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 2baa_1_A DATA FIRST_RESID 1 DATA SEQUENCE SVSSIVSRAQ FDRMLLHRND GAcQAKGFYT YDAFVAAAAA FPGFGTTGSA DATA SEQUENCE DAQKREVAAF LAQTSHETTG GWATAPDGAF AWGYcFKQER GASSDYcTPS DATA SEQUENCE AQWPcAPGKR YYGRGPIQLS HNYNYGPAGR AIGVDLLANP DLVATDATVG DATA SEQUENCE FKTAIWFWMT AQPPKPSSHA VIAGQWSPSG ADRAAGRVPG FGVITNIING DATA SEQUENCE GIEcGHGQDS RVADRIGFYK RYCDILGVGY GNNLDcYSQR PFA 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.567 174.600 -0.055 0.000 1.055 1 S CA 0.000 58.173 58.200 -0.045 0.000 1.107 1 S CB 0.000 63.167 63.200 -0.055 0.000 0.593 2 V N 2.067 121.927 119.914 -0.090 0.000 2.568 2 V HA -0.107 4.013 4.120 -0.000 0.000 0.253 2 V C 2.420 178.501 176.094 -0.021 0.000 1.072 2 V CA 2.990 65.234 62.300 -0.092 0.000 1.084 2 V CB -1.059 30.650 31.823 -0.190 0.000 0.676 2 V HN 1.160 nan 8.190 nan 0.000 0.469 3 S N -1.244 114.443 115.700 -0.021 0.000 2.515 3 S HA -0.085 4.385 4.470 -0.000 0.000 0.231 3 S C 1.820 176.461 174.600 0.068 0.000 0.987 3 S CA 1.143 59.392 58.200 0.082 0.000 0.936 3 S CB -0.199 63.050 63.200 0.081 0.000 0.766 3 S HN 0.589 nan 8.310 nan 0.000 0.528 4 S N 1.952 117.667 115.700 0.025 0.000 2.481 4 S HA 0.159 4.629 4.470 -0.000 0.000 0.231 4 S C 1.755 176.368 174.600 0.022 0.000 0.996 4 S CA 0.969 59.179 58.200 0.017 0.000 0.942 4 S CB -0.418 62.783 63.200 0.001 0.000 0.768 4 S HN 0.844 nan 8.310 nan 0.000 0.520 5 I N -2.159 118.430 120.570 0.031 0.000 3.790 5 I HA 0.395 4.565 4.170 -0.000 0.000 0.305 5 I C 0.341 176.495 176.117 0.061 0.000 1.253 5 I CA 0.235 61.553 61.300 0.032 0.000 1.355 5 I CB 0.284 38.290 38.000 0.010 0.000 1.137 5 I HN 0.074 nan 8.210 nan 0.000 0.435 6 V N 3.119 123.102 119.914 0.116 0.000 2.525 6 V HA 0.509 4.629 4.120 -0.000 0.000 0.299 6 V C 0.059 176.271 176.094 0.197 0.000 1.034 6 V CA -0.297 62.094 62.300 0.151 0.000 0.863 6 V CB 1.888 33.841 31.823 0.216 0.000 0.999 6 V HN 0.519 nan 8.190 nan 0.000 0.423 7 S N 5.933 121.667 115.700 0.057 0.000 2.632 7 S HA 0.374 4.844 4.470 -0.000 0.000 0.267 7 S C 1.145 175.508 174.600 -0.396 0.000 1.276 7 S CA 0.056 58.202 58.200 -0.091 0.000 0.998 7 S CB 1.216 64.354 63.200 -0.104 0.000 0.953 7 S HN 0.943 nan 8.310 nan 0.000 0.547 8 R N 0.642 120.606 120.500 -0.894 0.000 2.091 8 R HA -0.152 4.187 4.340 -0.000 0.000 0.238 8 R C 2.276 178.331 176.300 -0.408 0.000 1.136 8 R CA 1.642 57.060 56.100 -1.136 0.000 0.959 8 R CB -1.110 28.680 30.300 -0.849 0.000 0.856 8 R HN 0.849 nan 8.270 nan 0.000 0.437 9 A N 0.701 123.368 122.820 -0.255 0.000 1.902 9 A HA -0.212 4.108 4.320 -0.000 0.000 0.217 9 A C 2.073 179.595 177.584 -0.103 0.000 1.181 9 A CA 1.531 53.483 52.037 -0.141 0.000 0.623 9 A CB -0.477 18.459 19.000 -0.106 0.000 0.818 9 A HN 0.525 nan 8.150 nan 0.000 0.443 10 Q N -1.897 117.849 119.800 -0.090 0.000 2.124 10 Q HA -0.143 4.197 4.340 -0.000 0.000 0.202 10 Q C 1.899 177.860 176.000 -0.064 0.000 0.977 10 Q CA 1.605 57.371 55.803 -0.061 0.000 0.850 10 Q CB -0.299 28.419 28.738 -0.033 0.000 0.901 10 Q HN 0.760 nan 8.270 nan 0.000 0.429 11 F N 1.845 121.667 119.950 -0.214 0.000 2.146 11 F HA -0.195 4.332 4.527 -0.001 0.000 0.298 11 F C 1.516 177.172 175.800 -0.239 0.000 1.096 11 F CA 1.399 59.255 58.000 -0.240 0.000 1.275 11 F CB 0.027 38.961 39.000 -0.110 0.000 1.008 11 F HN -0.006 nan 8.300 nan 0.000 0.480 12 D N -0.001 120.419 120.400 0.033 0.000 2.178 12 D HA -0.159 4.481 4.640 -0.000 0.000 0.202 12 D C 2.329 178.533 176.300 -0.161 0.000 0.974 12 D CA 0.886 54.844 54.000 -0.070 0.000 0.841 12 D CB -0.396 40.382 40.800 -0.036 0.000 0.953 12 D HN 0.318 nan 8.370 nan 0.000 0.478 13 R N 0.036 120.453 120.500 -0.139 0.000 2.075 13 R HA -0.036 4.304 4.340 -0.000 0.000 0.232 13 R C 2.338 178.558 176.300 -0.133 0.000 1.126 13 R CA 0.803 56.828 56.100 -0.125 0.000 0.963 13 R CB -0.052 30.199 30.300 -0.081 0.000 0.858 13 R HN 0.124 nan 8.270 nan 0.000 0.435 14 M N 0.121 119.601 119.600 -0.200 0.000 2.065 14 M HA -0.180 4.300 4.480 -0.000 0.000 0.259 14 M C 0.584 176.755 176.300 -0.214 0.000 1.071 14 M CA 1.302 56.450 55.300 -0.252 0.000 1.109 14 M CB -0.098 32.059 32.600 -0.738 0.000 1.313 14 M HN 0.047 nan 8.290 nan 0.000 0.408 15 L N 0.982 121.953 121.223 -0.421 0.000 2.865 15 L HA 0.174 4.514 4.340 -0.000 0.000 0.233 15 L C 1.094 177.795 176.870 -0.282 0.000 1.320 15 L CA 0.422 55.041 54.840 -0.369 0.000 1.225 15 L CB -0.556 41.092 42.059 -0.686 0.000 1.542 15 L HN 0.299 nan 8.230 nan 0.000 0.432 16 L N -0.122 120.933 121.223 -0.281 0.000 2.042 16 L HA -0.193 4.147 4.340 -0.000 0.000 0.210 16 L C 1.464 177.968 176.870 -0.610 0.000 1.076 16 L CA 1.322 55.906 54.840 -0.428 0.000 0.749 16 L CB -0.025 41.731 42.059 -0.505 0.000 0.893 16 L HN 0.655 nan 8.230 nan 0.000 0.432 17 H N -1.141 117.645 119.070 -0.472 0.000 2.592 17 H HA 0.078 4.633 4.556 -0.000 0.000 0.279 17 H C 1.762 176.815 175.328 -0.459 0.000 1.089 17 H CA 0.023 55.669 56.048 -0.671 0.000 1.150 17 H CB 0.335 29.112 29.762 -1.640 0.000 1.575 17 H HN 0.423 nan 8.280 nan 0.000 0.547 18 R N 0.691 121.099 120.500 -0.153 0.000 2.127 18 R HA -0.084 4.256 4.340 -0.000 0.000 0.238 18 R C 0.353 176.677 176.300 0.041 0.000 1.134 18 R CA 1.399 57.504 56.100 0.007 0.000 0.975 18 R CB 0.005 30.366 30.300 0.102 0.000 0.865 18 R HN -0.022 nan 8.270 nan 0.000 0.447 19 N N 1.060 119.765 118.700 0.009 0.000 2.268 19 N HA 0.039 4.779 4.740 -0.000 0.000 0.204 19 N C -0.881 174.652 175.510 0.039 0.000 1.124 19 N CA 0.086 53.161 53.050 0.041 0.000 0.838 19 N CB 0.148 38.661 38.487 0.042 0.000 0.994 19 N HN 0.259 nan 8.380 nan 0.000 0.489 20 D N -0.659 119.759 120.400 0.030 0.000 2.382 20 D HA 0.105 4.745 4.640 -0.000 0.000 0.240 20 D C 1.621 177.981 176.300 0.100 0.000 1.146 20 D CA 0.103 54.152 54.000 0.081 0.000 0.897 20 D CB 0.699 41.565 40.800 0.110 0.000 1.197 20 D HN 0.118 nan 8.370 nan 0.000 0.432 21 G N 0.739 109.601 108.800 0.103 0.000 2.470 21 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.220 21 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.220 21 G C 1.284 176.243 174.900 0.099 0.000 1.121 21 G CA 0.829 45.981 45.100 0.087 0.000 0.766 21 G HN 0.512 nan 8.290 nan 0.000 0.553 22 A N -0.818 122.091 122.820 0.148 0.000 2.168 22 A HA 0.210 4.530 4.320 -0.000 0.000 0.215 22 A C 1.062 178.715 177.584 0.116 0.000 1.152 22 A CA 0.289 52.411 52.037 0.142 0.000 0.716 22 A CB -0.350 18.768 19.000 0.195 0.000 0.794 22 A HN 0.327 nan 8.150 nan 0.000 0.465 23 c N 0.050 118.710 118.600 0.101 0.000 2.369 23 c HA 0.280 4.850 4.570 -0.000 0.000 0.358 23 c C 1.952 176.039 174.090 -0.004 0.000 1.274 23 c CA -0.162 56.163 56.329 -0.007 0.000 1.935 23 c CB 0.542 43.053 42.510 0.001 0.000 2.431 23 c HN 0.786 nan 8.230 nan 0.000 0.545 24 Q N 2.933 122.719 119.800 -0.023 0.000 2.112 24 Q HA -0.195 4.145 4.340 -0.000 0.000 0.206 24 Q C 1.674 177.682 176.000 0.013 0.000 0.987 24 Q CA 2.270 58.104 55.803 0.052 0.000 0.858 24 Q CB -0.021 28.830 28.738 0.188 0.000 0.905 24 Q HN 0.911 nan 8.270 nan 0.000 0.420 25 A N 0.909 123.735 122.820 0.010 0.000 2.411 25 A HA 0.109 4.429 4.320 -0.000 0.000 0.251 25 A C 0.238 177.853 177.584 0.053 0.000 1.317 25 A CA -0.307 51.718 52.037 -0.018 0.000 0.904 25 A CB -0.277 18.717 19.000 -0.009 0.000 0.993 25 A HN 0.320 nan 8.150 nan 0.000 0.504 26 K N 0.556 120.991 120.400 0.058 0.000 2.477 26 K HA 0.122 4.442 4.320 -0.000 0.000 0.275 26 K C 1.206 177.863 176.600 0.094 0.000 1.054 26 K CA 1.121 57.455 56.287 0.078 0.000 1.135 26 K CB -0.326 32.210 32.500 0.060 0.000 0.854 26 K HN 0.908 nan 8.250 nan 0.000 0.484 27 G N 4.111 112.982 108.800 0.118 0.000 2.184 27 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.264 27 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.264 27 G C 0.330 175.326 174.900 0.159 0.000 0.975 27 G CA 0.351 45.525 45.100 0.123 0.000 0.642 27 G HN 0.704 nan 8.290 nan 0.000 0.536 28 F N 0.688 120.608 119.950 -0.050 0.000 2.219 28 F HA 0.401 4.928 4.527 -0.000 0.000 0.294 28 F C 1.057 176.838 175.800 -0.031 0.000 1.086 28 F CA 0.095 58.009 58.000 -0.143 0.000 1.330 28 F CB 0.088 38.845 39.000 -0.405 0.000 1.047 28 F HN 0.132 nan 8.300 nan 0.000 0.495 29 Y N 1.614 122.010 120.300 0.160 0.000 2.477 29 Y HA 0.344 4.894 4.550 -0.000 0.000 0.349 29 Y C 0.600 176.692 175.900 0.320 0.000 0.977 29 Y CA -1.052 57.172 58.100 0.207 0.000 1.214 29 Y CB -0.071 38.603 38.460 0.357 0.000 1.124 29 Y HN -0.056 nan 8.280 nan 0.000 0.521 30 T N -1.153 113.652 114.554 0.419 0.000 2.918 30 T HA 0.183 4.533 4.350 -0.000 0.000 0.286 30 T C 0.660 175.383 174.700 0.037 0.000 1.026 30 T CA -0.692 61.562 62.100 0.257 0.000 1.031 30 T CB 1.023 69.964 68.868 0.121 0.000 1.046 30 T HN 0.558 nan 8.240 nan 0.000 0.479 31 Y N 2.030 122.078 120.300 -0.421 0.000 2.165 31 Y HA -0.170 4.379 4.550 -0.001 0.000 0.286 31 Y C 1.658 177.291 175.900 -0.444 0.000 1.155 31 Y CA 2.290 59.812 58.100 -0.964 0.000 1.164 31 Y CB -0.722 37.306 38.460 -0.720 0.000 0.978 31 Y HN 0.845 nan 8.280 nan 0.000 0.513 32 D N 0.098 120.378 120.400 -0.199 0.000 2.123 32 D HA -0.210 4.430 4.640 -0.000 0.000 0.196 32 D C 2.271 178.445 176.300 -0.210 0.000 0.992 32 D CA 1.711 55.594 54.000 -0.195 0.000 0.833 32 D CB -0.408 40.361 40.800 -0.051 0.000 0.954 32 D HN 0.465 nan 8.370 nan 0.000 0.455 33 A N 0.061 122.820 122.820 -0.102 0.000 1.930 33 A HA -0.116 4.203 4.320 -0.000 0.000 0.217 33 A C 1.937 179.431 177.584 -0.150 0.000 1.175 33 A CA 0.772 52.809 52.037 0.001 0.000 0.627 33 A CB -0.862 18.264 19.000 0.210 0.000 0.815 33 A HN 0.279 nan 8.150 nan 0.000 0.443 34 F N 0.737 120.255 119.950 -0.720 0.000 2.075 34 F HA -0.146 4.381 4.527 -0.001 0.000 0.297 34 F C 2.240 177.640 175.800 -0.667 0.000 1.113 34 F CA 1.960 59.269 58.000 -1.152 0.000 1.218 34 F CB -0.508 37.767 39.000 -1.208 0.000 0.984 34 F HN 0.021 nan 8.300 nan 0.000 0.472 35 V N 0.564 120.063 119.914 -0.690 0.000 2.343 35 V HA -0.294 3.826 4.120 -0.000 0.000 0.247 35 V C 2.747 178.600 176.094 -0.402 0.000 1.051 35 V CA 1.827 63.752 62.300 -0.625 0.000 1.036 35 V CB -1.515 29.935 31.823 -0.622 0.000 0.654 35 V HN 0.500 nan 8.190 nan 0.000 0.451 36 A N -0.212 122.434 122.820 -0.289 0.000 1.933 36 A HA -0.083 4.236 4.320 -0.000 0.000 0.218 36 A C 2.402 179.899 177.584 -0.146 0.000 1.175 36 A CA 1.992 53.926 52.037 -0.171 0.000 0.628 36 A CB -0.689 18.249 19.000 -0.104 0.000 0.814 36 A HN 0.562 nan 8.150 nan 0.000 0.444 37 A N -0.123 122.600 122.820 -0.161 0.000 1.898 37 A HA 0.204 4.523 4.320 -0.000 0.000 0.216 37 A C 2.492 180.013 177.584 -0.106 0.000 1.181 37 A CA 1.924 53.921 52.037 -0.066 0.000 0.620 37 A CB -0.999 18.005 19.000 0.006 0.000 0.819 37 A HN 1.049 nan 8.150 nan 0.000 0.442 38 A N -0.224 122.394 122.820 -0.337 0.000 1.972 38 A HA 0.196 4.515 4.320 -0.000 0.000 0.219 38 A C 2.267 179.812 177.584 -0.065 0.000 1.169 38 A CA 1.800 53.683 52.037 -0.256 0.000 0.635 38 A CB -0.769 18.010 19.000 -0.368 0.000 0.810 38 A HN 1.099 nan 8.150 nan 0.000 0.446 39 A N -0.743 122.008 122.820 -0.114 0.000 2.235 39 A HA 0.460 4.780 4.320 -0.000 0.000 0.208 39 A C 1.959 179.486 177.584 -0.096 0.000 1.172 39 A CA 1.045 53.034 52.037 -0.081 0.000 0.786 39 A CB -0.599 18.344 19.000 -0.096 0.000 0.804 39 A HN 0.906 nan 8.150 nan 0.000 0.479 40 A N -1.227 121.518 122.820 -0.125 0.000 2.206 40 A HA 0.392 4.712 4.320 -0.000 0.000 0.211 40 A C 0.123 177.361 177.584 -0.577 0.000 1.158 40 A CA 0.346 52.180 52.037 -0.339 0.000 0.761 40 A CB -0.336 18.387 19.000 -0.461 0.000 0.801 40 A HN 0.371 nan 8.150 nan 0.000 0.473 41 F N 1.055 120.964 119.950 -0.069 0.000 2.691 41 F HA 0.311 4.837 4.527 -0.001 0.000 0.371 41 F C -2.379 173.404 175.800 -0.027 0.000 1.159 41 F CA -2.736 55.234 58.000 -0.050 0.000 1.174 41 F CB 1.441 40.388 39.000 -0.090 0.000 1.419 41 F HN -0.020 nan 8.300 nan 0.000 0.514 42 P HA 0.207 nan 4.420 nan 0.000 0.265 42 P C 0.794 178.135 177.300 0.068 0.000 1.193 42 P CA 0.991 64.120 63.100 0.048 0.000 0.765 42 P CB 1.510 33.218 31.700 0.013 0.000 0.823 43 G N 2.787 111.627 108.800 0.068 0.000 2.349 43 G HA2 -0.258 3.701 3.960 -0.000 0.000 0.213 43 G HA3 -0.258 3.701 3.960 -0.000 0.000 0.213 43 G C -0.158 174.784 174.900 0.070 0.000 1.044 43 G CA -0.231 44.912 45.100 0.072 0.000 0.633 43 G HN 0.556 nan 8.290 nan 0.000 0.506 44 F N 3.104 123.000 119.950 -0.090 0.000 2.502 44 F HA 0.447 4.974 4.527 0.001 0.000 0.371 44 F C 1.416 177.198 175.800 -0.030 0.000 1.083 44 F CA 0.953 58.903 58.000 -0.083 0.000 1.174 44 F CB 0.603 39.506 39.000 -0.161 0.000 1.096 44 F HN 1.358 nan 8.300 nan 0.000 0.545 45 G N 3.798 112.279 108.800 -0.532 0.000 2.153 45 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.252 45 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.252 45 G C 0.615 175.422 174.900 -0.155 0.000 0.994 45 G CA 0.467 45.288 45.100 -0.466 0.000 0.698 45 G HN 1.099 nan 8.290 nan 0.000 0.521 46 T N -0.436 114.094 114.554 -0.041 0.000 3.475 46 T HA 0.445 4.795 4.350 -0.000 0.000 0.310 46 T C 0.368 175.098 174.700 0.049 0.000 0.963 46 T CA 1.074 63.174 62.100 0.001 0.000 0.985 46 T CB 0.215 69.083 68.868 0.000 0.000 1.198 46 T HN 0.342 nan 8.240 nan 0.000 0.508 47 T N 1.167 115.773 114.554 0.087 0.000 2.823 47 T HA 0.697 5.047 4.350 -0.000 0.000 0.279 47 T C 0.535 175.271 174.700 0.060 0.000 0.998 47 T CA 0.266 62.428 62.100 0.102 0.000 0.994 47 T CB 1.356 70.338 68.868 0.190 0.000 0.960 47 T HN 0.714 nan 8.240 nan 0.000 0.448 48 G N 2.547 111.373 108.800 0.044 0.000 2.632 48 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.224 48 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.224 48 G C 0.114 175.031 174.900 0.029 0.000 1.341 48 G CA -0.398 44.722 45.100 0.033 0.000 0.880 48 G HN 1.465 nan 8.290 nan 0.000 0.566 49 S N 0.109 115.826 115.700 0.028 0.000 2.576 49 S HA 0.573 5.043 4.470 -0.000 0.000 0.272 49 S C 1.890 176.504 174.600 0.023 0.000 1.352 49 S CA 0.789 59.003 58.200 0.023 0.000 1.021 49 S CB 1.360 64.574 63.200 0.024 0.000 0.887 49 S HN 2.370 nan 8.310 nan 0.000 0.542 50 A N 1.394 124.224 122.820 0.016 0.000 1.940 50 A HA -0.105 4.215 4.320 -0.000 0.000 0.219 50 A C 1.800 179.395 177.584 0.018 0.000 1.176 50 A CA 1.860 53.905 52.037 0.013 0.000 0.631 50 A CB -1.177 17.827 19.000 0.007 0.000 0.814 50 A HN 0.896 nan 8.150 nan 0.000 0.446 51 D N -0.111 120.301 120.400 0.020 0.000 2.123 51 D HA -0.058 4.582 4.640 -0.000 0.000 0.196 51 D C 2.222 178.553 176.300 0.052 0.000 0.992 51 D CA 1.587 55.603 54.000 0.027 0.000 0.833 51 D CB -0.312 40.502 40.800 0.023 0.000 0.954 51 D HN 0.420 nan 8.370 nan 0.000 0.455 52 A N 0.337 123.191 122.820 0.057 0.000 1.930 52 A HA -0.189 4.131 4.320 -0.000 0.000 0.217 52 A C 2.087 179.718 177.584 0.078 0.000 1.175 52 A CA 1.251 53.336 52.037 0.081 0.000 0.627 52 A CB -0.512 18.528 19.000 0.067 0.000 0.815 52 A HN 0.217 nan 8.150 nan 0.000 0.443 53 Q N -0.098 119.728 119.800 0.044 0.000 2.096 53 Q HA -0.183 4.157 4.340 -0.000 0.000 0.204 53 Q C 2.017 178.024 176.000 0.012 0.000 0.982 53 Q CA 1.763 57.573 55.803 0.012 0.000 0.850 53 Q CB -0.195 28.541 28.738 -0.003 0.000 0.901 53 Q HN 0.612 nan 8.270 nan 0.000 0.422 54 K N 0.359 120.780 120.400 0.034 0.000 2.057 54 K HA -0.068 4.252 4.320 -0.000 0.000 0.206 54 K C 2.090 178.745 176.600 0.093 0.000 1.050 54 K CA 0.697 57.011 56.287 0.044 0.000 0.935 54 K CB -0.120 32.400 32.500 0.033 0.000 0.715 54 K HN 0.126 nan 8.250 nan 0.000 0.439 55 R N 1.129 121.709 120.500 0.133 0.000 2.120 55 R HA -0.160 4.180 4.340 -0.000 0.000 0.234 55 R C 2.280 178.774 176.300 0.323 0.000 1.123 55 R CA 1.303 57.552 56.100 0.248 0.000 0.975 55 R CB -0.052 30.413 30.300 0.275 0.000 0.866 55 R HN 0.348 nan 8.270 nan 0.000 0.446 56 E N 0.507 120.842 120.200 0.226 0.000 2.028 56 E HA -0.163 4.186 4.350 -0.000 0.000 0.191 56 E C 1.949 178.628 176.600 0.132 0.000 0.988 56 E CA 1.522 58.070 56.400 0.246 0.000 0.799 56 E CB 0.007 29.777 29.700 0.117 0.000 0.755 56 E HN 0.193 nan 8.360 nan 0.000 0.447 57 V N -0.107 119.817 119.914 0.017 0.000 2.548 57 V HA -0.061 4.059 4.120 -0.000 0.000 0.249 57 V C 2.169 178.400 176.094 0.228 0.000 1.055 57 V CA 1.818 64.179 62.300 0.100 0.000 1.065 57 V CB -0.464 31.428 31.823 0.116 0.000 0.681 57 V HN 0.378 nan 8.190 nan 0.000 0.462 58 A N 0.607 123.564 122.820 0.228 0.000 1.902 58 A HA 0.021 4.341 4.320 -0.000 0.000 0.217 58 A C 2.529 180.405 177.584 0.487 0.000 1.181 58 A CA 2.467 54.692 52.037 0.314 0.000 0.623 58 A CB -1.177 17.955 19.000 0.220 0.000 0.818 58 A HN 1.037 nan 8.150 nan 0.000 0.443 59 A N -1.224 121.923 122.820 0.545 0.000 1.898 59 A HA 0.021 4.341 4.320 -0.000 0.000 0.216 59 A C 2.052 179.863 177.584 0.378 0.000 1.181 59 A CA 1.508 53.915 52.037 0.616 0.000 0.620 59 A CB -0.732 18.715 19.000 0.745 0.000 0.819 59 A HN 0.704 nan 8.150 nan 0.000 0.442 60 F N 0.375 120.190 119.950 -0.225 0.000 2.069 60 F HA -0.190 4.337 4.527 -0.000 0.000 0.298 60 F C 1.811 177.575 175.800 -0.060 0.000 1.113 60 F CA 1.697 59.281 58.000 -0.693 0.000 1.214 60 F CB -0.245 38.380 39.000 -0.625 0.000 0.978 60 F HN 0.141 