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 2fec_1_L 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 0.000 176.260 176.300 -0.067 0.000 2.045 1 D CA 0.000 53.952 54.000 -0.079 0.000 0.868 1 D CB 0.000 40.730 40.800 -0.117 0.000 0.688 2 I N 0.985 121.503 120.570 -0.087 0.000 2.304 2 I HA 0.329 4.499 4.170 -0.001 0.000 0.291 2 I C -0.081 175.992 176.117 -0.074 0.000 1.018 2 I CA -0.924 60.334 61.300 -0.071 0.000 1.260 2 I CB 0.980 38.933 38.000 -0.078 0.000 1.390 2 I HN 0.350 nan 8.210 nan 0.000 0.475 3 V N 7.838 127.724 119.914 -0.047 0.000 2.353 3 V HA 0.278 4.398 4.120 -0.001 0.000 0.264 3 V C 0.498 176.577 176.094 -0.025 0.000 1.049 3 V CA -0.394 61.885 62.300 -0.035 0.000 0.896 3 V CB 0.890 32.700 31.823 -0.021 0.000 1.025 3 V HN 0.458 nan 8.190 nan 0.000 0.475 4 L N 5.265 126.470 121.223 -0.031 0.000 2.379 4 L HA 0.746 5.085 4.340 -0.001 0.000 0.269 4 L C 0.427 177.306 176.870 0.014 0.000 1.084 4 L CA -0.127 54.701 54.840 -0.020 0.000 0.802 4 L CB 1.693 43.718 42.059 -0.056 0.000 1.175 4 L HN 0.718 nan 8.230 nan 0.000 0.448 5 T N -1.129 113.444 114.554 0.031 0.000 2.933 5 T HA 0.437 4.786 4.350 -0.001 0.000 0.305 5 T C -0.878 173.867 174.700 0.075 0.000 1.092 5 T CA -1.083 61.049 62.100 0.053 0.000 1.008 5 T CB 1.689 70.584 68.868 0.045 0.000 1.102 5 T HN 0.489 nan 8.240 nan 0.000 0.469 6 Q N 1.507 121.365 119.800 0.096 0.000 2.271 6 Q HA 0.451 4.790 4.340 -0.001 0.000 0.258 6 Q C 1.022 177.092 176.000 0.118 0.000 0.936 6 Q CA -0.768 55.116 55.803 0.136 0.000 0.909 6 Q CB 2.044 30.886 28.738 0.174 0.000 1.253 6 Q HN 0.802 nan 8.270 nan 0.000 0.440 7 S N 3.149 118.927 115.700 0.130 0.000 2.521 7 S HA -0.115 4.355 4.470 -0.001 0.000 0.246 7 S C -1.479 173.166 174.600 0.074 0.000 1.059 7 S CA 1.126 59.383 58.200 0.096 0.000 1.302 7 S CB -0.745 62.514 63.200 0.098 0.000 1.216 7 S HN 0.566 nan 8.310 nan 0.000 0.421 8 P HA 0.431 nan 4.420 nan 0.000 0.284 8 P C -0.219 177.114 177.300 0.055 0.000 1.253 8 P CA 0.009 63.141 63.100 0.053 0.000 0.800 8 P CB 1.163 32.890 31.700 0.046 0.000 0.961 9 A N 3.088 125.933 122.820 0.041 0.000 1.930 9 A HA 0.125 4.444 4.320 -0.001 0.000 0.215 9 A C 0.774 178.375 177.584 0.028 0.000 1.176 9 A CA 1.192 53.250 52.037 0.034 0.000 0.632 9 A CB -0.493 18.522 19.000 0.026 0.000 0.819 9 A HN 0.558 nan 8.150 nan 0.000 0.445 10 I N 0.123 120.710 120.570 0.028 0.000 2.599 10 I HA 0.288 4.457 4.170 -0.001 0.000 0.285 10 I C -0.644 175.493 176.117 0.034 0.000 1.168 10 I CA -0.257 61.060 61.300 0.028 0.000 1.060 10 I CB 1.925 39.936 38.000 0.018 0.000 1.249 10 I HN 0.471 nan 8.210 nan 0.000 0.442 11 M N 3.623 123.248 119.600 0.042 0.000 2.578 11 M HA 0.805 5.285 4.480 -0.001 0.000 0.321 11 M C -1.181 175.148 176.300 0.049 0.000 1.182 11 M CA -0.203 55.121 55.300 0.040 0.000 0.965 11 M CB 2.288 34.907 32.600 0.033 0.000 1.694 11 M HN 0.327 nan 8.290 nan 0.000 0.461 12 S N 1.387 117.115 115.700 0.047 0.000 2.614 12 S HA 0.925 5.394 4.470 -0.001 0.000 0.288 12 S C -1.252 173.376 174.600 0.047 0.000 1.137 12 S CA -0.725 57.513 58.200 0.063 0.000 0.992 12 S CB 1.829 65.079 63.200 0.083 0.000 1.026 12 S HN 0.957 nan 8.310 nan 0.000 0.486 13 A N 1.830 124.674 122.820 0.040 0.000 2.572 13 A HA 0.901 5.221 4.320 -0.001 0.000 0.295 13 A C -0.898 176.693 177.584 0.011 0.000 1.072 13 A CA -0.753 51.296 52.037 0.019 0.000 0.691 13 A CB 1.154 20.152 19.000 -0.003 0.000 1.291 13 A HN 1.069 nan 8.150 nan 0.000 0.404 14 A N 2.227 125.048 122.820 0.001 0.000 2.320 14 A HA 0.719 5.039 4.320 -0.001 0.000 0.287 14 A C -2.501 175.068 177.584 -0.026 0.000 1.181 14 A CA -1.547 50.480 52.037 -0.017 0.000 0.831 14 A CB -0.482 18.509 19.000 -0.015 0.000 1.102 14 A HN 0.513 nan 8.150 nan 0.000 0.513 15 P HA 0.060 nan 4.420 nan 0.000 0.262 15 P C 1.205 178.487 177.300 -0.031 0.000 1.151 15 P CA 2.316 65.396 63.100 -0.033 0.000 0.757 15 P CB 0.417 32.098 31.700 -0.032 0.000 0.754 16 G N 2.304 111.083 108.800 -0.036 0.000 2.313 16 G HA2 -0.187 3.772 3.960 -0.001 0.000 0.215 16 G HA3 -0.187 3.772 3.960 -0.001 0.000 0.215 16 G C -0.111 174.766 174.900 -0.039 0.000 1.023 16 G CA -0.276 44.804 45.100 -0.033 0.000 0.626 16 G HN 0.525 nan 8.290 nan 0.000 0.503 17 D N 1.760 122.136 120.400 -0.040 0.000 2.493 17 D HA 0.349 4.989 4.640 -0.001 0.000 0.240 17 D C 0.668 176.930 176.300 -0.063 0.000 1.142 17 D CA 0.367 54.341 54.000 -0.043 0.000 0.872 17 D CB 0.970 41.749 40.800 -0.035 0.000 1.173 17 D HN 0.471 nan 8.370 nan 0.000 0.467 18 K N 1.575 121.938 120.400 -0.061 0.000 2.379 18 K HA 0.277 4.597 4.320 -0.001 0.000 0.284 18 K C -1.077 175.472 176.600 -0.085 0.000 1.044 18 K CA -0.292 55.947 56.287 -0.080 0.000 0.974 18 K CB 0.511 32.972 32.500 -0.065 0.000 0.962 18 K HN 0.118 nan 8.250 nan 0.000 0.474 19 V N 3.639 123.481 119.914 -0.120 0.000 2.638 19 V HA 0.325 4.445 4.120 -0.001 0.000 0.306 19 V C -0.824 175.183 176.094 -0.145 0.000 1.052 19 V CA -0.741 61.487 62.300 -0.120 0.000 0.885 19 V CB 2.222 33.965 31.823 -0.133 0.000 0.999 19 V HN 0.869 nan 8.190 nan 0.000 0.424 20 T N 6.291 120.782 114.554 -0.106 0.000 2.879 20 T HA 0.635 4.985 4.350 -0.001 0.000 0.290 20 T C -0.367 174.292 174.700 -0.069 0.000 0.993 20 T CA -0.517 61.520 62.100 -0.105 0.000 0.975 20 T CB 1.378 70.206 68.868 -0.068 0.000 0.981 20 T HN 0.721 nan 8.240 nan 0.000 0.439 21 M N 0.974 120.521 119.600 -0.088 0.000 2.724 21 M HA 0.844 5.323 4.480 -0.001 0.000 0.310 21 M C -1.074 175.288 176.300 0.104 0.000 1.217 21 M CA -0.696 54.608 55.300 0.007 0.000 0.894 21 M CB 2.014 34.625 32.600 0.017 0.000 1.719 21 M HN 0.380 nan 8.290 nan 0.000 0.479 22 T N 0.474 115.158 114.554 0.216 0.000 2.900 22 T HA 0.442 4.792 4.350 -0.001 0.000 0.295 22 T C -1.453 173.462 174.700 0.358 0.000 1.044 22 T CA -0.635 61.639 62.100 0.291 0.000 0.995 22 T CB 1.669 70.636 68.868 0.165 0.000 1.072 22 T HN 0.839 nan 8.240 nan 0.000 0.473 23 c N 2.908 121.734 118.600 0.378 0.000 2.271 23 c HA 0.704 5.274 4.570 -0.001 0.000 0.323 23 c C 0.183 174.372 174.090 0.166 0.000 1.245 23 c CA -0.240 56.204 56.329 0.192 0.000 1.548 23 c CB -1.118 41.368 42.510 -0.041 0.000 2.214 23 c HN 0.903 nan 8.230 nan 0.000 0.477 24 S N 3.664 119.430 115.700 0.111 0.000 2.462 24 S HA 0.785 5.254 4.470 -0.001 0.000 0.294 24 S C -0.129 174.506 174.600 0.058 0.000 1.144 24 S CA -0.386 57.869 58.200 0.091 0.000 1.088 24 S CB 1.412 64.656 63.200 0.072 0.000 1.009 24 S HN 1.030 nan 8.310 nan 0.000 0.484 25 A N 1.952 124.810 122.820 0.063 0.000 2.318 25 A HA 0.565 4.885 4.320 -0.001 0.000 0.324 25 A C 1.172 178.771 177.584 0.024 0.000 1.170 25 A CA -0.552 51.505 52.037 0.033 0.000 0.810 25 A CB 0.650 19.681 19.000 0.051 0.000 1.198 25 A HN 0.887 nan 8.150 nan 0.000 0.484 26 S N 1.996 117.699 115.700 0.006 0.000 2.383 26 S HA -0.075 4.394 4.470 -0.001 0.000 0.229 26 S C 1.060 175.664 174.600 0.007 0.000 1.030 26 S CA 1.793 59.995 58.200 0.004 0.000 1.002 26 S CB -0.298 62.898 63.200 -0.007 0.000 0.829 26 S HN 0.693 nan 8.310 nan 0.000 0.467 27 S N 0.040 115.744 115.700 0.006 0.000 2.993 27 S HA 0.636 5.106 4.470 -0.001 0.000 0.281 27 S C -0.316 174.300 174.600 0.025 0.000 1.033 27 S CA -0.614 57.593 58.200 0.012 0.000 0.950 27 S CB 1.049 64.252 63.200 0.006 0.000 1.349 27 S HN 0.379 nan 8.310 nan 0.000 0.652 28 S N 0.656 116.373 115.700 0.029 0.000 2.578 28 