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 3ejz_1_F DATA FIRST_RESID 1 DATA SEQUENCE DIVLTQSPAI MSAAPGDKVT MTcSASSSVS YIHWYQQKSG TSPKRWIYDT DATA SEQUENCE SKLTSGVPVR FSGSGSGTSY SLTINTMEAE DAATYYcQQW SSHPQTFGGG DATA SEQUENCE TKLEILRADA APTVSIFPPS SEQLTSGGAS VVcFLNNFYP KDINVKWKID DATA SEQUENCE GSERQNGVLN SWTDQDSKDS TYSMSSTLTL TKDEYERHNS YTcEATHKTS DATA SEQUENCE TSPIVKSFNR A VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.272 176.300 -0.047 0.000 2.045 1 D CA 0.000 53.968 54.000 -0.054 0.000 0.868 1 D CB 0.000 40.752 40.800 -0.080 0.000 0.688 2 I N 1.061 121.599 120.570 -0.052 0.000 2.752 2 I HA 0.075 4.245 4.170 -0.000 0.000 0.289 2 I C 0.519 176.608 176.117 -0.047 0.000 1.197 2 I CA -0.256 61.019 61.300 -0.041 0.000 1.432 2 I CB 0.318 38.290 38.000 -0.046 0.000 1.359 2 I HN 0.313 nan 8.210 nan 0.000 0.571 3 V N 7.930 127.829 119.914 -0.025 0.000 2.383 3 V HA 0.316 4.435 4.120 -0.000 0.000 0.275 3 V C 0.326 176.414 176.094 -0.009 0.000 1.036 3 V CA -0.620 61.670 62.300 -0.016 0.000 0.889 3 V CB 1.400 33.221 31.823 -0.003 0.000 0.985 3 V HN 0.410 nan 8.190 nan 0.000 0.459 4 L N 4.851 126.068 121.223 -0.011 0.000 2.289 4 L HA 0.587 4.927 4.340 -0.000 0.000 0.285 4 L C 0.197 177.085 176.870 0.031 0.000 1.049 4 L CA -0.090 54.748 54.840 -0.003 0.000 0.804 4 L CB 1.546 43.581 42.059 -0.040 0.000 1.195 4 L HN 0.508 nan 8.230 nan 0.000 0.428 5 T N 2.512 117.091 114.554 0.043 0.000 2.809 5 T HA 0.343 4.693 4.350 -0.000 0.000 0.284 5 T C -0.524 174.222 174.700 0.078 0.000 0.992 5 T CA -0.636 61.498 62.100 0.057 0.000 0.957 5 T CB 1.405 70.302 68.868 0.048 0.000 0.942 5 T HN 0.480 nan 8.240 nan 0.000 0.439 6 Q N 1.713 121.568 119.800 0.093 0.000 2.257 6 Q HA 0.423 4.762 4.340 -0.000 0.000 0.255 6 Q C 1.037 177.099 176.000 0.104 0.000 0.920 6 Q CA -0.544 55.334 55.803 0.126 0.000 0.927 6 Q CB 1.863 30.697 28.738 0.159 0.000 1.229 6 Q HN 0.653 nan 8.270 nan 0.000 0.433 7 S N 3.010 118.777 115.700 0.111 0.000 2.472 7 S HA -0.031 4.439 4.470 -0.000 0.000 0.213 7 S C -1.532 173.105 174.600 0.061 0.000 1.064 7 S CA 0.634 58.881 58.200 0.078 0.000 1.144 7 S CB -0.633 62.612 63.200 0.075 0.000 1.085 7 S HN 0.528 nan 8.310 nan 0.000 0.405 8 P HA 0.336 nan 4.420 nan 0.000 0.276 8 P C -0.160 177.167 177.300 0.045 0.000 1.253 8 P CA 0.113 63.237 63.100 0.041 0.000 0.766 8 P CB 0.998 32.716 31.700 0.031 0.000 0.845 9 A N 4.867 127.708 122.820 0.036 0.000 1.902 9 A HA -0.044 4.275 4.320 -0.000 0.000 0.217 9 A C 0.924 178.522 177.584 0.024 0.000 1.181 9 A CA 1.340 53.395 52.037 0.030 0.000 0.623 9 A CB -0.529 18.485 19.000 0.023 0.000 0.818 9 A HN 0.566 nan 8.150 nan 0.000 0.443 10 I N -0.894 119.690 120.570 0.023 0.000 2.722 10 I HA 0.507 4.677 4.170 -0.000 0.000 0.295 10 I C -0.637 175.496 176.117 0.027 0.000 1.161 10 I CA -0.560 60.755 61.300 0.025 0.000 1.032 10 I CB 2.101 40.111 38.000 0.017 0.000 1.244 10 I HN 0.513 nan 8.210 nan 0.000 0.421 11 M N 2.563 122.184 119.600 0.034 0.000 2.578 11 M HA 0.685 5.165 4.480 -0.000 0.000 0.276 11 M C -1.718 174.606 176.300 0.040 0.000 1.245 11 M CA -0.444 54.873 55.300 0.030 0.000 0.871 11 M CB 2.495 35.106 32.600 0.018 0.000 1.722 11 M HN 0.326 nan 8.290 nan 0.000 0.473 12 S N 0.748 116.470 115.700 0.037 0.000 2.638 12 S HA 1.047 5.517 4.470 -0.000 0.000 0.302 12 S C -1.155 173.465 174.600 0.034 0.000 1.096 12 S CA -0.409 57.822 58.200 0.053 0.000 0.953 12 S CB 2.054 65.295 63.200 0.069 0.000 1.107 12 S HN 1.151 nan 8.310 nan 0.000 0.503 13 A N 0.647 123.490 122.820 0.038 0.000 2.585 13 A HA 0.692 5.012 4.320 -0.000 0.000 0.299 13 A C -0.974 176.616 177.584 0.011 0.000 1.047 13 A CA -0.448 51.597 52.037 0.014 0.000 0.723 13 A CB 0.195 19.190 19.000 -0.008 0.000 1.275 13 A HN 1.217 nan 8.150 nan 0.000 0.408 14 A N 2.748 125.568 122.820 0.000 0.000 2.401 14 A HA 0.714 5.034 4.320 -0.000 0.000 0.259 14 A C -2.484 175.086 177.584 -0.024 0.000 1.103 14 A CA -1.367 50.662 52.037 -0.013 0.000 0.789 14 A CB -0.476 18.518 19.000 -0.011 0.000 1.035 14 A HN 0.483 nan 8.150 nan 0.000 0.491 15 P HA 0.214 nan 4.420 nan 0.000 0.261 15 P C 1.110 178.390 177.300 -0.033 0.000 1.183 15 P CA 2.009 65.090 63.100 -0.032 0.000 0.761 15 P CB 0.660 32.342 31.700 -0.031 0.000 0.785 16 G N 2.418 111.194 108.800 -0.039 0.000 2.391 16 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.204 16 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.204 16 G C 0.088 174.962 174.900 -0.044 0.000 1.012 16 G CA -0.391 44.686 45.100 -0.038 0.000 0.651 16 G HN 0.480 nan 8.290 nan 0.000 0.494 17 D N 1.066 121.440 120.400 -0.043 0.000 2.370 17 D HA 0.372 5.012 4.640 -0.000 0.000 0.235 17 D C 0.577 176.837 176.300 -0.067 0.000 1.228 17 D CA 0.484 54.456 54.000 -0.047 0.000 0.884 17 D CB 0.608 41.383 40.800 -0.041 0.000 1.201 17 D HN 0.475 nan 8.370 nan 0.000 0.456 18 K N 0.596 120.956 120.400 -0.067 0.000 2.211 18 K HA 0.434 4.753 4.320 -0.000 0.000 0.275 18 K C -1.226 175.319 176.600 -0.091 0.000 1.024 18 K CA -0.609 55.626 56.287 -0.087 0.000 0.887 18 K CB 0.795 33.251 32.500 -0.072 0.000 1.084 18 K HN 0.085 nan 8.250 nan 0.000 0.463 19 V N 2.739 122.577 119.914 -0.126 0.000 2.815 19 V HA 0.515 4.635 4.120 -0.000 0.000 0.314 19 V C -0.582 175.422 176.094 -0.149 0.000 1.064 19 V CA -0.630 61.595 62.300 -0.126 0.000 0.952 19 V CB 2.180 33.915 31.823 -0.147 0.000 1.020 19 V HN 0.886 nan 8.190 nan 0.000 0.439 20 T N 5.193 119.671 114.554 -0.126 0.000 3.483 20 T HA 0.459 4.809 4.350 -0.000 0.000 0.329 20 T C -0.586 174.058 174.700 -0.094 0.000 1.014 20 T CA -0.530 61.495 62.100 -0.125 0.000 1.056 20 T CB 1.011 69.831 68.868 -0.080 0.000 1.090 20 T HN 0.705 nan 8.240 nan 0.000 0.460 21 M N 1.036 120.563 119.600 -0.122 0.000 2.762 21 M HA 0.848 5.328 4.480 -0.000 0.000 0.306 21 M C -0.776 175.569 176.300 0.077 0.000 1.223 21 M CA -0.701 54.581 55.300 -0.030 0.000 0.896 21 M CB 1.958 34.529 32.600 -0.048 0.000 1.684 21 M HN 0.307 nan 8.290 nan 0.000 0.491 22 T N 0.731 115.395 114.554 0.184 0.000 2.886 22 T HA 0.448 4.798 4.350 -0.000 0.000 0.292 22 T C -1.682 173.210 174.700 0.319 0.000 1.012 22 T CA -0.481 61.765 62.100 0.243 0.000 0.982 22 T CB 1.574 70.526 68.868 0.140 0.000 1.018 22 T HN 0.807 nan 8.240 nan 0.000 0.451 23 c N 3.480 122.295 118.600 0.358 0.000 2.301 23 c HA 0.768 5.338 4.570 -0.000 0.000 0.323 23 c C -0.011 174.192 174.090 0.189 0.000 1.265 23 c CA -0.265 56.194 56.329 0.218 0.000 1.503 23 c CB -0.683 41.860 42.510 0.055 0.000 2.195 23 c HN 0.868 nan 8.230 nan 0.000 0.477 24 S N 3.390 119.165 115.700 0.125 0.000 2.472 24 S HA 0.856 5.325 4.470 -0.000 0.000 0.303 24 S C -0.284 174.360 174.600 0.073 0.000 1.099 24 S CA -0.402 57.862 58.200 0.106 0.000 1.077 24 S CB 1.614 64.861 63.200 0.078 0.000 1.031 24 S HN 1.062 nan 8.310 nan 0.000 0.487 25 A N 1.533 124.399 122.820 0.077 0.000 2.355 25 A HA 0.649 4.969 4.320 -0.000 0.000 0.324 25 A C 1.098 178.704 177.584 0.036 0.000 1.117 25 A CA -0.491 51.573 52.037 0.044 0.000 0.785 25 A CB 0.892 19.919 19.000 0.045 0.000 1.254 25 A HN 0.861 nan 8.150 nan 0.000 0.453 26 S N 1.227 116.939 115.700 0.020 0.000 2.383 26 S HA -0.027 4.443 4.470 -0.000 0.000 0.227 26 S C 1.028 175.639 174.600 0.019 0.000 1.026 26 S CA 1.586 59.796 58.200 0.017 0.000 0.981 26 S CB -0.328 62.878 63.200 0.009 0.000 0.818 26 S HN 0.713 nan 8.310 nan 0.000 0.472 27 S N 0.266 115.977 115.700 0.020 0.000 