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 1otu_1_D 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 0.000 176.266 176.300 -0.056 0.000 2.045 1 D CA 0.000 53.962 54.000 -0.063 0.000 0.868 1 D CB 0.000 40.774 40.800 -0.044 0.000 0.688 2 I N 1.211 121.739 120.570 -0.070 0.000 2.668 2 I HA 0.006 4.176 4.170 -0.000 0.000 0.285 2 I C 1.060 177.140 176.117 -0.062 0.000 1.168 2 I CA -0.414 60.851 61.300 -0.058 0.000 1.424 2 I CB 0.963 38.919 38.000 -0.073 0.000 1.377 2 I HN 0.116 nan 8.210 nan 0.000 0.560 3 V N 8.312 128.203 119.914 -0.039 0.000 2.223 3 V HA 0.111 4.231 4.120 -0.000 0.000 0.249 3 V C 0.675 176.753 176.094 -0.027 0.000 1.233 3 V CA -0.363 61.917 62.300 -0.032 0.000 1.131 3 V CB -0.491 31.321 31.823 -0.017 0.000 1.298 3 V HN 0.401 nan 8.190 nan 0.000 0.498 4 L N 4.159 125.355 121.223 -0.044 0.000 2.360 4 L HA 0.324 4.664 4.340 -0.000 0.000 0.276 4 L C 0.534 177.402 176.870 -0.003 0.000 1.121 4 L CA 0.443 55.260 54.840 -0.037 0.000 0.845 4 L CB 0.644 42.656 42.059 -0.078 0.000 1.143 4 L HN 0.449 nan 8.230 nan 0.000 0.452 5 T N 3.326 117.894 114.554 0.023 0.000 2.892 5 T HA 0.228 4.578 4.350 -0.000 0.000 0.311 5 T C -0.388 174.362 174.700 0.084 0.000 1.033 5 T CA -0.668 61.460 62.100 0.047 0.000 0.991 5 T CB 0.991 69.884 68.868 0.041 0.000 0.981 5 T HN 0.461 nan 8.240 nan 0.000 0.457 6 Q N 2.014 121.883 119.800 0.115 0.000 2.286 6 Q HA 0.243 4.583 4.340 -0.000 0.000 0.267 6 Q C 1.165 177.258 176.000 0.155 0.000 1.028 6 Q CA -0.272 55.638 55.803 0.178 0.000 0.901 6 Q CB 1.220 30.108 28.738 0.251 0.000 1.183 6 Q HN 0.621 nan 8.270 nan 0.000 0.392 7 S N 3.774 119.567 115.700 0.155 0.000 2.534 7 S HA -0.066 4.404 4.470 -0.000 0.000 0.217 7 S C -1.443 173.223 174.600 0.110 0.000 1.097 7 S CA 0.431 58.703 58.200 0.119 0.000 1.288 7 S CB -0.749 62.519 63.200 0.113 0.000 1.109 7 S HN 0.538 nan 8.310 nan 0.000 0.398 8 P HA 0.185 nan 4.420 nan 0.000 0.262 8 P C -0.284 177.082 177.300 0.110 0.000 1.199 8 P CA 0.442 63.601 63.100 0.098 0.000 0.763 8 P CB 0.652 32.411 31.700 0.097 0.000 0.790 9 A N 4.629 127.499 122.820 0.084 0.000 1.898 9 A HA 0.068 4.388 4.320 -0.000 0.000 0.214 9 A C 0.839 178.471 177.584 0.080 0.000 1.183 9 A CA 1.252 53.339 52.037 0.082 0.000 0.622 9 A CB -0.278 18.753 19.000 0.052 0.000 0.824 9 A HN 0.539 nan 8.150 nan 0.000 0.444 10 I N -0.445 120.164 120.570 0.065 0.000 2.722 10 I HA 0.471 4.641 4.170 -0.000 0.000 0.295 10 I C -0.762 175.395 176.117 0.068 0.000 1.161 10 I CA -0.553 60.784 61.300 0.061 0.000 1.032 10 I CB 2.217 40.236 38.000 0.032 0.000 1.244 10 I HN 0.501 nan 8.210 nan 0.000 0.421 11 M N 2.593 122.243 119.600 0.083 0.000 2.534 11 M HA 0.680 5.160 4.480 -0.000 0.000 0.280 11 M C -1.884 174.476 176.300 0.101 0.000 1.217 11 M CA -0.458 54.894 55.300 0.086 0.000 0.893 11 M CB 2.487 35.136 32.600 0.083 0.000 1.730 11 M HN 0.339 nan 8.290 nan 0.000 0.483 12 S N 1.117 116.879 115.700 0.104 0.000 2.538 12 S HA 0.994 5.464 4.470 -0.000 0.000 0.288 12 S C -1.262 173.390 174.600 0.088 0.000 1.108 12 S CA -0.590 57.683 58.200 0.121 0.000 0.971 12 S CB 2.023 65.339 63.200 0.193 0.000 1.041 12 S HN 1.012 nan 8.310 nan 0.000 0.483 13 A N 1.524 124.383 122.820 0.064 0.000 2.566 13 A HA 0.833 5.153 4.320 -0.000 0.000 0.297 13 A C -0.669 176.923 177.584 0.013 0.000 1.059 13 A CA -0.671 51.387 52.037 0.034 0.000 0.691 13 A CB 0.986 19.998 19.000 0.021 0.000 1.282 13 A HN 1.139 nan 8.150 nan 0.000 0.401 14 A N 3.201 126.019 122.820 -0.003 0.000 2.454 14 A HA 0.641 4.961 4.320 -0.000 0.000 0.260 14 A C -2.279 175.293 177.584 -0.021 0.000 1.106 14 A CA -1.076 50.948 52.037 -0.022 0.000 0.780 14 A CB -0.716 18.267 19.000 -0.028 0.000 1.044 14 A HN 0.555 nan 8.150 nan 0.000 0.498 15 P HA 0.051 nan 4.420 nan 0.000 0.269 15 P C 1.184 178.469 177.300 -0.025 0.000 1.185 15 P CA 2.194 65.282 63.100 -0.020 0.000 0.769 15 P CB 0.355 32.045 31.700 -0.017 0.000 0.809 16 G N -0.027 108.755 108.800 -0.031 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 0.204 175.081 174.900 -0.038 0.000 0.975 16 G CA 0.272 45.352 45.100 -0.034 0.000 0.642 16 G HN 0.659 nan 8.290 nan 0.000 0.536 17 D N 0.070 120.446 120.400 -0.040 0.000 2.340 17 D HA 0.516 5.156 4.640 -0.000 0.000 0.251 17 D C 0.217 176.482 176.300 -0.058 0.000 1.080 17 D CA -0.468 53.509 54.000 -0.039 0.000 0.971 17 D CB 0.849 41.633 40.800 -0.026 0.000 1.137 17 D HN 0.165 nan 8.370 nan 0.000 0.475 18 K N 1.474 121.841 120.400 -0.055 0.000 2.263 18 K HA 0.438 4.758 4.320 -0.000 0.000 0.272 18 K C -1.240 175.319 176.600 -0.069 0.000 1.033 18 K CA -0.672 55.570 56.287 -0.075 0.000 0.884 18 K CB 1.110 33.571 32.500 -0.064 0.000 1.107 18 K HN 0.159 nan 8.250 nan 0.000 0.460 19 V N 3.693 123.550 119.914 -0.095 0.000 2.628 19 V HA 0.587 4.707 4.120 -0.000 0.000 0.306 19 V C -1.253 174.782 176.094 -0.099 0.000 1.045 19 V CA -0.144 62.111 62.300 -0.075 0.000 0.905 19 V CB 2.266 34.053 31.823 -0.060 0.000 0.997 19 V HN 0.892 nan 8.190 nan 0.000 0.436 20 T N 7.675 122.193 114.554 -0.061 0.000 2.991 20 T HA 0.542 4.892 4.350 -0.000 0.000 0.303 20 T C -0.601 174.090 174.700 -0.014 0.000 1.015 20 T CA -0.485 61.577 62.100 -0.063 0.000 1.007 20 T CB 1.319 70.161 68.868 -0.044 0.000 1.034 20 T HN 0.816 nan 8.240 nan 0.000 0.446 21 M N 0.956 120.546 119.600 -0.017 0.000 2.383 21 M HA 0.683 5.163 4.480 -0.000 0.000 0.325 21 M C -0.623 175.778 176.300 0.168 0.000 1.092 21 M CA -0.726 54.624 55.300 0.083 0.000 0.961 21 M CB 1.534 34.209 32.600 0.124 0.000 1.672 21 M HN 0.299 nan 8.290 nan 0.000 0.438 22 T N 1.237 115.915 114.554 0.207 0.000 2.881 22 T HA 0.484 4.834 4.350 -0.000 0.000 0.278 22 T C -0.662 174.244 174.700 0.343 0.000 0.982 22 T CA -0.519 61.733 62.100 0.254 0.000 0.989 22 T CB 1.389 70.355 68.868 0.164 0.000 1.058 22 T HN 0.872 nan 8.240 nan 0.000 0.529 23 c N 2.378 121.168 118.600 0.317 0.000 3.309 23 c HA 0.517 5.087 4.570 -0.000 0.000 0.335 23 c C -0.299 173.892 174.090 0.169 0.000 1.018 23 c CA -0.640 55.823 56.329 0.223 0.000 1.326 23 c CB -1.069 41.528 42.510 0.146 0.000 1.752 23 c HN 0.824 nan 8.230 nan 0.000 0.567 24 S N 3.014 118.790 115.700 0.127 0.000 2.562 24 S HA 0.785 5.255 4.470 -0.000 0.000 0.275 24 S C 0.300 174.939 174.600 0.066 0.000 1.281 24 S CA -0.108 58.157 58.200 0.109 0.000 1.045 24 S CB 1.515 64.766 63.200 0.085 0.000 0.962 24 S HN 1.210 nan 8.310 nan 0.000 0.503 25 A N 1.639 124.500 122.820 0.069 0.000 2.324 25 A HA 0.588 4.908 4.320 -0.000 0.000 0.330 25 A C 1.227 178.829 177.584 0.030 0.000 1.165 25 A CA -0.481 51.573 52.037 0.028 0.000 0.813 25 A CB 0.628 19.640 19.000 0.021 0.000 1.197 25 A HN 0.868 nan 8.150 nan 0.000 0.484 26 S N 1.654 117.362 115.700 0.013 0.000 2.368 26 S HA -0.074 4.396 4.470 -0.000 0.000 0.225 26 S C 1.228 175.839 174.600 0.018 0.000 1.030 26 S CA 1.823 60.031 58.200 0.013 0.000 0.999 26 S CB -0.336 62.865 63.200 0.003 0.000 0.844 26 S HN 0.644 nan 8.310 nan 0.000 0.459 27 S N 0.103 115.813 115.700 0.016 0.000 4.093 27 S HA 0.606 5.076 4.470 -0.000 0.000 0.213 27 S C -0.138 174.483 174.600 0.035 0.000 1.039 27 S CA -0.614 57.599 58.200 0.022 0.000 1.687 27 S CB 0.606 63.816 63.200 0.017 0.000 0.882 27 S HN 0.362 nan 8.310 nan 0.000 0.701 28 S N 1.105 116.828 115.700 0.038 0.000 2.519 28 S HA 0.697 5.167 4.470 -0.000 0.000 0.309 28 S C -0.686 