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 1oni_1_C DATA FIRST_RESID 2 DATA SEQUENCE SSLIRRVIST AKAPGAIGPY SQAVLVDRTI YISGQIGMDP SSGQLVSGGV DATA SEQUENCE AEEAKQALKN MGEILKAAGC DFTNVVKTTV LLADINDFNT VNEIYKQYFK DATA SEQUENCE SNFPARAAYQ VAALPKGSRI EIEAVAIQGP LTTA 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.605 174.600 0.009 0.000 1.055 2 S CA 0.000 58.205 58.200 0.008 0.000 1.107 2 S CB 0.000 63.204 63.200 0.007 0.000 0.593 3 S N 3.425 119.130 115.700 0.009 0.000 2.528 3 S HA 0.631 5.102 4.470 0.001 0.000 0.277 3 S C -0.321 174.286 174.600 0.012 0.000 1.297 3 S CA -0.496 57.710 58.200 0.010 0.000 1.052 3 S CB 0.200 63.405 63.200 0.008 0.000 0.917 3 S HN 0.478 nan 8.310 nan 0.000 0.492 4 L N 3.898 125.130 121.223 0.014 0.000 2.325 4 L HA 0.576 4.917 4.340 0.001 0.000 0.278 4 L C -0.055 176.826 176.870 0.018 0.000 1.023 4 L CA -0.921 53.930 54.840 0.018 0.000 0.811 4 L CB 1.262 43.335 42.059 0.023 0.000 1.249 4 L HN 0.614 nan 8.230 nan 0.000 0.431 5 I N 2.880 123.461 120.570 0.018 0.000 2.396 5 I HA 0.354 4.524 4.170 0.001 0.000 0.292 5 I C 0.174 176.306 176.117 0.024 0.000 0.999 5 I CA -0.376 60.935 61.300 0.018 0.000 1.310 5 I CB 1.263 39.271 38.000 0.014 0.000 1.404 5 I HN 0.556 nan 8.210 nan 0.000 0.496 6 R N 6.807 127.322 120.500 0.025 0.000 2.338 6 R HA 0.506 4.847 4.340 0.001 0.000 0.317 6 R C -1.029 175.288 176.300 0.028 0.000 0.968 6 R CA -0.687 55.433 56.100 0.033 0.000 0.849 6 R CB 1.391 31.709 30.300 0.031 0.000 1.128 6 R HN 0.680 nan 8.270 nan 0.000 0.448 7 R N 3.874 124.393 120.500 0.032 0.000 2.480 7 R HA 0.310 4.650 4.340 0.001 0.000 0.306 7 R C -1.210 175.109 176.300 0.031 0.000 0.958 7 R CA -0.614 55.501 56.100 0.025 0.000 0.861 7 R CB 1.784 32.096 30.300 0.019 0.000 1.171 7 R HN 0.341 nan 8.270 nan 0.000 0.445 8 V N 6.224 126.153 119.914 0.026 0.000 2.488 8 V HA 0.194 4.315 4.120 0.001 0.000 0.277 8 V C 0.519 176.627 176.094 0.023 0.000 1.046 8 V CA -0.435 61.883 62.300 0.029 0.000 0.986 8 V CB 1.137 32.973 31.823 0.022 0.000 0.989 8 V HN 0.624 nan 8.190 nan 0.000 0.475 9 I N 4.251 124.838 120.570 0.028 0.000 2.395 9 I HA 0.378 4.549 4.170 0.001 0.000 0.289 9 I C 0.394 176.522 176.117 0.017 0.000 1.023 9 I CA 0.561 61.871 61.300 0.018 0.000 1.350 9 I CB 1.150 39.160 38.000 0.017 0.000 1.409 9 I HN 0.624 nan 8.210 nan 0.000 0.507 10 S N 4.009 119.714 115.700 0.008 0.000 2.575 10 S HA 0.653 5.124 4.470 0.001 0.000 0.278 10 S C -0.641 173.959 174.600 0.001 0.000 1.139 10 S CA -0.368 57.835 58.200 0.005 0.000 0.954 10 S CB 1.415 64.615 63.200 -0.001 0.000 1.054 10 S HN 0.790 nan 8.310 nan 0.000 0.483 11 T N 2.350 116.906 114.554 0.002 0.000 2.993 11 T HA 0.613 4.964 4.350 0.001 0.000 0.312 11 T C 0.599 175.300 174.700 0.002 0.000 1.115 11 T CA 0.129 62.229 62.100 -0.001 0.000 1.027 11 T CB 1.205 70.071 68.868 -0.004 0.000 1.116 11 T HN 0.746 nan 8.240 nan 0.000 0.464 12 A N 3.532 126.352 122.820 0.000 0.000 2.209 12 A HA 0.177 4.498 4.320 0.001 0.000 0.212 12 A C 1.851 179.438 177.584 0.005 0.000 1.158 12 A CA 0.717 52.755 52.037 0.002 0.000 0.742 12 A CB -0.346 18.654 19.000 -0.000 0.000 0.790 12 A HN 0.853 nan 8.150 nan 0.000 0.472 13 K N -0.317 120.086 120.400 0.005 0.000 2.486 13 K HA 0.226 4.546 4.320 0.001 0.000 0.194 13 K C 0.590 177.197 176.600 0.012 0.000 1.033 13 K CA 0.554 56.846 56.287 0.008 0.000 1.004 13 K CB -0.037 32.465 32.500 0.005 0.000 0.798 13 K HN 0.477 nan 8.250 nan 0.000 0.495 14 A N 1.678 124.506 122.820 0.013 0.000 2.386 14 A HA 0.529 4.850 4.320 0.001 0.000 0.308 14 A C -2.743 174.856 177.584 0.026 0.000 1.128 14 A CA -1.953 50.097 52.037 0.021 0.000 0.789 14 A CB 0.886 19.899 19.000 0.023 0.000 1.325 14 A HN -0.177 nan 8.150 nan 0.000 0.437 15 P HA 0.237 nan 4.420 nan 0.000 0.265 15 P C 0.407 177.732 177.300 0.041 0.000 1.193 15 P CA 0.505 63.628 63.100 0.039 0.000 0.765 15 P CB 0.565 32.298 31.700 0.054 0.000 0.823 16 G N 2.510 111.320 108.800 0.016 0.000 2.569 16 G HA2 0.400 4.361 3.960 0.001 0.000 0.249 16 G HA3 0.400 4.361 3.960 0.001 0.000 0.249 16 G C -0.215 174.664 174.900 -0.035 0.000 1.216 16 G CA -0.289 44.803 45.100 -0.014 0.000 0.845 16 G HN 0.632 nan 8.290 nan 0.000 0.568 17 A N 0.429 123.158 122.820 -0.151 0.000 2.511 17 A HA 0.355 4.676 4.320 0.001 0.000 0.242 17 A C 1.041 178.447 177.584 -0.296 0.000 1.069 17 A CA 0.062 51.831 52.037 -0.446 0.000 0.763 17 A CB -0.150 18.329 19.000 -0.867 0.000 1.001 17 A HN 1.168 nan 8.150 nan 0.000 0.498 18 I N 0.294 120.776 120.570 -0.147 0.000 3.877 18 I HA 0.582 4.753 4.170 0.001 0.000 0.332 18 I C 0.594 176.718 176.117 0.013 0.000 1.525 18 I CA 0.164 