S HA 0.748 5.217 4.470 -0.001 0.000 0.283 28 S C -0.613 174.015 174.600 0.046 0.000 1.195 28 S CA -0.539 57.690 58.200 0.047 0.000 1.050 28 S CB 0.318 63.543 63.200 0.042 0.000 1.012 28 S HN 0.722 nan 8.310 nan 0.000 0.511 29 V N 1.153 121.114 119.914 0.078 0.000 3.182 29 V HA 1.003 5.123 4.120 -0.001 0.000 0.308 29 V C -0.891 175.244 176.094 0.069 0.000 1.240 29 V CA -0.915 61.399 62.300 0.023 0.000 1.063 29 V CB 1.546 33.308 31.823 -0.103 0.000 1.076 29 V HN 0.983 nan 8.190 nan 0.000 0.446 30 S N -1.012 114.676 115.700 -0.019 0.000 2.537 30 S HA 0.730 5.200 4.470 -0.001 0.000 0.270 30 S C -1.140 173.428 174.600 -0.053 0.000 1.142 30 S CA -0.671 57.520 58.200 -0.014 0.000 0.870 30 S CB 0.917 64.147 63.200 0.050 0.000 1.112 30 S HN 1.654 nan 8.310 nan 0.000 0.466 31 Y N 0.332 120.614 120.300 -0.031 0.000 2.983 31 Y HA -0.215 4.334 4.550 -0.001 0.000 0.185 31 Y C 0.432 176.112 175.900 -0.367 0.000 1.476 31 Y CA 0.478 58.532 58.100 -0.076 0.000 0.866 31 Y CB -1.634 36.842 38.460 0.026 0.000 1.331 31 Y HN 0.833 nan 8.280 nan 0.000 0.403 32 I N -0.853 119.439 120.570 -0.464 0.000 2.834 32 I HA 0.617 4.786 4.170 -0.001 0.000 0.305 32 I C 0.424 176.294 176.117 -0.412 0.000 1.008 32 I CA -0.609 60.297 61.300 -0.656 0.000 1.273 32 I CB 0.981 38.482 38.000 -0.832 0.000 1.432 32 I HN 0.175 nan 8.210 nan 0.000 0.557 33 H N 2.097 121.121 119.070 -0.076 0.000 2.670 33 H HA 0.444 4.999 4.556 -0.001 0.000 0.361 33 H C -1.701 173.635 175.328 0.014 0.000 1.169 33 H CA -0.852 55.257 56.048 0.100 0.000 1.198 33 H CB 1.187 31.099 29.762 0.250 0.000 1.700 33 H HN 0.700 nan 8.280 nan 0.000 0.542 34 W N 0.908 122.430 121.300 0.370 0.000 2.666 34 W HA 0.426 5.086 4.660 -0.001 0.000 0.334 34 W C -0.933 175.771 176.519 0.309 0.000 1.051 34 W CA -0.501 57.087 57.345 0.405 0.000 1.224 34 W CB 1.215 30.886 29.460 0.350 0.000 1.405 34 W HN 0.373 nan 8.180 nan 0.000 0.513 35 Y N 1.291 122.002 120.300 0.685 0.000 2.485 35 Y HA 0.371 4.921 4.550 -0.001 0.000 0.345 35 Y C 0.001 176.186 175.900 0.475 0.000 0.998 35 Y CA -1.323 57.106 58.100 0.549 0.000 1.059 35 Y CB 2.131 40.879 38.460 0.481 0.000 1.234 35 Y HN 0.267 nan 8.280 nan 0.000 0.461 36 Q N 2.371 122.397 119.800 0.376 0.000 2.309 36 Q HA 0.405 4.744 4.340 -0.001 0.000 0.264 36 Q C -1.518 174.468 176.000 -0.023 0.000 1.008 36 Q CA -0.847 54.921 55.803 -0.057 0.000 0.853 36 Q CB 1.914 30.261 28.738 -0.652 0.000 1.314 36 Q HN 0.807 nan 8.270 nan 0.000 0.448 37 Q N 3.546 123.249 119.800 -0.163 0.000 2.589 37 Q HA 0.288 4.627 4.340 -0.001 0.000 0.245 37 Q C -1.438 174.457 176.000 -0.175 0.000 0.931 37 Q CA -0.321 55.447 55.803 -0.058 0.000 0.730 37 Q CB 1.252 30.075 28.738 0.142 0.000 1.315 37 Q HN 0.516 nan 8.270 nan 0.000 0.469 38 K N 0.822 121.120 120.400 -0.171 0.000 2.202 38 K HA 0.268 4.588 4.320 -0.001 0.000 0.264 38 K C -0.105 176.452 176.600 -0.072 0.000 1.010 38 K CA -0.193 56.007 56.287 -0.146 0.000 0.940 38 K CB 0.815 33.243 32.500 -0.119 0.000 0.983 38 K HN 0.470 nan 8.250 nan 0.000 0.475 39 S N 1.436 117.101 115.700 -0.057 0.000 2.811 39 S HA 0.025 4.494 4.470 -0.001 0.000 0.325 39 S C 0.982 175.576 174.600 -0.010 0.000 1.224 39 S CA 0.868 59.054 58.200 -0.022 0.000 1.125 39 S CB -0.370 62.824 63.200 -0.009 0.000 0.867 39 S HN 0.909 nan 8.310 nan 0.000 0.512 40 G N 2.967 111.766 108.800 -0.001 0.000 2.249 40 G HA2 -0.257 3.703 3.960 -0.001 0.000 0.273 40 G HA3 -0.257 3.703 3.960 -0.001 0.000 0.273 40 G C 0.130 175.029 174.900 -0.001 0.000 1.036 40 G CA 0.507 45.608 45.100 0.002 0.000 0.824 40 G HN 0.814 nan 8.290 nan 0.000 0.504 41 T N -0.534 114.018 114.554 -0.003 0.000 2.950 41 T HA 0.653 5.002 4.350 -0.001 0.000 0.288 41 T C 0.694 175.401 174.700 0.011 0.000 1.035 41 T CA 0.337 62.440 62.100 0.004 0.000 1.028 41 T CB 1.166 70.036 68.868 0.003 0.000 1.109 41 T HN 0.272 nan 8.240 nan 0.000 0.514 42 S N 3.713 119.424 115.700 0.018 0.000 2.565 42 S HA 0.419 4.889 4.470 -0.001 0.000 0.274 42 S C -2.314 172.320 174.600 0.057 0.000 1.309 42 S CA -0.842 57.372 58.200 0.023 0.000 1.043 42 S CB 0.806 64.018 63.200 0.020 0.000 0.939 42 S HN 0.571 nan 8.310 nan 0.000 0.504 43 P HA 0.070 nan 4.420 nan 0.000 0.267 43 P C -0.734 176.701 177.300 0.225 0.000 1.195 43 P CA 0.146 63.347 63.100 0.169 0.000 0.773 43 P CB 0.337 32.152 31.700 0.192 0.000 0.837 44 K N 2.078 122.640 120.400 0.271 0.000 2.463 44 K HA 0.273 4.592 4.320 -0.001 0.000 0.255 44 K C -0.080 176.701 176.600 0.301 0.000 0.942 44 K CA -0.891 55.562 56.287 0.277 0.000 0.814 44 K CB 1.793 34.475 32.500 0.303 0.000 1.122 44 K HN 0.321 nan 8.250 nan 0.000 0.425 45 R N 3.206 123.789 120.500 0.138 0.000 2.638 45 R HA -0.161 4.179 4.340 -0.001 0.000 0.351 45 R C 0.174 176.506 176.300 0.053 0.000 0.871 45 R CA 0.636 56.650 56.100 -0.144 0.000 1.091 45 R CB 0.145 30.341 30.300 -0.174 0.000 0.900 45 R HN 0.754 nan 8.270 nan 0.000 0.405 46 W N 4.928 126.151 121.300 -0.128 0.000 2.924 46 W HA 0.172 4.832 4.660 -0.001 0.000 0.273 46 W C 0.021 176.573 176.519 0.055 0.000 1.046 46 W CA 0.332 57.661 57.345 -0.026 0.000 1.788 46 W CB 0.426 29.914 29.460 0.046 0.000 1.127 46 W HN 0.367 nan 8.180 nan 0.000 0.571 47 I N 0.805 121.607 120.570 0.386 0.000 2.569 47 I HA 0.271 4.440 4.170 -0.001 0.000 0.296 47 I C -0.930 175.488 176.117 0.503 0.000 1.028 47 I CA -1.153 60.380 61.300 0.389 0.000 1.082 47 I CB 1.982 40.238 38.000 0.426 0.000 1.264 47 I HN -0.039 nan 8.210 nan 0.000 0.429 48 Y N 1.411 121.846 120.300 0.224 0.000 2.581 48 Y HA 0.516 5.065 4.550 -0.001 0.000 0.345 48 Y C -0.592 175.534 175.900 0.376 0.000 1.036 48 Y CA -1.314 56.957 58.100 0.286 0.000 1.042 48 Y CB 1.197 39.623 38.460 -0.055 0.000 1.289 48 Y HN 0.527 nan 8.280 nan 0.000 0.471 49 D N 2.014 122.753 120.400 0.566 0.000 2.697 49 D HA -0.187 4.452 4.640 -0.001 0.000 0.238 49 D C 0.676 177.181 176.300 0.342 0.000 1.152 49 D CA 1.797 56.032 54.000 0.393 0.000 0.666 49 D CB -1.354 39.509 40.800 0.105 0.000 1.037 49 D HN 0.972 nan 8.370 nan 0.000 0.423 50 T N -2.921 111.815 114.554 0.303 0.000 12.380 50 T HA -0.346 4.004 4.350 -0.001 0.000 0.415 50 T C 1.094 175.977 174.700 0.306 0.000 1.471 50 T CA 3.019 65.305 62.100 0.309 0.000 2.420 50 T CB -1.298 67.716 68.868 0.244 0.000 2.818 50 T HN 0.806 nan 8.240 nan 0.000 0.798 51 S N -0.323 115.487 115.700 0.183 0.000 2.800 51 S HA 0.347 4.816 4.470 -0.001 0.000 0.266 51 S C -0.133 174.474 174.600 0.012 0.000 1.029 51 S CA -0.468 57.801 58.200 0.115 0.000 1.302 51 S CB 0.546 63.800 63.200 0.091 0.000 1.212 51 S HN 0.546 nan 8.310 nan 0.000 0.683 52 K N 1.516 121.836 120.400 -0.133 0.000 2.326 52 K HA 0.429 4.749 4.320 -0.001 0.000 0.275 52 K C -0.778 175.753 176.600 -0.117 0.000 1.018 52 K CA -0.062 56.048 56.287 -0.296 0.000 0.962 52 K CB 0.704 32.648 32.500 -0.926 0.000 0.953 52 K HN 0.317 nan 8.250 nan 0.000 0.475 53 L N 2.350 123.568 121.223 -0.008 0.000 2.307 53 L HA 0.211 4.551 4.340 -0.001 0.000 0.282 53 L C 0.232 177.184 176.870 0.136 0.000 1.051 53 L CA -0.586 54.269 54.840 0.026 0.000 0.804 53 L CB 1.632 43.656 42.059 -0.059 0.000 1.197 53 L HN 0.671 nan 8.230 nan 0.000 0.431 54 T N 0.813 115.392 114.554 0.043 0.000 2.898 54 T HA -0.012 4.337 4.350 -0.001 0.000 0.301 54 T C 0.431 175.043 174.700 -0.147 0.000 1.049 54 T CA -0.322 61.739 62.100 -0.065 0.000 1.095 54 T CB 1.034 69.788 