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 3i1s_1_D DATA FIRST_RESID 1 DATA SEQUENCE ARYLGPKLKL SRREGTDLFL KSGVRAIDTK CKIEQAPGQH GARKPRLSDY DATA SEQUENCE GVQLREKQKV RRIYGVLERQ FRNYYKEAAR LKGNTGENLL ALLEGRLDNV DATA SEQUENCE VYRMGFGATR AEARQLVSHK AIMVNGRVVN IASYQVSPND VVSIREKAKK DATA SEQUENCE QSRVKAALEL AEQREKPTWL EVDAGKMEGT FKRKPERSDL SADINEHLIV DATA SEQUENCE ELYSK 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.628 177.584 0.073 0.000 1.274 1 A CA 0.000 52.071 52.037 0.056 0.000 0.836 1 A CB 0.000 19.029 19.000 0.049 0.000 0.831 2 R N 0.174 120.719 120.500 0.076 0.000 2.492 2 R HA -0.081 4.259 4.340 -0.000 0.000 0.272 2 R C 1.229 177.606 176.300 0.128 0.000 0.965 2 R CA 1.028 57.186 56.100 0.097 0.000 1.093 2 R CB -0.081 30.260 30.300 0.069 0.000 0.868 2 R HN 0.871 nan 8.270 nan 0.000 0.425 3 Y N 3.387 123.703 120.300 0.027 0.000 2.030 3 Y HA -0.277 4.272 4.550 -0.000 0.000 0.274 3 Y C 1.391 177.300 175.900 0.015 0.000 1.153 3 Y CA 2.470 60.581 58.100 0.018 0.000 1.115 3 Y CB -0.142 38.327 38.460 0.015 0.000 0.969 3 Y HN 0.601 nan 8.280 nan 0.000 0.488 4 L N -1.799 119.165 121.223 -0.431 0.000 5.044 4 L HA -0.247 4.093 4.340 -0.000 0.000 0.412 4 L C 0.945 177.406 176.870 -0.681 0.000 0.971 4 L CA 0.365 54.945 54.840 -0.433 0.000 1.411 4 L CB -2.201 39.736 42.059 -0.203 0.000 1.884 4 L HN 0.527 nan 8.230 nan 0.000 0.631 5 G N 0.038 107.898 108.800 -1.567 0.000 2.557 5 G HA2 0.582 4.541 3.960 -0.000 0.000 0.292 5 G HA3 0.582 4.541 3.960 -0.000 0.000 0.292 5 G C -2.308 172.341 174.900 -0.418 0.000 1.237 5 G CA -0.673 43.878 45.100 -0.915 0.000 0.978 5 G HN -0.002 nan 8.290 nan 0.000 0.498 6 P HA 0.159 nan 4.420 nan 0.000 0.267 6 P C -0.186 177.192 177.300 0.131 0.000 1.205 6 P CA 0.104 63.211 63.100 0.012 0.000 0.765 6 P CB 1.563 33.281 31.700 0.030 0.000 0.828 7 K N 2.094 122.557 120.400 0.106 0.000 2.308 7 K HA 0.109 4.429 4.320 -0.000 0.000 0.197 7 K C 1.816 178.465 176.600 0.082 0.000 1.049 7 K CA 0.224 56.602 56.287 0.151 0.000 0.991 7 K CB -0.067 32.501 32.500 0.112 0.000 0.836 7 K HN 0.318 nan 8.250 nan 0.000 0.500 8 L N 1.732 122.983 121.223 0.048 0.000 2.265 8 L HA -0.121 4.219 4.340 -0.000 0.000 0.215 8 L C 1.901 178.781 176.870 0.018 0.000 1.117 8 L CA 1.597 56.449 54.840 0.019 0.000 0.782 8 L CB -0.465 41.600 42.059 0.009 0.000 0.914 8 L HN 0.203 nan 8.230 nan 0.000 0.441 9 K N -0.527 119.896 120.400 0.038 0.000 2.026 9 K HA -0.201 4.119 4.320 -0.000 0.000 0.208 9 K C 2.024 178.630 176.600 0.010 0.000 1.048 9 K CA 1.051 57.355 56.287 0.030 0.000 0.929 9 K CB -0.034 32.498 32.500 0.055 0.000 0.713 9 K HN 0.096 nan 8.250 nan 0.000 0.439 10 L N 0.964 122.196 121.223 0.014 0.000 1.943 10 L HA -0.237 4.103 4.340 -0.000 0.000 0.215 10 L C 2.360 179.209 176.870 -0.036 0.000 1.074 10 L CA 1.763 56.582 54.840 -0.035 0.000 0.759 10 L CB -1.044 40.981 42.059 -0.056 0.000 0.888 10 L HN 0.073 nan 8.230 nan 0.000 0.433 11 S N -0.782 114.902 115.700 -0.028 0.000 2.368 11 S HA -0.325 4.145 4.470 -0.000 0.000 0.226 11 S C 2.030 176.605 174.600 -0.041 0.000 1.044 11 S CA 1.715 59.890 58.200 -0.042 0.000 1.062 11 S CB -0.531 62.636 63.200 -0.054 0.000 0.931 11 S HN 0.284 nan 8.310 nan 0.000 0.440 12 R N 1.071 121.552 120.500 -0.030 0.000 2.154 12 R HA -0.239 4.101 4.340 -0.000 0.000 0.236 12 R C 2.520 178.805 176.300 -0.025 0.000 1.121 12 R CA 2.165 58.250 56.100 -0.025 0.000 0.915 12 R CB -0.317 29.975 30.300 -0.014 0.000 0.856 12 R HN 0.247 nan 8.270 nan 0.000 0.431 13 R N 0.959 121.445 120.500 -0.024 0.000 2.097 13 R HA -0.169 4.170 4.340 -0.000 0.000 0.236 13 R C 1.891 178.170 176.300 -0.034 0.000 1.135 13 R CA 2.283 58.367 56.100 -0.027 0.000 0.934 13 R CB -0.602 29.679 30.300 -0.032 0.000 0.846 13 R HN 0.332 nan 8.270 nan 0.000 0.431 14 E N -0.905 119.270 120.200 -0.042 0.000 2.209 14 E HA -0.068 4.282 4.350 -0.000 0.000 0.196 14 E C 1.353 177.932 176.600 -0.035 0.000 0.993 14 E CA 1.308 57.682 56.400 -0.043 0.000 0.819 14 E CB -0.243 29.430 29.700 -0.046 0.000 0.745 14 E HN 0.699 nan 8.360 nan 0.000 0.477 15 G N 0.435 109.215 108.800 -0.033 0.000 2.195 15 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.246 15 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.246 15 G C 0.495 175.374 174.900 -0.036 0.000 0.984 15 G CA 0.595 45.677 45.100 -0.030 0.000 0.633 15 G HN 0.290 nan 8.290 nan 0.000 0.525 16 T N 0.720 115.249 114.554 -0.042 0.000 2.912 16 T HA 0.528 4.878 4.350 -0.000 0.000 0.288 16 T C -0.810 173.834 174.700 -0.094 0.000 1.030 16 T CA -0.412 61.657 62.100 -0.053 0.000 1.020 16 T CB 2.184 71.037 68.868 -0.024 0.000 1.056 16 T HN 0.165 nan 8.240 nan 0.000 0.480 17 D N 1.540 121.842 120.400 -0.164 0.000 2.417 17 D HA 0.086 4.726 4.640 -0.000 0.000 0.250 17 D C 0.486 176.595 176.300 -0.320 0.000 1.166 17 D CA -0.006 53.803 54.000 -0.318 0.000 0.881 17 D CB 