61.452 61.300 -0.021 0.000 1.146 18 I CB -0.053 37.994 38.000 0.078 0.000 1.137 18 I HN 0.564 nan 8.210 nan 0.000 0.424 19 G N 1.379 110.105 108.800 -0.124 0.000 2.663 19 G HA2 0.500 4.460 3.960 0.001 0.000 0.299 19 G HA3 0.500 4.460 3.960 0.001 0.000 0.299 19 G C -3.011 171.811 174.900 -0.129 0.000 1.372 19 G CA -0.803 44.319 45.100 0.037 0.000 0.781 19 G HN -0.085 nan 8.290 nan 0.000 0.491 20 P HA 0.271 nan 4.420 nan 0.000 0.226 20 P C -1.458 175.902 177.300 0.100 0.000 1.783 20 P CA 0.054 63.162 63.100 0.013 0.000 0.980 20 P CB -0.960 30.767 31.700 0.046 0.000 1.967 21 Y N -2.560 117.744 120.300 0.007 0.000 2.625 21 Y HA 0.718 5.268 4.550 0.001 0.000 0.338 21 Y C -0.515 175.392 175.900 0.011 0.000 1.123 21 Y CA -1.480 56.625 58.100 0.009 0.000 1.046 21 Y CB 0.462 38.929 38.460 0.012 0.000 1.299 21 Y HN -0.211 nan 8.280 nan 0.000 0.464 22 S N 0.811 116.630 115.700 0.199 0.000 2.608 22 S HA 0.223 4.694 4.470 0.001 0.000 0.291 22 S C 0.530 175.266 174.600 0.226 0.000 1.146 22 S CA -0.850 57.422 58.200 0.120 0.000 1.043 22 S CB 1.719 64.966 63.200 0.079 0.000 1.037 22 S HN 0.843 nan 8.310 nan 0.000 0.520 23 Q N 0.525 120.415 119.800 0.150 0.000 2.096 23 Q HA 0.049 4.390 4.340 0.001 0.000 0.204 23 Q C 0.422 176.491 176.000 0.115 0.000 0.982 23 Q CA 1.184 57.077 55.803 0.150 0.000 0.850 23 Q CB 0.017 28.807 28.738 0.086 0.000 0.901 23 Q HN 0.752 nan 8.270 nan 0.000 0.422 24 A N -0.831 122.046 122.820 0.094 0.000 2.597 24 A HA 0.570 4.890 4.320 0.001 0.000 0.292 24 A C -1.629 176.008 177.584 0.089 0.000 1.057 24 A CA -0.701 51.390 52.037 0.090 0.000 0.674 24 A CB 1.600 20.635 19.000 0.058 0.000 1.278 24 A HN -0.050 nan 8.150 nan 0.000 0.416 25 V N 1.425 121.411 119.914 0.120 0.000 2.531 25 V HA 0.599 4.720 4.120 0.001 0.000 0.301 25 V C -0.866 175.310 176.094 0.137 0.000 1.034 25 V CA -0.453 61.918 62.300 0.118 0.000 0.865 25 V CB 1.435 33.332 31.823 0.124 0.000 0.995 25 V HN 0.986 nan 8.190 nan 0.000 0.424 26 L N 6.193 127.468 121.223 0.087 0.000 2.296 26 L HA 0.886 5.226 4.340 0.001 0.000 0.286 26 L C -0.698 176.219 176.870 0.078 0.000 1.023 26 L CA -0.098 54.781 54.840 0.066 0.000 0.812 26 L CB 1.666 43.741 42.059 0.028 0.000 1.223 26 L HN 0.526 nan 8.230 nan 0.000 0.421 27 V N 5.123 125.093 119.914 0.093 0.000 2.612 27 V HA 0.434 4.555 4.120 0.001 0.000 0.301 27 V C -0.331 175.801 176.094 0.063 0.000 1.059 27 V CA -0.212 62.138 62.300 0.083 0.000 0.886 27 V CB 1.435 33.325 31.823 0.111 0.000 1.007 27 V HN 0.914 nan 8.190 nan 0.000 0.426 28 D N 5.171 125.595 120.400 0.040 0.000 2.751 28 D HA -0.206 4.435 4.640 0.001 0.000 0.233 28 D C 1.022 177.332 176.300 0.017 0.000 1.149 28 D CA 1.635 55.652 54.000 0.029 0.000 0.682 28 D CB -0.382 40.440 40.800 0.036 0.000 1.068 28 D HN 0.954 nan 8.370 nan 0.000 0.429 29 R N -3.531 116.973 120.500 0.007 0.000 2.977 29 R HA -0.123 4.218 4.340 0.001 0.000 0.441 29 R C -0.142 176.134 176.300 -0.040 0.000 0.457 29 R CA 1.366 57.459 56.100 -0.012 0.000 1.432 29 R CB -2.298 27.997 30.300 -0.009 0.000 2.015 29 R HN 0.390 nan 8.270 nan 0.000 0.316 30 T N 2.335 116.860 114.554 -0.049 0.000 2.799 30 T HA 0.686 5.037 4.350 0.001 0.000 0.286 30 T C 0.457 175.043 174.700 -0.189 0.000 0.973 30 T CA -0.251 61.752 62.100 -0.162 0.000 1.035 30 T CB 1.538 70.291 68.868 -0.192 0.000 0.932 30 T HN 0.074 nan 8.240 nan 0.000 0.469 31 I N 3.410 123.822 120.570 -0.263 0.000 2.382 31 I HA 0.328 4.499 4.170 0.001 0.000 0.286 31 I C -0.973 174.973 176.117 -0.285 0.000 1.002 31 I CA -0.935 60.266 61.300 -0.165 0.000 1.135 31 I CB 1.075 39.023 38.000 -0.087 0.000 1.288 31 I HN 0.603 nan 8.210 nan 0.000 0.448 32 Y N 6.657 126.968 120.300 0.019 0.000 2.367 32 Y HA 0.502 5.052 4.550 0.001 0.000 0.342 32 Y C 0.182 176.096 175.900 0.022 0.000 0.979 32 Y CA -0.447 57.666 58.100 0.022 0.000 1.161 32 Y CB 0.984 39.457 38.460 0.022 0.000 1.155 32 Y HN 0.376 nan 8.280 nan 0.000 0.503 33 I N 2.778 123.419 120.570 0.118 0.000 2.336 33 I HA 0.235 4.406 4.170 0.001 0.000 0.292 33 I C 0.192 176.355 176.117 0.076 0.000 0.991 33 I CA -0.512 60.836 61.300 0.080 0.000 1.227 33 I CB 1.358 39.384 38.000 0.043 0.000 1.366 33 I HN 0.556 nan 8.210 nan 0.000 0.466 34 S N 3.574 119.312 115.700 0.064 0.000 2.569 34 S HA 0.123 4.594 4.470 0.001 0.000 0.274 34 S C 0.655 175.245 174.600 -0.017 0.000 1.353 34 S CA -0.472 57.732 58.200 0.006 0.000 1.023 34 S CB 0.703 63.893 63.200 -0.016 0.000 0.876 34 S HN 0.830 nan 8.310 nan 0.000 0.540 35 G N 1.891 110.652 108.800 -0.066 0.000 2.272 35 G HA2 0.208 4.169 3.960 0.001 0.000 0.247 35 G HA3 0.208 4.169 3.960 0.001 0.000 0.247 35 G C -0.370 