2.788 27 S HA 0.622 5.092 4.470 -0.000 0.000 0.291 27 S C -0.351 174.271 174.600 0.035 0.000 1.061 27 S CA -0.794 57.419 58.200 0.023 0.000 0.923 27 S CB 1.031 64.242 63.200 0.019 0.000 1.339 27 S HN 0.286 nan 8.310 nan 0.000 0.591 28 S N 1.085 116.808 115.700 0.038 0.000 2.525 28 S HA 0.654 5.124 4.470 -0.000 0.000 0.278 28 S C -0.374 174.263 174.600 0.060 0.000 1.234 28 S CA -0.644 57.589 58.200 0.055 0.000 1.058 28 S CB 0.716 63.944 63.200 0.047 0.000 0.983 28 S HN 0.580 nan 8.310 nan 0.000 0.495 29 V N 1.055 121.023 119.914 0.091 0.000 3.074 29 V HA 1.021 5.141 4.120 -0.000 0.000 0.314 29 V C -0.547 175.599 176.094 0.087 0.000 1.117 29 V CA -0.984 61.343 62.300 0.046 0.000 1.014 29 V CB 1.854 33.645 31.823 -0.053 0.000 1.057 29 V HN 0.860 nan 8.190 nan 0.000 0.438 30 S N -0.029 115.680 115.700 0.015 0.000 2.541 30 S HA 0.729 5.199 4.470 -0.000 0.000 0.271 30 S C -1.062 173.526 174.600 -0.020 0.000 1.133 30 S CA -0.699 57.498 58.200 -0.005 0.000 0.876 30 S CB 0.909 64.126 63.200 0.029 0.000 1.105 30 S HN 1.571 nan 8.310 nan 0.000 0.470 31 Y N 0.685 120.977 120.300 -0.014 0.000 2.987 31 Y HA -0.201 4.349 4.550 -0.000 0.000 0.177 31 Y C 0.477 176.166 175.900 -0.352 0.000 1.560 31 Y CA 0.538 58.598 58.100 -0.067 0.000 0.893 31 Y CB -1.572 36.908 38.460 0.033 0.000 1.372 31 Y HN 0.847 nan 8.280 nan 0.000 0.397 32 I N -0.832 119.477 120.570 -0.435 0.000 2.797 32 I HA 0.639 4.809 4.170 -0.000 0.000 0.310 32 I C 0.436 176.251 176.117 -0.503 0.000 0.990 32 I CA -0.763 60.137 61.300 -0.666 0.000 1.228 32 I CB 1.328 38.849 38.000 -0.798 0.000 1.406 32 I HN 0.190 nan 8.210 nan 0.000 0.534 33 H N 1.761 120.736 119.070 -0.158 0.000 2.737 33 H HA 0.515 5.071 4.556 0.000 0.000 0.358 33 H C -1.748 173.449 175.328 -0.217 0.000 1.187 33 H CA -0.655 55.364 56.048 -0.047 0.000 1.221 33 H CB 1.394 31.169 29.762 0.021 0.000 1.799 33 H HN 0.699 nan 8.280 nan 0.000 0.568 34 W N 0.396 121.766 121.300 0.116 0.000 2.998 34 W HA 0.400 5.059 4.660 -0.001 0.000 0.335 34 W C -1.360 175.152 176.519 -0.012 0.000 1.110 34 W CA -0.604 56.865 57.345 0.206 0.000 1.230 34 W CB 1.169 30.814 29.460 0.308 0.000 1.405 34 W HN 0.329 nan 8.180 nan 0.000 0.493 35 Y N 1.599 122.255 120.300 0.594 0.000 2.332 35 Y HA 0.264 4.814 4.550 -0.000 0.000 0.326 35 Y C 0.373 176.411 175.900 0.230 0.000 0.978 35 Y CA -1.554 56.787 58.100 0.401 0.000 1.205 35 Y CB 1.231 39.880 38.460 0.314 0.000 1.131 35 Y HN 0.395 nan 8.280 nan 0.000 0.462 36 Q N 3.405 123.225 119.800 0.032 0.000 2.361 36 Q HA 0.080 4.420 4.340 -0.000 0.000 0.276 36 Q C -0.682 175.155 176.000 -0.271 0.000 1.022 36 Q CA -0.144 55.328 55.803 -0.552 0.000 0.898 36 Q CB 0.916 28.826 28.738 -1.380 0.000 1.246 36 Q HN 0.787 nan 8.270 nan 0.000 0.410 37 Q N 3.574 123.205 119.800 -0.281 0.000 2.490 37 Q HA 0.285 4.625 4.340 -0.000 0.000 0.255 37 Q C -1.284 174.607 176.000 -0.180 0.000 0.997 37 Q CA -0.568 55.167 55.803 -0.112 0.000 0.709 37 Q CB 1.132 29.930 28.738 0.100 0.000 1.255 37 Q HN 0.574 nan 8.270 nan 0.000 0.486 38 K N 1.166 121.451 120.400 -0.192 0.000 2.219 38 K HA 0.165 4.485 4.320 -0.000 0.000 0.258 38 K C 0.112 176.662 176.600 -0.084 0.000 1.008 38 K CA -0.178 56.018 56.287 -0.152 0.000 0.928 38 K CB 1.079 33.499 32.500 -0.135 0.000 0.983 38 K HN 0.535 nan 8.250 nan 0.000 0.484 39 S N 0.168 115.827 115.700 -0.067 0.000 2.558 39 S HA 0.086 4.556 4.470 -0.000 0.000 0.291 39 S C 0.969 175.550 174.600 -0.031 0.000 1.306 39 S CA 0.903 59.078 58.200 -0.041 0.000 1.056 39 S CB -0.142 63.036 63.200 -0.037 0.000 0.836 39 S HN 0.811 nan 8.310 nan 0.000 0.504 40 G N 3.077 111.864 108.800 -0.020 0.000 2.321 40 G HA2 -0.220 3.739 3.960 -0.000 0.000 0.287 40 G HA3 -0.220 3.739 3.960 -0.000 0.000 0.287 40 G C 0.193 175.080 174.900 -0.022 0.000 1.018 40 G CA 0.768 45.857 45.100 -0.018 0.000 0.855 40 G HN 0.940 nan 8.290 nan 0.000 0.507 41 T N -0.761 113.777 114.554 -0.026 0.000 2.896 41 T HA 0.603 4.953 4.350 -0.000 0.000 0.297 41 T C 0.319 175.002 174.700 -0.029 0.000 1.108 41 T CA 0.189 62.273 62.100 -0.026 0.000 1.004 41 T CB 1.489 70.340 68.868 -0.029 0.000 1.159 41 T HN 0.232 nan 8.240 nan 0.000 0.499 42 S N 3.468 119.154 115.700 -0.023 0.000 2.576 42 S HA 0.387 4.857 4.470 -0.000 0.000 0.276 42 S C -2.322 172.272 174.600 -0.011 0.000 1.339 42 S CA -0.795 57.388 58.200 -0.029 0.000 1.039 42 S CB 0.488 63.676 63.200 -0.020 0.000 0.902 42 S HN 0.495 nan 8.310 nan 0.000 0.516 43 P HA 0.121 nan 4.420 nan 0.000 0.265 43 P C -0.729 176.661 177.300 0.149 0.000 1.187 43 P CA 0.118 63.244 63.100 0.042 0.000 0.766 43 P CB 0.334 31.993 31.700 -0.068 0.000 0.820 44 K N 2.148 122.685 120.400 0.228 0.000 2.292 44 K HA 0.332 4.652 4.320 -0.000 0.000 0.257 44 K C 0.075 176.955 176.600 0.468 0.000 0.940 44 K CA -0.930 55.545 56.287 0.313 0.000 0.811 44 K CB 1.759 34.433 32.500 0.289 0.000 1.120 44 K HN 0.311 nan 8.250 nan 0.000 0.428 45 R N 2.525 123.269 120.500 0.406 0.000 2.502 45 R HA -0.083 4.257 4.340 -0.000 0.000 0.292 45 R C -0.002 176.460 176.300 0.270 0.000 0.998 45 R CA 0.553 56.742 56.100 0.148 0.000 1.056 45 R CB 0.368 30.700 30.300 0.053 0.000 0.939 45 R HN 0.776 nan 8.270 nan 0.000 0.411 46 W N 4.785 126.049 121.300 -0.060 0.000 3.705 46 W HA 0.238 4.898 4.660 -0.000 0.000 0.224 46 W C -0.136 176.420 176.519 0.060 0.000 0.882 46 W CA 0.033 57.374 57.345 -0.008 0.000 2.321 46 W CB 0.561 30.033 29.460 0.018 0.000 1.107 46 W HN 0.375 nan 8.180 nan 0.000 0.692 47 I N 1.113 121.897 120.570 0.357 0.000 2.603 47 I HA 0.295 4.465 4.170 -0.000 0.000 0.300 47 I C -0.966 175.406 176.117 0.425 0.000 1.017 47 I CA -1.106 60.375 61.300 0.301 0.000 1.098 47 I CB 1.991 40.197 38.000 0.343 0.000 1.279 47 I HN -0.027 nan 8.210 nan 0.000 0.437 48 Y N 1.346 121.789 120.300 0.238 0.000 2.597 48 Y HA 0.416 4.965 4.550 -0.000 0.000 0.340 48 Y C -0.562 175.564 175.900 0.376 0.000 1.097 48 Y CA -1.433 56.872 58.100 0.341 0.000 1.037 48 Y CB 1.003 39.471 38.460 0.012 0.000 1.305 48 Y HN 0.587 nan 8.280 nan 0.000 0.463 49 D N 2.107 122.907 120.400 0.667 0.000 2.708 49 D HA -0.207 4.433 4.640 -0.000 0.000 0.236 49 D C 0.680 177.195 176.300 0.357 0.000 1.146 49 D CA 1.894 56.183 54.000 0.482 0.000 0.662 49 D CB -1.424 39.569 40.800 0.321 0.000 1.059 49 D HN 0.997 nan 8.370 nan 0.000 0.428 50 T N -3.224 111.493 114.554 0.272 0.000 11.666 50 T HA -0.309 4.041 4.350 -0.000 0.000 0.399 50 T C 0.974 175.827 174.700 0.253 0.000 1.591 50 T CA 2.610 64.867 62.100 0.261 0.000 2.578 50 T CB -1.293 67.710 68.868 0.225 0.000 2.705 50 T HN 0.746 nan 8.240 nan 0.000 0.852 51 S N -0.930 114.849 115.700 0.132 0.000 2.927 51 S HA 0.332 4.802 4.470 -0.000 0.000 0.246 51 S C -0.408 174.148 174.600 -0.074 0.000 0.907 51 S CA -0.729 57.505 58.200 0.058 0.000 1.326 51 S CB 0.513 63.753 63.200 0.066 0.000 1.216 51 S HN 0.512 nan 8.310 nan 0.000 0.652 52 K N 2.178 122.416 120.400 -0.270 0.000 2.234 52 K HA 0.485 4.805 4.320 -0.000 0.000 0.282 52 K C -0.499 175.875 176.600 -0.376 0.000 1.039 52 K CA -0.428 55.582 56.287 -0.461 0.000 0.928 52 K CB 1.071 32.984 32.500 -0.978 0.000 1.039 52 K HN 0.299 nan 8.250 nan 0.000 0.470 53 L N 2.786 123.897 121.223 -0.187 0.000 2.349 53 L HA 0.156 4.496 4.340 -0.000 0.000 0.275 53 L C 0.580 177.433 176.870 -0.029 0.000 1.115 53 L CA -0.372 54.386 54.840 -0.136 0.000 0.820 53 L CB 0.826 42.795 42.059 -0.149 0.000 1.135 53 L HN 0.661 nan 