0.000 0.000 0.293 74 I C 0.298 176.157 176.117 -0.430 0.000 0.992 74 I CA -1.182 60.032 61.300 -0.143 0.000 1.149 74 I CB 1.861 39.800 38.000 -0.101 0.000 1.315 74 I HN 0.235 nan 8.210 nan 0.000 0.446 75 G N 6.319 114.607 108.800 -0.853 0.000 2.448 75 G HA2 0.733 4.693 3.960 -0.000 0.000 0.324 75 G HA3 0.733 4.693 3.960 -0.000 0.000 0.324 75 G C -1.125 173.430 174.900 -0.575 0.000 1.203 75 G CA -0.601 43.525 45.100 -1.625 0.000 0.954 75 G HN 0.559 nan 8.290 nan 0.000 0.480 76 M N 2.725 122.121 119.600 -0.340 0.000 2.267 76 M HA 0.582 5.062 4.480 -0.000 0.000 0.289 76 M C -1.833 174.439 176.300 -0.048 0.000 1.043 76 M CA -0.877 54.283 55.300 -0.235 0.000 0.928 76 M CB 2.239 34.661 32.600 -0.296 0.000 1.613 76 M HN 0.477 nan 8.290 nan 0.000 0.450 77 V N 6.038 125.899 119.914 -0.088 0.000 2.459 77 V HA 0.711 4.831 4.120 -0.000 0.000 0.295 77 V C -1.193 174.902 176.094 0.002 0.000 1.029 77 V CA -0.342 61.980 62.300 0.037 0.000 0.874 77 V CB 2.012 33.844 31.823 0.016 0.000 0.985 77 V HN 0.758 nan 8.190 nan 0.000 0.438 78 V N 5.742 125.745 119.914 0.150 0.000 2.630 78 V HA 0.518 4.638 4.120 -0.000 0.000 0.305 78 V C -0.250 175.909 176.094 0.109 0.000 1.046 78 V CA -0.720 61.648 62.300 0.114 0.000 0.934 78 V CB 2.001 33.955 31.823 0.219 0.000 1.003 78 V HN 0.968 nan 8.190 nan 0.000 0.451 79 N N 2.440 121.156 118.700 0.026 0.000 2.564 79 N HA 0.725 5.465 4.740 -0.000 0.000 0.248 79 N C -0.056 175.454 175.510 -0.001 0.000 0.986 79 N CA 0.248 53.284 53.050 -0.023 0.000 0.921 79 N CB 1.595 40.058 38.487 -0.039 0.000 1.136 79 N HN 1.126 nan 8.380 nan 0.000 0.509 80 G N 1.763 110.577 108.800 0.022 0.000 2.341 80 G HA2 0.098 4.058 3.960 -0.000 0.000 0.293 80 G HA3 0.098 4.058 3.960 -0.000 0.000 0.293 80 G C -3.196 171.794 174.900 0.151 0.000 1.298 80 G CA -0.931 44.201 45.100 0.052 0.000 0.868 80 G HN 0.144 nan 8.290 nan 0.000 0.540 81 P HA 0.172 nan 4.420 nan 0.000 0.265 81 P C 1.045 178.460 177.300 0.191 0.000 1.187 81 P CA -0.289 62.900 63.100 0.149 0.000 0.766 81 P CB 0.733 32.477 31.700 0.073 0.000 0.820 82 I N 7.074 127.761 120.570 0.195 0.000 2.286 82 I HA -0.116 4.054 4.170 -0.000 0.000 0.248 82 I C -0.864 175.269 176.117 0.026 0.000 1.115 82 I CA 1.492 62.826 61.300 0.057 0.000 1.392 82 I CB -1.270 36.673 38.000 -0.096 0.000 1.065 82 I HN 0.427 nan 8.210 nan 0.000 0.418 83 P HA -0.154 nan 4.420 nan 0.000 0.216 83 P C 0.998 178.285 177.300 -0.021 0.000 1.153 83 P CA 1.698 64.795 63.100 -0.004 0.000 0.848 83 P CB -0.116 31.580 31.700 -0.005 0.000 0.787 84 D N -0.108 120.285 120.400 -0.012 0.000 2.178 84 D HA -0.044 4.596 4.640 -0.000 0.000 0.202 84 D C 2.177 178.448 176.300 -0.048 0.000 0.974 84 D CA 1.335 55.315 54.000 -0.034 0.000 0.841 84 D CB -0.757 40.030 40.800 -0.023 0.000 0.953 84 D HN 0.103 nan 8.370 nan 0.000 0.478 85 A N 0.576 123.387 122.820 -0.015 0.000 1.933 85 A HA -0.152 4.168 4.320 -0.000 0.000 0.218 85 A C 2.152 179.596 177.584 -0.232 0.000 1.175 85 A CA 1.153 53.161 52.037 -0.048 0.000 0.628 85 A CB -0.316 18.763 19.000 0.131 0.000 0.814 85 A HN 0.100 nan 8.150 nan 0.000 0.444 86 R N -0.767 119.654 120.500 -0.132 0.000 2.119 86 R HA -0.075 4.265 4.340 -0.000 0.000 0.222 86 R C 2.147 178.341 176.300 -0.177 0.000 1.088 86 R CA 1.256 57.253 56.100 -0.171 0.000 0.984 86 R CB -0.368 29.921 30.300 -0.019 0.000 0.884 86 R HN 0.820 nan 8.270 nan 0.000 0.447 87 N N 0.623 119.248 118.700 -0.125 0.000 2.106 87 N HA -0.161 4.579 4.740 -0.000 0.000 0.188 87 N C 1.772 177.212 175.510 -0.117 0.000 1.029 87 N CA 1.228 54.217 53.050 -0.102 0.000 0.848 87 N CB -0.024 38.411 38.487 -0.087 0.000 1.007 87 N HN 0.167 nan 8.380 nan 0.000 0.423 88 A N 0.457 123.193 122.820 -0.140 0.000 1.933 88 A HA 0.047 4.367 4.320 -0.000 0.000 0.218 88 A C 2.347 179.822 177.584 -0.182 0.000 1.175 88 A CA 1.608 53.573 52.037 -0.120 0.000 0.628 88 A CB -1.071 17.860 19.000 -0.114 0.000 0.814 88 A HN 0.529 nan 8.150 nan 0.000 0.444 89 A N -0.425 122.169 122.820 -0.376 0.000 1.873 89 A HA 0.005 4.325 4.320 -0.000 0.000 0.215 89 A C 2.119 179.573 177.584 -0.217 0.000 1.186 89 A CA 1.678 53.430 52.037 -0.475 0.000 0.616 89 A CB -0.672 17.667 19.000 -1.102 0.000 0.823 89 A HN 0.665 nan 8.150 nan 0.000 0.442 90 L N -0.267 120.857 121.223 -0.165 0.000 2.012 90 L HA -0.139 4.201 4.340 -0.000 0.000 0.210 90 L C 2.389 179.225 176.870 -0.058 0.000 1.073 90 L CA 2.509 57.301 54.840 -0.081 0.000 0.748 90 L CB -0.725 41.297 42.059 -0.062 0.000 0.891 90 L HN 0.386 nan 8.230 nan 0.000 0.431 91 R N 0.266 120.732 120.500 -0.057 0.000 2.083 91 R HA -0.093 4.247 4.340 -0.000 0.000 0.237 91 R C 2.162 178.443 176.300 -0.031 0.000 1.137 91 R CA 1.916 57.998 56.100 -0.031 0.000 0.951 91 R CB -1.153 29.139 30.300 -0.013 0.000 0.851 91 R HN 0.495 nan 8.270 nan 0.000 0.434 92 A N 0.581 123.381 122.820 -0.032 0.000 1.933 92 A HA -0.168 4.152 4.320 -0.000 0.000 0.218 92 A C 2.046 179.606 177.584 -0.041 0.000 1.175 92 A CA 1.805 53.824 52.037 -0.030 0.000 0.628 92 A CB -0.424 18.612 19.000 0.060 0.000 0.814 92 A HN 0.413 nan 8.150 nan 0.000 0.444 93 K N -0.345 120.037 120.400 -0.030 0.000 2.057 93 K HA -0.044 4.276 4.320 -0.000 0.000 0.207 93 K C 2.377 178.967 176.600 -0.016 0.000 1.049 93 K CA 1.088 57.365 56.287 -0.018 0.000 0.931 93 K CB -0.337 32.159 32.500 -0.007 0.000 0.714 93 K HN 0.439 nan 8.250 nan 0.000 0.440 94 A N 1.896 124.705 122.820 -0.018 0.000 1.845 94 A HA -0.206 4.114 4.320 -0.000 0.000 0.215 94 A C 1.986 179.569 177.584 -0.002 0.000 1.195 94 A CA 1.528 53.558 52.037 -0.013 0.000 0.616 94 A CB -0.431 18.560 19.000 -0.015 0.000 0.832 94 A HN 0.180 nan 8.150 nan 0.000 0.443 95 E N -0.087 120.107 120.200 -0.011 0.000 2.130 95 E HA -0.217 4.133 4.350 -0.000 0.000 0.196 95 E C 2.253 178.865 176.600 0.021 0.000 0.998 95 E CA 1.393 57.793 56.400 0.001 0.000 0.806 95 E CB -0.556 29.117 29.700 -0.044 0.000 0.738 95 E HN 0.605 nan 8.360 nan 0.000 0.459 96 A N 1.061 123.867 122.820 -0.024 0.000 1.929 96 A HA 0.060 4.380 4.320 -0.000 0.000 0.216 96 A C 2.384 179.999 177.584 0.051 0.000 1.176 96 A CA 1.605 53.623 52.037 -0.032 0.000 0.628 96 A CB -0.349 18.602 19.000 -0.082 0.000 0.816 96 A HN 0.261 nan 8.150 nan 0.000 0.444 97 A N -0.165 122.681 122.820 0.042 0.000 1.873 97 A HA -0.146 4.174 4.320 -0.000 0.000 0.215 97 A C 2.041 179.680 177.584 0.092 0.000 1.186 97 A CA 1.683 53.752 52.037 0.054 0.000 0.616 97 A CB -0.528 18.483 19.000 0.018 0.000 0.823 97 A HN 0.645 nan 8.150 nan 0.000 0.442 98 E N -1.209 119.041 120.200 0.084 0.000 2.077 98 E HA -0.219 4.131 4.350 -0.000 0.000 0.193 98 E C 1.800 178.487 176.600 0.145 0.000 0.989 98 E CA 1.360 57.822 56.400 0.102 0.000 0.800 98 E CB -0.295 29.446 29.700 0.068 0.000 0.746 98 E HN 0.543 nan 8.360 nan 0.000 0.452 99 F N 1.813 121.779 119.950 0.027 0.000 2.091 99 F HA -0.238 4.289 4.527 -0.000 0.000 0.299 99 F C 2.511 178.314 175.800 0.005 0.000 1.103 99 F CA 2.129 60.171 58.000 0.070 0.000 1.228 99 F CB -0.288 38.707 39.000 -0.007 0.000 0.984 99 F HN -0.026 nan 8.300 nan 0.000 0.477 100 R N -0.338 120.323 120.500 0.269 0.000 2.091 100 R HA -0.250 4.090 4.340 -0.000 0.000 0.238 100 R C 2.162 178.480 176.300 0.029 0.000 1.136 100 R CA 2.129 58.311 56.100 0.138 0.000 0.959 100 R CB -1.681 28.700 30.300 0.135 0.000 0.856 100 R HN 0.513 nan 8.270 nan 0.000 0.437 101 Y N 0.902 121.157 120.300 -0.075 0.000 2.114 101 Y HA -0.152 4.398 4.550 -0.000 0.000 0.284 101 Y C 1.609 177.374 175.900 -0.225 0.000 1.143 101 Y CA 2.179 60.209 58.100 -0.116 0.000 1.135 101 Y CB -0.085 38.317 38.460 -0.098 0.000 0.980 101 Y HN 0.058 nan 8.280 nan 0.000 0.499 102 K N -1.478 118.627 120.400 -0.493 0.000 2.167 102 K HA -0.104 4.216 4.320 -0.000 0.000 0.203 102 K C 1.160 177.159 176.600 -1.001 0.000 1.052 102 K CA 1.504 57.273 56.287 -0.864 0.000 0.956 102 K CB -0.155 31.725 32.500 -1.033 0.000 0.735 102 K HN 0.359 nan 8.250 nan 0.000 0.451 103 Y N -0.995 119.048 120.300 -0.428 0.000 2.444 103 Y HA 0.258 4.808 4.550 -0.000 0.000 0.249 103 Y C 1.331 177.175 175.900 -0.092 0.000 1.134 103 Y CA -0.016 57.866 58.100 -0.363 0.000 1.261 103 Y CB 0.858 38.856 38.460 -0.770 0.000 1.143 103 Y HN 0.161 nan 8.280 nan 0.000 0.523 104 G N 0.242 109.027 108.800 -0.026 0.000 2.148 104 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.254 104 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.254 104 G C -0.197 174.857 174.900 0.256 0.000 0.981 104 G CA 0.586 45.739 45.100 0.089 0.000 0.670 104 G HN 0.575 nan 8.290 nan 0.000 0.528 105 Y N -1.891 118.487 120.300 0.130 0.000 2.609 105 Y HA 0.656 5.206 4.550 -0.000 0.000 0.336 105 Y C -0.629 175.440 175.900 0.281 0.000 1.129 105 Y CA -1.748 56.454 58.100 0.170 0.000 1.040 105 Y CB 0.638 39.188 38.460 0.150 0.000 1.310 105 Y HN -0.019 nan 8.280 nan 0.000 0.460 106 D N 3.240 123.761 120.400 0.203 0.000 2.458 106 D HA 0.040 4.680 4.640 -0.000 0.000 0.243 106 D C -0.124 176.097 176.300 -0.131 0.000 1.146 106 D CA 0.485 54.523 54.000 0.063 0.000 0.877 106 D CB 1.000 41.847 40.800 0.078 0.000 1.176 106 D HN 0.805 nan 8.370 nan 0.000 0.461 107 M N 3.930 123.311 119.600 -0.365 0.000 2.269 107 M HA 0.107 4.587 4.480 -0.000 0.000 0.350 107 M C -2.365 173.608 176.300 -0.544 0.000 1.429 107 M CA -0.617 54.076 55.300 -1.012 0.000 1.063 107 M CB 0.596 32.572 32.600 -1.040 0.000 1.841 107 M HN 0.013 nan 8.290 nan 0.000 0.455 108 P HA 0.088 nan 4.420 nan 0.000 0.275 108 P C 0.177 177.272 177.300 -0.341 0.000 1.228 108 P CA -0.545 62.396 63.100 -0.266 0.000 0.786 108 P CB 0.843 32.445 31.700 -0.165 0.000 0.927 109 C N 2.656 121.814 119.300 -0.237 0.000 2.385 109 C HA -0.200 4.260 4.460 -0.000 0.000 0.275 109 C C 2.274 177.010 174.990 -0.423 0.000 1.207 109 C CA 2.109 60.986 59.018 -0.235 0.000 1.760 109 C CB -1.584 26.151 27.740 -0.009 0.000 2.051 109 C HN 0.723 nan 8.230 nan 0.000 0.467 110 D N 0.165 120.187 120.400 -0.630 0.000 2.178 110 D HA -0.112 4.528 4.640 -0.000 0.000 0.202 110 D C 2.101 178.057 176.300 -0.572 0.000 0.974 110 D CA 1.620 55.023 54.000 -0.996 0.000 0.841 110 D CB -0.717 39.337 40.800 -1.243 0.000 0.953 110 D HN 0.459 nan 8.370 nan 0.000 0.478 111 V N 1.044 120.672 119.914 -0.477 0.000 2.323 111 V HA -0.195 3.925 4.120 -0.000 0.000 0.244 111 V C 2.625 178.416 176.094 -0.504 0.000 1.041 111 V CA 1.213 63.254 62.300 -0.432 0.000 1.025 111 V CB -0.626 30.941 31.823 -0.427 0.000 0.656 111 V HN 0.152 nan 8.190 nan 0.000 0.451 112 L N 1.098 121.971 121.223 -0.584 0.000 2.083 112 L HA -0.085 4.255 4.340 -0.000 0.000 0.209 112 L C 2.372 178.792 176.870 -0.749 0.000 1.083 112 L CA 2.338 56.797 54.840 -0.634 0.000 0.752 112 L CB -0.967 40.667 42.059 -0.708 0.000 0.899 112 L HN 0.211 nan 8.230 nan 0.000 0.433 113 A N -0.282 122.071 122.820 -0.779 0.000 1.877 113 A HA -0.262 4.058 4.320 -0.000 0.000 0.216 113 A C 2.469 179.617 177.584 -0.726 0.000 1.186 113 A CA 1.956 53.623 52.037 -0.618 0.000 0.620 113 A CB -0.676 18.200 19.000 -0.207 0.000 0.822 113 A