0.582 41.064 40.800 -0.530 0.000 1.164 17 D HN 0.430 nan 8.370 nan 0.000 0.467 18 L N 3.354 124.450 121.223 -0.212 0.000 2.766 18 L HA 0.204 4.543 4.340 -0.000 0.000 0.242 18 L C 0.597 177.542 176.870 0.125 0.000 1.136 18 L CA -0.425 54.414 54.840 -0.001 0.000 0.933 18 L CB -0.117 41.947 42.059 0.007 0.000 1.241 18 L HN 0.401 nan 8.230 nan 0.000 0.522 19 F N -1.124 118.812 119.950 -0.024 0.000 2.871 19 F HA -0.268 4.259 4.527 -0.000 0.000 0.326 19 F C 0.654 176.429 175.800 -0.041 0.000 0.675 19 F CA 0.142 58.131 58.000 -0.017 0.000 1.188 19 F CB -2.010 36.983 39.000 -0.012 0.000 1.567 19 F HN -0.006 nan 8.300 nan 0.000 0.325 20 L N 0.968 122.234 121.223 0.071 0.000 2.485 20 L HA 0.074 4.414 4.340 -0.000 0.000 0.275 20 L C 1.496 178.397 176.870 0.052 0.000 1.207 20 L CA 0.106 54.973 54.840 0.044 0.000 0.855 20 L CB 0.285 42.368 42.059 0.039 0.000 1.114 20 L HN 0.206 nan 8.230 nan 0.000 0.485 21 K N 1.238 121.673 120.400 0.058 0.000 3.077 21 K HA -0.209 4.111 4.320 -0.000 0.000 0.264 21 K C 0.152 176.793 176.600 0.067 0.000 1.008 21 K CA 0.512 56.832 56.287 0.054 0.000 0.740 21 K CB -0.507 32.012 32.500 0.033 0.000 1.273 21 K HN 0.751 nan 8.250 nan 0.000 0.477 22 S N -0.826 114.945 115.700 0.119 0.000 2.646 22 S HA 0.774 5.244 4.470 -0.000 0.000 0.273 22 S C 0.486 175.164 174.600 0.130 0.000 1.168 22 S CA 0.343 58.637 58.200 0.156 0.000 1.013 22 S CB 1.154 64.549 63.200 0.326 0.000 1.098 22 S HN 1.135 nan 8.310 nan 0.000 0.544 23 G N -0.804 108.079 108.800 0.137 0.000 2.756 23 G HA2 0.063 4.023 3.960 -0.000 0.000 0.678 23 G HA3 0.063 4.023 3.960 -0.000 0.000 0.678 23 G C 0.332 175.269 174.900 0.061 0.000 1.349 23 G CA -0.301 44.852 45.100 0.090 0.000 0.847 23 G HN 2.074 nan 8.290 nan 0.000 0.548 24 V N -2.661 117.279 119.914 0.043 0.000 0.687 24 V HA -0.483 3.637 4.120 -0.000 0.000 0.092 24 V C 2.195 178.306 176.094 0.027 0.000 0.835 24 V CA 3.646 65.964 62.300 0.030 0.000 3.109 24 V CB -1.932 29.906 31.823 0.025 0.000 0.223 24 V HN 1.659 nan 8.190 nan 0.000 0.153 25 R N 2.072 122.585 120.500 0.022 0.000 2.213 25 R HA 0.361 4.701 4.340 -0.000 0.000 0.198 25 R C 1.542 177.849 176.300 0.012 0.000 1.047 25 R CA 1.423 57.532 56.100 0.014 0.000 0.951 25 R CB -1.108 29.198 30.300 0.009 0.000 0.730 25 R HN 2.115 nan 8.270 nan 0.000 0.493 26 A N 0.306 123.128 122.820 0.004 0.000 5.938 26 A HA -0.267 4.053 4.320 -0.000 0.000 0.284 26 A C 0.384 177.956 177.584 -0.021 0.000 1.994 26 A CA 0.858 52.886 52.037 -0.014 0.000 0.717 26 A CB -1.754 17.239 19.000 -0.011 0.000 1.191 26 A HN 0.706 nan 8.150 nan 0.000 0.377 27 I N -1.066 119.480 120.570 -0.039 0.000 7.277 27 I HA -0.239 3.930 4.170 -0.000 0.000 0.126 27 I C 0.253 176.353 176.117 -0.027 0.000 1.720 27 I CA 1.380 62.660 61.300 -0.033 0.000 2.268 27 I CB -1.981 36.013 38.000 -0.011 0.000 3.404 27 I HN 1.210 nan 8.210 nan 0.000 0.234 28 D N 1.836 122.214 120.400 -0.036 0.000 10.877 28 D HA -0.176 4.464 4.640 -0.000 0.000 0.363 28 D C 0.095 176.383 176.300 -0.019 0.000 3.090 28 D CA 1.847 55.831 54.000 -0.027 0.000 2.557 28 D CB 0.102 40.889 40.800 -0.020 0.000 1.149 28 D HN 0.865 nan 8.370 nan 0.000 0.960 29 T N 1.077 115.622 114.554 -0.015 0.000 0.541 29 T HA -0.128 4.222 4.350 -0.000 0.000 0.774 29 T C 1.089 175.782 174.700 -0.010 0.000 0.992 29 T CA 1.712 63.806 62.100 -0.010 0.000 4.077 29 T CB -0.388 68.475 68.868 -0.007 0.000 2.303 29 T HN 0.885 nan 8.240 nan 0.000 0.398 30 K N -1.131 119.264 120.400 -0.008 0.000 8.070 30 K HA -0.297 4.023 4.320 -0.000 0.000 0.487 30 K C 1.894 178.489 176.600 -0.010 0.000 0.363 30 K CA 2.329 58.611 56.287 -0.007 0.000 1.957 30 K CB -2.449 30.048 32.500 -0.005 0.000 0.676 30 K HN 0.791 nan 8.250 nan 0.000 0.908 31 C N 0.570 119.861 119.300 -0.015 0.000 2.385 31 C HA -0.178 4.282 4.460 -0.000 0.000 0.275 31 C C 1.779 176.759 174.990 -0.017 0.000 1.207 31 C CA 1.463 60.469 59.018 -0.021 0.000 1.760 31 C CB -1.021 26.699 27.740 -0.033 0.000 2.051 31 C HN 0.653 nan 8.230 nan 0.000 0.467 32 K N -1.851 118.540 120.400 -0.015 0.000 5.503 32 K HA -0.306 4.014 4.320 -0.000 0.000 0.447 32 K C 0.392 176.982 176.600 -0.016 0.000 0.396 32 K CA 1.396 57.675 56.287 -0.013 0.000 1.904 32 K CB -1.811 30.683 32.500 -0.010 0.000 0.786 32 K HN 0.491 nan 8.250 nan 0.000 0.639 33 I N 1.733 122.290 120.570 -0.022 0.000 6.248 33 I HA -0.346 3.824 4.170 -0.000 0.000 0.126 33 I C 0.815 176.919 176.117 -0.022 0.000 1.387 33 I CA 2.074 63.357 61.300 -0.028 0.000 2.521 33 I CB 0.088 38.066 38.000 -0.038 0.000 2.602 33 I HN 0.670 nan 8.210 nan 0.000 0.294 34 E N 4.436 124.623 120.200 -0.022 0.000 4.072 34 E HA -0.459 3.891 4.350 -0.000 0.000 0.199 34 E C 1.336 177.931 176.600 -0.010 0.000 1.247 34 E CA 3.055 59.446 56.400 -0.017 0.000 2.229 34 E CB -1.557 28.133 29.700 -0.017 0.000 1.859 34 E HN 1.011 nan 8.360 nan 0.000 0.321 35 Q N -0.304 119.491 119.800 -0.008 0.000 2.346 35 Q HA -0.296 4.044 4.340 -0.000 0.000 0.224 35 Q C 0.635 176.636 176.000 0.001 0.000 1.092 35 Q CA 2.928 58.729 55.803 -0.003 0.000 0.982 35 Q CB -0.931 27.805 28.738 -0.004 0.000 1.085 35 Q HN 1.026 nan 8.270 nan 0.000 0.492 36 A N 0.519 123.339 122.820 0.000 0.000 2.771 36 A HA 0.467 4.787 4.320 -0.000 0.000 0.301 36 A C -2.693 174.892 177.584 0.002 0.000 1.194 36 A CA -1.036 51.004 52.037 0.005 0.000 0.837 36 A CB 1.322 20.325 19.000 0.005 0.000 1.438 36 A HN 0.137 nan 8.150 nan 0.000 0.436 37 P HA 0.333 nan 4.420 nan 0.000 0.261 37 P C 0.506 177.809 177.300 0.005 0.000 1.650 37 P CA 1.205 64.306 63.100 0.002 0.000 0.846 37 P CB 0.004 31.704 31.700 -0.000 0.000 1.758 38 G N 0.556 109.356 108.800 0.001 0.000 2.951 38 G HA2 0.019 3.979 3.960 -0.000 0.000 0.508 38 G HA3 0.019 3.979 3.960 -0.000 0.000 0.508 38 G C -0.059 174.824 174.900 -0.028 0.000 1.203 38 G CA -0.078 45.016 45.100 -0.009 0.000 1.209 38 G HN 0.265 nan 8.290 nan 0.000 0.552 39 Q N 0.105 119.869 119.800 -0.062 0.000 2.091 39 Q HA -0.395 3.945 4.340 -0.000 0.000 0.304 39 Q C 0.883 176.810 176.000 -0.121 0.000 2.420 39 Q CA 2.630 58.348 55.803 -0.142 0.000 0.668 39 Q CB -1.113 27.472 28.738 -0.256 0.000 1.119 39 Q HN 0.857 nan 8.270 nan 0.000 0.696 40 H N -0.085 118.986 119.070 0.001 0.000 2.749 40 H HA 0.244 4.800 4.556 -0.000 0.000 0.306 40 H C 1.261 176.588 175.328 -0.001 0.000 1.091 40 H CA 0.801 56.849 56.048 0.000 0.000 1.180 40 H CB -0.217 29.545 29.762 0.001 0.000 1.349 40 H HN 0.516 nan 8.280 nan 0.000 0.570 41 G N 0.176 109.025 108.800 0.081 0.000 2.426 41 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.214 41 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.214 41 G C 1.893 176.818 174.900 0.042 0.000 1.156 41 G CA 0.522 45.651 45.100 0.049 0.000 0.802 41 G HN 0.459 nan 8.290 nan 0.000 0.534 42 A N 0.626 123.471 122.820 0.042 0.000 1.997 42 A HA -0.044 4.276 4.320 -0.000 0.000 0.221 42 A C 1.688 179.292 177.584 0.033 0.000 1.172 42 A CA 1.063 53.120 52.037 0.033 0.000 0.645 42 A CB -0.308 18.713 19.000 0.035 0.000 0.813 42 A HN 0.294 nan 8.150 nan 0.000 0.454 43 R N -0.425 120.104 120.500 0.048 0.000 2.802 43 R HA 0.110 4.450 4.340 -0.000 0.000 0.264 43 R C 0.529 176.839 176.300 0.016 0.000 0.996 43 R CA 0.747 56.864 56.100 0.029 0.000 1.123 43 R CB 0.058 30.373 30.300 0.025 0.000 0.996 43 R HN 0.413 nan 8.270 nan 0.000 0.444 44 K N 2.943 123.348 120.400 0.007 0.000 2.606 44 K HA 0.278 4.598 4.320 -0.000 0.000 0.196 44 K C -2.114 174.487 176.600 0.001 0.000 1.048 44 K CA -1.522 54.767 56.287 0.004 0.000 1.017 44 K CB 0.524 33.026 32.500 0.003 0.000 1.413 44 K HN 0.351 nan 8.250 nan 0.000 0.568 45 P HA 0.025 nan 4.420 nan 0.000 0.271 45 P C 0.415 177.716 177.300 0.001 0.000 1.228 45 P CA -0.327 62.773 63.100 0.000 0.000 0.797 45 P CB 0.656 32.357 31.700 0.001 0.000 0.914 46 R N -0.503 119.999 120.500 0.003 0.000 2.191 46 R HA 0.219 4.559 4.340 -0.000 0.000 0.196 46 R C -0.061 176.244 176.300 0.008 0.000 0.991 46 R CA -0.197 55.906 56.100 0.005 0.000 1.075 46 R CB -0.851 29.453 30.300 0.007 0.000 1.040 46 R HN 0.315 nan 8.270 nan 0.000 0.526 47 L N 2.244 123.474 121.223 0.011 0.000 3.121 47 L HA -0.213 4.127 4.340 -0.000 0.000 0.581 47 L C 0.427 177.311 176.870 0.024 0.000 1.002 47 L CA 0.388 55.235 54.840 0.013 0.000 1.291 47 L CB -1.261 40.793 42.059 -0.009 0.000 1.409 47 L HN 0.358 nan 8.230 nan 0.000 0.691 48 S N 0.891 116.621 115.700 0.050 0.000 2.580 48 S HA 0.116 4.586 4.470 -0.000 0.000 0.261 48 S C 1.164 175.802 174.600 0.064 0.000 1.366 48 S CA 0.127 58.367 58.200 0.066 0.000 0.996 48 S CB 0.628 63.891 63.200 0.106 0.000 0.902 48 S HN 0.718 nan 8.310 nan 0.000 0.566 49 D N 0.034 120.476 120.400 0.070 0.000 2.133 49 D HA -0.251 4.389 4.640 -0.000 0.000 0.195 49 D C 1.608 177.955 176.300 0.078 0.000 0.997 49 D CA 1.991 56.029 54.000 0.064 0.000 0.840 49 D CB -0.409 40.433 40.800 0.070 0.000 0.947 49 D HN 0.716 nan 8.370 nan 0.000 0.452 50 Y N 0.581 120.884 120.300 0.004 0.000 2.070 50 Y HA -0.098 4.452 4.550 -0.000 0.000 0.280 50 Y C 2.347 178.245 175.900 -0.002 0.000 1.148 50 Y CA 2.497 60.598 58.100 0.002 0.000 1.125 50 Y CB -0.910 37.548 38.460 -0.003 0.000 0.975 50 Y HN 0.000 nan 8.280 nan 0.000 0.492 51 G N 0.305 109.059 108.800 -0.076 0.000 2.599 51 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.219 51 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.219 51 G C 1.823 176.600 174.900 -0.206 0.000 1.193 51 G CA 2.171 47.164 45.100 -0.178 0.000 0.778 51 G HN 0.417 nan 8.290 nan 0.000 0.589 52 V N 0.824 120.674 119.914 -0.107 0.000 2.250 52 V HA -0.358 3.762 4.120 -0.000 0.000 0.250 52 V C 3.021 179.035 176.094 -0.133 0.000 1.060 52 V CA 2.725 64.971 62.300 -0.090 0.000 1.030 52 V CB -0.750 31.049 31.823 -0.040 0.000 0.643 52 V HN 0.546 