68.868 -0.190 0.000 0.976 54 T HN 0.549 nan 8.240 nan 0.000 0.539 55 S N 1.484 117.115 115.700 -0.115 0.000 2.466 55 S HA 0.420 4.889 4.470 -0.001 0.000 0.286 55 S C 1.148 175.663 174.600 -0.142 0.000 1.221 55 S CA 0.432 58.569 58.200 -0.105 0.000 1.091 55 S CB -1.025 62.133 63.200 -0.070 0.000 0.956 55 S HN 1.228 nan 8.310 nan 0.000 0.501 56 G N 3.240 111.941 108.800 -0.164 0.000 2.181 56 G HA2 -0.143 3.816 3.960 -0.001 0.000 0.152 56 G HA3 -0.143 3.816 3.960 -0.001 0.000 0.152 56 G C -0.433 174.280 174.900 -0.312 0.000 1.026 56 G CA -0.237 44.759 45.100 -0.173 0.000 0.699 56 G HN 0.856 nan 8.290 nan 0.000 0.497 57 V N 1.816 121.484 119.914 -0.410 0.000 2.378 57 V HA 0.489 4.608 4.120 -0.001 0.000 0.288 57 V C -1.620 174.308 176.094 -0.277 0.000 1.016 57 V CA -1.778 60.122 62.300 -0.667 0.000 0.840 57 V CB 1.750 32.907 31.823 -1.109 0.000 0.994 57 V HN 0.227 nan 8.190 nan 0.000 0.431 58 P HA -0.078 nan 4.420 nan 0.000 0.259 58 P C 0.612 177.995 177.300 0.137 0.000 1.155 58 P CA 0.385 63.540 63.100 0.091 0.000 0.759 58 P CB 0.372 32.222 31.700 0.250 0.000 0.753 59 V N 1.726 121.686 119.914 0.078 0.000 3.451 59 V HA -0.006 4.113 4.120 -0.001 0.000 0.332 59 V C 1.617 177.760 176.094 0.083 0.000 1.198 59 V CA 0.529 62.870 62.300 0.067 0.000 1.317 59 V CB -1.506 30.332 31.823 0.024 0.000 1.117 59 V HN 0.561 nan 8.190 nan 0.000 0.421 60 R N -1.157 119.426 120.500 0.138 0.000 2.189 60 R HA 0.244 4.583 4.340 -0.001 0.000 0.203 60 R C 0.370 176.657 176.300 -0.022 0.000 1.012 60 R CA -0.156 55.966 56.100 0.036 0.000 1.015 60 R CB -0.167 30.128 30.300 -0.009 0.000 0.938 60 R HN 0.438 nan 8.270 nan 0.000 0.472 61 F N 2.561 122.511 119.950 0.001 0.000 2.418 61 F HA 0.224 4.751 4.527 -0.001 0.000 0.341 61 F C 0.694 176.467 175.800 -0.046 0.000 1.120 61 F CA 0.312 58.304 58.000 -0.013 0.000 1.232 61 F CB 1.349 40.387 39.000 0.063 0.000 1.175 61 F HN 0.156 nan 8.300 nan 0.000 0.569 62 S N 0.534 116.286 115.700 0.087 0.000 2.596 62 S HA 0.905 5.374 4.470 -0.001 0.000 0.270 62 S C -0.721 173.878 174.600 -0.001 0.000 1.155 62 S CA -0.769 57.453 58.200 0.035 0.000 0.827 62 S CB 1.651 64.849 63.200 -0.003 0.000 1.130 62 S HN 0.949 nan 8.310 nan 0.000 0.467 63 G N 0.019 108.845 108.800 0.042 0.000 2.574 63 G HA2 0.810 4.769 3.960 -0.001 0.000 0.299 63 G HA3 0.810 4.769 3.960 -0.001 0.000 0.299 63 G C -0.873 174.101 174.900 0.123 0.000 1.298 63 G CA -0.432 44.728 45.100 0.099 0.000 0.952 63 G HN 1.736 nan 8.290 nan 0.000 0.477 64 S N -1.262 114.545 115.700 0.178 0.000 2.615 64 S HA 0.932 5.402 4.470 -0.001 0.000 0.268 64 S C -0.096 174.544 174.600 0.067 0.000 1.146 64 S CA 0.108 58.368 58.200 0.100 0.000 0.818 64 S CB 1.448 64.666 63.200 0.029 0.000 1.111 64 S HN 2.725 nan 8.310 nan 0.000 0.465 65 G N 0.103 108.833 108.800 -0.116 0.000 2.462 65 G HA2 0.463 4.422 3.960 -0.001 0.000 0.685 65 G HA3 0.463 4.422 3.960 -0.001 0.000 0.685 65 G C -0.532 173.885 174.900 -0.805 0.000 1.295 65 G CA 0.238 45.089 45.100 -0.415 0.000 0.941 65 G HN 2.410 nan 8.290 nan 0.000 0.554 66 S N -1.759 113.326 115.700 -1.025 0.000 2.643 66 S HA 0.932 5.402 4.470 -0.001 0.000 0.270 66 S C 1.354 175.660 174.600 -0.491 0.000 1.166 66 S CA 0.655 58.373 58.200 -0.803 0.000 0.815 66 S CB 1.195 64.214 63.200 -0.301 0.000 1.139 66 S HN 2.986 nan 8.310 nan 0.000 0.472 67 G N 1.576 110.334 108.800 -0.070 0.000 3.024 67 G HA2 -0.432 3.528 3.960 -0.001 0.000 0.339 67 G HA3 -0.432 3.528 3.960 -0.001 0.000 0.339 67 G C 1.105 176.070 174.900 0.108 0.000 1.200 67 G CA 2.430 47.552 45.100 0.036 0.000 0.968 67 G HN 1.964 nan 8.290 nan 0.000 0.593 68 T N -1.206 113.367 114.554 0.031 0.000 3.010 68 T HA 0.420 4.770 4.350 -0.001 0.000 0.252 68 T C 1.335 176.090 174.700 0.092 0.000 1.047 68 T CA 1.520 63.657 62.100 0.061 0.000 1.140 68 T CB 0.051 68.934 68.868 0.026 0.000 0.885 68 T HN 1.773 nan 8.240 nan 0.000 0.464 69 S N 0.830 116.533 115.700 0.005 0.000 2.640 69 S HA 0.656 5.125 4.470 -0.001 0.000 0.320 69 S C -1.459 173.090 174.600 -0.084 0.000 1.097 69 S CA -0.923 57.293 58.200 0.027 0.000 1.092 69 S CB 0.481 63.683 63.200 0.004 0.000 0.988 69 S HN 0.285 nan 8.310 nan 0.000 0.470 70 Y N 1.854 122.203 120.300 0.082 0.000 2.487 70 Y HA 0.706 5.256 4.550 -0.001 0.000 0.337 70 Y C 0.815 176.897 175.900 0.303 0.000 1.076 70 Y CA -0.377 57.816 58.100 0.155 0.000 1.115 70 Y CB 2.428 40.953 38.460 0.109 0.000 1.235 70 Y HN 0.936 nan 8.280 nan 0.000 0.468 71 S N 2.075 118.072 115.700 0.495 0.000 2.704 71 S HA 0.835 5.305 4.470 -0.001 0.000 0.296 71 S C -1.557 173.179 174.600 0.226 0.000 1.138 71 S CA -0.977 57.466 58.200 0.404 0.000 0.875 71 S CB 2.167 65.452 63.200 0.142 0.000 1.151 71 S HN 0.696 nan 8.310 nan 0.000 0.500 72 L N 0.442 121.475 121.223 -0.317 0.000 2.408 72 L HA 0.808 5.147 4.340 -0.001 0.000 0.268 72 L C -1.609 175.019 176.870 -0.403 0.000 0.986 72 L CA -0.095 54.313 54.840 -0.720 0.000 0.820 72 L CB 2.252 43.291 42.059 -1.701 0.000 1.303 72 L HN 0.889 nan 8.230 nan 0.000 0.411 73 T N 5.716 120.090 114.554 -0.300 0.000 2.937 73 T HA 0.509 4.859 4.350 -0.001 0.000 0.297 73 T C -0.367 174.137 174.700 -0.326 0.000 0.991 73 T CA -0.156 61.793 62.100 -0.250 0.000 0.990 73 T CB 1.165 69.943 68.868 -0.150 0.000 0.991 73 T HN 0.429 nan 8.240 nan 0.000 0.440 74 I N 3.324 123.642 120.570 -0.420 0.000 2.313 74 I HA 0.268 4.437 4.170 -0.001 0.000 0.286 74 I C 0.382 176.304 176.117 -0.325 0.000 1.091 74 I CA -0.772 60.183 61.300 -0.575 0.000 1.216 74 I CB 0.120 37.676 38.000 -0.740 0.000 1.434 74 I HN 0.456 nan 8.210 nan 0.000 0.487 75 N N 4.860 123.419 118.700 -0.235 0.000 2.406 75 N HA 0.052 4.792 4.740 -0.001 0.000 0.265 75 N C -0.367 175.072 175.510 -0.118 0.000 1.203 75 N CA 0.627 53.593 53.050 -0.140 0.000 0.945 75 N CB 0.143 38.574 38.487 -0.094 0.000 1.165 75 N HN 0.582 nan 8.380 nan 0.000 0.485 76 T N 2.348 116.841 114.554 -0.102 0.000 3.245 76 T HA -0.223 4.127 4.350 -0.001 0.000 0.434 76 T C 0.257 174.900 174.700 -0.094 0.000 0.770 76 T CA 0.095 62.148 62.100 -0.078 0.000 2.278 76 T CB -1.292 67.546 68.868 -0.050 0.000 1.692 76 T HN 0.576 nan 8.240 nan 0.000 0.677 77 M N 2.155 121.690 119.600 -0.108 0.000 2.250 77 M HA 0.127 4.607 4.480 -0.001 0.000 0.325 77 M C 0.445 176.715 176.300 -0.051 0.000 1.084 77 M CA 0.858 56.090 55.300 -0.113 0.000 1.161 77 M CB 0.369 32.907 32.600 -0.103 0.000 1.481 77 M HN 0.450 nan 8.290 nan 0.000 0.449 78 E N 1.667 121.856 120.200 -0.017 0.000 2.312 78 E HA 0.385 4.734 4.350 -0.001 0.000 0.267 78 E C 0.027 176.646 176.600 0.032 0.000 0.894 78 E CA -0.355 56.055 56.400 0.017 0.000 0.773 78 E CB 1.663 31.392 29.700 0.048 0.000 1.241 78 E HN 0.760 nan 8.360 nan 0.000 0.432 79 A N 1.640 124.468 122.820 0.013 0.000 2.015 79 A HA -0.184 4.135 4.320 -0.001 0.000 0.219 79 A C 1.360 178.957 177.584 0.023 0.000 1.163 79 A CA 1.518 53.556 52.037 0.002 0.000 0.646 79 A CB -0.622 18.359 19.000 -0.033 0.000 0.806 79 A HN 0.649 nan 8.150 nan 0.000 0.448 80 E N -0.216 120.012 120.200 0.047 0.000 2.357 80 E HA -0.036 4.314 4.350 -0.001 0.000 0.194 80 E C -0.344 176.327 176.600 0.118 0.000 1.177 80 E CA 0.577 57.017 56.400 0.066 0.000 0.998 80 E CB -0.125 29.622 29.700 0.079 0.000 1.106 80 E HN 0.417 nan 8.360 nan 0.000 0.470 81 D N 0.693 121.171 120.400 0.130 0.000 2.469 81 D HA 0.110 4.749 4.640 -0.001 0.000 