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_D 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 0.000 174.606 174.600 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 2.090 117.795 115.700 0.009 0.000 2.558 3 S HA 0.362 4.831 4.470 -0.000 0.000 0.291 3 S C -0.442 174.165 174.600 0.013 0.000 1.306 3 S CA 0.452 58.658 58.200 0.010 0.000 1.056 3 S CB -0.018 63.187 63.200 0.009 0.000 0.836 3 S HN 0.269 nan 8.310 nan 0.000 0.504 4 L N 3.899 125.131 121.223 0.015 0.000 2.346 4 L HA 0.553 4.893 4.340 -0.000 0.000 0.274 4 L C -0.260 176.621 176.870 0.019 0.000 1.007 4 L CA -0.674 54.177 54.840 0.019 0.000 0.818 4 L CB 1.439 43.513 42.059 0.025 0.000 1.284 4 L HN 0.519 nan 8.230 nan 0.000 0.424 5 I N 3.026 123.608 120.570 0.020 0.000 2.371 5 I HA 0.285 4.455 4.170 -0.000 0.000 0.290 5 I C 0.187 176.319 176.117 0.025 0.000 1.028 5 I CA -0.267 61.044 61.300 0.019 0.000 1.345 5 I CB 1.179 39.188 38.000 0.015 0.000 1.407 5 I HN 0.593 nan 8.210 nan 0.000 0.501 6 R N 7.117 127.632 120.500 0.025 0.000 2.393 6 R HA 0.596 4.936 4.340 -0.000 0.000 0.310 6 R C -1.009 175.307 176.300 0.026 0.000 0.968 6 R CA -0.624 55.495 56.100 0.032 0.000 0.867 6 R CB 1.249 31.567 30.300 0.030 0.000 1.124 6 R HN 0.636 nan 8.270 nan 0.000 0.450 7 R N 2.629 123.147 120.500 0.031 0.000 2.686 7 R HA 0.433 4.773 4.340 -0.000 0.000 0.286 7 R C -1.194 175.123 176.300 0.028 0.000 0.969 7 R CA -0.924 55.189 56.100 0.023 0.000 0.898 7 R CB 2.621 32.932 30.300 0.018 0.000 1.183 7 R HN 0.310 nan 8.270 nan 0.000 0.456 8 V N 4.595 124.522 119.914 0.021 0.000 2.435 8 V HA 0.344 4.464 4.120 -0.000 0.000 0.290 8 V C 0.016 176.119 176.094 0.015 0.000 1.030 8 V CA -0.789 61.525 62.300 0.022 0.000 0.881 8 V CB 1.647 33.478 31.823 0.015 0.000 0.983 8 V HN 0.554 nan 8.190 nan 0.000 0.445 9 I N 3.834 124.416 120.570 0.020 0.000 2.342 9 I HA 0.396 4.566 4.170 -0.000 0.000 0.291 9 I C 0.412 176.533 176.117 0.008 0.000 1.010 9 I CA 0.373 61.680 61.300 0.012 0.000 1.308 9 I CB 1.192 39.200 38.000 0.015 0.000 1.400 9 I HN 0.633 nan 8.210 nan 0.000 0.488 10 S N 4.438 120.137 115.700 -0.002 0.000 2.673 10 S HA 0.381 4.851 4.470 -0.000 0.000 0.256 10 S C -0.532 174.063 174.600 -0.009 0.000 1.141 10 S CA -0.375 57.821 58.200 -0.008 0.000 1.109 10 S CB 0.670 63.860 63.200 -0.017 0.000 1.101 10 S HN 0.766 nan 8.310 nan 0.000 0.471 11 T N 2.892 117.442 114.554 -0.006 0.000 2.863 11 T HA 0.667 5.017 4.350 -0.000 0.000 0.285 11 T C 1.143 175.840 174.700 -0.005 0.000 1.009 11 T CA 0.003 62.099 62.100 -0.008 0.000 0.989 11 T CB 1.316 70.177 68.868 -0.011 0.000 1.004 11 T HN 0.689 nan 8.240 nan 0.000 0.455 12 A N 3.830 126.646 122.820 -0.006 0.000 2.121 12 A HA 0.100 4.420 4.320 -0.000 0.000 0.218 12 A C 1.887 179.471 177.584 -0.000 0.000 1.154 12 A CA 1.058 53.093 52.037 -0.003 0.000 0.679 12 A CB -0.382 18.616 19.000 -0.004 0.000 0.795 12 A HN 0.894 nan 8.150 nan 0.000 0.458 13 K N -0.402 119.997 120.400 -0.002 0.000 2.486 13 K HA 0.296 4.616 4.320 -0.000 0.000 0.194 13 K C 0.505 177.107 176.600 0.003 0.000 1.033 13 K CA 0.542 56.829 56.287 -0.000 0.000 1.004 13 K CB 0.043 32.541 32.500 -0.004 0.000 0.798 13 K HN 0.459 nan 8.250 nan 0.000 0.495 14 A N 1.450 124.273 122.820 0.005 0.000 2.384 14 A HA 0.540 4.860 4.320 -0.000 0.000 0.312 14 A C -2.750 174.845 177.584 0.019 0.000 1.113 14 A CA -2.094 49.950 52.037 0.012 0.000 0.779 14 A CB 0.805 19.813 19.000 0.012 0.000 1.307 14 A HN -0.169 nan 8.150 nan 0.000 0.436 15 P HA 0.212 nan 4.420 nan 0.000 0.264 15 P C 0.415 177.740 177.300 0.041 0.000 1.193 15 P CA 0.528 63.650 63.100 0.036 0.000 0.763 15 P CB 0.495 32.224 31.700 0.049 0.000 0.810 16 G N 2.813 111.627 108.800 0.022 0.000 2.491 16 G HA2 0.394 4.353 3.960 -0.000 0.000 0.242 16 G HA3 0.394 4.353 3.960 -0.000 0.000 0.242 16 G C -0.072 174.824 174.900 -0.006 0.000 1.266 16 G CA -0.231 44.867 45.100 -0.003 0.000 0.844 16 G HN 0.637 nan 8.290 nan 0.000 0.571 17 A N 1.131 123.890 122.820 -0.102 0.000 2.462 17 A HA 0.435 4.755 4.320 -0.000 0.000 0.243 17 A C 1.006 178.437 177.584 -0.256 0.000 1.076 17 A CA -0.075 51.758 52.037 -0.341 0.000 0.773 17 A CB -0.009 18.526 19.000 -0.774 0.000 1.010 17 A HN 1.211 nan 8.150 nan 0.000 0.493 18 I N -0.119 120.357 120.570 -0.156 0.000 3.707 18 I HA 0.589 4.759 4.170 -0.000 0.000 0.330 18 I C 0.451 176.556 176.117 -0.021 0.000 1.572 18 I CA 0.019 61.289 61.300 -0.050 0.000 1.104 18 I CB 0.034 38.057 38.000 0.039 0.000 1.240 18 I HN 0.600 nan 8.210 nan 0.000 0.475 19 G N 1.660 110.354 108.800 -0.177 0.000 2.682 19 G HA2 0.496 4.456 3.960 -0.000 0.000 0.303 19 G HA3 0.496 4.456 