nan 8.300 nan 0.000 0.474 61 L N 0.517 121.814 121.223 0.124 0.000 2.093 61 L HA -0.073 4.266 4.340 -0.000 0.000 0.208 61 L C 2.729 179.742 176.870 0.238 0.000 1.085 61 L CA 1.748 56.639 54.840 0.084 0.000 0.755 61 L CB -2.069 39.952 42.059 -0.065 0.000 0.904 61 L HN 0.315 nan 8.230 nan 0.000 0.435 62 A N -1.274 121.769 122.820 0.372 0.000 1.877 62 A HA -0.211 4.109 4.320 -0.000 0.000 0.216 62 A C 2.176 179.844 177.584 0.139 0.000 1.186 62 A CA 1.305 53.480 52.037 0.229 0.000 0.620 62 A CB -0.340 18.858 19.000 0.331 0.000 0.822 62 A HN 0.446 nan 8.150 nan 0.000 0.443 63 Q N -0.496 119.420 119.800 0.193 0.000 2.079 63 Q HA -0.123 4.217 4.340 -0.000 0.000 0.200 63 Q C 2.386 178.377 176.000 -0.016 0.000 0.974 63 Q CA 2.171 58.062 55.803 0.147 0.000 0.840 63 Q CB -0.870 28.017 28.738 0.248 0.000 0.898 63 Q HN 0.875 nan 8.270 nan 0.000 0.430 64 T N -1.910 112.520 114.554 -0.206 0.000 2.951 64 T HA 0.018 4.367 4.350 -0.000 0.000 0.268 64 T C 2.152 176.618 174.700 -0.389 0.000 1.073 64 T CA 1.188 63.076 62.100 -0.352 0.000 1.134 64 T CB -0.115 68.418 68.868 -0.559 0.000 0.884 64 T HN -0.009 nan 8.240 nan 0.000 0.479 65 S N 1.020 116.551 115.700 -0.282 0.000 2.368 65 S HA -0.116 4.354 4.470 -0.000 0.000 0.225 65 S C 1.830 176.169 174.600 -0.435 0.000 1.030 65 S CA 1.428 59.339 58.200 -0.481 0.000 0.999 65 S CB -0.546 62.073 63.200 -0.967 0.000 0.844 65 S HN 0.840 nan 8.310 nan 0.000 0.459 66 H N 1.629 120.534 119.070 -0.274 0.000 2.387 66 H HA 0.007 4.563 4.556 -0.000 0.000 0.299 66 H C 1.839 177.209 175.328 0.070 0.000 1.090 66 H CA 1.563 57.692 56.048 0.134 0.000 1.332 66 H CB 0.003 29.898 29.762 0.223 0.000 1.386 66 H HN 0.182 nan 8.280 nan 0.000 0.516 67 E N -0.380 119.770 120.200 -0.083 0.000 2.347 67 E HA -0.067 4.283 4.350 -0.000 0.000 0.196 67 E C 1.278 177.807 176.600 -0.119 0.000 1.008 67 E CA 1.371 57.688 56.400 -0.138 0.000 0.852 67 E CB -0.009 29.615 29.700 -0.127 0.000 0.783 67 E HN 0.733 nan 8.360 nan 0.000 0.505 68 T N -2.815 111.679 114.554 -0.101 0.000 3.231 68 T HA 0.121 4.470 4.350 -0.000 0.000 0.292 68 T C 0.561 175.423 174.700 0.269 0.000 1.001 68 T CA -0.365 61.779 62.100 0.073 0.000 0.920 68 T CB 0.231 69.008 68.868 -0.152 0.000 1.140 68 T HN -0.164 nan 8.240 nan 0.000 0.525 69 T N 0.805 115.506 114.554 0.244 0.000 2.919 69 T HA 0.498 4.848 4.350 -0.000 0.000 0.302 69 T C 1.221 176.210 174.700 0.482 0.000 1.031 69 T CA 0.323 62.655 62.100 0.387 0.000 1.127 69 T CB 0.527 69.702 68.868 0.512 0.000 0.952 69 T HN 0.443 nan 8.240 nan 0.000 0.540 70 G N 2.875 111.932 108.800 0.428 0.000 3.519 70 G HA2 0.462 4.422 3.960 -0.000 0.000 0.269 70 G HA3 0.462 4.422 3.960 -0.000 0.000 0.269 70 G C 0.639 175.743 174.900 0.339 0.000 1.028 70 G CA 0.038 45.375 45.100 0.394 0.000 0.809 70 G HN 0.965 nan 8.290 nan 0.000 0.521 71 G N -0.064 108.876 108.800 0.233 0.000 2.621 71 G HA2 0.486 4.446 3.960 -0.000 0.000 0.271 71 G HA3 0.486 4.446 3.960 -0.000 0.000 0.271 71 G C -0.419 174.498 174.900 0.028 0.000 1.236 71 G CA -0.641 44.330 45.100 -0.215 0.000 0.958 71 G HN 0.511 nan 8.290 nan 0.000 0.512 72 W N -3.329 117.755 121.300 -0.361 0.000 3.075 72 W HA 0.631 5.291 4.660 0.000 0.000 0.334 72 W C 0.740 177.105 176.519 -0.256 0.000 1.243 72 W CA -0.542 56.651 57.345 -0.253 0.000 1.170 72 W CB 1.259 30.574 29.460 -0.242 0.000 1.452 72 W HN 0.753 nan 8.180 nan 0.000 0.572 73 A N 0.671 123.462 122.820 -0.047 0.000 1.927 73 A HA -0.179 4.141 4.320 -0.000 0.000 0.220 73 A C 1.624 179.074 177.584 -0.223 0.000 1.185 73 A CA 2.792 54.744 52.037 -0.142 0.000 0.639 73 A CB -1.519 17.457 19.000 -0.040 0.000 0.820 73 A HN 0.903 nan 8.150 nan 0.000 0.451 74 T N -2.552 111.903 114.554 -0.164 0.000 3.223 74 T HA 0.637 4.987 4.350 -0.000 0.000 0.259 74 T C 0.453 174.870 174.700 -0.472 0.000 1.015 74 T CA 0.208 62.196 62.100 -0.186 0.000 0.908 74 T CB -0.384 68.501 68.868 0.028 0.000 1.054 74 T HN 0.670 nan 8.240 nan 0.000 0.567 75 A N 2.689 124.803 122.820 -1.176 0.000 2.483 75 A HA 0.517 4.837 4.320 -0.000 0.000 0.238 75 A C -2.325 174.903 177.584 -0.593 0.000 1.070 75 A CA -1.332 49.733 52.037 -1.619 0.000 0.770 75 A CB -0.267 17.248 19.000 -2.474 0.000 1.008 75 A HN 0.305 nan 8.150 nan 0.000 0.497 76 P HA 0.173 nan 4.420 nan 0.000 0.267 76 P C -0.440 176.959 177.300 0.164 0.000 1.209 76 P CA 0.345 63.453 63.100 0.014 0.000 0.763 76 P CB 0.322 32.072 31.700 0.084 0.000 0.816 77 D N 1.147 121.609 120.400 0.105 0.000 3.070 77 D HA -0.141 4.499 4.640 -0.000 0.000 0.210 77 D C 0.671 177.008 176.300 0.062 0.000 1.103 77 D CA 1.801 55.873 54.000 0.120 0.000 0.980 77 D CB -1.574 39.350 40.800 0.207 0.000 1.100 77 D HN 0.853 nan 8.370 nan 0.000 0.423 78 G N -0.267 108.499 108.800 -0.056 0.000 2.730 78 G HA2 0.104 4.063 3.960 -0.000 0.000 0.686 78 G HA3 0.104 4.063 3.960 -0.000 0.000 0.686 78 G C 0.865 175.584 174.900 -0.301 0.000 1.343 78 G CA 0.227 45.200 45.100 -0.212 0.000 0.826 78 G HN 0.816 nan 8.290 nan 0.000 0.582 79 A N -0.162 122.263 122.820 -0.658 0.000 2.178 79 A HA 0.312 4.632 4.320 -0.000 0.000 0.218 79 A C 1.546 178.694 177.584 -0.726 0.000 1.157 79 A CA 2.198 53.788 52.037 -0.745 0.000 0.689 79 A CB -0.373 18.073 19.000 -0.923 0.000 0.787 79 A HN 1.091 nan 8.150 nan 0.000 0.465 80 F N -1.263 118.502 119.950 -0.308 0.000 2.645 80 F HA 0.451 4.978 4.527 0.000 0.000 0.300 80 F C 1.658 177.485 175.800 0.046 0.000 1.115 80 F CA -0.175 57.458 58.000 -0.612 0.000 1.355 80 F CB -0.185 38.458 39.000 -0.595 0.000 1.026 80 F HN 0.204 nan 8.300 nan 0.000 0.536 81 A N -2.119 120.873 122.820 0.286 0.000 2.470 81 A HA 0.213 4.533 4.320 -0.000 0.000 0.251 81 A C 0.480 178.165 177.584 0.169 0.000 1.245 81 A CA -0.260 51.936 52.037 0.265 0.000 0.932 81 A CB -0.528 18.565 19.000 0.156 0.000 1.037 81 A HN 0.426 nan 8.150 nan 0.000 0.522 82 W N 0.462 121.943 121.300 0.303 0.000 2.862 82 W HA 0.450 5.110 4.660 -0.000 0.000 0.426 82 W C 1.108 177.828 176.519 0.335 0.000 0.950 82 W CA -0.415 57.077 57.345 0.245 0.000 2.150 82 W CB 0.198 29.696 29.460 0.064 0.000 1.161 82 W HN 0.337 nan 8.180 nan 0.000 0.696 83 G N -1.212 107.899 108.800 0.517 0.000 2.634 83 G HA2 0.171 4.131 3.960 -0.000 0.000 0.255 83 G HA3 0.171 4.131 3.960 -0.000 0.000 0.255 83 G C -0.525 174.530 174.900 0.257 0.000 1.205 83 G CA -0.146 45.107 45.100 0.254 0.000 0.884 83 G HN 0.320 nan 8.290 nan 0.000 0.549 84 Y N -2.141 118.120 120.300 -0.065 0.000 3.589 84 Y HA -0.221 4.329 4.550 -0.000 0.000 0.218 84 Y C 1.988 177.965 175.900 0.128 0.000 1.234 84 Y CA 0.273 58.329 58.100 -0.074 0.000 1.576 84 Y CB -1.773 36.514 38.460 -0.288 0.000 1.487 84 Y HN 0.565 nan 8.280 nan 0.000 0.616 85 c N -0.305 118.353 118.600 0.095 0.000 2.594 85 c HA 0.340 4.909 4.570 -0.000 0.000 0.265 85 c C 0.614 174.457 174.090 -0.411 0.000 1.351 85 c CA 0.113 56.345 56.329 -0.161 0.000 1.744 85 c CB -1.011 41.334 42.510 -0.276 0.000 1.890 85 c HN 0.268 nan 8.230 nan 0.000 0.551 86 F N 0.412 120.493 119.950 0.218 0.000 2.588 86 F HA 0.399 4.925 4.527 -0.001 0.000 0.314 86 F C 0.713 176.609 175.800 0.160 0.000 1.069 86 F CA -0.819 57.258 58.000 0.128 0.000 0.931 86 F CB 1.296 40.331 39.000 0.058 0.000 1.260 86 F HN -0.009 nan 8.300 nan 0.000 0.465 87 K N 0.200 120.740 120.400 0.233 0.000 2.440 87 K HA 0.292 4.612 4.320 -0.000 0.000 0.207 87 K C -0.584 176.048 176.600 0.053 0.000 1.112 87 K CA -0.028 56.318 56.287 0.099 0.000 1.036 87 K CB 0.969 33.282 32.500 -0.312 0.000 0.935 87 K HN 0.755 nan 8.250 nan 0.000 0.564 88 Q N -0.072 119.765 119.800 0.061 0.000 2.435 88 Q HA 0.216 4.556 4.340 -0.000 0.000 0.282 88 Q C -0.364 175.598 176.000 -0.064 0.000 1.020 88 Q CA -0.715 55.112 55.803 0.040 0.000 0.820 88 Q CB 1.489 30.278 28.738 0.084 0.000 1.436 88 Q HN 0.049 nan 8.270 nan 0.000 0.395 89 E N 1.130 121.276 120.200 -0.091 0.000 2.136 89 E HA -0.358 3.992 4.350 -0.000 0.000 0.202 89 E C 1.038 177.471 176.600 -0.279 0.000 1.019 89 E CA 2.370 58.653 56.400 -0.194 0.000 0.819 89 E CB 0.129 29.735 29.700 -0.157 0.000 0.739 89 E HN 0.772 nan 8.360 nan 0.000 0.458 90 R N -2.907 117.369 120.500 -0.374 0.000 1.227 90 R HA -0.281 4.059 4.340 -0.000 0.000 0.022 90 R C 1.762 177.915 176.300 -0.246 0.000 0.961 90 R CA 1.961 57.882 56.100 -0.299 0.000 1.953 90 R CB -2.062 28.118 30.300 -0.200 0.000 0.169 90 R HN 0.382 nan 8.270 nan 0.000 0.722 91 G N 0.473 109.160 108.800 -0.187 0.000 2.653 91 G HA2 0.232 4.192 3.960 -0.000 0.000 0.212 91 G HA3 0.232 4.192 3.960 -0.000 0.000 0.212 91 G C 0.371 175.208 174.900 -0.104 0.000 1.138 91 