0.213 81 D C 0.115 176.512 176.300 0.162 0.000 1.135 81 D CA -0.028 54.109 54.000 0.230 0.000 0.834 81 D CB 0.634 41.597 40.800 0.272 0.000 1.009 81 D HN 0.327 nan 8.370 nan 0.000 0.507 82 A N 1.272 124.125 122.820 0.056 0.000 2.507 82 A HA 0.468 4.787 4.320 -0.001 0.000 0.281 82 A C 0.342 177.866 177.584 -0.101 0.000 1.154 82 A CA 0.424 52.464 52.037 0.005 0.000 0.828 82 A CB -0.352 18.641 19.000 -0.011 0.000 1.069 82 A HN 0.172 nan 8.150 nan 0.000 0.522 83 A N 2.470 125.163 122.820 -0.211 0.000 2.601 83 A HA 0.728 5.047 4.320 -0.001 0.000 0.291 83 A C -0.165 177.107 177.584 -0.521 0.000 1.075 83 A CA -0.513 51.247 52.037 -0.462 0.000 0.671 83 A CB 0.571 19.089 19.000 -0.804 0.000 1.277 83 A HN 0.801 nan 8.150 nan 0.000 0.417 84 T N 1.879 116.172 114.554 -0.436 0.000 2.739 84 T HA 0.450 4.800 4.350 -0.001 0.000 0.298 84 T C -0.895 173.470 174.700 -0.558 0.000 0.929 84 T CA 0.565 62.423 62.100 -0.403 0.000 1.014 84 T CB -0.700 67.973 68.868 -0.325 0.000 0.914 84 T HN 0.326 nan 8.240 nan 0.000 0.509 85 Y N 2.435 122.607 120.300 -0.214 0.000 2.350 85 Y HA 0.358 4.907 4.550 -0.001 0.000 0.340 85 Y C 0.147 176.054 175.900 0.012 0.000 1.006 85 Y CA -0.936 57.145 58.100 -0.032 0.000 1.166 85 Y CB 0.418 38.928 38.460 0.083 0.000 1.168 85 Y HN 0.572 nan 8.280 nan 0.000 0.502 86 Y N 2.386 122.982 120.300 0.493 0.000 2.334 86 Y HA 0.452 5.001 4.550 -0.001 0.000 0.328 86 Y C 0.469 176.643 175.900 0.457 0.000 1.130 86 Y CA -1.110 57.240 58.100 0.417 0.000 1.163 86 Y CB 1.028 39.669 38.460 0.301 0.000 1.207 86 Y HN 0.686 nan 8.280 nan 0.000 0.471 87 c N 3.016 121.774 118.600 0.264 0.000 2.397 87 c HA 0.841 5.410 4.570 -0.001 0.000 0.343 87 c C -0.705 173.320 174.090 -0.109 0.000 1.188 87 c CA -0.474 55.678 56.329 -0.295 0.000 1.992 87 c CB 1.375 43.270 42.510 -1.024 0.000 2.358 87 c HN 0.875 nan 8.230 nan 0.000 0.518 88 Q N 1.766 121.413 119.800 -0.255 0.000 2.472 88 Q HA 0.539 4.878 4.340 -0.001 0.000 0.281 88 Q C -1.821 173.945 176.000 -0.390 0.000 0.997 88 Q CA -0.039 55.508 55.803 -0.428 0.000 0.828 88 Q CB 2.491 30.757 28.738 -0.787 0.000 1.443 88 Q HN 1.056 nan 8.270 nan 0.000 0.390 89 Q N 0.909 120.457 119.800 -0.420 0.000 2.528 89 Q HA 0.642 4.982 4.340 -0.001 0.000 0.289 89 Q C -1.027 174.886 176.000 -0.145 0.000 1.091 89 Q CA -0.568 55.036 55.803 -0.332 0.000 0.797 89 Q CB 1.570 30.116 28.738 -0.320 0.000 1.466 89 Q HN 0.684 nan 8.270 nan 0.000 0.436 90 W N 1.103 122.286 121.300 -0.194 0.000 0.964 90 W HA 0.240 4.899 4.660 -0.001 0.000 0.236 90 W C 0.344 176.852 176.519 -0.019 0.000 0.808 90 W CA 0.071 57.378 57.345 -0.063 0.000 1.603 90 W CB 0.736 30.215 29.460 0.031 0.000 0.931 90 W HN 0.945 nan 8.180 nan 0.000 0.416 91 S N -0.092 115.714 115.700 0.177 0.000 2.428 91 S HA 0.069 4.539 4.470 -0.001 0.000 0.230 91 S C 0.672 175.370 174.600 0.164 0.000 1.014 91 S CA 1.007 59.294 58.200 0.146 0.000 0.957 91 S CB 0.183 63.427 63.200 0.073 0.000 0.784 91 S HN -0.038 nan 8.310 nan 0.000 0.499 92 S N 0.190 115.979 115.700 0.148 0.000 2.536 92 S HA 0.510 4.979 4.470 -0.001 0.000 0.287 92 S C -1.144 173.538 174.600 0.137 0.000 1.101 92 S CA -0.734 57.548 58.200 0.137 0.000 0.950 92 S CB 1.518 64.751 63.200 0.055 0.000 1.056 92 S HN 0.583 nan 8.310 nan 0.000 0.481 93 H N 2.765 121.885 119.070 0.083 0.000 2.482 93 H HA 0.544 5.099 4.556 -0.001 0.000 0.344 93 H C -2.226 173.074 175.328 -0.047 0.000 1.151 93 H CA -1.123 54.943 56.048 0.031 0.000 1.300 93 H CB 0.649 30.505 29.762 0.157 0.000 1.494 93 H HN 0.310 nan 8.280 nan 0.000 0.542 94 P HA 0.079 nan 4.420 nan 0.000 0.278 94 P C -0.924 175.889 177.300 -0.812 0.000 1.238 94 P CA -0.787 61.548 63.100 -1.276 0.000 0.794 94 P CB 0.837 31.979 31.700 -0.931 0.000 0.955 95 Q N 1.535 120.637 119.800 -1.163 0.000 2.326 95 Q HA 0.079 4.418 4.340 -0.001 0.000 0.314 95 Q C -0.542 175.059 176.000 -0.664 0.000 1.091 95 Q CA 0.683 55.850 55.803 -1.061 0.000 0.974 95 Q CB -1.129 26.609 28.738 -1.667 0.000 1.220 95 Q HN 0.565 nan 8.270 nan 0.000 0.398 96 T N 0.092 114.323 114.554 -0.539 0.000 2.903 96 T HA 0.738 5.087 4.350 -0.001 0.000 0.299 96 T C -0.453 173.993 174.700 -0.424 0.000 1.093 96 T CA -0.722 61.162 62.100 -0.360 0.000 1.002 96 T CB 0.810 69.545 68.868 -0.222 0.000 1.127 96 T HN 0.410 nan 8.240 nan 0.000 0.488 97 F N 0.173 120.012 119.950 -0.185 0.000 2.457 97 F HA 0.722 5.249 4.527 -0.001 0.000 0.330 97 F C 1.381 177.137 175.800 -0.073 0.000 1.069 97 F CA -0.275 57.637 58.000 -0.146 0.000 1.009 97 F CB 1.207 40.092 39.000 -0.192 0.000 1.276 97 F HN 0.953 nan 8.300 nan 0.000 0.492 98 G N -0.342 108.589 108.800 0.218 0.000 2.509 98 G HA2 0.417 4.376 3.960 -0.001 0.000 0.269 98 G HA3 0.417 4.376 3.960 -0.001 0.000 0.269 98 G C 0.786 175.832 174.900 0.243 0.000 1.416 98 G CA -0.163 45.039 45.100 0.170 0.000 1.052 98 G HN 0.831 nan 8.290 nan 0.000 0.542 99 G N -1.988 106.934 108.800 0.203 0.000 2.576 99 G HA2 0.499 4.458 3.960 -0.001 0.000 0.210 99 G HA3 0.499 4.458 3.960 -0.001 0.000 0.210 99 G C 0.773 175.787 174.900 0.190 0.000 1.143 99 G CA 0.908 46.119 45.100 0.186 0.000 0.819 99 G HN 2.007 nan 8.290 nan 0.000 0.534 100 G N -1.583 107.277 108.800 0.100 0.000 2.592 100 G HA2 0.256 4.216 3.960 -0.001 0.000 0.685 100 G HA3 0.256 4.216 3.960 -0.001 0.000 0.685 100 G C -0.667 174.218 174.900 -0.025 0.000 1.278 100 G CA -0.290 44.725 45.100 -0.143 0.000 0.822 100 G HN 0.562 nan 8.290 nan 0.000 0.652 101 T N 1.731 116.285 114.554 -0.000 0.000 3.250 101 T HA 0.325 4.674 4.350 -0.001 0.000 0.391 101 T C 0.536 175.261 174.700 0.042 0.000 1.502 101 T CA -0.531 61.610 62.100 0.068 0.000 1.320 101 T CB 0.865 69.822 68.868 0.147 0.000 1.102 101 T HN 0.676 nan 8.240 nan 0.000 0.610 102 K N 3.736 124.128 120.400 -0.014 0.000 2.062 102 K HA 0.107 4.427 4.320 -0.001 0.000 0.251 102 K C 0.047 176.664 176.600 0.029 0.000 1.113 102 K CA -0.481 55.791 56.287 -0.025 0.000 1.096 102 K CB -0.180 32.306 32.500 -0.023 0.000 1.099 102 K HN 0.329 nan 8.250 nan 0.000 0.350 103 L N 4.028 125.288 121.223 0.063 0.000 2.410 103 L HA 0.109 4.448 4.340 -0.001 0.000 0.273 103 L C -0.396 176.516 176.870 0.071 0.000 1.152 103 L CA 0.784 55.682 54.840 0.096 0.000 0.855 103 L CB 0.658 42.831 42.059 0.190 0.000 1.129 103 L HN 0.572 nan 8.230 nan 0.000 0.463 104 E N 5.014 125.263 120.200 0.080 0.000 2.263 104 E HA 0.491 4.840 4.350 -0.001 0.000 0.264 104 E C -1.086 175.570 176.600 0.094 0.000 0.923 104 E CA -1.006 55.456 56.400 0.104 0.000 0.802 104 E CB 2.184 31.970 29.700 0.143 0.000 1.228 104 E HN 0.393 nan 8.360 nan 0.000 0.417 105 I N 2.152 122.781 120.570 0.099 0.000 2.441 105 I HA 0.314 4.483 4.170 -0.001 0.000 0.295 105 I C -0.301 175.856 176.117 0.067 0.000 0.994 105 I CA -0.643 60.685 61.300 0.046 0.000 1.144 105 I CB 0.994 38.981 38.000 -0.021 0.000 1.314 105 I HN 0.385 nan 8.210 nan 0.000 0.445 106 L N 7.056 128.292 121.223 0.020 0.000 2.272 106 L HA 0.518 4.857 4.340 -0.001 0.000 0.289 106 L C 0.186 176.945 176.870 -0.185 0.000 1.032 106 L CA -0.284 54.554 54.840 -0.003 0.000 0.810 106 L CB 0.803 42.906 42.059 0.074 0.000 1.205 106 L HN 0.701 nan 8.230 nan 0.000 0.422 107 R N 3.172 123.384 120.500 -0.481 0.000 2.831 107 R HA 0.916 5.256 4.340 -0.001 0.000 0.266 107 R C -0.716 175.365 176.300 -0.365 0.000 1.051 107 R CA -0.835 55.010 56.100 -0.427 0.000 0.943 107 R