nan 8.190 nan 0.000 0.445 53 Q N -1.130 118.578 119.800 -0.153 0.000 2.061 53 Q HA -0.267 4.073 4.340 -0.000 0.000 0.204 53 Q C 2.275 178.143 176.000 -0.221 0.000 0.984 53 Q CA 1.951 57.659 55.803 -0.159 0.000 0.846 53 Q CB -0.463 28.206 28.738 -0.115 0.000 0.902 53 Q HN 0.521 nan 8.270 nan 0.000 0.421 54 L N 1.161 122.152 121.223 -0.387 0.000 1.990 54 L HA -0.218 4.122 4.340 -0.000 0.000 0.213 54 L C 2.178 178.916 176.870 -0.219 0.000 1.072 54 L CA 1.888 56.508 54.840 -0.368 0.000 0.755 54 L CB -0.516 41.211 42.059 -0.553 0.000 0.889 54 L HN -0.001 nan 8.230 nan 0.000 0.432 55 R N -0.102 120.284 120.500 -0.189 0.000 2.117 55 R HA -0.195 4.145 4.340 -0.000 0.000 0.243 55 R C 2.271 178.499 176.300 -0.121 0.000 1.143 55 R CA 1.454 57.474 56.100 -0.133 0.000 0.968 55 R CB -0.600 29.638 30.300 -0.102 0.000 0.863 55 R HN 0.491 nan 8.270 nan 0.000 0.444 56 E N 0.086 120.211 120.200 -0.124 0.000 2.107 56 E HA -0.160 4.190 4.350 -0.000 0.000 0.191 56 E C 1.556 178.090 176.600 -0.111 0.000 0.982 56 E CA 1.498 57.834 56.400 -0.107 0.000 0.809 56 E CB 0.050 29.679 29.700 -0.120 0.000 0.756 56 E HN 0.298 nan 8.360 nan 0.000 0.459 57 K N -0.465 119.854 120.400 -0.135 0.000 2.262 57 K HA -0.015 4.305 4.320 -0.000 0.000 0.200 57 K C 1.972 178.386 176.600 -0.311 0.000 1.049 57 K CA 0.945 57.122 56.287 -0.183 0.000 0.979 57 K CB -0.073 32.346 32.500 -0.135 0.000 0.773 57 K HN -0.064 nan 8.250 nan 0.000 0.474 58 Q N 0.925 120.592 119.800 -0.222 0.000 2.311 58 Q HA 0.026 4.366 4.340 -0.000 0.000 0.203 58 Q C 1.787 177.677 176.000 -0.184 0.000 0.954 58 Q CA 1.238 56.907 55.803 -0.223 0.000 0.885 58 Q CB 0.063 28.701 28.738 -0.167 0.000 0.963 58 Q HN 0.460 nan 8.270 nan 0.000 0.471 59 K N -0.842 119.477 120.400 -0.135 0.000 1.974 59 K HA -0.074 4.246 4.320 -0.000 0.000 0.211 59 K C 1.837 178.414 176.600 -0.038 0.000 1.039 59 K CA 1.269 57.511 56.287 -0.075 0.000 0.947 59 K CB -0.497 31.977 32.500 -0.043 0.000 0.735 59 K HN 0.082 nan 8.250 nan 0.000 0.441 60 V N 2.203 122.108 119.914 -0.016 0.000 2.257 60 V HA -0.374 3.746 4.120 -0.000 0.000 0.257 60 V C 2.689 178.833 176.094 0.084 0.000 1.077 60 V CA 2.380 64.722 62.300 0.071 0.000 1.063 60 V CB -0.548 31.306 31.823 0.052 0.000 0.664 60 V HN 0.437 nan 8.190 nan 0.000 0.450 61 R N -0.978 119.419 120.500 -0.171 0.000 2.094 61 R HA -0.175 4.165 4.340 -0.000 0.000 0.239 61 R C 2.519 178.807 176.300 -0.020 0.000 1.137 61 R CA 1.764 57.736 56.100 -0.213 0.000 0.943 61 R CB -0.361 29.607 30.300 -0.554 0.000 0.850 61 R HN 0.417 nan 8.270 nan 0.000 0.433 62 R N 0.509 120.966 120.500 -0.072 0.000 2.105 62 R HA -0.116 4.224 4.340 -0.000 0.000 0.239 62 R C 2.258 178.572 176.300 0.024 0.000 1.135 62 R CA 1.208 57.271 56.100 -0.061 0.000 0.967 62 R CB -0.669 29.562 30.300 -0.115 0.000 0.861 62 R HN 0.352 nan 8.270 nan 0.000 0.442 63 I N -0.286 120.336 120.570 0.087 0.000 2.076 63 I HA -0.308 3.862 4.170 -0.000 0.000 0.237 63 I C 1.732 177.880 176.117 0.052 0.000 1.059 63 I CA 1.582 62.939 61.300 0.095 0.000 1.317 63 I CB -0.491 37.625 38.000 0.192 0.000 1.037 63 I HN 0.046 nan 8.210 nan 0.000 0.398 64 Y N 1.258 121.583 120.300 0.042 0.000 2.578 64 Y HA 0.148 4.698 4.550 -0.000 0.000 0.297 64 Y C 1.781 177.728 175.900 0.078 0.000 1.176 64 Y CA 0.358 58.499 58.100 0.068 0.000 1.315 64 Y CB -0.906 37.631 38.460 0.128 0.000 1.031 64 Y HN 0.347 nan 8.280 nan 0.000 0.524 65 G N 0.788 109.696 108.800 0.180 0.000 2.323 65 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.292 65 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.292 65 G C -0.268 174.726 174.900 0.157 0.000 1.040 65 G CA 0.380 45.558 45.100 0.129 0.000 0.942 65 G HN 0.184 nan 8.290 nan 0.000 0.506 66 V N -0.133 119.892 119.914 0.185 0.000 2.630 66 V HA 0.743 4.863 4.120 -0.000 0.000 0.305 66 V C 0.680 176.842 176.094 0.114 0.000 1.046 66 V CA -1.302 61.116 62.300 0.197 0.000 0.934 66 V CB 1.739 33.765 31.823 0.339 0.000 1.003 66 V HN 0.195 nan 8.190 nan 0.000 0.451 67 L N 1.542 122.826 121.223 0.101 0.000 2.472 67 L HA 0.438 4.778 4.340 -0.000 0.000 0.256 67 L C 1.600 178.524 176.870 0.090 0.000 1.111 67 L CA 0.084 54.959 54.840 0.059 0.000 0.800 67 L CB 0.349 42.441 42.059 0.056 0.000 1.286 67 L HN 0.831 nan 8.230 nan 0.000 0.479 68 E N 0.239 120.476 120.200 0.062 0.000 2.023 68 E HA -0.186 4.164 4.350 -0.000 0.000 0.196 68 E C 2.059 178.754 176.600 0.159 0.000 1.003 68 E CA 1.624 58.089 56.400 0.109 0.000 0.809 68 E CB 0.076 29.810 29.700 0.056 0.000 0.755 68 E HN 0.330 nan 8.360 nan 0.000 0.449 69 R N 0.258 120.807 120.500 0.082 0.000 2.113 69 R HA -0.195 4.145 4.340 -0.000 0.000 0.231 69 R C 2.518 178.829 176.300 0.019 0.000 1.129 69 R CA 2.054 58.185 56.100 0.051 0.000 0.915 69 R CB -1.109 29.201 30.300 0.018 0.000 0.837 69 R HN 0.464 nan 8.270 nan 0.000 0.430 70 Q N -0.699 119.079 119.800 -0.038 