174.500 174.900 -0.050 0.000 1.272 35 G CA -0.301 44.766 45.100 -0.055 0.000 0.921 35 G HN 0.458 nan 8.290 nan 0.000 0.495 36 Q N 0.643 120.437 119.800 -0.010 0.000 2.282 36 Q HA 0.537 4.878 4.340 0.001 0.000 0.260 36 Q C 0.550 176.551 176.000 0.002 0.000 0.964 36 Q CA -0.475 55.331 55.803 0.005 0.000 0.880 36 Q CB 2.178 30.929 28.738 0.022 0.000 1.286 36 Q HN 0.716 nan 8.270 nan 0.000 0.445 37 I N -3.114 117.460 120.570 0.007 0.000 3.133 37 I HA 0.706 4.877 4.170 0.001 0.000 0.311 37 I C 0.843 176.968 176.117 0.013 0.000 1.072 37 I CA -1.362 59.942 61.300 0.006 0.000 1.015 37 I CB 1.565 39.568 38.000 0.005 0.000 1.233 37 I HN 0.535 nan 8.210 nan 0.000 0.473 38 G N 2.098 110.905 108.800 0.011 0.000 3.397 38 G HA2 0.208 4.169 3.960 0.001 0.000 0.248 38 G HA3 0.208 4.169 3.960 0.001 0.000 0.248 38 G C 0.042 174.952 174.900 0.017 0.000 1.284 38 G CA -0.240 44.867 45.100 0.013 0.000 1.570 38 G HN 0.574 nan 8.290 nan 0.000 0.587 39 M N 0.852 120.465 119.600 0.023 0.000 2.235 39 M HA 0.210 4.691 4.480 0.001 0.000 0.351 39 M C -0.494 175.821 176.300 0.025 0.000 1.178 39 M CA -0.614 54.702 55.300 0.026 0.000 1.143 39 M CB 1.053 33.674 32.600 0.035 0.000 1.530 39 M HN 0.040 nan 8.290 nan 0.000 0.461 40 D N 5.583 125.997 120.400 0.022 0.000 2.277 40 D HA 0.216 4.857 4.640 0.001 0.000 0.249 40 D C -2.061 174.251 176.300 0.021 0.000 1.134 40 D CA -1.876 52.136 54.000 0.021 0.000 0.863 40 D CB 1.652 42.463 40.800 0.018 0.000 1.143 40 D HN 0.335 nan 8.370 nan 0.000 0.458 41 P HA -0.155 nan 4.420 nan 0.000 0.216 41 P C 1.243 178.551 177.300 0.014 0.000 1.150 41 P CA 1.339 64.451 63.100 0.019 0.000 0.843 41 P CB 0.127 31.837 31.700 0.017 0.000 0.787 42 S N -1.470 114.238 115.700 0.013 0.000 2.470 42 S HA -0.028 4.443 4.470 0.001 0.000 0.225 42 S C 1.901 176.507 174.600 0.010 0.000 1.006 42 S CA 1.020 59.226 58.200 0.010 0.000 0.934 42 S CB -1.047 62.159 63.200 0.009 0.000 0.778 42 S HN 0.265 nan 8.310 nan 0.000 0.517 43 S N 0.390 116.097 115.700 0.012 0.000 2.497 43 S HA 0.465 4.936 4.470 0.001 0.000 0.221 43 S C 1.624 176.231 174.600 0.013 0.000 1.037 43 S CA 0.485 58.692 58.200 0.011 0.000 0.920 43 S CB -0.546 62.661 63.200 0.012 0.000 0.800 43 S HN 1.395 nan 8.310 nan 0.000 0.505 44 G N 1.167 109.977 108.800 0.016 0.000 2.198 44 G HA2 -0.216 3.745 3.960 0.001 0.000 0.260 44 G HA3 -0.216 3.745 3.960 0.001 0.000 0.260 44 G C -0.300 174.613 174.900 0.022 0.000 1.025 44 G CA 0.356 45.468 45.100 0.020 0.000 0.769 44 G HN 0.642 nan 8.290 nan 0.000 0.507 45 Q N -1.141 118.671 119.800 0.020 0.000 2.394 45 Q HA 0.620 4.960 4.340 0.001 0.000 0.273 45 Q C 0.453 176.464 176.000 0.019 0.000 1.089 45 Q CA -1.079 54.735 55.803 0.019 0.000 0.812 45 Q CB 2.031 30.778 28.738 0.015 0.000 1.353 45 Q HN 0.265 nan 8.270 nan 0.000 0.438 46 L N 1.966 123.200 121.223 0.018 0.000 2.514 46 L HA 0.059 4.399 4.340 0.001 0.000 0.280 46 L C 0.470 177.349 176.870 0.015 0.000 1.223 46 L CA -0.272 54.578 54.840 0.017 0.000 0.864 46 L CB 0.272 42.340 42.059 0.015 0.000 1.118 46 L HN 0.467 nan 8.230 nan 0.000 0.494 47 V N 0.637 120.559 119.914 0.015 0.000 3.051 47 V HA 0.296 4.417 4.120 0.001 0.000 0.306 47 V C 0.576 176.677 176.094 0.012 0.000 1.083 47 V CA -0.681 61.627 62.300 0.014 0.000 1.104 47 V CB 1.237 33.069 31.823 0.015 0.000 1.027 47 V HN 0.886 nan 8.190 nan 0.000 0.483 48 S N 1.350 117.056 115.700 0.011 0.000 2.669 48 S HA 0.761 5.232 4.470 0.001 0.000 0.270 48 S C 1.051 175.657 174.600 0.009 0.000 1.225 48 S CA 0.067 58.273 58.200 0.010 0.000 0.991 48 S CB 0.903 64.108 63.200 0.009 0.000 0.987 48 S HN 2.698 nan 8.310 nan 0.000 0.552 49 G N -0.614 108.191 108.800 0.008 0.000 2.218 49 G HA2 0.354 4.315 3.960 0.001 0.000 0.216 49 G HA3 0.354 4.315 3.960 0.001 0.000 0.216 49 G C 1.121 176.025 174.900 0.008 0.000 0.994 49 G CA 0.281 45.386 45.100 0.008 0.000 0.637 49 G HN 2.451 nan 8.290 nan 0.000 0.505 50 G N -1.640 107.165 108.800 0.008 0.000 2.615 50 G HA2 0.088 4.049 3.960 0.001 0.000 0.218 50 G HA3 0.088 4.049 3.960 0.001 0.000 0.218 50 G C 1.026 175.930 174.900 0.007 0.000 1.339 50 G CA 1.118 46.223 45.100 0.007 0.000 0.884 50 G HN 1.592 nan 8.290 nan 0.000 0.559 51 V N 0.911 120.828 119.914 0.006 0.000 2.332 51 V HA 0.027 4.148 4.120 0.001 0.000 0.248 51 V C 3.268 179.364 176.094 0.004 0.000 1.055 51 V CA 3.782 66.085 62.300 0.005 0.000 1.038 51 V CB -1.094 30.732 31.823 0.004 0.000 0.651 51 V HN 2.088 nan 8.190 nan 0.000 0.450 52 A N -0.660 122.162 122.820 0.004 0.000 1.877 52 A HA -0.191 4.130 4.320 0.001 0.000 0.216 52 A C 2.134 179.725 177.584 0.012 0.000 1.186 52 A CA 1.783 53.823 52.037 