HN 0.533 nan 8.150 nan 0.000 0.443 114 K N -0.627 119.195 120.400 -0.964 0.000 2.032 114 K HA -0.251 4.069 4.320 -0.000 0.000 0.209 114 K C 2.290 178.573 176.600 -0.529 0.000 1.048 114 K CA 1.810 57.475 56.287 -1.037 0.000 0.927 114 K CB -0.171 31.937 32.500 -0.655 0.000 0.712 114 K HN 0.278 nan 8.250 nan 0.000 0.441 115 R N 0.581 120.837 120.500 -0.407 0.000 2.083 115 R HA -0.066 4.274 4.340 -0.000 0.000 0.237 115 R C 2.139 178.301 176.300 -0.229 0.000 1.137 115 R CA 1.897 57.838 56.100 -0.264 0.000 0.951 115 R CB -0.415 29.748 30.300 -0.228 0.000 0.851 115 R HN 0.241 nan 8.270 nan 0.000 0.434 116 M N 0.020 119.470 119.600 -0.249 0.000 2.175 116 M HA 0.040 4.520 4.480 -0.000 0.000 0.264 116 M C 2.211 178.443 176.300 -0.113 0.000 1.063 116 M CA 1.723 56.947 55.300 -0.127 0.000 1.119 116 M CB -1.234 31.351 32.600 -0.025 0.000 1.377 116 M HN 0.344 nan 8.290 nan 0.000 0.415 117 A N 0.608 123.324 122.820 -0.173 0.000 1.898 117 A HA -0.172 4.148 4.320 -0.000 0.000 0.216 117 A C 2.039 179.545 177.584 -0.130 0.000 1.181 117 A CA 1.905 53.874 52.037 -0.115 0.000 0.620 117 A CB -1.054 17.846 19.000 -0.166 0.000 0.819 117 A HN 0.624 nan 8.150 nan 0.000 0.442 118 N N -0.485 118.112 118.700 -0.172 0.000 2.120 118 N HA -0.117 4.623 4.740 -0.000 0.000 0.188 118 N C 1.457 176.838 175.510 -0.216 0.000 1.024 118 N CA 1.009 53.967 53.050 -0.153 0.000 0.852 118 N CB -0.170 38.237 38.487 -0.134 0.000 1.003 118 N HN 0.240 nan 8.380 nan 0.000 0.424 119 L N 1.006 122.085 121.223 -0.241 0.000 2.046 119 L HA -0.102 4.238 4.340 -0.000 0.000 0.208 119 L C 2.278 178.655 176.870 -0.823 0.000 1.077 119 L CA 1.518 56.130 54.840 -0.381 0.000 0.747 119 L CB -0.967 40.978 42.059 -0.189 0.000 0.896 119 L HN 0.059 nan 8.230 nan 0.000 0.432 120 S N -1.240 114.166 115.700 -0.490 0.000 2.368 120 S HA -0.194 4.276 4.470 -0.000 0.000 0.224 120 S C 1.846 176.232 174.600 -0.356 0.000 1.029 120 S CA 0.756 58.703 58.200 -0.422 0.000 0.988 120 S CB -0.202 62.945 63.200 -0.088 0.000 0.838 120 S HN 0.472 nan 8.310 nan 0.000 0.462 121 Q N 1.221 120.882 119.800 -0.231 0.000 2.152 121 Q HA -0.129 4.210 4.340 -0.000 0.000 0.206 121 Q C 1.939 177.835 176.000 -0.174 0.000 0.985 121 Q CA 1.391 57.117 55.803 -0.129 0.000 0.863 121 Q CB -0.416 28.278 28.738 -0.074 0.000 0.904 121 Q HN 0.576 nan 8.270 nan 0.000 0.422 122 I N 0.076 120.457 120.570 -0.315 0.000 2.394 122 I HA -0.268 3.902 4.170 -0.000 0.000 0.251 122 I C 1.558 177.597 176.117 -0.131 0.000 1.136 122 I CA 0.862 62.019 61.300 -0.239 0.000 1.425 122 I CB -0.406 37.435 38.000 -0.265 0.000 1.079 122 I HN 0.143 nan 8.210 nan 0.000 0.425 123 Y N 0.092 120.359 120.300 -0.055 0.000 2.509 123 Y HA -0.077 4.473 4.550 -0.000 0.000 0.293 123 Y C 2.692 178.555 175.900 -0.062 0.000 1.133 123 Y CA 0.437 58.488 58.100 -0.082 0.000 1.283 123 Y CB -1.609 36.797 38.460 -0.091 0.000 1.001 123 Y HN 0.055 nan 8.280 nan 0.000 0.555 124 T N -0.751 113.822 114.554 0.031 0.000 3.023 124 T HA -0.109 4.241 4.350 -0.000 0.000 0.266 124 T C 1.805 176.474 174.700 -0.051 0.000 1.093 124 T CA 1.208 63.304 62.100 -0.007 0.000 1.129 124 T CB 0.109 68.970 68.868 -0.012 0.000 0.899 124 T HN 0.423 nan 8.240 nan 0.000 0.491 125 Q N -0.431 119.349 119.800 -0.034 0.000 2.422 125 Q HA 0.208 4.548 4.340 -0.000 0.000 0.255 125 Q C 0.274 176.276 176.000 0.003 0.000 0.864 125 Q CA -0.095 55.682 55.803 -0.042 0.000 0.968 125 Q CB 0.715 29.437 28.738 -0.026 0.000 1.130 125 Q HN 0.205 nan 8.270 nan 0.000 0.556 126 R N 0.082 120.611 120.500 0.048 0.000 2.254 126 R HA 0.376 4.716 4.340 -0.000 0.000 0.318 126 R C 0.404 176.768 176.300 0.107 0.000 1.031 126 R CA 0.331 56.498 56.100 0.112 0.000 0.905 126 R CB 1.378 31.790 30.300 0.187 0.000 1.050 126 R HN 0.180 nan 8.270 nan 0.000 0.456 127 A N 3.391 126.290 122.820 0.131 0.000 1.969 127 A HA -0.201 4.119 4.320 -0.000 0.000 0.218 127 A C 1.713 179.379 177.584 0.137 0.000 1.169 127 A CA 1.102 53.204 52.037 0.108 0.000 0.635 127 A CB -0.501 18.554 19.000 0.091 0.000 0.810 127 A HN 0.912 nan 8.150 nan 0.000 0.445 128 Y N -2.694 117.613 120.300 0.013 0.000 2.544 128 Y HA 0.389 4.939 4.550 -0.000 0.000 0.286 128 Y C 0.602 176.494 175.900 -0.012 0.000 1.141 128 Y CA -0.270 57.830 58.100 -0.001 0.000 1.299 128 Y CB 0.007 38.465 38.460 -0.003 0.000 1.030 128 Y HN 0.051 nan 8.280 nan 0.000 0.543 129 M N 3.401 122.695 119.600 -0.511 0.000 2.238 129 M HA 0.309 4.789 4.480 -0.000 0.000 0.350 129 M C -0.240 175.915 176.300 -0.242 0.000 1.138 129 M CA -0.634 54.350 55.300 -0.525 0.000 1.040 129 M CB 1.664 33.960 32.600 -0.507 0.000 1.639 129 M HN 0.386 nan 8.290 nan 0.000 0.451 130 R N 2.933 123.278 120.500 -0.259 0.000 2.500 130 R HA 0.752 5.092 4.340 -0.000 0.000 0.277 130 R C -2.773 173.445 176.300 -0.137 0.000 1.026 130 R CA -1.438 54.582 56.100 -0.135 0.000 1.058 130 R CB -0.047 30.191 30.300 -0.104 0.000 1.078 130 R HN 0.246 nan 8.270 nan 0.000 0.509 131 P HA 0.072 nan 4.420 nan 0.000 0.272 131 P C -0.836 176.455 177.300 -0.015 0.000 1.240 131 P CA -0.353 62.787 63.100 0.067 0.000 0.791 131 P CB 0.529 32.269 31.700 0.066 0.000 0.978 132 L N 0.969 122.202 121.223 0.017 0.000 2.275 132 L HA 0.384 4.724 4.340 -0.000 0.000 0.288 132 L C 1.420 178.266 176.870 -0.041 0.000 1.046 132 L CA -0.417 54.404 54.840 -0.031 0.000 0.805 132 L CB 0.857 42.910 42.059 -0.011 0.000 1.193 132 L HN 0.503 nan 8.230 nan 0.000 0.426 133 G N 3.832 112.611 108.800 -0.035 0.000 3.284 133 G HA2 0.361 4.321 3.960 -0.000 0.000 0.251 133 G HA3 0.361 4.321 3.960 -0.000 0.000 0.251 133 G C -0.073 174.799 174.900 -0.047 0.000 0.913 133 G CA 0.020 45.097 45.100 -0.038 0.000 1.947 133 G HN 0.409 nan 8.290 nan 0.000 0.635 134 V N -1.932 117.935 119.914 -0.079 0.000 3.114 134 V HA 0.728 4.848 4.120 -0.000 0.000 0.308 134 V C -0.704 175.331 176.094 -0.099 0.000 1.168 134 V CA -1.609 60.654 62.300 -0.062 0.000 1.015 134 V CB 2.209 34.014 31.823 -0.030 0.000 1.050 134 V HN 0.080 nan 8.190 nan 0.000 0.433 135 I N 2.736 123.263 120.570 -0.071 0.000 2.436 135 I HA 0.498 4.668 4.170 -0.000 0.000 0.289 135 I C -0.950 175.122 176.117 -0.076 0.000 1.010 135 I CA -0.568 60.696 61.300 -0.059 0.000 1.098 135 I CB 1.934 39.917 38.000 -0.029 0.000 1.266 135 I HN 0.497 nan 8.210 nan 0.000 0.434 136 L N 5.957 127.120 121.223 -0.099 0.000 2.287 136 L HA 0.492 4.832 4.340 -0.000 0.000 0.287 136 L C -0.243 176.427 176.870 -0.332 0.000 1.022 136 L CA -0.431 54.229 54.840 -0.301 0.000 0.814 136 L CB 1.409 43.226 42.059 -0.403 0.000 1.217 136 L HN 0.499 nan 8.230 nan 0.000 0.420 137 T N 3.078 117.405 114.554 -0.378 0.000 2.770 137 T HA 0.526 4.876 4.350 -0.000 0.000 0.297 137 T C -0.426 174.080 174.700 -0.325 0.000 0.997 137 T CA -0.232 61.736 62.100 -0.220 0.000 0.949 137 T CB 0.202 68.993 68.868 -0.129 0.000 0.941 137 T HN 0.102 nan 8.240 nan 0.000 0.457 138 F N 2.770 122.755 119.950 0.057 0.000 2.421 138 F HA 0.655 5.182 4.527 -0.000 0.000 0.337 138 F C 0.491 176.317 175.800 0.044 0.000 1.105 138 F CA -0.869 57.140 58.000 0.016 0.000 1.049 138 F CB 1.468 40.481 39.000 0.022 0.000 1.139 138 F HN 0.334 nan 8.300 nan 0.000 0.479 139 V N -0.156 119.844 119.914 0.143 0.000 3.078 139 V HA 0.980 5.100 4.120 -0.000 0.000 0.311 139 V C -0.680 175.457 176.094 0.073 0.000 1.138 139 V CA -0.679 61.690 62.300 0.116 0.000 1.007 139 V CB 1.480 33.360 31.823 0.096 0.000 1.045 139 V HN 0.996 nan 8.190 nan 0.000 0.432 140 S N 0.916 116.684 115.700 0.114 0.000 2.683 140 S HA 0.572 5.042 4.470 -0.000 0.000 0.264 140 S C -1.452 173.211 174.600 0.103 0.000 1.066 140 S CA -0.207 58.054 58.200 0.103 0.000 0.846 140 S CB 1.231 64.469 63.200 0.062 0.000 1.114 140 S HN 1.806 nan 8.310 nan 0.000 0.476 141 V N 1.984 121.953 119.914 0.091 0.000 2.250 141 V HA 0.409 4.529 4.120 -0.000 0.000 0.268 141 V C -0.059 176.079 176.094 0.074 0.000 1.043 141 V CA -0.369 61.980 62.300 0.083 0.000 0.814 141 V CB -0.052 31.818 31.823 0.078 0.000 1.072 141 V HN 0.941 nan 8.190 nan 0.000 0.451 142 D N 2.622 123.066 120.400 0.073 0.000 2.506 142 D HA -0.039 4.601 4.640 -0.000 0.000 0.234 142 D C 1.415 177.749 176.300 0.057 0.000 1.143 142 D CA 0.163 54.198 54.000 0.058 0.000 0.871 142 D CB 0.925 41.759 40.800 0.056 0.000 1.190 142 D HN 0.773 nan 8.370 nan 0.000 0.459 143 E N 3.693 123.927 120.200 0.056 0.000 2.461 143 E HA -0.078 4.272 4.350 -0.000 0.000 0.196 143 E C 1.501 178.124 176.600 0.038 0.000 1.129 143 E CA -0.019 56.412 56.400 0.051 0.000 0.902 143 E CB -0.452 29.283 29.700 0.058 0.000 0.963 143 E HN 0.589 nan 8.360 nan 0.000 0.503 144 L N 0.640 121.891 121.223 0.048 0.000 2.612 144 L HA -0.378 3.962 4.340 -0.000 0.000 0.217 144 L C 1.416 178.328 176.870 0.070 0.000 1.117 144 L CA 1.377 56.256 54.840 0.065 0.000 0.802 144 L CB -1.874 40.243 42.059 0.097 0.000 0.887 144 L HN 0.656 nan 8.230 nan 0.000 0.445 145 G N -1.440 107.399 108.800 0.065 0.000 2.632 145 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.224 145 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.224 145 G C -2.515 172.433 174.900 0.079 0.000 1.341 145 G CA -0.519 44.619 45.100 0.064 0.000 0.880 145 G HN 0.133 nan 8.290 nan 0.000 0.566 146 P HA 0.345 nan 4.420 nan 0.000 0.260 146 P C -0.354 177.005 177.300 0.097 0.000 1.172 146 P CA 0.782 63.928 63.100 0.076 0.000 0.760 146 P CB 0.733 32.466 31.700 0.055 0.000 0.773 147 S N 2.902 118.680 115.700 0.131 0.000 2.541 147 S HA 0.655 5.125 4.470 -0.000 0.000 0.280 147 S C -0.501 174.210 174.600 0.184 0.000 1.112 147 S CA -0.522 57.796 58.200 0.197 0.000 0.925 147 S CB 1.017 64.434 63.200 0.362 0.000 1.067 147 S HN 0.231 nan 8.310 nan 0.000 0.479 148 I N 2.867 123.481 120.570 0.072 0.000 2.500 148 I HA 0.405 4.575 4.170 -0.000 0.000 0.286 148 I C -1.754 174.333 176.117 -0.051 0.000 1.063 148 I CA -0.501 60.848 61.300 0.082 0.000 1.062 148 I CB 1.369 39.397 38.000 0.046 0.000 1.223 148 I HN 0.576 nan 8.210 nan 0.000 0.435 149 Y N 4.989 125.456 120.300 0.278 0.000 2.373 149 Y HA 0.507 5.056 4.550 -0.000 0.000 0.336 149 Y C -0.208 175.936 175.900 0.406 0.000 0.979 149 Y CA -0.726 57.594 58.100 0.367 0.000 1.080 149 Y CB 2.327 40.982 38.460 0.326 0.000 1.190 149 Y HN 0.397 nan 8.280 nan 0.000 0.446 150 K N 1.947 122.672 120.400 0.543 0.000 2.316 150 K HA 0.692 5.012 4.320 -0.000 0.000 0.251 150 K C -0.923 175.949 176.600 0.453 0.000 0.934 150 K CA -0.581 55.937 56.287 0.385 0.000 0.802 150 K CB 1.483 34.088 32.500 0.175 0.000 1.171 150 K HN 0.736 nan 8.250 nan 0.000 0.426 151 T N -0.118 114.641 114.554 0.341 0.000 2.908 151 T HA 0.551 4.901 4.350 -0.000 0.000 0.290 151 T C -0.700 174.125 174.700 0.208 0.000 1.034 151 T CA -0.802 61.492 62.100 0.323 0.000 1.010 151 T CB 1.508 70.538 68.868 0.272 0.000 1.068 151 T HN 0.658 nan 8.240 nan 0.000 0.481 152 D N 0.603 121.129 120.400 0.210 0.000 2.687 152 D HA 0.518 5.158 4.640 -0.000 0.000 0.264 152 D C -2.381 173.862 176.300 -0.095 0.000 1.091 152 D CA -2.252 51.752 54.000 0.008 0.000 1.123 152 D