G CA 0.669 45.691 45.100 -0.130 0.000 0.782 91 G HN 0.753 nan 8.290 nan 0.000 0.535 92 A N 0.369 123.114 122.820 -0.126 0.000 2.440 92 A HA 0.527 4.847 4.320 -0.000 0.000 0.251 92 A C 1.606 179.176 177.584 -0.023 0.000 1.089 92 A CA 0.518 52.540 52.037 -0.025 0.000 0.779 92 A CB 0.595 19.642 19.000 0.077 0.000 1.022 92 A HN 0.564 nan 8.150 nan 0.000 0.492 93 S N 1.922 117.620 115.700 -0.004 0.000 2.398 93 S HA 0.057 4.527 4.470 -0.000 0.000 0.220 93 S C 1.331 175.934 174.600 0.004 0.000 1.046 93 S CA 0.743 58.934 58.200 -0.015 0.000 0.953 93 S CB -0.798 62.385 63.200 -0.028 0.000 0.856 93 S HN 0.987 nan 8.310 nan 0.000 0.506 94 S N 2.630 118.305 115.700 -0.043 0.000 2.549 94 S HA -0.004 4.466 4.470 -0.000 0.000 0.278 94 S C 0.754 175.401 174.600 0.078 0.000 1.344 94 S CA 0.506 58.653 58.200 -0.089 0.000 1.025 94 S CB 0.241 63.199 63.200 -0.403 0.000 0.851 94 S HN 0.652 nan 8.310 nan 0.000 0.530 95 D N 1.194 121.632 120.400 0.063 0.000 2.349 95 D HA -0.040 4.600 4.640 -0.000 0.000 0.214 95 D C 0.093 176.558 176.300 0.275 0.000 1.063 95 D CA 0.005 54.093 54.000 0.148 0.000 0.847 95 D CB -0.657 40.187 40.800 0.073 0.000 0.933 95 D HN 0.683 nan 8.370 nan 0.000 0.513 96 Y N -0.470 119.879 120.300 0.083 0.000 3.491 96 Y HA -0.300 4.250 4.550 -0.000 0.000 0.215 96 Y C 0.493 176.530 175.900 0.228 0.000 1.219 96 Y CA 0.222 58.376 58.100 0.090 0.000 1.485 96 Y CB -2.394 35.989 38.460 -0.129 0.000 1.450 96 Y HN 0.342 nan 8.280 nan 0.000 0.603 97 c N 1.028 119.815 118.600 0.312 0.000 2.295 97 c HA 0.727 5.297 4.570 -0.000 0.000 0.331 97 c C 0.691 174.914 174.090 0.222 0.000 1.280 97 c CA 0.059 56.551 56.329 0.271 0.000 1.746 97 c CB 0.580 43.241 42.510 0.251 0.000 2.328 97 c HN 0.386 nan 8.230 nan 0.000 0.521 98 T N 8.336 123.032 114.554 0.237 0.000 2.864 98 T HA 0.381 4.731 4.350 -0.000 0.000 0.310 98 T C -2.602 172.196 174.700 0.164 0.000 1.040 98 T CA -0.396 61.831 62.100 0.210 0.000 0.977 98 T CB 1.245 70.281 68.868 0.280 0.000 0.976 98 T HN 0.592 nan 8.240 nan 0.000 0.459 99 P HA 0.142 nan 4.420 nan 0.000 0.261 99 P C -0.697 176.655 177.300 0.086 0.000 1.173 99 P CA 0.236 63.391 63.100 0.091 0.000 0.760 99 P CB 0.431 32.171 31.700 0.067 0.000 0.783 100 S N 2.004 117.753 115.700 0.082 0.000 2.543 100 S HA 0.588 5.057 4.470 -0.000 0.000 0.271 100 S C 0.577 175.193 174.600 0.028 0.000 1.148 100 S CA -0.124 58.119 58.200 0.072 0.000 0.914 100 S CB 1.116 64.408 63.200 0.154 0.000 1.096 100 S HN 0.294 nan 8.310 nan 0.000 0.471 101 A N 3.032 125.841 122.820 -0.017 0.000 2.072 101 A HA 0.126 4.446 4.320 -0.000 0.000 0.216 101 A C 1.671 179.176 177.584 -0.132 0.000 1.156 101 A CA 0.961 52.965 52.037 -0.055 0.000 0.701 101 A CB -0.385 18.579 19.000 -0.059 0.000 0.816 101 A HN 0.708 nan 8.150 nan 0.000 0.458 102 Q N -1.723 117.949 119.800 -0.214 0.000 2.204 102 Q HA 0.046 4.386 4.340 -0.000 0.000 0.198 102 Q C -0.214 175.374 176.000 -0.687 0.000 0.946 102 Q CA 0.906 56.383 55.803 -0.543 0.000 0.859 102 Q CB -0.018 28.342 28.738 -0.630 0.000 0.946 102 Q HN 0.815 nan 8.270 nan 0.000 0.474 103 W N 0.706 122.019 121.300 0.022 0.000 1.809 103 W HA 0.396 5.055 4.660 -0.001 0.000 0.298 103 W C -2.398 174.109 176.519 -0.020 0.000 0.905 103 W CA -2.137 55.212 57.345 0.007 0.000 1.872 103 W CB 1.114 30.591 29.460 0.029 0.000 2.092 103 W HN -0.139 nan 8.180 nan 0.000 0.403 104 P HA 0.024 nan 4.420 nan 0.000 0.271 104 P C 0.163 177.513 177.300 0.084 0.000 1.216 104 P CA -0.022 63.136 63.100 0.096 0.000 0.771 104 P CB 0.575 32.312 31.700 0.062 0.000 0.864 105 c N 3.208 121.857 118.600 0.082 0.000 2.642 105 c HA 0.393 4.963 4.570 -0.000 0.000 0.420 105 c C 1.224 175.413 174.090 0.166 0.000 1.349 105 c CA -0.282 56.131 56.329 0.140 0.000 1.821 105 c CB -0.828 41.798 42.510 0.194 0.000 2.637 105 c HN 0.573 nan 8.230 nan 0.000 0.605 106 A N 5.159 128.118 122.820 0.231 0.000 2.331 106 A HA 0.591 4.911 4.320 -0.000 0.000 0.283 106 A C -2.279 175.357 177.584 0.086 0.000 1.142 106 A CA -1.092 51.024 52.037 0.132 0.000 0.812 106 A CB -0.140 18.928 19.000 0.114 0.000 1.074 106 A HN 0.730 nan 8.150 nan 0.000 0.497 107 P HA 0.274 nan 4.420 nan 0.000 0.263 107 P C 1.044 178.347 177.300 0.005 0.000 1.195 107 P CA 1.756 64.875 63.100 0.032 0.000 0.762 107 P CB 0.709 32.425 31.700 0.026 0.000 0.799 108 G N 1.464 110.262 108.800 -0.003 0.000 2.179 108 G HA2 -0.221 3.738 3.960 -0.000 0.000 0.260 108 G HA3 -0.221 3.738 3.960 -0.000 0.000 0.260 108 G C 0.236 175.086 174.900 -0.082 0.000 0.977 108 G CA -0.056 45.027 45.100 -0.029 0.000 0.641 108 G HN 0.457 nan 8.290 nan 0.000 0.533 109 K N 0.549 120.874 120.400 -0.125 0.000 2.118 109 K HA 0.654 4.974 4.320 -0.000 0.000 0.264 109 K C 0.741 177.065 176.600 -0.459 0.000 1.000 109 K CA -0.406 55.694 56.287 -0.313 0.000 0.929 109 K CB 0.782 33.066 32.500 -0.361 0.000 1.021 109 K HN 0.445 nan 8.250 nan 0.000 0.463 110 R N 1.470 121.590 120.500 -0.634 0.000 2.562 110 R HA 0.315 4.655 4.340 -0.000 0.000 0.298 110 R C -0.543 175.111 176.300 -1.076 0.000 0.961 110 R CA -0.610 55.154 56.100 -0.560 0.000 0.881 110 R CB 1.050 31.250 30.300 -0.168 0.000 1.159 110 R HN 0.489 nan 8.270 nan 0.000 0.450 111 Y N 2.402 122.479 120.300 -0.373 0.000 2.764 111 Y HA 0.140 4.690 4.550 -0.000 0.000 0.350 111 Y C -0.208 175.364 175.900 -0.547 0.000 0.982 111 Y CA -0.989 56.704 58.100 -0.678 0.000 1.431 111 Y CB -0.323 37.817 38.460 -0.533 0.000 1.326 111 Y HN 0.511 nan 8.280 nan 0.000 0.550 112 Y N -1.645 118.446 120.300 -0.349 0.000 2.240 112 Y HA 0.658 5.208 4.550 -0.000 0.000 0.341 112 Y C 1.118 176.790 175.900 -0.380 0.000 1.326 112 Y CA -2.203 55.516 58.100 -0.636 0.000 1.569 112 Y CB -0.077 38.210 38.460 -0.288 0.000 1.426 112 Y HN 0.229 nan 8.280 nan 0.000 0.587 113 G N 1.470 110.193 108.800 -0.127 0.000 2.272 113 G HA2 0.363 4.323 3.960 -0.000 0.000 0.247 113 G HA3 0.363 4.323 3.960 -0.000 0.000 0.247 113 G C -0.405 174.562 174.900 0.111 0.000 1.272 113 G CA -0.647 44.423 45.100 -0.048 0.000 0.921 113 G HN 0.639 nan 8.290 nan 0.000 0.495 114 R N 1.450 121.991 120.500 0.068 0.000 2.725 114 R HA 0.648 4.988 4.340 -0.000 0.000 0.277 114 R C 0.405 176.729 176.300 0.040 0.000 0.987 114 R CA 0.098 56.248 56.100 0.083 0.000 0.901 114 R CB 2.122 32.491 30.300 0.114 0.000 1.207 114 R HN 1.232 nan 8.270 nan 0.000 0.463 115 G N 2.455 111.311 108.800 0.092 0.000 2.750 115 G HA2 -0.218 3.741 3.960 -0.000 0.000 0.228 115 G HA3 -0.218 3.741 3.960 -0.000 0.000 0.228 115 G C -2.104 172.806 174.900 0.016 0.000 1.367 115 G CA -0.733 44.451 45.100 0.140 0.000 0.871 115 G HN 0.438 nan 8.290 nan 0.000 0.560 116 P HA 0.028 nan 4.420 nan 0.000 0.218 116 P C 1.748 178.875 177.300 -0.289 0.000 1.148 116 P CA 1.434 64.310 63.100 -0.374 0.000 0.822 116 P CB 0.108 31.611 31.700 -0.329 0.000 0.784 117 I N -1.711 118.756 120.570 -0.172 0.000 3.928 117 I HA 0.114 4.284 4.170 -0.000 0.000 0.335 117 I C -0.004 175.987 176.117 -0.211 0.000 1.325 117 I CA 0.174 61.341 61.300 -0.222 0.000 1.107 117 I CB -0.553 37.310 38.000 -0.228 0.000 1.014 117 I HN -0.205 nan 8.210 nan 0.000 0.400 118 Q N 0.755 120.468 119.800 -0.144 0.000 2.439 118 Q HA -0.213 4.127 4.340 -0.000 0.000 0.325 118 Q C -0.058 175.860 176.000 -0.138 0.000 1.372 118 Q CA 0.434 56.169 55.803 -0.113 0.000 0.909 118 Q CB -1.979 26.693 28.738 -0.110 0.000 1.167 118 Q HN 0.391 nan 8.270 nan 0.000 0.418 119 L N 0.535 121.662 121.223 -0.160 0.000 2.578 119 L HA 0.017 4.357 4.340 -0.000 0.000 0.279 119 L C 0.070 176.862 176.870 -0.129 0.000 1.227 119 L CA 1.181 55.886 54.840 -0.226 0.000 0.900 119 L CB 0.612 42.407 42.059 -0.440 0.000 1.144 119 L HN 0.284 nan 8.230 nan 0.000 0.496 120 S N 3.936 119.599 115.700 -0.062 0.000 2.588 120 S HA 0.686 5.156 4.470 -0.000 0.000 0.275 120 S C -1.524 173.081 174.600 0.008 0.000 1.130 120 S CA -0.679 57.463 58.200 -0.096 0.000 0.855 120 S CB 1.456 64.411 63.200 -0.409 0.000 1.116 120 S HN 0.805 nan 8.310 nan 0.000 0.472 121 H N 0.997 120.097 119.070 0.049 0.000 4.681 121 H HA -0.134 4.422 4.556 -0.000 0.000 0.273 121 H C 0.881 176.041 175.328 -0.280 0.000 0.577 121 H CA 0.692 56.642 56.048 -0.163 0.000 0.730 121 H CB -0.633 28.643 29.762 -0.809 0.000 0.982 121 H HN 0.972 nan 8.280 nan 0.000 0.312 122 N N 1.570 120.043 118.700 -0.379 0.000 2.137 122 N HA -0.241 4.499 4.740 -0.000 0.000 0.190 122 N C 1.717 177.062 175.510 -0.275 0.000 1.017 122 N CA 2.429 55.066 53.050 -0.688 0.000 0.859 122 N CB -0.464 37.615 38.487 -0.680 0.000 1.002 122 N HN 0.659 nan 8.380 nan 0.000 0.428 123 