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 2ez0_1_F DATA FIRST_RESID 1 DATA SEQUENCE DIVLTQSPAI MSAAPGDKVT MTcSASSSVS YIHWYQQKSG TSPKRWIYDT DATA SEQUENCE SKLTSGVPVR FSGSGSGTSY SLTINTMEAE DAATYYcQQW SSHPQTFGGG DATA SEQUENCE TKLEILRADA APTVSIFPPS SEQLTSGGAS VVcFLNNFYP KDINVKWKID DATA SEQUENCE GSERQNGVLN SWTDQDSKDS TYSMSSTLTL TKDEYERHNS YTcEATHKTS DATA SEQUENCE TSPIVKSFNR A 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.269 176.300 -0.052 0.000 2.045 1 D CA 0.000 53.974 54.000 -0.043 0.000 0.868 1 D CB 0.000 40.757 40.800 -0.073 0.000 0.688 2 I N 0.933 121.468 120.570 -0.058 0.000 2.996 2 I HA -0.064 4.106 4.170 0.000 0.000 0.311 2 I C 0.067 176.145 176.117 -0.065 0.000 1.219 2 I CA 0.526 61.791 61.300 -0.058 0.000 1.452 2 I CB 0.382 38.339 38.000 -0.071 0.000 1.319 2 I HN 0.355 nan 8.210 nan 0.000 0.564 3 V N 8.572 128.460 119.914 -0.044 0.000 2.257 3 V HA 0.248 4.368 4.120 0.000 0.000 0.269 3 V C 0.353 176.429 176.094 -0.030 0.000 1.040 3 V CA -0.573 61.704 62.300 -0.037 0.000 0.813 3 V CB 0.819 32.629 31.823 -0.022 0.000 1.065 3 V HN 0.384 nan 8.190 nan 0.000 0.457 4 L N 4.042 125.237 121.223 -0.046 0.000 2.360 4 L HA 0.415 4.755 4.340 0.000 0.000 0.276 4 L C 0.441 177.308 176.870 -0.004 0.000 1.121 4 L CA 0.427 55.245 54.840 -0.038 0.000 0.845 4 L CB 0.928 42.941 42.059 -0.076 0.000 1.143 4 L HN 0.483 nan 8.230 nan 0.000 0.452 5 T N 3.301 117.868 114.554 0.022 0.000 2.892 5 T HA 0.232 4.582 4.350 0.000 0.000 0.311 5 T C -0.426 174.324 174.700 0.083 0.000 1.033 5 T CA -0.664 61.463 62.100 0.046 0.000 0.991 5 T CB 1.011 69.903 68.868 0.039 0.000 0.981 5 T HN 0.459 nan 8.240 nan 0.000 0.457 6 Q N 2.117 121.986 119.800 0.116 0.000 2.293 6 Q HA 0.263 4.603 4.340 0.000 0.000 0.263 6 Q C 1.150 177.243 176.000 0.156 0.000 1.002 6 Q CA -0.290 55.621 55.803 0.180 0.000 0.910 6 Q CB 1.232 30.123 28.738 0.256 0.000 1.185 6 Q HN 0.621 nan 8.270 nan 0.000 0.401 7 S N 3.820 119.614 115.700 0.156 0.000 2.563 7 S HA -0.078 4.392 4.470 0.000 0.000 0.225 7 S C -1.468 173.198 174.600 0.111 0.000 1.146 7 S CA 0.376 58.648 58.200 0.120 0.000 1.500 7 S CB -0.781 62.488 63.200 0.115 0.000 1.099 7 S HN 0.547 nan 8.310 nan 0.000 0.393 8 P HA 0.158 nan 4.420 nan 0.000 0.260 8 P C -0.318 177.046 177.300 0.107 0.000 1.185 8 P CA 0.520 63.678 63.100 0.095 0.000 0.763 8 P CB 0.533 32.288 31.700 0.091 0.000 0.776 9 A N 4.632 127.503 122.820 0.085 0.000 1.930 9 A HA 0.065 4.385 4.320 0.000 0.000 0.215 9 A C 0.844 178.475 177.584 0.078 0.000 1.176 9 A CA 1.254 53.342 52.037 0.084 0.000 0.632 9 A CB -0.261 18.775 19.000 0.060 0.000 0.819 9 A HN 0.541 nan 8.150 nan 0.000 0.445 10 I N -0.434 120.174 120.570 0.064 0.000 2.692 10 I HA 0.436 4.606 4.170 0.000 0.000 0.293 10 I C -0.836 175.314 176.117 0.054 0.000 1.200 10 I CA -0.494 60.838 61.300 0.054 0.000 1.036 10 I CB 2.201 40.222 38.000 0.036 0.000 1.258 10 I HN 0.489 nan 8.210 nan 0.000 0.421 11 M N 2.890 122.525 119.600 0.058 0.000 2.520 11 M HA 0.711 5.191 4.480 0.000 0.000 0.280 11 M C -1.837 174.498 176.300 0.057 0.000 1.232 11 M CA -0.449 54.884 55.300 0.056 0.000 0.892 11 M CB 2.536 35.172 32.600 0.060 0.000 1.728 11 M HN 0.331 nan 8.290 nan 0.000 0.475 12 S N 1.029 116.761 115.700 0.054 0.000 2.536 12 S HA 1.003 5.473 4.470 0.000 0.000 0.287 12 S C -1.248 173.382 174.600 0.049 0.000 1.101 12 S CA -0.591 57.645 58.200 0.061 0.000 0.950 12 S CB 2.028 65.275 63.200 0.078 0.000 1.056 12 S HN 1.026 nan 8.310 nan 0.000 0.481 13 A N 1.379 124.225 122.820 0.043 0.000 2.589 13 A HA 0.852 5.172 4.320 0.000 0.000 0.296 13 A C -0.873 176.721 177.584 0.017 0.000 1.062 13 A CA -0.677 51.376 52.037 0.026 0.000 0.686 13 A CB 0.974 19.980 19.000 0.011 0.000 1.282 13 A HN 1.149 nan 8.150 nan 0.000 0.404 14 A N 2.622 125.447 122.820 0.009 0.000 2.362 14 A HA 0.675 4.995 4.320 0.000 0.000 0.276 14 A C -2.354 175.220 177.584 -0.017 0.000 1.153 14 A CA -1.264 50.770 52.037 -0.006 0.000 0.813 14 A CB -0.654 18.343 19.000 -0.004 0.000 1.081 14 A HN 0.539 nan 8.150 nan 0.000 0.507 15 P HA 0.035 nan 4.420 nan 0.000 0.269 15 P C 1.190 178.473 177.300 -0.029 0.000 1.185 15 P CA 2.270 65.353 63.100 -0.028 0.000 0.769 15 P CB 0.367 32.048 31.700 -0.032 0.000 0.809 16 G N -0.031 108.749 108.800 -0.033 0.000 2.184 16 G HA2 -0.232 3.728 3.960 0.000 0.000 0.264 16 G HA3 -0.232 3.728 3.960 0.000 0.000 0.264 16 G C 0.192 175.070 174.900 -0.036 0.000 0.975 16 G CA 0.258 45.339 45.100 -0.033 0.000 0.642 16 G HN 0.645 nan 8.290 nan 0.000 0.536 17 D N 0.055 120.432 120.400 -0.038 0.000 2.340 17 D HA 0.511 5.151 4.640 0.000 0.000 0.251 17 D C 0.234 176.500 176.300 -0.056 0.000 1.080 17 D CA -0.476 53.501 54.000 -0.037 0.000 0.971 17 D CB 0.855 41.640 40.800 -0.026 0.000 1.137 17 D HN 0.164 nan 8.370 nan 0.000 0.475 18 K N 1.617 121.985 120.400 -0.053 0.000 2.264 18 K HA 0.414 4.734 4.320 0.000 0.000 0.277 18 K C -1.184 175.375 176.600 -0.068 0.000 1.067 18 K CA -0.637 55.607 56.287 -0.072 0.000 0.900 18 K CB 0.992 33.456 32.500 -0.060 0.000 1.124 18 K HN 0.151 nan 8.250 nan 0.000 0.469 19 V N 3.824 123.681 119.914 -0.095 0.000 2.581 19 V HA 0.563 4.683 4.120 0.000 0.000 0.303 19 V C -1.158 174.877 176.094 -0.097 0.000 1.041 19 V CA -0.116 62.139 62.300 -0.076 0.000 0.907 19 V CB 2.168 33.952 31.823 -0.065 0.000 0.994 19 V HN 0.878 nan 8.190 nan 0.000 0.442 20 T N 7.879 122.398 114.554 -0.058 0.000 2.928 20 T HA 0.547 4.897 4.350 0.000 0.000 0.296 20 T C -0.566 174.128 174.700 -0.009 0.000 1.000 20 T CA -0.476 61.589 62.100 -0.057 0.000 0.989 20 T CB 1.309 70.156 68.868 -0.034 0.000 1.005 20 T HN 0.803 nan 8.240 nan 0.000 0.442 21 M N 1.010 120.604 119.600 -0.009 0.000 2.383 21 M HA 0.693 5.173 4.480 0.000 0.000 0.325 21 M C -0.645 175.767 176.300 0.187 0.000 1.092 21 M CA -0.730 54.624 55.300 0.089 0.000 0.961 21 M CB 1.553 34.225 32.600 0.120 0.000 1.672 21 M HN 0.286 nan 8.290 nan 0.000 0.438 22 T N 1.273 115.958 114.554 0.219 0.000 2.927 22 T HA 0.523 4.873 4.350 0.000 0.000 0.281 22 T C -0.820 174.084 174.700 0.340 0.000 0.998 22 T CA -0.537 61.723 62.100 0.267 0.000 1.019 22 T CB 1.474 70.444 68.868 0.169 0.000 1.061 22 T HN 0.868 nan 8.240 nan 0.000 0.518 23 c N 2.386 121.174 118.600 0.314 0.000 3.027 23 c HA 0.569 5.139 4.570 0.000 0.000 0.350 23 c C -0.338 173.849 174.090 0.162 0.000 1.042 23 c CA -0.594 55.861 56.329 0.210 0.000 1.350 23 c CB -0.896 41.674 42.510 0.100 0.000 1.809 23 c HN 0.826 nan 8.230 nan 0.000 0.513 24 S N 3.192 118.965 115.700 0.122 0.000 2.554 24 S HA 0.820 5.290 4.470 0.000 0.000 0.278 24 S C 0.196 174.834 174.600 0.063 0.000 1.242 24 S CA -0.198 58.064 58.200 0.104 0.000 1.051 24 S CB 1.565 64.813 63.200 0.081 0.000 0.986 24 S HN 1.218 nan 8.310 nan 0.000 0.502 25 A N 1.589 124.449 122.820 0.066 0.000 2.324 25 A HA 0.589 4.909 4.320 0.000 0.000 0.330 25 A C 1.216 178.817 177.584 0.028 0.000 1.165 25 A CA -0.492 51.561 52.037 0.028 0.000 0.813 25 A CB 0.651 19.665 19.000 0.023 0.000 1.197 25 A HN 0.878 nan 8.150 nan 0.000 0.484 26 S N 1.912 117.618 115.700 0.010 0.000 2.359 26 S HA -0.113 4.357 4.470 0.000 0.000 0.224 26 S C 1.279 175.888 174.600 0.015 0.000 1.035 26 S CA 2.010 60.217 58.200 0.010 0.000 1.018 26 S CB -0.378 62.822 63.200 -0.000 0.000 0.876 26 S HN 0.662 nan 8.310 nan 0.000 0.448 27 S N 0.054 115.762 115.700 0.014 0.000 4.213 27 S