3.960 -0.000 0.000 0.303 19 G C -3.015 171.785 174.900 -0.166 0.000 1.341 19 G CA -0.733 44.370 45.100 0.004 0.000 0.784 19 G HN -0.080 nan 8.290 nan 0.000 0.497 20 P HA 0.267 nan 4.420 nan 0.000 0.220 20 P C -1.476 175.902 177.300 0.130 0.000 1.806 20 P CA 0.018 63.138 63.100 0.034 0.000 0.976 20 P CB -0.999 30.738 31.700 0.061 0.000 1.952 21 Y N -2.789 117.514 120.300 0.004 0.000 2.597 21 Y HA 0.718 5.268 4.550 0.000 0.000 0.340 21 Y C -0.543 175.363 175.900 0.009 0.000 1.097 21 Y CA -1.430 56.674 58.100 0.007 0.000 1.037 21 Y CB 0.601 39.066 38.460 0.009 0.000 1.305 21 Y HN -0.233 nan 8.280 nan 0.000 0.463 22 S N 1.252 117.032 115.700 0.134 0.000 2.593 22 S HA 0.222 4.692 4.470 -0.000 0.000 0.297 22 S C 0.544 175.238 174.600 0.156 0.000 1.112 22 S CA -0.872 57.368 58.200 0.067 0.000 1.043 22 S CB 1.775 65.006 63.200 0.051 0.000 1.054 22 S HN 0.872 nan 8.310 nan 0.000 0.516 23 Q N 0.584 120.444 119.800 0.101 0.000 2.061 23 Q HA 0.005 4.345 4.340 -0.000 0.000 0.204 23 Q C 0.471 176.532 176.000 0.101 0.000 0.984 23 Q CA 1.299 57.170 55.803 0.113 0.000 0.846 23 Q CB 0.003 28.779 28.738 0.063 0.000 0.902 23 Q HN 0.755 nan 8.270 nan 0.000 0.421 24 A N -0.854 122.016 122.820 0.082 0.000 2.612 24 A HA 0.602 4.921 4.320 -0.000 0.000 0.293 24 A C -1.610 176.027 177.584 0.089 0.000 1.075 24 A CA -0.682 51.409 52.037 0.091 0.000 0.680 24 A CB 1.768 20.806 19.000 0.065 0.000 1.279 24 A HN -0.045 nan 8.150 nan 0.000 0.411 25 V N 1.247 121.236 119.914 0.125 0.000 2.577 25 V HA 0.578 4.698 4.120 -0.000 0.000 0.303 25 V C -0.946 175.242 176.094 0.156 0.000 1.042 25 V CA -0.397 61.977 62.300 0.123 0.000 0.872 25 V CB 1.366 33.260 31.823 0.118 0.000 0.998 25 V HN 1.000 nan 8.190 nan 0.000 0.423 26 L N 6.780 128.063 121.223 0.100 0.000 2.296 26 L HA 0.891 5.231 4.340 -0.000 0.000 0.286 26 L C -0.875 176.048 176.870 0.088 0.000 1.023 26 L CA 0.068 54.957 54.840 0.082 0.000 0.812 26 L CB 1.741 43.822 42.059 0.037 0.000 1.223 26 L HN 0.429 nan 8.230 nan 0.000 0.421 27 V N 4.359 124.338 119.914 0.108 0.000 2.623 27 V HA 0.337 4.457 4.120 -0.000 0.000 0.304 27 V C -0.415 175.722 176.094 0.072 0.000 1.054 27 V CA -0.532 61.823 62.300 0.091 0.000 0.882 27 V CB 1.429 33.321 31.823 0.115 0.000 1.002 27 V HN 0.839 nan 8.190 nan 0.000 0.424 28 D N 4.194 124.622 120.400 0.046 0.000 2.686 28 D HA -0.221 4.419 4.640 -0.000 0.000 0.235 28 D C 1.258 177.572 176.300 0.023 0.000 1.160 28 D CA 1.445 55.465 54.000 0.034 0.000 0.645 28 D CB -0.390 40.434 40.800 0.040 0.000 1.039 28 D HN 0.850 nan 8.370 nan 0.000 0.423 29 R N -2.871 117.637 120.500 0.013 0.000 3.749 29 R HA -0.169 4.170 4.340 -0.000 0.000 0.476 29 R C -0.096 176.187 176.300 -0.029 0.000 0.814 29 R CA 1.614 57.711 56.100 -0.005 0.000 1.494 29 R CB -2.372 27.925 30.300 -0.004 0.000 2.164 29 R HN 0.420 nan 8.270 nan 0.000 0.473 30 T N 1.983 116.515 114.554 -0.036 0.000 2.767 30 T HA 0.639 4.989 4.350 -0.000 0.000 0.288 30 T C 0.436 175.034 174.700 -0.170 0.000 0.963 30 T CA -0.273 61.742 62.100 -0.142 0.000 1.019 30 T CB 1.407 70.173 68.868 -0.170 0.000 0.923 30 T HN 0.079 nan 8.240 nan 0.000 0.468 31 I N 3.594 124.025 120.570 -0.231 0.000 2.362 31 I HA 0.328 4.498 4.170 -0.000 0.000 0.289 31 I C -0.909 175.061 176.117 -0.245 0.000 0.994 31 I CA -0.941 60.281 61.300 -0.130 0.000 1.158 31 I CB 1.054 39.017 38.000 -0.061 0.000 1.315 31 I HN 0.593 nan 8.210 nan 0.000 0.451 32 Y N 6.690 127.007 120.300 0.029 0.000 2.367 32 Y HA 0.497 5.047 4.550 -0.000 0.000 0.342 32 Y C 0.190 176.112 175.900 0.037 0.000 0.979 32 Y CA -0.435 57.685 58.100 0.034 0.000 1.161 32 Y CB 0.893 39.372 38.460 0.032 0.000 1.155 32 Y HN 0.354 nan 8.280 nan 0.000 0.503 33 I N 2.673 123.327 120.570 0.141 0.000 2.354 33 I HA 0.245 4.415 4.170 -0.000 0.000 0.292 33 I C 0.168 176.349 176.117 0.106 0.000 0.989 33 I CA -0.593 60.770 61.300 0.105 0.000 1.188 33 I CB 1.435 39.477 38.000 0.070 0.000 1.342 33 I HN 0.550 nan 8.210 nan 0.000 0.457 34 S N 3.521 119.280 115.700 0.097 0.000 2.569 34 S HA 0.128 4.598 4.470 -0.000 0.000 0.274 34 S C 0.617 175.240 174.600 0.038 0.000 1.353 34 S CA -0.454 57.786 58.200 0.067 0.000 1.023 34 S CB 0.736 63.988 63.200 0.087 0.000 0.876 34 S HN 0.819 nan 8.310 nan 0.000 0.540 35 G N 1.959 110.757 108.800 -0.003 0.000 2.313 35 G HA2 0.251 4.211 3.960 -0.000 0.000 0.250 35 G HA3 0.251 4.211 3.960 -0.000 0.000 0.250 35 G C -0.394 174.500 174.900 -0.010 0.000 1.281 35 G CA -0.378 44.715 45.100 -0.010 0.000 0.917 35 G HN 0.477 nan 8.290 nan 0.000 0.501 36 Q N 0.581 120.388 119.800 0.012 0.000 2.245 36 Q HA 0.518 4.858 4.340 -0.000 0.000 0.256 36 