0.005 0.000 0.620 52 A CB -0.545 18.457 19.000 0.004 0.000 0.822 52 A HN 0.609 nan 8.150 nan 0.000 0.443 53 E N 0.057 120.264 120.200 0.011 0.000 2.106 53 E HA -0.157 4.194 4.350 0.001 0.000 0.192 53 E C 1.916 178.524 176.600 0.014 0.000 0.984 53 E CA 1.257 57.666 56.400 0.015 0.000 0.806 53 E CB -0.393 29.315 29.700 0.013 0.000 0.750 53 E HN 0.776 nan 8.360 nan 0.000 0.458 54 E N 0.848 121.055 120.200 0.011 0.000 2.106 54 E HA -0.117 4.234 4.350 0.001 0.000 0.192 54 E C 2.040 178.644 176.600 0.006 0.000 0.984 54 E CA 0.920 57.325 56.400 0.009 0.000 0.806 54 E CB -0.072 29.633 29.700 0.008 0.000 0.750 54 E HN 0.178 nan 8.360 nan 0.000 0.458 55 A N 1.779 124.603 122.820 0.007 0.000 1.902 55 A HA -0.213 4.107 4.320 0.001 0.000 0.217 55 A C 1.967 179.544 177.584 -0.013 0.000 1.181 55 A CA 1.388 53.428 52.037 0.005 0.000 0.623 55 A CB -0.261 18.747 19.000 0.014 0.000 0.818 55 A HN 0.033 nan 8.150 nan 0.000 0.443 56 K N -1.020 119.386 120.400 0.010 0.000 2.032 56 K HA -0.223 4.098 4.320 0.001 0.000 0.209 56 K C 2.396 178.994 176.600 -0.004 0.000 1.048 56 K CA 1.733 58.036 56.287 0.027 0.000 0.927 56 K CB -0.142 32.399 32.500 0.069 0.000 0.712 56 K HN 0.487 nan 8.250 nan 0.000 0.441 57 Q N 0.833 120.637 119.800 0.007 0.000 2.079 57 Q HA -0.086 4.255 4.340 0.001 0.000 0.200 57 Q C 1.835 177.830 176.000 -0.008 0.000 0.974 57 Q CA 1.855 57.663 55.803 0.009 0.000 0.840 57 Q CB -0.257 28.491 28.738 0.016 0.000 0.898 57 Q HN 0.305 nan 8.270 nan 0.000 0.430 58 A N 0.057 122.868 122.820 -0.016 0.000 1.902 58 A HA -0.137 4.184 4.320 0.001 0.000 0.217 58 A C 2.114 179.674 177.584 -0.040 0.000 1.181 58 A CA 1.467 53.496 52.037 -0.013 0.000 0.623 58 A CB -0.779 18.220 19.000 -0.002 0.000 0.818 58 A HN 0.449 nan 8.150 nan 0.000 0.443 59 L N -0.715 120.429 121.223 -0.132 0.000 2.093 59 L HA -0.173 4.167 4.340 0.001 0.000 0.208 59 L C 2.618 179.387 176.870 -0.168 0.000 1.085 59 L CA 1.820 56.491 54.840 -0.281 0.000 0.755 59 L CB -0.370 41.175 42.059 -0.856 0.000 0.904 59 L HN 0.471 nan 8.230 nan 0.000 0.435 60 K N 0.237 120.569 120.400 -0.113 0.000 2.057 60 K HA -0.198 4.123 4.320 0.001 0.000 0.207 60 K C 1.909 178.539 176.600 0.051 0.000 1.049 60 K CA 1.621 57.941 56.287 0.054 0.000 0.931 60 K CB 0.022 32.569 32.500 0.078 0.000 0.714 60 K HN 0.274 nan 8.250 nan 0.000 0.440 61 N N 0.926 119.639 118.700 0.021 0.000 2.166 61 N HA -0.201 4.540 4.740 0.001 0.000 0.186 61 N C 1.696 177.209 175.510 0.004 0.000 1.019 61 N CA 1.481 54.542 53.050 0.018 0.000 0.856 61 N CB -0.238 38.262 38.487 0.021 0.000 0.993 61 N HN 0.349 nan 8.380 nan 0.000 0.426 62 M N 0.427 120.032 119.600 0.008 0.000 2.159 62 M HA -0.053 4.428 4.480 0.001 0.000 0.263 62 M C 1.864 178.072 176.300 -0.153 0.000 1.063 62 M CA 1.728 57.017 55.300 -0.019 0.000 1.110 62 M CB -0.297 32.339 32.600 0.059 0.000 1.374 62 M HN 0.120 nan 8.290 nan 0.000 0.411 63 G N 0.122 108.835 108.800 -0.145 0.000 2.422 63 G HA2 -0.195 3.766 3.960 0.001 0.000 0.218 63 G HA3 -0.195 3.766 3.960 0.001 0.000 0.218 63 G C 1.318 176.095 174.900 -0.205 0.000 1.146 63 G CA 0.699 45.566 45.100 -0.389 0.000 0.769 63 G HN 0.472 nan 8.290 nan 0.000 0.547 64 E N 0.439 120.594 120.200 -0.075 0.000 2.106 64 E HA -0.048 4.303 4.350 0.001 0.000 0.192 64 E C 2.584 179.146 176.600 -0.063 0.000 0.984 64 E CA 0.463 56.834 56.400 -0.048 0.000 0.806 64 E CB -0.173 29.521 29.700 -0.010 0.000 0.750 64 E HN 0.515 nan 8.360 nan 0.000 0.458 65 I N 0.879 121.410 120.570 -0.066 0.000 2.226 65 I HA -0.265 3.906 4.170 0.001 0.000 0.245 65 I C 2.454 178.521 176.117 -0.082 0.000 1.100 65 I CA 0.756 62.026 61.300 -0.052 0.000 1.374 65 I CB -0.207 37.777 38.000 -0.027 0.000 1.057 65 I HN 0.033 nan 8.210 nan 0.000 0.413 66 L N 0.404 121.536 121.223 -0.151 0.000 2.017 66 L HA -0.241 4.100 4.340 0.001 0.000 0.208 66 L C 2.565 179.354 176.870 -0.136 0.000 1.073 66 L CA 1.612 56.345 54.840 -0.179 0.000 0.745 66 L CB -0.547 41.310 42.059 -0.338 0.000 0.894 66 L HN 0.143 nan 8.230 nan 0.000 0.432 67 K N -0.102 120.218 120.400 -0.134 0.000 2.103 67 K HA -0.159 4.162 4.320 0.001 0.000 0.207 67 K C 2.111 178.677 176.600 -0.055 0.000 1.048 67 K CA 1.384 57.620 56.287 -0.085 0.000 0.930 67 K CB -0.294 32.166 32.500 -0.066 0.000 0.716 67 K HN 0.303 nan 8.250 nan 0.000 0.444 68 A N 0.950 123.740 122.820 -0.049 0.000 2.121 68 A HA -0.020 4.301 4.320 0.001 0.000 0.218 68 A C 1.971 179.538 177.584 -0.028 0.000 1.154 68 A CA 1.559 53.577 52.037 -0.031 0.000 0.679 68 A CB -0.274 18.713 19.000 -0.022 0.000 0.795 68 A HN 0.311 nan 8.150 nan 0.000 0.458 69 A N -1.808 120.989 122.820 -0.038 0.000 2.423 69 