HA 0.604 5.074 4.470 0.000 0.000 0.205 27 S C -0.050 174.570 174.600 0.033 0.000 1.008 27 S CA -0.587 57.625 58.200 0.019 0.000 1.742 27 S CB 0.485 63.693 63.200 0.014 0.000 0.754 27 S HN 0.376 nan 8.310 nan 0.000 0.715 28 S N 0.952 116.674 115.700 0.036 0.000 2.519 28 S HA 0.718 5.188 4.470 0.000 0.000 0.309 28 S C -0.765 173.868 174.600 0.055 0.000 1.100 28 S CA -0.629 57.605 58.200 0.056 0.000 1.059 28 S CB 0.796 64.027 63.200 0.052 0.000 1.008 28 S HN 0.528 nan 8.310 nan 0.000 0.478 29 V N 1.657 121.620 119.914 0.082 0.000 3.155 29 V HA 1.047 5.167 4.120 0.000 0.000 0.313 29 V C -0.755 175.394 176.094 0.091 0.000 1.162 29 V CA -0.977 61.338 62.300 0.025 0.000 1.048 29 V CB 1.694 33.445 31.823 -0.120 0.000 1.092 29 V HN 0.924 nan 8.190 nan 0.000 0.447 30 S N -1.041 114.665 115.700 0.011 0.000 2.542 30 S HA 0.684 5.154 4.470 0.000 0.000 0.276 30 S C -1.183 173.421 174.600 0.007 0.000 1.148 30 S CA -0.574 57.657 58.200 0.052 0.000 0.886 30 S CB 0.679 63.977 63.200 0.164 0.000 1.109 30 S HN 1.730 nan 8.310 nan 0.000 0.458 31 Y N 0.475 120.786 120.300 0.018 0.000 3.128 31 Y HA -0.164 4.386 4.550 0.000 0.000 0.187 31 Y C 0.360 176.118 175.900 -0.236 0.000 1.597 31 Y CA -0.274 57.824 58.100 -0.003 0.000 1.183 31 Y CB -1.876 36.614 38.460 0.051 0.000 1.454 31 Y HN 0.696 nan 8.280 nan 0.000 0.460 32 I N 0.744 121.093 120.570 -0.368 0.000 3.194 32 I HA 0.071 4.241 4.170 0.000 0.000 0.283 32 I C 1.100 177.118 176.117 -0.165 0.000 1.199 32 I CA 0.027 61.012 61.300 -0.526 0.000 1.328 32 I CB 0.256 37.777 38.000 -0.799 0.000 1.404 32 I HN 0.311 nan 8.210 nan 0.000 0.618 33 H N 1.035 119.989 119.070 -0.194 0.000 2.855 33 H HA 0.531 5.087 4.556 0.000 0.000 0.363 33 H C -1.419 173.821 175.328 -0.146 0.000 1.185 33 H CA -0.930 55.108 56.048 -0.018 0.000 1.174 33 H CB 1.417 31.247 29.762 0.115 0.000 1.857 33 H HN 0.490 nan 8.280 nan 0.000 0.565 34 W N 0.484 121.915 121.300 0.218 0.000 3.274 34 W HA 0.454 5.114 4.660 -0.000 0.000 0.327 34 W C -1.401 175.218 176.519 0.167 0.000 1.172 34 W CA -0.541 56.991 57.345 0.312 0.000 1.217 34 W CB 1.215 30.853 29.460 0.296 0.000 1.376 34 W HN 0.311 nan 8.180 nan 0.000 0.507 35 Y N 1.295 121.970 120.300 0.625 0.000 2.485 35 Y HA 0.433 4.983 4.550 0.000 0.000 0.345 35 Y C -0.021 176.031 175.900 0.253 0.000 0.998 35 Y CA -1.459 56.891 58.100 0.417 0.000 1.059 35 Y CB 2.132 40.805 38.460 0.356 0.000 1.234 35 Y HN 0.323 nan 8.280 nan 0.000 0.461 36 Q N 2.731 122.618 119.800 0.146 0.000 2.293 36 Q HA 0.392 4.732 4.340 0.000 0.000 0.261 36 Q C -1.420 174.391 176.000 -0.316 0.000 0.960 36 Q CA -0.808 54.843 55.803 -0.254 0.000 0.882 36 Q CB 1.584 29.807 28.738 -0.857 0.000 1.275 36 Q HN 0.816 nan 8.270 nan 0.000 0.445 37 Q N 3.868 123.390 119.800 -0.463 0.000 2.337 37 Q HA 0.327 4.667 4.340 0.000 0.000 0.264 37 Q C -1.468 174.312 176.000 -0.367 0.000 1.007 37 Q CA -0.475 55.113 55.803 -0.358 0.000 0.727 37 Q CB 1.298 29.820 28.738 -0.358 0.000 1.256 37 Q HN 0.520 nan 8.270 nan 0.000 0.467 38 K N 1.383 121.617 120.400 -0.277 0.000 2.118 38 K HA 0.374 4.694 4.320 0.000 0.000 0.267 38 K C -0.213 176.296 176.600 -0.152 0.000 0.991 38 K CA -0.547 55.607 56.287 -0.222 0.000 0.916 38 K CB 1.302 33.693 32.500 -0.182 0.000 1.041 38 K HN 0.524 nan 8.250 nan 0.000 0.455 39 S N 0.821 116.447 115.700 -0.123 0.000 2.573 39 S HA 0.056 4.526 4.470 0.000 0.000 0.297 39 S C 1.290 175.850 174.600 -0.066 0.000 1.280 39 S CA 0.943 59.094 58.200 -0.082 0.000 1.061 39 S CB 0.193 63.358 63.200 -0.060 0.000 0.812 39 S HN 0.955 nan 8.310 nan 0.000 0.500 40 G N 2.297 111.066 108.800 -0.052 0.000 2.179 40 G HA2 -0.266 3.694 3.960 0.000 0.000 0.260 40 G HA3 -0.266 3.694 3.960 0.000 0.000 0.260 40 G C 0.158 175.035 174.900 -0.039 0.000 0.977 40 G CA 0.335 45.411 45.100 -0.040 0.000 0.641 40 G HN 1.149 nan 8.290 nan 0.000 0.533 41 T N -0.913 113.610 114.554 -0.051 0.000 2.887 41 T HA 0.745 5.095 4.350 0.000 0.000 0.288 41 T C 0.355 175.031 174.700 -0.041 0.000 1.021 41 T CA 0.327 62.401 62.100 -0.043 0.000 1.000 41 T CB 1.959 70.798 68.868 -0.049 0.000 1.034 41 T HN 1.352 nan 8.240 nan 0.000 0.467 42 S N 1.751 117.440 115.700 -0.019 0.000 2.584 42 S HA 0.401 4.871 4.470 0.000 0.000 0.270 42 S C -2.497 172.103 174.600 -0.000 0.000 1.346 42 S CA -0.944 57.250 58.200 -0.009 0.000 1.018 42 S CB -0.708 62.496 63.200 0.007 0.000 0.899 42 S HN 0.596 nan 8.310 nan 0.000 0.542 43 P HA 0.320 nan 4.420 nan 0.000 0.270 43 P C -0.779 176.608 177.300 0.146 0.000 1.227 43 P CA -0.186 62.954 63.100 0.067 0.000 0.788 43 P CB 0.308 32.061 31.700 0.089 0.000 0.926 44 K N 0.999 121.515 120.400 0.192 0.000 2.443 44 K HA 0.322 4.642 4.320 0.000 0.000 0.252 44 K C -0.581 176.228 176.600 0.349 0.000 0.933 44 K CA -0.791 55.633 56.287 0.228 0.000 0.792 44 K CB 1.188 33.765 32.500 0.128 0.000 1.185 44 K HN 0.159 nan 8.250 nan 0.000 0.425 45 R N 4.008 124.684 120.500 0.293 0.000 2.402 45 R HA -0.012 4.328 4.340 0.000 0.000 0.331 45 R C 0.145 176.610 176.300 0.274 0.000 1.040 45 R CA 0.367 56.527 56.100 0.099 0.000 0.980 45 R CB 0.161 30.450 30.300 -0.019 0.000 0.967 45 R HN 0.763 nan 8.270 nan 0.000 0.440 46 W N 4.380 125.646 121.300 -0.057 0.000 2.681 46 W HA 0.134 4.794 4.660 -0.000 0.000 0.311 46 W C 0.302 176.831 176.519 0.015 0.000 1.100 46 W CA -0.012 57.307 57.345 -0.044 0.000 1.504 46 W CB 0.271 29.707 29.460 -0.039 0.000 1.201 46 W HN 0.389 nan 8.180 nan 0.000 0.488 47 I N 0.133 120.886 120.570 0.305 0.000 2.607 47 I HA 0.267 4.437 4.170 0.000 0.000 0.305 47 I C -0.764 175.586 176.117 0.388 0.000 0.995 47 I CA -1.006 60.441 61.300 0.246 0.000 1.148 47 I CB 1.758 39.911 38.000 0.255 0.000 1.323 47 I HN 0.054 nan 8.210 nan 0.000 0.461 48 Y N 0.543 120.938 120.300 0.159 0.000 2.670 48 Y HA 0.395 4.945 4.550 -0.000 0.000 0.334 48 Y C -0.499 175.569 175.900 0.280 0.000 1.185 48 Y CA -1.420 56.764 58.100 0.140 0.000 1.053 48 Y CB 0.779 39.086 38.460 -0.254 0.000 1.298 48 Y HN 0.553 nan 8.280 nan 0.000 0.459 49 D N 1.513 122.281 120.400 0.613 0.000 2.701 49 D HA -0.203 4.437 4.640 0.000 0.000 0.235 49 D C 0.585 177.061 176.300 0.294 0.000 1.155 49 D CA 1.964 56.274 54.000 0.517 0.000 0.649 49 D CB -1.374 39.666 40.800 0.401 0.000 1.050 49 D HN 0.947 nan 8.370 nan 0.000 0.425 50 T N -2.839 111.881 114.554 0.277 0.000 8.413 50 T HA -0.303 4.047 4.350 0.000 0.000 0.334 50 T C 0.721 175.548 174.700 0.212 0.000 1.928 50 T CA 2.118 64.376 62.100 0.263 0.000 2.815 50 T CB -1.302 67.683 68.868 0.195 0.000 2.611 50 T HN 0.861 nan 8.240 nan 0.000 1.239 51 S N -1.888 113.870 115.700 0.098 0.000 2.814 51 S HA 0.259 4.729 4.470 0.000 0.000 0.193 51 S C -0.772 173.762 174.600 -0.110 0.000 0.786 51 S CA -0.891 57.326 58.200 0.028 0.000 0.913 51 S CB 0.127 63.346 63.200 0.033 0.000 1.543 51 S HN 0.417 nan 8.310 nan 0.000 0.552 52 K N 2.479 122.700 120.400 -0.299 0.000 2.347 52 K HA 0.461 4.781 4.320 0.000 0.000 0.262 52 K C -0.186 176.197 176.600 -0.363 0.000 1.052 52 K CA -0.510 55.477 56.287 -0.499 0.000 0.946 52 K CB 1.057 32.869 32.500 -1.146 0.000 1.220 52 K HN 0.414 nan 8.250 nan 0.000 0.450 53 L N 2.164 123.274 121.223 -0.188 0.000 2.506 53 L HA 0.035 4.375 4.340 0.000 0.000 0.281 53 L C 0.754 177.573 176.870 -0.086 0.000 1.228 53 L CA 0.404 55.138 54.840 -0.178 0.000 0.850 53 L CB -0.037 41.900 42.059 -0.205 0.000 1.110 53 L HN 