173.948 174.600 0.056 0.000 1.100 28 S CA -0.642 57.593 58.200 0.058 0.000 1.059 28 S CB 0.601 63.834 63.200 0.054 0.000 1.008 28 S HN 0.520 nan 8.310 nan 0.000 0.478 29 V N 1.961 121.922 119.914 0.078 0.000 3.158 29 V HA 1.045 5.165 4.120 -0.000 0.000 0.315 29 V C -0.662 175.488 176.094 0.094 0.000 1.148 29 V CA -0.949 61.364 62.300 0.022 0.000 1.042 29 V CB 1.699 33.444 31.823 -0.130 0.000 1.101 29 V HN 0.909 nan 8.190 nan 0.000 0.448 30 S N -0.948 114.764 115.700 0.019 0.000 2.548 30 S HA 0.670 5.140 4.470 -0.000 0.000 0.278 30 S C -1.183 173.437 174.600 0.033 0.000 1.150 30 S CA -0.598 57.645 58.200 0.071 0.000 0.907 30 S CB 0.634 63.944 63.200 0.182 0.000 1.108 30 S HN 1.668 nan 8.310 nan 0.000 0.459 31 Y N 0.507 120.827 120.300 0.032 0.000 3.091 31 Y HA -0.165 4.385 4.550 -0.000 0.000 0.189 31 Y C 0.320 176.046 175.900 -0.290 0.000 1.520 31 Y CA -0.290 57.800 58.100 -0.017 0.000 1.121 31 Y CB -1.867 36.611 38.460 0.030 0.000 1.411 31 Y HN 0.690 nan 8.280 nan 0.000 0.459 32 I N 1.032 121.371 120.570 -0.385 0.000 3.060 32 I HA 0.064 4.234 4.170 -0.000 0.000 0.285 32 I C 1.065 177.017 176.117 -0.275 0.000 1.190 32 I CA -0.108 60.858 61.300 -0.556 0.000 1.363 32 I CB 0.243 37.770 38.000 -0.789 0.000 1.396 32 I HN 0.311 nan 8.210 nan 0.000 0.607 33 H N 1.709 120.641 119.070 -0.230 0.000 2.834 33 H HA 0.491 5.046 4.556 -0.000 0.000 0.369 33 H C -1.373 173.759 175.328 -0.328 0.000 1.174 33 H CA -0.805 55.167 56.048 -0.126 0.000 1.165 33 H CB 1.389 31.105 29.762 -0.076 0.000 1.820 33 H HN 0.479 nan 8.280 nan 0.000 0.558 34 W N 0.809 122.146 121.300 0.061 0.000 2.998 34 W HA 0.459 5.120 4.660 0.001 0.000 0.335 34 W C -1.282 175.257 176.519 0.032 0.000 1.110 34 W CA -0.557 56.891 57.345 0.171 0.000 1.230 34 W CB 1.161 30.778 29.460 0.261 0.000 1.405 34 W HN 0.340 nan 8.180 nan 0.000 0.493 35 Y N 1.313 121.967 120.300 0.589 0.000 2.409 35 Y HA 0.389 4.939 4.550 -0.000 0.000 0.343 35 Y C 0.026 176.044 175.900 0.197 0.000 0.973 35 Y CA -1.375 56.955 58.100 0.383 0.000 1.064 35 Y CB 2.059 40.723 38.460 0.340 0.000 1.207 35 Y HN 0.324 nan 8.280 nan 0.000 0.452 36 Q N 3.131 122.972 119.800 0.069 0.000 2.271 36 Q HA 0.361 4.701 4.340 -0.000 0.000 0.258 36 Q C -1.302 174.468 176.000 -0.383 0.000 0.936 36 Q CA -0.764 54.815 55.803 -0.373 0.000 0.909 36 Q CB 1.464 29.605 28.738 -0.994 0.000 1.253 36 Q HN 0.812 nan 8.270 nan 0.000 0.440 37 Q N 3.996 123.491 119.800 -0.509 0.000 2.337 37 Q HA 0.310 4.650 4.340 -0.000 0.000 0.264 37 Q C -1.443 174.336 176.000 -0.367 0.000 1.007 37 Q CA -0.477 55.099 55.803 -0.377 0.000 0.727 37 Q CB 1.217 29.737 28.738 -0.362 0.000 1.256 37 Q HN 0.525 nan 8.270 nan 0.000 0.467 38 K N 1.341 121.573 120.400 -0.279 0.000 2.118 38 K HA 0.357 4.677 4.320 -0.000 0.000 0.264 38 K C -0.155 176.358 176.600 -0.146 0.000 1.000 38 K CA -0.510 55.650 56.287 -0.212 0.000 0.929 38 K CB 1.195 33.593 32.500 -0.169 0.000 1.021 38 K HN 0.506 nan 8.250 nan 0.000 0.463 39 S N 0.830 116.463 115.700 -0.112 0.000 2.573 39 S HA 0.062 4.532 4.470 -0.000 0.000 0.297 39 S C 1.294 175.858 174.600 -0.060 0.000 1.280 39 S CA 0.910 59.066 58.200 -0.075 0.000 1.061 39 S CB 0.210 63.379 63.200 -0.052 0.000 0.812 39 S HN 0.948 nan 8.310 nan 0.000 0.500 40 G N 2.314 111.085 108.800 -0.048 0.000 2.184 40 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.264 40 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.264 40 G C 0.158 175.034 174.900 -0.040 0.000 0.975 40 G CA 0.383 45.460 45.100 -0.038 0.000 0.642 40 G HN 1.140 nan 8.290 nan 0.000 0.536 41 T N -1.061 113.461 114.554 -0.054 0.000 2.893 41 T HA 0.743 5.093 4.350 -0.000 0.000 0.291 41 T C 0.318 174.986 174.700 -0.053 0.000 1.028 41 T CA 0.301 62.372 62.100 -0.049 0.000 0.995 41 T CB 1.946 70.780 68.868 -0.056 0.000 1.051 41 T HN 1.357 nan 8.240 nan 0.000 0.470 42 S N 1.695 117.374 115.700 -0.035 0.000 2.584 42 S HA 0.387 4.857 4.470 -0.000 0.000 0.270 42 S C -2.527 172.056 174.600 -0.028 0.000 1.346 42 S CA -0.939 57.243 58.200 -0.031 0.000 1.018 42 S CB -0.706 62.485 63.200 -0.015 0.000 0.899 42 S HN 0.584 nan 8.310 nan 0.000 0.542 43 P HA 0.300 nan 4.420 nan 0.000 0.268 43 P C -0.762 176.593 177.300 0.092 0.000 1.208 43 P CA -0.109 63.002 63.100 0.018 0.000 0.777 43 P CB 0.318 32.025 31.700 0.011 0.000 0.875 44 K N 1.471 121.952 120.400 0.134 0.000 2.397 44 K HA 0.331 4.651 4.320 -0.000 0.000 0.253 44 K C -0.499 176.318 176.600 0.362 0.000 0.932 44 K CA -0.816 55.585 56.287 0.189 0.000 0.795 44 K CB 1.143 33.674 32.500 0.052 0.000 1.159 44 K HN 0.164 nan 8.250 nan 0.000 0.424 45 R N 3.717 124.447 120.500 0.384 0.000 2.399 45 R HA 0.006 4.346 4.340 -0.000 0.000 0.324 45 R C 0.092 176.634 176.300 0.403 0.000 1.030 45 R CA 0.390 56.650 56.100 0.266 0.000 0.984 45 R CB 0.214 30.589 30.300 0.124 0.000 0.961 45 R HN 0.782 nan 8.270 nan 0.000 0.433 46 W N 4.387 125.697 121.300 0.017 0.000 2.984 46 W HA 0.183 4.843 4.660 -0.000 0.000 0.288 46 W C 0.202 176.756 176.519 0.059 0.000 1.016 46 W CA -0.136 57.214 57.345 0.009 0.000 1.835 46 W CB 0.343 29.812 29.460 0.015 0.000 1.201 46 W HN 0.388 nan 8.180 nan 0.000 0.529 47 I N 0.213 121.005 120.570 0.370 0.000 2.648 47 I HA 0.287 4.457 4.170 -0.000 0.000 0.304 47 I C -0.850 175.518 176.117 0.419 0.000 1.009 47 I CA -1.088 60.384 61.300 0.287 0.000 1.114 47 I CB 1.818 39.974 38.000 0.261 0.000 1.293 47 I HN 0.035 nan 8.210 nan 0.000 0.449 48 Y N 0.650 121.063 120.300 0.187 0.000 2.638 48 Y HA 0.409 4.959 4.550 0.000 0.000 0.335 48 Y C -0.513 175.587 175.900 0.334 0.000 1.155 48 Y CA -1.420 56.809 58.100 0.215 0.000 1.046 48 Y CB 0.896 39.247 38.460 -0.181 0.000 1.303 48 Y HN 0.570 nan 8.280 nan 0.000 0.460 49 D N 1.649 122.474 120.400 0.708 0.000 2.708 49 D HA -0.207 4.433 4.640 -0.000 0.000 0.236 49 D C 0.648 177.134 176.300 0.310 0.000 1.146 49 D CA 1.979 56.306 54.000 0.544 0.000 0.662 49 D CB -1.354 39.709 40.800 0.439 0.000 1.059 49 D HN 0.983 nan 8.370 nan 0.000 0.428 50 T N -3.274 111.447 114.554 0.278 0.000 11.087 50 T HA -0.290 4.060 4.350 -0.000 0.000 0.385 50 T C 0.806 175.646 174.700 0.234 0.000 1.679 50 T CA 2.367 64.629 62.100 0.270 0.000 2.690 50 T CB -1.290 67.680 68.868 0.170 0.000 2.619 50 T HN 0.814 nan 8.240 nan 0.000 0.900 51 S N -0.975 114.783 115.700 0.096 0.000 2.952 51 S HA 0.323 4.793 4.470 -0.000 0.000 0.238 51 S C -0.709 173.818 174.600 -0.123 0.000 0.780 51 S CA -0.807 57.401 58.200 0.013 0.000 1.150 51 S CB 0.278 63.487 63.200 0.014 0.000 1.320 51 S HN 0.465 nan 8.310 nan 0.000 0.540 52 K N 2.563 122.771 120.400 -0.318 0.000 2.299 52 K HA 0.445 4.765 4.320 -0.000 0.000 0.268 52 K C -0.210 176.168 176.600 -0.371 0.000 1.075 52 K CA -0.476 55.507 56.287 -0.508 0.000 0.936 52 K CB 0.983 32.815 32.500 -1.113 0.000 1.228 52 K HN 0.392 nan 8.250 nan 0.000 0.454 53 L N 2.179 123.289 121.223 -0.188 0.000 2.506 53 L HA 0.012 4.352 4.340 -0.000 0.000 0.281 53 L C 0.661 177.491 176.870 -0.068 0.000 1.228 53 L CA 0.508 55.248 54.840 -0.167 0.000 0.850 53 L CB -0.061 41.881 42.059 -0.196 0.000 1.110 53 L HN 0.559 nan 8.230 nan 0.000 0.496 54 T N 1.034 115.543 114.554 -0.075 0.000 2.909 54 T HA 0.023 4.373 4.350 -0.000 0.000 0.289 54 T C 0.476 175.130 174.700 -0.075 0.000 1.005 54 T CA -0.450 61.669 62.100 0.031 0.000 1.084 54 T CB 1.325 70.213 68.868 0.034 0.000 0.975 