8.230 nan 0.000 0.445 54 T N 1.371 115.914 114.554 -0.018 0.000 2.900 54 T HA -0.025 4.325 4.350 -0.000 0.000 0.307 54 T C 0.566 175.207 174.700 -0.099 0.000 1.065 54 T CA -0.208 61.907 62.100 0.024 0.000 1.105 54 T CB 0.971 69.814 68.868 -0.042 0.000 0.979 54 T HN 0.649 nan 8.240 nan 0.000 0.544 55 S N 0.838 116.508 115.700 -0.051 0.000 2.546 55 S HA 0.383 4.853 4.470 -0.000 0.000 0.290 55 S C 1.453 175.982 174.600 -0.117 0.000 1.290 55 S CA 0.788 58.948 58.200 -0.067 0.000 1.069 55 S CB -0.638 62.541 63.200 -0.035 0.000 0.846 55 S HN 1.114 nan 8.310 nan 0.000 0.495 56 G N 3.420 112.141 108.800 -0.132 0.000 2.424 56 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.207 56 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.207 56 G C 0.079 174.831 174.900 -0.246 0.000 1.061 56 G CA -0.201 44.813 45.100 -0.143 0.000 0.657 56 G HN 1.091 nan 8.290 nan 0.000 0.508 57 V N 5.318 124.942 119.914 -0.483 0.000 2.475 57 V HA 0.274 4.394 4.120 -0.000 0.000 0.292 57 V C -0.809 175.103 176.094 -0.303 0.000 1.003 57 V CA -0.221 61.613 62.300 -0.777 0.000 1.120 57 V CB 0.429 31.470 31.823 -1.303 0.000 0.937 57 V HN 0.444 nan 8.190 nan 0.000 0.476 58 P HA -0.005 nan 4.420 nan 0.000 0.269 58 P C 0.944 178.333 177.300 0.148 0.000 1.211 58 P CA 0.084 63.243 63.100 0.098 0.000 0.781 58 P CB 0.684 32.530 31.700 0.242 0.000 0.877 59 V N 0.409 120.378 119.914 0.091 0.000 3.380 59 V HA -0.116 4.004 4.120 -0.000 0.000 0.268 59 V C 2.215 178.354 176.094 0.074 0.000 1.168 59 V CA 1.127 63.467 62.300 0.067 0.000 1.156 59 V CB -1.493 30.344 31.823 0.024 0.000 0.785 59 V HN 0.569 nan 8.190 nan 0.000 0.487 60 R N -0.303 120.246 120.500 0.082 0.000 2.293 60 R HA 0.011 4.350 4.340 -0.000 0.000 0.219 60 R C 0.205 176.407 176.300 -0.163 0.000 1.091 60 R CA 0.673 56.741 56.100 -0.054 0.000 1.004 60 R CB -0.495 29.738 30.300 -0.112 0.000 0.865 60 R HN 0.477 nan 8.270 nan 0.000 0.469 61 F N 1.552 121.503 119.950 0.002 0.000 2.385 61 F HA 0.322 4.849 4.527 -0.000 0.000 0.336 61 F C 0.467 176.237 175.800 -0.050 0.000 1.100 61 F CA -0.198 57.800 58.000 -0.004 0.000 1.116 61 F CB 1.778 40.814 39.000 0.060 0.000 1.166 61 F HN 0.096 nan 8.300 nan 0.000 0.511 62 S N 0.933 116.691 115.700 0.097 0.000 2.550 62 S HA 0.901 5.371 4.470 -0.000 0.000 0.270 62 S C -0.799 173.799 174.600 -0.005 0.000 1.145 62 S CA -0.804 57.414 58.200 0.030 0.000 0.852 62 S CB 1.648 64.843 63.200 -0.010 0.000 1.119 62 S HN 0.961 nan 8.310 nan 0.000 0.465 63 G N 0.150 108.966 108.800 0.028 0.000 2.533 63 G HA2 0.838 4.797 3.960 -0.000 0.000 0.304 63 G HA3 0.838 4.797 3.960 -0.000 0.000 0.304 63 G C -0.654 174.317 174.900 0.118 0.000 1.263 63 G CA -0.336 44.809 45.100 0.075 0.000 0.964 63 G HN 1.823 nan 8.290 nan 0.000 0.479 64 S N -1.310 114.503 115.700 0.188 0.000 2.683 64 S HA 0.939 5.409 4.470 -0.000 0.000 0.269 64 S C -0.020 174.695 174.600 0.192 0.000 1.165 64 S CA 0.401 58.691 58.200 0.150 0.000 0.840 64 S CB 1.339 64.571 63.200 0.053 0.000 1.169 64 S HN 2.695 nan 8.310 nan 0.000 0.490 65 G N -0.199 108.587 108.800 -0.024 0.000 2.316 65 G HA2 0.532 4.492 3.960 -0.000 0.000 0.349 65 G HA3 0.532 4.492 3.960 -0.000 0.000 0.349 65 G C -0.522 173.967 174.900 -0.685 0.000 1.274 65 G CA 0.308 45.154 45.100 -0.425 0.000 1.018 65 G HN 2.769 nan 8.290 nan 0.000 0.486 66 S N -2.231 112.660 115.700 -1.348 0.000 2.752 66 S HA 0.674 5.144 4.470 -0.000 0.000 0.279 66 S C 1.222 175.519 174.600 -0.504 0.000 0.949 66 S CA 0.669 58.462 58.200 -0.680 0.000 0.916 66 S CB 0.784 63.807 63.200 -0.295 0.000 1.157 66 S HN 3.299 nan 8.310 nan 0.000 0.459 67 G N 1.881 110.593 108.800 -0.146 0.000 2.687 67 G HA2 -0.284 3.675 3.960 -0.000 0.000 0.303 67 G HA3 -0.284 3.675 3.960 -0.000 0.000 0.303 67 G C 0.781 175.710 174.900 0.049 0.000 1.209 67 G CA 1.456 46.529 45.100 -0.044 0.000 0.968 67 G HN 2.396 nan 8.290 nan 0.000 0.549 68 T N -2.695 111.858 114.554 -0.001 0.000 3.043 68 T HA 0.635 4.985 4.350 -0.000 0.000 0.272 68 T C 0.404 175.153 174.700 0.081 0.000 0.990 68 T CA 1.194 63.340 62.100 0.077 0.000 0.897 68 T CB 0.816 69.708 68.868 0.041 0.000 1.111 68 T HN 1.273 nan 8.240 nan 0.000 0.529 69 S N 0.770 116.428 115.700 -0.069 0.000 2.707 69 S HA 0.717 5.187 4.470 -0.000 0.000 0.303 69 S C -1.858 172.607 174.600 -0.225 0.000 1.132 69 S CA -0.596 57.575 58.200 -0.049 0.000 1.046 69 S CB 0.589 63.751 63.200 -0.065 0.000 1.004 69 S HN 0.352 nan 8.310 nan 0.000 0.483 70 Y N 1.430 121.786 120.300 0.093 0.000 2.545 70 Y HA 0.668 5.218 4.550 -0.000 0.000 0.348 70 Y C 0.357 176.420 175.900 0.272 0.000 1.002 70 Y CA -0.724 57.475 58.100 0.166 0.000 1.039 70 Y CB 2.206 40.774 38.460 0.179 0.000 1.271 70 Y HN 0.640 nan 8.280 nan 0.000 0.467 71 S N 1.516 117.472 115.700 0.427 0.000 2.599 71 S HA 0.771 5.241 4.470 -0.000 0.000 0.287 71 S C -1.721 172.941 174.600 0.104 0.000 1.105 71 S CA -0.860 57.503 58.200 0.272 0.000 0.899 71 S CB 1.837 65.093 63.200 0.093 0.000 1.100 71 S HN 0.760 nan 8.310 nan 0.000 0.482 72 L N 2.303 123.324 121.223 -0.338 0.000 2.462 72 L HA 0.483 4.822 4.340 -0.000 0.000 0.255 72 L C -0.285 176.317 176.870 -0.448 0.000 1.076 72 L CA -0.029 54.370 54.840 -0.734 0.000 0.920 72 L CB 0.925 41.799 42.059 -1.975 0.000 1.214 72 L HN 0.897 nan 8.230 nan 0.000 0.472 73 T N 3.723 118.124 114.554 -0.254 0.000 2.770 73 T HA 0.549 4.899 4.350 -0.000 0.000 0.281 73 T C 0.106 174.640 174.700 -0.277 0.000 0.981 73 T CA 0.041 62.007 62.100 -0.223 0.000 0.955 73 T CB 0.794 69.577 68.868 -0.143 0.000 1.060 73 T HN 0.462 nan 8.240 nan 0.000 0.531 74 I N 1.711 122.096 120.570 -0.308 0.000 2.743 74 I HA 0.192 4.362 4.170 -0.000 0.000 0.268 74 I C -0.601 175.332 176.117 -0.307 0.000 1.441 74 I CA -0.854 60.171 61.300 -0.459 0.000 0.912 74 I CB 0.539 38.107 38.000 -0.719 0.000 1.410 74 I HN 0.402 nan 8.210 nan 0.000 0.540 75 N N 2.951 121.525 118.700 -0.211 0.000 2.347 75 N HA 0.009 4.749 4.740 -0.000 0.000 0.278 75 N C 0.092 175.520 175.510 -0.138 0.000 1.367 75 N CA 1.478 54.443 53.050 -0.141 0.000 0.898 75 N CB 0.137 38.566 38.487 -0.097 0.000 1.203 75 N HN 0.545 nan 8.380 nan 0.000 0.491 76 T N 1.633 116.116 114.554 -0.119 0.000 3.875 76 T HA -0.237 4.112 4.350 -0.000 0.000 0.381 76 T C 0.251 174.880 174.700 -0.119 0.000 0.760 76 T CA 0.094 62.137 62.100 -0.095 0.000 2.040 76 T CB -1.109 67.718 68.868 -0.068 0.000 1.778 76 T HN 0.568 nan 8.240 nan 0.000 0.822 77 M N 1.634 121.149 119.600 -0.141 0.000 2.235 77 M HA 0.047 4.527 4.480 -0.000 0.000 0.316 77 M C 0.486 176.743 176.300 -0.073 0.000 1.035 77 M CA 1.005 56.218 55.300 -0.146 0.000 1.084 77 M CB 0.381 32.912 32.600 -0.114 0.000 1.529 77 M HN 0.320 nan 8.290 nan 0.000 0.440 78 E N 2.013 122.194 120.200 -0.032 0.000 2.316 78 E HA 0.454 4.803 4.350 -0.000 0.000 0.258 78 E C 0.222 176.835 176.600 0.022 0.000 0.952 78 E CA -0.118 56.287 56.400 0.007 0.000 0.818 78 E CB 1.528 31.254 29.700 0.043 0.000 1.260 78 E HN 0.765 nan 8.360 nan 0.000 0.416 79 A N 0.600 123.429 122.820 0.014 0.000 2.014 79 A HA -0.160 4.159 4.320 -0.000 0.000 0.218 79 A C 1.594 179.192 177.584 0.024 0.000 1.163 79 A CA 1.644 53.684 52.037 0.004 0.000 0.652 79 A CB -0.509 18.477 19.000 -0.023 0.000 0.808 79 A HN 0.642 nan 8.150 nan 0.000 0.449 80 E N -0.097 120.133 120.200 0.050 0.000 2.347 80 E HA -0.148 4.201 4.350 -0.000 0.000 0.196 80 E C 0.202 176.866 176.600 0.107 0.000 1.008 80 E CA 0.833 