CB 0.330 41.205 40.800 0.125 0.000 1.407 152 D HN 0.233 nan 8.370 nan 0.000 0.591 153 P HA 0.093 nan 4.420 nan 0.000 0.234 153 P C 0.609 177.904 177.300 -0.009 0.000 1.167 153 P CA 1.055 64.012 63.100 -0.238 0.000 0.763 153 P CB 0.085 31.524 31.700 -0.435 0.000 0.835 154 A N -0.815 122.088 122.820 0.138 0.000 2.195 154 A HA 0.458 4.778 4.320 -0.000 0.000 0.210 154 A C 1.671 179.363 177.584 0.180 0.000 1.165 154 A CA 0.769 52.952 52.037 0.243 0.000 0.806 154 A CB -0.953 18.278 19.000 0.385 0.000 0.847 154 A HN 0.223 nan 8.150 nan 0.000 0.482 155 G N -2.148 106.748 108.800 0.159 0.000 2.132 155 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.234 155 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.234 155 G C -0.043 174.989 174.900 0.220 0.000 0.989 155 G CA 0.289 45.460 45.100 0.117 0.000 0.676 155 G HN 0.945 nan 8.290 nan 0.000 0.522 156 Y N 0.847 121.255 120.300 0.180 0.000 2.320 156 Y HA 0.689 5.239 4.550 -0.000 0.000 0.324 156 Y C -0.048 176.049 175.900 0.327 0.000 1.190 156 Y CA -1.096 57.140 58.100 0.226 0.000 1.215 156 Y CB 0.911 39.490 38.460 0.199 0.000 1.221 156 Y HN 0.861 nan 8.280 nan 0.000 0.486 157 Y N 3.674 123.610 120.300 -0.607 0.000 2.592 157 Y HA 0.692 5.242 4.550 -0.000 0.000 0.334 157 Y C -2.337 173.276 175.900 -0.478 0.000 1.136 157 Y CA -1.457 56.477 58.100 -0.276 0.000 1.042 157 Y CB 0.785 39.238 38.460 -0.010 0.000 1.325 157 Y HN 0.746 nan 8.280 nan 0.000 0.457 158 V N 1.330 121.016 119.914 -0.379 0.000 3.278 158 V HA 0.842 4.962 4.120 -0.000 0.000 0.288 158 V C -0.576 175.310 176.094 -0.347 0.000 1.514 158 V CA -0.143 61.834 62.300 -0.538 0.000 1.051 158 V CB 2.088 33.581 31.823 -0.549 0.000 1.163 158 V HN 1.541 nan 8.190 nan 0.000 0.458 159 G N 1.831 110.296 108.800 -0.558 0.000 2.425 159 G HA2 0.640 4.600 3.960 -0.000 0.000 0.302 159 G HA3 0.640 4.600 3.960 -0.000 0.000 0.302 159 G C -1.744 172.783 174.900 -0.623 0.000 1.159 159 G CA -0.177 44.357 45.100 -0.943 0.000 0.865 159 G HN 0.617 nan 8.290 nan 0.000 0.515 160 Y N -0.647 119.445 120.300 -0.347 0.000 2.570 160 Y HA 0.393 4.943 4.550 -0.000 0.000 0.345 160 Y C 1.353 177.175 175.900 -0.130 0.000 1.014 160 Y CA -1.050 56.953 58.100 -0.161 0.000 1.063 160 Y CB 2.564 40.972 38.460 -0.087 0.000 1.272 160 Y HN 0.498 nan 8.280 nan 0.000 0.477 161 K N 1.156 121.610 120.400 0.091 0.000 2.186 161 K HA 0.452 4.772 4.320 -0.000 0.000 0.202 161 K C -0.014 176.614 176.600 0.046 0.000 1.052 161 K CA 0.989 57.299 56.287 0.038 0.000 0.965 161 K CB 0.329 32.848 32.500 0.032 0.000 0.746 161 K HN 0.615 nan 8.250 nan 0.000 0.457 162 A N 0.028 122.901 122.820 0.089 0.000 2.567 162 A HA 0.547 4.867 4.320 -0.000 0.000 0.291 162 A C -1.089 176.510 177.584 0.025 0.000 1.048 162 A CA -0.570 51.492 52.037 0.041 0.000 0.661 162 A CB 1.755 20.769 19.000 0.023 0.000 1.288 162 A HN -0.066 nan 8.150 nan 0.000 0.424 163 T N -1.304 113.205 114.554 -0.076 0.000 2.749 163 T HA 0.825 5.175 4.350 -0.000 0.000 0.310 163 T C -1.518 173.099 174.700 -0.139 0.000 1.496 163 T CA 0.478 62.456 62.100 -0.203 0.000 1.006 163 T CB 1.403 69.867 68.868 -0.673 0.000 1.457 163 T HN 2.493 nan 8.240 nan 0.000 0.497 164 A N 1.212 123.951 122.820 -0.135 0.000 2.572 164 A HA 0.872 5.192 4.320 -0.000 0.000 0.295 164 A C -0.899 176.641 177.584 -0.074 0.000 1.072 164 A CA -0.594 51.398 52.037 -0.075 0.000 0.691 164 A CB 2.007 20.992 19.000 -0.024 0.000 1.291 164 A HN 0.840 nan 8.150 nan 0.000 0.404 165 T N -0.123 114.400 114.554 -0.051 0.000 2.956 165 T HA 0.829 5.179 4.350 -0.000 0.000 0.312 165 T C -0.054 174.633 174.700 -0.022 0.000 1.151 165 T CA 0.188 62.269 62.100 -0.033 0.000 1.024 165 T CB 1.709 70.550 68.868 -0.045 0.000 1.140 165 T HN 2.521 nan 8.240 nan 0.000 0.473 166 G N 2.634 111.432 108.800 -0.004 0.000 2.347 166 G HA2 0.154 4.114 3.960 -0.000 0.000 0.341 166 G HA3 0.154 4.114 3.960 -0.000 0.000 0.341 166 G C -2.690 172.215 174.900 0.008 0.000 1.287 166 G CA -0.654 44.441 45.100 -0.008 0.000 0.984 166 G HN 0.495 nan 8.290 nan 0.000 0.526 167 P HA -0.056 nan 4.420 nan 0.000 0.216 167 P C 1.139 178.448 177.300 0.016 0.000 1.157 167 P CA 1.826 64.933 63.100 0.013 0.000 0.880 167 P CB 0.035 31.739 31.700 0.007 0.000 0.791 168 K N -0.266 120.144 120.400 0.015 0.000 2.675 168 K HA 0.065 4.385 4.320 -0.000 0.000 0.213 168 K C 1.650 178.263 176.600 0.021 0.000 1.074 168 K CA -0.175 56.124 56.287 0.019 0.000 1.172 168 K CB -0.027 32.488 32.500 0.024 0.000 0.927 168 K HN 0.103 nan 8.250 nan 0.000 0.471 169 Q N 1.569 121.380 119.800 0.017 0.000 2.096 169 Q HA -0.277 4.063 4.340 -0.000 0.000 0.204 169 Q C 1.820 177.831 176.000 0.019 0.000 0.982 169 Q CA 1.908 57.720 55.803 0.014 0.000 0.850 169 Q CB 0.211 28.957 28.738 0.014 0.000 0.901 169 Q HN 0.322 nan 8.270 nan 0.000 0.422 170 Q N 0.724 120.537 119.800 0.021 0.000 2.084 170 Q HA -0.169 4.171 4.340 -0.000 0.000 0.202 170 Q C 1.689 177.706 176.000 0.028 0.000 0.978 170 Q CA 2.252 58.069 55.803 0.023 0.000 0.844 170 Q CB -0.102 28.647 28.738 0.020 0.000 0.898 170 Q HN 0.450 nan 8.270 nan 0.000 0.426 171 E N -0.245 119.972 120.200 0.027 0.000 2.077 171 E HA -0.117 4.233 4.350 -0.000 0.000 0.193 171 E C 1.884 178.509 176.600 0.041 0.000 0.989 171 E CA 1.487 57.906 56.400 0.031 0.000 0.800 171 E CB -0.196 29.521 29.700 0.028 0.000 0.746 171 E HN 0.483 nan 8.360 nan 0.000 0.452 172 I N 0.401 120.995 120.570 0.041 0.000 2.252 172 I HA -0.213 3.957 4.170 -0.000 0.000 0.245 172 I C 1.984 178.130 176.117 