54 T HN 0.657 nan 8.240 nan 0.000 0.509 55 S N 1.745 117.437 115.700 -0.013 0.000 3.205 55 S HA 0.224 4.694 4.470 -0.000 0.000 0.381 55 S C 1.460 176.022 174.600 -0.064 0.000 1.122 55 S CA 0.933 59.114 58.200 -0.031 0.000 1.485 55 S CB -1.313 61.885 63.200 -0.005 0.000 1.058 55 S HN 1.169 nan 8.310 nan 0.000 0.570 56 G N 3.167 111.904 108.800 -0.105 0.000 2.481 56 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.200 56 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.200 56 G C 0.038 174.795 174.900 -0.237 0.000 1.012 56 G CA -0.262 44.770 45.100 -0.112 0.000 0.676 56 G HN 0.962 nan 8.290 nan 0.000 0.488 57 V N 3.725 123.365 119.914 -0.457 0.000 2.540 57 V HA 0.294 4.414 4.120 -0.000 0.000 0.297 57 V C -1.280 174.587 176.094 -0.379 0.000 1.024 57 V CA -0.411 61.399 62.300 -0.817 0.000 1.105 57 V CB 0.693 31.779 31.823 -1.228 0.000 0.938 57 V HN 0.224 nan 8.190 nan 0.000 0.482 58 P HA -0.009 nan 4.420 nan 0.000 0.265 58 P C 0.757 178.080 177.300 0.039 0.000 1.187 58 P CA 0.064 63.177 63.100 0.021 0.000 0.766 58 P CB 0.420 32.239 31.700 0.199 0.000 0.820 59 V N 3.377 123.296 119.914 0.008 0.000 3.488 59 V HA -0.116 4.004 4.120 -0.000 0.000 0.273 59 V C 2.223 178.319 176.094 0.003 0.000 1.209 59 V CA 1.113 63.407 62.300 -0.009 0.000 1.179 59 V CB -1.436 30.373 31.823 -0.024 0.000 0.842 59 V HN 0.593 nan 8.190 nan 0.000 0.515 60 R N 0.012 120.539 120.500 0.045 0.000 2.092 60 R HA -0.050 4.290 4.340 -0.000 0.000 0.231 60 R C 0.569 176.762 176.300 -0.177 0.000 1.119 60 R CA 0.854 56.920 56.100 -0.057 0.000 0.970 60 R CB 0.023 30.300 30.300 -0.038 0.000 0.864 60 R HN 0.421 nan 8.270 nan 0.000 0.440 61 F N 0.626 120.505 119.950 -0.117 0.000 2.399 61 F HA 0.153 4.680 4.527 0.000 0.000 0.342 61 F C 0.389 176.086 175.800 -0.172 0.000 1.106 61 F CA -0.021 57.885 58.000 -0.158 0.000 1.196 61 F CB 1.542 40.412 39.000 -0.216 0.000 1.163 61 F HN -0.028 nan 8.300 nan 0.000 0.547 62 S N 1.060 116.730 115.700 -0.050 0.000 2.546 62 S HA 0.809 5.279 4.470 -0.000 0.000 0.272 62 S C -0.609 173.930 174.600 -0.102 0.000 1.140 62 S CA -0.814 57.342 58.200 -0.073 0.000 0.920 62 S CB 1.370 64.519 63.200 -0.085 0.000 1.083 62 S HN 0.930 nan 8.310 nan 0.000 0.476 63 G N 0.492 109.259 108.800 -0.055 0.000 2.461 63 G HA2 0.771 4.731 3.960 -0.000 0.000 0.329 63 G HA3 0.771 4.731 3.960 -0.000 0.000 0.329 63 G C -0.507 174.427 174.900 0.056 0.000 1.170 63 G CA -0.483 44.618 45.100 0.002 0.000 0.935 63 G HN 1.323 nan 8.290 nan 0.000 0.492 64 S N -1.597 114.195 115.700 0.153 0.000 2.669 64 S HA 0.784 5.254 4.470 -0.000 0.000 0.266 64 S C -0.162 174.516 174.600 0.130 0.000 1.149 64 S CA 0.986 59.243 58.200 0.095 0.000 0.842 64 S CB 0.876 64.085 63.200 0.017 0.000 1.160 64 S HN 2.697 nan 8.310 nan 0.000 0.487 65 G N 0.506 109.242 108.800 -0.108 0.000 2.373 65 G HA2 0.453 4.413 3.960 -0.000 0.000 0.634 65 G HA3 0.453 4.413 3.960 -0.000 0.000 0.634 65 G C -0.659 173.719 174.900 -0.869 0.000 1.267 65 G CA 0.418 45.231 45.100 -0.479 0.000 1.008 65 G HN 2.336 nan 8.290 nan 0.000 0.497 66 S N -1.938 112.899 115.700 -1.440 0.000 2.602 66 S HA 0.656 5.126 4.470 -0.000 0.000 0.301 66 S C 1.353 175.651 174.600 -0.504 0.000 1.091 66 S CA 0.682 58.365 58.200 -0.862 0.000 0.895 66 S CB 1.104 64.081 63.200 -0.372 0.000 1.090 66 S HN 2.982 nan 8.310 nan 0.000 0.449 67 G N 2.835 111.595 108.800 -0.067 0.000 3.815 67 G HA2 -0.490 3.470 3.960 -0.000 0.000 0.371 67 G HA3 -0.490 3.470 3.960 -0.000 0.000 0.371 67 G C 1.283 176.317 174.900 0.223 0.000 1.813 67 G CA 2.263 47.442 45.100 0.133 0.000 1.893 67 G HN 1.966 nan 8.290 nan 0.000 0.863 68 T N -0.834 113.778 114.554 0.096 0.000 3.044 68 T HA 0.420 4.770 4.350 -0.000 0.000 0.255 68 T C 0.963 175.749 174.700 0.144 0.000 1.073 68 T CA 1.831 63.995 62.100 0.107 0.000 1.125 68 T CB -0.198 68.699 68.868 0.047 0.000 0.908 68 T HN 1.257 nan 8.240 nan 0.000 0.480 69 S N -0.069 115.677 115.700 0.077 0.000 2.571 69 S HA 0.695 5.165 4.470 -0.000 0.000 0.284 69 S C -1.889 172.715 174.600 0.006 0.000 1.128 69 S CA -0.737 57.532 58.200 0.115 0.000 0.970 69 S CB 0.833 64.061 63.200 0.046 0.000 1.039 69 S HN 0.286 nan 8.310 nan 0.000 0.485 70 Y N 1.378 121.732 120.300 0.089 0.000 2.662 70 Y HA 0.807 5.357 4.550 0.000 0.000 0.335 70 Y C 0.495 176.555 175.900 0.267 0.000 1.066 70 Y CA -0.497 57.697 58.100 0.157 0.000 1.116 70 Y CB 2.084 40.641 38.460 0.161 0.000 1.308 70 Y HN 0.881 nan 8.280 nan 0.000 0.502 71 S N 0.651 116.654 115.700 0.505 0.000 2.588 71 S HA 0.762 5.232 4.470 -0.000 0.000 0.269 71 S C -2.152 172.543 174.600 0.160 0.000 1.157 71 S CA -0.865 57.556 58.200 0.368 0.000 0.824 71 S CB 1.678 64.964 63.200 0.144 0.000 1.126 71 S HN 0.861 nan 8.310 nan 0.000 0.464 72 L N 1.040 122.089 121.223 -0.290 0.000 2.401 72 L HA 0.902 5.242 4.340 -0.000 0.000 0.266 72 L C -1.316 175.322 176.870 -0.387 0.000 0.991 72 L CA -0.035 54.397 54.840 -0.680 0.000 0.818 72 L CB 2.165 43.184 42.059 -1.735 0.000 1.321 72 L HN 0.969 nan 8.230 nan 0.000 0.413 73 T N 4.739 119.109 114.554 -0.308 0.000 2.903 73 T HA 0.600 4.950 4.350 -0.000 0.000 0.299 73 T C -0.764 173.730 174.700 -0.343 0.000 1.093 73 T CA -0.376 61.568 62.100 -0.259 0.000 1.002 73 T CB 1.811 70.576 68.868 -0.171 0.000 1.127 73 T HN 0.447 nan 8.240 nan 0.000 0.488 74 I N 2.554 122.901 120.570 -0.371 0.000 2.448 74 I HA 0.306 4.476 4.170 -0.000 0.000 0.281 74 I C -0.236 175.699 176.117 -0.303 0.000 1.027 74 I CA -0.839 60.156 61.300 -0.509 0.000 1.111 74 I CB 1.271 38.880 38.000 -0.651 0.000 1.236 74 I HN 0.434 nan 8.210 nan 0.000 0.452 75 N N 4.793 123.345 118.700 -0.246 0.000 2.405 75 N HA 0.090 4.830 4.740 -0.000 0.000 0.260 75 N C -0.385 175.039 175.510 -0.144 0.000 1.152 75 N CA 0.730 53.687 53.050 -0.156 0.000 0.948 75 N CB 0.633 39.050 38.487 -0.118 0.000 1.111 75 N HN 0.636 nan 8.380 nan 0.000 0.485 76 T N 1.438 115.922 114.554 -0.117 0.000 2.626 76 T HA -0.221 4.129 4.350 -0.000 0.000 0.494 76 T C 0.285 174.916 174.700 -0.114 0.000 0.803 76 T CA 0.444 62.489 62.100 -0.091 0.000 2.618 76 T CB -1.147 67.681 68.868 -0.066 0.000 1.693 76 T HN 0.660 nan 8.240 nan 0.000 0.539 77 M N 2.379 121.911 119.600 -0.115 0.000 2.242 77 M HA 0.645 5.125 4.480 -0.000 0.000 0.344 77 M C 0.188 176.465 176.300 -0.039 0.000 1.140 77 M CA 0.007 55.239 55.300 -0.114 0.000 1.160 77 M CB 0.853 33.398 32.600 -0.092 0.000 1.491 77 M HN 0.196 nan 8.290 nan 0.000 0.459 78 E N 1.959 122.163 120.200 0.007 0.000 2.259 78 E HA 0.483 4.833 4.350 -0.000 0.000 0.257 78 E C 0.590 177.221 176.600 0.051 0.000 0.998 78 E CA -0.043 56.378 56.400 0.034 0.000 0.866 78 E CB 1.477 31.216 29.700 0.065 0.000 1.220 78 E HN 0.865 nan 8.360 nan 0.000 0.415 79 A N 0.787 123.630 122.820 0.038 0.000 1.930 79 A HA -0.190 4.130 4.320 -0.000 0.000 0.217 79 A C 1.402 179.018 177.584 0.054 0.000 1.175 79 A CA 1.825 53.880 52.037 0.030 0.000 0.627 79 A CB -0.680 18.323 19.000 0.006 0.000 0.815 79 A HN 0.652 nan 8.150 nan 0.000 0.443 80 E N -0.302 119.943 120.200 0.076 0.000 2.482 80 E HA -0.063 4.287 4.350 -0.000 0.000 0.200 80 E C -0.275 176.419 176.600 0.157 0.000 1.147 80 E CA 0.691 57.147 56.400 0.093 0.000 0.912 80 E CB -0.141 29.619 29.700 0.100 0.000 0.938 80 E HN 0.419 nan 8.360 nan 0.000 0.519 81 D N 0.812 121.322 120.400 0.183 0.000 2.398 81 D HA 0.134 4.774 4.640 -0.000 