Q C 0.525 176.526 176.000 0.002 0.000 0.942 36 Q CA -0.474 55.338 55.803 0.015 0.000 0.896 36 Q CB 2.254 31.010 28.738 0.030 0.000 1.272 36 Q HN 0.720 nan 8.270 nan 0.000 0.442 37 I N -3.075 117.495 120.570 -0.000 0.000 3.133 37 I HA 0.708 4.878 4.170 -0.000 0.000 0.311 37 I C 0.714 176.832 176.117 0.002 0.000 1.072 37 I CA -1.351 59.946 61.300 -0.006 0.000 1.015 37 I CB 1.715 39.707 38.000 -0.013 0.000 1.233 37 I HN 0.543 nan 8.210 nan 0.000 0.473 38 G N 3.051 111.851 108.800 -0.000 0.000 3.392 38 G HA2 0.286 4.246 3.960 -0.000 0.000 0.247 38 G HA3 0.286 4.246 3.960 -0.000 0.000 0.247 38 G C 0.057 174.962 174.900 0.008 0.000 1.161 38 G CA -0.351 44.751 45.100 0.003 0.000 1.739 38 G HN 0.478 nan 8.290 nan 0.000 0.619 39 M N 0.922 120.529 119.600 0.012 0.000 2.216 39 M HA 0.144 4.624 4.480 -0.000 0.000 0.356 39 M C 0.088 176.398 176.300 0.016 0.000 1.205 39 M CA -0.436 54.874 55.300 0.016 0.000 1.122 39 M CB 1.274 33.887 32.600 0.023 0.000 1.571 39 M HN 0.175 nan 8.290 nan 0.000 0.464 40 D N 5.149 125.559 120.400 0.016 0.000 2.383 40 D HA 0.087 4.727 4.640 -0.000 0.000 0.252 40 D C -1.905 174.405 176.300 0.017 0.000 1.166 40 D CA -1.431 52.578 54.000 0.016 0.000 0.879 40 D CB 1.490 42.299 40.800 0.015 0.000 1.164 40 D HN 0.283 nan 8.370 nan 0.000 0.462 41 P HA -0.056 nan 4.420 nan 0.000 0.220 41 P C 0.938 178.245 177.300 0.013 0.000 1.148 41 P CA 0.674 63.784 63.100 0.016 0.000 0.803 41 P CB 0.269 31.978 31.700 0.014 0.000 0.782 42 S N -1.001 114.706 115.700 0.012 0.000 2.501 42 S HA -0.007 4.463 4.470 -0.000 0.000 0.220 42 S C 1.792 176.397 174.600 0.010 0.000 0.997 42 S CA 0.949 59.154 58.200 0.009 0.000 0.919 42 S CB -0.450 62.755 63.200 0.009 0.000 0.778 42 S HN 0.313 nan 8.310 nan 0.000 0.523 43 S N 0.228 115.934 115.700 0.011 0.000 2.524 43 S HA 0.414 4.884 4.470 -0.000 0.000 0.222 43 S C 1.589 176.197 174.600 0.013 0.000 1.040 43 S CA 0.556 58.762 58.200 0.011 0.000 0.915 43 S CB -0.100 63.107 63.200 0.011 0.000 0.831 43 S HN 0.678 nan 8.310 nan 0.000 0.492 44 G N 1.232 110.042 108.800 0.016 0.000 2.168 44 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.257 44 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.257 44 G C -0.196 174.716 174.900 0.020 0.000 0.997 44 G CA 0.610 45.723 45.100 0.021 0.000 0.708 44 G HN 0.647 nan 8.290 nan 0.000 0.520 45 Q N -0.985 118.825 119.800 0.016 0.000 2.301 45 Q HA 0.675 5.015 4.340 -0.000 0.000 0.267 45 Q C 0.564 176.572 176.000 0.013 0.000 1.035 45 Q CA -1.029 54.782 55.803 0.014 0.000 0.856 45 Q CB 1.766 30.511 28.738 0.012 0.000 1.337 45 Q HN 0.281 nan 8.270 nan 0.000 0.450 46 L N 2.112 123.342 121.223 0.011 0.000 2.490 46 L HA 0.069 4.409 4.340 -0.000 0.000 0.274 46 L C 0.276 177.152 176.870 0.009 0.000 1.201 46 L CA -0.413 54.432 54.840 0.009 0.000 0.869 46 L CB 0.354 42.416 42.059 0.006 0.000 1.123 46 L HN 0.474 nan 8.230 nan 0.000 0.484 47 V N 1.082 121.003 119.914 0.010 0.000 2.963 47 V HA 0.163 4.283 4.120 -0.000 0.000 0.306 47 V C 0.639 176.739 176.094 0.010 0.000 1.077 47 V CA -0.598 61.709 62.300 0.012 0.000 1.124 47 V CB 1.068 32.900 31.823 0.014 0.000 0.987 47 V HN 0.748 nan 8.190 nan 0.000 0.487 48 S N 2.224 117.931 115.700 0.010 0.000 2.652 48 S HA 0.710 5.180 4.470 -0.000 0.000 0.270 48 S C 1.096 175.702 174.600 0.010 0.000 1.243 48 S CA 0.385 58.591 58.200 0.009 0.000 0.999 48 S CB 1.019 64.224 63.200 0.009 0.000 0.973 48 S HN 2.157 nan 8.310 nan 0.000 0.544 49 G N 0.071 108.876 108.800 0.009 0.000 2.192 49 G HA2 0.251 4.211 3.960 -0.000 0.000 0.193 49 G HA3 0.251 4.211 3.960 -0.000 0.000 0.193 49 G C 0.652 175.558 174.900 0.010 0.000 0.999 49 G CA 0.014 45.120 45.100 0.011 0.000 0.659 49 G HN 1.719 nan 8.290 nan 0.000 0.503 50 G N -1.527 107.278 108.800 0.007 0.000 2.584 50 G HA2 0.042 4.002 3.960 -0.000 0.000 0.229 50 G HA3 0.042 4.002 3.960 -0.000 0.000 0.229 50 G C 1.088 175.992 174.900 0.007 0.000 1.320 50 G CA 1.137 46.240 45.100 0.005 0.000 0.891 50 G HN 1.574 nan 8.290 nan 0.000 0.573 51 V N 0.953 120.870 119.914 0.005 0.000 2.407 51 V HA 0.096 4.216 4.120 -0.000 0.000 0.248 51 V C 3.242 179.348 176.094 0.021 0.000 1.055 51 V CA 3.532 65.835 62.300 0.006 0.000 1.049 51 V CB -1.078 30.744 31.823 -0.002 0.000 0.662 51 V HN 2.031 nan 8.190 nan 0.000 0.455 52 A N -0.368 122.468 122.820 0.027 0.000 1.851 52 A HA -0.208 4.112 4.320 -0.000 0.000 0.216 52 A C 2.118 179.727 177.584 0.041 0.000 1.195 52 A CA 1.873 53.934 52.037 0.040 0.000 0.622 52 A CB -0.648 18.374 19.000 0.037 0.000 0.831 52 A HN 0.586 nan 8.150 nan 0.000 0.444 53 E N 0.043 120.262 120.200 0.031 0.000 2.110 53 E HA -0.173 