0.551 nan 8.230 nan 0.000 0.496 54 T N 0.915 115.401 114.554 -0.114 0.000 2.882 54 T HA 0.012 4.362 4.350 0.000 0.000 0.287 54 T C 0.497 175.127 174.700 -0.116 0.000 1.014 54 T CA -0.466 61.623 62.100 -0.018 0.000 1.049 54 T CB 1.266 70.101 68.868 -0.055 0.000 1.001 54 T HN 0.659 nan 8.240 nan 0.000 0.525 55 S N 1.083 116.751 115.700 -0.054 0.000 2.752 55 S HA 0.313 4.783 4.470 0.000 0.000 0.329 55 S C 1.390 175.928 174.600 -0.104 0.000 1.204 55 S CA 0.756 58.917 58.200 -0.065 0.000 1.252 55 S CB -1.322 61.858 63.200 -0.034 0.000 1.053 55 S HN 1.127 nan 8.310 nan 0.000 0.533 56 G N 3.289 112.004 108.800 -0.142 0.000 2.428 56 G HA2 -0.208 3.752 3.960 0.000 0.000 0.199 56 G HA3 -0.208 3.752 3.960 0.000 0.000 0.199 56 G C 0.026 174.759 174.900 -0.280 0.000 1.005 56 G CA -0.233 44.776 45.100 -0.152 0.000 0.671 56 G HN 0.918 nan 8.290 nan 0.000 0.485 57 V N 3.676 123.286 119.914 -0.507 0.000 2.540 57 V HA 0.309 4.429 4.120 0.000 0.000 0.297 57 V C -1.281 174.581 176.094 -0.388 0.000 1.024 57 V CA -0.491 61.304 62.300 -0.841 0.000 1.105 57 V CB 0.798 31.877 31.823 -1.241 0.000 0.938 57 V HN 0.207 nan 8.190 nan 0.000 0.482 58 P HA 0.002 nan 4.420 nan 0.000 0.265 58 P C 0.716 178.043 177.300 0.044 0.000 1.187 58 P CA 0.031 63.141 63.100 0.017 0.000 0.766 58 P CB 0.439 32.256 31.700 0.195 0.000 0.820 59 V N 3.330 123.253 119.914 0.015 0.000 3.590 59 V HA -0.105 4.015 4.120 0.000 0.000 0.272 59 V C 2.211 178.319 176.094 0.023 0.000 1.233 59 V CA 1.100 63.401 62.300 0.002 0.000 1.182 59 V CB -1.435 30.378 31.823 -0.017 0.000 0.901 59 V HN 0.590 nan 8.190 nan 0.000 0.485 60 R N -0.066 120.481 120.500 0.079 0.000 2.090 60 R HA -0.031 4.309 4.340 0.000 0.000 0.228 60 R C 0.578 176.814 176.300 -0.106 0.000 1.110 60 R CA 0.794 56.890 56.100 -0.006 0.000 0.973 60 R CB 0.050 30.366 30.300 0.028 0.000 0.869 60 R HN 0.415 nan 8.270 nan 0.000 0.440 61 F N 0.584 120.479 119.950 -0.091 0.000 2.389 61 F HA 0.164 4.691 4.527 0.000 0.000 0.337 61 F C 0.396 176.108 175.800 -0.146 0.000 1.112 61 F CA -0.073 57.851 58.000 -0.126 0.000 1.192 61 F CB 1.550 40.457 39.000 -0.154 0.000 1.185 61 F HN -0.032 nan 8.300 nan 0.000 0.552 62 S N 0.782 116.469 115.700 -0.021 0.000 2.572 62 S HA 0.799 5.269 4.470 0.000 0.000 0.274 62 S C -0.625 173.936 174.600 -0.064 0.000 1.150 62 S CA -0.835 57.338 58.200 -0.045 0.000 0.944 62 S CB 1.338 64.502 63.200 -0.060 0.000 1.071 62 S HN 0.937 nan 8.310 nan 0.000 0.479 63 G N 0.478 109.269 108.800 -0.014 0.000 2.461 63 G HA2 0.763 4.723 3.960 0.000 0.000 0.329 63 G HA3 0.763 4.723 3.960 0.000 0.000 0.329 63 G C -0.499 174.465 174.900 0.107 0.000 1.170 63 G CA -0.481 44.659 45.100 0.067 0.000 0.935 63 G HN 1.263 nan 8.290 nan 0.000 0.492 64 S N -1.471 114.355 115.700 0.210 0.000 2.671 64 S HA 0.812 5.282 4.470 0.000 0.000 0.270 64 S C -0.129 174.584 174.600 0.188 0.000 1.166 64 S CA 0.987 59.270 58.200 0.139 0.000 0.868 64 S CB 0.905 64.135 63.200 0.051 0.000 1.190 64 S HN 2.663 nan 8.310 nan 0.000 0.494 65 G N 0.489 109.253 108.800 -0.061 0.000 2.373 65 G HA2 0.451 4.411 3.960 0.000 0.000 0.634 65 G HA3 0.451 4.411 3.960 0.000 0.000 0.634 65 G C -0.675 173.716 174.900 -0.847 0.000 1.267 65 G CA 0.411 45.235 45.100 -0.460 0.000 1.008 65 G HN 2.327 nan 8.290 nan 0.000 0.497 66 S N -1.927 112.846 115.700 -1.543 0.000 2.639 66 S HA 0.624 5.094 4.470 0.000 0.000 0.319 66 S C 1.344 175.634 174.600 -0.516 0.000 0.991 66 S CA 0.686 58.367 58.200 -0.865 0.000 0.858 66 S CB 1.028 64.007 63.200 -0.369 0.000 1.068 66 S HN 3.042 nan 8.310 nan 0.000 0.458 67 G N 3.157 111.917 108.800 -0.067 0.000 4.297 67 G HA2 -0.485 3.475 3.960 0.000 0.000 0.359 67 G HA3 -0.485 3.475 3.960 0.000 0.000 0.359 67 G C 1.275 176.300 174.900 0.209 0.000 1.454 67 G CA 2.055 47.230 45.100 0.126 0.000 1.272 67 G HN 1.977 nan 8.290 nan 0.000 0.797 68 T N -0.742 113.859 114.554 0.077 0.000 2.976 68 T HA 0.407 4.757 4.350 0.000 0.000 0.257 68 T C 1.030 175.804 174.700 0.124 0.000 1.051 68 T CA 1.939 64.094 62.100 0.092 0.000 1.141 68 T CB -0.184 68.706 68.868 0.037 0.000 0.881 68 T HN 1.091 nan 8.240 nan 0.000 0.461 69 S N 0.050 115.776 115.700 0.044 0.000 2.594 69 S HA 0.686 5.156 4.470 0.000 0.000 0.296 69 S C -1.888 172.690 174.600 -0.036 0.000 1.124 69 S CA -0.755 57.492 58.200 0.079 0.000 1.011 69 S CB 0.618 63.834 63.200 0.028 0.000 1.016 69 S HN 0.326 nan 8.310 nan 0.000 0.485 70 Y N 1.446 121.793 120.300 0.078 0.000 2.659 70 Y HA 0.785 5.335 4.550 0.000 0.000 0.333 70 Y C 0.576 176.636 175.900 0.266 0.000 1.064 70 Y CA -0.569 57.616 58.100 0.143 0.000 1.141 70 Y CB 2.015 40.547 38.460 0.119 0.000 1.316 70 Y HN 0.780 nan 8.280 nan 0.000 0.509 71 S N 0.685 116.703 115.700 0.531 0.000 2.625 71 S HA 0.787 5.257 4.470 0.000 0.000 0.271 71 S C -2.072 172.728 174.600 0.333 0.000 1.161 71 S CA -0.872 57.597 58.200 0.448 0.000 0.820 71 S CB 1.775 65.087 63.200 0.187 0.000 1.137 71 S HN 0.855 nan 8.310 nan 0.000 0.470 72 L N 0.908 122.041 121.223 -0.151 0.000 2.408 72 L HA 0.875 5.215 4.340 0.000 0.000 0.268 72 L C -1.382 175.274 176.870 -0.357 0.000 0.986 72 L CA -0.031 54.453 54.840 -0.593 0.000 0.820 72 L CB 2.119 43.155 42.059 -1.706 0.000 1.303 72 L HN 0.953 nan 8.230 nan 0.000 0.411 73 T N 4.854 119.239 114.554 -0.282 0.000 2.896 73 T HA 0.616 4.966 4.350 0.000 0.000 0.297 73 T C -0.772 173.725 174.700 -0.338 0.000 1.108 73 T CA -0.392 61.560 62.100 -0.246 0.000 1.004 73 T CB 1.855 70.631 68.868 -0.152 0.000 1.159 73 T HN 0.452 nan 8.240 nan 0.000 0.499 74 I N 2.584 122.934 120.570 -0.367 0.000 2.448 74 I HA 0.309 4.479 4.170 0.000 0.000 0.281 74 I C -0.276 175.668 176.117 -0.288 0.000 1.027 74 I CA -0.836 60.163 61.300 -0.502 0.000 1.111 74 I CB 1.348 38.958 38.000 -0.649 0.000 1.236 74 I HN 0.424 nan 8.210 nan 0.000 0.452 75 N N 4.811 123.374 118.700 -0.228 0.000 2.399 75 N HA 0.107 4.848 4.740 0.000 0.000 0.259 75 N C -0.445 174.987 175.510 -0.131 0.000 1.160 75 N CA 0.711 53.676 53.050 -0.142 0.000 0.946 75 N CB 0.666 39.090 38.487 -0.104 0.000 1.156 75 N HN 0.642 nan 8.380 nan 0.000 0.489 76 T N 1.403 115.892 114.554 -0.108 0.000 2.260 76 T HA -0.216 4.134 4.350 0.000 0.000 0.543 76 T C 0.229 174.865 174.700 -0.106 0.000 0.855 76 T CA 0.421 62.471 62.100 -0.083 0.000 2.888 76 T CB -1.110 67.723 68.868 -0.059 0.000 1.762 76 T HN 0.663 nan 8.240 nan 0.000 0.477 77 M N 2.588 122.123 119.600 -0.108 0.000 2.255 77 M HA 0.662 5.142 4.480 0.000 0.000 0.336 77 M C 0.130 176.404 176.300 -0.044 0.000 1.135 77 M CA -0.018 55.215 55.300 -0.112 0.000 1.145 77 M CB 0.882 33.424 32.600 -0.097 0.000 1.473 77 M HN 0.216 nan 8.290 nan 0.000 0.462 78 E N 1.966 122.164 120.200 -0.003 0.000 2.243 78 E HA 0.471 4.821 4.350 0.000 0.000 0.260 78 E C 0.518 177.136 176.600 0.029 0.000 0.985 78 E CA -0.085 56.327 56.400 0.020 0.000 0.858 78 E CB 1.605 31.335 29.700 0.050 0.000 1.210 78 E HN 0.874 nan 8.360 nan 0.000 0.411 79 A N 1.003 123.828 122.820 0.008 0.000 1.933 79 A HA -0.197 4.123 4.320 0.000 0.000 0.218 79 A C 1.425 179.017 177.584 0.013 0.000 1.175 79 A CA 1.809 53.841 52.037 -0.007 0.000 0.628 79 A CB -0.670 18.306 19.000 -0.039 0.000 0.814 79 A HN 0.662 nan 8.150 nan 0.000 0.444 80 E N -0.192 120.031 120.200 0.039 0.000 2.520 80 E HA -0.083 4.267 4.350 0.000 0.000 0.201 80 E C -0.233 176.430 176.600 0.105 0.000 1.122 80 E CA 