0.047 0.000 1.102 172 I CA 1.185 62.514 61.300 0.048 0.000 1.385 172 I CB -0.745 37.278 38.000 0.039 0.000 1.064 172 I HN 0.097 nan 8.210 nan 0.000 0.414 173 T N 0.819 115.396 114.554 0.038 0.000 2.674 173 T HA -0.166 4.184 4.350 -0.000 0.000 0.265 173 T C 2.032 176.764 174.700 0.053 0.000 1.039 173 T CA 2.372 64.498 62.100 0.042 0.000 1.150 173 T CB -0.615 68.276 68.868 0.039 0.000 0.864 173 T HN 0.553 nan 8.240 nan 0.000 0.427 174 T N 1.495 116.079 114.554 0.050 0.000 2.833 174 T HA -0.151 4.199 4.350 -0.000 0.000 0.269 174 T C 1.900 176.640 174.700 0.068 0.000 1.054 174 T CA 1.266 63.397 62.100 0.053 0.000 1.135 174 T CB -0.510 68.383 68.868 0.043 0.000 0.869 174 T HN 0.311 nan 8.240 nan 0.000 0.466 175 N N 1.756 120.501 118.700 0.074 0.000 2.058 175 N HA -0.066 4.674 4.740 -0.000 0.000 0.191 175 N C 1.983 177.562 175.510 0.115 0.000 1.037 175 N CA 1.463 54.577 53.050 0.106 0.000 0.848 175 N CB -0.420 38.138 38.487 0.117 0.000 1.021 175 N HN 0.458 nan 8.380 nan 0.000 0.422 176 L N 1.001 122.272 121.223 0.080 0.000 2.083 176 L HA -0.125 4.215 4.340 -0.000 0.000 0.209 176 L C 2.463 179.399 176.870 0.110 0.000 1.083 176 L CA 1.169 56.047 54.840 0.064 0.000 0.752 176 L CB -0.441 41.648 42.059 0.049 0.000 0.899 176 L HN 0.237 nan 8.230 nan 0.000 0.433 177 E N 0.258 120.512 120.200 0.091 0.000 2.058 177 E HA -0.233 4.117 4.350 -0.000 0.000 0.194 177 E C 1.939 178.593 176.600 0.089 0.000 0.997 177 E CA 1.624 58.074 56.400 0.084 0.000 0.801 177 E CB -0.174 29.565 29.700 0.065 0.000 0.746 177 E HN 0.562 nan 8.360 nan 0.000 0.450 178 N N -0.139 118.618 118.700 0.095 0.000 2.069 178 N HA -0.157 4.583 4.740 -0.000 0.000 0.191 178 N C 1.248 176.820 175.510 0.103 0.000 1.031 178 N CA 0.324 53.427 53.050 0.088 0.000 0.852 178 N CB -0.214 38.328 38.487 0.092 0.000 1.018 178 N HN 0.201 nan 8.380 nan 0.000 0.423 187 E N 2.222 122.013 120.200 -0.682 0.000 2.085 187 E HA -0.158 4.192 4.350 -0.000 0.000 0.194 187 E C 2.012 178.515 176.600 -0.161 0.000 0.994 187 E CA 2.195 58.227 56.400 -0.613 0.000 0.801 187 E CB -0.067 29.180 29.700 -0.755 0.000 0.743 187 E HN -0.066 nan 8.360 nan 0.000 0.453 188 K N 0.109 120.446 120.400 -0.106 0.000 2.155 188 K HA -0.007 4.313 4.320 -0.000 0.000 0.203 188 K C 2.095 178.755 176.600 0.099 0.000 1.052 188 K CA 0.554 56.845 56.287 0.006 0.000 0.948 188 K CB -0.332 32.172 32.500 0.006 0.000 0.728 188 K HN 0.088 nan 8.250 nan 0.000 0.448 189 V N 0.996 120.971 119.914 0.101 0.000 2.358 189 V HA -0.166 3.954 4.120 -0.000 0.000 0.246 189 V C 2.426 178.638 176.094 0.195 0.000 1.047 189 V CA 1.158 63.534 62.300 0.126 0.000 1.035 189 V CB -0.373 31.508 31.823 0.097 0.000 0.658 189 V HN -0.063 nan 8.190 nan 0.000 0.452 190 V N 0.006 120.043 119.914 0.204 0.000 2.407 190 V HA -0.265 3.855 4.120 -0.000 0.000 0.248 190 V C 2.388 178.580 176.094 0.163 0.000 1.055 190 V CA 2.010 64.430 62.300 0.201 0.000 1.049 190 V CB -0.659 31.324 31.823 0.267 0.000 0.662 190 V HN 0.619 nan 8.190 nan 0.000 0.455 191 E N -0.497 119.788 120.200 0.142 0.000 2.047 191 E HA -0.214 4.136 4.350 -0.000 0.000 0.191 191 E C 2.043 178.736 176.600 0.154 0.000 0.987 191 E CA 1.484 57.952 56.400 0.114 0.000 0.799 191 E CB -0.261 29.485 29.700 0.076 0.000 0.752 191 E HN 0.604 nan 8.360 nan 0.000 0.449 192 F N 1.876 121.863 119.950 0.063 0.000 2.091 192 F HA -0.258 4.269 4.527 -0.000 0.000 0.299 192 F C 2.172 178.054 175.800 0.137 0.000 1.103 192 F CA 1.606 59.668 58.000 0.104 0.000 1.228 192 F CB -0.558 38.477 39.000 0.057 0.000 0.984 192 F HN -0.040 nan 8.300 nan 0.000 0.477 193 A N 1.104 124.192 122.820 0.448 0.000 1.873 193 A HA -0.209 4.111 4.320 -0.000 0.000 0.218 193 A C 2.369 180.024 177.584 0.118 0.000 1.193 193 A CA 2.333 54.541 52.037 0.285 0.000 0.629 193 A CB -1.387 17.735 19.000 0.204 0.000 0.826 193 A HN 0.530 nan 8.150 nan 0.000 0.447 194 I N -0.740 119.883 120.570 0.088 0.000 2.226 194 I HA -0.235 3.935 4.170 -0.000 0.000 0.245 194 I C 2.641 178.795 176.117 0.062 0.000 1.100 194 I CA 1.724 63.060 61.300 0.060 0.000 1.374 194 I CB -0.868 37.167 38.000 0.059 0.000 1.057 194 I HN 0.286 nan 8.210 nan 0.000 0.413 195 T N -0.392 114.152 114.554 -0.016 0.000 2.607 195 T HA -0.241 4.109 4.350 -0.000 0.000 0.267 195 T C 1.857 176.427 174.700 -0.218 0.000 1.049 195 T CA 1.536 63.555 62.100 -0.137 0.000 1.162 195 T CB -0.471 68.247 68.868 -0.251 0.000 0.863 195 T HN 0.389 nan 8.240 nan 0.000 0.424 196 H N 0.002 118.916 119.070 -0.260 0.000 2.457 196 H HA 0.036 4.592 4.556 -0.000 0.000 0.294 196 H C 2.270 177.564 175.328 -0.058 0.000 1.064 196 H CA 1.438 57.356 56.048 -0.215 0.000 1.330 196 H CB -0.247 29.299 29.762 -0.360 0.000 1.395 196 H HN 0.314 nan 8.280 nan 0.000 0.541 197 M N 0.655 120.316 119.600 0.102 0.000 2.159 197 M HA -0.093 4.387 4.480 -0.000 0.000 0.263 197 M C 1.956 178.385 176.300 0.214 0.000 1.063 197 M CA 1.366 56.759 55.300 0.155 0.000 1.110 197 M CB -0.251 32.433 32.600 0.141 0.000 1.374 197 M HN 0.086 nan 8.290 nan 0.000 0.411 198 I N 0.235 120.918 120.570 0.187 0.000 2.163 198 I HA -0.286 3.884 4.170 -0.000 0.000 0.240 198 I C 1.793 177.890 176.117 -0.034 0.000 1.081 198 I CA 1.367 62.701 61.300 0.057 0.000 1.353 198 I CB -0.853 37.147 38.000 -0.001 0.000 1.054 198 I HN 0.282 nan 8.210 nan 0.000 0.407 199 D N 1.425 121.787 120.400 -0.063 0.000 2.106 199 D HA -0.211 4.429 4.640 -0.000 0.000 0.191 199 D C 2.205 178.491 176.300 -0.024 0.000 0.997 199 D CA 1.801 55.757 54.000 -0.073 