CB 0.981 30.991 30.300 -0.483 0.000 1.228 107 R HN 0.434 nan 8.270 nan 0.000 0.467 108 A N 0.654 123.371 122.820 -0.172 0.000 2.307 108 A HA 0.166 4.485 4.320 -0.001 0.000 0.271 108 A C -0.669 176.951 177.584 0.060 0.000 1.188 108 A CA 0.001 52.021 52.037 -0.028 0.000 0.810 108 A CB -0.395 18.603 19.000 -0.004 0.000 1.123 108 A HN 0.750 nan 8.150 nan 0.000 0.509 109 D N -0.278 120.214 120.400 0.154 0.000 2.345 109 D HA 0.493 5.132 4.640 -0.001 0.000 0.247 109 D C -0.148 176.281 176.300 0.215 0.000 1.108 109 D CA 1.186 55.341 54.000 0.258 0.000 0.894 109 D CB 0.952 41.881 40.800 0.216 0.000 1.203 109 D HN 0.735 nan 8.370 nan 0.000 0.430 110 A N 1.486 124.481 122.820 0.293 0.000 2.357 110 A HA 0.679 4.999 4.320 -0.001 0.000 0.295 110 A C -0.436 177.269 177.584 0.202 0.000 1.121 110 A CA -0.771 51.390 52.037 0.208 0.000 0.742 110 A CB 1.120 20.231 19.000 0.186 0.000 1.181 110 A HN 0.605 nan 8.150 nan 0.000 0.454 111 A N 4.280 127.179 122.820 0.131 0.000 2.340 111 A HA 0.770 5.090 4.320 -0.001 0.000 0.268 111 A C -2.324 175.298 177.584 0.064 0.000 1.100 111 A CA -1.370 50.709 52.037 0.069 0.000 0.803 111 A CB -0.150 18.895 19.000 0.075 0.000 1.043 111 A HN 0.588 nan 8.150 nan 0.000 0.488 112 P HA 0.310 nan 4.420 nan 0.000 0.277 112 P C -0.707 176.646 177.300 0.088 0.000 1.240 112 P CA -0.077 63.098 63.100 0.125 0.000 0.798 112 P CB 0.912 32.635 31.700 0.037 0.000 0.979 113 T N 0.749 115.373 114.554 0.116 0.000 2.893 113 T HA 0.294 4.643 4.350 -0.001 0.000 0.324 113 T C 0.198 174.966 174.700 0.113 0.000 1.082 113 T CA -0.522 61.631 62.100 0.088 0.000 0.983 113 T CB 0.137 69.047 68.868 0.071 0.000 1.005 113 T HN 0.082 nan 8.240 nan 0.000 0.475 114 V N 3.210 123.177 119.914 0.088 0.000 2.555 114 V HA 0.381 4.500 4.120 -0.001 0.000 0.286 114 V C 0.415 176.590 176.094 0.136 0.000 1.044 114 V CA -0.249 62.110 62.300 0.099 0.000 1.026 114 V CB 0.961 32.803 31.823 0.031 0.000 0.981 114 V HN 0.931 nan 8.190 nan 0.000 0.480 115 S N 5.044 120.891 115.700 0.244 0.000 2.733 115 S HA 0.551 5.020 4.470 -0.001 0.000 0.294 115 S C -0.625 174.199 174.600 0.374 0.000 1.149 115 S CA -0.359 58.040 58.200 0.332 0.000 1.034 115 S CB 1.403 64.999 63.200 0.661 0.000 1.015 115 S HN 0.599 nan 8.310 nan 0.000 0.486 116 I N 3.275 123.878 120.570 0.055 0.000 2.385 116 I HA 0.634 4.803 4.170 -0.001 0.000 0.294 116 I C -1.630 174.347 176.117 -0.232 0.000 0.988 116 I CA -0.576 60.757 61.300 0.055 0.000 1.265 116 I CB 0.269 38.301 38.000 0.054 0.000 1.388 116 I HN 0.477 nan 8.210 nan 0.000 0.480 117 F N 7.949 127.851 119.950 -0.081 0.000 2.539 117 F HA 0.554 5.080 4.527 -0.001 0.000 0.318 117 F C -2.305 173.280 175.800 -0.358 0.000 1.135 117 F CA -2.076 55.821 58.000 -0.172 0.000 0.915 117 F CB 1.576 40.536 39.000 -0.065 0.000 1.176 117 F HN 0.317 nan 8.300 nan 0.000 0.440 118 P HA 0.313 nan 4.420 nan 0.000 0.292 118 P C -2.641 174.496 177.300 -0.272 0.000 1.287 118 P CA -1.789 60.911 63.100 -0.667 0.000 0.800 118 P CB 0.419 31.570 31.700 -0.916 0.000 0.945 119 P HA -0.057 nan 4.420 nan 0.000 0.261 119 P C 0.313 177.514 177.300 -0.165 0.000 1.165 119 P CA 0.581 63.511 63.100 -0.283 0.000 0.759 119 P CB 0.016 31.382 31.700 -0.557 0.000 0.772 120 S N 1.385 117.021 115.700 -0.107 0.000 2.579 120 S HA 0.069 4.539 4.470 -0.001 0.000 0.275 120 S C 1.349 175.923 174.600 -0.043 0.000 1.345 120 S CA 0.102 58.271 58.200 -0.052 0.000 1.031 120 S CB 0.445 63.624 63.200 -0.034 0.000 0.892 120 S HN 0.466 nan 8.310 nan 0.000 0.529 121 S N 0.879 116.572 115.700 -0.011 0.000 2.453 121 S HA -0.082 4.387 4.470 -0.001 0.000 0.231 121 S C 1.249 175.847 174.600 -0.003 0.000 1.005 121 S CA 0.784 58.986 58.200 0.004 0.000 0.949 121 S CB -0.572 62.640 63.200 0.020 0.000 0.774 121 S HN 0.795 nan 8.310 nan 0.000 0.510 122 E N 1.682 121.875 120.200 -0.011 0.000 2.072 122 E HA -0.090 4.259 4.350 -0.001 0.000 0.191 122 E C 2.234 178.819 176.600 -0.025 0.000 0.985 122 E CA 1.134 57.525 56.400 -0.014 0.000 0.801 122 E CB -0.299 29.392 29.700 -0.015 0.000 0.750 122 E HN 0.639 nan 8.360 nan 0.000 0.452 123 Q N 0.133 119.907 119.800 -0.042 0.000 2.119 123 Q HA -0.117 4.222 4.340 -0.001 0.000 0.201 123 Q C 2.102 178.065 176.000 -0.063 0.000 0.972 123 Q CA 0.876 56.641 55.803 -0.063 0.000 0.847 123 Q CB -0.022 28.659 28.738 -0.095 0.000 0.903 123 Q HN 0.299 nan 8.270 nan 0.000 0.433 124 L N -0.031 121.159 121.223 -0.055 0.000 2.127 124 L HA -0.163 4.176 4.340 -0.001 0.000 0.211 124 L C 1.733 178.602 176.870 -0.002 0.000 1.089 124 L CA 1.394 56.218 54.840 -0.028 0.000 0.757 124 L CB -0.283 41.783 42.059 0.012 0.000 0.899 124 L HN 0.192 nan 8.230 nan 0.000 0.434 125 T N -2.538 112.014 114.554 -0.003 0.000 3.278 125 T HA 0.097 4.447 4.350 -0.001 0.000 0.251 125 T C 1.223 175.921 174.700 -0.005 0.000 1.039 125 T CA 0.231 62.333 62.100 0.003 0.000 0.935 125 T CB 0.149 69.020 68.868 0.005 0.000 1.034 125 T HN 0.163 nan 8.240 nan 0.000 0.575 126 S N -0.156 115.536 115.700 -0.014 0.000 2.733 126 S HA 0.509 4.979 4.470 -0.001 0.000 0.247 126 S C 1.757 176.346 174.600 -0.018 0.000 1.043 126 S CA -0.000 58.189 58.200 -0.017 0.000 1.066 126 S CB 0.871 64.055 63.200 -0.026 0.000 1.045 126 S HN 0.661 nan 8.310 nan 0.000 0.586 127 G N 1.666 110.457 108.800 -0.015 0.000 2.611 127 G HA2 -0.176 3.783 3.960 -0.001 0.000 0.208 127 G HA3 -0.176 3.783 3.960 -0.001 0.000 0.208 127 G C 0.509 175.394 174.900 -0.025 0.000 1.201 127 G CA -0.281 44.812 45.100 -0.011 0.000 0.739 127 G HN 0.849 nan 8.290 nan 0.000 0.528 128 G N 0.081 108.853 108.800 -0.047 0.000 2.699 128 G HA2 0.602 4.561 3.960 -0.001 0.000 0.246 128 G HA3 0.602 4.561 3.960 -0.001 0.000 0.246 128 G C 0.257 175.081 174.900 -0.125 0.000 1.219 128 G CA 0.958 46.013 45.100 -0.076 0.000 0.866 128 G HN 1.930 nan 8.290 nan 0.000 0.572 129 A N 0.268 122.979 122.820 -0.181 0.000 3.200 129 A HA 0.546 4.865 4.320 -0.001 0.000 0.274 129 A C -0.059 177.317 177.584 -0.347 0.000 1.220 129 A CA -0.422 51.407 52.037 -0.346 0.000 0.904 129 A CB 0.269 18.995 19.000 -0.457 0.000 1.415 129 A HN 0.670 nan 8.150 nan 0.000 0.630 130 S N 0.968 116.501 115.700 -0.278 0.000 2.416 130 S HA 0.387 4.857 4.470 -0.001 0.000 0.287 130 S C 0.317 174.757 174.600 -0.266 0.000 1.139 130 S CA -0.311 57.737 58.200 -0.254 0.000 1.058 130 S CB 0.944 64.027 63.200 -0.196 0.000 0.967 130 S HN 0.565 nan 8.310 nan 0.000 0.495 131 V N 5.078 124.823 119.914 -0.282 0.000 2.389 131 V HA 0.250 4.370 4.120 -0.001 0.000 0.264 131 V C 0.181 176.233 176.094 -0.070 0.000 1.049 131 V CA -0.501 61.703 62.300 -0.160 0.000 0.932 131 V CB 0.658 32.428 31.823 -0.088 0.000 1.011 131 V HN 0.605 nan 8.190 nan 0.000 0.475 132 V N 4.518 124.431 119.914 -0.001 0.000 2.483 132 V HA 0.417 4.536 4.120 -0.001 0.000 0.295 132 V C -0.103 176.014 176.094 0.039 0.000 1.035 132 V CA -0.427 61.826 62.300 -0.078 0.000 0.896 132 V CB 1.821 33.438 31.823 -0.342 0.000 0.986 132 V HN 0.979 nan 8.190 nan 0.000 0.447 133 c N 6.288 124.890 118.600 0.004 0.000 2.381 133 c HA 0.666 5.235 4.570 -0.001 0.000 0.328 133 c C -0.539 173.463 174.090 -0.148 0.000 1.190 133 c CA -0.841 55.495 56.329 0.013 0.000 1.369 133 c CB -0.425 42.080 42.510 -0.007 0.000 2.029 133 c HN 0.687 nan 8.230 nan 0.000 0.448 134 F N 5.443 125.475 119.950 0.137 0.000 2.384 134 F HA 0.623 5.150 4.527 -0.001 0.000 0.338 