A HA 0.465 4.786 4.320 0.001 0.000 0.246 69 A C 1.508 179.071 177.584 -0.034 0.000 1.278 69 A CA 0.882 52.900 52.037 -0.031 0.000 0.903 69 A CB -0.784 18.196 19.000 -0.033 0.000 0.997 69 A HN 1.769 nan 8.150 nan 0.000 0.510 70 G N -1.508 107.269 108.800 -0.038 0.000 2.147 70 G HA2 -0.251 3.709 3.960 0.001 0.000 0.244 70 G HA3 -0.251 3.709 3.960 0.001 0.000 0.244 70 G C 0.145 175.021 174.900 -0.041 0.000 1.005 70 G CA 0.225 45.305 45.100 -0.034 0.000 0.713 70 G HN 0.667 nan 8.290 nan 0.000 0.515 71 C N -0.256 119.008 119.300 -0.061 0.000 2.871 71 C HA 0.954 5.414 4.460 0.001 0.000 0.351 71 C C 0.141 175.067 174.990 -0.106 0.000 1.338 71 C CA 0.127 59.103 59.018 -0.071 0.000 1.686 71 C CB 1.869 29.562 27.740 -0.078 0.000 2.135 71 C HN 0.793 nan 8.230 nan 0.000 0.476 72 D N -1.563 118.773 120.400 -0.107 0.000 2.798 72 D HA 0.398 5.039 4.640 0.001 0.000 0.308 72 D C 0.040 176.243 176.300 -0.162 0.000 1.187 72 D CA -0.712 53.193 54.000 -0.158 0.000 1.033 72 D CB -0.050 40.727 40.800 -0.038 0.000 1.445 72 D HN 0.253 nan 8.370 nan 0.000 0.550 73 F N -0.174 119.749 119.950 -0.045 0.000 2.333 73 F HA -0.053 4.475 4.527 0.002 0.000 0.300 73 F C 2.572 178.418 175.800 0.077 0.000 1.083 73 F CA 1.605 59.572 58.000 -0.055 0.000 1.395 73 F CB -0.627 38.163 39.000 -0.349 0.000 1.056 73 F HN 0.530 nan 8.300 nan 0.000 0.529 74 T N -2.932 111.731 114.554 0.181 0.000 2.962 74 T HA -0.144 4.207 4.350 0.001 0.000 0.270 74 T C 1.609 176.374 174.700 0.109 0.000 1.088 74 T CA 1.162 63.346 62.100 0.139 0.000 1.127 74 T CB -0.470 68.439 68.868 0.068 0.000 0.883 74 T HN 0.281 nan 8.240 nan 0.000 0.493 75 N N 1.121 119.866 118.700 0.076 0.000 2.515 75 N HA 0.060 4.800 4.740 0.001 0.000 0.185 75 N C 0.041 175.588 175.510 0.060 0.000 1.109 75 N CA 0.158 53.233 53.050 0.041 0.000 0.903 75 N CB 0.124 38.609 38.487 -0.004 0.000 0.969 75 N HN 0.338 nan 8.380 nan 0.000 0.450 76 V N 2.032 122.029 119.914 0.140 0.000 2.555 76 V HA 0.015 4.136 4.120 0.001 0.000 0.286 76 V C 1.487 177.641 176.094 0.100 0.000 1.044 76 V CA -0.022 62.367 62.300 0.149 0.000 1.026 76 V CB 1.577 33.596 31.823 0.326 0.000 0.981 76 V HN 0.052 nan 8.190 nan 0.000 0.480 77 V N 1.268 121.210 119.914 0.046 0.000 3.635 77 V HA 0.504 4.625 4.120 0.001 0.000 0.266 77 V C 0.255 176.365 176.094 0.026 0.000 1.316 77 V CA 0.253 62.573 62.300 0.033 0.000 1.060 77 V CB 0.183 32.014 31.823 0.013 0.000 0.820 77 V HN 0.712 nan 8.190 nan 0.000 0.447 78 K N 1.528 121.940 120.400 0.021 0.000 2.542 78 K HA 0.655 4.975 4.320 0.001 0.000 0.259 78 K C -0.702 175.916 176.600 0.030 0.000 0.932 78 K CA 0.558 56.859 56.287 0.023 0.000 0.820 78 K CB 2.137 34.655 32.500 0.031 0.000 1.345 78 K HN 0.496 nan 8.250 nan 0.000 0.432 79 T N -0.959 113.613 114.554 0.030 0.000 2.901 79 T HA 0.718 5.068 4.350 0.001 0.000 0.293 79 T C -0.881 173.844 174.700 0.041 0.000 1.084 79 T CA -0.734 61.398 62.100 0.054 0.000 1.008 79 T CB 1.753 70.678 68.868 0.095 0.000 1.170 79 T HN 0.364 nan 8.240 nan 0.000 0.509 80 T N 1.511 116.087 114.554 0.036 0.000 2.841 80 T HA 0.563 4.914 4.350 0.001 0.000 0.285 80 T C -0.720 173.946 174.700 -0.058 0.000 0.991 80 T CA -0.577 61.516 62.100 -0.012 0.000 0.966 80 T CB 1.375 70.242 68.868 -0.001 0.000 0.962 80 T HN 0.652 nan 8.240 nan 0.000 0.438 81 V N 5.343 125.189 119.914 -0.114 0.000 2.328 81 V HA 0.423 4.544 4.120 0.001 0.000 0.278 81 V C -0.310 175.634 176.094 -0.251 0.000 1.021 81 V CA -0.708 61.525 62.300 -0.111 0.000 0.838 81 V CB 0.813 32.600 31.823 -0.060 0.000 0.999 81 V HN 0.714 nan 8.190 nan 0.000 0.447 82 L N 6.746 127.831 121.223 -0.229 0.000 2.272 82 L HA 0.595 4.936 4.340 0.001 0.000 0.289 82 L C -0.491 176.298 176.870 -0.136 0.000 1.032 82 L CA -0.197 54.468 54.840 -0.292 0.000 0.810 82 L CB 1.184 43.109 42.059 -0.224 0.000 1.205 82 L HN 0.409 nan 8.230 nan 0.000 0.422 83 L N 2.149 123.309 121.223 -0.105 0.000 2.334 83 L HA 0.569 4.909 4.340 0.001 0.000 0.273 83 L C 1.039 177.904 176.870 -0.010 0.000 1.013 83 L CA -0.389 54.435 54.840 -0.028 0.000 0.816 83 L CB 1.943 44.010 42.059 0.014 0.000 1.278 83 L HN 0.720 nan 8.230 nan 0.000 0.431 84 A N 0.625 123.446 122.820 0.002 0.000 2.067 84 A HA -0.005 4.316 4.320 0.001 0.000 0.217 84 A C 0.338 177.933 177.584 0.018 0.000 1.156 84 A CA 0.984 53.027 52.037 0.010 0.000 0.683 84 A CB -0.142 18.863 19.000 0.008 0.000 0.808 84 A HN 0.723 nan 8.150 nan 0.000 0.455 85 D N -1.594 118.819 120.400 0.022 0.000 2.763 85 D HA 0.277 4.918 4.640 0.001 0.000 0.235 85 D C 0.321 176.647 176.300 0.043 0.000 1.334 85 D CA -0.600 53.417 54.000 0.028 0.000 0.950 85 D CB 0.902 41.717 40.800 