0.000 2.062 70 Q HA -0.227 4.113 4.340 -0.000 0.000 0.209 70 Q C 2.064 177.874 176.000 -0.317 0.000 0.996 70 Q CA 2.171 57.837 55.803 -0.229 0.000 0.859 70 Q CB -0.279 28.346 28.738 -0.189 0.000 0.920 70 Q HN 0.265 nan 8.270 nan 0.000 0.415 71 F N 0.598 120.458 119.950 -0.150 0.000 2.126 71 F HA -0.250 4.277 4.527 -0.000 0.000 0.299 71 F C 2.413 178.279 175.800 0.111 0.000 1.096 71 F CA 1.756 59.764 58.000 0.013 0.000 1.255 71 F CB -0.107 38.932 39.000 0.064 0.000 0.997 71 F HN 0.006 nan 8.300 nan 0.000 0.479 72 R N 1.055 121.760 120.500 0.342 0.000 2.127 72 R HA -0.238 4.102 4.340 -0.000 0.000 0.228 72 R C 1.964 178.392 176.300 0.213 0.000 1.125 72 R CA 2.399 58.726 56.100 0.379 0.000 0.904 72 R CB -1.305 29.133 30.300 0.229 0.000 0.831 72 R HN 0.227 nan 8.270 nan 0.000 0.431 73 N N -0.797 117.948 118.700 0.075 0.000 2.073 73 N HA -0.245 4.495 4.740 -0.000 0.000 0.199 73 N C 1.626 177.174 175.510 0.063 0.000 1.023 73 N CA 2.005 55.072 53.050 0.028 0.000 0.880 73 N CB -0.675 37.773 38.487 -0.066 0.000 1.052 73 N HN 0.276 nan 8.380 nan 0.000 0.449 74 Y N -0.048 120.222 120.300 -0.051 0.000 2.069 74 Y HA -0.273 4.277 4.550 -0.000 0.000 0.278 74 Y C 2.361 178.168 175.900 -0.154 0.000 1.175 74 Y CA 1.294 59.306 58.100 -0.147 0.000 1.134 74 Y CB -1.410 36.883 38.460 -0.278 0.000 0.965 74 Y HN 0.270 nan 8.280 nan 0.000 0.498 75 Y N 1.250 121.484 120.300 -0.110 0.000 2.128 75 Y HA -0.278 4.272 4.550 -0.000 0.000 0.284 75 Y C 2.610 178.500 175.900 -0.017 0.000 1.154 75 Y CA 2.436 60.459 58.100 -0.129 0.000 1.149 75 Y CB -0.484 37.885 38.460 -0.153 0.000 0.976 75 Y HN 0.097 nan 8.280 nan 0.000 0.505 76 K N 0.154 120.623 120.400 0.115 0.000 2.113 76 K HA -0.317 4.002 4.320 -0.000 0.000 0.208 76 K C 2.030 178.568 176.600 -0.104 0.000 1.047 76 K CA 2.128 58.423 56.287 0.014 0.000 0.928 76 K CB -0.255 32.314 32.500 0.114 0.000 0.716 76 K HN 0.456 nan 8.250 nan 0.000 0.446 77 E N 0.431 120.593 120.200 -0.063 0.000 2.051 77 E HA -0.039 4.311 4.350 -0.000 0.000 0.189 77 E C 1.687 178.205 176.600 -0.137 0.000 0.979 77 E CA 1.421 57.782 56.400 -0.066 0.000 0.803 77 E CB -0.308 29.393 29.700 0.001 0.000 0.761 77 E HN 0.362 nan 8.360 nan 0.000 0.451 78 A N 0.955 123.661 122.820 -0.189 0.000 2.139 78 A HA -0.108 4.212 4.320 -0.000 0.000 0.221 78 A C 2.311 179.729 177.584 -0.276 0.000 1.159 78 A CA 1.837 53.736 52.037 -0.229 0.000 0.662 78 A CB -1.000 17.847 19.000 -0.255 0.000 0.796 78 A HN 0.409 nan 8.150 nan 0.000 0.463 79 A N 0.579 123.186 122.820 -0.356 0.000 1.849 79 A HA -0.172 4.148 4.320 -0.000 0.000 0.217 79 A C 2.010 179.492 177.584 -0.170 0.000 1.202 79 A CA 1.658 53.505 52.037 -0.317 0.000 0.629 79 A CB -0.498 18.331 19.000 -0.284 0.000 0.834 79 A HN 0.683 nan 8.150 nan 0.000 0.447 80 R N -1.735 118.690 120.500 -0.125 0.000 0.907 80 R HA 0.443 4.783 4.340 -0.000 0.000 0.051 80 R C 0.602 176.853 176.300 -0.083 0.000 0.449 80 R CA 0.295 56.345 56.100 -0.083 0.000 2.146 80 R CB -0.613 29.650 30.300 -0.062 0.000 0.497 80 R HN 0.450 nan 8.270 nan 0.000 0.796 81 L N 0.385 121.568 121.223 -0.066 0.000 4.696 81 L HA -0.371 3.969 4.340 -0.000 0.000 0.425 81 L C 0.420 177.258 176.870 -0.054 0.000 1.115 81 L CA 0.757 55.559 54.840 -0.062 0.000 0.996 81 L CB -1.257 40.755 42.059 -0.078 0.000 2.077 81 L HN 0.765 nan 8.230 nan 0.000 0.792 82 K N -2.497 117.873 120.400 -0.049 0.000 8.623 82 K HA -0.232 4.088 4.320 -0.000 0.000 0.494 82 K C 1.115 177.690 176.600 -0.042 0.000 0.366 82 K CA 2.100 58.363 56.287 -0.040 0.000 1.954 82 K CB -1.740 30.740 32.500 -0.033 0.000 0.699 82 K HN 0.627 nan 8.250 nan 0.000 0.968 83 G N 1.280 110.052 108.800 -0.047 0.000 2.683 83 G HA2 0.077 4.037 3.960 -0.000 0.000 0.260 83 G HA3 0.077 4.037 3.960 -0.000 0.000 0.260 83 G C -0.055 174.814 174.900 -0.051 0.000 1.238 83 G CA 0.261 45.333 45.100 -0.047 0.000 0.934 83 G HN 0.528 nan 8.290 nan 0.000 0.534 84 N N -0.438 118.235 118.700 -0.045 0.000 2.374 84 N HA -0.060 4.680 4.740 -0.000 0.000 0.269 84 N C 1.607 177.084 175.510 -0.056 0.000 1.310 84 N CA 0.265 53.290 53.050 -0.041 0.000 0.877 84 N CB 0.350 38.817 38.487 -0.032 0.000 1.096 84 N HN 0.381 nan 8.380 nan 0.000 0.484 85 T N 3.441 117.958 114.554 -0.061 0.000 2.607 85 T HA -0.185 4.165 4.350 -0.000 0.000 0.267 85 T C 1.881 176.535 174.700 -0.076 0.000 1.049 85 T CA 1.570 63.615 62.100 -0.092 0.000 1.162 85 T CB -0.824 67.984 68.868 -0.102 0.000 0.863 85 T HN 0.795 nan 8.240 nan 0.000 0.424 86 G N 1.994 110.776 108.800 -0.029 0.000 2.574 86 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.220 86 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.220 86 G C 1.508 176.375 174.900 -0.056 0.000 1.173 86 G CA 1.207 46.296 45.100 -0.018 0.000 0.772 86 G HN 0.448 nan 8.290 nan 0.000 0.585 87 E N 1.170 121.335 120.200 -0.058 0.000 2.033 87 E HA -0.177 4.173 4.350 -0.000 