4.177 4.350 -0.000 0.000 0.193 53 E C 1.925 178.540 176.600 0.025 0.000 0.988 53 E CA 1.346 57.764 56.400 0.030 0.000 0.804 53 E CB -0.427 29.287 29.700 0.023 0.000 0.745 53 E HN 0.779 nan 8.360 nan 0.000 0.458 54 E N 0.605 120.816 120.200 0.018 0.000 2.072 54 E HA -0.096 4.254 4.350 -0.000 0.000 0.191 54 E C 2.036 178.642 176.600 0.009 0.000 0.985 54 E CA 0.895 57.301 56.400 0.010 0.000 0.801 54 E CB -0.063 29.639 29.700 0.003 0.000 0.750 54 E HN 0.190 nan 8.360 nan 0.000 0.452 55 A N 1.739 124.571 122.820 0.020 0.000 1.902 55 A HA -0.234 4.086 4.320 -0.000 0.000 0.217 55 A C 2.056 179.637 177.584 -0.005 0.000 1.181 55 A CA 1.702 53.754 52.037 0.026 0.000 0.623 55 A CB -0.372 18.665 19.000 0.062 0.000 0.818 55 A HN 0.074 nan 8.150 nan 0.000 0.443 56 K N -0.794 119.618 120.400 0.020 0.000 2.032 56 K HA -0.270 4.050 4.320 -0.000 0.000 0.209 56 K C 2.301 178.870 176.600 -0.051 0.000 1.048 56 K CA 1.951 58.246 56.287 0.014 0.000 0.927 56 K CB -0.174 32.382 32.500 0.094 0.000 0.712 56 K HN 0.427 nan 8.250 nan 0.000 0.441 57 Q N 0.285 120.077 119.800 -0.013 0.000 2.079 57 Q HA -0.043 4.297 4.340 -0.000 0.000 0.200 57 Q C 1.768 177.749 176.000 -0.032 0.000 0.974 57 Q CA 1.899 57.695 55.803 -0.011 0.000 0.840 57 Q CB -0.353 28.389 28.738 0.007 0.000 0.898 57 Q HN 0.409 nan 8.270 nan 0.000 0.430 58 A N 0.132 122.933 122.820 -0.032 0.000 1.908 58 A HA -0.149 4.171 4.320 -0.000 0.000 0.218 58 A C 2.096 179.649 177.584 -0.051 0.000 1.181 58 A CA 1.522 53.545 52.037 -0.024 0.000 0.627 58 A CB -0.789 18.208 19.000 -0.005 0.000 0.818 58 A HN 0.455 nan 8.150 nan 0.000 0.445 59 L N -0.785 120.346 121.223 -0.153 0.000 2.093 59 L HA -0.176 4.164 4.340 -0.000 0.000 0.208 59 L C 2.562 179.309 176.870 -0.206 0.000 1.085 59 L CA 1.546 56.212 54.840 -0.291 0.000 0.755 59 L CB -0.384 41.193 42.059 -0.802 0.000 0.904 59 L HN 0.336 nan 8.230 nan 0.000 0.435 60 K N -0.102 120.178 120.400 -0.200 0.000 2.063 60 K HA -0.158 4.162 4.320 -0.000 0.000 0.208 60 K C 1.920 178.525 176.600 0.008 0.000 1.048 60 K CA 1.416 57.692 56.287 -0.019 0.000 0.928 60 K CB -0.278 32.235 32.500 0.021 0.000 0.713 60 K HN 0.289 nan 8.250 nan 0.000 0.442 61 N N 1.196 119.892 118.700 -0.008 0.000 2.069 61 N HA -0.193 4.547 4.740 -0.000 0.000 0.191 61 N C 1.711 177.217 175.510 -0.008 0.000 1.031 61 N CA 1.281 54.331 53.050 0.000 0.000 0.852 61 N CB -0.248 38.244 38.487 0.009 0.000 1.018 61 N HN 0.207 nan 8.380 nan 0.000 0.423 62 M N 0.536 120.140 119.600 0.007 0.000 2.108 62 M HA -0.099 4.381 4.480 -0.000 0.000 0.261 62 M C 1.909 178.127 176.300 -0.138 0.000 1.066 62 M CA 1.919 57.219 55.300 -0.000 0.000 1.107 62 M CB -0.421 32.239 32.600 0.100 0.000 1.356 62 M HN 0.162 nan 8.290 nan 0.000 0.406 63 G N 0.041 108.717 108.800 -0.208 0.000 2.440 63 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.218 63 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.218 63 G C 1.309 176.041 174.900 -0.280 0.000 1.154 63 G CA 0.802 45.577 45.100 -0.543 0.000 0.767 63 G HN 0.485 nan 8.290 nan 0.000 0.552 64 E N 0.294 120.420 120.200 -0.123 0.000 2.150 64 E HA -0.034 4.316 4.350 -0.000 0.000 0.193 64 E C 2.559 179.113 176.600 -0.078 0.000 0.985 64 E CA 0.410 56.763 56.400 -0.078 0.000 0.814 64 E CB -0.096 29.584 29.700 -0.033 0.000 0.752 64 E HN 0.525 nan 8.360 nan 0.000 0.466 65 I N 0.743 121.268 120.570 -0.075 0.000 2.202 65 I HA -0.252 3.918 4.170 -0.000 0.000 0.242 65 I C 2.427 178.497 176.117 -0.079 0.000 1.091 65 I CA 0.704 61.973 61.300 -0.052 0.000 1.368 65 I CB -0.187 37.800 38.000 -0.023 0.000 1.058 65 I HN 0.023 nan 8.210 nan 0.000 0.410 66 L N 0.558 121.698 121.223 -0.139 0.000 2.012 66 L HA -0.273 4.067 4.340 -0.000 0.000 0.210 66 L C 2.605 179.393 176.870 -0.138 0.000 1.073 66 L CA 1.603 56.346 54.840 -0.162 0.000 0.748 66 L CB -0.573 41.309 42.059 -0.295 0.000 0.891 66 L HN 0.199 nan 8.230 nan 0.000 0.431 67 K N 0.143 120.453 120.400 -0.150 0.000 2.103 67 K HA -0.205 4.114 4.320 -0.000 0.000 0.207 67 K C 2.077 178.637 176.600 -0.065 0.000 1.048 67 K CA 1.365 57.590 56.287 -0.104 0.000 0.930 67 K CB -0.116 32.328 32.500 -0.093 0.000 0.716 67 K HN 0.298 nan 8.250 nan 0.000 0.444 68 A N 0.542 123.328 122.820 -0.056 0.000 2.019 68 A HA -0.032 4.288 4.320 -0.000 0.000 0.219 68 A C 2.040 179.606 177.584 -0.031 0.000 1.164 68 A CA 1.648 53.664 52.037 -0.036 0.000 0.644 68 A CB -0.454 18.529 19.000 -0.028 0.000 0.805 68 A HN 0.437 nan 8.150 nan 0.000 0.449 69 A N -1.686 121.111 122.820 -0.038 0.000 2.307 69 A HA 0.443 4.763 4.320 -0.000 0.000 0.218 69 A C 1.599 179.163 177.584 -0.033 0.000 1.228 69 A CA 0.978 52.997 