57.272 56.400 0.065 0.000 0.852 80 E CB -0.408 29.341 29.700 0.082 0.000 0.783 80 E HN 0.385 nan 8.360 nan 0.000 0.505 81 D N 1.811 122.314 120.400 0.172 0.000 2.403 81 D HA -0.032 4.608 4.640 -0.000 0.000 0.227 81 D C 0.166 176.588 176.300 0.203 0.000 0.995 81 D CA 0.763 54.932 54.000 0.281 0.000 0.928 81 D CB -0.135 40.851 40.800 0.310 0.000 0.887 81 D HN 0.294 nan 8.370 nan 0.000 0.529 82 A N 0.617 123.490 122.820 0.088 0.000 2.475 82 A HA 0.498 4.818 4.320 -0.000 0.000 0.293 82 A C 0.388 177.954 177.584 -0.029 0.000 1.252 82 A CA 0.128 52.196 52.037 0.052 0.000 0.920 82 A CB -0.106 18.902 19.000 0.013 0.000 1.125 82 A HN 0.166 nan 8.150 nan 0.000 0.528 83 A N 2.227 125.015 122.820 -0.053 0.000 2.588 83 A HA 0.829 5.148 4.320 -0.000 0.000 0.290 83 A C -0.155 177.277 177.584 -0.253 0.000 1.136 83 A CA -0.540 51.329 52.037 -0.279 0.000 0.681 83 A CB 0.700 19.306 19.000 -0.656 0.000 1.282 83 A HN 0.605 nan 8.150 nan 0.000 0.421 84 T N 1.422 115.791 114.554 -0.309 0.000 2.744 84 T HA 0.512 4.861 4.350 -0.000 0.000 0.291 84 T C -1.293 173.138 174.700 -0.448 0.000 0.957 84 T CA 0.485 62.411 62.100 -0.290 0.000 1.002 84 T CB -0.176 68.515 68.868 -0.295 0.000 0.919 84 T HN 0.313 nan 8.240 nan 0.000 0.468 85 Y N 2.625 122.831 120.300 -0.158 0.000 2.367 85 Y HA 0.368 4.918 4.550 -0.000 0.000 0.342 85 Y C -0.126 175.797 175.900 0.037 0.000 0.979 85 Y CA -0.980 57.140 58.100 0.034 0.000 1.161 85 Y CB 0.299 38.838 38.460 0.131 0.000 1.155 85 Y HN 0.583 nan 8.280 nan 0.000 0.503 86 Y N 2.576 123.132 120.300 0.427 0.000 2.326 86 Y HA 0.421 4.971 4.550 -0.000 0.000 0.337 86 Y C 0.651 176.821 175.900 0.450 0.000 1.023 86 Y CA -1.197 57.136 58.100 0.389 0.000 1.143 86 Y CB 0.756 39.371 38.460 0.259 0.000 1.183 86 Y HN 0.697 nan 8.280 nan 0.000 0.485 87 c N 2.960 121.710 118.600 0.250 0.000 2.335 87 c HA 0.802 5.372 4.570 -0.000 0.000 0.363 87 c C -0.537 173.524 174.090 -0.049 0.000 1.198 87 c CA -0.517 55.609 56.329 -0.338 0.000 2.279 87 c CB 1.451 43.243 42.510 -1.198 0.000 2.334 87 c HN 0.873 nan 8.230 nan 0.000 0.559 88 Q N 1.564 121.231 119.800 -0.222 0.000 2.352 88 Q HA 0.424 4.764 4.340 -0.000 0.000 0.270 88 Q C -1.744 174.064 176.000 -0.320 0.000 1.006 88 Q CA 0.017 55.660 55.803 -0.267 0.000 0.880 88 Q CB 2.325 30.892 28.738 -0.286 0.000 1.392 88 Q HN 1.030 nan 8.270 nan 0.000 0.401 89 Q N 1.976 121.582 119.800 -0.324 0.000 2.301 89 Q HA 0.572 4.912 4.340 -0.000 0.000 0.267 89 Q C -0.884 175.064 176.000 -0.087 0.000 1.035 89 Q CA -0.473 55.184 55.803 -0.242 0.000 0.856 89 Q CB 1.613 30.222 28.738 -0.214 0.000 1.337 89 Q HN 0.691 nan 8.270 nan 0.000 0.450 90 W N 2.166 123.375 121.300 -0.151 0.000 1.327 90 W HA 0.246 4.906 4.660 -0.000 0.000 0.236 90 W C 0.087 176.604 176.519 -0.003 0.000 0.833 90 W CA -0.074 57.239 57.345 -0.054 0.000 1.639 90 W CB 0.418 29.886 29.460 0.012 0.000 0.932 90 W HN 0.925 nan 8.180 nan 0.000 0.428 91 S N -0.536 115.290 115.700 0.209 0.000 2.461 91 S HA 0.092 4.561 4.470 -0.000 0.000 0.228 91 S C 0.771 175.474 174.600 0.173 0.000 1.005 91 S CA 0.677 58.971 58.200 0.158 0.000 0.942 91 S CB 0.137 63.397 63.200 0.099 0.000 0.776 91 S HN -0.041 nan 8.310 nan 0.000 0.514 92 S N 0.039 115.849 115.700 0.183 0.000 2.638 92 S HA 0.589 5.059 4.470 -0.000 0.000 0.302 92 S C -1.090 173.662 174.600 0.254 0.000 1.096 92 S CA -0.784 57.522 58.200 0.176 0.000 0.953 92 S CB 1.323 64.575 63.200 0.086 0.000 1.107 92 S HN 0.546 nan 8.310 nan 0.000 0.503 93 H N 1.057 120.205 119.070 0.130 0.000 2.492 93 H HA 0.644 5.200 4.556 -0.000 0.000 0.345 93 H C -2.544 172.790 175.328 0.009 0.000 1.136 93 H CA -1.409 54.710 56.048 0.118 0.000 1.202 93 H CB 0.803 30.682 29.762 0.194 0.000 1.524 93 H HN 0.352 nan 8.280 nan 0.000 0.506 94 P HA 0.154 nan 4.420 nan 0.000 0.278 94 P C -0.894 175.989 177.300 -0.696 0.000 1.266 94 P CA -0.930 61.560 63.100 -1.015 0.000 0.807 94 P CB 0.648 31.862 31.700 -0.811 0.000 1.094 95 Q N 0.057 119.183 119.800 -1.123 0.000 2.432 95 Q HA 0.360 4.700 4.340 -0.000 0.000 0.264 95 Q C -0.296 175.324 176.000 -0.633 0.000 1.035 95 Q CA 0.083 55.288 55.803 -0.997 0.000 0.908 95 Q CB -0.994 26.836 28.738 -1.514 0.000 1.280 95 Q HN 0.594 nan 8.270 nan 0.000 0.455 96 T N -1.545 112.696 114.554 -0.522 0.000 2.916 96 T HA 0.727 5.077 4.350 -0.000 0.000 0.305 96 T C -0.843 173.613 174.700 -0.406 0.000 1.119 96 T CA -0.745 61.146 62.100 -0.349 0.000 1.008 96 T CB 0.705 69.454 68.868 -0.198 0.000 1.129 96 T HN 0.348 nan 8.240 nan 0.000 0.480 97 F N 0.726 120.600 119.950 -0.127 0.000 2.458 97 F HA 0.703 5.230 4.527 -0.001 0.000 0.330 97 F C 1.352 177.139 175.800 -0.022 0.000 1.082 97 F CA -0.290 57.665 58.000 -0.074 0.000 0.995 97 F CB 1.626 40.564 39.000 -0.104 0.000 1.170 97 F HN 1.033 nan 8.300 nan 0.000 0.478 98 G N 0.418 109.349 108.800 0.217 0.000 2.653 98 G HA2 0.378 4.337 3.960 -0.000 0.000 0.265 98 G HA3 0.378 4.337 3.960 -0.000 0.000 0.265 98 G C 0.863 175.913 174.900 0.251 0.000 1.237 98 G CA -0.124 45.078 45.100 0.170 0.000 0.946 98 G HN 0.862 nan 8.290 nan 0.000 0.522 99 G N -1.231 107.676 108.800 0.179 0.000 2.473 99 G HA2 0.456 4.416 3.960 -0.000 0.000 0.212 99 G HA3 0.456 4.416 3.960 -0.000 0.000 0.212 99 G C 0.729 175.717 174.900 0.148 0.000 1.211 99 G CA 0.898 46.098 45.100 0.167 0.000 0.813 99 G HN 1.916 nan 8.290 nan 0.000 0.541 100 G N -1.084 107.740 108.800 0.041 0.000 2.177 100 G HA2 0.357 4.317 3.960 -0.000 0.000 0.202 100 G HA3 0.357 4.317 3.960 -0.000 0.000 0.202 100 G C -0.717 174.145 174.900 -0.064 0.000 1.581 100 G CA -0.358 44.647 45.100 -0.160 0.000 0.983 100 G HN 0.394 nan 8.290 nan 0.000 0.689 101 T N 2.178 116.742 114.554 0.017 0.000 2.779 101 T HA 0.386 4.736 4.350 -0.000 0.000 0.296 101 T C 0.506 175.239 174.700 0.054 0.000 0.938 101 T CA 0.111 62.251 62.100 0.066 0.000 1.119 101 T CB 1.387 70.332 68.868 0.129 0.000 0.891 101 T HN 0.593 nan 8.240 nan 0.000 0.526 102 K N 3.040 123.460 120.400 0.034 0.000 2.211 102 K HA 0.455 4.775 4.320 -0.000 0.000 0.275 102 K C -0.977 175.670 176.600 0.079 0.000 1.024 102 K CA -0.858 55.449 56.287 0.032 0.000 0.887 102 K CB 0.541 33.047 32.500 0.010 0.000 1.084 102 K HN 0.300 nan 8.250 nan 0.000 0.463 103 L N 4.274 125.568 121.223 0.118 0.000 2.272 103 L HA 0.339 4.679 4.340 -0.000 0.000 0.289 103 L C -0.979 175.946 176.870 0.093 0.000 1.032 103 L CA 0.206 55.123 54.840 0.127 0.000 0.810 103 L CB 1.223 43.418 42.059 0.226 0.000 1.205 103 L HN 0.678 nan 8.230 nan 0.000 0.422 104 E N 5.530 125.780 120.200 0.084 0.000 2.187 104 E HA 0.417 4.766 4.350 -0.000 0.000 0.268 104 E C -0.869 175.794 176.600 0.105 0.000 0.896 104 E CA -0.877 55.585 56.400 0.103 0.000 0.766 104 E CB 2.161 31.931 29.700 0.118 0.000 1.142 104 E HN 0.398 nan 8.360 nan 0.000 0.408 105 I N 2.876 123.514 120.570 0.112 0.000 2.577 105 I HA 0.261 4.431 4.170 -0.000 0.000 0.300 105 I C 0.162 176.353 176.117 0.123 0.000 0.990 105 I CA -0.578 60.768 61.300 0.077 0.000 1.283 105 I CB 0.625 38.636 38.000 0.018 0.000 1.411 105 I HN 0.475 nan 8.210 nan 0.000 0.515 106 L N 5.780 127.026 121.223 0.038 0.000 2.384 106 L HA 0.394 4.734 4.340 -0.000 0.000 0.261 106 L C 0.299 177.066 176.870 -0.172 0.000 1.024 106 L CA -0.599 54.257 54.840 0.027 0.000 0.899 106 L CB 0.475 42.589 42.059 0.091 0.000 1.243 106 L HN 0.667 nan 8.230 nan 0.000 0.449 107 R N 1.859 122.040 120.500 -0.533 0.000 2.606 107 R HA 