0.000 0.834 199 D CB -0.440 40.284 40.800 -0.126 0.000 0.956 199 D HN 0.372 nan 8.370 nan 0.000 0.448 200 A N 0.434 123.262 122.820 0.014 0.000 1.902 200 A HA -0.073 4.247 4.320 -0.000 0.000 0.217 200 A C 2.287 179.886 177.584 0.026 0.000 1.181 200 A CA 0.927 52.985 52.037 0.034 0.000 0.623 200 A CB -0.632 18.405 19.000 0.062 0.000 0.818 200 A HN 0.231 nan 8.150 nan 0.000 0.443 201 L N -1.143 120.101 121.223 0.035 0.000 2.558 201 L HA 0.163 4.503 4.340 -0.000 0.000 0.225 201 L C 1.619 178.469 176.870 -0.033 0.000 1.128 201 L CA 0.443 55.297 54.840 0.024 0.000 0.868 201 L CB -0.382 41.727 42.059 0.084 0.000 1.006 201 L HN 0.581 nan 8.230 nan 0.000 0.454 202 G N 1.243 110.011 108.800 -0.054 0.000 2.283 202 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.280 202 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.280 202 G C 0.151 174.966 174.900 -0.141 0.000 1.029 202 G CA 0.696 45.746 45.100 -0.083 0.000 0.840 202 G HN 0.337 nan 8.290 nan 0.000 0.505 203 T N -0.766 113.647 114.554 -0.236 0.000 2.893 203 T HA 0.579 4.929 4.350 -0.000 0.000 0.291 203 T C -0.375 173.924 174.700 -0.669 0.000 1.028 203 T CA -0.568 61.289 62.100 -0.405 0.000 0.995 203 T CB 2.410 71.012 68.868 -0.443 0.000 1.051 203 T HN 0.278 nan 8.240 nan 0.000 0.470 204 E N 0.761 120.621 120.200 -0.567 0.000 2.283 204 E HA 0.654 5.004 4.350 -0.000 0.000 0.271 204 E C -1.478 174.735 176.600 -0.646 0.000 1.031 204 E CA -0.444 55.670 56.400 -0.476 0.000 0.868 204 E CB 0.648 30.217 29.700 -0.218 0.000 1.094 204 E HN 0.451 nan 8.360 nan 0.000 0.401 205 F N 1.038 120.980 119.950 -0.013 0.000 2.551 205 F HA 0.401 4.928 4.527 -0.000 0.000 0.316 205 F C 0.254 176.052 175.800 -0.003 0.000 1.089 205 F CA -0.970 57.026 58.000 -0.007 0.000 0.915 205 F CB 1.995 40.992 39.000 -0.004 0.000 1.186 205 F HN 0.428 nan 8.300 nan 0.000 0.456 206 S N 1.087 116.915 115.700 0.213 0.000 2.722 206 S HA 0.309 4.779 4.470 -0.000 0.000 0.292 206 S C 0.858 175.522 174.600 0.106 0.000 1.135 206 S CA -0.774 57.495 58.200 0.116 0.000 1.003 206 S CB 1.597 64.843 63.200 0.077 0.000 1.067 206 S HN 0.826 nan 8.310 nan 0.000 0.546 207 K N 0.840 121.281 120.400 0.068 0.000 2.362 207 K HA -0.110 4.210 4.320 -0.000 0.000 0.202 207 K C 0.415 177.036 176.600 0.036 0.000 1.045 207 K CA 1.507 57.822 56.287 0.048 0.000 0.936 207 K CB -0.580 31.943 32.500 0.038 0.000 0.747 207 K HN 0.508 nan 8.250 nan 0.000 0.467 208 N N 0.817 119.543 118.700 0.043 0.000 2.235 208 N HA 0.010 4.750 4.740 -0.000 0.000 0.209 208 N C -0.216 175.317 175.510 0.038 0.000 1.122 208 N CA 0.267 53.337 53.050 0.033 0.000 0.845 208 N CB 0.792 39.298 38.487 0.032 0.000 1.004 208 N HN 0.274 nan 8.380 nan 0.000 0.499 209 D N 0.021 120.454 120.400 0.055 0.000 2.379 209 D HA 0.211 4.851 4.640 -0.000 0.000 0.208 209 D C 0.698 176.955 176.300 -0.071 0.000 1.065 209 D CA 0.211 54.254 54.000 0.071 0.000 0.848 209 D CB 1.392 42.348 40.800 0.259 0.000 0.949 209 D HN 0.169 nan 8.370 nan 0.000 0.509 210 L N -0.073 121.078 121.223 -0.120 0.000 2.260 210 L HA 0.547 4.887 4.340 -0.000 0.000 0.265 210 L C -0.280 176.529 176.870 -0.103 0.000 1.015 210 L CA -0.839 53.875 54.840 -0.210 0.000 0.826 210 L CB 2.271 44.165 42.059 -0.274 0.000 1.373 210 L HN -0.257 nan 8.230 nan 0.000 0.450 211 E N 0.219 120.358 120.200 -0.102 0.000 2.307 211 E HA 0.518 4.868 4.350 -0.000 0.000 0.280 211 E C -2.081 174.486 176.600 -0.056 0.000 0.900 211 E CA -0.426 55.940 56.400 -0.057 0.000 0.790 211 E CB 2.366 32.043 29.700 -0.038 0.000 1.261 211 E HN 0.259 nan 8.360 nan 0.000 0.405 212 V N 2.623 122.510 119.914 -0.045 0.000 2.656 212 V HA 0.826 4.946 4.120 -0.000 0.000 0.307 212 V C 0.236 176.261 176.094 -0.114 0.000 1.051 212 V CA -0.462 61.807 62.300 -0.051 0.000 0.893 212 V CB 1.915 33.730 31.823 -0.013 0.000 0.999 212 V HN 0.715 nan 8.190 nan 0.000 0.426 213 G N 2.450 111.164 108.800 -0.143 0.000 2.566 213 G HA2 0.699 4.659 3.960 -0.000 0.000 0.311 213 G HA3 0.699 4.659 3.960 -0.000 0.000 0.311 213 G C -1.448 173.149 174.900 -0.504 0.000 1.322 213 G CA -0.551 44.338 45.100 -0.352 0.000 0.969 213 G HN 0.573 nan 8.290 nan 0.000 0.490 214 V N 0.440 119.679 119.914 -1.125 0.000 2.823 214 V HA 0.846 4.966 4.120 -0.000 0.000 0.312 214 V C 0.056 175.495 176.094 -1.092 0.000 1.072 214 V CA -0.884 60.788 62.300 -1.046 0.000 0.937 214 V CB 1.830 32.780 31.823 -1.456 0.000 1.013 214 V HN 1.186 nan 8.190 nan 0.000 0.430 215 A N 2.486 125.062 122.820 -0.406 0.000 2.335 215 A HA 0.900 5.220 4.320 -0.000 0.000 0.304 215 A C -0.087 177.459 177.584 -0.063 0.000 1.118 215 A CA -0.240 51.747 52.037 -0.083 0.000 0.757 215 A CB 1.442 20.566 19.000 0.206 0.000 1.188 215 A HN 1.017 nan 8.150 nan 0.000 0.460 216 T N -0.866 113.687 114.554 -0.003 0.000 2.858 216 T HA 0.644 4.994 4.350 -0.000 0.000 0.285 216 T C -0.093 174.660 174.700 0.089 0.000 1.052 216 T CA -0.943 61.194 62.100 0.061 0.000 1.009 216 T CB 0.869 69.797 68.868 0.100 0.000 1.241 216 T HN 0.604 nan 8.240 nan 0.000 0.542 217 K N 1.611 122.065 120.400 0.089 0.000 2.466 217 K HA 0.174 4.494 4.320 -0.000 0.000 0.278 217 K C -0.082 176.569 176.600 0.085 0.000 1.048 217 K CA 0.786 57.122 56.287 0.082 0.000 1.088 217 K CB -1.107 31.438 32.500 0.075 0.000 0.884 217 K HN 0.717 nan 8.250 nan 0.000 0.478 221 F N 5.812 125.803 119.950 0.069 0.000 2.518 221 F HA 0.680 5.207 4.527 -0.000 0.000 0.323 221 F C -1.565 174.238 175.800 0.005 0.000 1.129 221 F CA -0.555 57.404 58.000 -0.068 0.000 0.920 