134 F C 0.372 176.222 175.800 0.083 0.000 1.103 134 F CA -0.520 57.524 58.000 0.074 0.000 1.157 134 F CB 0.899 39.932 39.000 0.056 0.000 1.167 134 F HN 0.294 nan 8.300 nan 0.000 0.529 135 L N 3.742 125.144 121.223 0.297 0.000 2.377 135 L HA 0.424 4.763 4.340 -0.001 0.000 0.270 135 L C -1.008 176.080 176.870 0.364 0.000 0.991 135 L CA -0.439 54.571 54.840 0.284 0.000 0.851 135 L CB 1.132 43.317 42.059 0.210 0.000 1.218 135 L HN 0.610 nan 8.230 nan 0.000 0.420 136 N N 3.868 122.718 118.700 0.250 0.000 2.372 136 N HA 0.384 5.123 4.740 -0.001 0.000 0.291 136 N C -0.865 174.693 175.510 0.081 0.000 1.024 136 N CA -0.815 52.306 53.050 0.118 0.000 0.873 136 N CB 1.027 39.539 38.487 0.041 0.000 1.206 136 N HN 0.520 nan 8.380 nan 0.000 0.486 137 N N 1.830 120.481 118.700 -0.082 0.000 2.590 137 N HA -0.164 4.575 4.740 -0.001 0.000 0.273 137 N C -1.609 173.911 175.510 0.017 0.000 1.210 137 N CA 0.780 53.772 53.050 -0.097 0.000 0.676 137 N CB -0.990 37.479 38.487 -0.029 0.000 0.881 137 N HN 0.428 nan 8.380 nan 0.000 0.550 138 F N -0.475 119.530 119.950 0.092 0.000 2.588 138 F HA 0.791 5.317 4.527 -0.001 0.000 0.314 138 F C -0.854 175.116 175.800 0.283 0.000 1.069 138 F CA -1.316 56.724 58.000 0.067 0.000 0.931 138 F CB 1.253 40.148 39.000 -0.176 0.000 1.260 138 F HN 0.094 nan 8.300 nan 0.000 0.465 139 Y N 2.440 123.006 120.300 0.444 0.000 2.421 139 Y HA 0.652 5.201 4.550 -0.001 0.000 0.339 139 Y C -2.887 173.314 175.900 0.502 0.000 0.996 139 Y CA -2.229 56.144 58.100 0.456 0.000 1.046 139 Y CB 2.682 41.288 38.460 0.243 0.000 1.226 139 Y HN 0.465 nan 8.280 nan 0.000 0.445 140 P HA 0.230 nan 4.420 nan 0.000 0.302 140 P C -0.447 176.938 177.300 0.141 0.000 1.307 140 P CA -0.399 62.379 63.100 -0.537 0.000 0.754 140 P CB 0.801 32.166 31.700 -0.558 0.000 1.298 141 K N -1.170 119.170 120.400 -0.100 0.000 2.504 141 K HA -0.002 4.318 4.320 -0.001 0.000 0.195 141 K C -0.410 176.225 176.600 0.057 0.000 1.036 141 K CA 0.758 57.019 56.287 -0.045 0.000 0.984 141 K CB -0.730 31.284 32.500 -0.811 0.000 0.788 141 K HN 0.127 nan 8.250 nan 0.000 0.488 142 D N 1.776 122.158 120.400 -0.031 0.000 2.368 142 D HA 0.141 4.781 4.640 -0.001 0.000 0.268 142 D C -0.652 175.647 176.300 -0.001 0.000 1.298 142 D CA 0.620 54.587 54.000 -0.055 0.000 0.938 142 D CB 0.357 41.083 40.800 -0.123 0.000 1.101 142 D HN 0.317 nan 8.370 nan 0.000 0.509 143 I N 2.089 122.689 120.570 0.050 0.000 2.913 143 I HA 0.261 4.430 4.170 -0.001 0.000 0.302 143 I C -1.416 174.743 176.117 0.070 0.000 1.246 143 I CA -0.766 60.548 61.300 0.023 0.000 1.010 143 I CB 1.857 39.724 38.000 -0.222 0.000 1.259 143 I HN 0.062 nan 8.210 nan 0.000 0.434 144 N N 5.087 123.799 118.700 0.020 0.000 2.461 144 N HA 0.335 5.074 4.740 -0.001 0.000 0.284 144 N C -1.205 174.304 175.510 -0.001 0.000 1.049 144 N CA -0.296 52.775 53.050 0.036 0.000 0.889 144 N CB 2.875 41.375 38.487 0.022 0.000 1.365 144 N HN 0.239 nan 8.380 nan 0.000 0.499 145 V N 2.024 121.951 119.914 0.021 0.000 2.785 145 V HA 0.419 4.538 4.120 -0.001 0.000 0.300 145 V C -0.121 175.971 176.094 -0.004 0.000 1.062 145 V CA 0.068 62.354 62.300 -0.023 0.000 1.029 145 V CB 1.312 33.156 31.823 0.035 0.000 1.024 145 V HN 0.611 nan 8.190 nan 0.000 0.477 146 K N 4.067 124.394 120.400 -0.121 0.000 2.542 146 K HA 0.421 4.740 4.320 -0.001 0.000 0.259 146 K C -2.392 174.075 176.600 -0.221 0.000 0.932 146 K CA -0.651 55.604 56.287 -0.054 0.000 0.820 146 K CB 1.806 34.276 32.500 -0.050 0.000 1.345 146 K HN 0.682 nan 8.250 nan 0.000 0.432 147 W N 3.323 124.631 121.300 0.014 0.000 2.647 147 W HA 0.426 5.085 4.660 -0.001 0.000 0.328 147 W C -0.689 175.834 176.519 0.006 0.000 1.018 147 W CA -0.576 56.785 57.345 0.027 0.000 1.245 147 W CB 1.742 31.227 29.460 0.041 0.000 1.356 147 W HN 0.215 nan 8.180 nan 0.000 0.443 148 K N 4.457 124.960 120.400 0.171 0.000 2.367 148 K HA 0.503 4.823 4.320 -0.001 0.000 0.263 148 K C -0.551 176.063 176.600 0.023 0.000 1.000 148 K CA -0.646 55.682 56.287 0.069 0.000 0.891 148 K CB 1.434 33.938 32.500 0.007 0.000 1.117 148 K HN 0.394 nan 8.250 nan 0.000 0.443 149 I N 3.670 124.190 120.570 -0.084 0.000 2.291 149 I HA 0.060 4.230 4.170 -0.001 0.000 0.290 149 I C -0.534 175.374 176.117 -0.349 0.000 1.050 149 I CA -0.315 60.756 61.300 -0.381 0.000 1.245 149 I CB 0.751 38.399 38.000 -0.588 0.000 1.405 149 I HN 0.669 nan 8.210 nan 0.000 0.478 150 D N 5.302 125.522 120.400 -0.299 0.000 2.723 150 D HA -0.185 4.455 4.640 -0.001 0.000 0.236 150 D C 1.169 177.417 176.300 -0.087 0.000 1.138 150 D CA 1.599 55.510 54.000 -0.149 0.000 0.676 150 D CB -1.118 39.659 40.800 -0.039 0.000 1.069 150 D HN 1.054 nan 8.370 nan 0.000 0.430 151 G N -0.924 107.827 108.800 -0.082 0.000 2.377 151 G HA2 -0.366 3.594 3.960 -0.001 0.000 0.250 151 G HA3 -0.366 3.594 3.960 -0.001 0.000 0.250 151 G C 0.504 175.384 174.900 -0.034 0.000 1.039 151 G CA 0.709 45.781 45.100 -0.047 0.000 0.625 151 G HN 1.099 nan 8.290 nan 0.000 0.526 152 S N 1.123 116.797 115.700 -0.042 0.000 2.510 152 S HA 0.398 4.867 4.470 -0.001 0.000 0.279 152 S C 0.424 175.014 174.600 -0.017 0.000 1.284 152 S CA 0.201 58.385 58.200 -0.026 0.000 1.059 152 S CB 0.768 63.954 63.200 -0.023 0.000 0.901 152 S HN 0.447 nan 8.310 nan 0.000 0.491 153 E N 2.656 122.861 120.200 0.008 0.000 2.360 153 E HA 0.176 4.526 4.350 -0.001 0.000 0.269 153 E C -0.169 176.455 176.600 0.041 0.000 1.022 153 E CA -0.286 56.136 56.400 0.037 0.000 0.887 153 E CB 0.531 30.254 29.700 0.038 0.000 0.990 153 E HN 0.483 nan 8.360 nan 0.000 0.426 154 R N 2.179 122.726 120.500 0.078 0.000 2.740 154 R HA 0.202 4.541 4.340 -0.001 0.000 0.282 154 R C -0.269 176.077 176.300 0.076 0.000 0.969 154 R CA -0.087 56.048 56.100 0.058 0.000 0.918 154 R CB 1.165 31.487 30.300 0.038 0.000 1.175 154 R HN 0.583 nan 8.270 nan 0.000 0.464 155 Q N 1.134 120.956 119.800 0.037 0.000 2.081 155 Q HA 0.261 4.600 4.340 -0.001 0.000 0.220 155 Q C -0.788 175.212 176.000 -0.000 0.000 0.775 155 Q CA -0.188 55.636 55.803 0.035 0.000 0.983 155 Q CB 0.873 29.638 28.738 0.044 0.000 1.188 155 Q HN 0.524 nan 8.270 nan 0.000 0.458 156 N N 0.498 119.188 118.700 -0.017 0.000 2.437 156 N HA 0.406 5.146 4.740 -0.001 0.000 0.243 156 N C 0.457 175.931 175.510 -0.060 0.000 1.041 156 N CA 0.599 53.634 53.050 -0.026 0.000 0.940 156 N CB 1.334 39.813 38.487 -0.013 0.000 1.133 156 N HN 0.253 nan 8.380 nan 0.000 0.506 157 G N 0.211 108.972 108.800 -0.064 0.000 2.176 157 G HA2 -0.253 3.707 3.960 -0.001 0.000 0.232 157 G HA3 -0.253 3.707 3.960 -0.001 0.000 0.232 157 G C -0.177 174.638 174.900 -0.142 0.000 0.986 157 G CA -0.341 44.705 45.100 -0.091 0.000 0.643 157 G HN 0.466 nan 8.290 nan 0.000 0.522 158 V N 1.915 121.737 119.914 -0.153 0.000 2.470 158 V HA 0.489 4.608 4.120 -0.001 0.000 0.276 158 V C 0.700 176.739 176.094 -0.091 0.000 1.040 158 V CA 0.214 62.398 62.300 -0.194 0.000 1.008 158 V CB 1.135 32.855 31.823 -0.172 0.000 0.990 158 V HN 0.332 nan 8.190 nan 0.000 0.477 159 L N 6.103 127.265 121.223 -0.103 0.000 2.316 159 L HA 0.552 4.892 4.340 -0.001 0.000 0.280 159 L C -0.131 176.693 176.870 -0.076 0.000 1.006 159 L CA -0.518 54.287 54.840 -0.058 0.000 0.836 159 L CB 1.219 43.243 42.059 -0.059 0.000 1.221 159 L HN 0.501 nan 8.230 nan 0.000 0.418 160 N N 1.575 120.233 118.700 -0.069 0.000 2.509 160 N HA 0.513 5.253 4.740 -0.001 0.000 