0.853 5.192 4.340 -0.000 0.000 0.249 107 R C 0.216 176.293 176.300 -0.372 0.000 1.127 107 R CA -0.686 55.140 56.100 -0.457 0.000 1.133 107 R CB 0.645 30.664 30.300 -0.467 0.000 1.243 107 R HN 0.332 nan 8.270 nan 0.000 0.558 108 A N 0.748 123.468 122.820 -0.166 0.000 2.366 108 A HA 0.110 4.429 4.320 -0.000 0.000 0.250 108 A C -0.472 177.151 177.584 0.066 0.000 1.099 108 A CA -0.319 51.706 52.037 -0.021 0.000 0.794 108 A CB -0.091 18.910 19.000 0.002 0.000 1.056 108 A HN 0.747 nan 8.150 nan 0.000 0.499 109 D N -0.118 120.385 120.400 0.173 0.000 2.382 109 D HA 0.488 5.128 4.640 -0.000 0.000 0.240 109 D C -0.000 176.451 176.300 0.252 0.000 1.146 109 D CA 1.272 55.447 54.000 0.292 0.000 0.897 109 D CB 1.075 42.016 40.800 0.235 0.000 1.197 109 D HN 0.757 nan 8.370 nan 0.000 0.432 110 A N 0.592 123.620 122.820 0.346 0.000 2.427 110 A HA 0.674 4.994 4.320 -0.000 0.000 0.298 110 A C -0.711 177.018 177.584 0.241 0.000 1.036 110 A CA -0.687 51.501 52.037 0.251 0.000 0.701 110 A CB 1.484 20.619 19.000 0.225 0.000 1.250 110 A HN 0.526 nan 8.150 nan 0.000 0.412 111 A N 3.150 126.062 122.820 0.154 0.000 2.316 111 A HA 0.802 5.122 4.320 -0.000 0.000 0.284 111 A C -2.621 174.981 177.584 0.029 0.000 1.115 111 A CA -1.646 50.434 52.037 0.071 0.000 0.812 111 A CB -0.202 18.853 19.000 0.091 0.000 1.064 111 A HN 0.530 nan 8.150 nan 0.000 0.489 112 P HA 0.159 nan 4.420 nan 0.000 0.268 112 P C -0.369 176.954 177.300 0.038 0.000 1.204 112 P CA 0.405 63.507 63.100 0.004 0.000 0.768 112 P CB 0.454 32.036 31.700 -0.198 0.000 0.842 113 T N 3.085 117.691 114.554 0.087 0.000 2.738 113 T HA 0.297 4.647 4.350 -0.000 0.000 0.298 113 T C 0.095 174.840 174.700 0.076 0.000 0.962 113 T CA -0.292 61.849 62.100 0.067 0.000 0.972 113 T CB 0.159 69.071 68.868 0.074 0.000 0.928 113 T HN 0.013 nan 8.240 nan 0.000 0.474 114 V N 3.802 123.736 119.914 0.033 0.000 2.539 114 V HA 0.599 4.719 4.120 -0.000 0.000 0.292 114 V C 0.070 176.165 176.094 0.002 0.000 1.045 114 V CA -0.568 61.742 62.300 0.018 0.000 0.945 114 V CB 1.777 33.572 31.823 -0.047 0.000 0.993 114 V HN 0.946 nan 8.190 nan 0.000 0.464 115 S N 4.818 120.524 115.700 0.009 0.000 2.619 115 S HA 0.625 5.095 4.470 -0.000 0.000 0.280 115 S C -0.699 173.704 174.600 -0.328 0.000 1.150 115 S CA -0.367 57.740 58.200 -0.156 0.000 0.978 115 S CB 1.761 64.945 63.200 -0.027 0.000 1.041 115 S HN 0.655 nan 8.310 nan 0.000 0.485 116 I N 2.877 123.157 120.570 -0.483 0.000 2.525 116 I HA 0.708 4.878 4.170 -0.000 0.000 0.301 116 I C -1.791 173.913 176.117 -0.688 0.000 0.992 116 I CA -0.977 60.121 61.300 -0.337 0.000 1.162 116 I CB 0.864 38.840 38.000 -0.042 0.000 1.332 116 I HN 0.576 nan 8.210 nan 0.000 0.458 117 F N 6.522 126.404 119.950 -0.112 0.000 2.547 117 F HA 0.549 5.076 4.527 -0.000 0.000 0.316 117 F C -2.391 173.220 175.800 -0.315 0.000 1.121 117 F CA -2.120 55.737 58.000 -0.239 0.000 0.911 117 F CB 1.533 40.376 39.000 -0.262 0.000 1.179 117 F HN 0.242 nan 8.300 nan 0.000 0.443 118 P HA 0.333 nan 4.420 nan 0.000 0.286 118 P C -2.629 174.514 177.300 -0.261 0.000 1.261 118 P CA -1.699 61.059 63.100 -0.570 0.000 0.821 118 P CB 0.292 31.444 31.700 -0.914 0.000 1.013 119 P HA -0.049 nan 4.420 nan 0.000 0.264 119 P C -0.008 177.199 177.300 -0.154 0.000 1.173 119 P CA 0.606 63.543 63.100 -0.271 0.000 0.761 119 P CB -0.014 31.409 31.700 -0.462 0.000 0.794 120 S N 0.903 116.531 115.700 -0.121 0.000 2.593 120 S HA 0.096 4.566 4.470 -0.000 0.000 0.269 120 S C 1.431 176.003 174.600 -0.046 0.000 1.334 120 S CA -0.072 58.083 58.200 -0.074 0.000 1.015 120 S CB 0.391 63.549 63.200 -0.070 0.000 0.912 120 S HN 0.519 nan 8.310 nan 0.000 0.541 121 S N 1.385 117.072 115.700 -0.023 0.000 2.359 121 S HA -0.212 4.258 4.470 -0.000 0.000 0.224 121 S C 1.442 176.036 174.600 -0.010 0.000 1.035 121 S CA 1.347 59.545 58.200 -0.003 0.000 1.018 121 S CB -0.807 62.395 63.200 0.003 0.000 0.876 121 S HN 0.785 nan 8.310 nan 0.000 0.448 122 E N 1.484 121.672 120.200 -0.020 0.000 2.070 122 E HA -0.194 4.156 4.350 -0.000 0.000 0.197 122 E C 2.299 178.882 176.600 -0.028 0.000 1.004 122 E CA 1.489 57.877 56.400 -0.021 0.000 0.805 122 E CB -0.323 29.362 29.700 -0.026 0.000 0.744 122 E HN 0.674 nan 8.360 nan 0.000 0.451 123 Q N 0.176 119.949 119.800 -0.044 0.000 2.079 123 Q HA -0.142 4.198 4.340 -0.000 0.000 0.200 123 Q C 2.167 178.141 176.000 -0.045 0.000 0.974 123 Q CA 0.986 56.756 55.803 -0.056 0.000 0.840 123 Q CB -0.039 28.646 28.738 -0.088 0.000 0.898 123 Q HN 0.320 nan 8.270 nan 0.000 0.430 124 L N 0.024 121.226 121.223 -0.034 0.000 2.083 124 L HA -0.134 4.205 4.340 -0.000 0.000 0.209 124 L C 1.762 178.638 176.870 0.009 0.000 1.083 124 L CA 1.030 55.870 54.840 -0.001 0.000 0.752 124 L CB -0.291 41.794 42.059 0.042 0.000 0.899 124 L HN 0.093 nan 8.230 nan 0.000 0.433 125 T N -0.466 114.090 114.554 0.003 0.000 3.816 125 T HA -0.011 4.338 4.350 -0.000 0.000 0.256 125 T C 0.850 175.549 174.700 -0.001 0.000 1.117 125 T CA 0.660 62.762 62.100 0.004 0.000 0.973 125 T CB -0.297 68.571 68.868 0.002 0.000 1.070 125 T HN 0.330 nan 8.240 nan 0.000 0.604 126 S N -1.108 114.591 115.700 -0.003 0.000 2.631 126 S HA 0.373 4.842 4.470 -0.000 0.000 0.248 126 S C 1.485 176.081 174.600 -0.005 0.000 0.949 126 S CA -0.224 57.972 58.200 -0.007 0.000 1.470 126 S CB 0.633 63.823 63.200 -0.016 0.000 1.248 126 S HN 0.567 nan 8.310 nan 0.000 0.662 127 G N 1.234 110.036 108.800 0.003 0.000 2.179 127 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.260 127 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.260 127 G C 0.314 175.215 174.900 0.001 0.000 0.977 127 G CA -0.009 45.098 45.100 0.011 0.000 0.641 127 G HN 1.022 nan 8.290 nan 0.000 0.533 128 G N -0.648 108.139 108.800 -0.022 0.000 2.410 128 G HA2 0.835 4.795 3.960 -0.000 0.000 0.330 128 G HA3 0.835 4.795 3.960 -0.000 0.000 0.330 128 G C -0.322 174.523 174.900 -0.090 0.000 1.142 128 G CA 0.091 45.162 45.100 -0.049 0.000 0.902 128 G HN 1.627 nan 8.290 nan 0.000 0.491 129 A N 0.874 123.605 122.820 -0.147 0.000 2.446 129 A HA 0.694 5.014 4.320 -0.000 0.000 0.282 129 A C -0.280 177.103 177.584 -0.336 0.000 1.102 129 A CA -0.490 51.363 52.037 -0.305 0.000 0.737 129 A CB 1.323 20.039 19.000 -0.473 0.000 1.212 129 A HN 0.680 nan 8.150 nan 0.000 0.434 130 S N 1.132 116.648 115.700 -0.307 0.000 2.437 130 S HA 0.544 5.014 4.470 -0.000 0.000 0.305 130 S C -0.184 174.239 174.600 -0.296 0.000 1.109 130 S CA -0.468 57.567 58.200 -0.275 0.000 1.099 130 S CB 1.352 64.440 63.200 -0.187 0.000 1.004 130 S HN 0.613 nan 8.310 nan 0.000 0.475 131 V N 4.391 124.114 119.914 -0.320 0.000 2.370 131 V HA 0.424 4.544 4.120 -0.000 0.000 0.279 131 V C -0.165 175.943 176.094 0.024 0.000 1.029 131 V CA -0.599 61.606 62.300 -0.159 0.000 0.870 131 V CB 1.379 33.102 31.823 -0.166 0.000 0.984 131 V HN 0.651 nan 8.190 nan 0.000 0.451 132 V N 4.114 124.108 119.914 0.133 0.000 2.513 132 V HA 0.441 4.561 4.120 -0.000 0.000 0.299 132 V C -0.198 176.013 176.094 0.195 0.000 1.035 132 V CA -0.444 61.921 62.300 0.109 0.000 0.889 132 V CB 1.825 33.550 31.823 -0.164 0.000 0.988 132 V HN 0.977 nan 8.190 nan 0.000 0.440 133 c N 6.064 124.772 118.600 0.180 0.000 2.396 133 c HA 0.685 5.255 4.570 -0.000 0.000 0.321 133 c C -0.847 173.302 174.090 0.098 0.000 1.233 133 c CA -0.657 55.699 56.329 0.045 0.000 1.440 133 c CB 0.283 42.719 42.510 -0.122 0.000 2.110 133 c HN 0.679 nan 