0.736 57.168 56.400 0.053 0.000 0.896 80 E CB -0.164 29.577 29.700 0.069 0.000 0.891 80 E HN 0.427 nan 8.360 nan 0.000 0.533 81 D N 0.970 121.451 120.400 0.135 0.000 2.369 81 D HA 0.127 4.767 4.640 0.000 0.000 0.211 81 D C 0.113 176.500 176.300 0.146 0.000 1.077 81 D CA 0.056 54.208 54.000 0.252 0.000 0.842 81 D CB 0.512 41.489 40.800 0.296 0.000 0.947 81 D HN 0.311 nan 8.370 nan 0.000 0.509 82 A N 0.885 123.723 122.820 0.030 0.000 2.491 82 A HA 0.548 4.868 4.320 0.000 0.000 0.261 82 A C 0.463 177.960 177.584 -0.144 0.000 1.101 82 A CA 0.418 52.432 52.037 -0.037 0.000 0.772 82 A CB 0.098 19.069 19.000 -0.048 0.000 1.043 82 A HN 0.211 nan 8.150 nan 0.000 0.501 83 A N 2.097 124.760 122.820 -0.261 0.000 2.375 83 A HA 0.707 5.027 4.320 0.000 0.000 0.299 83 A C -0.410 176.814 177.584 -0.600 0.000 1.044 83 A CA -0.293 51.471 52.037 -0.455 0.000 0.585 83 A CB 0.111 18.741 19.000 -0.618 0.000 1.438 83 A HN 0.953 nan 8.150 nan 0.000 0.574 84 T N 1.280 115.419 114.554 -0.691 0.000 2.791 84 T HA 0.588 4.938 4.350 0.000 0.000 0.288 84 T C -1.334 172.879 174.700 -0.812 0.000 0.999 84 T CA 0.226 61.953 62.100 -0.622 0.000 0.952 84 T CB 0.080 68.655 68.868 -0.489 0.000 0.938 84 T HN 0.356 nan 8.240 nan 0.000 0.444 85 Y N 2.136 122.337 120.300 -0.165 0.000 2.313 85 Y HA 0.390 4.940 4.550 -0.000 0.000 0.332 85 Y C 0.039 176.082 175.900 0.238 0.000 1.071 85 Y CA -0.897 57.210 58.100 0.011 0.000 1.169 85 Y CB 0.882 39.421 38.460 0.132 0.000 1.192 85 Y HN 0.606 nan 8.280 nan 0.000 0.487 86 Y N 3.053 123.669 120.300 0.528 0.000 2.328 86 Y HA 0.361 4.911 4.550 0.000 0.000 0.333 86 Y C 0.108 176.312 175.900 0.506 0.000 0.958 86 Y CA -1.371 56.979 58.100 0.418 0.000 1.167 86 Y CB 1.048 39.638 38.460 0.217 0.000 1.151 86 Y HN 0.692 nan 8.280 nan 0.000 0.470 87 c N 3.128 121.945 118.600 0.361 0.000 2.463 87 c HA 0.625 5.195 4.570 0.000 0.000 0.380 87 c C -0.321 173.763 174.090 -0.010 0.000 1.264 87 c CA -0.382 55.766 56.329 -0.302 0.000 2.161 87 c CB 1.036 42.880 42.510 -1.110 0.000 2.515 87 c HN 0.841 nan 8.230 nan 0.000 0.565 88 Q N 2.161 121.943 119.800 -0.031 0.000 2.379 88 Q HA 0.575 4.915 4.340 0.000 0.000 0.278 88 Q C -1.524 174.335 176.000 -0.236 0.000 1.068 88 Q CA -0.068 55.690 55.803 -0.075 0.000 0.816 88 Q CB 2.495 31.258 28.738 0.043 0.000 1.387 88 Q HN 1.020 nan 8.270 nan 0.000 0.413 89 Q N 1.489 121.105 119.800 -0.308 0.000 2.433 89 Q HA 0.583 4.923 4.340 0.000 0.000 0.279 89 Q C -1.221 174.685 176.000 -0.157 0.000 1.105 89 Q CA -0.545 55.088 55.803 -0.282 0.000 0.815 89 Q CB 1.564 30.140 28.738 -0.270 0.000 1.403 89 Q HN 0.704 nan 8.270 nan 0.000 0.435 90 W N 1.864 123.006 121.300 -0.263 0.000 0.791 90 W HA 0.264 4.924 4.660 0.000 0.000 0.228 90 W C -0.111 176.349 176.519 -0.098 0.000 0.764 90 W CA 0.013 57.252 57.345 -0.176 0.000 1.404 90 W CB 0.530 29.910 29.460 -0.133 0.000 0.875 90 W HN 0.894 nan 8.180 nan 0.000 0.404 91 S N 0.017 115.799 115.700 0.136 0.000 2.593 91 S HA 0.274 4.745 4.470 0.000 0.000 0.217 91 S C 0.317 174.988 174.600 0.118 0.000 0.966 91 S CA 0.384 58.645 58.200 0.100 0.000 0.914 91 S CB 0.133 63.368 63.200 0.060 0.000 0.776 91 S HN -0.034 nan 8.310 nan 0.000 0.523 92 S N 0.479 116.269 115.700 0.149 0.000 2.626 92 S HA 0.325 4.795 4.470 0.000 0.000 0.275 92 S C -1.154 173.542 174.600 0.160 0.000 1.175 92 S CA -0.819 57.460 58.200 0.131 0.000 0.982 92 S CB 0.998 64.231 63.200 0.055 0.000 1.093 92 S HN 0.592 nan 8.310 nan 0.000 0.472 93 H N 3.949 123.090 119.070 0.119 0.000 2.629 93 H HA 0.490 5.046 4.556 0.000 0.000 0.357 93 H C -2.020 173.294 175.328 -0.023 0.000 1.121 93 H CA -0.686 55.410 56.048 0.081 0.000 1.406 93 H CB 0.687 30.544 29.762 0.159 0.000 1.456 93 H HN 0.334 nan 8.280 nan 0.000 0.579 94 P HA 0.080 nan 4.420 nan 0.000 0.282 94 P C -0.961 175.918 177.300 -0.701 0.000 1.259 94 P CA -0.886 61.731 63.100 -0.804 0.000 0.826 94 P CB 1.233 32.614 31.700 -0.532 0.000 1.064 95 Q N 1.134 120.232 119.800 -1.171 0.000 2.540 95 Q HA 0.206 4.546 4.340 0.000 0.000 0.256 95 Q C -0.393 175.185 176.000 -0.704 0.000 1.084 95 Q CA 0.427 55.606 55.803 -1.040 0.000 0.956 95 Q CB -0.816 26.979 28.738 -1.573 0.000 1.303 95 Q HN 0.610 nan 8.270 nan 0.000 0.509 96 T N -1.526 112.664 114.554 -0.606 0.000 2.982 96 T HA 0.666 5.016 4.350 0.000 0.000 0.321 96 T C -0.815 173.611 174.700 -0.457 0.000 1.229 96 T CA -0.775 61.058 62.100 -0.445 0.000 1.044 96 T CB 0.571 69.285 68.868 -0.257 0.000 1.184 96 T HN 0.376 nan 8.240 nan 0.000 0.477 97 F N 0.797 120.617 119.950 -0.217 0.000 2.450 97 F HA 0.762 5.289 4.527 -0.000 0.000 0.328 97 F C 1.384 177.073 175.800 -0.185 0.000 1.068 97 F CA -0.289 57.585 58.000 -0.209 0.000 1.007 97 F CB 1.215 40.040 39.000 -0.292 0.000 1.251 97 F HN 1.007 nan 8.300 nan 0.000 0.492 98 G N -0.337 108.512 108.800 0.082 0.000 2.543 98 G HA2 0.403 4.363 3.960 0.000 0.000 0.290 98 G HA3 0.403 4.363 3.960 0.000 0.000 0.290 98 G C 0.901 175.787 174.900 -0.023 0.000 1.310 98 G CA -0.306 44.814 45.100 0.033 0.000 1.025 98 G HN 0.884 nan 8.290 nan 0.000 0.502 99 G N -1.608 107.212 108.800 0.034 0.000 2.572 99 G HA2 0.461 4.421 3.960 0.000 0.000 0.216 99 G HA3 0.461 4.421 3.960 0.000 0.000 0.216 99 G C 0.996 175.968 174.900 0.121 0.000 1.133 99 G CA 0.993 46.107 45.100 0.024 0.000 0.791 99 G HN 1.983 nan 8.290 nan 0.000 0.538 100 G N -1.785 107.184 108.800 0.282 0.000 2.712 100 G HA2 0.155 4.115 3.960 0.000 0.000 0.686 100 G HA3 0.155 4.115 3.960 0.000 0.000 0.686 100 G C -0.582 174.515 174.900 0.328 0.000 1.321 100 G CA -0.335 45.100 45.100 0.559 0.000 0.813 100 G HN 0.660 nan 8.290 nan 0.000 0.599 101 T N 1.744 116.469 114.554 0.283 0.000 2.881 101 T HA 0.579 4.929 4.350 0.000 0.000 0.290 101 T C -0.107 174.654 174.700 0.102 0.000 1.000 101 T CA -0.679 61.544 62.100 0.204 0.000 0.978 101 T CB 1.824 70.850 68.868 0.264 0.000 0.997 101 T HN 0.615 nan 8.240 nan 0.000 0.443 102 K N 2.694 123.130 120.400 0.061 0.000 2.316 102 K HA 0.461 4.781 4.320 0.000 0.000 0.267 102 K C -0.909 175.704 176.600 0.021 0.000 1.025 102 K CA -0.821 55.460 56.287 -0.010 0.000 0.896 102 K CB 0.940 33.438 32.500 -0.003 0.000 1.124 102 K HN 0.291 nan 8.250 nan 0.000 0.451 103 L N 3.673 124.896 121.223 0.000 0.000 2.326 103 L HA 0.241 4.581 4.340 0.000 0.000 0.278 103 L C -0.612 176.275 176.870 0.028 0.000 1.092 103 L CA 0.519 55.392 54.840 0.055 0.000 0.810 103 L CB 0.799 42.939 42.059 0.136 0.000 1.153 103 L HN 0.586 nan 8.230 nan 0.000 0.439 104 E N 5.101 125.333 120.200 0.054 0.000 2.293 104 E HA 0.463 4.813 4.350 0.000 0.000 0.270 104 E C -1.191 175.452 176.600 0.072 0.000 0.879 104 E CA -0.679 55.762 56.400 0.070 0.000 0.756 104 E CB 2.221 31.981 29.700 0.100 0.000 1.208 104 E HN 0.492 nan 8.360 nan 0.000 0.428 105 I N 2.594 123.203 120.570 0.065 0.000 2.353 105 I HA 0.280 4.450 4.170 0.000 0.000 0.293 105 I C -0.223 175.931 176.117 0.062 0.000 0.992 105 I CA -0.714 60.606 61.300 0.035 0.000 1.268 105 I CB 0.615 38.601 38.000 -0.022 0.000 1.387 105 I HN 0.267 nan 8.210 nan 0.000 0.478 106 L N 7.063 128.309 121.223 0.039 0.000 2.264 106 L HA 0.550 4.890 4.340 0.000 0.000 0.289 106 L C 0.155 176.971 176.870 -0.090 0.000 1.044 106 L CA -0.444 54.432 54.840 0.060 0.000 0.807 106 L CB 0.732 42.838 42.059 0.079 0.000 1.192 106 L HN 0.780 nan 8.230 nan 0.000 0.425 107 R N 2.766 123.078 120.500 -0.313 0.000 2.947 107 R HA 0.906 5.246 4.340 0.000 0.000 0.253 107 R C -0.844 175.249 176.300 -0.345 0.000 1.208 107 R CA -0.939 54.931 56.100 -0.385 0.000 1.012 107 R CB 1.017 30.999 30.300 -0.531 0.000 1.267 107 R HN 0.427 nan 8.270 nan 0.000 0.473 108 A N 0.474 123.175 122.820 -0.199 0.000 2.287 108 A HA 0.283 4.603 4.320 0.000 0.000 0.273 108 A C -0.510 177.091 177.584 0.029 0.000 1.091 108 A CA -0.627 51.385 52.037 -0.042 0.000 0.817 108 A CB 0.008 18.997 19.000 -0.018 0.000 1.069 108 A HN 0.710 nan 8.150 nan 0.000 0.492 109 D N -0.134 120.358 120.400 0.154 0.000 2.474 109 D HA 0.316 4.956 4.640 0.000 0.000 0.232 109 D C 0.130 176.525 176.300 0.159 0.000 1.177 109 D CA 1.843 55.984 54.000 0.235 0.000 0.876 109 D CB 0.523 41.426 40.800 0.171 0.000 1.208 109 D HN 0.813 nan 8.370 nan 0.000 0.464 110 A N 0.896 123.824 122.820 0.181 0.000 2.913 110 A HA 0.505 4.825 4.320 0.000 0.000 0.284 110 A C 0.025 177.639 177.584 0.050 0.000 1.273 110 A CA -0.300 51.800 52.037 0.104 0.000 0.899 110 A CB 0.026 19.096 19.000 0.117 0.000 1.444 110 A HN 0.608 nan 8.150 nan 0.000 0.586 111 A N 3.489 126.263 122.820 -0.076 0.000 2.608 111 A HA 0.437 4.757 4.320 0.000 0.000 0.239 111 A C -0.780 176.785 177.584 -0.032 0.000 1.018 111 A CA 0.393 52.321 52.037 -0.183 0.000 0.766 111 A CB -0.520 18.416 19.000 -0.106 0.000 0.928 111 A HN 0.627 nan 8.150 nan 0.000 0.512 112 P HA -0.030 nan 4.420 nan 0.000 0.279 112 P C 0.122 177.486 177.300 0.107 0.000 1.452 112 P CA 0.527 63.705 63.100 0.131 0.000 1.090 112 P CB 0.169 31.863 31.700 -0.010 0.000 1.134 113 T N -1.499 113.127 114.554 0.119 0.000 3.795 113 T HA 0.193 4.543 4.350 0.000 0.000 0.215 113 T C -0.387 174.388 174.700 0.125 0.000 0.588 113 T CA -0.502 61.658 62.100 0.101 0.000 1.174 113 T CB -0.479 68.451 68.868 0.103 0.000 1.136 113 T HN 0.112 nan 8.240 nan 0.000 0.538 114 V N 1.660 121.626 119.914 0.086 0.000 3.051 114 V HA 0.672 4.792 4.120 0.000 0.000 0.306 114 V C 0.594 176.766 176.094 0.129 0.000 1.083 114 V CA -0.247 62.111 62.300 0.097 0.000 1.104 114 V CB 1.457 33.287 31.823 0.013 0.000 1.027 114 V HN 0.801 nan 8.190 nan 0.000 0.483 115 S N 2.349 118.161 115.700 0.187 0.000 2.653 115 S HA 0.423 4.893 4.470 0.000 0.000 0.268 115 S C -0.826 173.885 174.600 0.186 0.000 1.153 115 S CA -0.354 57.969 58.200 0.206 0.000 1.036 115 S CB 1.237 64.776 63.200 0.565 0.000 1.103 115 S HN 0.586 nan 8.310 nan 0.000 0.466 116 I N 3.292 123.793 120.570 -0.115 0.000 2.440 116 I HA 0.648 4.818 4.170 0.000 0.000 0.294 116 I C -1.576 174.294 176.117 -0.411 0.000 0.995 116 I CA -0.392 60.870 61.300 -0.063 0.000 1.306 116 I CB 0.292 38.297 38.000 0.009 0.000 1.407 116 I HN 0.487 nan 8.210 nan 0.000 0.501 117 F N 7.409 127.206 119.950 -0.256 0.000 2.539 117 F HA 0.479 5.005 4.527 -0.000 0.000 0.328 117 F C -2.293 173.197 175.800 -0.516 0.000 1.148 117 F CA -2.438 55.333 58.000 -0.381 0.000 0.940 117 F CB 1.207 40.004 39.000 -0.338 0.000 1.194 117 F HN 0.308 nan 8.300 nan 0.000 0.438 118 P HA 0.168 nan 4.420 nan 0.000 0.271 118 P C -2.453 174.678 177.300 -0.282 0.000 1.233 118 P CA -0.973 61.695 63.100 -0.719 0.000 0.764 118 P CB 0.108 31.362 31.700 -0.745 0.000 0.825 119 P HA -0.131 nan 4.420 nan 0.000 0.257 119 P C 0.172 177.391 177.300 -0.135 0.000 1.144 119 P CA 0.744 63.686 63.100 -0.265 0.000 0.761 119 P CB -0.099 31.302 31.700 -0.499 0.000 0.734 120 S N 2.009 117.648 115.700 -0.101 0.000 2.550 120 S HA -0.057 4.413 4.470 0.000 0.000 0.285 120 S C 1.579 176.163 174.600 -0.026 0.000 1.326 120 S CA 0.239 58.409 58.200 -0.051 0.000 1.037 120 S CB 0.225 63.398 63.200 -0.045 0.000 0.838 120 S HN 0.551 nan 8.310 nan 0.000 0.519 121 S N 1.383 117.082 115.700 -0.002 0.000 2.383 121 S HA -0.163 4.307 4.470 0.000 0.000 0.227 121 S C 1.349 175.956 174.600 0.011 0.000 1.026 121 S CA 1.064 59.275 58.200 0.019 0.000 0.981 121 S CB -0.711 62.503 63.200 0.023 0.000 0.818 121 S HN 0.819 nan 8.310 nan 0.000 0.472 122 E N 1.361 121.560 120.200 -0.001 0.000 2.150 122 E HA -0.102 4.248 4.350 0.000 0.000 0.193 122 E C 2.243 178.837 176.600 -0.010 0.000 0.985 122 E CA 1.086 57.485 56.400 -0.003 0.000 0.814 122 E CB -0.255 29.441 29.700 -0.006 0.000 0.752 122 E HN 0.749 nan 8.360 nan 0.000 0.466 123 Q N 0.573 120.359 119.800 -0.024 0.000 2.079 123 Q HA -0.122 4.218 4.340 0.000 0.000 0.200 123 Q C 2.089 178.075 176.000 -0.023 0.000 0.974 123 Q CA 0.889 56.671 55.803 -0.035 0.000 0.840 123 Q CB -0.028 28.671 28.738 -0.066 0.000 0.898 123 Q HN 0.316 nan 8.270 nan 0.000 0.430 124 L N 0.505 121.722 121.223 -0.011 0.000 2.187 124 L HA -0.137 4.203 4.340 0.000 0.000 0.213 124 L C 1.212 178.101 176.870 0.031 0.000 1.100 124 L CA 1.016 55.872 54.840 0.027 0.000 0.765 124 L CB -0.243 41.860 42.059 0.074 0.000 0.904 124 L HN 0.152 nan 8.230 nan 0.000 0.437 125 T N -0.050 114.515 114.554 0.019 0.000 4.029 125 T HA 0.119 4.470 4.350 0.000 0.000 0.226 125 T C 0.585 175.291 174.700 0.010 0.000 0.838 125 T CA 0.682 62.792 62.100 0.017 0.000 0.907 125 T CB -0.465 68.411 68.868 0.014 0.000 1.296 125 T HN 0.494 nan 8.240 nan 0.000 0.711 126 S N -1.441 114.265 115.700 0.010 0.000 4.264 126 S HA 0.305 4.775 4.470 0.000 0.000 0.079 126 S C 1.287 175.890 174.600 0.005 0.000 0.855 126 S CA -0.104 58.099 58.200 0.005 0.000 0.881 126 S CB -0.969 62.229 63.200 -0.003 0.000 0.809 126 S HN 0.744 nan 8.310 nan 0.000 0.753 127 G N 0.634 109.443 108.800 0.016 0.000 2.322 127 G HA2 -0.174 3.786 3.960 0.000 0.000 0.264 127 G HA3 -0.174 3.786 3.960 0.000 0.000 0.264 127 G C 0.852 175.760 174.900 0.012 0.000 0.992 127 G CA 0.453 45.566 45.100 0.021 0.000 0.624 127 G HN 1.762 nan 8.290 nan 0.000 0.543 128 G N -0.654 108.140 108.800 -0.009 0.000 2.507 128 G HA2 0.703 4.663 3.960 0.000 0.000 0.271 128 G HA3 0.703 4.663 3.960 0.000 0.000 0.271 128 G C -0.026 174.834 174.900 -0.067 0.000 1.189 128 G CA 0.320 45.397 45.100 -0.038 0.000 0.859 128 G HN 1.712 nan 8.290 nan 0.000 0.542 129 A N 0.839 123.583 122.820 -0.127 0.000 2.839 129 A HA 0.589 4.909 4.320 0.000 0.000 0.303 129 A C -0.221 177.167 177.584 -0.326 0.000 1.181 129 A CA -0.459 51.416 52.037 -0.270 0.000 0.808 129 A CB 0.625 19.454 19.000 -0.284 0.000 1.391 129 A HN 0.662 nan 8.150 nan 0.000 0.433 130 S N 0.951 116.478 115.700 -0.289 0.000 2.422 130 S HA 0.448 4.918 4.470 0.000 0.000 0.308 130 S C 0.049 174.475 174.600 -0.290 0.000 1.097 130 S CA -0.408 57.631 58.200 -0.268 0.000 1.099 130 S CB 1.292 64.378 63.200 -0.189 0.000 0.976 130 S HN 0.605 nan 8.310 nan 0.000 0.471 131 V N 5.160 124.887 119.914 -0.313 0.000 2.304 131 V HA 0.202 4.322 4.120 0.000 0.000 0.262 131 V C 0.200 176.292 176.094 -0.004 0.000 1.061 131 V CA -0.554 61.642 62.300 -0.172 0.000 0.872 131 V CB 0.412 32.154 31.823 -0.135 0.000 1.077 131 V HN 0.668 nan 8.190 nan 0.000 0.480 132 V N 3.569 123.474 119.914 -0.015 0.000 2.775 132 V HA 0.303 4.423 4.120 0.000 0.000 0.299 132 V C 0.295 176.462 176.094 0.121 0.000 1.062 132 V CA -0.246 62.020 62.300 -0.056 0.000 1.063 132 V CB 1.469 33.049 31.823 -0.405 0.000 0.994 132 V HN 0.953 nan 8.190 nan 0.000 0.483 133 c N 6.199 124.852 118.600 0.089 0.000 2.789 133 c HA 0.582 5.152 4.570 0.000 0.000 0.367 133 c C -0.601 173.537 174.090 0.080 0.000 1.062 133 c CA -0.852 55.535 56.329 0.097 0.000 1.297 133 c CB -0.585 41.924 42.510 -0.002 0.000 1.794 133 c