0.287 160 N C -0.735 174.612 175.510 -0.271 0.000 1.121 160 N CA -0.283 52.604 53.050 -0.270 0.000 0.977 160 N CB 2.103 40.352 38.487 -0.396 0.000 1.167 160 N HN 0.455 nan 8.380 nan 0.000 0.476 161 S N 0.594 116.015 115.700 -0.465 0.000 2.566 161 S HA 0.518 4.988 4.470 -0.001 0.000 0.273 161 S C -1.580 172.909 174.600 -0.186 0.000 1.157 161 S CA -0.748 57.378 58.200 -0.123 0.000 0.938 161 S CB 0.648 63.855 63.200 0.010 0.000 1.087 161 S HN 0.399 nan 8.310 nan 0.000 0.474 162 W N 2.364 123.723 121.300 0.097 0.000 2.647 162 W HA 0.441 5.100 4.660 -0.001 0.000 0.353 162 W C 0.565 177.144 176.519 0.100 0.000 1.080 162 W CA -0.860 56.559 57.345 0.124 0.000 1.208 162 W CB 1.564 31.092 29.460 0.115 0.000 1.396 162 W HN 0.718 nan 8.180 nan 0.000 0.573 163 T N -1.813 112.939 114.554 0.330 0.000 2.912 163 T HA 0.250 4.599 4.350 -0.001 0.000 0.280 163 T C -0.050 174.810 174.700 0.266 0.000 0.989 163 T CA -0.711 61.521 62.100 0.219 0.000 0.995 163 T CB 1.785 70.725 68.868 0.120 0.000 1.077 163 T HN 0.191 nan 8.240 nan 0.000 0.531 164 D N 0.278 120.788 120.400 0.182 0.000 2.398 164 D HA 0.094 4.734 4.640 -0.001 0.000 0.247 164 D C 0.242 176.620 176.300 0.131 0.000 1.227 164 D CA -0.213 53.903 54.000 0.193 0.000 0.980 164 D CB 0.681 41.540 40.800 0.098 0.000 1.106 164 D HN 0.571 nan 8.370 nan 0.000 0.493 165 Q N 1.108 120.946 119.800 0.064 0.000 2.274 165 Q HA -0.053 4.287 4.340 -0.001 0.000 0.280 165 Q C -0.155 175.744 176.000 -0.169 0.000 1.047 165 Q CA 0.120 55.754 55.803 -0.281 0.000 0.907 165 Q CB 0.571 29.181 28.738 -0.213 0.000 1.171 165 Q HN 0.320 nan 8.270 nan 0.000 0.381 166 D N 1.842 122.116 120.400 -0.210 0.000 2.443 166 D HA -0.035 4.604 4.640 -0.001 0.000 0.239 166 D C -0.067 176.173 176.300 -0.099 0.000 1.136 166 D CA 0.232 54.156 54.000 -0.127 0.000 0.879 166 D CB 1.129 41.851 40.800 -0.130 0.000 1.195 166 D HN 0.534 nan 8.370 nan 0.000 0.443 167 S N 2.802 118.464 115.700 -0.064 0.000 2.515 167 S HA -0.068 4.402 4.470 -0.001 0.000 0.231 167 S C 1.197 175.779 174.600 -0.031 0.000 0.987 167 S CA 0.721 58.895 58.200 -0.043 0.000 0.936 167 S CB 0.285 63.467 63.200 -0.029 0.000 0.766 167 S HN 0.471 nan 8.310 nan 0.000 0.528 168 K N 0.054 120.429 120.400 -0.041 0.000 2.538 168 K HA 0.123 4.442 4.320 -0.001 0.000 0.215 168 K C 0.612 177.186 176.600 -0.044 0.000 1.345 168 K CA 0.595 56.864 56.287 -0.029 0.000 0.985 168 K CB 0.719 33.209 32.500 -0.018 0.000 1.116 168 K HN 0.325 nan 8.250 nan 0.000 0.582 169 D N -1.980 118.381 120.400 -0.066 0.000 2.482 169 D HA 0.121 4.760 4.640 -0.001 0.000 0.251 169 D C -0.403 175.828 176.300 -0.116 0.000 1.073 169 D CA -0.024 53.929 54.000 -0.078 0.000 0.892 169 D CB 0.519 41.278 40.800 -0.068 0.000 1.202 169 D HN -0.163 nan 8.370 nan 0.000 0.496 170 S N -0.598 115.015 115.700 -0.144 0.000 4.064 170 S HA -0.047 4.422 4.470 -0.001 0.000 0.405 170 S C -0.393 174.056 174.600 -0.252 0.000 0.923 170 S CA 0.478 58.554 58.200 -0.206 0.000 1.172 170 S CB -2.519 60.566 63.200 -0.191 0.000 0.833 170 S HN 0.887 nan 8.310 nan 0.000 0.528 171 T N -0.711 113.671 114.554 -0.287 0.000 2.928 171 T HA 0.678 5.028 4.350 -0.001 0.000 0.296 171 T C -0.354 174.103 174.700 -0.405 0.000 1.000 171 T CA -0.765 61.169 62.100 -0.276 0.000 0.989 171 T CB 0.871 69.659 68.868 -0.133 0.000 1.005 171 T HN 0.206 nan 8.240 nan 0.000 0.442 172 Y N 1.372 121.514 120.300 -0.264 0.000 2.299 172 Y HA 0.598 5.147 4.550 -0.001 0.000 0.335 172 Y C 1.098 176.501 175.900 -0.829 0.000 1.287 172 Y CA -0.465 57.403 58.100 -0.387 0.000 1.424 172 Y CB 0.932 39.259 38.460 -0.222 0.000 1.326 172 Y HN 0.727 nan 8.280 nan 0.000 0.567 173 S N 2.249 117.788 115.700 -0.269 0.000 2.546 173 S HA 0.574 5.043 4.470 -0.001 0.000 0.274 173 S C -1.207 173.479 174.600 0.143 0.000 1.121 173 S CA -0.950 57.148 58.200 -0.170 0.000 0.887 173 S CB 1.808 64.976 63.200 -0.054 0.000 1.094 173 S HN 0.602 nan 8.310 nan 0.000 0.474 174 M N 3.036 122.803 119.600 0.278 0.000 2.393 174 M HA 0.489 4.969 4.480 -0.001 0.000 0.299 174 M C -1.022 175.281 176.300 0.006 0.000 1.103 174 M CA -0.487 54.833 55.300 0.033 0.000 0.910 174 M CB 1.910 34.440 32.600 -0.116 0.000 1.659 174 M HN 0.811 nan 8.290 nan 0.000 0.445 175 S N 2.434 118.064 115.700 -0.117 0.000 2.509 175 S HA 0.655 5.124 4.470 -0.001 0.000 0.297 175 S C -0.742 173.739 174.600 -0.197 0.000 1.118 175 S CA -0.608 57.520 58.200 -0.121 0.000 1.074 175 S CB 1.857 65.017 63.200 -0.066 0.000 1.038 175 S HN 0.649 nan 8.310 nan 0.000 0.498 176 S N 1.826 117.445 115.700 -0.135 0.000 2.659 176 S HA 0.578 5.047 4.470 -0.001 0.000 0.312 176 S C -0.958 173.645 174.600 0.004 0.000 1.114 176 S CA -0.574 57.636 58.200 0.017 0.000 1.063 176 S CB 0.697 64.068 63.200 0.284 0.000 0.996 176 S HN 0.811 nan 8.310 nan 0.000 0.478 177 T N 5.506 119.989 114.554 -0.118 0.000 3.042 177 T HA 0.329 4.679 4.350 -0.001 0.000 0.356 177 T C -0.438 174.066 174.700 -0.326 0.000 1.233 177 T CA -0.445 61.531 62.100 -0.206 0.000 1.038 177 T CB 0.347 69.115 68.868 -0.167 0.000 1.089 177 T HN 0.494 nan 8.240 nan 0.000 0.531 178 L N 3.979 124.867 121.223 -0.558 0.000 2.319 178 L HA 0.516 4.855 4.340 -0.001 0.000 0.280 178 L C -0.122 176.514 176.870 -0.390 0.000 1.099 178 L CA 0.454 54.892 54.840 -0.671 0.000 0.828 178 L CB 0.552 41.860 42.059 -1.251 0.000 1.150 178 L HN 0.494 nan 8.230 nan 0.000 0.442 179 T N 6.469 120.861 114.554 -0.270 0.000 2.829 179 T HA 0.759 5.109 4.350 -0.001 0.000 0.280 179 T C -0.269 174.363 174.700 -0.113 0.000 0.999 179 T CA -0.424 61.570 62.100 -0.177 0.000 0.983 179 T CB 1.231 70.018 68.868 -0.135 0.000 0.968 179 T HN 0.532 nan 8.240 nan 0.000 0.446 180 L N 1.122 122.298 121.223 -0.079 0.000 2.503 180 L HA 0.701 5.040 4.340 -0.001 0.000 0.248 180 L C 0.009 176.884 176.870 0.008 0.000 1.126 180 L CA -1.361 53.479 54.840 0.001 0.000 0.929 180 L CB 2.093 44.209 42.059 0.094 0.000 1.544 180 L HN 0.682 nan 8.230 nan 0.000 0.404 181 T N -3.684 110.907 114.554 0.061 0.000 2.950 181 T HA 0.293 4.642 4.350 -0.001 0.000 0.288 181 T C 0.520 175.288 174.700 0.114 0.000 1.035 181 T CA -0.809 61.325 62.100 0.058 0.000 1.028 181 T CB 2.246 71.142 68.868 0.048 0.000 1.109 181 T HN 0.632 nan 8.240 nan 0.000 0.514 182 K N 0.467 120.921 120.400 0.090 0.000 2.113 182 K HA -0.205 4.115 4.320 -0.001 0.000 0.208 182 K C 1.308 177.999 176.600 0.152 0.000 1.047 182 K CA 2.141 58.506 56.287 0.129 0.000 0.928 182 K CB -0.288 32.260 32.500 0.080 0.000 0.716 182 K HN 0.662 nan 8.250 nan 0.000 0.446 183 D N 0.025 120.488 120.400 0.106 0.000 2.103 183 D HA -0.166 4.473 4.640 -0.001 0.000 0.199 183 D C 1.895 178.260 176.300 0.108 0.000 0.978 183 D CA 0.927 54.977 54.000 0.083 0.000 0.829 183 D CB -0.190 40.642 40.800 0.053 0.000 0.981 183 D HN 0.260 nan 8.370 nan 0.000 0.464 184 E N 0.580 120.863 120.200 0.138 0.000 2.110 184 E HA -0.215 4.134 4.350 -0.001 0.000 0.193 184 E C 2.005 178.794 176.600 0.315 0.000 0.988 184 E CA 0.893 57.405 56.400 0.186 0.000 0.804 184 E CB -0.447 29.349 29.700 0.159 0.000 0.745 184 E HN 0.396 nan 8.360 nan 0.000 0.458 185 Y N 0.979 121.393 120.300 0.190 0.000 2.184 185 Y HA 0.038 4.587 4.550 -0.001 0.000 0.290 185 Y C 1.735 177.814 175.900 0.298 0.000 1.129 185 Y CA 1.847 60.110 58.100 0.272 0.000 1.144 185 Y CB -0.035 38.499 38.460 0.125 0.000 0.995 185 Y HN 0.048 nan 