Y N -1.321 118.945 120.300 -0.055 0.000 2.616 123 Y HA 0.281 4.831 4.550 -0.001 0.000 0.296 123 Y C 1.023 176.769 175.900 -0.258 0.000 1.154 123 Y CA 0.189 58.198 58.100 -0.151 0.000 1.325 123 Y CB -0.684 37.825 38.460 0.083 0.000 1.007 123 Y HN 0.127 nan 8.280 nan 0.000 0.542 124 N N -1.379 117.176 118.700 -0.242 0.000 2.482 124 N HA -0.005 4.734 4.740 -0.000 0.000 0.179 124 N C 0.894 176.249 175.510 -0.259 0.000 1.039 124 N CA 0.252 53.236 53.050 -0.110 0.000 0.884 124 N CB -0.258 38.233 38.487 0.007 0.000 1.113 124 N HN 0.140 nan 8.380 nan 0.000 0.440 125 Y N 1.480 121.585 120.300 -0.326 0.000 2.224 125 Y HA -0.064 4.486 4.550 0.000 0.000 0.289 125 Y C 2.459 178.101 175.900 -0.430 0.000 1.146 125 Y CA 1.366 59.286 58.100 -0.301 0.000 1.182 125 Y CB -0.809 37.565 38.460 -0.144 0.000 0.983 125 Y HN 0.067 nan 8.280 nan 0.000 0.524 126 G N 0.884 109.434 108.800 -0.416 0.000 2.552 126 G HA2 -0.252 3.707 3.960 -0.000 0.000 0.216 126 G HA3 -0.252 3.707 3.960 -0.000 0.000 0.216 126 G C -0.390 173.972 174.900 -0.897 0.000 1.240 126 G CA 1.246 45.986 45.100 -0.599 0.000 0.796 126 G HN 0.282 nan 8.290 nan 0.000 0.568 127 P HA -0.105 nan 4.420 nan 0.000 0.216 127 P C 2.054 178.844 177.300 -0.850 0.000 1.150 127 P CA 2.213 64.860 63.100 -0.755 0.000 0.837 127 P CB -0.256 31.203 31.700 -0.402 0.000 0.786 128 A N 0.539 122.544 122.820 -1.359 0.000 1.883 128 A HA -0.112 4.208 4.320 -0.000 0.000 0.217 128 A C 2.673 179.814 177.584 -0.738 0.000 1.186 128 A CA 2.307 53.354 52.037 -1.650 0.000 0.624 128 A CB -1.970 16.310 19.000 -1.201 0.000 0.822 128 A HN 0.315 nan 8.150 nan 0.000 0.444 129 G N -0.986 107.554 108.800 -0.433 0.000 2.402 129 G HA2 -0.239 3.720 3.960 -0.000 0.000 0.216 129 G HA3 -0.239 3.720 3.960 -0.000 0.000 0.216 129 G C 1.742 176.564 174.900 -0.130 0.000 1.162 129 G CA 0.892 45.876 45.100 -0.193 0.000 0.777 129 G HN 0.458 nan 8.290 nan 0.000 0.539 130 R N 0.874 121.297 120.500 -0.128 0.000 2.091 130 R HA -0.040 4.300 4.340 -0.000 0.000 0.238 130 R C 2.781 179.062 176.300 -0.032 0.000 1.136 130 R CA 1.651 57.743 56.100 -0.013 0.000 0.959 130 R CB -0.568 29.795 30.300 0.106 0.000 0.856 130 R HN 0.292 nan 8.270 nan 0.000 0.437 131 A N 1.529 124.284 122.820 -0.108 0.000 1.898 131 A HA -0.091 4.228 4.320 -0.000 0.000 0.216 131 A C 2.109 179.676 177.584 -0.029 0.000 1.181 131 A CA 1.443 53.466 52.037 -0.022 0.000 0.620 131 A CB -0.423 18.586 19.000 0.015 0.000 0.819 131 A HN 0.559 nan 8.150 nan 0.000 0.442 132 I N -4.628 115.904 120.570 -0.063 0.000 3.883 132 I HA 0.453 4.623 4.170 -0.000 0.000 0.326 132 I C 1.071 177.164 176.117 -0.040 0.000 1.283 132 I CA 0.586 61.866 61.300 -0.033 0.000 1.161 132 I CB -0.183 37.840 38.000 0.038 0.000 1.012 132 I HN 0.376 nan 8.210 nan 0.000 0.421 133 G N 2.380 111.158 108.800 -0.037 0.000 2.171 133 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.238 133 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.238 133 G C -0.031 174.864 174.900 -0.008 0.000 1.039 133 G CA 0.136 45.224 45.100 -0.021 0.000 0.759 133 G HN 0.920 nan 8.290 nan 0.000 0.501 134 V N -3.451 116.459 119.914 -0.008 0.000 2.971 134 V HA 0.789 4.909 4.120 -0.000 0.000 0.309 134 V C -0.368 175.735 176.094 0.015 0.000 1.130 134 V CA -1.182 61.123 62.300 0.008 0.000 0.964 134 V CB 2.324 34.157 31.823 0.017 0.000 1.029 134 V HN 0.149 nan 8.190 nan 0.000 0.427 135 D N 2.950 123.368 120.400 0.031 0.000 2.470 135 D HA 0.213 4.853 4.640 -0.000 0.000 0.226 135 D C 0.758 177.095 176.300 0.061 0.000 1.196 135 D CA -0.164 53.864 54.000 0.047 0.000 0.979 135 D CB 1.012 41.842 40.800 0.050 0.000 1.059 135 D HN 0.495 nan 8.370 nan 0.000 0.515 136 L N 3.810 125.074 121.223 0.067 0.000 2.291 136 L HA -0.065 4.275 4.340 -0.000 0.000 0.214 136 L C 1.941 178.917 176.870 0.177 0.000 1.120 136 L CA 0.586 55.506 54.840 0.132 0.000 0.799 136 L CB -0.514 41.636 42.059 0.152 0.000 0.925 136 L HN 0.442 nan 8.230 nan 0.000 0.446 137 L N -0.688 120.618 121.223 0.139 0.000 2.056 137 L HA -0.058 4.282 4.340 -0.000 0.000 0.207 137 L C 2.531 179.514 176.870 0.187 0.000 1.078 137 L CA 1.899 56.842 54.840 0.172 0.000 0.749 137 L CB -1.410 40.719 42.059 0.117 0.000 0.901 137 L HN 0.255 nan 8.230 nan 0.000 0.433 138 A N -1.253 121.633 122.820 0.110 0.000 1.970 138 A HA -0.060 4.260 4.320 -0.000 0.000 0.216 138 A C 1.183 178.784 177.584 0.028 0.000 1.170 138 A CA 1.030 53.108 52.037 0.069 0.000 0.645 138 A CB -0.272 18.759 19.000 0.051 0.000 0.816 138 A HN 0.439 nan 8.150 nan 0.000 0.447 139 N N -0.861 117.858 118.700 0.031 0.000 2.752 139 N HA 0.216 4.956 4.740 -0.000 0.000 0.260 139 N C -2.264 173.244 175.510 -0.004 0.000 1.562 139 N CA -1.826 51.219 53.050 -0.009 0.000 0.788 139 N CB 1.201 39.692 38.487 0.006 0.000 1.192 139 N HN -0.003 nan 8.380 nan 0.000 0.503 140 P HA -0.113 nan 4.420 nan 0.000 0.219 140 P C 0.377 177.649 177.300 -0.047 0.000 1.146 140 P CA 1.096 64.129 63.100 -0.111 0.000 0.808 140 P CB 0.532 31.833 31.700 -0.665 0.000 0.779 141 D N -0.394 119.933 120.400 -0.122 0.000 2.263 141 D HA -0.103 4.537 4.640 -0.000 0.000 0.208 141 D C 1.927 178.228 176.300 0.002 0.000 0.971 141 D CA 0.524 54.475 54.000 -0.081 0.000 0.867 141 D CB -0.250 40.498 40.800 -0.086 0.000 0.929 141 D HN 0.106 nan 8.370 nan 0.000 0.492 142 L N 0.870 122.114 121.223 0.035 0.000 2.187 142 L HA -0.161 4.179 4.340 -0.000 0.000 0.213 142 L C 2.203 179.142 176.870 0.116 0.000 1.100 142 L CA 1.065 55.948 54.840 0.072 0.000 0.765 142 L CB -0.174 41.928 42.059 0.071 0.000 0.904 142 L HN -0.136 nan 8.230 nan 0.000 0.437 143 V N -0.884 119.104 119.914 0.123 0.000 2.970 143 V HA -0.100 4.020 4.120 -0.000 0.000 0.260 143 V C 2.078 178.270 176.094 0.163 0.000 1.100 143 V CA 1.265 63.652 62.300 0.145 0.000 1.122 143 V CB -0.846 31.054 31.823 0.128 0.000 0.721 143 V HN 0.551 nan 8.190 nan 0.000 0.483 144 A N -0.296 122.567 122.820 0.072 0.000 2.431 144 A HA 0.215 4.535 4.320 -0.000 0.000 0.239 144 A C 1.830 179.280 177.584 -0.223 0.000 1.230 144 A CA 0.790 52.762 52.037 -0.108 0.000 0.928 144 A CB 0.006 18.928 19.000 -0.131 0.000 1.006 144 A HN 0.529 nan 8.150 nan 0.000 0.520 145 T N -4.164 110.430 114.554 0.068 0.000 2.954 145 T HA 0.165 4.515 4.350 -0.000 0.000 0.252 145 T C 0.019 174.926 174.700 0.345 0.000 0.983 145 T CA 0.349 62.523 62.100 0.124 0.000 0.941 145 T CB 0.172 69.074 68.868 0.056 0.000 1.141 145 T HN 0.154 nan 8.240 nan 0.000 0.500 146 D N 1.060 121.662 120.400 0.337 0.000 2.440 146 D HA 0.614 5.254 4.640 -0.000 0.000 0.239 146 D C 1.095 177.496 176.300 0.169 0.000 1.084 146 D CA -0.310 53.827 54.000 0.228 0.000 0.843 146 D CB 1.858 42.740 40.800 0.137 0.000 1.097 146 D HN 0.156 nan 8.370 nan 0.000 0.531 147 A N 2.905 125.635 122.820 -0.149 0.000 1.972 147 A HA -0.147 4.173 4.320 -0.000 0.000 0.219 147 A C 2.016 179.617 177.584 0.028 0.000 1.169 147 A CA 2.095 53.828 52.037 -0.508 0.000 0.635 147 A CB -0.494 18.035 19.000 -0.785 0.000 0.810 147 A HN 0.641 nan 8.150 nan 0.000 0.446 148 T N -1.968 112.646 114.554 0.102 0.000 2.942 148 T HA -0.071 4.279 4.350 -0.000 0.000 0.265 148 T C 1.794 176.607 174.700 0.188 0.000 1.062 148 T CA 1.689 63.903 62.100 0.191 0.000 1.139 148 T CB -0.727 68.196 68.868 0.092 0.000 0.883 148 T HN 0.738 nan 8.240 nan 0.000 0.468 149 V N 0.998 120.997 119.914 0.142 0.000 2.667 149 V HA 0.237 4.357 4.120 -0.000 0.000 0.252 149 V C 2.558 178.751 176.094 0.165 0.000 1.065 149 V CA 1.803 64.188 62.300 0.141 0.000 1.083 149 V CB -1.513 30.371 31.823 0.103 0.000 0.692 149 V HN 0.510 nan 8.190 nan 0.000 0.468 150 G N -0.275 108.630 108.800 0.176 0.000 2.491 150 G HA2 -0.253 3.706 3.960 -0.000 0.000 0.218 150 G HA3 -0.253 3.706 3.960 -0.000 0.000 0.218 150 G C 1.362 176.357 174.900 0.159 0.000 1.180 150 G CA 1.374 46.573 45.100 0.166 0.000 0.774 150 G HN 0.533 nan 8.290 nan 0.000 0.562 151 F N 1.195 121.284 119.950 0.232 0.000 2.186 151 F HA 0.095 4.622 4.527 0.000 0.000 0.299 151 F C 2.728 178.610 175.800 0.136 0.000 1.090 151 F CA 1.277 59.422 58.000 0.241 0.000 1.307 151 F CB -0.107 39.031 39.000 0.230 0.000 1.019 151 F HN 0.065 nan 8.300 nan 0.000 0.489 152 K N -0.366 120.222 120.400 0.312 0.000 2.097 152 K HA -0.162 4.158 4.320 -0.000 0.000 0.206 152 K C 2.118 178.854 176.600 0.228 0.000 1.049 152 K CA 1.925 58.380 56.287 0.280 0.000 0.933 152 K CB -0.621 32.070 32.500 0.318 0.000 0.717 152 K HN 0.391 nan 8.250 nan 0.000 0.442 153 T N -0.772 113.903 114.554 0.202 0.000 2.788 153 T HA -0.072 4.277 4.350 -0.000 0.000 0.268 153 T C 2.138 