HN 0.631 nan 8.230 nan 0.000 0.474 134 F N 4.456 124.490 119.950 0.139 0.000 2.375 134 F HA 0.690 5.217 4.527 0.000 0.000 0.313 134 F C 0.593 176.436 175.800 0.070 0.000 1.176 134 F CA -1.014 57.029 58.000 0.071 0.000 1.142 134 F CB 0.657 39.700 39.000 0.071 0.000 1.275 134 F HN 0.375 nan 8.300 nan 0.000 0.544 135 L N 2.281 123.693 121.223 0.315 0.000 2.595 135 L HA 0.295 4.635 4.340 0.000 0.000 0.259 135 L C -1.065 176.021 176.870 0.361 0.000 1.033 135 L CA -0.282 54.702 54.840 0.240 0.000 0.901 135 L CB 0.920 43.038 42.059 0.099 0.000 1.151 135 L HN 0.586 nan 8.230 nan 0.000 0.453 136 N N 3.249 122.108 118.700 0.265 0.000 2.456 136 N HA 0.324 5.064 4.740 0.000 0.000 0.288 136 N C -0.543 175.084 175.510 0.195 0.000 1.059 136 N CA -0.767 52.387 53.050 0.173 0.000 0.946 136 N CB 0.760 39.282 38.487 0.057 0.000 1.150 136 N HN 0.462 nan 8.380 nan 0.000 0.479 137 N N 1.820 120.558 118.700 0.062 0.000 2.573 137 N HA -0.194 4.546 4.740 0.000 0.000 0.280 137 N C -1.448 174.146 175.510 0.139 0.000 1.187 137 N CA 0.986 54.041 53.050 0.009 0.000 0.717 137 N CB -1.094 37.401 38.487 0.014 0.000 0.899 137 N HN 0.429 nan 8.380 nan 0.000 0.546 138 F N -0.570 119.478 119.950 0.164 0.000 2.640 138 F HA 0.856 5.383 4.527 0.000 0.000 0.324 138 F C -0.768 175.273 175.800 0.402 0.000 1.077 138 F CA -1.320 56.791 58.000 0.185 0.000 0.965 138 F CB 1.429 40.535 39.000 0.176 0.000 1.351 138 F HN 0.102 nan 8.300 nan 0.000 0.487 139 Y N 1.697 122.331 120.300 0.557 0.000 2.465 139 Y HA 0.438 4.988 4.550 0.000 0.000 0.323 139 Y C -2.970 173.269 175.900 0.565 0.000 1.191 139 Y CA -2.075 56.348 58.100 0.537 0.000 1.082 139 Y CB 2.054 40.664 38.460 0.251 0.000 1.334 139 Y HN 0.556 nan 8.280 nan 0.000 0.449 140 P HA 0.057 nan 4.420 nan 0.000 0.280 140 P C -0.325 176.956 177.300 -0.031 0.000 1.278 140 P CA 0.161 62.882 63.100 -0.631 0.000 0.787 140 P CB 0.931 32.369 31.700 -0.437 0.000 1.163 141 K N -1.008 119.213 120.400 -0.299 0.000 2.296 141 K HA 0.025 4.345 4.320 0.000 0.000 0.200 141 K C 0.059 176.679 176.600 0.032 0.000 1.048 141 K CA 0.590 56.736 56.287 -0.236 0.000 0.966 141 K CB -0.508 31.355 32.500 -1.062 0.000 0.754 141 K HN 0.274 nan 8.250 nan 0.000 0.466 142 D N 2.124 122.425 120.400 -0.165 0.000 2.389 142 D HA 0.112 4.752 4.640 0.000 0.000 0.263 142 D C -0.376 175.776 176.300 -0.246 0.000 1.255 142 D CA 0.708 54.605 54.000 -0.171 0.000 0.914 142 D CB 0.708 41.383 40.800 -0.208 0.000 1.116 142 D HN 0.237 nan 8.370 nan 0.000 0.502 143 I N 2.074 122.596 120.570 -0.079 0.000 2.775 143 I HA 0.171 4.341 4.170 0.000 0.000 0.295 143 I C -1.530 174.577 176.117 -0.015 0.000 1.287 143 I CA -0.730 60.466 61.300 -0.174 0.000 1.029 143 I CB 2.137 39.876 38.000 -0.435 0.000 1.282 143 I HN 0.050 nan 8.210 nan 0.000 0.426 144 N N 5.616 124.285 118.700 -0.052 0.000 2.399 144 N HA 0.393 5.133 4.740 0.000 0.000 0.280 144 N C -1.282 174.204 175.510 -0.040 0.000 1.008 144 N CA -0.198 52.850 53.050 -0.002 0.000 0.894 144 N CB 2.818 41.306 38.487 0.002 0.000 1.273 144 N HN 0.324 nan 8.380 nan 0.000 0.486 145 V N 2.483 122.381 119.914 -0.027 0.000 2.713 145 V HA 0.596 4.716 4.120 0.000 0.000 0.307 145 V C -0.514 175.573 176.094 -0.011 0.000 1.052 145 V CA -0.368 61.888 62.300 -0.073 0.000 0.967 145 V CB 1.541 33.315 31.823 -0.081 0.000 1.019 145 V HN 0.679 nan 8.190 nan 0.000 0.459 146 K N 5.258 125.611 120.400 -0.078 0.000 2.565 146 K HA 0.296 4.616 4.320 0.000 0.000 0.251 146 K C -2.168 174.402 176.600 -0.051 0.000 0.956 146 K CA -0.610 55.691 56.287 0.023 0.000 0.809 146 K CB 1.308 33.815 32.500 0.011 0.000 1.267 146 K HN 0.639 nan 8.250 nan 0.000 0.438 147 W N 2.736 124.045 121.300 0.014 0.000 2.448 147 W HA 0.465 5.125 4.660 -0.000 0.000 0.339 147 W C -0.158 176.369 176.519 0.012 0.000 1.124 147 W CA -0.482 56.879 57.345 0.027 0.000 1.262 147 W CB 1.333 30.820 29.460 0.044 0.000 1.251 147 W HN 0.339 nan 8.180 nan 0.000 0.597 148 K N 3.288 123.832 120.400 0.240 0.000 2.664 148 K HA 0.360 4.680 4.320 0.000 0.000 0.234 148 K C -0.922 175.709 176.600 0.052 0.000 0.980 148 K CA -0.526 55.822 56.287 0.102 0.000 0.996 148 K CB 1.126 33.641 32.500 0.025 0.000 1.190 148 K HN 0.343 nan 8.250 nan 0.000 0.479 149 I N 3.092 123.653 120.570 -0.014 0.000 2.416 149 I HA -0.031 4.139 4.170 0.000 0.000 0.288 149 I C 0.198 176.156 176.117 -0.264 0.000 1.051 149 I CA 0.142 61.299 61.300 -0.238 0.000 1.375 149 I CB 0.622 38.421 38.000 -0.336 0.000 1.407 149 I HN 0.661 nan 8.210 nan 0.000 0.516 150 D N 5.899 126.103 120.400 -0.327 0.000 2.692 150 D HA -0.197 4.443 4.640 0.000 0.000 0.233 150 D C 0.942 177.175 176.300 -0.112 0.000 1.172 150 D CA 1.382 55.267 54.000 -0.192 0.000 0.636 150 D CB -0.873 39.869 40.800 -0.096 0.000 1.028 150 D HN 1.125 nan 8.370 nan 0.000 0.419 151 G N -0.513 108.227 108.800 -0.100 0.000 2.298 151 G HA2 -0.193 3.767 3.960 0.000 0.000 0.287 151 G HA3 -0.193 3.767 3.960 0.000 0.000 0.287 151 G C 0.068 174.943 174.900 -0.042 0.000 1.075 151 G CA 0.765 45.830 45.100 -0.058 0.000 0.960 151 G HN 0.810 nan 8.290 nan 0.000 0.502 152 S N -1.419 114.256 115.700 -0.041 0.000 2.556 152 S HA 0.581 5.051 4.470 0.000 0.000 0.271 152 S C 0.080 174.680 174.600 0.000 0.000 1.135 152 S CA 0.000 58.186 58.200 -0.024 0.000 0.858 152 S CB 1.660 64.839 63.200 -0.035 0.000 1.114 152 S HN 0.725 nan 8.310 nan 0.000 0.468 153 E N 1.428 121.636 120.200 0.013 0.000 2.504 153 E HA 0.387 4.737 4.350 0.000 0.000 0.266 153 E C -0.317 176.310 176.600 0.045 0.000 1.239 153 E CA 0.756 57.178 56.400 0.036 0.000 1.064 153 E CB 0.349 30.066 29.700 0.028 0.000 0.996 153 E HN 0.507 nan 8.360 nan 0.000 0.479 154 R N 0.079 120.622 120.500 0.071 0.000 4.599 154 R HA 0.112 4.452 4.340 0.000 0.000 0.243 154 R C -1.413 174.933 176.300 0.076 0.000 1.010 154 R CA 0.094 56.230 56.100 0.061 0.000 1.340 154 R CB -0.309 30.033 30.300 0.069 0.000 1.223 154 R HN 0.643 nan 8.270 nan 0.000 0.609 155 Q N 1.242 121.062 119.800 0.034 0.000 2.089 155 Q HA 0.338 4.678 4.340 0.000 0.000 0.227 155 Q C -0.695 175.301 176.000 -0.006 0.000 0.774 155 Q CA -0.293 55.529 55.803 0.033 0.000 0.960 155 Q CB 0.898 29.663 28.738 0.044 0.000 1.179 155 Q HN 0.530 nan 8.270 nan 0.000 0.460 156 N N 0.457 119.145 118.700 -0.021 0.000 2.422 156 N HA 0.413 5.153 4.740 0.000 0.000 0.264 156 N C 0.618 176.087 175.510 -0.068 0.000 1.063 156 N CA 0.876 53.907 53.050 -0.031 0.000 0.959 156 N CB 1.286 39.763 38.487 -0.017 0.000 1.087 156 N HN 0.272 nan 8.380 nan 0.000 0.483 157 G N 0.202 108.960 108.800 -0.069 0.000 2.217 157 G HA2 -0.271 3.689 3.960 0.000 0.000 0.246 157 G HA3 -0.271 3.689 3.960 0.000 0.000 0.246 157 G C -0.002 174.807 174.900 -0.152 0.000 0.990 157 G CA -0.152 44.887 45.100 -0.101 0.000 0.627 157 G HN 0.498 nan 8.290 nan 0.000 0.522 158 V N 2.096 121.913 119.914 -0.162 0.000 2.572 158 V HA 0.530 4.650 4.120 0.000 0.000 0.291 158 V C 0.661 176.709 176.094 -0.077 0.000 1.039 158 V CA 0.323 62.507 62.300 -0.194 0.000 1.055 158 V CB 1.328 33.062 31.823 -0.149 0.000 0.969 158 V HN 0.338 nan 8.190 nan 0.000 0.482 159 L N 5.908 127.090 121.223 -0.069 0.000 2.409 159 L HA 0.588 4.928 4.340 0.000 0.000 0.272 159 L C -0.620 176.254 176.870 0.006 0.000 0.980 159 L CA -0.617 54.217 54.840 -0.010 0.000 0.826 159 L CB 2.080 44.127 42.059 -0.020 0.000 1.268 159 L HN 0.573 nan 8.230 nan 0.000 0.407 