8.280 nan 0.000 0.513 186 E N 0.434 120.681 120.200 0.079 0.000 2.478 186 E HA -0.115 4.234 4.350 -0.001 0.000 0.198 186 E C 1.110 177.672 176.600 -0.063 0.000 1.046 186 E CA 0.425 56.795 56.400 -0.050 0.000 0.870 186 E CB -0.088 29.647 29.700 0.058 0.000 0.818 186 E HN 0.563 nan 8.360 nan 0.000 0.527 187 R N 0.497 120.967 120.500 -0.050 0.000 2.752 187 R HA 0.135 4.474 4.340 -0.001 0.000 0.279 187 R C 0.108 176.104 176.300 -0.505 0.000 1.212 187 R CA 0.126 56.105 56.100 -0.202 0.000 1.169 187 R CB -0.042 30.148 30.300 -0.184 0.000 1.286 187 R HN 0.052 nan 8.270 nan 0.000 0.564 188 H N -1.112 117.874 119.070 -0.140 0.000 2.947 188 H HA 0.303 4.858 4.556 -0.001 0.000 0.290 188 H C -0.396 174.782 175.328 -0.251 0.000 1.430 188 H CA -0.912 54.995 56.048 -0.236 0.000 1.189 188 H CB 1.732 31.253 29.762 -0.403 0.000 1.875 188 H HN 0.049 nan 8.280 nan 0.000 0.568 189 N N -0.792 117.808 118.700 -0.167 0.000 2.441 189 N HA -0.034 4.705 4.740 -0.001 0.000 0.257 189 N C -0.407 174.936 175.510 -0.277 0.000 1.058 189 N CA 0.286 53.226 53.050 -0.183 0.000 0.853 189 N CB 1.120 39.531 38.487 -0.128 0.000 1.694 189 N HN 0.204 nan 8.380 nan 0.000 0.542 190 S N 0.699 116.211 115.700 -0.314 0.000 2.532 190 S HA 0.421 4.890 4.470 -0.001 0.000 0.318 190 S C -1.543 172.839 174.600 -0.363 0.000 1.083 190 S CA -0.444 57.579 58.200 -0.296 0.000 1.131 190 S CB -0.224 62.872 63.200 -0.173 0.000 0.973 190 S HN 0.179 nan 8.310 nan 0.000 0.468 191 Y N 2.982 123.101 120.300 -0.301 0.000 2.335 191 Y HA 0.385 4.934 4.550 -0.001 0.000 0.339 191 Y C 1.242 177.178 175.900 0.060 0.000 0.987 191 Y CA -0.472 57.605 58.100 -0.038 0.000 1.140 191 Y CB 1.386 39.934 38.460 0.145 0.000 1.173 191 Y HN 0.585 nan 8.280 nan 0.000 0.486 192 T N -0.314 114.346 114.554 0.177 0.000 2.948 192 T HA 0.559 4.908 4.350 -0.001 0.000 0.285 192 T C -0.867 173.756 174.700 -0.128 0.000 1.019 192 T CA -0.835 61.293 62.100 0.045 0.000 1.013 192 T CB 1.665 70.521 68.868 -0.019 0.000 1.117 192 T HN 0.722 nan 8.240 nan 0.000 0.533 193 c N 2.325 120.747 118.600 -0.296 0.000 2.478 193 c HA 0.510 5.079 4.570 -0.001 0.000 0.334 193 c C -0.493 173.363 174.090 -0.389 0.000 1.106 193 c CA -0.449 55.489 56.329 -0.652 0.000 1.363 193 c CB -0.484 41.612 42.510 -0.691 0.000 1.941 193 c HN 0.970 nan 8.230 nan 0.000 0.436 194 E N 3.419 123.402 120.200 -0.363 0.000 2.146 194 E HA 0.552 4.902 4.350 -0.001 0.000 0.282 194 E C -0.337 176.158 176.600 -0.176 0.000 0.989 194 E CA -0.091 56.189 56.400 -0.200 0.000 0.799 194 E CB 1.797 31.420 29.700 -0.127 0.000 1.088 194 E HN 0.801 nan 8.360 nan 0.000 0.397 195 A N 3.287 126.033 122.820 -0.124 0.000 2.360 195 A HA 0.365 4.684 4.320 -0.001 0.000 0.309 195 A C -0.308 177.246 177.584 -0.050 0.000 1.311 195 A CA -0.673 51.305 52.037 -0.099 0.000 0.805 195 A CB 0.744 19.679 19.000 -0.108 0.000 1.144 195 A HN 0.430 nan 8.150 nan 0.000 0.486 196 T N 3.228 117.763 114.554 -0.033 0.000 2.767 196 T HA 0.477 4.827 4.350 -0.001 0.000 0.288 196 T C -0.328 174.392 174.700 0.033 0.000 0.963 196 T CA 0.017 62.115 62.100 -0.004 0.000 1.019 196 T CB 0.373 69.232 68.868 -0.015 0.000 0.923 196 T HN 0.711 nan 8.240 nan 0.000 0.468 197 H N 1.494 120.522 119.070 -0.069 0.000 2.946 197 H HA 0.337 4.892 4.556 -0.001 0.000 0.365 197 H C 0.857 176.166 175.328 -0.032 0.000 1.197 197 H CA -0.796 55.207 56.048 -0.075 0.000 1.131 197 H CB 1.983 31.687 29.762 -0.097 0.000 1.849 197 H HN 0.584 nan 8.280 nan 0.000 0.555 198 K N 0.397 120.380 120.400 -0.695 0.000 2.218 198 K HA -0.138 4.181 4.320 -0.001 0.000 0.205 198 K C 1.339 177.906 176.600 -0.055 0.000 1.046 198 K CA 2.199 58.270 56.287 -0.360 0.000 0.933 198 K CB -0.005 32.227 32.500 -0.446 0.000 0.728 198 K HN 0.653 nan 8.250 nan 0.000 0.454 199 T N -2.479 112.188 114.554 0.187 0.000 2.995 199 T HA -0.009 4.340 4.350 -0.001 0.000 0.269 199 T C 0.943 175.715 174.700 0.121 0.000 1.091 199 T CA 0.382 62.615 62.100 0.222 0.000 1.128 199 T CB 0.176 69.233 68.868 0.316 0.000 0.891 199 T HN 0.045 nan 8.240 nan 0.000 0.492 200 S N 0.635 116.393 115.700 0.097 0.000 2.619 200 S HA 0.435 4.904 4.470 -0.001 0.000 0.280 200 S C 1.105 175.722 174.600 0.028 0.000 1.150 200 S CA -0.221 58.012 58.200 0.054 0.000 0.978 200 S CB 1.624 64.855 63.200 0.052 0.000 1.041 200 S HN 0.408 nan 8.310 nan 0.000 0.485 201 T N 1.404 115.968 114.554 0.016 0.000 2.746 201 T HA -0.036 4.314 4.350 -0.001 0.000 0.267 201 T C 0.946 175.648 174.700 0.003 0.000 1.039 201 T CA 1.232 63.334 62.100 0.004 0.000 1.142 201 T CB -0.665 68.205 68.868 0.003 0.000 0.866 201 T HN 0.778 nan 8.240 nan 0.000 0.444 202 S N 3.100 118.803 115.700 0.006 0.000 2.430 202 S HA 0.478 4.947 4.470 -0.001 0.000 0.289 202 S C -2.728 171.874 174.600 0.003 0.000 1.143 202 S CA -1.774 56.428 58.200 0.003 0.000 1.067 202 S CB 0.648 63.850 63.200 0.003 0.000 0.964 202 S HN 0.216 nan 8.310 nan 0.000 0.485 203 P HA 0.034 nan 4.420 nan 0.000 0.264 203 P C -0.479 176.813 177.300 -0.014 0.000 1.173 203 P CA 0.147 63.240 63.100 -0.012 0.000 0.761 203 P CB 0.259 31.945 31.700 -0.023 0.000 0.794 204 I N 2.544 123.103 120.570 -0.018 0.000 2.342 204 I HA 0.241 4.410 4.170 -0.001 0.000 0.291 204 I C 0.743 176.833 176.117 -0.044 0.000 1.010 204 I CA -0.818 60.469 61.300 -0.021 0.000 1.308 204 I CB 1.186 39.178 38.000 -0.013 0.000 1.400 204 I HN 0.118 nan 8.210 nan 0.000 0.488 205 V N 3.311 123.201 119.914 -0.039 0.000 2.864 205 V HA 0.719 4.838 4.120 -0.001 0.000 0.314 205 V C -0.518 175.550 176.094 -0.043 0.000 1.073 205 V CA -0.754 61.512 62.300 -0.056 0.000 0.956 205 V CB 2.186 33.981 31.823 -0.046 0.000 1.023 205 V HN 0.625 nan 8.190 nan 0.000 0.435 206 K N 1.927 122.294 120.400 -0.057 0.000 2.565 206 K HA 0.667 4.987 4.320 -0.001 0.000 0.251 206 K C -0.980 175.627 176.600 0.012 0.000 0.956 206 K CA -0.052 56.223 56.287 -0.020 0.000 0.809 206 K CB 2.310 34.798 32.500 -0.020 0.000 1.267 206 K HN 1.244 nan 8.250 nan 0.000 0.438 207 S N 1.675 117.415 115.700 0.067 0.000 2.661 207 S HA 0.861 5.330 4.470 -0.001 0.000 0.285 207 S C -0.883 173.863 174.600 0.244 0.000 1.138 207 S CA -0.851 57.432 58.200 0.138 0.000 0.855 207 S CB 1.626 64.857 63.200 0.052 0.000 1.136 207 S HN 0.476 nan 8.310 nan 0.000 0.484 208 F N -0.328 119.677 119.950 0.090 0.000 2.591 208 F HA 0.708 5.235 4.527 -0.001 0.000 0.309 208 F C -1.469 174.400 175.800 0.116 0.000 1.098 208 F CA -0.976 57.074 58.000 0.084 0.000 0.937 208 F CB 1.343 40.391 39.000 0.079 0.000 1.250 208 F HN 0.466 nan 8.300 nan 0.000 0.447 209 N N 3.986 122.674 118.700 -0.021 0.000 2.437 209 N HA 0.332 5.072 4.740 -0.001 0.000 0.259 209 N C 0.679 176.188 175.510 -0.002 0.000 0.983 209 N CA -0.520 52.465 53.050 -0.108 0.000 0.937 209 N CB 1.929 40.397 38.487 -0.031 0.000 1.122 209 N HN 0.766 nan 8.380 nan 0.000 0.499 210 R N 1.142 121.587 120.500 -0.092 0.000 2.094 210 R HA -0.100 4.240 4.340 -0.001 0.000 0.239 210 R C 0.929 177.273 176.300 0.073 0.000 1.137 210 R CA 1.484 57.623 56.100 0.065 0.000 0.943 210 R CB -0.060 30.221 30.300 -0.030 0.000 0.850 210 R HN 0.587 nan 8.270 nan 0.000 0.433 211 A N 0.000 122.830 122.820 0.017 0.000 2.254 211 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 211 A CA 0.000 52.049 52.037 0.021 0.000 0.836 211 A CB 0.000 18.998 19.000 -0.004 0.000 0.831 211 A HN 0.000 nan 8.150 nan 0.000 0.486