52.037 -0.030 0.000 0.857 69 A CB -0.938 18.044 19.000 -0.029 0.000 0.897 69 A HN 1.828 nan 8.150 nan 0.000 0.495 70 G N -1.382 107.394 108.800 -0.040 0.000 2.176 70 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.252 70 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.252 70 G C 0.194 175.068 174.900 -0.043 0.000 1.024 70 G CA 0.329 45.407 45.100 -0.036 0.000 0.755 70 G HN 0.772 nan 8.290 nan 0.000 0.507 71 C N -0.486 118.777 119.300 -0.062 0.000 2.967 71 C HA 0.990 5.450 4.460 -0.000 0.000 0.372 71 C C 0.154 175.073 174.990 -0.117 0.000 1.455 71 C CA -0.085 58.890 59.018 -0.072 0.000 1.638 71 C CB 1.836 29.538 27.740 -0.064 0.000 2.096 71 C HN 0.760 nan 8.230 nan 0.000 0.466 72 D N -1.586 118.746 120.400 -0.114 0.000 2.781 72 D HA 0.377 5.017 4.640 -0.000 0.000 0.295 72 D C 0.057 176.256 176.300 -0.169 0.000 1.143 72 D CA -0.874 53.012 54.000 -0.189 0.000 1.076 72 D CB -0.082 40.673 40.800 -0.074 0.000 1.444 72 D HN 0.317 nan 8.370 nan 0.000 0.567 73 F N -0.172 119.745 119.950 -0.055 0.000 2.333 73 F HA -0.083 4.444 4.527 -0.000 0.000 0.300 73 F C 2.529 178.383 175.800 0.090 0.000 1.083 73 F CA 1.574 59.530 58.000 -0.073 0.000 1.395 73 F CB -0.422 38.348 39.000 -0.384 0.000 1.056 73 F HN 0.485 nan 8.300 nan 0.000 0.529 74 T N -2.928 111.746 114.554 0.200 0.000 3.007 74 T HA -0.149 4.201 4.350 -0.000 0.000 0.270 74 T C 1.336 176.109 174.700 0.123 0.000 1.107 74 T CA 1.464 63.656 62.100 0.154 0.000 1.118 74 T CB -0.617 68.299 68.868 0.080 0.000 0.889 74 T HN 0.231 nan 8.240 nan 0.000 0.506 75 N N 0.701 119.458 118.700 0.095 0.000 2.463 75 N HA 0.157 4.897 4.740 -0.000 0.000 0.181 75 N C -0.117 175.442 175.510 0.082 0.000 1.078 75 N CA 0.006 53.091 53.050 0.059 0.000 0.902 75 N CB -0.001 38.495 38.487 0.014 0.000 0.970 75 N HN 0.280 nan 8.380 nan 0.000 0.451 76 V N 1.554 121.569 119.914 0.168 0.000 2.572 76 V HA 0.012 4.132 4.120 -0.000 0.000 0.291 76 V C 1.390 177.548 176.094 0.106 0.000 1.039 76 V CA 0.000 62.404 62.300 0.173 0.000 1.055 76 V CB 1.278 33.319 31.823 0.364 0.000 0.969 76 V HN 0.148 nan 8.190 nan 0.000 0.482 77 V N 1.115 121.058 119.914 0.049 0.000 3.635 77 V HA 0.495 4.615 4.120 -0.000 0.000 0.266 77 V C 0.290 176.396 176.094 0.020 0.000 1.316 77 V CA 0.258 62.576 62.300 0.031 0.000 1.060 77 V CB 0.209 32.040 31.823 0.013 0.000 0.820 77 V HN 0.705 nan 8.190 nan 0.000 0.447 78 K N 1.796 122.205 120.400 0.016 0.000 2.550 78 K HA 0.638 4.958 4.320 -0.000 0.000 0.252 78 K C -0.648 175.967 176.600 0.026 0.000 0.943 78 K CA 0.508 56.807 56.287 0.019 0.000 0.806 78 K CB 2.016 34.533 32.500 0.028 0.000 1.289 78 K HN 0.506 nan 8.250 nan 0.000 0.435 79 T N -0.664 113.904 114.554 0.024 0.000 2.916 79 T HA 0.718 5.068 4.350 -0.000 0.000 0.292 79 T C -0.715 174.013 174.700 0.046 0.000 1.055 79 T CA -0.717 61.415 62.100 0.053 0.000 1.009 79 T CB 1.706 70.629 68.868 0.092 0.000 1.118 79 T HN 0.362 nan 8.240 nan 0.000 0.497 80 T N 1.493 116.072 114.554 0.041 0.000 2.824 80 T HA 0.588 4.938 4.350 -0.000 0.000 0.282 80 T C -0.761 173.901 174.700 -0.063 0.000 0.993 80 T CA -0.581 61.515 62.100 -0.008 0.000 0.967 80 T CB 1.423 70.292 68.868 0.002 0.000 0.960 80 T HN 0.635 nan 8.240 nan 0.000 0.441 81 V N 5.123 124.954 119.914 -0.139 0.000 2.357 81 V HA 0.448 4.568 4.120 -0.000 0.000 0.284 81 V C -0.444 175.426 176.094 -0.373 0.000 1.018 81 V CA -0.744 61.452 62.300 -0.173 0.000 0.841 81 V CB 1.071 32.821 31.823 -0.122 0.000 0.991 81 V HN 0.708 nan 8.190 nan 0.000 0.437 82 L N 6.686 127.708 121.223 -0.335 0.000 2.287 82 L HA 0.615 4.955 4.340 -0.000 0.000 0.287 82 L C -0.494 176.206 176.870 -0.284 0.000 1.022 82 L CA -0.195 54.403 54.840 -0.403 0.000 0.814 82 L CB 1.226 43.107 42.059 -0.296 0.000 1.217 82 L HN 0.399 nan 8.230 nan 0.000 0.420 83 L N 1.915 122.960 121.223 -0.296 0.000 2.330 83 L HA 0.590 4.930 4.340 -0.000 0.000 0.271 83 L C 1.049 177.834 176.870 -0.143 0.000 1.013 83 L CA -0.493 54.211 54.840 -0.227 0.000 0.816 83 L CB 1.930 43.803 42.059 -0.310 0.000 1.287 83 L HN 0.709 nan 8.230 nan 0.000 0.435 84 A N 0.231 122.989 122.820 -0.103 0.000 2.119 84 A HA 0.000 4.320 4.320 -0.000 0.000 0.216 84 A C 0.313 177.861 177.584 -0.061 0.000 1.152 84 A CA 1.005 53.002 52.037 -0.066 0.000 0.708 84 A CB -0.157 18.814 19.000 -0.048 0.000 0.805 84 A HN 0.739 nan 8.150 nan 0.000 0.460 85 D N -1.621 118.730 120.400 -0.081 0.000 2.764 85 D HA 0.213 4.853 4.640 -0.000 0.000 0.227 85 D C 0.235 176.480 176.300 -0.093 0.000 1.347 85 D CA -0.571 53.390 54.000 -0.064 0.000 0.953 85 D CB 0.904 41.680 40.800 -0.040 0.000 1.476 85 D HN -0.072 nan 8.370 nan 0.000 0.585 