0.000 0.199 87 E C 2.571 179.105 176.600 -0.110 0.000 1.011 87 E CA 1.456 57.808 56.400 -0.079 0.000 0.815 87 E CB -0.490 29.167 29.700 -0.071 0.000 0.755 87 E HN 0.390 nan 8.360 nan 0.000 0.451 88 N N 1.151 119.784 118.700 -0.113 0.000 2.094 88 N HA -0.180 4.560 4.740 -0.000 0.000 0.191 88 N C 1.900 177.304 175.510 -0.177 0.000 1.023 88 N CA 0.717 53.685 53.050 -0.137 0.000 0.857 88 N CB -0.660 37.746 38.487 -0.135 0.000 1.013 88 N HN 0.089 nan 8.380 nan 0.000 0.426 89 L N 0.891 122.004 121.223 -0.183 0.000 2.017 89 L HA -0.048 4.292 4.340 -0.000 0.000 0.208 89 L C 1.865 178.571 176.870 -0.272 0.000 1.073 89 L CA 1.396 56.093 54.840 -0.238 0.000 0.745 89 L CB -0.876 41.059 42.059 -0.206 0.000 0.894 89 L HN 0.082 nan 8.230 nan 0.000 0.432 90 L N -0.414 120.682 121.223 -0.211 0.000 2.131 90 L HA -0.139 4.201 4.340 -0.000 0.000 0.210 90 L C 2.721 179.473 176.870 -0.197 0.000 1.092 90 L CA 1.782 56.497 54.840 -0.207 0.000 0.759 90 L CB -2.184 39.792 42.059 -0.137 0.000 0.903 90 L HN 0.393 nan 8.230 nan 0.000 0.435 91 A N 0.400 123.108 122.820 -0.187 0.000 1.841 91 A HA -0.210 4.110 4.320 -0.000 0.000 0.216 91 A C 2.316 179.802 177.584 -0.164 0.000 1.199 91 A CA 1.893 53.833 52.037 -0.162 0.000 0.621 91 A CB -0.829 18.086 19.000 -0.142 0.000 0.835 91 A HN 0.412 nan 8.150 nan 0.000 0.445 92 L N -0.621 120.449 121.223 -0.254 0.000 2.083 92 L HA -0.155 4.185 4.340 -0.000 0.000 0.209 92 L C 2.538 179.185 176.870 -0.373 0.000 1.083 92 L CA 0.889 55.519 54.840 -0.350 0.000 0.752 92 L CB -0.803 40.930 42.059 -0.543 0.000 0.899 92 L HN 0.328 nan 8.230 nan 0.000 0.433 93 L N -0.056 120.934 121.223 -0.389 0.000 2.081 93 L HA -0.227 4.113 4.340 -0.000 0.000 0.212 93 L C 2.573 179.510 176.870 0.111 0.000 1.080 93 L CA 1.246 55.928 54.840 -0.264 0.000 0.754 93 L CB -0.362 41.335 42.059 -0.604 0.000 0.893 93 L HN 0.286 nan 8.230 nan 0.000 0.433 94 E N -0.104 120.160 120.200 0.108 0.000 2.371 94 E HA -0.058 4.292 4.350 -0.000 0.000 0.194 94 E C 1.893 178.633 176.600 0.233 0.000 1.012 94 E CA 0.769 57.328 56.400 0.265 0.000 0.860 94 E CB 0.031 29.835 29.700 0.173 0.000 0.811 94 E HN 0.335 nan 8.360 nan 0.000 0.502 95 G N -0.213 108.625 108.800 0.063 0.000 2.880 95 G HA2 -0.070 3.890 3.960 -0.000 0.000 0.209 95 G HA3 -0.070 3.890 3.960 -0.000 0.000 0.209 95 G C 0.452 175.302 174.900 -0.084 0.000 1.157 95 G CA -0.376 44.683 45.100 -0.070 0.000 0.779 95 G HN 0.031 nan 8.290 nan 0.000 0.539 96 R N 0.550 121.059 120.500 0.015 0.000 2.484 96 R HA 0.078 4.418 4.340 -0.000 0.000 0.293 96 R C 1.338 177.706 176.300 0.114 0.000 1.023 96 R CA -0.611 55.539 56.100 0.082 0.000 1.037 96 R CB 0.898 31.293 30.300 0.157 0.000 0.951 96 R HN 0.145 nan 8.270 nan 0.000 0.418 97 L N 4.873 126.186 121.223 0.149 0.000 2.010 97 L HA -0.297 4.043 4.340 -0.000 0.000 0.219 97 L C 1.722 178.683 176.870 0.151 0.000 1.077 97 L CA 2.223 57.160 54.840 0.162 0.000 0.773 97 L CB -0.725 41.461 42.059 0.212 0.000 0.892 97 L HN 0.783 nan 8.230 nan 0.000 0.436 98 D N -1.485 119.008 120.400 0.154 0.000 2.228 98 D HA -0.291 4.349 4.640 -0.000 0.000 0.203 98 D C 1.716 178.107 176.300 0.152 0.000 0.988 98 D CA 1.772 55.859 54.000 0.145 0.000 0.864 98 D CB -0.501 40.380 40.800 0.136 0.000 0.928 98 D HN 0.691 nan 8.370 nan 0.000 0.469 99 N N 0.453 119.250 118.700 0.161 0.000 2.305 99 N HA -0.104 4.636 4.740 -0.000 0.000 0.179 99 N C 1.971 177.611 175.510 0.216 0.000 1.019 99 N CA 0.794 53.946 53.050 0.170 0.000 0.869 99 N CB 0.137 38.728 38.487 0.173 0.000 1.000 99 N HN -0.079 nan 8.380 nan 0.000 0.431 100 V N 0.643 120.680 119.914 0.204 0.000 2.282 100 V HA -0.269 3.851 4.120 -0.000 0.000 0.249 100 V C 2.311 178.483 176.094 0.129 0.000 1.057 100 V CA 1.647 64.072 62.300 0.208 0.000 1.032 100 V CB -0.680 31.250 31.823 0.178 0.000 0.645 100 V HN 0.232 nan 8.190 nan 0.000 0.447 101 V N -0.763 119.247 119.914 0.161 0.000 2.231 101 V HA -0.385 3.734 4.120 -0.000 0.000 0.250 101 V C 2.144 178.262 176.094 0.042 0.000 1.058 101 V CA 2.947 65.356 62.300 0.181 0.000 1.022 101 V CB -0.903 31.066 31.823 0.242 0.000 0.640 101 V HN 0.665 nan 8.190 nan 0.000 0.445 102 Y N 1.389 121.683 120.300 -0.010 0.000 2.089 102 Y HA -0.174 4.376 4.550 -0.000 0.000 0.282 102 Y C 2.420 178.240 175.900 -0.134 0.000 1.139 102 Y CA 1.639 59.702 58.100 -0.063 0.000 1.123 102 Y CB -0.241 38.191 38.460 -0.045 0.000 0.980 102 Y HN 0.030 nan 8.280 nan 0.000 0.493 103 R N 0.811 121.319 120.500 0.013 0.000 2.500 103 R HA -0.067 4.272 4.340 -0.000 0.000 0.212 103 R C 0.083 176.190 176.300 -0.323 0.000 1.330 103 R CA 0.849 56.865 56.100 -0.140 0.000 1.262 103 R CB -1.024 29.323 30.300 0.077 0.000 0.998 103 R HN 0.507 nan 8.270 nan 0.000 0.484 104 M N -1.266 118.079 119.600 -0.425 0.000 4.834 104 M HA 0.100 4.580 4.480 -0.000 0.000 0.566 104 M C 0.144 175.933 176.300 -0.852 0.000 2.272 