8.230 nan 0.000 0.473 134 F N 6.551 126.612 119.950 0.185 0.000 2.361 134 F HA 0.472 4.999 4.527 -0.000 0.000 0.364 134 F C 0.269 176.120 175.800 0.085 0.000 1.117 134 F CA -1.010 57.077 58.000 0.145 0.000 1.071 134 F CB 0.845 39.978 39.000 0.221 0.000 1.188 134 F HN 0.314 nan 8.300 nan 0.000 0.464 135 L N 4.467 125.847 121.223 0.263 0.000 2.270 135 L HA 0.418 4.758 4.340 -0.000 0.000 0.286 135 L C -0.416 176.651 176.870 0.329 0.000 1.059 135 L CA -0.216 54.741 54.840 0.196 0.000 0.839 135 L CB 0.211 42.298 42.059 0.048 0.000 1.221 135 L HN 0.536 nan 8.230 nan 0.000 0.431 136 N N 4.351 123.206 118.700 0.258 0.000 2.392 136 N HA 0.314 5.054 4.740 -0.000 0.000 0.283 136 N C -0.691 174.923 175.510 0.173 0.000 1.003 136 N CA -0.757 52.402 53.050 0.182 0.000 0.892 136 N CB 0.997 39.537 38.487 0.088 0.000 1.193 136 N HN 0.515 nan 8.380 nan 0.000 0.487 137 N N 1.853 120.591 118.700 0.063 0.000 2.643 137 N HA -0.166 4.574 4.740 -0.000 0.000 0.267 137 N C -1.634 173.948 175.510 0.120 0.000 1.158 137 N CA 0.820 53.880 53.050 0.016 0.000 0.684 137 N CB -1.041 37.465 38.487 0.031 0.000 0.879 137 N HN 0.469 nan 8.380 nan 0.000 0.553 138 F N -0.685 119.319 119.950 0.089 0.000 2.588 138 F HA 0.798 5.325 4.527 -0.000 0.000 0.314 138 F C -0.946 175.014 175.800 0.267 0.000 1.069 138 F CA -1.268 56.756 58.000 0.041 0.000 0.931 138 F CB 1.364 40.220 39.000 -0.241 0.000 1.260 138 F HN 0.056 nan 8.300 nan 0.000 0.465 139 Y N 2.779 123.328 120.300 0.415 0.000 2.470 139 Y HA 0.676 5.226 4.550 -0.000 0.000 0.341 139 Y C -2.994 173.231 175.900 0.542 0.000 1.021 139 Y CA -2.315 56.056 58.100 0.452 0.000 1.025 139 Y CB 2.878 41.501 38.460 0.273 0.000 1.266 139 Y HN 0.455 nan 8.280 nan 0.000 0.448 140 P HA 0.252 nan 4.420 nan 0.000 0.302 140 P C -0.197 177.045 177.300 -0.097 0.000 1.307 140 P CA -0.282 62.396 63.100 -0.703 0.000 0.754 140 P CB 0.988 32.290 31.700 -0.663 0.000 1.298 141 K N -0.626 119.492 120.400 -0.470 0.000 2.103 141 K HA -0.048 4.272 4.320 -0.000 0.000 0.204 141 K C -0.460 176.150 176.600 0.017 0.000 1.052 141 K CA 1.270 57.242 56.287 -0.525 0.000 0.945 141 K CB -1.261 30.534 32.500 -1.175 0.000 0.722 141 K HN 0.343 nan 8.250 nan 0.000 0.443 142 D N 1.871 122.230 120.400 -0.068 0.000 2.412 142 D HA 0.224 4.864 4.640 -0.000 0.000 0.257 142 D C -0.451 175.903 176.300 0.089 0.000 1.217 142 D CA 0.393 54.389 54.000 -0.007 0.000 0.897 142 D CB 0.621 41.377 40.800 -0.072 0.000 1.132 142 D HN 0.221 nan 8.370 nan 0.000 0.493 143 I N 1.549 122.193 120.570 0.123 0.000 2.913 143 I HA 0.322 4.492 4.170 -0.000 0.000 0.302 143 I C -1.605 174.557 176.117 0.074 0.000 1.246 143 I CA -0.888 60.434 61.300 0.037 0.000 1.010 143 I CB 1.827 39.676 38.000 -0.252 0.000 1.259 143 I HN 0.244 nan 8.210 nan 0.000 0.434 144 N N 5.167 123.874 118.700 0.012 0.000 2.346 144 N HA 0.390 5.130 4.740 -0.000 0.000 0.289 144 N C -1.486 174.011 175.510 -0.022 0.000 1.027 144 N CA -0.328 52.741 53.050 0.032 0.000 0.864 144 N CB 2.963 41.465 38.487 0.024 0.000 1.370 144 N HN 0.260 nan 8.380 nan 0.000 0.481 145 V N 1.877 121.782 119.914 -0.015 0.000 2.483 145 V HA 0.446 4.566 4.120 -0.000 0.000 0.295 145 V C -0.495 175.564 176.094 -0.058 0.000 1.035 145 V CA -0.424 61.821 62.300 -0.092 0.000 0.896 145 V CB 1.561 33.306 31.823 -0.131 0.000 0.986 145 V HN 0.554 nan 8.190 nan 0.000 0.447 146 K N 5.453 125.771 120.400 -0.136 0.000 2.471 146 K HA 0.401 4.721 4.320 -0.000 0.000 0.252 146 K C -1.856 174.669 176.600 -0.125 0.000 0.938 146 K CA -0.602 55.655 56.287 -0.050 0.000 0.796 146 K CB 1.406 33.886 32.500 -0.034 0.000 1.161 146 K HN 0.716 nan 8.250 nan 0.000 0.425 147 W N 3.226 124.527 121.300 0.002 0.000 2.417 147 W HA 0.380 5.039 4.660 -0.000 0.000 0.317 147 W C -0.090 176.426 176.519 -0.005 0.000 1.121 147 W CA -0.485 56.866 57.345 0.010 0.000 1.208 147 W CB 1.346 30.820 29.460 0.023 0.000 1.253 147 W HN 0.228 nan 8.180 nan 0.000 0.533 148 K N 4.472 125.007 120.400 0.226 0.000 2.572 148 K HA 0.384 4.704 4.320 -0.000 0.000 0.244 148 K C -0.919 175.705 176.600 0.041 0.000 0.965 148 K CA -0.615 55.727 56.287 0.091 0.000 0.943 148 K CB 1.110 33.617 32.500 0.011 0.000 1.154 148 K HN 0.360 nan 8.250 nan 0.000 0.447 149 I N 3.410 123.962 120.570 -0.030 0.000 2.337 149 I HA 0.001 4.171 4.170 -0.000 0.000 0.291 149 I C -0.045 175.921 176.117 -0.253 0.000 1.046 149 I CA -0.021 61.121 61.300 -0.264 0.000 1.324 149 I CB 0.646 38.431 38.000 -0.359 0.000 1.409 149 I HN 0.613 nan 8.210 nan 0.000 0.494 150 D N 6.051 126.279 120.400 -0.287 0.000 2.686 150 D HA -0.212 4.428 4.640 -0.000 0.000 0.235 150 D C 1.187 177.433 176.300 -0.089 0.000 1.160 150 D CA 1.469 55.378 54.000 -0.153 0.000 0.645 150 D CB -0.804 39.972 40.800 -0.039 0.000 1.039 150 D HN 1.110 nan 8.370 nan 0.000 0.423 151 G N -1.064 107.684 108.800 -0.087 0.000 2.304 151 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.252 151 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.252 151 G C 0.454 175.333 174.900 -0.035 0.000 1.014 151 G CA 0.764 45.833 45.100 -0.052 0.000 0.619 151 G HN 0.842 nan 8.290 nan 0.000 0.525 152 S N 0.438 116.114 115.700 -0.039 0.000 2.554 152 S HA 0.518 4.988 4.470 -0.000 0.000 0.278 152 S C 0.281 174.877 174.600 -0.007 0.000 1.242 152 S CA -0.010 58.177 58.200 -0.021 0.000 1.051 152 S CB 1.300 64.489 63.200 -0.019 0.000 0.986 152 S HN 0.459 nan 8.310 nan 0.000 0.502 153 E N 1.455 121.662 120.200 0.012 0.000 2.404 153 E HA 0.251 4.601 4.350 -0.000 0.000 0.261 153 E C -0.274 176.351 176.600 0.041 0.000 1.074 153 E CA -0.210 56.214 56.400 0.039 0.000 0.917 153 E CB 0.533 30.255 29.700 0.036 0.000 0.965 153 E HN 0.444 nan 8.360 nan 0.000 0.433 154 R N 1.455 122.003 120.500 0.079 0.000 2.698 154 R HA 0.190 4.530 4.340 -0.000 0.000 0.275 154 R C -0.640 175.705 176.300 0.074 0.000 1.001 154 R CA -0.113 56.020 56.100 0.054 0.000 0.896 154 R CB 1.209 31.526 30.300 0.029 0.000 1.218 154 R HN 0.613 nan 8.270 nan 0.000 0.462 155 Q N 1.025 120.847 119.800 0.037 0.000 2.101 155 Q HA 0.274 4.614 4.340 -0.000 0.000 0.236 155 Q C -0.651 175.356 176.000 0.012 0.000 0.772 155 Q CA -0.289 55.540 55.803 0.044 0.000 0.944 155 Q CB 0.920 29.689 28.738 0.050 0.000 1.171 155 Q HN 0.505 nan 8.270 nan 0.000 0.463 156 N N 0.814 119.509 118.700 -0.009 0.000 2.444 156 N HA 0.394 5.133 4.740 -0.000 0.000 0.271 156 N C 0.501 175.978 175.510 -0.055 0.000 1.069 156 N CA 0.845 53.883 53.050 -0.020 0.000 0.965 156 N CB 1.281 39.760 38.487 -0.013 0.000 1.092 156 N HN 0.286 nan 8.380 nan 0.000 0.476 157 G N 0.111 108.878 108.800 -0.054 0.000 2.132 157 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.234 157 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.234 157 G C -0.327 174.492 174.900 -0.134 0.000 0.989 157 G CA -0.219 44.830 45.100 -0.085 0.000 0.676 157 G HN 0.484 nan 8.290 nan 0.000 0.522 158 V N 1.418 121.266 119.914 -0.109 0.000 2.439 158 V HA 0.660 4.780 4.120 -0.000 0.000 0.282 158 V C 0.566 176.644 176.094 -0.027 0.000 1.039 158 V CA -0.416 61.813 62.300 -0.119 0.000 0.913 158 V CB 1.624 33.415 31.823 -0.053 0.000 0.983 158 V HN 0.295 nan 8.190 nan 0.000 0.460 159 L N 5.555 126.764 121.223 -0.023 0.000 2.372 159 L HA 0.575 4.915 4.340 -0.000 0.000 0.274 159 L C -0.648 176.225 176.870 0.005 0.000 0.988 159 L CA -0.579 54.266 54.840 0.008 0.000 0.833 159 L CB 1.914 43.970 42.059 -0.004 0.000 1.236 159 L HN 0.564 