221 F CB 0.846 39.809 39.000 -0.062 0.000 1.160 221 F HN 0.428 nan 8.300 nan 0.000 0.440 222 F N 1.928 121.318 119.950 -0.935 0.000 2.629 222 F HA 0.829 5.356 4.527 -0.000 0.000 0.316 222 F C -0.808 174.495 175.800 -0.828 0.000 1.081 222 F CA -0.977 56.629 58.000 -0.658 0.000 0.954 222 F CB 1.236 39.999 39.000 -0.395 0.000 1.337 222 F HN 0.497 nan 8.300 nan 0.000 0.474 223 T N 0.017 114.405 114.554 -0.276 0.000 2.925 223 T HA 0.727 5.077 4.350 -0.000 0.000 0.285 223 T C -0.506 174.180 174.700 -0.024 0.000 1.021 223 T CA -0.839 61.122 62.100 -0.232 0.000 1.042 223 T CB 1.455 70.262 68.868 -0.101 0.000 1.037 223 T HN 0.770 nan 8.240 nan 0.000 0.481 224 L N 2.229 123.438 121.223 -0.023 0.000 2.439 224 L HA 0.538 4.878 4.340 -0.000 0.000 0.259 224 L C 1.092 177.987 176.870 0.042 0.000 1.129 224 L CA -0.975 53.905 54.840 0.068 0.000 0.803 224 L CB 1.274 43.396 42.059 0.104 0.000 1.161 224 L HN 0.988 nan 8.230 nan 0.000 0.462 225 S N 0.112 115.846 115.700 0.057 0.000 2.713 225 S HA 0.483 4.953 4.470 -0.000 0.000 0.283 225 S C 0.903 175.524 174.600 0.036 0.000 1.161 225 S CA -0.215 58.005 58.200 0.035 0.000 0.999 225 S CB 1.663 64.882 63.200 0.032 0.000 1.039 225 S HN 0.688 nan 8.310 nan 0.000 0.548 226 A N 0.935 123.770 122.820 0.024 0.000 1.927 226 A HA -0.147 4.173 4.320 -0.000 0.000 0.220 226 A C 2.086 179.689 177.584 0.032 0.000 1.185 226 A CA 1.766 53.818 52.037 0.024 0.000 0.639 226 A CB -0.963 18.049 19.000 0.019 0.000 0.820 226 A HN 0.841 nan 8.150 nan 0.000 0.451 227 E N 0.146 120.366 120.200 0.033 0.000 2.107 227 E HA -0.128 4.222 4.350 -0.000 0.000 0.191 227 E C 1.759 178.388 176.600 0.049 0.000 0.982 227 E CA 1.245 57.666 56.400 0.035 0.000 0.809 227 E CB -0.698 29.019 29.700 0.029 0.000 0.756 227 E HN 0.830 nan 8.360 nan 0.000 0.459 228 N N 0.657 119.398 118.700 0.068 0.000 2.223 228 N HA -0.093 4.647 4.740 -0.000 0.000 0.185 228 N C 1.941 177.513 175.510 0.103 0.000 1.016 228 N CA 0.702 53.816 53.050 0.106 0.000 0.863 228 N CB 0.001 38.585 38.487 0.161 0.000 0.983 228 N HN 0.124 nan 8.380 nan 0.000 0.429 229 I N 0.919 121.537 120.570 0.080 0.000 2.233 229 I HA -0.167 4.003 4.170 -0.000 0.000 0.243 229 I C 2.504 178.653 176.117 0.053 0.000 1.093 229 I CA 1.068 62.408 61.300 0.066 0.000 1.380 229 I CB -0.629 37.396 38.000 0.042 0.000 1.067 229 I HN 0.135 nan 8.210 nan 0.000 0.413 230 E N 1.843 122.070 120.200 0.045 0.000 2.086 230 E HA -0.315 4.035 4.350 -0.000 0.000 0.200 230 E C 2.037 178.657 176.600 0.032 0.000 1.012 230 E CA 2.060 58.483 56.400 0.037 0.000 0.812 230 E CB -0.289 29.429 29.700 0.031 0.000 0.743 230 E HN 0.454 nan 8.360 nan 0.000 0.453 231 E N -0.759 119.460 120.200 0.031 0.000 2.160 231 E HA -0.270 4.080 4.350 -0.000 0.000 0.195 231 E C 2.094 178.702 176.600 0.013 0.000 0.991 231 E CA 1.095 57.506 56.400 0.018 0.000 0.810 231 E CB -0.038 29.673 29.700 0.017 0.000 0.742 231 E HN 0.022 nan 8.360 nan 0.000 0.466 232 R N -0.192 120.325 120.500 0.028 0.000 2.073 232 R HA -0.036 4.304 4.340 -0.000 0.000 0.229 232 R C 2.166 178.485 176.300 0.031 0.000 1.120 232 R CA 0.737 56.854 56.100 0.028 0.000 0.967 232 R CB -0.498 29.836 30.300 0.057 0.000 0.862 232 R HN 0.182 nan 8.270 nan 0.000 0.436 233 L N -0.362 120.886 121.223 0.041 0.000 2.083 233 L HA -0.108 4.232 4.340 -0.000 0.000 0.209 233 L C 2.138 179.026 176.870 0.029 0.000 1.083 233 L CA 1.318 56.185 54.840 0.046 0.000 0.752 233 L CB -0.720 41.374 42.059 0.058 0.000 0.899 233 L HN -0.002 nan 8.230 nan 0.000 0.433 234 V N -0.454 119.472 119.914 0.021 0.000 2.261 234 V HA -0.307 3.813 4.120 -0.000 0.000 0.246 234 V C 2.704 178.802 176.094 0.006 0.000 1.047 234 V CA 1.610 63.917 62.300 0.012 0.000 1.015 234 V CB -1.088 30.739 31.823 0.008 0.000 0.642 234 V HN 0.497 nan 8.190 nan 0.000 0.446 235 A N 0.978 123.799 122.820 0.003 0.000 1.884 235 A HA -0.281 4.039 4.320 -0.000 0.000 0.219 235 A C 2.122 179.707 177.584 0.002 0.000 1.197 235 A CA 2.621 54.657 52.037 -0.003 0.000 0.637 235 A CB -0.813 18.180 19.000 -0.011 0.000 0.827 235 A HN 0.755 nan 8.150 nan 0.000 0.450 236 I N -2.204 118.371 120.570 0.008 0.000 2.361 236 I HA -0.007 4.163 4.170 -0.000 0.000 0.251 236 I C 2.328 178.443 176.117 -0.002 0.000 1.133 236 I CA 1.573 62.876 61.300 0.005 0.000 1.413 236 I CB -0.648 37.358 38.000 0.010 0.000 1.073 236 I HN 0.169 nan 8.210 nan 0.000 0.424 237 A N 0.977 123.798 122.820 0.001 0.000 1.972 237 A HA -0.114 4.206 4.320 -0.000 0.000 0.219 237 A C 1.777 179.357 177.584 -0.006 0.000 1.169 237 A CA 1.329 53.364 52.037 -0.003 0.000 0.635 237 A CB -0.764 18.237 19.000 0.001 0.000 0.810 237 A HN 0.665 nan 8.150 nan 0.000 0.446 238 E N -0.711 119.486 120.200 -0.004 0.000 2.368 238 E HA 0.155 4.505 4.350 -0.000 0.000 0.283 238 E C 0.549 177.146 176.600 -0.005 0.000 1.476 238 E CA -0.072 56.325 56.400 -0.005 0.000 1.786 238 E CB 0.098 29.796 29.700 -0.004 0.000 1.518 238 E HN 0.733 nan 8.360 nan 0.000 0.456 239 Q N -0.212 119.584 119.800 -0.008 0.000 2.142 239 Q HA 0.026 4.366 4.340 -0.000 0.000 0.216 239 Q C -0.122 175.870 176.000 -0.013 0.000 0.708 239 Q CA -0.071 55.728 55.803 -0.007 0.000 0.879 239 Q CB 0.798 29.533 28.738 -0.006 0.000 1.261 239 Q HN 0.172 nan 8.270 nan 0.000 0.452 240 D N 0.000 120.389 120.400 -0.018 0.000 6.856 240 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 240 D CA 0.000 53.986 54.000 -0.024 0.000 0.868 240 D CB 0.000 40.780 40.800 -0.033 0.000 0.688 240 D HN 0.000 nan 8.370 nan 0.000 0.683