160 N N 1.440 120.153 118.700 0.022 0.000 2.384 160 N HA 0.554 5.295 4.740 0.000 0.000 0.301 160 N C -0.981 174.519 175.510 -0.017 0.000 1.133 160 N CA -0.506 52.487 53.050 -0.094 0.000 0.853 160 N CB 2.373 40.690 38.487 -0.283 0.000 1.241 160 N HN 0.421 nan 8.380 nan 0.000 0.502 161 S N 0.642 116.269 115.700 -0.122 0.000 2.689 161 S HA 0.393 4.863 4.470 0.000 0.000 0.274 161 S C -1.472 173.189 174.600 0.103 0.000 1.176 161 S CA -0.784 57.493 58.200 0.130 0.000 1.014 161 S CB 0.403 63.665 63.200 0.104 0.000 1.071 161 S HN 0.426 nan 8.310 nan 0.000 0.478 162 W N 3.051 124.403 121.300 0.085 0.000 2.359 162 W HA 0.395 5.055 4.660 -0.000 0.000 0.344 162 W C 0.905 177.467 176.519 0.071 0.000 1.170 162 W CA -0.758 56.648 57.345 0.102 0.000 1.296 162 W CB 1.543 31.052 29.460 0.081 0.000 1.197 162 W HN 0.724 nan 8.180 nan 0.000 0.618 163 T N -1.596 113.141 114.554 0.304 0.000 2.923 163 T HA 0.197 4.547 4.350 0.000 0.000 0.281 163 T C -0.616 174.217 174.700 0.222 0.000 0.995 163 T CA -0.702 61.504 62.100 0.177 0.000 0.985 163 T CB 1.959 70.874 68.868 0.078 0.000 1.114 163 T HN 0.160 nan 8.240 nan 0.000 0.548 164 D N 0.059 120.542 120.400 0.137 0.000 2.225 164 D HA 0.148 4.788 4.640 0.000 0.000 0.249 164 D C -0.007 176.345 176.300 0.086 0.000 1.052 164 D CA -0.415 53.675 54.000 0.151 0.000 0.909 164 D CB 1.218 42.058 40.800 0.067 0.000 1.186 164 D HN 0.656 nan 8.370 nan 0.000 0.431 165 Q N 1.968 121.824 119.800 0.093 0.000 2.757 165 Q HA -0.157 4.183 4.340 0.000 0.000 0.366 165 Q C -0.251 175.624 176.000 -0.208 0.000 1.083 165 Q CA 0.584 56.194 55.803 -0.322 0.000 1.146 165 Q CB 0.411 29.006 28.738 -0.238 0.000 1.060 165 Q HN 0.430 nan 8.270 nan 0.000 0.416 166 D N 1.845 122.090 120.400 -0.259 0.000 2.424 166 D HA -0.032 4.608 4.640 0.000 0.000 0.244 166 D C 0.728 176.945 176.300 -0.138 0.000 1.134 166 D CA 0.572 54.474 54.000 -0.163 0.000 0.881 166 D CB 1.040 41.745 40.800 -0.158 0.000 1.191 166 D HN 0.687 nan 8.370 nan 0.000 0.445 167 S N 3.706 119.346 115.700 -0.100 0.000 2.399 167 S HA -0.179 4.291 4.470 0.000 0.000 0.231 167 S C 1.399 175.960 174.600 -0.064 0.000 1.022 167 S CA 0.911 59.064 58.200 -0.079 0.000 0.983 167 S CB 0.118 63.276 63.200 -0.069 0.000 0.803 167 S HN 0.536 nan 8.310 nan 0.000 0.480 168 K N 1.538 121.897 120.400 -0.068 0.000 2.159 168 K HA 0.081 4.401 4.320 0.000 0.000 0.210 168 K C 1.700 178.257 176.600 -0.071 0.000 1.026 168 K CA 1.083 57.337 56.287 -0.055 0.000 0.959 168 K CB -0.334 32.139 32.500 -0.045 0.000 0.890 168 K HN 0.523 nan 8.250 nan 0.000 0.459 169 D N 0.049 120.397 120.400 -0.087 0.000 2.355 169 D HA 0.009 4.649 4.640 0.000 0.000 0.218 169 D C -0.200 176.015 176.300 -0.141 0.000 1.004 169 D CA 0.125 54.067 54.000 -0.098 0.000 0.880 169 D CB 0.240 40.990 40.800 -0.084 0.000 0.911 169 D HN -0.067 nan 8.370 nan 0.000 0.528 170 S N -0.743 114.855 115.700 -0.170 0.000 3.641 170 S HA -0.190 4.280 4.470 0.000 0.000 0.346 170 S C 0.357 174.784 174.600 -0.289 0.000 1.074 170 S CA 0.958 59.019 58.200 -0.232 0.000 1.026 170 S CB -2.544 60.530 63.200 -0.210 0.000 0.908 170 S HN 0.846 nan 8.310 nan 0.000 0.479 171 T N -1.719 112.657 114.554 -0.297 0.000 2.940 171 T HA 0.795 5.145 4.350 0.000 0.000 0.288 171 T C -0.395 173.990 174.700 -0.525 0.000 1.045 171 T CA -0.753 61.186 62.100 -0.268 0.000 1.018 171 T CB 1.337 70.126 68.868 -0.131 0.000 1.151 171 T HN 0.160 nan 8.240 nan 0.000 0.529 172 Y N -0.409 119.677 120.300 -0.357 0.000 2.602 172 Y HA 0.688 5.239 4.550 0.000 0.000 0.330 172 Y C 0.468 175.861 175.900 -0.845 0.000 1.114 172 Y CA -0.831 56.953 58.100 -0.527 0.000 1.182 172 Y CB 2.494 40.622 38.460 -0.553 0.000 1.305 172 Y HN 0.779 nan 8.280 nan 0.000 0.502 173 S N 2.709 118.253 115.700 -0.259 0.000 2.546 173 S HA 0.586 5.056 4.470 0.000 0.000 0.272 173 S C -1.452 173.233 174.600 0.141 0.000 1.140 173 S CA -0.839 57.322 58.200 -0.066 0.000 0.920 173 S CB 1.778 64.940 63.200 -0.062 0.000 1.083 173 S HN 0.586 nan 8.310 nan 0.000 0.476 174 M N 3.200 122.964 119.600 0.274 0.000 2.446 174 M HA 0.573 5.053 4.480 0.000 0.000 0.294 174 M C -1.287 175.002 176.300 -0.017 0.000 1.158 174 M CA -0.408 54.874 55.300 -0.029 0.000 0.899 174 M CB 2.074 34.359 32.600 -0.526 0.000 1.687 174 M HN 0.752 nan 8.290 nan 0.000 0.455 175 S N 2.717 118.394 115.700 -0.037 0.000 2.501 175 S HA 0.715 5.185 4.470 0.000 0.000 0.301 175 S C -0.788 173.816 174.600 0.006 0.000 1.096 175 S CA -0.546 57.731 58.200 0.129 0.000 1.063 175 S CB 1.786 65.153 63.200 0.277 0.000 1.042 175 S HN 0.730 nan 8.310 nan 0.000 0.494 176 S N 1.723 117.485 115.700 0.103 0.000 2.502 176 S HA 0.704 5.174 4.470 0.000 0.000 0.304 176 S C -1.091 173.668 174.600 0.265 0.000 1.097 176 S CA -0.458 57.848 58.200 0.177 0.000 1.045 176 S CB 1.020 64.410 63.200 0.316 0.000 1.019 176 S HN 0.841 nan 8.310 nan 0.000 0.481 177 T N 5.369 119.971 114.554 0.080 0.000 2.906 177 T HA 0.347 4.697 4.350 0.000 0.000 0.302 177 T C -0.973 173.539 174.700 -0.314 0.000 1.002 177 T CA -0.459 61.595 62.100 -0.076 0.000 0.988 177 T CB 0.946 69.768 68.868 -0.078 0.000 0.972 177 T HN 0.544 nan 8.240 nan 0.000 0.447 178 L N 4.023 124.828 121.223 -0.696 0.000 2.290 178 L HA 0.617 4.957 4.340 0.000 0.000 0.284 178 L C -0.186 176.411 176.870 -0.455 0.000 1.078 178 L CA 0.458 54.830 54.840 -0.779 0.000 0.815 178 L CB 0.558 41.794 42.059 -1.371 0.000 1.162 178 L HN 0.575 nan 8.230 nan 0.000 0.435 179 T N 6.493 120.866 114.554 -0.302 0.000 2.855 179 T HA 0.769 5.119 4.350 0.000 0.000 0.281 179 T C -0.387 174.223 174.700 -0.151 0.000 1.007 179 T CA -0.427 61.547 62.100 -0.210 0.000 1.009 179 T CB 1.216 69.994 68.868 -0.150 0.000 0.983 179 T HN 0.537 nan 8.240 nan 0.000 0.455 180 L N 1.224 122.375 121.223 -0.120 0.000 2.491 180 L HA 0.585 4.925 4.340 0.000 0.000 0.254 180 L C 0.179 177.046 176.870 -0.005 0.000 1.048 180 L CA -1.428 53.392 54.840 -0.034 0.000 0.855 180 L CB 2.258 44.338 42.059 0.034 0.000 1.466 180 L HN 0.655 nan 8.230 nan 0.000 0.409 181 T N -2.910 111.671 114.554 0.046 0.000 2.897 181 T HA 0.146 4.497 4.350 0.000 0.000 0.294 181 T C 0.796 175.562 174.700 0.110 0.000 1.004 181 T CA -0.655 61.478 62.100 0.054 0.000 1.106 181 T CB 1.748 70.646 68.868 0.052 0.000 0.949 181 T HN 0.716 nan 8.240 nan 0.000 0.520 182 K N 1.259 121.718 120.400 0.098 0.000 2.144 182 K HA -0.262 4.058 4.320 0.000 0.000 0.209 182 K C 1.189 177.902 176.600 0.188 0.000 1.047 182 K CA 2.190 58.574 56.287 0.161 0.000 0.927 182 K CB -0.168 32.396 32.500 0.106 0.000 0.716 182 K HN 0.665 nan 8.250 nan 0.000 0.454 183 D N 0.112 120.582 120.400 0.117 0.000 2.091 183 D HA -0.165 4.475 4.640 0.000 0.000 0.199 183 D C 1.866 178.230 176.300 0.106 0.000 0.980 183 D CA 1.189 55.239 54.000 0.083 0.000 0.831 183 D CB -0.376 40.454 40.800 0.050 0.000 0.987 183 D HN 0.325 nan 8.370 nan 0.000 0.460 184 E N 0.496 120.776 120.200 0.134 0.000 2.114 184 E HA -0.265 4.085 4.350 0.000 0.000 0.199 184 E C 2.109 178.905 176.600 0.326 0.000 1.008 184 E CA 1.194 57.706 56.400 0.186 0.000 0.810 184 E CB -0.585 29.212 29.700 0.162 0.000 0.739 184 E HN 0.395 nan 8.360 nan 0.000 0.456 185 Y N 1.194 121.605 120.300 0.184 0.000 2.109 185 Y HA -0.075 4.475 4.550 0.000 0.000 0.285 185 Y C 1.987 178.055 175.900 0.281 0.000 1.131 185 Y CA 2.311 60.569 58.100 0.264 0.000 1.121 185 Y CB -0.721 37.801 