nan 8.230 nan 0.000 0.410 160 N N 1.533 120.218 118.700 -0.025 0.000 2.405 160 N HA 0.495 5.235 4.740 -0.000 0.000 0.299 160 N C -0.914 174.429 175.510 -0.279 0.000 1.075 160 N CA -0.328 52.585 53.050 -0.229 0.000 0.884 160 N CB 2.316 40.568 38.487 -0.392 0.000 1.194 160 N HN 0.399 nan 8.380 nan 0.000 0.491 161 S N 1.157 116.618 115.700 -0.398 0.000 2.575 161 S HA 0.534 5.004 4.470 -0.000 0.000 0.278 161 S C -1.575 172.921 174.600 -0.174 0.000 1.139 161 S CA -0.764 57.367 58.200 -0.115 0.000 0.954 161 S CB 0.573 63.788 63.200 0.025 0.000 1.054 161 S HN 0.399 nan 8.310 nan 0.000 0.483 162 W N 3.320 124.688 121.300 0.114 0.000 2.551 162 W HA 0.332 4.992 4.660 -0.000 0.000 0.330 162 W C 0.738 177.315 176.519 0.096 0.000 1.063 162 W CA -0.896 56.528 57.345 0.131 0.000 1.222 162 W CB 1.544 31.090 29.460 0.145 0.000 1.349 162 W HN 0.738 nan 8.180 nan 0.000 0.536 163 T N -1.028 113.694 114.554 0.281 0.000 2.860 163 T HA 0.067 4.417 4.350 -0.000 0.000 0.299 163 T C 0.202 175.018 174.700 0.194 0.000 1.045 163 T CA -0.572 61.624 62.100 0.161 0.000 1.071 163 T CB 1.325 70.222 68.868 0.047 0.000 0.985 163 T HN 0.201 nan 8.240 nan 0.000 0.537 164 D N 0.678 121.137 120.400 0.098 0.000 2.363 164 D HA 0.046 4.686 4.640 -0.000 0.000 0.240 164 D C 0.514 176.755 176.300 -0.099 0.000 1.236 164 D CA -0.038 54.000 54.000 0.063 0.000 0.927 164 D CB 0.491 41.303 40.800 0.019 0.000 1.150 164 D HN 0.625 nan 8.370 nan 0.000 0.458 165 Q N 0.998 120.671 119.800 -0.213 0.000 2.286 165 Q HA -0.069 4.271 4.340 -0.000 0.000 0.290 165 Q C -0.147 175.679 176.000 -0.291 0.000 1.049 165 Q CA 0.256 55.737 55.803 -0.537 0.000 0.923 165 Q CB 0.581 29.094 28.738 -0.375 0.000 1.183 165 Q HN 0.363 nan 8.270 nan 0.000 0.383 166 D N 1.865 122.083 120.400 -0.304 0.000 2.350 166 D HA 0.008 4.647 4.640 -0.000 0.000 0.249 166 D C -0.131 176.094 176.300 -0.125 0.000 1.119 166 D CA 0.025 53.920 54.000 -0.174 0.000 0.886 166 D CB 1.206 41.911 40.800 -0.159 0.000 1.195 166 D HN 0.495 nan 8.370 nan 0.000 0.437 167 S N 2.930 118.580 115.700 -0.084 0.000 2.555 167 S HA -0.069 4.401 4.470 -0.000 0.000 0.230 167 S C 1.097 175.673 174.600 -0.039 0.000 0.978 167 S CA 0.657 58.823 58.200 -0.056 0.000 0.934 167 S CB 0.280 63.455 63.200 -0.041 0.000 0.766 167 S HN 0.461 nan 8.310 nan 0.000 0.533 168 K N 0.910 121.281 120.400 -0.048 0.000 2.410 168 K HA 0.106 4.425 4.320 -0.000 0.000 0.204 168 K C 1.022 177.595 176.600 -0.045 0.000 1.268 168 K CA 0.939 57.206 56.287 -0.034 0.000 0.896 168 K CB 0.077 32.562 32.500 -0.025 0.000 1.401 168 K HN 0.270 nan 8.250 nan 0.000 0.479 169 D N -0.838 119.526 120.400 -0.060 0.000 2.349 169 D HA 0.107 4.747 4.640 -0.000 0.000 0.214 169 D C -0.174 176.071 176.300 -0.092 0.000 1.063 169 D CA 0.142 54.104 54.000 -0.064 0.000 0.847 169 D CB 0.427 41.197 40.800 -0.050 0.000 0.933 169 D HN -0.074 nan 8.370 nan 0.000 0.513 170 S N -0.864 114.768 115.700 -0.113 0.000 3.319 170 S HA -0.239 4.230 4.470 -0.000 0.000 0.319 170 S C 0.768 175.270 174.600 -0.163 0.000 1.236 170 S CA 1.169 59.281 58.200 -0.147 0.000 0.964 170 S CB -2.398 60.722 63.200 -0.133 0.000 1.040 170 S HN 0.865 nan 8.310 nan 0.000 0.620 171 T N -1.506 112.950 114.554 -0.163 0.000 2.771 171 T HA 0.667 5.017 4.350 -0.000 0.000 0.290 171 T C -0.067 174.370 174.700 -0.438 0.000 1.005 171 T CA -0.375 61.651 62.100 -0.122 0.000 0.944 171 T CB 0.658 69.485 68.868 -0.069 0.000 1.147 171 T HN 0.192 nan 8.240 nan 0.000 0.534 172 Y N -1.215 118.845 120.300 -0.400 0.000 2.630 172 Y HA 0.662 5.212 4.550 0.000 0.000 0.337 172 Y C 0.326 175.729 175.900 -0.827 0.000 1.051 172 Y CA -0.849 56.896 58.100 -0.592 0.000 1.121 172 Y CB 2.678 40.712 38.460 -0.709 0.000 1.299 172 Y HN 0.798 nan 8.280 nan 0.000 0.498 173 S N 1.701 117.254 115.700 -0.245 0.000 2.541 173 S HA 0.657 5.127 4.470 -0.000 0.000 0.271 173 S C -1.379 173.316 174.600 0.159 0.000 1.133 173 S CA -0.836 57.341 58.200 -0.038 0.000 0.876 173 S CB 1.886 65.058 63.200 -0.046 0.000 1.105 173 S HN 0.577 nan 8.310 nan 0.000 0.470 174 M N 2.390 122.130 119.600 0.234 0.000 2.550 174 M HA 0.582 5.062 4.480 -0.000 0.000 0.292 174 M C -1.486 174.849 176.300 0.058 0.000 1.221 174 M CA -0.456 54.854 55.300 0.017 0.000 0.873 174 M CB 2.263 34.833 32.600 -0.049 0.000 1.727 174 M HN 0.805 nan 8.290 nan 0.000 0.459 175 S N 1.232 116.917 115.700 -0.025 0.000 2.547 175 S HA 0.674 5.144 4.470 -0.000 0.000 0.281 175 S C -1.320 173.299 174.600 0.032 0.000 1.118 175 S CA -0.579 57.714 58.200 0.154 0.000 0.947 175 S CB 2.075 65.455 63.200 0.301 0.000 1.053 175 S HN 0.609 nan 8.310 nan 0.000 0.482 176 S N 1.743 117.524 115.700 0.135 0.000 2.552 176 S HA 0.713 5.183 4.470 -0.000 0.000 0.314 176 S C -1.033 173.769 174.600 0.336 0.000 1.099 176 S CA -0.402 57.937 58.200 0.232 0.000 1.070 176 S CB 1.182 64.590 63.200 0.348 0.000 0.998 176 S HN 0.814 nan 8.310 nan 0.000 0.474 177 T N 4.887 119.530 114.554 0.148 0.000 2.833 177 T HA 0.355 4.705 4.350 -0.000 0.000 0.297 177 T C -0.879 173.669 174.700 -0.252 0.000 1.015 177 T CA -0.413 61.678 62.100 -0.015 0.000 0.963 177 T CB 0.863 69.708 68.868 -0.039 0.000 0.955 177 T HN 0.443 nan 8.240 nan 0.000 0.449 178 L N 4.543 125.387 121.223 -0.632 0.000 2.260 178 L HA 0.509 4.848 4.340 -0.000 0.000 0.289 178 L C -0.152 176.440 176.870 -0.463 0.000 1.057 178 L CA 0.322 54.694 54.840 -0.779 0.000 0.811 178 L CB 0.361 41.541 42.059 -1.464 0.000 1.184 178 L HN 0.536 nan 8.230 nan 0.000 0.429 179 T N 6.716 121.090 114.554 -0.300 0.000 2.771 179 T HA 0.665 5.015 4.350 -0.000 0.000 0.281 179 T C -0.100 174.502 174.700 -0.162 0.000 0.982 179 T CA -0.292 61.679 62.100 -0.214 0.000 0.978 179 T CB 0.857 69.636 68.868 -0.148 0.000 0.930 179 T HN 0.473 nan 8.240 nan 0.000 0.447 180 L N 1.693 122.831 121.223 -0.142 0.000 2.230 180 L HA 0.653 4.993 4.340 -0.000 0.000 0.255 180 L C 0.757 177.610 176.870 -0.029 0.000 1.039 180 L CA -1.348 53.457 54.840 -0.058 0.000 0.846 180 L CB 1.849 43.909 42.059 0.003 0.000 1.419 180 L HN 0.601 nan 8.230 nan 0.000 0.435 181 T N -3.171 111.396 114.554 0.022 0.000 2.882 181 T HA 0.143 4.493 4.350 -0.000 0.000 0.287 181 T C 0.745 175.497 174.700 0.086 0.000 1.014 181 T CA -0.659 61.462 62.100 0.035 0.000 1.049 181 T CB 1.538 70.431 68.868 0.041 0.000 1.001 181 T HN 0.645 nan 8.240 nan 0.000 0.525 182 K N 0.382 120.830 120.400 0.081 0.000 2.057 182 K HA -0.187 4.133 4.320 -0.000 0.000 0.207 182 K C 1.296 177.998 176.600 0.170 0.000 1.049 182 K CA 1.748 58.121 56.287 0.144 0.000 0.931 182 K CB -0.283 32.276 32.500 0.098 0.000 0.714 182 K HN 0.591 nan 8.250 nan 0.000 0.440 183 D N 0.645 121.110 120.400 0.107 0.000 2.097 183 D HA -0.185 4.455 4.640 -0.000 0.000 0.195 183 D C 1.853 178.218 176.300 0.109 0.000 0.989 183 D CA 1.349 55.400 54.000 0.085 0.000 0.827 183 D CB -0.154 40.678 40.800 0.054 0.000 0.966 183 D HN 0.406 nan 8.370 nan 0.000 0.456 184 E N -0.168 120.112 120.200 0.133 0.000 2.153 184 E HA -0.219 4.131 4.350 -0.000 0.000 0.194 184 E C 2.045 178.822 176.600 0.295 0.000 0.988 184 E CA 0.823 57.329 56.400 0.177 0.000 0.811 184 E CB -0.402 29.383 29.700 0.140 0.000 0.746 184 E HN 0.418 nan 8.360 nan 0.000 0.466 185 Y N 0.907 121.304 120.300 0.160 0.000 2.337 185 Y HA 0.119 4.669 4.550 -0.000 0.000 0.293 185 Y C 1.523 177.592 175.900 0.282 0.000 1.123 185 Y CA 1.560 59.803 58.100 0.238 0.000 1.201 185 Y CB 0.039 