0.025 0.000 1.433 85 D HN -0.063 nan 8.370 nan 0.000 0.580 86 I N 3.676 124.271 120.570 0.042 0.000 2.335 86 I HA -0.206 3.964 4.170 0.001 0.000 0.251 86 I C 1.398 177.562 176.117 0.078 0.000 1.129 86 I CA 1.249 62.579 61.300 0.051 0.000 1.402 86 I CB -0.003 38.009 38.000 0.019 0.000 1.069 86 I HN 0.372 nan 8.210 nan 0.000 0.424 87 N N 0.530 119.265 118.700 0.058 0.000 2.550 87 N HA -0.116 4.625 4.740 0.001 0.000 0.186 87 N C 0.917 176.471 175.510 0.073 0.000 1.110 87 N CA 0.788 53.874 53.050 0.062 0.000 0.912 87 N CB -0.329 38.180 38.487 0.037 0.000 0.968 87 N HN 0.434 nan 8.380 nan 0.000 0.448 88 D N -0.277 120.167 120.400 0.073 0.000 2.349 88 D HA -0.020 4.621 4.640 0.001 0.000 0.224 88 D C 1.428 177.764 176.300 0.059 0.000 1.029 88 D CA -0.122 53.908 54.000 0.050 0.000 0.879 88 D CB -0.219 40.600 40.800 0.032 0.000 0.906 88 D HN 0.219 nan 8.370 nan 0.000 0.528 89 F N 1.981 121.913 119.950 -0.029 0.000 2.091 89 F HA -0.293 4.235 4.527 0.001 0.000 0.299 89 F C 1.911 177.686 175.800 -0.041 0.000 1.103 89 F CA 1.382 59.355 58.000 -0.045 0.000 1.228 89 F CB 0.047 39.017 39.000 -0.052 0.000 0.984 89 F HN -0.094 nan 8.300 nan 0.000 0.477 90 N N -0.181 118.475 118.700 -0.073 0.000 2.120 90 N HA -0.154 4.587 4.740 0.001 0.000 0.188 90 N C 1.817 177.211 175.510 -0.193 0.000 1.024 90 N CA 2.000 54.954 53.050 -0.160 0.000 0.852 90 N CB -0.997 37.482 38.487 -0.013 0.000 1.003 90 N HN 0.304 nan 8.380 nan 0.000 0.424 91 T N 0.926 115.410 114.554 -0.116 0.000 2.746 91 T HA -0.048 4.302 4.350 0.001 0.000 0.267 91 T C 2.116 176.747 174.700 -0.116 0.000 1.039 91 T CA 0.865 62.913 62.100 -0.085 0.000 1.142 91 T CB -0.228 68.615 68.868 -0.042 0.000 0.866 91 T HN -0.014 nan 8.240 nan 0.000 0.444 92 V N 1.932 121.742 119.914 -0.173 0.000 2.453 92 V HA -0.118 4.003 4.120 0.001 0.000 0.247 92 V C 2.425 178.388 176.094 -0.218 0.000 1.048 92 V CA 1.539 63.742 62.300 -0.161 0.000 1.049 92 V CB -0.672 31.058 31.823 -0.155 0.000 0.672 92 V HN 0.432 nan 8.190 nan 0.000 0.457 93 N N 0.291 118.699 118.700 -0.487 0.000 2.120 93 N HA -0.178 4.563 4.740 0.001 0.000 0.188 93 N C 1.826 177.249 175.510 -0.146 0.000 1.024 93 N CA 1.300 54.070 53.050 -0.466 0.000 0.852 93 N CB -0.084 37.932 38.487 -0.785 0.000 1.003 93 N HN 0.394 nan 8.380 nan 0.000 0.424 94 E N 0.087 120.212 120.200 -0.126 0.000 2.110 94 E HA -0.103 4.248 4.350 0.001 0.000 0.193 94 E C 2.079 178.688 176.600 0.015 0.000 0.988 94 E CA 0.650 57.023 56.400 -0.044 0.000 0.804 94 E CB -0.151 29.521 29.700 -0.047 0.000 0.745 94 E HN 0.544 nan 8.360 nan 0.000 0.458 95 I N -0.028 120.562 120.570 0.033 0.000 2.286 95 I HA -0.259 3.912 4.170 0.001 0.000 0.245 95 I C 2.404 178.642 176.117 0.202 0.000 1.104 95 I CA 0.769 62.127 61.300 0.096 0.000 1.397 95 I CB -0.297 37.752 38.000 0.082 0.000 1.072 95 I HN 0.030 nan 8.210 nan 0.000 0.417 96 Y N 2.152 122.486 120.300 0.056 0.000 2.193 96 Y HA -0.301 4.249 4.550 0.001 0.000 0.285 96 Y C 2.300 178.331 175.900 0.219 0.000 1.166 96 Y CA 1.743 59.938 58.100 0.157 0.000 1.181 96 Y CB -0.112 38.391 38.460 0.071 0.000 0.976 96 Y HN 0.019 nan 8.280 nan 0.000 0.520 97 K N -0.184 120.377 120.400 0.267 0.000 2.442 97 K HA -0.162 4.159 4.320 0.001 0.000 0.198 97 K C 1.798 178.420 176.600 0.038 0.000 1.042 97 K CA 1.130 57.519 56.287 0.171 0.000 0.958 97 K CB -0.110 32.449 32.500 0.098 0.000 0.766 97 K HN 0.538 nan 8.250 nan 0.000 0.474 98 Q N -0.888 118.889 119.800 -0.038 0.000 2.369 98 Q HA -0.096 4.244 4.340 0.001 0.000 0.206 98 Q C 0.800 176.445 176.000 -0.592 0.000 0.963 98 Q CA 1.150 56.788 55.803 -0.274 0.000 0.894 98 Q CB 0.198 28.734 28.738 -0.337 0.000 0.965 98 Q HN 0.444 nan 8.270 nan 0.000 0.475 99 Y N -2.160 117.855 120.300 -0.474 0.000 2.581 99 Y HA 0.152 4.703 4.550 0.001 0.000 0.271 99 Y C 0.103 175.416 175.900 -0.978 0.000 1.100 99 Y CA -0.315 57.192 58.100 -0.988 0.000 1.281 99 Y CB 0.858 38.297 38.460 -1.702 0.000 1.237 99 Y HN -0.104 nan 8.280 nan 0.000 0.514 100 F N 1.122 120.983 119.950 -0.149 0.000 2.426 100 F HA 0.409 4.937 4.527 0.001 0.000 0.348 100 F C 0.817 176.751 175.800 0.224 0.000 1.124 100 F CA -0.955 57.065 58.000 0.034 0.000 1.008 100 F CB 1.324 40.357 39.000 0.054 0.000 1.139 100 F HN -0.238 nan 8.300 nan 0.000 0.452 101 K N 0.986 121.533 120.400 0.246 0.000 2.399 101 K HA 0.259 4.580 4.320 0.001 0.000 0.196 101 K C -0.054 176.461 176.600 -0.143 0.000 1.103 101 K CA 0.348 56.725 56.287 0.151 0.000 0.986 101 K CB 0.776 33.290 32.500 0.023 0.000 0.952 101 K HN 0.673 nan 8.250 nan 0.000 0.541 102 S N -0.718 114.650 115.700 -0.554 0.000 2.643 102 S HA 0.234 4.705 4.470 0.001 0.000 