0.000 0.210 81 D C 0.108 176.544 176.300 0.226 0.000 1.094 81 D CA 0.019 54.210 54.000 0.318 0.000 0.839 81 D CB 0.597 41.603 40.800 0.342 0.000 0.963 81 D HN 0.324 nan 8.370 nan 0.000 0.506 82 A N 0.948 123.825 122.820 0.095 0.000 2.522 82 A HA 0.529 4.849 4.320 -0.000 0.000 0.256 82 A C 0.483 178.020 177.584 -0.079 0.000 1.086 82 A CA 0.533 52.586 52.037 0.026 0.000 0.763 82 A CB 0.040 19.042 19.000 0.003 0.000 1.024 82 A HN 0.217 nan 8.150 nan 0.000 0.502 83 A N 2.141 124.851 122.820 -0.184 0.000 2.375 83 A HA 0.707 5.027 4.320 -0.000 0.000 0.299 83 A C -0.411 176.850 177.584 -0.538 0.000 1.044 83 A CA -0.255 51.541 52.037 -0.402 0.000 0.585 83 A CB 0.110 18.756 19.000 -0.589 0.000 1.438 83 A HN 0.990 nan 8.150 nan 0.000 0.574 84 T N 1.219 115.367 114.554 -0.677 0.000 2.815 84 T HA 0.603 4.952 4.350 -0.000 0.000 0.289 84 T C -1.432 172.776 174.700 -0.820 0.000 1.000 84 T CA 0.198 61.929 62.100 -0.616 0.000 0.958 84 T CB 0.161 68.732 68.868 -0.495 0.000 0.944 84 T HN 0.365 nan 8.240 nan 0.000 0.442 85 Y N 2.008 122.223 120.300 -0.141 0.000 2.320 85 Y HA 0.423 4.973 4.550 -0.000 0.000 0.334 85 Y C -0.028 176.023 175.900 0.252 0.000 1.055 85 Y CA -0.907 57.222 58.100 0.049 0.000 1.143 85 Y CB 0.957 39.543 38.460 0.210 0.000 1.193 85 Y HN 0.610 nan 8.280 nan 0.000 0.477 86 Y N 2.977 123.585 120.300 0.514 0.000 2.345 86 Y HA 0.364 4.914 4.550 0.000 0.000 0.331 86 Y C 0.085 176.241 175.900 0.427 0.000 0.959 86 Y CA -1.364 56.981 58.100 0.409 0.000 1.204 86 Y CB 1.041 39.669 38.460 0.280 0.000 1.135 86 Y HN 0.708 nan 8.280 nan 0.000 0.477 87 c N 3.135 121.881 118.600 0.242 0.000 2.463 87 c HA 0.598 5.168 4.570 -0.000 0.000 0.380 87 c C -0.295 173.745 174.090 -0.083 0.000 1.264 87 c CA -0.367 55.709 56.329 -0.421 0.000 2.161 87 c CB 0.983 42.805 42.510 -1.147 0.000 2.515 87 c HN 0.838 nan 8.230 nan 0.000 0.565 88 Q N 2.309 122.039 119.800 -0.118 0.000 2.345 88 Q HA 0.553 4.893 4.340 -0.000 0.000 0.275 88 Q C -1.412 174.426 176.000 -0.269 0.000 1.063 88 Q CA -0.057 55.655 55.803 -0.152 0.000 0.819 88 Q CB 2.454 31.153 28.738 -0.066 0.000 1.356 88 Q HN 1.021 nan 8.270 nan 0.000 0.418 89 Q N 1.673 121.285 119.800 -0.313 0.000 2.416 89 Q HA 0.609 4.949 4.340 -0.000 0.000 0.279 89 Q C -1.130 174.801 176.000 -0.114 0.000 1.101 89 Q CA -0.523 55.120 55.803 -0.268 0.000 0.830 89 Q CB 1.591 30.172 28.738 -0.262 0.000 1.402 89 Q HN 0.695 nan 8.270 nan 0.000 0.445 90 W N 1.631 122.782 121.300 -0.248 0.000 0.653 90 W HA 0.250 4.909 4.660 -0.002 0.000 0.224 90 W C -0.252 176.211 176.519 -0.094 0.000 0.719 90 W CA 0.029 57.273 57.345 -0.168 0.000 1.224 90 W CB 0.425 29.809 29.460 -0.126 0.000 0.832 90 W HN 0.900 nan 8.180 nan 0.000 0.397 91 S N -0.220 115.558 115.700 0.130 0.000 2.593 91 S HA 0.295 4.765 4.470 -0.000 0.000 0.217 91 S C 0.386 175.057 174.600 0.118 0.000 0.966 91 S CA 0.327 58.584 58.200 0.095 0.000 0.914 91 S CB 0.252 63.488 63.200 0.060 0.000 0.776 91 S HN -0.033 nan 8.310 nan 0.000 0.523 92 S N 0.606 116.395 115.700 0.148 0.000 2.614 92 S HA 0.360 4.830 4.470 -0.000 0.000 0.275 92 S C -1.162 173.539 174.600 0.168 0.000 1.161 92 S CA -0.795 57.487 58.200 0.136 0.000 0.969 92 S CB 1.101 64.338 63.200 0.061 0.000 1.059 92 S HN 0.578 nan 8.310 nan 0.000 0.482 93 H N 3.982 123.131 119.070 0.131 0.000 2.582 93 H HA 0.484 5.041 4.556 0.001 0.000 0.345 93 H C -2.096 173.223 175.328 -0.015 0.000 1.104 93 H CA -0.790 55.312 56.048 0.089 0.000 1.390 93 H CB 0.717 30.575 29.762 0.160 0.000 1.461 93 H HN 0.329 nan 8.280 nan 0.000 0.551 94 P HA 0.090 nan 4.420 nan 0.000 0.284 94 P C -0.955 175.937 177.300 -0.679 0.000 1.258 94 P CA -0.917 61.721 63.100 -0.771 0.000 0.824 94 P CB 1.424 32.844 31.700 -0.467 0.000 1.038 95 Q N 1.405 120.512 119.800 -1.155 0.000 2.539 95 Q HA 0.170 4.509 4.340 -0.000 0.000 0.268 95 Q C -0.358 175.263 176.000 -0.631 0.000 1.109 95 Q CA 0.540 55.766 55.803 -0.961 0.000 0.968 95 Q CB -0.904 26.978 28.738 -1.427 0.000 1.309 95 Q HN 0.625 nan 8.270 nan 0.000 0.497 96 T N -1.837 112.388 114.554 -0.549 0.000 2.932 96 T HA 0.688 5.038 4.350 -0.000 0.000 0.318 96 T C -0.883 173.540 174.700 -0.462 0.000 1.265 96 T CA -0.801 61.061 62.100 -0.396 0.000 1.036 96 T CB 0.635 69.366 68.868 -0.228 0.000 1.209 96 T HN 0.395 nan 8.240 nan 0.000 0.484 97 F N 0.456 120.296 119.950 -0.183 0.000 2.497 97 F HA 0.776 5.303 4.527 -0.001 0.000 0.331 97 F C 1.284 176.987 175.800 -0.161 0.000 1.060 97 F CA -0.434 57.462 58.000 -0.173 0.000 0.989 97 F CB 1.564 40.411 39.000 -0.255 0.000 1.245 97 F HN 1.022 nan 8.300 nan 0.000 0.486 98 G N -0.370 108.482 108.800 0.087 0.000 2.547 98 G HA2 0.407 4.367 3.960 -0.000 0.000 0.291 98 G HA3 0.407 4.367 3.960 -0.000 0.000 0.291 98 G C 0.884 175.788 174.900 0.007 0.000 1.211 98 G CA -0.350 44.775 45.100 0.040 0.000 0.950 98 G HN 0.905 nan 8.290 nan 0.000 0.504 99 G N -1.379 107.447 108.800 0.043 0.000 2.598 99 G HA2 0.441 4.401 3.960 -0.000 0.000 0.215 99 G HA3 0.441 4.401 3.960 -0.000 0.000 0.215 99 G C 1.049 176.031 174.900 0.137 0.000 1.131 99 G CA 1.020 46.141 45.100 0.035 0.000 0.785 99 G HN 1.981 nan 8.290 nan 0.000 0.539 100 G N -1.785 107.193 108.800 0.296 0.000 2.716 100 G HA2 0.117 4.077 3.960 -0.000 0.000 0.686 100 G HA3 0.117 4.077 3.960 -0.000 0.000 0.686 100 G C -0.510 174.594 174.900 0.339 0.000 1.337 100 G CA -0.311 45.132 45.100 0.572 0.000 0.829 100 G HN 0.682 nan 8.290 nan 0.000 0.599 101 T N 1.547 116.282 114.554 0.302 0.000 2.881 101 T HA 0.572 4.922 4.350 -0.000 0.000 0.290 101 T C 0.001 174.782 174.700 0.135 0.000 1.000 101 T CA -0.632 61.603 62.100 0.225 0.000 0.978 101 T CB 1.847 70.886 68.868 0.285 0.000 0.997 101 T HN 0.721 nan 8.240 nan 0.000 0.443 102 K N 3.416 123.873 120.400 0.094 0.000 2.263 102 K HA 0.510 4.830 4.320 -0.000 0.000 0.272 102 K C -0.919 175.725 176.600 0.073 0.000 1.033 102 K CA -0.783 55.524 56.287 0.033 0.000 0.884 102 K CB 0.650 33.164 32.500 0.023 0.000 1.107 102 K HN 0.330 nan 8.250 nan 0.000 0.460 103 L N 3.800 125.065 121.223 0.070 0.000 2.312 103 L HA 0.340 4.680 4.340 -0.000 0.000 0.281 103 L C -0.906 176.014 176.870 0.083 0.000 1.070 103 L CA 0.445 55.357 54.840 0.120 0.000 0.805 103 L CB 1.126 43.321 42.059 0.227 0.000 1.174 103 L HN 0.688 nan 8.230 nan 0.000 0.434 104 E N 5.002 125.262 120.200 0.100 0.000 2.278 104 E HA 0.293 4.643 4.350 -0.000 0.000 0.272 104 E C -0.708 175.947 176.600 0.091 0.000 0.890 104 E CA -0.563 55.898 56.400 0.102 0.000 0.770 104 E CB 1.788 31.586 29.700 0.163 0.000 1.212 104 E HN 0.539 nan 8.360 nan 0.000 0.415 105 I N 4.088 124.684 120.570 0.043 0.000 3.188 105 I HA -0.108 4.062 4.170 -0.000 0.000 0.309 105 I C 0.666 176.762 176.117 -0.035 0.000 1.161 105 I CA 0.418 61.717 61.300 -0.002 0.000 1.904 105 I CB -0.538 37.437 38.000 -0.041 0.000 1.609 105 I HN 0.389 nan 8.210 nan 0.000 0.907 106 L N 7.479 128.705 121.223 0.006 0.000 2.601 106 L HA 0.005 4.345 4.340 -0.000 0.000 0.277 106 L C 0.852 177.570 176.870 -0.253 0.000 1.219 106 L CA 0.466 55.285 54.840 -0.037 0.000 0.915 106 L CB 0.007 42.100 42.059 0.056 0.000 1.160 106 L HN 0.658 nan 8.230 nan 0.000 0.494 107 R N 4.502 124.610 120.500 -0.653 0.000 3.076 107 R HA 0.881 5.221 4.340 -0.000 0.000 0.239 107 R C -1.011 174.991 176.300 -0.496 0.000 1.392 107 R CA -0.731 55.052 56.100 -0.528 0.000 1.044 