38.550 38.460 0.086 0.000 1.011 185 Y HN 0.053 nan 8.280 nan 0.000 0.545 186 E N 0.528 120.722 120.200 -0.011 0.000 2.427 186 E HA -0.115 4.235 4.350 -0.000 0.000 0.196 186 E C 1.446 177.985 176.600 -0.101 0.000 1.028 186 E CA 0.544 56.854 56.400 -0.149 0.000 0.864 186 E CB -0.066 29.616 29.700 -0.030 0.000 0.813 186 E HN 0.572 nan 8.360 nan 0.000 0.514 187 R N 0.433 120.904 120.500 -0.049 0.000 2.391 187 R HA 0.105 4.445 4.340 -0.000 0.000 0.249 187 R C 0.105 176.135 176.300 -0.449 0.000 0.957 187 R CA 0.155 56.142 56.100 -0.188 0.000 1.093 187 R CB 0.075 30.267 30.300 -0.179 0.000 1.156 187 R HN 0.076 nan 8.270 nan 0.000 0.526 188 H N -1.170 117.828 119.070 -0.121 0.000 2.960 188 H HA 0.228 4.784 4.556 -0.000 0.000 0.338 188 H C -0.417 174.759 175.328 -0.254 0.000 1.261 188 H CA -0.917 55.009 56.048 -0.203 0.000 1.136 188 H CB 1.866 31.456 29.762 -0.286 0.000 1.875 188 H HN -0.003 nan 8.280 nan 0.000 0.550 189 N N -0.133 118.460 118.700 -0.177 0.000 2.529 189 N HA -0.069 4.671 4.740 -0.000 0.000 0.231 189 N C -0.094 175.263 175.510 -0.255 0.000 1.072 189 N CA 0.326 53.279 53.050 -0.161 0.000 0.854 189 N CB 0.994 39.419 38.487 -0.103 0.000 1.465 189 N HN 0.368 nan 8.380 nan 0.000 0.452 190 S N 0.355 115.832 115.700 -0.371 0.000 2.438 190 S HA 0.428 4.898 4.470 -0.000 0.000 0.316 190 S C -1.453 172.802 174.600 -0.574 0.000 1.084 190 S CA -0.542 57.436 58.200 -0.369 0.000 1.107 190 S CB 0.100 63.170 63.200 -0.216 0.000 0.981 190 S HN 0.174 nan 8.310 nan 0.000 0.466 191 Y N 2.772 122.825 120.300 -0.411 0.000 2.341 191 Y HA 0.536 5.086 4.550 -0.000 0.000 0.338 191 Y C 0.832 176.622 175.900 -0.184 0.000 0.965 191 Y CA -0.521 57.411 58.100 -0.281 0.000 1.108 191 Y CB 2.278 40.505 38.460 -0.389 0.000 1.180 191 Y HN 0.791 nan 8.280 nan 0.000 0.458 192 T N -0.306 114.316 114.554 0.114 0.000 2.906 192 T HA 0.543 4.893 4.350 -0.000 0.000 0.295 192 T C -1.362 173.233 174.700 -0.175 0.000 1.061 192 T CA -0.771 61.319 62.100 -0.016 0.000 1.000 192 T CB 1.472 70.305 68.868 -0.058 0.000 1.103 192 T HN 0.699 nan 8.240 nan 0.000 0.486 193 c N 2.467 120.862 118.600 -0.341 0.000 2.319 193 c HA 0.598 5.167 4.570 -0.000 0.000 0.323 193 c C -0.297 173.578 174.090 -0.359 0.000 1.277 193 c CA -0.365 55.587 56.329 -0.627 0.000 1.517 193 c CB -0.139 41.971 42.510 -0.668 0.000 2.206 193 c HN 0.959 nan 8.230 nan 0.000 0.486 194 E N 3.778 123.782 120.200 -0.327 0.000 2.102 194 E HA 0.476 4.826 4.350 -0.000 0.000 0.263 194 E C -0.522 175.974 176.600 -0.174 0.000 0.894 194 E CA -0.101 56.184 56.400 -0.192 0.000 0.746 194 E CB 1.628 31.252 29.700 -0.127 0.000 1.129 194 E HN 0.784 nan 8.360 nan 0.000 0.416 195 A N 3.110 125.839 122.820 -0.151 0.000 2.260 195 A HA 0.451 4.770 4.320 -0.000 0.000 0.308 195 A C -0.109 177.422 177.584 -0.089 0.000 1.254 195 A CA -0.328 51.625 52.037 -0.140 0.000 0.874 195 A CB 0.778 19.683 19.000 -0.158 0.000 1.153 195 A HN 0.408 nan 8.150 nan 0.000 0.527 196 T N 3.455 117.968 114.554 -0.068 0.000 2.786 196 T HA 0.541 4.891 4.350 -0.000 0.000 0.283 196 T C -0.846 173.862 174.700 0.012 0.000 0.992 196 T CA -0.133 61.951 62.100 -0.027 0.000 0.954 196 T CB 0.349 69.199 68.868 -0.030 0.000 0.934 196 T HN 0.739 nan 8.240 nan 0.000 0.440 197 H N 2.205 121.218 119.070 -0.095 0.000 3.038 197 H HA 0.268 4.824 4.556 -0.000 0.000 0.362 197 H C 0.809 176.111 175.328 -0.043 0.000 1.167 197 H CA -0.609 55.381 56.048 -0.097 0.000 1.197 197 H CB 1.739 31.405 29.762 -0.160 0.000 1.840 197 H HN 0.615 nan 8.280 nan 0.000 0.540 198 K N 1.536 121.545 120.400 -0.650 0.000 2.248 198 K HA -0.227 4.093 4.320 -0.000 0.000 0.208 198 K C 1.128 177.615 176.600 -0.189 0.000 1.044 198 K CA 2.634 58.667 56.287 -0.424 0.000 0.933 198 K CB -0.116 32.079 32.500 -0.508 0.000 0.723 198 K HN 0.653 nan 8.250 nan 0.000 0.475 199 T N -2.384 112.139 114.554 -0.052 0.000 3.160 199 T HA 0.080 4.430 4.350 -0.000 0.000 0.257 199 T C 0.605 175.360 174.700 0.092 0.000 1.147 199 T CA 0.183 62.364 62.100 0.135 0.000 1.064 199 T CB 0.228 69.285 68.868 0.316 0.000 0.949 199 T HN 0.116 nan 8.240 nan 0.000 0.526 200 S N -0.474 115.258 115.700 0.054 0.000 2.550 200 S HA 0.490 4.959 4.470 -0.000 0.000 0.270 200 S C 0.693 175.297 174.600 0.006 0.000 1.145 200 S CA -0.228 57.992 58.200 0.034 0.000 0.852 200 S CB 1.573 64.799 63.200 0.044 0.000 1.119 200 S HN 0.307 nan 8.310 nan 0.000 0.465 201 T N 0.161 114.716 114.554 0.002 0.000 3.040 201 T HA 0.187 4.537 4.350 -0.000 0.000 0.252 201 T C 0.752 175.447 174.700 -0.008 0.000 1.064 201 T CA 0.453 62.548 62.100 -0.007 0.000 1.110 201 T CB -0.305 68.559 68.868 -0.007 0.000 0.921 201 T HN 0.741 nan 8.240 nan 0.000 0.480 202 S N 2.461 118.158 115.700 -0.005 0.000 2.410 202 S HA 0.534 5.004 4.470 -0.000 0.000 0.304 202 S C -2.944 171.649 174.600 -0.012 0.000 1.095 202 S CA -1.577 56.617 58.200 -0.009 0.000 1.089 202 S CB 0.569 63.764 63.200 -0.007 0.000 0.968 202 S HN -0.012 nan 8.310 nan 0.000 0.480 203 P HA 0.007 nan 4.420 nan 0.000 0.263 203 P C -0.453 176.826 177.300 -0.036 0.000 1.168 203 P CA 0.294 63.376 63.100 -0.031 0.000 0.759 203 P CB 0.217 31.893 31.700 -0.039 0.000 0.782 204 I N 3.405 123.948 120.570 -0.044 0.000 2.379 204 I HA 0.144 4.314 4.170 -0.000 0.000 0.290 204 I C 0.426 176.498 176.117 -0.075 0.000 1.063 204 I CA -0.521 60.749 61.300 -0.050 0.000 1.351 204 I CB 0.558 38.528 38.000 -0.049 0.000 1.410 204 I HN 0.083 nan 8.210 nan 0.000 0.505 205 V N 4.157 124.031 119.914 -0.068 0.000 2.487 205 V HA 0.590 4.709 4.120 -0.000 0.000 0.298 205 V C -0.492 175.557 176.094 -0.075 0.000 1.028 205 V CA -0.775 61.474 62.300 -0.085 0.000 0.860 205 V CB 1.768 33.548 31.823 -0.072 0.000 0.991 205 V HN 0.590 nan 8.190 nan 0.000 0.427 206 K N 3.131 123.474 120.400 -0.095 0.000 2.318 206 K HA 0.867 5.186 4.320 -0.000 0.000 0.249 206 K C -0.518 176.054 176.600 -0.047 0.000 0.942 206 K CA -0.284 55.962 56.287 -0.068 0.000 0.808 206 K CB 2.379 34.828 32.500 -0.085 0.000 1.189 206 K HN 1.147 nan 8.250 nan 0.000 0.428 207 S N 0.837 116.545 115.700 0.013 0.000 2.611 207 S HA 0.751 5.221 4.470 -0.000 0.000 0.268 207 S C -1.190 173.515 174.600 0.175 0.000 1.156 207 S CA -1.027 57.209 58.200 0.061 0.000 0.817 207 S CB 1.056 64.241 63.200 -0.025 0.000 1.122 207 S HN 0.546 nan 8.310 nan 0.000 0.466 208 F N -0.633 119.363 119.950 0.076 0.000 2.613 208 F HA 0.804 5.331 4.527 -0.000 0.000 0.310 208 F C -1.390 174.489 175.800 0.131 0.000 1.085 208 F CA -0.955 57.094 58.000 0.082 0.000 0.945 208 F CB 1.346 40.395 39.000 0.082 0.000 1.298 208 F HN 0.552 nan 8.300 nan 0.000 0.455 209 N N 2.004 120.779 118.700 0.126 0.000 2.342 209 N HA 0.346 5.086 4.740 -0.000 0.000 0.293 209 N C 0.166 175.803 175.510 0.211 0.000 1.026 209 N CA -0.777 52.294 53.050 0.036 0.000 0.857 209 N CB 2.396 40.885 38.487 0.003 0.000 1.256 209 N HN 0.722 nan 8.380 nan 0.000 0.484 210 R N 0.639 121.255 120.500 0.193 0.000 2.200 210 R HA -0.009 4.330 4.340 -0.000 0.000 0.234 210 R C 1.080 177.459 176.300 0.133 0.000 1.127 210 R CA 0.865 57.105 56.100 0.233 0.000 0.989 210 R CB -0.058 30.328 30.300 0.144 0.000 0.869 210 R HN 0.650 nan 8.270 nan 0.000 0.459 211 A N 0.000 122.868 122.820 0.080 0.000 2.254 211 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 211 A CA 0.000 52.070 52.037 0.055 0.000 0.836 211 A CB 0.000 19.016 19.000 0.027 0.000 0.831 211 A HN 0.000 nan 8.150 nan 0.000 0.486