0.266 102 S C -0.895 173.246 174.600 -0.765 0.000 1.130 102 S CA -0.900 56.743 58.200 -0.929 0.000 0.817 102 S CB 0.830 63.809 63.200 -0.367 0.000 1.107 102 S HN 0.302 nan 8.310 nan 0.000 0.471 103 N N 0.087 118.448 118.700 -0.565 0.000 2.705 103 N HA -0.150 4.591 4.740 0.001 0.000 0.255 103 N C -1.089 174.343 175.510 -0.130 0.000 1.008 103 N CA 0.353 53.266 53.050 -0.230 0.000 0.742 103 N CB -1.357 37.063 38.487 -0.112 0.000 0.906 103 N HN 0.446 nan 8.380 nan 0.000 0.541 104 F N 0.588 120.585 119.950 0.078 0.000 2.506 104 F HA 0.226 4.754 4.527 0.002 0.000 0.351 104 F C -1.082 174.735 175.800 0.028 0.000 1.136 104 F CA -1.646 56.399 58.000 0.075 0.000 1.298 104 F CB -0.255 38.794 39.000 0.082 0.000 1.145 104 F HN 0.013 nan 8.300 nan 0.000 0.593 105 P HA 0.215 nan 4.420 nan 0.000 0.269 105 P C -0.771 176.570 177.300 0.070 0.000 1.215 105 P CA -0.443 62.693 63.100 0.059 0.000 0.780 105 P CB 0.423 32.076 31.700 -0.078 0.000 0.898 106 A N 2.455 125.305 122.820 0.050 0.000 2.406 106 A HA 0.448 4.769 4.320 0.001 0.000 0.243 106 A C 0.341 177.937 177.584 0.020 0.000 1.082 106 A CA 0.238 52.299 52.037 0.039 0.000 0.786 106 A CB -0.107 18.915 19.000 0.035 0.000 1.029 106 A HN 0.638 nan 8.150 nan 0.000 0.495 107 R N -0.425 120.081 120.500 0.010 0.000 2.643 107 R HA 0.604 4.945 4.340 0.001 0.000 0.269 107 R C -1.348 174.956 176.300 0.006 0.000 1.037 107 R CA -0.099 55.998 56.100 -0.006 0.000 0.894 107 R CB 1.855 32.120 30.300 -0.058 0.000 1.238 107 R HN 1.165 nan 8.270 nan 0.000 0.459 108 A N 1.770 124.605 122.820 0.025 0.000 2.386 108 A HA 0.903 5.224 4.320 0.001 0.000 0.311 108 A C -1.492 176.116 177.584 0.039 0.000 1.068 108 A CA -0.332 51.751 52.037 0.077 0.000 0.743 108 A CB 1.925 21.030 19.000 0.175 0.000 1.258 108 A HN 0.822 nan 8.150 nan 0.000 0.429 109 A N 1.168 124.028 122.820 0.067 0.000 2.486 109 A HA 0.927 5.247 4.320 0.001 0.000 0.300 109 A C -1.085 176.555 177.584 0.093 0.000 1.048 109 A CA -0.480 51.532 52.037 -0.041 0.000 0.696 109 A CB 0.919 19.885 19.000 -0.057 0.000 1.278 109 A HN 2.060 nan 8.150 nan 0.000 0.405 110 Y N -1.484 118.788 120.300 -0.047 0.000 2.741 110 Y HA 0.633 5.184 4.550 0.001 0.000 0.339 110 Y C -0.838 175.051 175.900 -0.019 0.000 1.226 110 Y CA -0.928 57.142 58.100 -0.051 0.000 1.072 110 Y CB 0.873 39.305 38.460 -0.047 0.000 1.331 110 Y HN 0.694 nan 8.280 nan 0.000 0.453 111 Q N 2.289 122.189 119.800 0.165 0.000 2.257 111 Q HA 0.669 5.010 4.340 0.001 0.000 0.255 111 Q C -0.724 175.362 176.000 0.143 0.000 0.920 111 Q CA -0.910 54.947 55.803 0.090 0.000 0.927 111 Q CB 1.758 30.532 28.738 0.061 0.000 1.229 111 Q HN 0.798 nan 8.270 nan 0.000 0.433 112 V N 0.314 120.281 119.914 0.089 0.000 3.193 112 V HA 0.723 4.844 4.120 0.001 0.000 0.320 112 V C 0.630 176.756 176.094 0.054 0.000 1.112 112 V CA 0.194 62.553 62.300 0.098 0.000 1.026 112 V CB 0.937 32.808 31.823 0.080 0.000 1.128 112 V HN 0.910 nan 8.190 nan 0.000 0.452 113 A N 0.663 123.510 122.820 0.045 0.000 1.930 113 A HA 0.727 5.047 4.320 0.001 0.000 0.215 113 A C 1.208 178.805 177.584 0.022 0.000 1.176 113 A CA 1.255 53.310 52.037 0.029 0.000 0.632 113 A CB -0.490 18.524 19.000 0.024 0.000 0.819 113 A HN 2.251 nan 8.150 nan 0.000 0.445 114 A N -1.624 121.208 122.820 0.020 0.000 2.594 114 A HA 0.634 4.955 4.320 0.001 0.000 0.296 114 A C -1.172 176.418 177.584 0.009 0.000 1.061 114 A CA -0.517 51.528 52.037 0.013 0.000 0.689 114 A CB 0.530 19.537 19.000 0.013 0.000 1.280 114 A HN 0.265 nan 8.150 nan 0.000 0.406 115 L N 1.101 122.327 121.223 0.004 0.000 2.303 115 L HA 0.592 4.933 4.340 0.001 0.000 0.266 115 L C -2.269 174.602 176.870 0.001 0.000 1.011 115 L CA -2.368 52.471 54.840 -0.002 0.000 0.818 115 L CB 2.077 44.131 42.059 -0.008 0.000 1.326 115 L HN 0.460 nan 8.230 nan 0.000 0.435 116 P HA 0.049 nan 4.420 nan 0.000 0.266 116 P C -0.532 176.775 177.300 0.011 0.000 1.195 116 P CA -0.094 63.009 63.100 0.006 0.000 0.768 116 P CB 0.277 31.977 31.700 0.001 0.000 0.838 117 K N 2.078 122.488 120.400 0.017 0.000 3.130 117 K HA -0.217 4.104 4.320 0.001 0.000 0.282 117 K C 0.998 177.606 176.600 0.014 0.000 1.145 117 K CA 1.273 57.571 56.287 0.018 0.000 0.831 117 K CB -2.376 30.137 32.500 0.023 0.000 1.226 117 K HN 1.054 nan 8.250 nan 0.000 0.478 118 G N -0.478 108.329 108.800 0.011 0.000 2.155 118 G HA2 -0.351 3.610 3.960 0.001 0.000 0.257 118 G HA3 -0.351 3.610 3.960 0.001 0.000 0.257 118 G C 0.232 175.137 174.900 0.008 0.000 0.983 118 G CA 0.611 45.717 45.100 0.010 0.000 0.676 118 G HN 0.395 nan 8.290 nan 0.000 0.528 119 S N -0.317 115.387 115.700 0.007 0.000 2.566 119 S HA 0.326 4.796 