177.023 174.700 0.308 0.000 1.044 153 T CA 1.055 63.276 62.100 0.201 0.000 1.139 153 T CB -0.251 68.644 68.868 0.044 0.000 0.867 153 T HN 0.161 nan 8.240 nan 0.000 0.454 154 A N 1.581 124.563 122.820 0.270 0.000 1.898 154 A HA 0.156 4.476 4.320 -0.000 0.000 0.216 154 A C 2.412 180.243 177.584 0.411 0.000 1.181 154 A CA 1.333 53.589 52.037 0.366 0.000 0.620 154 A CB -0.790 18.474 19.000 0.440 0.000 0.819 154 A HN 0.592 nan 8.150 nan 0.000 0.442 155 I N -2.413 118.188 120.570 0.052 0.000 2.439 155 I HA -0.223 3.946 4.170 -0.000 0.000 0.251 155 I C 2.360 178.139 176.117 -0.564 0.000 1.139 155 I CA 1.225 62.217 61.300 -0.514 0.000 1.438 155 I CB -0.304 37.027 38.000 -1.115 0.000 1.085 155 I HN 0.729 nan 8.210 nan 0.000 0.427 156 W N 1.845 122.784 121.300 -0.602 0.000 2.335 156 W HA -0.318 4.342 4.660 -0.000 0.000 0.311 156 W C 2.340 178.801 176.519 -0.097 0.000 1.213 156 W CA 1.508 58.645 57.345 -0.345 0.000 1.274 156 W CB -0.700 28.741 29.460 -0.032 0.000 1.148 156 W HN 0.141 nan 8.180 nan 0.000 0.498 157 F N 0.216 120.044 119.950 -0.204 0.000 2.095 157 F HA -0.247 4.280 4.527 -0.000 0.000 0.298 157 F C 2.318 177.956 175.800 -0.271 0.000 1.104 157 F CA 2.618 60.388 58.000 -0.383 0.000 1.232 157 F CB -1.085 37.906 39.000 -0.015 0.000 0.987 157 F HN 0.112 nan 8.300 nan 0.000 0.475 158 W N 0.477 121.696 121.300 -0.135 0.000 2.358 158 W HA -0.227 4.432 4.660 -0.001 0.000 0.303 158 W C 1.764 178.155 176.519 -0.214 0.000 1.208 158 W CA 1.398 58.712 57.345 -0.053 0.000 1.274 158 W CB -0.220 29.371 29.460 0.219 0.000 1.138 158 W HN 0.037 nan 8.180 nan 0.000 0.515 159 M N 0.222 119.718 119.600 -0.172 0.000 2.558 159 M HA 0.040 4.520 4.480 -0.000 0.000 0.255 159 M C 0.185 176.304 176.300 -0.302 0.000 1.113 159 M CA 0.956 56.144 55.300 -0.188 0.000 1.097 159 M CB -1.187 31.315 32.600 -0.163 0.000 1.426 159 M HN -0.343 nan 8.290 nan 0.000 0.488 160 T N 0.370 114.587 114.554 -0.562 0.000 2.794 160 T HA 0.553 4.903 4.350 -0.000 0.000 0.280 160 T C 1.182 175.561 174.700 -0.536 0.000 0.987 160 T CA -0.247 61.520 62.100 -0.556 0.000 0.993 160 T CB 2.279 70.594 68.868 -0.923 0.000 0.939 160 T HN 0.229 nan 8.240 nan 0.000 0.449 161 A N 3.056 125.667 122.820 -0.349 0.000 1.877 161 A HA -0.056 4.264 4.320 -0.000 0.000 0.216 161 A C 0.961 178.340 177.584 -0.341 0.000 1.186 161 A CA 1.083 52.918 52.037 -0.335 0.000 0.620 161 A CB -0.645 18.230 19.000 -0.208 0.000 0.822 161 A HN 0.956 nan 8.150 nan 0.000 0.443 162 Q N -1.914 117.734 119.800 -0.253 0.000 2.459 162 Q HA -0.118 4.222 4.340 -0.000 0.000 0.322 162 Q C -2.314 173.575 176.000 -0.185 0.000 1.427 162 Q CA 0.164 55.848 55.803 -0.197 0.000 0.861 162 Q CB -2.138 26.460 28.738 -0.234 0.000 1.137 162 Q HN 0.439 nan 8.270 nan 0.000 0.394 163 P HA -0.089 nan 4.420 nan 0.000 0.261 163 P C -1.219 176.033 177.300 -0.081 0.000 1.173 163 P CA -0.362 62.678 63.100 -0.100 0.000 0.760 163 P CB 0.301 31.973 31.700 -0.045 0.000 0.783 164 P HA 0.026 nan 4.420 nan 0.000 0.249 164 P C -0.263 176.899 177.300 -0.231 0.000 1.229 164 P CA 0.600 63.665 63.100 -0.059 0.000 0.788 164 P CB 0.575 32.307 31.700 0.054 0.000 1.072 165 K N 2.313 122.428 120.400 -0.475 0.000 2.350 165 K HA 0.227 4.547 4.320 -0.000 0.000 0.279 165 K C -2.063 174.168 176.600 -0.615 0.000 1.027 165 K CA -1.713 54.023 56.287 -0.918 0.000 0.969 165 K CB 0.210 32.160 32.500 -0.917 0.000 0.954 165 K HN 0.172 nan 8.250 nan 0.000 0.474 166 P HA -0.014 nan 4.420 nan 0.000 0.277 166 P C -0.606 176.358 177.300 -0.559 0.000 1.271 166 P CA -0.526 62.244 63.100 -0.550 0.000 0.795 166 P CB 0.705 31.900 31.700 -0.842 0.000 1.101 167 S N -0.852 114.584 115.700 -0.439 0.000 2.603 167 S HA 0.115 4.585 4.470 -0.000 0.000 0.268 167 S C 1.404 175.657 174.600 -0.577 0.000 1.317 167 S CA -0.283 57.621 58.200 -0.493 0.000 1.012 167 S CB -0.085 62.912 63.200 -0.337 0.000 0.926 167 S HN 0.386 nan 8.310 nan 0.000 0.539 168 S N 0.489 115.725 115.700 -0.773 0.000 2.399 168 S HA -0.170 4.300 4.470 -0.000 0.000 0.231 168 S C 1.664 175.755 174.600 -0.849 0.000 1.022 168 S CA 1.278 58.860 58.200 -1.030 0.000 0.983 168 S CB -0.872 61.242 63.200 -1.810 0.000 0.803 168 S HN 0.890 nan 8.310 nan 0.000 0.480 169 H N 1.484 120.088 119.070 -0.777 0.000 2.289 169 H HA -0.146 4.410 4.556 -0.001 0.000 0.296 169 H C 2.287 177.576 175.328 -0.065 0.000 1.091 169 H CA 1.678 57.625 56.048 -0.168 0.000 1.274 169 H CB -0.343 29.430 29.762 0.018 0.000 1.364 169 H HN 0.411 nan 8.280 nan 0.000 0.490 170 A N 1.001 123.682 122.820 -0.232 0.000 1.933 170 A HA -0.128 4.192 4.320 -0.000 0.000 0.218 170 A C 2.749 180.280 177.584 -0.088 0.000 1.175 170 A CA 1.942 53.868 52.037 -0.184 0.000 0.628 170 A CB -1.019 17.948 19.000 -0.055 0.000 0.814 170 A HN 0.457 nan 8.150 nan 0.000 0.444 171 V N -1.406 118.422 119.914 -0.143 0.000 2.488 171 V HA -0.086 4.033 4.120 -0.000 0.000 0.246 171 V C 2.112 178.231 176.094 0.041 0.000 1.046 171 V CA 2.059 64.365 62.300 0.011 0.000 1.053 171 V CB -0.413 31.306 31.823 -0.174 0.000 0.679 171 V HN 0.367 nan 8.190 nan 0.000 0.458 172 I N 1.292 121.872 120.570 0.016 0.000 2.546 172 I HA 0.146 4.316 4.170 -0.000 0.000 0.255 172 I C 2.211 178.385 176.117 0.095 0.000 1.163 172 I CA 1.583 62.961 61.300 0.130 0.000 1.457 172 I CB -0.393 37.786 38.000 0.299 0.000 1.092 172 I HN 0.364 nan 8.210 nan 0.000 0.434 173 A N -0.255 122.559 122.820 -0.010 0.000 2.307 173 A HA 0.468 4.788 4.320 -0.000 0.000 0.218 173 A C 1.705 179.278 177.584 -0.018 0.000 1.228 173 A CA 0.420 52.429 52.037 -0.046 0.000 0.857 173 A CB -0.945 17.917 19.000 -0.231 0.000 0.897 173 A HN 0.694 nan 8.150 nan 0.000 0.495 174 G N -0.852 107.964 108.800 0.027 0.000 2.147 174 G HA2 -0.260 3.699 3.960 -0.000 0.000 0.244 174 G HA3 -0.260 3.699 3.960 -0.000 0.000 0.244 174 G C 0.243 175.163 174.900 0.034 0.000 1.005 174 G CA 0.463 45.590 45.100 0.044 0.000 0.713 174 G HN 0.588 nan 8.290 nan 0.000 0.515 175 Q N -1.739 118.083 119.800 0.036 0.000 2.165 175 Q HA 0.410 4.750 4.340 -0.000 0.000 0.245 175 Q C -0.210 175.868 176.000 0.130 0.000 0.841 175 Q CA -0.511 55.317 55.803 0.042 0.000 1.078 175 Q CB 0.794 29.531 28.738 -0.002 0.000 1.169 175 Q HN 0.532 nan 8.270 nan 0.000 0.475 176 W N 0.277 121.547 121.300 -0.051 0.000 3.129 176 W HA 0.526 5.185 4.660 -0.001 0.000 0.333 176 W C -1.495 175.012 176.519 -0.020 0.000 1.141 176 W CA -0.653 56.669 57.345 -0.039 0.000 1.224 176 W CB 1.827 31.257 29.460 -0.051 0.000 1.393 176 W HN -0.251 nan 8.180 nan 0.000 0.499 177 S N 6.776 121.991 115.700 -0.808 0.000 2.532 177 S HA 0.582 5.052 4.470 -0.000 0.000 0.299 177 S C -2.487 171.326 174.600 -1.311 0.000 1.105 177 S CA -1.496 56.193 58.200 -0.851 0.000 1.018 177 S CB 1.277 64.234 63.200 -0.404 0.000 1.021 177 S HN 0.319 nan 8.310 nan 0.000 0.483 178 P HA 0.087 nan 4.420 nan 0.000 0.264 178 P C 0.052 177.137 177.300 -0.358 0.000 1.193 178 P CA -0.030 62.576 63.100 -0.823 0.000 0.763 178 P CB 0.469 31.873 31.700 -0.494 0.000 0.810 179 S N 2.020 117.624 115.700 -0.159 0.000 2.640 179 S HA 0.271 4.741 4.470 -0.000 0.000 0.262 179 S C 1.865 176.432 174.600 -0.055 0.000 1.232 179 S CA 0.089 58.244 58.200 -0.076 0.000 0.988 179 S CB -0.224 62.981 63.200 0.008 0.000 1.034 179 S HN 0.514 nan 8.310 nan 0.000 0.569 180 G N 0.107 108.887 108.800 -0.034 0.000 2.422 180 G HA2 0.030 3.989 3.960 -0.000 0.000 0.218 180 G HA3 0.030 3.989 3.960 -0.000 0.000 0.218 180 G C 1.537 176.430 174.900 -0.012 0.000 1.146 180 G CA 0.803 45.887 45.100 -0.026 0.000 0.769 180 G HN 1.057 nan 8.290 nan 0.000 0.547 181 A N 1.110 123.934 122.820 0.006 0.000 1.873 181 A HA -0.022 4.298 4.320 -0.000 0.000 0.215 181 A C 2.094 179.686 177.584 0.012 0.000 1.186 181 A CA 1.940 53.987 52.037 0.015 0.000 0.616 181 A CB -0.392 18.631 19.000 0.037 0.000 0.823 181 A HN 0.268 nan 8.150 nan 0.000 0.442 182 D N -0.214 120.208 120.400 0.036 0.000 2.123 182 D HA -0.155 4.485 4.640 -0.000 0.000 0.196 182 D C 2.179 178.476 176.300 -0.006 0.000 0.992 182 D CA 1.265 55.288 54.000 0.038 0.000 0.833 182 D CB -0.354 40.542 40.800 0.161 0.000 0.954 182 D HN 0.459 nan 8.370 nan 0.000 0.455 183 R N 0.727 121.214 120.500 -0.022 0.000 2.075 183 R HA -0.008 4.332 4.340 -0.000 0.000 0.232 183 R C 2.363 178.648 176.300 -0.025 0.000 1.126 183 R CA 1.136 57.217 56.100 -0.031 0.000 0.963 183 R CB -0.309 29.964 30.300 -0.046 0.000 0.858 183 R HN 0.090 nan 8.270 nan 0.000 0.435 184 A N 1.348 124.155 122.820 -0.021 0.000 1.972 184 A HA -0.059 4.261 4.320 -0.000 0.000 0.219 184 A C 2.157 179.727 177.584 -0.023 0.000 1.169 184 A CA 1.630 53.656 52.037 -0.017 0.000 0.635 184 A CB -0.360 18.633 19.000 -0.012 0.000 0.810 184 A HN 0.381 nan 8.150 nan 0.000 0.446 185 A N -1.799 121.000 122.820 -0.034 0.000 2.278 185 A HA 0.424 4.744 4.320 -0.000 0.000 0.212 185 A C 1.750 179.296 177.584 -0.064 0.000 1.213 185 A CA 1.101 53.106 52.037 -0.055 0.000 0.840 185 A CB -1.010 17.936 19.000 -0.089 0.000 0.866 185 A HN 1.849 nan 8.150 nan 0.000 0.489 186 G N -0.416 108.358 108.800 -0.043 0.000 2.162 186 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.260 186 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.260 186 G C 0.317 175.194 174.900 -0.039 0.000 0.976 186 G CA 0.327 45.405 45.100 -0.036 0.000 0.655 186 G HN 0.613 nan 8.290 nan 0.000 0.533 187 R N 0.451 120.924 120.500 -0.046 0.000 2.325 187 R HA 0.464 4.803 4.340 -0.000 0.000 0.323 187 R C 0.458 176.845 176.300 0.146 0.000 1.177 187 R CA 0.313 56.411 56.100 -0.002 0.000 1.018 187 R CB 0.789 31.036 30.300 -0.088 0.000 1.070 187 R HN 0.518 nan 8.270 nan 0.000 0.495 188 V N 0.571 120.561 119.914 0.128 0.000 2.864 188 V HA 0.606 4.726 4.120 -0.000 0.000 0.314 188 V C -2.505 173.719 176.094 0.216 0.000 1.073 188 V CA -3.450 58.930 62.300 0.133 0.000 0.956 188 V CB 1.927 33.776 31.823 0.043 0.000 1.023 188 V HN 0.405 nan 8.190 nan 0.000 0.435 189 P HA 0.486 nan 4.420 nan 0.000 0.262 189 P C 0.298 177.697 177.300 0.164 0.000 1.182 189 P CA 1.384 64.644 63.100 0.267 0.000 0.761 189 P CB 0.322 32.139 31.700 0.196 0.000 0.795 190 G N 1.438 110.325 108.800 0.146 0.000 2.356 190 G HA2 -0.020 3.940 3.960 -0.000 0.000 0.300 190 G HA3 -0.020 3.940 3.960 -0.000 0.000 0.300 190 G C -0.298 174.658 174.900 0.093 0.000 1.331 190 G CA -0.759 44.419 45.100 0.131 0.000 0.905 190 G HN 0.317 nan 8.290 nan 0.000 0.587 191 F N 1.436 121.330 119.950 -0.093 0.000 2.202 191 F HA 0.077 4.604 4.527 -0.001 0.000 0.301 191 F C 2.387 178.082 175.800 -0.175 0.000 1.082 191 F CA 3.081 60.945 58.000 -0.227 0.000 1.313 191 F CB -0.256 38.432 39.000 -0.521 0.000 1.024 191 F HN 0.631 nan 8.300 nan 0.000 0.495 192 G N -0.176 108.547 108.800 -0.128 0.000 2.440 192 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.218 192 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.218 192 G C 1.791 176.553 174.900 -0.230 0.000 1.154 192 G CA 1.168 46.140 45.100 -0.214 0.000 0.767 192 G HN 0.327 nan 8.290 nan 0.000 0.552 193 V N 1.045 120.866 119.914 -0.155 0.000 2.490 193 V HA -0.121 3.998 4.120 -0.000 0.000 0.250 193 V C 2.759 178.739 176.094 -0.189 0.000 1.061 193 V CA 1.330 63.548 62.300 -0.137 0.000 1.064 193 V CB -0.272 31.497 31.823 -0.090 0.000 0.670 193 V HN 0.420 nan 8.190 nan 0.000 0.461 194 I N -0.313 120.073 120.570 -0.307 0.000 2.252 194 I HA -0.212 3.957 4.170 -0.000 0.000 0.245 194 I C 2.519 178.450 176.117 -0.311 0.000 1.102 194 I CA 1.709 62.794 61.300 -0.358 0.000 1.385 194 I CB -0.745 37.011 38.000 -0.407 0.000 1.064 194 I HN 0.285 nan 8.210 nan 0.000 0.414 195 T N 0.655 114.952 114.554 -0.428 0.000 2.665 195 T HA -0.222 4.128 4.350 -0.000 0.000 0.268 195 T C 1.830 176.448 174.700 -0.137 0.000 1.035 195 T CA 1.786 63.704 62.100 -0.303 0.000 1.151 195 T CB -0.442 68.202 68.868 -0.373 0.000 0.862 195 T HN 0.293 nan 8.240 nan 0.000 0.438 196 N N 1.111 119.745 118.700 -0.109 0.000 2.069 196 N HA -0.053 4.686 4.740 -0.000 0.000 0.191 196 N C 1.795 177.380 175.510 0.125 0.000 1.031 196 N CA 1.227 54.281 53.050 0.008 0.000 0.852 196 N CB -0.470 38.001 38.487 -0.026 0.000 1.018 196 N HN 0.422 nan 8.380 nan 0.000 0.423 197 I N 0.494 121.107 120.570 0.072 0.000 2.127 197 I HA -0.268 3.902 4.170 -0.000 0.000 0.241 197 I C 2.138 178.271 176.117 0.026 0.000 1.075 197 I CA 0.982 62.249 61.300 -0.055 0.000 1.334 197 I CB -0.208 37.630 38.000 -0.270 0.000 1.040 197 I HN 0.119 nan 8.210 nan 0.000 0.405 198 I N 0.119 120.717 120.570 0.046 0.000 2.252 198 I HA -0.239 3.931 4.170 -0.000 0.000 0.245 198 I C 1.199 177.359 176.117 0.071 0.000 1.102 198 I CA 1.427 62.792 61.300 0.108 0.000 1.385 198 I CB -0.100 37.935 38.000 0.057 0.000 1.064 198 I HN 0.325 nan 8.210 nan 0.000 0.414 199 N N -0.369 118.362 118.700 0.050 0.000 2.330 199 N HA 0.100 4.840 4.740 -0.000 0.000 0.249 199 N C 0.887 176.437 175.510 0.066 0.000 1.413 199 N CA 0.428 53.517 53.050 0.065 0.000 0.817 199 N CB 0.262 38.788 38.487 0.065 0.000 1.362 199 N HN 0.091 nan 8.380 nan 0.000 0.499 200 G N -0.217 108.622 108.800 0.066 0.000 2.450 200 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.220 200 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.220 200 G C 1.392 176.336 174.900 0.073 0.000 1.130 200 G CA 1.036 46.168 45.100 0.053 0.000 0.760 200 G HN 0.369 nan 8.290 nan 0.000 0.557 201 G N 0.735 109.591 108.800 0.093 0.000 2.450 201 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.220 201 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.220 201 G C 1.583 176.552 174.900 0.115 0.000 1.130 201 G CA 0.942 46.100 45.100 0.096 0.000 0.760 201 G HN 0.380 nan 8.290 nan 0.000 0.557 202 I N 0.242 120.884 120.570 0.121 0.000 2.556 202 I HA 0.064 4.234 4.170 -0.000 0.000 0.251 202 I C 2.354 178.618 176.117 0.245 0.000 1.105 202 I CA 0.868 62.256 61.300 0.146 0.000 1.436 202 I CB -0.816 37.257 38.000 0.120 0.000 1.139 202 I HN 0.281 nan 8.210 nan 0.000 0.438 203 E N -0.263 120.044 120.200 0.178 0.000 2.340 203 E HA 0.056 4.406 4.350 -0.000 0.000 0.194 203 E C 0.473 177.044 176.600 -0.049 0.000 0.996 203 E CA 0.126 56.622 56.400 0.160 0.000 0.869 203 E CB 0.408 30.154 29.700 0.078 0.000 0.835 203 E HN 0.347 nan 8.360 nan 0.000 0.493 204 c N 0.176 118.731 118.600 -0.075 0.000 2.349 204 c HA 0.622 5.192 4.570 -0.000 0.000 0.361 204 c C 1.518 175.493 174.090 -0.193 0.000 1.189 204 c CA -0.008 56.227 56.329 -0.157 0.000 2.155 204 c CB 0.672 43.131 42.510 -0.084 0.000 2.336 204 c HN 0.664 nan 8.230 nan 0.000 0.540 205 G N 1.048 109.761 108.800 -0.146 0.000 2.153 205 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.252 205 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.252 205 G C 0.174 175.070 174.900 -0.007 0.000 0.994 205 G CA 0.745 45.811 45.100 -0.056 0.000 0.698 205 G HN 1.204 nan 8.290 nan 0.000 0.521 206 H N -1.772 117.328 119.070 0.050 0.000 2.790 206 H HA 0.495 5.051 4.556 -0.000 0.000 0.232 206 H C 1.038 176.355 175.328 -0.019 0.000 1.313 206 H CA -0.211 55.847 56.048 0.017 0.000 1.011 206 H CB -0.010 29.759 29.762 0.013 0.000 2.105 206 H HN 1.597 nan 8.280 nan 0.000 0.580 207 G N 1.598 110.381 108.800 -0.028 0.000 2.750 207 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.228 207 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.228 207 G C -0.430 174.186 174.900 -0.473 0.000 1.367 207 G CA -0.567 44.450 45.100 -0.138 0.000 0.871 207 G HN 0.573 nan 8.290 nan 0.000 0.560 208 Q N 0.507 119.836 119.800 -0.786 0.000 2.398 208 Q HA 0.171 4.511 4.340 -0.000 0.000 0.329 208 Q C -0.153 175.588 176.000 -0.432 0.000 1.079 208 Q CA 1.247 56.408 55.803 -1.071 0.000 1.041 208 Q CB 0.411 28.832 28.738 -0.527 0.000 1.084 208 Q HN 0.576 nan 8.270 nan 0.000 0.386 209 D N 0.732 120.974 120.400 -0.264 0.000 2.863 209 D HA 0.089 4.729 4.640 -0.000 0.000 0.245 209 D C 0.488 176.853 176.300 0.108 0.000 1.211 209 D CA -0.250 53.779 54.000 0.047 0.000 0.888 209 D CB 1.465 42.353 40.800 0.148 0.000 1.483 209 D HN 0.521 nan 8.370 nan 0.000 0.533 210 S N 3.760 119.523 115.700 0.104 0.000 2.399 210 S HA -0.201 4.269 4.470 -0.000 0.000 0.231 210 S C 1.614 176.314 174.600 0.167 0.000 1.022 210 S CA 0.748 59.023 58.200 0.125 0.000 0.983 210 S CB -0.010 63.254 63.200 0.106 0.000 0.803 210 S HN 0.486 nan 8.310 nan 0.000 0.480 211 R N 1.000 121.603 120.500 0.171 0.000 2.090 211 R HA 0.184 4.524 4.340 -0.000 0.000 0.228 211 R C 2.304 178.619 176.300 0.025 0.000 1.110 211 R CA 1.048 57.259 56.100 0.184 0.000 0.973 211 R CB -1.007 29.416 30.300 0.206 0.000 0.869 211 R HN 0.335 nan 8.270 nan 0.000 0.440 212 V N 0.925 120.886 119.914 0.078 0.000 2.427 212 V HA -0.199 3.921 4.120 -0.000 0.000 0.248 212 V C 2.281 178.439 176.094 0.106 0.000 1.051 212 V CA 1.942 64.277 62.300 0.059 0.000 1.048 212 V CB -0.739 31.189 31.823 0.174 0.000 0.666 212 V HN 0.423 nan 8.190 nan 0.000 0.456 213 A N -0.066 122.861 122.820 0.178 0.000 1.969 213 A HA -0.270 4.050 4.320 -0.000 0.000 0.218 213 A C 2.007 179.657 177.584 0.111 0.000 1.169 213 A CA 2.007 54.137 52.037 0.156 0.000 0.635 213 A CB -0.593 18.512 19.000 0.175 0.000 0.810 213 A HN 0.597 nan 8.150 nan 0.000 0.445 