107 R CB 0.837 30.815 30.300 -0.537 0.000 1.389 107 R HN 0.530 nan 8.270 nan 0.000 0.498 108 A N 0.944 123.602 122.820 -0.271 0.000 2.327 108 A HA 0.292 4.611 4.320 -0.000 0.000 0.283 108 A C -0.786 176.776 177.584 -0.036 0.000 1.127 108 A CA -0.619 51.352 52.037 -0.110 0.000 0.810 108 A CB 0.124 19.091 19.000 -0.056 0.000 1.066 108 A HN 0.688 nan 8.150 nan 0.000 0.492 109 D N 0.719 121.182 120.400 0.106 0.000 2.571 109 D HA 0.339 4.979 4.640 -0.000 0.000 0.231 109 D C 0.168 176.543 176.300 0.126 0.000 1.133 109 D CA 1.723 55.854 54.000 0.220 0.000 0.862 109 D CB 0.490 41.413 40.800 0.206 0.000 1.179 109 D HN 0.738 nan 8.370 nan 0.000 0.474 110 A N 1.377 124.283 122.820 0.143 0.000 2.353 110 A HA 0.669 4.989 4.320 -0.000 0.000 0.299 110 A C -0.264 177.292 177.584 -0.045 0.000 1.089 110 A CA -0.705 51.368 52.037 0.061 0.000 0.736 110 A CB 1.366 20.422 19.000 0.094 0.000 1.195 110 A HN 0.568 nan 8.150 nan 0.000 0.447 111 A N 4.637 127.422 122.820 -0.058 0.000 2.488 111 A HA 0.591 4.911 4.320 -0.000 0.000 0.249 111 A C -2.069 175.495 177.584 -0.033 0.000 1.083 111 A CA -0.942 51.031 52.037 -0.107 0.000 0.768 111 A CB -0.444 18.528 19.000 -0.046 0.000 1.017 111 A HN 0.602 nan 8.150 nan 0.000 0.496 112 P HA 0.174 nan 4.420 nan 0.000 0.275 112 P C -0.499 176.841 177.300 0.067 0.000 1.227 112 P CA 0.067 63.228 63.100 0.102 0.000 0.781 112 P CB 0.740 32.433 31.700 -0.012 0.000 0.906 113 T N 2.298 116.919 114.554 0.111 0.000 2.743 113 T HA 0.277 4.627 4.350 -0.000 0.000 0.293 113 T C 0.224 174.979 174.700 0.091 0.000 0.945 113 T CA -0.358 61.788 62.100 0.076 0.000 1.030 113 T CB 0.473 69.386 68.868 0.075 0.000 0.912 113 T HN 0.108 nan 8.240 nan 0.000 0.483 114 V N 3.436 123.380 119.914 0.050 0.000 2.370 114 V HA 0.527 4.647 4.120 -0.000 0.000 0.279 114 V C 0.233 176.349 176.094 0.035 0.000 1.029 114 V CA -0.548 61.780 62.300 0.046 0.000 0.870 114 V CB 1.538 33.351 31.823 -0.016 0.000 0.984 114 V HN 0.889 nan 8.190 nan 0.000 0.451 115 S N 5.934 121.694 115.700 0.099 0.000 2.640 115 S HA 0.621 5.091 4.470 -0.000 0.000 0.320 115 S C -0.750 173.802 174.600 -0.080 0.000 1.097 115 S CA -0.455 57.732 58.200 -0.022 0.000 1.092 115 S CB 0.667 63.917 63.200 0.084 0.000 0.988 115 S HN 0.667 nan 8.310 nan 0.000 0.470 116 I N 5.110 125.529 120.570 -0.251 0.000 2.437 116 I HA 0.617 4.787 4.170 -0.000 0.000 0.298 116 I C -1.598 174.295 176.117 -0.373 0.000 0.984 116 I CA -0.871 60.362 61.300 -0.111 0.000 1.214 116 I CB 0.714 38.722 38.000 0.013 0.000 1.365 116 I HN 0.528 nan 8.210 nan 0.000 0.469 117 F N 6.466 126.283 119.950 -0.221 0.000 2.551 117 F HA 0.619 5.146 4.527 0.000 0.000 0.316 117 F C -2.389 173.085 175.800 -0.543 0.000 1.089 117 F CA -2.859 54.925 58.000 -0.361 0.000 0.915 117 F CB 0.939 39.756 39.000 -0.304 0.000 1.186 117 F HN 0.241 nan 8.300 nan 0.000 0.456 118 P HA 0.267 nan 4.420 nan 0.000 0.279 118 P C -2.597 174.533 177.300 -0.284 0.000 1.252 118 P CA -1.458 61.213 63.100 -0.715 0.000 0.811 118 P CB 0.138 31.403 31.700 -0.725 0.000 1.035 119 P HA -0.003 nan 4.420 nan 0.000 0.268 119 P C -0.240 176.971 177.300 -0.148 0.000 1.204 119 P CA 0.181 63.120 63.100 -0.268 0.000 0.768 119 P CB 0.210 31.633 31.700 -0.461 0.000 0.842 120 S N 1.882 117.508 115.700 -0.124 0.000 2.550 120 S HA -0.046 4.424 4.470 -0.000 0.000 0.285 120 S C 1.641 176.218 174.600 -0.038 0.000 1.326 120 S CA 0.163 58.320 58.200 -0.071 0.000 1.037 120 S CB -0.331 62.826 63.200 -0.072 0.000 0.838 120 S HN 0.611 nan 8.310 nan 0.000 0.519 121 S N 1.186 116.879 115.700 -0.011 0.000 2.383 121 S HA -0.156 4.314 4.470 -0.000 0.000 0.227 121 S C 1.357 175.959 174.600 0.003 0.000 1.026 121 S CA 1.026 59.233 58.200 0.012 0.000 0.981 121 S CB -0.706 62.505 63.200 0.018 0.000 0.818 121 S HN 0.804 nan 8.310 nan 0.000 0.472 122 E N 1.380 121.574 120.200 -0.011 0.000 2.106 122 E HA -0.118 4.232 4.350 -0.000 0.000 0.192 122 E C 2.254 178.842 176.600 -0.020 0.000 0.984 122 E CA 1.174 57.566 56.400 -0.013 0.000 0.806 122 E CB -0.252 29.438 29.700 -0.018 0.000 0.750 122 E HN 0.745 nan 8.360 nan 0.000 0.458 123 Q N 0.490 120.269 119.800 -0.036 0.000 2.083 123 Q HA -0.107 4.233 4.340 -0.000 0.000 0.198 123 Q C 2.087 178.068 176.000 -0.031 0.000 0.969 123 Q CA 0.814 56.589 55.803 -0.046 0.000 0.838 123 Q CB -0.014 28.677 28.738 -0.080 0.000 0.900 123 Q HN 0.318 nan 8.270 nan 0.000 0.436 124 L N 0.553 121.766 121.223 -0.017 0.000 2.187 124 L HA -0.124 4.216 4.340 -0.000 0.000 0.213 124 L C 1.056 177.941 176.870 0.026 0.000 1.100 124 L CA 0.914 55.767 54.840 0.022 0.000 0.765 124 L CB -0.155 41.946 42.059 0.070 0.000 0.904 124 L HN 0.137 nan 8.230 nan 0.000 0.437 125 T N -0.087 114.475 114.554 0.013 0.000 3.843 125 T HA 0.149 4.499 4.350 -0.000 0.000 0.227 125 T C 0.533 175.235 174.700 0.004 0.000 1.043 125 T CA 0.618 62.725 62.100 0.012 0.000 1.012 125 T CB -0.394 68.479 68.868 0.008 0.000 1.279 125 T HN 0.473 nan 8.240 nan 0.000 0.730 126 S N -1.306 114.397 115.700 0.004 0.000 4.504 126 S HA 0.279 4.749 4.470 -0.000 0.000 0.056 126 S C 1.288 175.888 174.600 -0.001 0.000 0.859 126 S CA -0.057 58.142 58.200 -0.001 0.000 0.883 126 S CB -1.049 62.146 63.200 -0.009 0.000 0.592 126 S HN 0.786 nan 8.310 nan 0.000 0.782 127 G N 0.662 109.468 108.800 0.010 0.000 2.322 127 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.264 127 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.264 127 G C 0.907 175.811 174.900 0.006 0.000 0.992 127 G CA 0.457 45.566 45.100 0.015 0.000 0.624 127 G HN 1.817 nan 8.290 nan 0.000 0.543 128 G N -0.574 108.217 108.800 -0.016 0.000 2.539 128 G HA2 0.690 4.650 3.960 -0.000 0.000 0.258 128 G HA3 0.690 4.650 3.960 -0.000 0.000 0.258 128 G C -0.015 174.841 174.900 -0.073 0.000 1.202 128 G CA 0.382 45.455 45.100 -0.045 0.000 0.851 128 G HN 1.725 nan 8.290 nan 0.000 0.556 129 A N 0.866 123.606 122.820 -0.133 0.000 2.741 129 A HA 0.592 4.912 4.320 -0.000 0.000 0.298 129 A C -0.222 177.163 177.584 -0.332 0.000 1.153 129 A CA -0.459 51.415 52.037 -0.271 0.000 0.816 129 A CB 0.656 19.490 19.000 -0.276 0.000 1.396 129 A HN 0.670 nan 8.150 nan 0.000 0.407 130 S N 0.916 116.435 115.700 -0.302 0.000 2.429 130 S HA 0.466 4.936 4.470 -0.000 0.000 0.302 130 S C 0.034 174.444 174.600 -0.317 0.000 1.115 130 S CA -0.418 57.610 58.200 -0.286 0.000 1.095 130 S CB 1.330 64.403 63.200 -0.211 0.000 0.987 130 S HN 0.622 nan 8.310 nan 0.000 0.474 131 V N 5.068 124.781 119.914 -0.335 0.000 2.288 131 V HA 0.216 4.336 4.120 -0.000 0.000 0.266 131 V C 0.169 176.248 176.094 -0.025 0.000 1.048 131 V CA -0.585 61.598 62.300 -0.194 0.000 0.842 131 V CB 0.447 32.166 31.823 -0.174 0.000 1.064 131 V HN 0.672 nan 8.190 nan 0.000 0.472 132 V N 3.456 123.341 119.914 -0.049 0.000 2.775 132 V HA 0.303 4.423 4.120 -0.000 0.000 0.299 132 V C 0.301 176.480 176.094 0.142 0.000 1.062 132 V CA -0.259 61.996 62.300 -0.075 0.000 1.063 132 V CB 1.479 33.016 31.823 -0.475 0.000 0.994 132 V HN 0.950 nan 8.190 nan 0.000 0.483 133 c N 6.135 124.820 118.600 0.142 0.000 2.789 133 c HA 0.593 5.163 4.570 -0.000 0.000 0.367 133 c C -0.651 173.527 174.090 0.146 0.000 1.062 133 c CA -0.822 55.587 56.329 0.135 0.000 1.297 133 c CB -0.529 41.958 42.510 -0.039 0.000 1.794 133 c HN 0.634 nan 8.230 nan 0.000 0.474 134 F N 4.565 124.638 119.950 0.205 0.000 2.378 134 F HA 