4.470 0.001 0.000 0.280 119 S C 1.453 176.055 174.600 0.003 0.000 1.343 119 S CA -0.107 58.096 58.200 0.005 0.000 1.036 119 S CB 0.887 64.088 63.200 0.002 0.000 0.866 119 S HN 0.383 nan 8.310 nan 0.000 0.526 120 R N 0.389 120.891 120.500 0.003 0.000 2.290 120 R HA 0.437 4.777 4.340 0.001 0.000 0.197 120 R C 0.279 176.578 176.300 -0.001 0.000 0.913 120 R CA 0.202 56.303 56.100 0.003 0.000 1.040 120 R CB -0.468 29.836 30.300 0.006 0.000 0.992 120 R HN 0.678 nan 8.270 nan 0.000 0.500 121 I N -0.415 120.152 120.570 -0.004 0.000 2.842 121 I HA 0.238 4.409 4.170 0.001 0.000 0.297 121 I C -1.835 174.273 176.117 -0.014 0.000 1.380 121 I CA -0.676 60.618 61.300 -0.011 0.000 1.018 121 I CB 2.739 40.737 38.000 -0.003 0.000 1.311 121 I HN -0.100 nan 8.210 nan 0.000 0.439 122 E N 7.176 127.359 120.200 -0.028 0.000 2.275 122 E HA 0.610 4.960 4.350 0.001 0.000 0.270 122 E C -1.872 174.713 176.600 -0.024 0.000 0.882 122 E CA -0.662 55.721 56.400 -0.028 0.000 0.758 122 E CB 2.085 31.760 29.700 -0.043 0.000 1.195 122 E HN 0.569 nan 8.360 nan 0.000 0.419 123 I N 4.257 124.828 120.570 0.003 0.000 2.447 123 I HA 0.274 4.444 4.170 0.001 0.000 0.287 123 I C -0.222 175.918 176.117 0.039 0.000 1.023 123 I CA -0.671 60.649 61.300 0.033 0.000 1.083 123 I CB 1.763 39.818 38.000 0.091 0.000 1.245 123 I HN 0.541 nan 8.210 nan 0.000 0.434 124 E N 6.161 126.382 120.200 0.035 0.000 2.249 124 E HA 0.930 5.281 4.350 0.001 0.000 0.263 124 E C -1.156 175.487 176.600 0.072 0.000 0.950 124 E CA -1.018 55.410 56.400 0.046 0.000 0.827 124 E CB 2.765 32.485 29.700 0.032 0.000 1.220 124 E HN 0.601 nan 8.360 nan 0.000 0.411 125 A N 0.712 123.576 122.820 0.075 0.000 2.610 125 A HA 0.558 4.879 4.320 0.001 0.000 0.291 125 A C -1.530 176.080 177.584 0.044 0.000 1.086 125 A CA -0.744 51.336 52.037 0.073 0.000 0.677 125 A CB 1.787 20.848 19.000 0.102 0.000 1.278 125 A HN 0.351 nan 8.150 nan 0.000 0.414 126 V N 0.292 120.211 119.914 0.008 0.000 2.604 126 V HA 0.831 4.951 4.120 0.001 0.000 0.305 126 V C 0.284 176.335 176.094 -0.072 0.000 1.043 126 V CA 0.123 62.368 62.300 -0.091 0.000 0.888 126 V CB 1.402 33.157 31.823 -0.113 0.000 0.995 126 V HN 1.719 nan 8.190 nan 0.000 0.429 127 A N 5.268 128.020 122.820 -0.114 0.000 2.469 127 A HA 0.958 5.279 4.320 0.001 0.000 0.299 127 A C -1.354 176.173 177.584 -0.096 0.000 1.098 127 A CA -0.604 51.395 52.037 -0.064 0.000 0.737 127 A CB 1.705 20.681 19.000 -0.040 0.000 1.312 127 A HN 0.583 nan 8.150 nan 0.000 0.414 128 I N 0.927 121.462 120.570 -0.057 0.000 2.465 128 I HA 0.310 4.481 4.170 0.001 0.000 0.291 128 I C 0.128 176.223 176.117 -0.036 0.000 1.014 128 I CA -0.309 60.958 61.300 -0.055 0.000 1.093 128 I CB 1.480 39.456 38.000 -0.040 0.000 1.267 128 I HN 0.815 nan 8.210 nan 0.000 0.431 129 Q N 2.973 122.752 119.800 -0.036 0.000 2.274 129 Q HA 0.260 4.601 4.340 0.001 0.000 0.280 129 Q C 0.555 176.544 176.000 -0.018 0.000 1.047 129 Q CA 0.087 55.875 55.803 -0.026 0.000 0.907 129 Q CB 1.246 29.971 28.738 -0.022 0.000 1.171 129 Q HN 0.895 nan 8.270 nan 0.000 0.381 130 G N 3.916 112.707 108.800 -0.015 0.000 2.553 130 G HA2 0.351 4.311 3.960 0.001 0.000 0.278 130 G HA3 0.351 4.311 3.960 0.001 0.000 0.278 130 G C -2.271 172.623 174.900 -0.008 0.000 1.349 130 G CA -0.888 44.206 45.100 -0.010 0.000 1.037 130 G HN 0.505 nan 8.290 nan 0.000 0.508 131 P HA 0.378 nan 4.420 nan 0.000 0.279 131 P C -0.705 176.593 177.300 -0.004 0.000 1.239 131 P CA -0.241 62.856 63.100 -0.005 0.000 0.789 131 P CB 1.004 32.702 31.700 -0.005 0.000 0.933 132 L N 1.792 123.013 121.223 -0.003 0.000 2.313 132 L HA 0.601 4.942 4.340 0.001 0.000 0.283 132 L C 0.620 177.489 176.870 -0.002 0.000 1.013 132 L CA -0.333 54.506 54.840 -0.002 0.000 0.816 132 L CB 1.942 44.002 42.059 0.001 0.000 1.236 132 L HN 0.402 nan 8.230 nan 0.000 0.419 133 T N -0.272 114.281 114.554 -0.002 0.000 2.888 133 T HA 0.291 4.641 4.350 0.001 0.000 0.288 133 T C 0.618 175.317 174.700 -0.002 0.000 1.063 133 T CA -0.208 61.890 62.100 -0.002 0.000 1.010 133 T CB 2.100 70.967 68.868 -0.002 0.000 1.214 133 T HN 0.577 nan 8.240 nan 0.000 0.533 134 T N 1.199 115.751 114.554 -0.003 0.000 3.031 134 T HA 0.475 4.826 4.350 0.001 0.000 0.254 134 T C 0.783 175.483 174.700 -0.000 0.000 1.060 134 T CA 0.671 62.770 62.100 -0.002 0.000 1.135 134 T CB -0.256 68.609 68.868 -0.004 0.000 0.896 134 T HN 0.772 nan 8.240 nan 0.000 0.472 135 A N 0.000 122.820 122.820 -0.001 0.000 2.254 135 A HA 0.000 4.321 4.320 0.001 0.000 0.244 135 A CA 0.000 52.037 52.037 0.000 0.000 0.836 135 A CB 0.000 19.000 19.000 -0.001 0.000 0.831 135 A HN 0.000 nan 8.150 nan 0.000 0.486