86 I N 3.630 124.151 120.570 -0.082 0.000 2.423 86 I HA -0.183 3.986 4.170 -0.000 0.000 0.254 86 I C 1.469 177.573 176.117 -0.021 0.000 1.151 86 I CA 1.223 62.469 61.300 -0.091 0.000 1.421 86 I CB -0.003 37.980 38.000 -0.028 0.000 1.079 86 I HN 0.367 nan 8.210 nan 0.000 0.431 87 N N 0.457 119.156 118.700 -0.002 0.000 2.571 87 N HA -0.097 4.643 4.740 -0.000 0.000 0.189 87 N C 0.700 176.233 175.510 0.040 0.000 1.154 87 N CA 0.647 53.716 53.050 0.030 0.000 0.907 87 N CB -0.219 38.279 38.487 0.018 0.000 0.977 87 N HN 0.414 nan 8.380 nan 0.000 0.449 88 D N -0.309 120.097 120.400 0.012 0.000 2.340 88 D HA 0.009 4.649 4.640 -0.000 0.000 0.220 88 D C 1.323 177.678 176.300 0.092 0.000 1.039 88 D CA -0.117 53.897 54.000 0.022 0.000 0.866 88 D CB -0.105 40.680 40.800 -0.024 0.000 0.913 88 D HN 0.068 nan 8.370 nan 0.000 0.523 89 F N 1.752 121.680 119.950 -0.035 0.000 2.134 89 F HA -0.116 4.410 4.527 -0.000 0.000 0.299 89 F C 1.827 177.597 175.800 -0.049 0.000 1.097 89 F CA 0.958 58.926 58.000 -0.054 0.000 1.264 89 F CB -0.655 38.305 39.000 -0.066 0.000 1.001 89 F HN 0.022 nan 8.300 nan 0.000 0.479 90 N N -1.143 117.651 118.700 0.157 0.000 2.069 90 N HA -0.199 4.541 4.740 -0.000 0.000 0.191 90 N C 1.684 177.232 175.510 0.063 0.000 1.031 90 N CA 2.104 55.185 53.050 0.052 0.000 0.852 90 N CB -0.383 38.121 38.487 0.029 0.000 1.018 90 N HN 0.151 nan 8.380 nan 0.000 0.423 91 T N 0.437 115.038 114.554 0.079 0.000 2.652 91 T HA -0.106 4.244 4.350 -0.000 0.000 0.267 91 T C 2.101 176.861 174.700 0.100 0.000 1.039 91 T CA 0.960 63.104 62.100 0.073 0.000 1.153 91 T CB -0.372 68.532 68.868 0.059 0.000 0.863 91 T HN 0.001 nan 8.240 nan 0.000 0.428 92 V N 2.448 122.444 119.914 0.136 0.000 2.343 92 V HA -0.180 3.940 4.120 -0.000 0.000 0.247 92 V C 2.441 178.649 176.094 0.190 0.000 1.051 92 V CA 1.509 63.912 62.300 0.171 0.000 1.036 92 V CB -0.623 31.313 31.823 0.188 0.000 0.654 92 V HN 0.447 nan 8.190 nan 0.000 0.451 93 N N 0.070 118.845 118.700 0.126 0.000 2.120 93 N HA -0.183 4.557 4.740 -0.000 0.000 0.188 93 N C 1.913 177.479 175.510 0.094 0.000 1.024 93 N CA 1.515 54.576 53.050 0.017 0.000 0.852 93 N CB -0.314 38.072 38.487 -0.168 0.000 1.003 93 N HN 0.561 nan 8.380 nan 0.000 0.424 94 E N 0.922 121.168 120.200 0.076 0.000 2.085 94 E HA -0.043 4.307 4.350 -0.000 0.000 0.194 94 E C 1.910 178.580 176.600 0.118 0.000 0.994 94 E CA 0.892 57.338 56.400 0.077 0.000 0.801 94 E CB -0.225 29.506 29.700 0.052 0.000 0.743 94 E HN 0.372 nan 8.360 nan 0.000 0.453 95 I N -0.538 120.127 120.570 0.157 0.000 2.286 95 I HA -0.213 3.957 4.170 -0.000 0.000 0.245 95 I C 1.966 178.266 176.117 0.305 0.000 1.104 95 I CA 0.955 62.375 61.300 0.201 0.000 1.397 95 I CB -0.324 37.789 38.000 0.188 0.000 1.072 95 I HN 0.186 nan 8.210 nan 0.000 0.417 96 Y N 2.137 122.542 120.300 0.177 0.000 2.165 96 Y HA -0.292 4.258 4.550 -0.000 0.000 0.286 96 Y C 2.308 178.368 175.900 0.266 0.000 1.155 96 Y CA 1.758 60.006 58.100 0.246 0.000 1.164 96 Y CB -0.089 38.481 38.460 0.184 0.000 0.978 96 Y HN 0.000 nan 8.280 nan 0.000 0.513 97 K N -0.125 120.473 120.400 0.330 0.000 2.439 97 K HA -0.144 4.176 4.320 -0.000 0.000 0.197 97 K C 1.744 178.383 176.600 0.065 0.000 1.041 97 K CA 1.057 57.486 56.287 0.236 0.000 0.970 97 K CB -0.085 32.526 32.500 0.186 0.000 0.773 97 K HN 0.547 nan 8.250 nan 0.000 0.479 98 Q N -0.902 118.874 119.800 -0.040 0.000 2.378 98 Q HA -0.093 4.247 4.340 -0.000 0.000 0.205 98 Q C 0.747 176.356 176.000 -0.653 0.000 0.954 98 Q CA 1.109 56.719 55.803 -0.323 0.000 0.901 98 Q CB 0.199 28.690 28.738 -0.410 0.000 0.981 98 Q HN 0.433 nan 8.270 nan 0.000 0.483 99 Y N -2.157 117.889 120.300 -0.424 0.000 2.607 99 Y HA 0.160 4.710 4.550 -0.000 0.000 0.276 99 Y C 0.189 175.528 175.900 -0.934 0.000 1.117 99 Y CA -0.358 57.173 58.100 -0.947 0.000 1.273 99 Y CB 0.717 38.186 38.460 -1.651 0.000 1.282 99 Y HN -0.099 nan 8.280 nan 0.000 0.514 100 F N 1.238 121.054 119.950 -0.224 0.000 2.313 100 F HA 0.371 4.898 4.527 -0.000 0.000 0.369 100 F C 0.948 176.837 175.800 0.148 0.000 1.109 100 F CA -0.960 57.019 58.000 -0.035 0.000 1.132 100 F CB 1.129 40.103 39.000 -0.044 0.000 1.291 100 F HN -0.260 nan 8.300 nan 0.000 0.496 101 K N 0.990 121.472 120.400 0.137 0.000 2.044 101 K HA 0.074 4.394 4.320 -0.000 0.000 0.204 101 K C 0.652 177.152 176.600 -0.166 0.000 1.049 101 K CA 0.845 57.157 56.287 0.043 0.000 0.945 101 K CB -0.004 32.478 32.500 -0.029 0.000 0.724 101 K HN 0.628 nan 8.250 nan 0.000 0.440 102 S N -1.533 113.916 115.700 -0.419 0.000 2.757 102 S HA 0.329 4.799 4.470 -0.000 0.000 0.285 102 S C -1.178 173.021 174.600 -0.667 