104 M CA 0.244 55.212 55.300 -0.554 0.000 0.401 104 M CB 0.462 32.783 32.600 -0.466 0.000 1.746 104 M HN 0.281 nan 8.290 nan 0.000 0.614 105 G N 1.737 110.166 108.800 -0.620 0.000 5.206 105 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.328 105 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.328 105 G C -0.238 174.468 174.900 -0.323 0.000 1.382 105 G CA 0.659 45.467 45.100 -0.488 0.000 0.994 105 G HN 0.605 nan 8.290 nan 0.000 0.800 106 F N 2.822 122.722 119.950 -0.084 0.000 2.637 106 F HA 0.361 4.888 4.527 -0.000 0.000 0.372 106 F C 1.431 177.212 175.800 -0.032 0.000 1.107 106 F CA 0.725 58.698 58.000 -0.045 0.000 1.325 106 F CB -0.955 38.033 39.000 -0.021 0.000 1.016 106 F HN 1.992 nan 8.300 nan 0.000 0.593 107 G N 0.971 109.871 108.800 0.166 0.000 3.129 107 G HA2 0.229 4.189 3.960 -0.000 0.000 0.686 107 G HA3 0.229 4.189 3.960 -0.000 0.000 0.686 107 G C 0.403 175.372 174.900 0.115 0.000 0.989 107 G CA -0.407 44.774 45.100 0.134 0.000 0.810 107 G HN 1.439 nan 8.290 nan 0.000 0.539 108 A N 1.738 124.633 122.820 0.125 0.000 2.123 108 A HA 0.577 4.897 4.320 -0.000 0.000 0.214 108 A C 1.407 179.166 177.584 0.293 0.000 1.152 108 A CA 2.190 54.309 52.037 0.137 0.000 0.728 108 A CB 0.346 19.403 19.000 0.094 0.000 0.814 108 A HN 1.607 nan 8.150 nan 0.000 0.464 109 T N -2.230 112.508 114.554 0.306 0.000 2.889 109 T HA 0.319 4.669 4.350 -0.000 0.000 0.315 109 T C 0.630 175.389 174.700 0.098 0.000 1.291 109 T CA -0.744 61.480 62.100 0.206 0.000 1.028 109 T CB 1.606 70.527 68.868 0.087 0.000 1.235 109 T HN 0.255 nan 8.240 nan 0.000 0.491 110 R N 0.916 121.263 120.500 -0.255 0.000 2.133 110 R HA -0.178 4.162 4.340 -0.000 0.000 0.247 110 R C 2.437 178.730 176.300 -0.011 0.000 1.151 110 R CA 1.806 57.810 56.100 -0.159 0.000 0.971 110 R CB -0.457 29.666 30.300 -0.296 0.000 0.866 110 R HN 0.699 nan 8.270 nan 0.000 0.447 111 A N 1.102 123.917 122.820 -0.008 0.000 1.851 111 A HA -0.274 4.046 4.320 -0.000 0.000 0.216 111 A C 2.041 179.647 177.584 0.036 0.000 1.195 111 A CA 1.788 53.842 52.037 0.028 0.000 0.622 111 A CB -0.646 18.372 19.000 0.030 0.000 0.831 111 A HN 0.441 nan 8.150 nan 0.000 0.444 112 E N -0.404 119.823 120.200 0.046 0.000 2.160 112 E HA -0.130 4.220 4.350 -0.000 0.000 0.195 112 E C 2.073 178.706 176.600 0.055 0.000 0.991 112 E CA 1.080 57.504 56.400 0.040 0.000 0.810 112 E CB -0.258 29.476 29.700 0.058 0.000 0.742 112 E HN 0.560 nan 8.360 nan 0.000 0.466 113 A N 1.097 123.979 122.820 0.103 0.000 1.873 113 A HA -0.190 4.130 4.320 -0.000 0.000 0.215 113 A C 2.164 179.804 177.584 0.093 0.000 1.186 113 A CA 1.567 53.680 52.037 0.127 0.000 0.616 113 A CB -0.548 18.565 19.000 0.187 0.000 0.823 113 A HN 0.210 nan 8.150 nan 0.000 0.442 114 R N -0.624 119.924 120.500 0.080 0.000 2.094 114 R HA -0.229 4.111 4.340 -0.000 0.000 0.239 114 R C 2.505 178.844 176.300 0.065 0.000 1.137 114 R CA 2.085 58.234 56.100 0.081 0.000 0.943 114 R CB -0.390 29.959 30.300 0.080 0.000 0.850 114 R HN 0.726 nan 8.270 nan 0.000 0.433 115 Q N 0.032 119.846 119.800 0.022 0.000 2.014 115 Q HA -0.232 4.108 4.340 -0.000 0.000 0.207 115 Q C 2.121 178.092 176.000 -0.048 0.000 0.993 115 Q CA 1.857 57.631 55.803 -0.048 0.000 0.850 115 Q CB -0.148 28.476 28.738 -0.190 0.000 0.916 115 Q HN 0.388 nan 8.270 nan 0.000 0.417 116 L N 0.249 121.444 121.223 -0.045 0.000 2.064 116 L HA -0.258 4.082 4.340 -0.000 0.000 0.216 116 L C 2.469 179.370 176.870 0.051 0.000 1.077 116 L CA 1.560 56.398 54.840 -0.002 0.000 0.766 116 L CB -1.120 40.958 42.059 0.030 0.000 0.890 116 L HN 0.250 nan 8.230 nan 0.000 0.435 117 V N -1.058 118.897 119.914 0.068 0.000 2.233 117 V HA -0.303 3.817 4.120 -0.000 0.000 0.247 117 V C 2.709 178.854 176.094 0.085 0.000 1.050 117 V CA 2.073 64.414 62.300 0.069 0.000 1.010 117 V CB -0.685 31.187 31.823 0.082 0.000 0.637 117 V HN 0.454 nan 8.190 nan 0.000 0.444 118 S N -0.878 114.897 115.700 0.126 0.000 2.382 118 S HA -0.204 4.266 4.470 -0.000 0.000 0.228 118 S C 1.454 176.155 174.600 0.168 0.000 1.027 118 S CA 1.173 59.460 58.200 0.145 0.000 0.991 118 S CB -0.509 62.798 63.200 0.178 0.000 0.823 118 S HN 0.756 nan 8.310 nan 0.000 0.469 119 H N 2.537 121.613 119.070 0.010 0.000 3.262 119 H HA 0.259 4.815 4.556 -0.000 0.000 0.270 119 H C 0.445 175.767 175.328 -0.009 0.000 1.431 119 H CA 0.051 56.100 56.048 0.002 0.000 1.237 119 H CB -0.925 28.839 29.762 0.003 0.000 1.443 119 H HN 0.405 nan 8.280 nan 0.000 0.609 120 K N -0.534 119.907 120.400 0.068 0.000 3.333 120 K HA -0.260 4.060 4.320 -0.000 0.000 0.267 120 K C 0.645 177.253 176.600 0.014 0.000 0.863 120 K CA 0.651 56.950 56.287 0.020 0.000 0.646 120 K CB -1.411 31.087 32.500 -0.004 0.000 1.499 120 K HN 0.500 nan 8.250 nan 0.000 0.461 121 A N 0.127 122.960 122.820 0.021 0.000 2.469 121 A HA 0.236 4.556 4.320 -0.000 0.000 0.245 121 A C 0.269 177.821 