0.683 5.210 4.527 -0.000 0.000 0.319 134 F C 0.537 176.387 175.800 0.084 0.000 1.155 134 F CA -1.008 57.074 58.000 0.136 0.000 1.157 134 F CB 0.806 39.926 39.000 0.199 0.000 1.252 134 F HN 0.373 nan 8.300 nan 0.000 0.550 135 L N 2.580 123.985 121.223 0.302 0.000 2.529 135 L HA 0.315 4.655 4.340 -0.000 0.000 0.258 135 L C -0.962 176.122 176.870 0.356 0.000 1.032 135 L CA -0.265 54.713 54.840 0.230 0.000 0.899 135 L CB 0.945 43.061 42.059 0.094 0.000 1.174 135 L HN 0.582 nan 8.230 nan 0.000 0.458 136 N N 3.500 122.354 118.700 0.257 0.000 2.438 136 N HA 0.312 5.052 4.740 -0.000 0.000 0.282 136 N C -0.603 175.018 175.510 0.185 0.000 1.037 136 N CA -0.724 52.426 53.050 0.167 0.000 0.942 136 N CB 0.755 39.274 38.487 0.054 0.000 1.136 136 N HN 0.474 nan 8.380 nan 0.000 0.481 137 N N 1.988 120.720 118.700 0.053 0.000 2.537 137 N HA -0.194 4.546 4.740 -0.000 0.000 0.286 137 N C -1.453 174.124 175.510 0.111 0.000 1.245 137 N CA 0.996 54.039 53.050 -0.011 0.000 0.704 137 N CB -1.076 37.414 38.487 0.004 0.000 0.910 137 N HN 0.424 nan 8.380 nan 0.000 0.542 138 F N -0.516 119.527 119.950 0.155 0.000 2.650 138 F HA 0.859 5.386 4.527 -0.000 0.000 0.320 138 F C -0.840 175.191 175.800 0.386 0.000 1.091 138 F CA -1.313 56.789 58.000 0.170 0.000 0.962 138 F CB 1.373 40.463 39.000 0.150 0.000 1.363 138 F HN 0.106 nan 8.300 nan 0.000 0.482 139 Y N 1.576 122.206 120.300 0.549 0.000 2.465 139 Y HA 0.461 5.011 4.550 -0.000 0.000 0.323 139 Y C -2.997 173.267 175.900 0.607 0.000 1.191 139 Y CA -2.174 56.247 58.100 0.535 0.000 1.082 139 Y CB 2.126 40.714 38.460 0.214 0.000 1.334 139 Y HN 0.547 nan 8.280 nan 0.000 0.449 140 P HA 0.070 nan 4.420 nan 0.000 0.280 140 P C -0.304 177.024 177.300 0.047 0.000 1.278 140 P CA 0.122 62.936 63.100 -0.476 0.000 0.787 140 P CB 0.954 32.463 31.700 -0.319 0.000 1.163 141 K N -0.932 119.346 120.400 -0.205 0.000 2.288 141 K HA 0.006 4.326 4.320 -0.000 0.000 0.201 141 K C 0.080 176.708 176.600 0.046 0.000 1.048 141 K CA 0.679 56.860 56.287 -0.177 0.000 0.956 141 K CB -0.555 31.298 32.500 -1.078 0.000 0.746 141 K HN 0.294 nan 8.250 nan 0.000 0.461 142 D N 2.037 122.350 120.400 -0.144 0.000 2.412 142 D HA 0.122 4.762 4.640 -0.000 0.000 0.257 142 D C -0.342 175.831 176.300 -0.211 0.000 1.217 142 D CA 0.682 54.590 54.000 -0.153 0.000 0.897 142 D CB 0.795 41.483 40.800 -0.187 0.000 1.132 142 D HN 0.229 nan 8.370 nan 0.000 0.493 143 I N 1.999 122.537 120.570 -0.053 0.000 2.841 143 I HA 0.182 4.352 4.170 -0.000 0.000 0.298 143 I C -1.589 174.531 176.117 0.005 0.000 1.304 143 I CA -0.735 60.484 61.300 -0.135 0.000 1.019 143 I CB 2.181 39.948 38.000 -0.390 0.000 1.282 143 I HN 0.062 nan 8.210 nan 0.000 0.432 144 N N 5.425 124.103 118.700 -0.038 0.000 2.448 144 N HA 0.395 5.135 4.740 -0.000 0.000 0.279 144 N C -1.359 174.127 175.510 -0.040 0.000 1.025 144 N CA -0.209 52.844 53.050 0.005 0.000 0.898 144 N CB 2.835 41.327 38.487 0.007 0.000 1.303 144 N HN 0.322 nan 8.380 nan 0.000 0.495 145 V N 2.510 122.404 119.914 -0.034 0.000 2.612 145 V HA 0.587 4.707 4.120 -0.000 0.000 0.301 145 V C -0.499 175.574 176.094 -0.035 0.000 1.046 145 V CA -0.356 61.888 62.300 -0.092 0.000 0.946 145 V CB 1.490 33.244 31.823 -0.115 0.000 1.003 145 V HN 0.670 nan 8.190 nan 0.000 0.459 146 K N 5.403 125.740 120.400 -0.104 0.000 2.565 146 K HA 0.304 4.624 4.320 -0.000 0.000 0.251 146 K C -2.138 174.423 176.600 -0.065 0.000 0.956 146 K CA -0.617 55.672 56.287 0.004 0.000 0.809 146 K CB 1.348 33.852 32.500 0.006 0.000 1.267 146 K HN 0.632 nan 8.250 nan 0.000 0.438 147 W N 2.688 123.996 121.300 0.013 0.000 2.448 147 W HA 0.465 5.125 4.660 -0.000 0.000 0.339 147 W C -0.165 176.358 176.519 0.008 0.000 1.124 147 W CA -0.498 56.861 57.345 0.025 0.000 1.262 147 W CB 1.338 30.823 29.460 0.042 0.000 1.251 147 W HN 0.337 nan 8.180 nan 0.000 0.597 148 K N 3.200 123.748 120.400 0.247 0.000 2.656 148 K HA 0.367 4.687 4.320 -0.000 0.000 0.241 148 K C -0.940 175.686 176.600 0.043 0.000 0.967 148 K CA -0.542 55.806 56.287 0.101 0.000 0.946 148 K CB 1.178 33.694 32.500 0.027 0.000 1.164 148 K HN 0.344 nan 8.250 nan 0.000 0.459 149 I N 3.128 123.677 120.570 -0.036 0.000 2.416 149 I HA -0.028 4.142 4.170 -0.000 0.000 0.288 149 I C 0.194 176.129 176.117 -0.304 0.000 1.051 149 I CA 0.149 61.283 61.300 -0.276 0.000 1.375 149 I CB 0.638 38.412 38.000 -0.377 0.000 1.407 149 I HN 0.670 nan 8.210 nan 0.000 0.516 150 D N 5.880 126.062 120.400 -0.363 0.000 2.702 150 D HA -0.197 4.443 4.640 -0.000 0.000 0.233 150 D C 0.923 177.148 176.300 -0.126 0.000 1.164 150 D CA 1.421 55.293 54.000 -0.214 0.000 0.638 150 D CB -0.855 39.871 40.800 -0.124 0.000 1.041 150 D HN 1.124 nan 8.370 nan 0.000 0.422 151 G N -0.548 108.187 108.800 -0.109 0.000 2.298 151 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.287 151 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.287 151 G C 0.049 174.920 174.900 -0.048 0.000 1.075 151 G CA 0.778 45.840 45.100 -0.063 0.000 0.960 151 G HN 0.851 nan 8.290 nan 0.000 0.502 152 S N -1.430 114.240 115.700 -0.049 0.000 2.550 152 S HA 0.578 5.048 4.470 -0.000 0.000 0.270 152 S C 0.078 174.674 174.600 -0.006 0.000 1.145 152 S CA 0.094 58.276 58.200 -0.031 0.000 0.852 152 S CB 1.649 64.823 63.200 -0.043 0.000 1.119 152 S HN 0.778 nan 8.310 nan 0.000 0.465 153 E N 1.420 121.626 120.200 0.009 0.000 2.504 153 E HA 0.386 4.736 4.350 -0.000 0.000 0.266 153 E C -0.307 176.317 176.600 0.041 0.000 1.239 153 E CA 0.795 57.215 56.400 0.033 0.000 1.064 153 E CB 0.333 30.049 29.700 0.026 0.000 0.996 153 E HN 0.528 nan 8.360 nan 0.000 0.479 154 R N -0.001 120.539 120.500 0.068 0.000 4.599 154 R HA 0.099 4.439 4.340 -0.000 0.000 0.243 154 R C -1.411 174.935 176.300 0.078 0.000 1.010 154 R CA 0.139 56.274 56.100 0.058 0.000 1.340 154 R CB -0.447 29.890 30.300 0.062 0.000 1.223 154 R HN 0.641 nan 8.270 nan 0.000 0.609 155 Q N 1.269 121.092 119.800 0.038 0.000 2.089 155 Q HA 0.342 4.682 4.340 -0.000 0.000 0.227 155 Q C -0.668 175.334 176.000 0.003 0.000 0.774 155 Q CA -0.277 55.550 55.803 0.041 0.000 0.960 155 Q CB 0.883 29.651 28.738 0.050 0.000 1.179 155 Q HN 0.538 nan 8.270 nan 0.000 0.460 156 N N 0.406 119.097 118.700 -0.015 0.000 2.430 156 N HA 0.407 5.147 4.740 -0.000 0.000 0.265 156 N C 0.612 176.083 175.510 -0.065 0.000 1.100 156 N CA 0.872 53.906 53.050 -0.027 0.000 0.961 156 N CB 1.270 39.748 38.487 -0.015 0.000 1.075 156 N HN 0.265 nan 8.380 nan 0.000 0.478 157 G N 0.169 108.929 108.800 -0.066 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 -0.017 174.796 174.900 -0.146 0.000 0.990 157 G CA -0.136 44.905 45.100 -0.098 0.000 0.627 157 G HN 0.497 nan 8.290 nan 0.000 0.522 158 V N 2.089 121.914 119.914 -0.148 0.000 2.555 158 V HA 0.546 4.666 4.120 -0.000 0.000 0.286 158 V C 0.664 176.725 176.094 -0.055 0.000 1.044 158 V CA 0.274 62.474 62.300 -0.167 0.000 1.026 158 V CB 1.346 33.107 31.823 -0.105 0.000 0.981 158 V HN 0.336 nan 8.190 nan 0.000 0.480 159 L N 5.895 127.091 121.223 -0.045 0.000 2.409 159 L HA 0.604 4.944 4.340 -0.000 0.000 0.272 159 L C -0.611 176.268 176.870 0.015 0.000 0.980 159 L CA -0.619 54.222 54.840 0.002 0.000 0.826 159 L CB 2.143 44.195 42.059 -0.012 0.000 1.268 159 L HN 0.580 nan 8.230 nan 0.000 0.407 160 N N 1.406 120.117 118.700 0.018 0.000 2.335 160 N HA 0.566 5.305 4.740 -0.000 0.000 