38.460 0.104 0.000 0.987 185 Y HN 0.108 nan 8.280 nan 0.000 0.495 186 E N 0.271 120.403 120.200 -0.113 0.000 2.233 186 E HA -0.250 4.100 4.350 0.000 0.000 0.199 186 E C 1.362 177.859 176.600 -0.171 0.000 1.004 186 E CA 1.288 57.543 56.400 -0.243 0.000 0.819 186 E CB -0.279 29.373 29.700 -0.081 0.000 0.738 186 E HN 0.559 nan 8.360 nan 0.000 0.478 187 R N 0.478 120.900 120.500 -0.130 0.000 3.192 187 R HA 0.103 4.443 4.340 0.000 0.000 0.264 187 R C -0.243 175.696 176.300 -0.603 0.000 1.464 187 R CA 0.153 56.078 56.100 -0.291 0.000 1.309 187 R CB -0.037 30.091 30.300 -0.286 0.000 1.283 187 R HN 0.075 nan 8.270 nan 0.000 0.584 188 H N -1.004 117.995 119.070 -0.119 0.000 2.948 188 H HA 0.211 4.768 4.556 0.000 0.000 0.315 188 H C -0.719 174.462 175.328 -0.244 0.000 1.360 188 H CA -0.842 55.092 56.048 -0.192 0.000 1.125 188 H CB 1.716 31.330 29.762 -0.247 0.000 1.844 188 H HN 0.129 nan 8.280 nan 0.000 0.529 189 N N -0.755 117.831 118.700 -0.189 0.000 3.013 189 N HA -0.045 4.695 4.740 0.000 0.000 0.250 189 N C -0.076 175.230 175.510 -0.339 0.000 0.997 189 N CA 0.158 53.087 53.050 -0.201 0.000 1.052 189 N CB 0.798 39.207 38.487 -0.131 0.000 1.663 189 N HN 0.287 nan 8.380 nan 0.000 0.641 190 S N 0.122 115.605 115.700 -0.362 0.000 2.481 190 S HA 0.186 4.656 4.470 0.000 0.000 0.276 190 S C -1.368 172.916 174.600 -0.526 0.000 1.247 190 S CA -0.162 57.827 58.200 -0.351 0.000 1.053 190 S CB -0.166 62.910 63.200 -0.208 0.000 0.925 190 S HN 0.279 nan 8.310 nan 0.000 0.491 191 Y N 3.313 123.452 120.300 -0.269 0.000 2.488 191 Y HA 0.280 4.830 4.550 0.000 0.000 0.330 191 Y C 0.779 176.674 175.900 -0.007 0.000 1.013 191 Y CA -0.786 57.256 58.100 -0.095 0.000 1.304 191 Y CB 1.469 39.851 38.460 -0.131 0.000 1.098 191 Y HN 0.768 nan 8.280 nan 0.000 0.498 192 T N -0.896 113.733 114.554 0.125 0.000 2.943 192 T HA 0.523 4.873 4.350 0.000 0.000 0.284 192 T C -0.624 174.004 174.700 -0.120 0.000 1.015 192 T CA -0.685 61.427 62.100 0.020 0.000 1.042 192 T CB 1.681 70.533 68.868 -0.028 0.000 1.055 192 T HN 0.627 nan 8.240 nan 0.000 0.500 193 c N 3.035 121.466 118.600 -0.281 0.000 2.383 193 c HA 0.553 5.123 4.570 0.000 0.000 0.330 193 c C -0.433 173.440 174.090 -0.361 0.000 1.168 193 c CA -0.435 55.524 56.329 -0.618 0.000 1.374 193 c CB -0.398 41.665 42.510 -0.746 0.000 2.014 193 c HN 1.025 nan 8.230 nan 0.000 0.439 194 E N 3.464 123.468 120.200 -0.327 0.000 2.151 194 E HA 0.615 4.965 4.350 0.000 0.000 0.275 194 E C -0.510 175.986 176.600 -0.174 0.000 0.936 194 E CA -0.192 56.095 56.400 -0.188 0.000 0.777 194 E CB 1.870 31.500 29.700 -0.117 0.000 1.108 194 E HN 0.819 nan 8.360 nan 0.000 0.401 195 A N 2.876 125.617 122.820 -0.133 0.000 2.318 195 A HA 0.507 4.827 4.320 0.000 0.000 0.317 195 A C -0.458 177.083 177.584 -0.072 0.000 1.159 195 A CA -0.597 51.369 52.037 -0.117 0.000 0.799 195 A CB 1.222 20.145 19.000 -0.128 0.000 1.194 195 A HN 0.474 nan 8.150 nan 0.000 0.479 196 T N 3.327 117.845 114.554 -0.060 0.000 2.772 196 T HA 0.524 4.874 4.350 0.000 0.000 0.288 196 T C -0.696 174.000 174.700 -0.006 0.000 0.994 196 T CA -0.129 61.956 62.100 -0.024 0.000 0.951 196 T CB 0.303 69.157 68.868 -0.024 0.000 0.933 196 T HN 0.714 nan 8.240 nan 0.000 0.447 197 H N 1.947 120.970 119.070 -0.079 0.000 2.928 197 H HA 0.391 4.947 4.556 0.000 0.000 0.371 197 H C 0.864 176.181 175.328 -0.018 0.000 1.186 197 H CA -0.948 55.057 56.048 -0.072 0.000 1.134 197 H CB 2.026 31.721 29.762 -0.113 0.000 1.824 197 H HN 0.555 nan 8.280 nan 0.000 0.554 198 K N 0.957 121.532 120.400 0.291 0.000 2.089 198 K HA -0.173 4.147 4.320 0.000 0.000 0.210 198 K C 1.177 177.941 176.600 0.272 0.000 1.048 198 K CA 2.351 58.789 56.287 0.252 0.000 0.926 198 K CB -0.283 32.325 32.500 0.180 0.000 0.714 198 K HN 0.707 nan 8.250 nan 0.000 0.448 199 T N -1.700 113.063 114.554 0.349 0.000 3.026 199 T HA -0.069 4.281 4.350 0.000 0.000 0.271 199 T C 0.839 175.575 174.700 0.060 0.000 1.149 199 T CA 0.798 62.954 62.100 0.094 0.000 1.088 199 T CB -0.148 68.663 68.868 -0.095 0.000 0.857 199 T HN 0.170 nan 8.240 nan 0.000 0.551 200 S N -1.964 113.783 115.700 0.079 0.000 2.547 200 S HA 0.472 4.942 4.470 0.000 0.000 0.270 200 S C 0.560 175.185 174.600 0.042 0.000 1.150 200 S CA -0.440 57.787 58.200 0.044 0.000 0.850 200 S CB 1.566 64.781 63.200 0.024 0.000 1.118 200 S HN 0.103 nan 8.310 nan 0.000 0.461 201 T N 1.829 116.399 114.554 0.027 0.000 2.939 201 T HA 0.143 4.493 4.350 0.000 0.000 0.254 201 T C 0.696 175.403 174.700 0.011 0.000 1.041 201 T CA 1.029 63.141 62.100 0.019 0.000 1.142 201 T CB -0.231 68.646 68.868 0.015 0.000 0.874 201 T HN 0.813 nan 8.240 nan 0.000 0.452 202 S N 3.468 119.173 115.700 0.008 0.000 2.430 202 S HA 0.418 4.888 4.470 0.000 0.000 0.289 202 S C -2.567 172.031 174.600 -0.003 0.000 1.143 202 S CA -1.521 56.679 58.200 0.000 0.000 1.067 202 S CB 0.656 63.855 63.200 -0.001 0.000 0.964 202 S HN 0.147 nan 8.310 nan 0.000 0.485 203 P HA 0.072 nan 4.420 nan 0.000 0.270 203 P C -0.573 176.711 177.300 -0.026 0.000 1.216 203 P CA -0.153 62.935 63.100 -0.019 0.000 0.788 203 P CB 0.440 32.123 31.700 -0.029 0.000 0.883 204 I N 1.216 121.764 120.570 -0.037 0.000 2.307 204 I HA 0.157 4.327 4.170 0.000 0.000 0.289 204 I C 0.686 176.767 176.117 -0.060 0.000 1.021 204 I CA -0.963 60.313 61.300 -0.040 0.000 1.224 204 I CB 1.336 39.314 38.000 -0.037 0.000 1.376 204 I HN 0.120 nan 8.210 nan 0.000 0.470 205 V N 3.991 123.874 119.914 -0.053 0.000 2.713 205 V HA 0.641 4.761 4.120 0.000 0.000 0.307 205 V C -0.247 175.814 176.094 -0.056 0.000 1.052 205 V CA -0.552 61.709 62.300 -0.066 0.000 0.967 205 V CB 1.734 33.526 31.823 -0.051 0.000 1.019 205 V HN 0.681 nan 8.190 nan 0.000 0.459 206 K N 2.984 123.344 120.400 -0.067 0.000 2.707 206 K HA 0.399 4.719 4.320 0.000 0.000 0.283 206 K C -0.949 175.649 176.600 -0.004 0.000 1.105 206 K CA -0.031 56.233 56.287 -0.038 0.000 1.018 206 K CB 1.928 34.400 32.500 -0.047 0.000 1.315 206 K HN 1.133 nan 8.250 nan 0.000 0.495 207 S N 1.475 117.202 115.700 0.045 0.000 2.715 207 S HA 0.878 5.349 4.470 0.000 0.000 0.307 207 S C -0.506 174.229 174.600 0.224 0.000 1.119 207 S CA -0.832 57.446 58.200 0.129 0.000 0.937 207 S CB 1.540 64.760 63.200 0.033 0.000 1.150 207 S HN 0.435 nan 8.310 nan 0.000 0.521 208 F N -1.172 118.824 119.950 0.076 0.000 2.631 208 F HA 0.720 5.247 4.527 0.000 0.000 0.308 208 F C -1.498 174.384 175.800 0.138 0.000 1.097 208 F CA -1.015 57.029 58.000 0.073 0.000 0.952 208 F CB 1.347 40.381 39.000 0.056 0.000 1.307 208 F HN 0.479 nan 8.300 nan 0.000 0.450 209 N N 2.419 121.087 118.700 -0.054 0.000 2.342 209 N HA 0.350 5.090 4.740 0.000 0.000 0.293 209 N C 0.272 175.815 175.510 0.054 0.000 1.026 209 N CA -0.739 52.233 53.050 -0.130 0.000 0.857 209 N CB 2.469 40.917 38.487 -0.066 0.000 1.256 209 N HN 0.743 nan 8.380 nan 0.000 0.484 210 R N 0.875 121.401 120.500 0.042 0.000 2.117 210 R HA -0.085 4.255 4.340 0.000 0.000 0.243 210 R C 1.116 177.465 176.300 0.082 0.000 1.143 210 R CA 1.406 57.589 56.100 0.139 0.000 0.968 210 R CB -0.119 30.207 30.300 0.044 0.000 0.863 210 R HN 0.635 nan 8.270 nan 0.000 0.444 211 A N 0.000 122.836 122.820 0.027 0.000 2.254 211 A HA 0.000 4.320 4.320 0.000 0.000 0.244 211 A CA 0.000 52.047 52.037 0.016 0.000 0.836 211 A CB 0.000 18.994 19.000 -0.011 0.000 0.831 211 A HN 0.000 nan 8.150 nan 0.000 0.486