0.000 1.196 102 S CA -0.916 56.822 58.200 -0.770 0.000 0.856 102 S CB 0.546 63.543 63.200 -0.338 0.000 1.212 102 S HN 0.155 nan 8.310 nan 0.000 0.516 103 N N 0.348 118.756 118.700 -0.487 0.000 2.689 103 N HA -0.136 4.604 4.740 -0.000 0.000 0.263 103 N C -0.873 174.566 175.510 -0.118 0.000 0.987 103 N CA 0.846 53.770 53.050 -0.210 0.000 0.782 103 N CB -1.699 36.730 38.487 -0.095 0.000 0.903 103 N HN 0.561 nan 8.380 nan 0.000 0.547 104 F N 0.394 120.381 119.950 0.061 0.000 2.553 104 F HA 0.175 4.702 4.527 -0.000 0.000 0.356 104 F C -0.835 174.967 175.800 0.004 0.000 1.142 104 F CA -1.400 56.631 58.000 0.052 0.000 1.322 104 F CB -0.096 38.940 39.000 0.059 0.000 1.126 104 F HN 0.030 nan 8.300 nan 0.000 0.599 105 P HA 0.131 nan 4.420 nan 0.000 0.270 105 P C -0.772 176.562 177.300 0.056 0.000 1.223 105 P CA -0.380 62.745 63.100 0.041 0.000 0.785 105 P CB 0.442 32.078 31.700 -0.106 0.000 0.923 106 A N 2.479 125.322 122.820 0.039 0.000 2.448 106 A HA 0.381 4.701 4.320 -0.000 0.000 0.239 106 A C 0.361 177.951 177.584 0.010 0.000 1.080 106 A CA 0.368 52.422 52.037 0.028 0.000 0.779 106 A CB -0.149 18.868 19.000 0.029 0.000 1.026 106 A HN 0.623 nan 8.150 nan 0.000 0.499 107 R N -0.360 120.141 120.500 0.001 0.000 2.707 107 R HA 0.615 4.955 4.340 -0.000 0.000 0.272 107 R C -1.213 175.102 176.300 0.025 0.000 1.011 107 R CA -0.118 55.978 56.100 -0.006 0.000 0.893 107 R CB 1.926 32.181 30.300 -0.074 0.000 1.233 107 R HN 1.131 nan 8.270 nan 0.000 0.464 108 A N 1.582 124.433 122.820 0.052 0.000 2.401 108 A HA 0.920 5.240 4.320 -0.000 0.000 0.310 108 A C -1.519 176.118 177.584 0.089 0.000 1.075 108 A CA -0.331 51.773 52.037 0.112 0.000 0.746 108 A CB 1.978 21.082 19.000 0.172 0.000 1.277 108 A HN 0.831 nan 8.150 nan 0.000 0.425 109 A N 0.906 123.823 122.820 0.162 0.000 2.517 109 A HA 0.843 5.163 4.320 -0.000 0.000 0.297 109 A C -1.186 176.482 177.584 0.140 0.000 1.050 109 A CA -0.444 51.608 52.037 0.024 0.000 0.694 109 A CB 0.789 19.928 19.000 0.232 0.000 1.277 109 A HN 2.081 nan 8.150 nan 0.000 0.400 110 Y N -1.312 118.920 120.300 -0.114 0.000 2.702 110 Y HA 0.677 5.226 4.550 -0.000 0.000 0.336 110 Y C -0.777 175.037 175.900 -0.143 0.000 1.203 110 Y CA -0.926 57.114 58.100 -0.101 0.000 1.072 110 Y CB 0.934 39.363 38.460 -0.051 0.000 1.327 110 Y HN 0.708 nan 8.280 nan 0.000 0.456 111 Q N 2.274 122.111 119.800 0.061 0.000 2.257 111 Q HA 0.675 5.015 4.340 -0.000 0.000 0.255 111 Q C -0.749 175.300 176.000 0.082 0.000 0.920 111 Q CA -0.922 54.873 55.803 -0.013 0.000 0.927 111 Q CB 1.790 30.513 28.738 -0.026 0.000 1.229 111 Q HN 0.806 nan 8.270 nan 0.000 0.433 112 V N 0.261 120.196 119.914 0.035 0.000 3.193 112 V HA 0.720 4.840 4.120 -0.000 0.000 0.320 112 V C 0.620 176.726 176.094 0.019 0.000 1.112 112 V CA 0.186 62.525 62.300 0.065 0.000 1.026 112 V CB 0.941 32.796 31.823 0.053 0.000 1.128 112 V HN 0.916 nan 8.190 nan 0.000 0.452 113 A N 0.710 123.541 122.820 0.019 0.000 1.930 113 A HA 0.736 5.056 4.320 -0.000 0.000 0.215 113 A C 1.200 178.782 177.584 -0.004 0.000 1.176 113 A CA 1.214 53.254 52.037 0.005 0.000 0.632 113 A CB -0.466 18.537 19.000 0.005 0.000 0.819 113 A HN 2.266 nan 8.150 nan 0.000 0.445 114 A N -1.624 121.193 122.820 -0.005 0.000 2.594 114 A HA 0.623 4.943 4.320 -0.000 0.000 0.296 114 A C -1.196 176.378 177.584 -0.017 0.000 1.056 114 A CA -0.521 51.508 52.037 -0.013 0.000 0.693 114 A CB 0.465 19.459 19.000 -0.010 0.000 1.278 114 A HN 0.258 nan 8.150 nan 0.000 0.408 115 L N 1.226 122.435 121.223 -0.024 0.000 2.319 115 L HA 0.589 4.928 4.340 -0.000 0.000 0.267 115 L C -2.235 174.619 176.870 -0.027 0.000 1.011 115 L CA -2.384 52.438 54.840 -0.031 0.000 0.818 115 L CB 2.015 44.049 42.059 -0.041 0.000 1.316 115 L HN 0.453 nan 8.230 nan 0.000 0.432 116 P HA 0.020 nan 4.420 nan 0.000 0.264 116 P C -0.459 176.830 177.300 -0.018 0.000 1.183 116 P CA 0.159 63.242 63.100 -0.028 0.000 0.763 116 P CB 0.274 31.948 31.700 -0.044 0.000 0.807 117 K N 1.955 122.349 120.400 -0.010 0.000 3.407 117 K HA -0.217 4.103 4.320 -0.000 0.000 0.312 117 K C 0.944 177.541 176.600 -0.006 0.000 1.302 117 K CA 0.789 57.074 56.287 -0.004 0.000 0.931 117 K CB -2.220 30.281 32.500 0.000 0.000 1.257 117 K HN 0.981 nan 8.250 nan 0.000 0.454 118 G N 0.277 109.071 108.800 -0.010 0.000 2.176 118 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.252 118 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.252 118 G C 0.106 174.998 174.900 -0.014 0.000 1.024 118 G CA 0.446 45.540 45.100 -0.011 0.000 0.755 118 G HN 0.337 nan 8.290 nan 0.000 0.507 119 S N -0.422 115.268 115.700 -0.017 0.000 2.566 119 S HA 