0.304 160 N C -1.057 174.425 175.510 -0.046 0.000 1.135 160 N CA -0.529 52.456 53.050 -0.108 0.000 0.817 160 N CB 2.401 40.705 38.487 -0.305 0.000 1.294 160 N HN 0.428 nan 8.380 nan 0.000 0.497 161 S N 0.525 116.137 115.700 -0.147 0.000 2.649 161 S HA 0.399 4.869 4.470 -0.000 0.000 0.274 161 S C -1.584 173.058 174.600 0.069 0.000 1.176 161 S CA -0.781 57.480 58.200 0.102 0.000 0.988 161 S CB 0.457 63.717 63.200 0.100 0.000 1.071 161 S HN 0.429 nan 8.310 nan 0.000 0.478 162 W N 3.244 124.596 121.300 0.086 0.000 2.375 162 W HA 0.382 5.042 4.660 -0.000 0.000 0.336 162 W C 0.874 177.435 176.519 0.071 0.000 1.160 162 W CA -0.749 56.656 57.345 0.099 0.000 1.266 162 W CB 1.639 31.140 29.460 0.069 0.000 1.195 162 W HN 0.736 nan 8.180 nan 0.000 0.599 163 T N -1.454 113.281 114.554 0.300 0.000 2.862 163 T HA 0.153 4.503 4.350 -0.000 0.000 0.276 163 T C -0.495 174.339 174.700 0.223 0.000 0.974 163 T CA -0.686 61.525 62.100 0.184 0.000 0.966 163 T CB 1.821 70.746 68.868 0.096 0.000 1.072 163 T HN 0.169 nan 8.240 nan 0.000 0.538 164 D N 0.081 120.572 120.400 0.152 0.000 2.225 164 D HA 0.126 4.765 4.640 -0.000 0.000 0.249 164 D C 0.042 176.436 176.300 0.156 0.000 1.052 164 D CA -0.410 53.691 54.000 0.169 0.000 0.909 164 D CB 1.104 41.955 40.800 0.086 0.000 1.186 164 D HN 0.639 nan 8.370 nan 0.000 0.431 165 Q N 2.040 121.975 119.800 0.225 0.000 2.658 165 Q HA -0.151 4.189 4.340 -0.000 0.000 0.367 165 Q C -0.209 175.719 176.000 -0.121 0.000 1.107 165 Q CA 0.513 56.227 55.803 -0.148 0.000 1.128 165 Q CB 0.437 29.091 28.738 -0.140 0.000 1.099 165 Q HN 0.445 nan 8.270 nan 0.000 0.418 166 D N 1.776 122.064 120.400 -0.187 0.000 2.424 166 D HA -0.044 4.596 4.640 -0.000 0.000 0.244 166 D C 0.773 177.012 176.300 -0.101 0.000 1.134 166 D CA 0.619 54.548 54.000 -0.119 0.000 0.881 166 D CB 1.035 41.758 40.800 -0.127 0.000 1.191 166 D HN 0.680 nan 8.370 nan 0.000 0.445 167 S N 3.754 119.413 115.700 -0.068 0.000 2.399 167 S HA -0.173 4.297 4.470 -0.000 0.000 0.231 167 S C 1.421 175.990 174.600 -0.052 0.000 1.022 167 S CA 0.875 59.043 58.200 -0.053 0.000 0.983 167 S CB 0.113 63.288 63.200 -0.041 0.000 0.803 167 S HN 0.530 nan 8.310 nan 0.000 0.480 168 K N 1.702 122.068 120.400 -0.057 0.000 2.107 168 K HA 0.062 4.382 4.320 -0.000 0.000 0.211 168 K C 1.704 178.263 176.600 -0.068 0.000 1.024 168 K CA 1.150 57.406 56.287 -0.052 0.000 0.953 168 K CB -0.438 32.036 32.500 -0.044 0.000 0.831 168 K HN 0.535 nan 8.250 nan 0.000 0.454 169 D N 0.258 120.610 120.400 -0.080 0.000 2.363 169 D HA -0.002 4.638 4.640 -0.000 0.000 0.226 169 D C -0.287 175.935 176.300 -0.131 0.000 1.020 169 D CA 0.105 54.050 54.000 -0.092 0.000 0.892 169 D CB 0.139 40.892 40.800 -0.079 0.000 0.900 169 D HN -0.053 nan 8.370 nan 0.000 0.531 170 S N -0.615 114.996 115.700 -0.149 0.000 3.549 170 S HA -0.208 4.262 4.470 -0.000 0.000 0.366 170 S C 0.431 174.875 174.600 -0.259 0.000 1.012 170 S CA 0.999 59.079 58.200 -0.201 0.000 1.141 170 S CB -2.459 60.638 63.200 -0.172 0.000 0.910 170 S HN 0.837 nan 8.310 nan 0.000 0.471 171 T N -1.742 112.644 114.554 -0.280 0.000 2.949 171 T HA 0.773 5.123 4.350 -0.000 0.000 0.287 171 T C -0.414 173.971 174.700 -0.526 0.000 1.034 171 T CA -0.768 61.164 62.100 -0.281 0.000 1.018 171 T CB 1.273 70.055 68.868 -0.145 0.000 1.135 171 T HN 0.176 nan 8.240 nan 0.000 0.532 172 Y N -0.358 119.723 120.300 -0.366 0.000 2.528 172 Y HA 0.651 5.201 4.550 -0.000 0.000 0.335 172 Y C 0.408 175.760 175.900 -0.914 0.000 1.093 172 Y CA -0.864 56.896 58.100 -0.567 0.000 1.134 172 Y CB 2.581 40.691 38.460 -0.583 0.000 1.253 172 Y HN 0.755 nan 8.280 nan 0.000 0.478 173 S N 3.521 119.071 115.700 -0.250 0.000 2.575 173 S HA 0.581 5.051 4.470 -0.000 0.000 0.278 173 S C -1.371 173.327 174.600 0.163 0.000 1.139 173 S CA -0.828 57.352 58.200 -0.033 0.000 0.954 173 S CB 1.718 64.890 63.200 -0.047 0.000 1.054 173 S HN 0.595 nan 8.310 nan 0.000 0.483 174 M N 3.348 123.118 119.600 0.284 0.000 2.386 174 M HA 0.537 5.017 4.480 -0.000 0.000 0.293 174 M C -1.257 175.031 176.300 -0.020 0.000 1.120 174 M CA -0.409 54.875 55.300 -0.027 0.000 0.909 174 M CB 2.028 34.298 32.600 -0.551 0.000 1.661 174 M HN 0.735 nan 8.290 nan 0.000 0.452 175 S N 2.823 118.506 115.700 -0.027 0.000 2.509 175 S HA 0.708 5.178 4.470 -0.000 0.000 0.297 175 S C -0.656 173.955 174.600 0.019 0.000 1.118 175 S CA -0.585 57.702 58.200 0.145 0.000 1.074 175 S CB 1.739 65.125 63.200 0.311 0.000 1.038 175 S HN 0.719 nan 8.310 nan 0.000 0.498 176 S N 1.806 117.575 115.700 0.116 0.000 2.519 176 S HA 0.662 5.132 4.470 -0.000 0.000 0.309 176 S C -1.027 173.765 174.600 0.320 0.000 1.100 176 S CA -0.494 57.824 58.200 0.197 0.000 1.059 176 S CB 0.826 64.207 63.200 0.302 0.000 1.008 176 S HN 0.828 nan 8.310 nan 0.000 0.478 177 T N 5.520 120.149 114.554 0.126 0.000 2.864 177 T HA 0.377 4.726 4.350 -0.000 0.000 0.299 177 T C -0.885 173.646 174.700 -0.283 0.000 1.011 177 T CA -0.477 61.599 62.100 -0.040 0.000 0.975 177 T CB 0.967 69.793 68.868 -0.071 0.000 0.962 177 T HN 0.533 nan 8.240 nan 0.000 0.448 178 L N 4.119 124.949 121.223 -0.655 0.000 2.265 178 L HA 0.575 4.915 4.340 -0.000 0.000 0.288 178 L C -0.181 176.411 176.870 -0.462 0.000 1.058 178 L CA 0.312 54.690 54.840 -0.770 0.000 0.809 178 L CB 0.529 41.769 42.059 -1.366 0.000 1.179 178 L HN 0.575 nan 8.230 nan 0.000 0.429 179 T N 6.548 120.920 114.554 -0.304 0.000 2.824 179 T HA 0.742 5.091 4.350 -0.000 0.000 0.280 179 T C -0.257 174.348 174.700 -0.158 0.000 0.995 179 T CA -0.386 61.584 62.100 -0.216 0.000 1.009 179 T CB 1.118 69.895 68.868 -0.153 0.000 0.955 179 T HN 0.524 nan 8.240 nan 0.000 0.452 180 L N 1.358 122.503 121.223 -0.130 0.000 2.502 180 L HA 0.607 4.947 4.340 -0.000 0.000 0.253 180 L C 0.193 177.055 176.870 -0.014 0.000 1.070 180 L CA -1.402 53.412 54.840 -0.044 0.000 0.871 180 L CB 2.279 44.349 42.059 0.020 0.000 1.487 180 L HN 0.642 nan 8.230 nan 0.000 0.408 181 T N -2.990 111.588 114.554 0.039 0.000 2.889 181 T HA 0.166 4.516 4.350 -0.000 0.000 0.291 181 T C 0.751 175.510 174.700 0.099 0.000 0.995 181 T CA -0.711 61.417 62.100 0.046 0.000 1.092 181 T CB 1.796 70.691 68.868 0.044 0.000 0.954 181 T HN 0.691 nan 8.240 nan 0.000 0.506 182 K N 1.303 121.756 120.400 0.088 0.000 2.189 182 K HA -0.257 4.063 4.320 -0.000 0.000 0.207 182 K C 1.077 177.777 176.600 0.165 0.000 1.046 182 K CA 2.100 58.476 56.287 0.148 0.000 0.928 182 K CB -0.128 32.430 32.500 0.097 0.000 0.720 182 K HN 0.662 nan 8.250 nan 0.000 0.458 183 D N -0.007 120.455 120.400 0.103 0.000 2.110 183 D HA -0.147 4.493 4.640 -0.000 0.000 0.202 183 D C 1.857 178.209 176.300 0.086 0.000 0.975 183 D CA 0.990 55.032 54.000 0.069 0.000 0.839 183 D CB -0.242 40.581 40.800 0.038 0.000 0.996 183 D HN 0.301 nan 8.370 nan 0.000 0.464 184 E N 0.704 120.974 120.200 0.117 0.000 2.086 184 E HA -0.259 4.091 4.350 -0.000 0.000 0.200 184 E C 2.104 178.881 176.600 0.295 0.000 1.012 184 E CA 1.193 57.692 56.400 0.164 0.000 0.812 184 E CB -0.603 29.188 29.700 0.153 0.000 0.743 184 E HN 0.359 nan 8.360 nan 0.000 0.453 185 Y N 1.295 121.697 120.300 0.170 0.000 2.070 185 Y HA -0.106 4.444 4.550 0.000 0.000 0.279 185 Y C 1.991 178.045 175.900 0.257 0.000 1.134 185 Y CA 2.375 60.626 58.100 0.253 0.000 1.113 185 Y CB -0.770 37.746 38.460 0.093 0.000 0.981 185 Y HN 0.122 nan 8.280 