214 D N -0.616 119.899 120.400 0.191 0.000 2.097 214 D HA -0.139 4.501 4.640 -0.000 0.000 0.197 214 D C 2.176 178.625 176.300 0.249 0.000 0.984 214 D CA 1.326 55.524 54.000 0.330 0.000 0.826 214 D CB -0.098 40.996 40.800 0.491 0.000 0.973 214 D HN 0.415 nan 8.370 nan 0.000 0.460 215 R N -0.166 120.436 120.500 0.170 0.000 2.083 215 R HA -0.100 4.240 4.340 -0.000 0.000 0.237 215 R C 2.537 178.990 176.300 0.255 0.000 1.137 215 R CA 1.361 57.614 56.100 0.254 0.000 0.951 215 R CB -0.395 29.967 30.300 0.103 0.000 0.851 215 R HN 0.334 nan 8.270 nan 0.000 0.434 216 I N -0.170 120.474 120.570 0.123 0.000 2.315 216 I HA -0.152 4.018 4.170 -0.000 0.000 0.248 216 I C 2.526 178.425 176.117 -0.364 0.000 1.117 216 I CA 1.285 62.557 61.300 -0.047 0.000 1.404 216 I CB -0.562 37.421 38.000 -0.029 0.000 1.071 216 I HN 0.332 nan 8.210 nan 0.000 0.419 217 G N 0.650 109.051 108.800 -0.666 0.000 2.442 217 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.219 217 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.219 217 G C 1.480 175.638 174.900 -1.236 0.000 1.141 217 G CA 0.603 44.805 45.100 -1.496 0.000 0.763 217 G HN 0.216 nan 8.290 nan 0.000 0.554 218 F N -0.791 118.668 119.950 -0.818 0.000 2.163 218 F HA 0.097 4.623 4.527 -0.001 0.000 0.297 218 F C 2.328 177.655 175.800 -0.787 0.000 1.094 218 F CA 0.480 58.055 58.000 -0.709 0.000 1.290 218 F CB -0.649 38.089 39.000 -0.437 0.000 1.017 218 F HN 0.168 nan 8.300 nan 0.000 0.483 219 Y N 1.508 121.533 120.300 -0.459 0.000 2.128 219 Y HA -0.247 4.303 4.550 -0.001 0.000 0.284 219 Y C 2.254 177.895 175.900 -0.432 0.000 1.154 219 Y CA 1.720 59.513 58.100 -0.513 0.000 1.149 219 Y CB -0.519 37.321 38.460 -1.033 0.000 0.976 219 Y HN -0.079 nan 8.280 nan 0.000 0.505 220 K N -0.165 119.848 120.400 -0.646 0.000 2.057 220 K HA -0.216 4.104 4.320 -0.000 0.000 0.207 220 K C 2.340 178.752 176.600 -0.313 0.000 1.049 220 K CA 1.575 57.402 56.287 -0.767 0.000 0.931 220 K CB -0.327 31.648 32.500 -0.874 0.000 0.714 220 K HN 0.292 nan 8.250 nan 0.000 0.440 221 R N 0.221 120.552 120.500 -0.282 0.000 2.081 221 R HA -0.164 4.176 4.340 -0.000 0.000 0.235 221 R C 2.071 178.422 176.300 0.085 0.000 1.131 221 R CA 1.409 57.460 56.100 -0.081 0.000 0.960 221 R CB -0.125 30.134 30.300 -0.067 0.000 0.856 221 R HN 0.164 nan 8.270 nan 0.000 0.436 222 Y N -0.112 120.154 120.300 -0.057 0.000 2.263 222 Y HA -0.152 4.397 4.550 -0.001 0.000 0.292 222 Y C 2.565 178.416 175.900 -0.082 0.000 1.130 222 Y CA 0.031 58.101 58.100 -0.049 0.000 1.179 222 Y CB -1.049 37.399 38.460 -0.021 0.000 0.998 222 Y HN 0.169 nan 8.280 nan 0.000 0.532 223 C N 0.298 119.587 119.300 -0.018 0.000 2.413 223 C HA -0.185 4.275 4.460 -0.000 0.000 0.276 223 C C 2.380 177.384 174.990 0.024 0.000 1.248 223 C CA 1.270 60.258 59.018 -0.049 0.000 1.742 223 C CB -0.872 26.810 27.740 -0.096 0.000 2.017 223 C HN 0.510 nan 8.230 nan 0.000 0.481 224 D N 0.710 121.155 120.400 0.075 0.000 2.117 224 D HA -0.070 4.570 4.640 -0.000 0.000 0.197 224 D C 1.890 178.210 176.300 0.033 0.000 0.987 224 D CA 1.120 55.152 54.000 0.053 0.000 0.829 224 D CB -0.425 40.419 40.800 0.073 0.000 0.961 224 D HN 0.457 nan 8.370 nan 0.000 0.460 225 I N 0.154 120.756 120.570 0.052 0.000 2.286 225 I HA -0.219 3.951 4.170 -0.000 0.000 0.248 225 I C 1.847 177.972 176.117 0.013 0.000 1.115 225 I CA 0.495 61.815 61.300 0.033 0.000 1.392 225 I CB 0.050 38.075 38.000 0.043 0.000 1.065 225 I HN -0.016 nan 8.210 nan 0.000 0.418 226 L N 0.619 121.852 121.223 0.017 0.000 2.478 226 L HA 0.139 4.479 4.340 -0.000 0.000 0.223 226 L C 1.443 178.310 176.870 -0.005 0.000 1.140 226 L CA 0.868 55.712 54.840 0.007 0.000 0.842 226 L CB -1.223 40.847 42.059 0.017 0.000 0.953 226 L HN 0.392 nan 8.230 nan 0.000 0.452 227 G N -0.056 108.736 108.800 -0.013 0.000 2.314 227 G HA2 -0.192 3.767 3.960 -0.000 0.000 0.292 227 G HA3 -0.192 3.767 3.960 -0.000 0.000 0.292 227 G C -0.059 174.813 174.900 -0.047 0.000 1.059 227 G CA 0.490 45.571 45.100 -0.031 0.000 0.982 227 G HN 0.274 nan 8.290 nan 0.000 0.505 228 V N -0.233 119.644 119.914 -0.062 0.000 2.914 228 V HA 0.925 5.044 4.120 -0.000 0.000 0.314 228 V C 0.969 176.965 176.094 -0.163 0.000 1.084 228 V CA 0.191 62.446 62.300 -0.076 0.000 0.963 228 V CB 2.031 33.837 31.823 -0.028 0.000 1.025 228 V HN 1.184 nan 8.190 nan 0.000 0.432 229 G N 3.009 111.697 108.800 -0.186 0.000 2.569 229 G HA2 0.232 4.192 3.960 -0.000 0.000 0.249 229 G HA3 0.232 4.192 3.960 -0.000 0.000 0.249 229 G C -0.125 174.642 174.900 -0.221 0.000 1.216 229 G CA 0.111 45.010 45.100 -0.336 0.000 0.845 229 G HN 0.807 nan 8.290 nan 0.000 0.568 230 Y N 0.829 121.094 120.300 -0.059 0.000 2.516 230 Y HA 0.252 4.802 4.550 0.000 0.000 0.291 230 Y C 2.008 178.001 175.900 0.155 0.000 1.131 230 Y CA -0.022 58.065 58.100 -0.021 0.000 1.281 230 Y CB -0.919 37.534 38.460 -0.012 0.000 1.013 230 Y HN 1.018 nan 8.280 nan 0.000 0.554 231 G N 0.510 109.421 108.800 0.185 0.000 2.693 231 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.226 231 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.226 231 G C -0.634 174.375 174.900 0.180 0.000 1.354 231 G CA -0.304 44.901 45.100 0.176 0.000 0.873 231 G HN 0.432 nan 8.290 nan 0.000 0.562 232 N N 0.452 119.240 118.700 0.147 0.000 2.592 232 N HA 0.614 5.354 4.740 -0.000 0.000 0.292 232 N C 0.150 175.732 175.510 0.119 0.000 1.260 232 N CA -0.392 52.731 53.050 0.121 0.000 0.910 232 N CB 0.520 39.056 38.487 0.082 0.000 1.257 232 N HN 0.819 nan 8.380 nan 0.000 0.569 233 N N 0.327 119.075 118.700 0.081 0.000 2.746 233 N HA -0.149 4.591 4.740 -0.000 0.000 0.250 233 N C -0.121 175.419 175.510 0.050 0.000 1.055 233 N CA 0.261 53.340 53.050 0.048 0.000 0.699 233 N CB -1.076 37.442 38.487 0.053 0.000 0.919 233 N HN 0.529 nan 8.380 nan 0.000 0.548 234 L N -0.834 120.423 121.223 0.057 0.000 2.313 234 L HA -0.079 4.260 4.340 -0.000 0.000 0.214 234 L C 1.058 177.927 176.870 -0.002 0.000 1.119 234 L CA 1.183 56.082 54.840 0.099 0.000 0.809 234 L CB -0.250 41.861 42.059 0.088 0.000 0.933 234 L HN 0.396 nan 8.230 nan 0.000 0.449 235 D N -1.884 118.401 120.400 -0.193 0.000 2.449 235 D HA 0.229 4.869 4.640 -0.000 0.000 0.250 235 D C 0.290 176.363 176.300 -0.378 0.000 1.050 235 D CA -0.705 53.011 54.000 -0.473 0.000 1.024 235 D CB 1.397 41.527 40.800 -1.116 0.000 1.218 235 D HN 0.090 nan 8.370 nan 0.000 0.566 236 c N -0.910 117.435 118.600 -0.425 0.000 2.969 236 c HA 0.417 4.987 4.570 -0.000 0.000 0.260 236 c C 0.781 174.805 174.090 -0.111 0.000 1.618 236 c CA -0.769 55.427 56.329 -0.223 0.000 1.774 236 c CB -1.867 40.535 42.510 -0.179 0.000 3.063 236 c HN 0.545 nan 8.230 nan 0.000 0.506 237 Y N 2.898 123.142 120.300 -0.094 0.000 2.274 237 Y HA -0.032 4.518 4.550 0.000 0.000 0.290 237 Y C 2.290 178.136 175.900 -0.091 0.000 1.145 237 Y CA 1.520 59.554 58.100 -0.109 0.000 1.203 237 Y CB -0.561 37.862 38.460 -0.062 0.000 0.984 237 Y HN 0.617 nan 8.280 nan 0.000 0.533 238 S N -0.867 114.874 115.700 0.069 0.000 2.651 238 S HA 0.272 4.742 4.470 -0.000 0.000 0.246 238 S C -0.011 174.578 174.600 -0.018 0.000 1.039 238 S CA -0.665 57.551 58.200 0.026 0.000 1.013 238 S CB -0.169 63.051 63.200 0.034 0.000 0.861 238 S HN 0.255 nan 8.310 nan 0.000 0.485 239 Q N 1.590 121.360 119.800 -0.051 0.000 2.245 239 Q HA 0.467 4.807 4.340 -0.000 0.000 0.256 239 Q C -0.323 175.620 176.000 -0.095 0.000 0.942 239 Q CA -0.894 54.855 55.803 -0.090 0.000 0.896 239 Q CB 1.201 29.856 28.738 -0.137 0.000 1.272 239 Q HN 0.150 nan 8.270 nan 0.000 0.442 240 R N 1.806 122.242 120.500 -0.107 0.000 2.539 240 R HA 0.313 4.653 4.340 -0.000 0.000 0.275 240 R C -2.346 173.867 176.300 -0.145 0.000 1.077 240 R CA -1.989 54.059 56.100 -0.087 0.000 1.097 240 R CB -0.228 30.031 30.300 -0.069 0.000 1.018 240 R HN 0.426 nan 8.270 nan 0.000 0.483 241 P HA -0.011 nan 4.420 nan 0.000 0.268 241 P C -0.309 176.957 177.300 -0.056 0.000 1.208 241 P CA 0.086 63.156 63.100 -0.050 0.000 0.777 241 P CB 0.249 31.973 31.700 0.040 0.000 0.875 242 F N 0.852 120.795 119.950 -0.012 0.000 2.563 242 F HA 0.320 4.846 4.527 -0.001 0.000 0.363 242 F C 1.248 177.049 175.800 0.003 0.000 1.123 242 F CA 1.086 59.081 58.000 -0.009 0.000 1.307 242 F CB -0.018 38.961 39.000 -0.036 0.000 1.115 242 F HN 0.278 nan 8.300 nan 0.000 0.592 243 A N 0.000 122.942 122.820 0.203 0.000 2.254 243 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 243 A CA 0.000 52.108 52.037 0.119 0.000 0.836 243 A CB 0.000 19.045 19.000 0.075 0.000 0.831 243 A HN 0.000 nan 8.150 nan 0.000 0.486