0.279 4.749 4.470 -0.000 0.000 0.280 119 S C 1.583 176.166 174.600 -0.028 0.000 1.343 119 S CA -0.225 57.962 58.200 -0.020 0.000 1.036 119 S CB 0.834 64.019 63.200 -0.025 0.000 0.866 119 S HN 0.403 nan 8.310 nan 0.000 0.526 120 R N 0.610 121.093 120.500 -0.028 0.000 2.246 120 R HA 0.380 4.720 4.340 -0.000 0.000 0.199 120 R C 0.405 176.671 176.300 -0.057 0.000 0.984 120 R CA 0.344 56.421 56.100 -0.038 0.000 1.015 120 R CB -0.447 29.837 30.300 -0.027 0.000 0.930 120 R HN 0.660 nan 8.270 nan 0.000 0.475 121 I N -0.130 120.409 120.570 -0.052 0.000 2.787 121 I HA 0.209 4.379 4.170 -0.000 0.000 0.294 121 I C -1.794 174.291 176.117 -0.054 0.000 1.365 121 I CA -0.685 60.575 61.300 -0.066 0.000 1.029 121 I CB 2.698 40.669 38.000 -0.048 0.000 1.313 121 I HN -0.097 nan 8.210 nan 0.000 0.431 122 E N 7.568 127.725 120.200 -0.071 0.000 2.275 122 E HA 0.587 4.937 4.350 -0.000 0.000 0.270 122 E C -1.864 174.707 176.600 -0.049 0.000 0.882 122 E CA -0.656 55.711 56.400 -0.054 0.000 0.758 122 E CB 1.995 31.654 29.700 -0.067 0.000 1.195 122 E HN 0.570 nan 8.360 nan 0.000 0.419 123 I N 4.549 125.117 120.570 -0.003 0.000 2.447 123 I HA 0.274 4.444 4.170 -0.000 0.000 0.287 123 I C -0.112 176.035 176.117 0.050 0.000 1.023 123 I CA -0.713 60.609 61.300 0.037 0.000 1.083 123 I CB 1.625 39.689 38.000 0.107 0.000 1.245 123 I HN 0.527 nan 8.210 nan 0.000 0.434 124 E N 6.039 126.266 120.200 0.045 0.000 2.232 124 E HA 0.912 5.262 4.350 -0.000 0.000 0.264 124 E C -1.054 175.599 176.600 0.088 0.000 0.973 124 E CA -1.050 55.388 56.400 0.063 0.000 0.849 124 E CB 2.700 32.431 29.700 0.051 0.000 1.198 124 E HN 0.592 nan 8.360 nan 0.000 0.407 125 A N 0.830 123.706 122.820 0.094 0.000 2.609 125 A HA 0.570 4.890 4.320 -0.000 0.000 0.291 125 A C -1.453 176.165 177.584 0.058 0.000 1.096 125 A CA -0.756 51.335 52.037 0.091 0.000 0.684 125 A CB 1.883 20.961 19.000 0.130 0.000 1.282 125 A HN 0.341 nan 8.150 nan 0.000 0.412 126 V N 0.377 120.300 119.914 0.016 0.000 2.588 126 V HA 0.807 4.927 4.120 -0.000 0.000 0.304 126 V C 0.296 176.352 176.094 -0.063 0.000 1.042 126 V CA 0.043 62.289 62.300 -0.090 0.000 0.877 126 V CB 1.355 33.105 31.823 -0.123 0.000 0.996 126 V HN 1.631 nan 8.190 nan 0.000 0.425 127 A N 5.230 127.990 122.820 -0.099 0.000 2.430 127 A HA 0.953 5.272 4.320 -0.000 0.000 0.300 127 A C -1.198 176.336 177.584 -0.084 0.000 1.124 127 A CA -0.652 51.355 52.037 -0.050 0.000 0.766 127 A CB 1.568 20.559 19.000 -0.016 0.000 1.328 127 A HN 0.591 nan 8.150 nan 0.000 0.424 128 I N 1.252 121.795 120.570 -0.045 0.000 2.406 128 I HA 0.296 4.466 4.170 -0.000 0.000 0.290 128 I C 0.341 176.442 176.117 -0.027 0.000 0.999 128 I CA -0.230 61.043 61.300 -0.044 0.000 1.124 128 I CB 1.206 39.188 38.000 -0.029 0.000 1.289 128 I HN 0.936 nan 8.210 nan 0.000 0.441 129 Q N 3.688 123.472 119.800 -0.028 0.000 2.337 129 Q HA 0.376 4.715 4.340 -0.000 0.000 0.270 129 Q C 0.355 176.348 176.000 -0.012 0.000 1.002 129 Q CA -0.072 55.719 55.803 -0.019 0.000 0.888 129 Q CB 1.157 29.885 28.738 -0.017 0.000 1.222 129 Q HN 0.866 nan 8.270 nan 0.000 0.400 130 G N 3.663 112.456 108.800 -0.010 0.000 2.621 130 G HA2 0.429 4.389 3.960 -0.000 0.000 0.271 130 G HA3 0.429 4.389 3.960 -0.000 0.000 0.271 130 G C -2.345 172.552 174.900 -0.005 0.000 1.236 130 G CA -1.094 44.003 45.100 -0.006 0.000 0.958 130 G HN 0.629 nan 8.290 nan 0.000 0.512 131 P HA 0.465 nan 4.420 nan 0.000 0.278 131 P C -0.720 176.580 177.300 -0.001 0.000 1.238 131 P CA -0.368 62.731 63.100 -0.002 0.000 0.794 131 P CB 1.198 32.896 31.700 -0.002 0.000 0.955 132 L N 1.091 122.314 121.223 0.001 0.000 2.381 132 L HA 0.569 4.908 4.340 -0.000 0.000 0.268 132 L C 0.055 176.926 176.870 0.002 0.000 0.997 132 L CA -0.439 54.403 54.840 0.002 0.000 0.818 132 L CB 2.443 44.505 42.059 0.006 0.000 1.310 132 L HN 0.263 nan 8.230 nan 0.000 0.416 133 T N 0.707 115.262 114.554 0.002 0.000 2.841 133 T HA 0.437 4.787 4.350 -0.000 0.000 0.285 133 T C -0.509 174.191 174.700 0.001 0.000 0.991 133 T CA -0.241 61.859 62.100 0.001 0.000 0.966 133 T CB 1.521 70.389 68.868 0.000 0.000 0.962 133 T HN 0.503 nan 8.240 nan 0.000 0.438 134 T N 3.280 117.833 114.554 -0.002 0.000 2.795 134 T HA 0.701 5.051 4.350 -0.000 0.000 0.282 134 T C 0.235 174.933 174.700 -0.004 0.000 0.980 134 T CA -0.525 61.573 62.100 -0.003 0.000 1.012 134 T CB 1.361 70.225 68.868 -0.007 0.000 0.936 134 T HN 0.739 nan 8.240 nan 0.000 0.457 135 A N 0.000 122.819 122.820 -0.002 0.000 2.254 135 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 135 A CA 0.000 52.036 52.037 -0.002 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