nan 0.000 0.487 186 E N 0.190 120.321 120.200 -0.115 0.000 2.284 186 E HA -0.250 4.100 4.350 -0.000 0.000 0.200 186 E C 1.437 177.932 176.600 -0.176 0.000 1.008 186 E CA 1.288 57.543 56.400 -0.242 0.000 0.829 186 E CB -0.267 29.378 29.700 -0.091 0.000 0.744 186 E HN 0.577 nan 8.360 nan 0.000 0.491 187 R N 0.330 120.738 120.500 -0.153 0.000 2.752 187 R HA 0.111 4.451 4.340 -0.000 0.000 0.279 187 R C -0.162 175.790 176.300 -0.581 0.000 1.212 187 R CA 0.116 56.035 56.100 -0.303 0.000 1.169 187 R CB 0.037 30.151 30.300 -0.310 0.000 1.286 187 R HN 0.069 nan 8.270 nan 0.000 0.564 188 H N -0.943 118.064 119.070 -0.106 0.000 2.960 188 H HA 0.247 4.803 4.556 -0.000 0.000 0.323 188 H C -0.672 174.521 175.328 -0.225 0.000 1.326 188 H CA -0.884 55.056 56.048 -0.180 0.000 1.124 188 H CB 1.890 31.508 29.762 -0.241 0.000 1.853 188 H HN 0.089 nan 8.280 nan 0.000 0.536 189 N N -0.707 117.895 118.700 -0.163 0.000 2.979 189 N HA -0.046 4.694 4.740 -0.000 0.000 0.247 189 N C -0.009 175.316 175.510 -0.309 0.000 1.012 189 N CA 0.122 53.068 53.050 -0.174 0.000 1.061 189 N CB 0.738 39.158 38.487 -0.112 0.000 1.677 189 N HN 0.306 nan 8.380 nan 0.000 0.558 190 S N 0.080 115.577 115.700 -0.338 0.000 2.510 190 S HA 0.149 4.618 4.470 -0.000 0.000 0.279 190 S C -1.327 172.958 174.600 -0.524 0.000 1.284 190 S CA -0.130 57.871 58.200 -0.333 0.000 1.059 190 S CB -0.178 62.902 63.200 -0.200 0.000 0.901 190 S HN 0.286 nan 8.310 nan 0.000 0.491 191 Y N 3.341 123.483 120.300 -0.264 0.000 2.594 191 Y HA 0.266 4.816 4.550 -0.000 0.000 0.338 191 Y C 0.791 176.693 175.900 0.004 0.000 1.019 191 Y CA -0.784 57.252 58.100 -0.106 0.000 1.306 191 Y CB 1.352 39.702 38.460 -0.183 0.000 1.094 191 Y HN 0.781 nan 8.280 nan 0.000 0.534 192 T N -1.110 113.524 114.554 0.135 0.000 2.928 192 T HA 0.481 4.831 4.350 -0.000 0.000 0.284 192 T C -0.540 174.122 174.700 -0.063 0.000 1.008 192 T CA -0.656 61.471 62.100 0.044 0.000 1.057 192 T CB 1.635 70.496 68.868 -0.012 0.000 1.018 192 T HN 0.613 nan 8.240 nan 0.000 0.493 193 c N 3.276 121.738 118.600 -0.229 0.000 2.344 193 c HA 0.537 5.107 4.570 -0.000 0.000 0.326 193 c C -0.369 173.514 174.090 -0.346 0.000 1.201 193 c CA -0.456 55.535 56.329 -0.564 0.000 1.410 193 c CB -0.528 41.572 42.510 -0.682 0.000 2.070 193 c HN 1.025 nan 8.230 nan 0.000 0.445 194 E N 3.427 123.439 120.200 -0.315 0.000 2.151 194 E HA 0.617 4.967 4.350 -0.000 0.000 0.275 194 E C -0.475 176.017 176.600 -0.180 0.000 0.936 194 E CA -0.185 56.104 56.400 -0.186 0.000 0.777 194 E CB 1.846 31.477 29.700 -0.115 0.000 1.108 194 E HN 0.819 nan 8.360 nan 0.000 0.401 195 A N 2.854 125.592 122.820 -0.137 0.000 2.318 195 A HA 0.507 4.827 4.320 -0.000 0.000 0.317 195 A C -0.489 177.051 177.584 -0.074 0.000 1.159 195 A CA -0.604 51.360 52.037 -0.122 0.000 0.799 195 A CB 1.289 20.208 19.000 -0.135 0.000 1.194 195 A HN 0.475 nan 8.150 nan 0.000 0.479 196 T N 3.374 117.893 114.554 -0.059 0.000 2.809 196 T HA 0.492 4.842 4.350 -0.000 0.000 0.296 196 T C -0.697 174.005 174.700 0.003 0.000 1.015 196 T CA -0.132 61.956 62.100 -0.020 0.000 0.954 196 T CB 0.186 69.042 68.868 -0.020 0.000 0.950 196 T HN 0.714 nan 8.240 nan 0.000 0.450 197 H N 2.030 121.056 119.070 -0.074 0.000 2.865 197 H HA 0.407 4.963 4.556 -0.000 0.000 0.372 197 H C 0.921 176.244 175.328 -0.008 0.000 1.173 197 H CA -0.921 55.090 56.048 -0.062 0.000 1.147 197 H CB 2.018 31.721 29.762 -0.099 0.000 1.805 197 H HN 0.536 nan 8.280 nan 0.000 0.553 198 K N 0.874 121.433 120.400 0.265 0.000 2.089 198 K HA -0.175 4.145 4.320 -0.000 0.000 0.210 198 K C 1.255 178.027 176.600 0.286 0.000 1.048 198 K CA 2.388 58.823 56.287 0.246 0.000 0.926 198 K CB -0.349 32.253 32.500 0.169 0.000 0.714 198 K HN 0.721 nan 8.250 nan 0.000 0.448 199 T N -1.625 113.164 114.554 0.393 0.000 3.026 199 T HA -0.089 4.261 4.350 -0.000 0.000 0.271 199 T C 0.796 175.538 174.700 0.071 0.000 1.149 199 T CA 0.875 63.046 62.100 0.119 0.000 1.088 199 T CB -0.212 68.608 68.868 -0.081 0.000 0.857 199 T HN 0.181 nan 8.240 nan 0.000 0.551 200 S N -1.977 113.776 115.700 0.087 0.000 2.552 200 S HA 0.471 4.941 4.470 -0.000 0.000 0.272 200 S C 0.570 175.197 174.600 0.045 0.000 1.150 200 S CA -0.067 58.162 58.200 0.049 0.000 0.849 200 S CB 1.507 64.723 63.200 0.026 0.000 1.113 200 S HN 0.131 nan 8.310 nan 0.000 0.458 201 T N 1.391 115.963 114.554 0.029 0.000 2.939 201 T HA 0.173 4.523 4.350 -0.000 0.000 0.254 201 T C 0.763 175.471 174.700 0.013 0.000 1.041 201 T CA 1.329 63.442 62.100 0.022 0.000 1.142 201 T CB -0.505 68.373 68.868 0.017 0.000 0.874 201 T HN 0.882 nan 8.240 nan 0.000 0.452 202 S N 3.884 119.589 115.700 0.009 0.000 2.439 202 S HA 0.488 4.958 4.470 -0.000 0.000 0.282 202 S C -2.471 172.128 174.600 -0.002 0.000 1.170 202 S CA -1.410 56.790 58.200 0.001 0.000 1.054 202 S CB 0.876 64.076 63.200 -0.001 0.000 0.956 202 S HN 0.343 nan 8.310 nan 0.000 0.490 203 P HA 0.115 nan 4.420 nan 0.000 0.269 203 P C -0.559 176.724 177.300 -0.028 0.000 1.211 203 P CA -0.251 62.838 63.100 -0.019 0.000 0.781 203 P CB 0.463 32.146 31.700 -0.028 0.000 0.877 204 I N 1.590 122.136 120.570 -0.039 0.000 2.291 204 I HA 0.121 4.291 4.170 -0.000 0.000 0.290 204 I C 0.770 176.849 176.117 -0.063 0.000 1.050 204 I CA -0.916 60.358 61.300 -0.044 0.000 1.245 204 I CB 1.121 39.096 38.000 -0.043 0.000 1.405 204 I HN 0.125 nan 8.210 nan 0.000 0.478 205 V N 4.220 124.101 119.914 -0.054 0.000 2.743 205 V HA 0.598 4.718 4.120 -0.000 0.000 0.301 205 V C -0.131 175.929 176.094 -0.056 0.000 1.057 205 V CA -0.495 61.766 62.300 -0.065 0.000 1.006 205 V CB 1.558 33.353 31.823 -0.047 0.000 1.024 205 V HN 0.665 nan 8.190 nan 0.000 0.473 206 K N 3.123 123.485 120.400 -0.064 0.000 2.762 206 K HA 0.375 4.695 4.320 -0.000 0.000 0.272 206 K C -0.901 175.704 176.600 0.009 0.000 1.093 206 K CA -0.011 56.255 56.287 -0.035 0.000 1.048 206 K CB 1.866 34.333 32.500 -0.055 0.000 1.304 206 K HN 1.129 nan 8.250 nan 0.000 0.511 207 S N 1.410 117.144 115.700 0.058 0.000 2.715 207 S HA 0.883 5.353 4.470 -0.000 0.000 0.307 207 S C -0.471 174.271 174.600 0.237 0.000 1.119 207 S CA -0.807 57.477 58.200 0.140 0.000 0.937 207 S CB 1.561 64.788 63.200 0.044 0.000 1.150 207 S HN 0.421 nan 8.310 nan 0.000 0.521 208 F N -1.171 118.840 119.950 0.102 0.000 2.631 208 F HA 0.718 5.245 4.527 -0.000 0.000 0.308 208 F C -1.530 174.365 175.800 0.158 0.000 1.097 208 F CA -1.014 57.047 58.000 0.101 0.000 0.952 208 F CB 1.298 40.355 39.000 0.095 0.000 1.307 208 F HN 0.482 nan 8.300 nan 0.000 0.450 209 N N 2.377 121.089 118.700 0.020 0.000 2.342 209 N HA 0.363 5.103 4.740 -0.000 0.000 0.293 209 N C 0.273 175.849 175.510 0.110 0.000 1.026 209 N CA -0.749 52.260 53.050 -0.070 0.000 0.857 209 N CB 2.477 40.946 38.487 -0.030 0.000 1.256 209 N HN 0.744 nan 8.380 nan 0.000 0.484 210 R N 0.848 121.403 120.500 0.091 0.000 2.105 210 R HA -0.055 4.285 4.340 -0.000 0.000 0.239 210 R C 1.103 177.463 176.300 0.100 0.000 1.135 210 R CA 1.317 57.518 56.100 0.169 0.000 0.967 210 R CB -0.110 30.229 30.300 0.065 0.000 0.861 210 R HN 0.640 nan 8.270 nan 0.000 0.442 211 A N 0.000 122.847 122.820 0.045 0.000 2.254 211 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 211 A CA 0.000 52.054 52.037 0.029 0.000 0.836 211 A CB 0.000 19.001 19.000 0.002 0.000 0.831 211 A HN 0.000 nan 8.150 nan 0.000 0.486