177.584 -0.054 0.000 1.221 121 A CA -0.215 51.815 52.037 -0.012 0.000 0.946 121 A CB 0.622 19.624 19.000 0.005 0.000 1.049 121 A HN 0.243 nan 8.150 nan 0.000 0.529 122 I N 0.583 121.127 120.570 -0.043 0.000 2.474 122 I HA 0.473 4.642 4.170 -0.000 0.000 0.294 122 I C -0.460 175.612 176.117 -0.075 0.000 1.005 122 I CA -0.540 60.723 61.300 -0.062 0.000 1.113 122 I CB 1.297 39.284 38.000 -0.022 0.000 1.289 122 I HN 0.177 nan 8.210 nan 0.000 0.436 123 M N 5.667 125.218 119.600 -0.081 0.000 2.134 123 M HA 0.414 4.894 4.480 -0.000 0.000 0.310 123 M C -0.616 175.643 176.300 -0.069 0.000 0.966 123 M CA -0.794 54.459 55.300 -0.079 0.000 0.922 123 M CB 2.238 34.800 32.600 -0.065 0.000 1.537 123 M HN 0.152 nan 8.290 nan 0.000 0.424 124 V N 2.908 122.755 119.914 -0.113 0.000 2.649 124 V HA 0.060 4.180 4.120 -0.000 0.000 0.292 124 V C 0.964 177.039 176.094 -0.032 0.000 1.055 124 V CA -0.512 61.732 62.300 -0.093 0.000 1.023 124 V CB 1.161 32.836 31.823 -0.247 0.000 0.992 124 V HN 0.962 nan 8.190 nan 0.000 0.480 125 N N 3.162 121.873 118.700 0.020 0.000 2.220 125 N HA -0.189 4.551 4.740 -0.000 0.000 0.294 125 N C 1.025 176.545 175.510 0.017 0.000 1.243 125 N CA 0.816 53.886 53.050 0.034 0.000 0.936 125 N CB -0.389 38.135 38.487 0.063 0.000 1.228 125 N HN 1.108 nan 8.380 nan 0.000 0.527 126 G N 2.204 111.006 108.800 0.003 0.000 2.698 126 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.200 126 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.200 126 G C -0.214 174.675 174.900 -0.018 0.000 2.083 126 G CA -0.305 44.793 45.100 -0.002 0.000 1.629 126 G HN 0.563 nan 8.290 nan 0.000 0.565 127 R N -0.270 120.212 120.500 -0.030 0.000 2.875 127 R HA 0.736 5.076 4.340 -0.000 0.000 0.251 127 R C -0.015 176.244 176.300 -0.068 0.000 1.123 127 R CA -0.028 56.047 56.100 -0.040 0.000 1.064 127 R CB 1.669 31.951 30.300 -0.030 0.000 1.205 127 R HN 0.813 nan 8.270 nan 0.000 0.503 128 V N 1.490 121.366 119.914 -0.063 0.000 2.583 128 V HA 0.488 4.608 4.120 -0.000 0.000 0.287 128 V C -0.789 175.245 176.094 -0.100 0.000 1.051 128 V CA -0.126 62.129 62.300 -0.074 0.000 1.010 128 V CB 1.130 32.923 31.823 -0.049 0.000 0.988 128 V HN 0.380 nan 8.190 nan 0.000 0.478 129 V N 6.447 126.279 119.914 -0.136 0.000 2.735 129 V HA 0.562 4.682 4.120 -0.000 0.000 0.310 129 V C -0.028 176.018 176.094 -0.081 0.000 1.061 129 V CA -0.287 61.916 62.300 -0.161 0.000 0.913 129 V CB 2.059 33.646 31.823 -0.394 0.000 1.005 129 V HN 1.042 nan 8.190 nan 0.000 0.428 130 N N 1.823 120.506 118.700 -0.029 0.000 2.143 130 N HA 0.134 4.874 4.740 -0.000 0.000 0.229 130 N C -0.462 175.078 175.510 0.051 0.000 1.294 130 N CA -0.210 52.851 53.050 0.018 0.000 0.883 130 N CB 0.382 38.882 38.487 0.022 0.000 1.148 130 N HN 0.376 nan 8.380 nan 0.000 0.511 131 I N 1.915 122.523 120.570 0.063 0.000 2.294 131 I HA 0.305 4.475 4.170 -0.000 0.000 0.295 131 I C 1.647 177.854 176.117 0.149 0.000 1.098 131 I CA -0.586 60.781 61.300 0.111 0.000 1.277 131 I CB -0.026 38.058 38.000 0.141 0.000 1.434 131 I HN 0.111 nan 8.210 nan 0.000 0.498 132 A N 5.694 128.593 122.820 0.131 0.000 1.903 132 A HA -0.237 4.083 4.320 -0.000 0.000 0.219 132 A C 2.208 179.904 177.584 0.186 0.000 1.191 132 A CA 2.461 54.586 52.037 0.147 0.000 0.638 132 A CB -0.683 18.396 19.000 0.132 0.000 0.823 132 A HN 0.770 nan 8.150 nan 0.000 0.451 133 S N -1.947 113.864 115.700 0.185 0.000 2.595 133 S HA -0.099 4.371 4.470 -0.000 0.000 0.235 133 S C 0.658 175.372 174.600 0.191 0.000 0.974 133 S CA 0.273 58.597 58.200 0.207 0.000 0.942 133 S CB -0.876 62.432 63.200 0.180 0.000 0.766 133 S HN 0.533 nan 8.310 nan 0.000 0.536 134 Y N 3.483 123.826 120.300 0.073 0.000 2.849 134 Y HA 0.062 4.611 4.550 -0.000 0.000 0.362 134 Y C 0.639 176.545 175.900 0.010 0.000 1.320 134 Y CA -0.278 57.846 58.100 0.040 0.000 1.678 134 Y CB -0.109 38.367 38.460 0.027 0.000 1.220 134 Y HN 0.263 nan 8.280 nan 0.000 0.518 135 Q N 5.594 125.132 119.800 -0.436 0.000 2.337 135 Q HA 0.197 4.537 4.340 -0.000 0.000 0.255 135 Q C -0.828 174.859 176.000 -0.521 0.000 1.205 135 Q CA -0.029 55.549 55.803 -0.374 0.000 0.902 135 Q CB -0.321 28.248 28.738 -0.282 0.000 1.433 135 Q HN 0.605 nan 8.270 nan 0.000 0.471 136 V N 3.531 123.279 119.914 -0.276 0.000 3.139 136 V HA 0.248 4.368 4.120 -0.000 0.000 0.307 136 V C 0.475 176.393 176.094 -0.294 0.000 1.095 136 V CA 0.398 62.566 62.300 -0.221 0.000 1.160 136 V CB 1.023 32.585 31.823 -0.436 0.000 1.003 136 V HN 0.966 nan 8.190 nan 0.000 0.489 137 S N 3.008 118.624 115.700 -0.140 0.000 2.709 137 S HA 0.692 5.162 4.470 -0.000 0.000 0.302 137 S C -2.931 171.822 174.600 0.256 0.000 1.127 137 S CA -1.641 56.570 58.200 0.019 0.000 0.905 137 S CB 2.018 65.237 63.200 0.032 0.000 1.151 137 S HN 0.607 nan 8.310 nan 0.000 0.510 138 P HA 0.264 nan 4.420 nan 0.000 0.274 138 P C -0.312 177.127 177.300 0.232 0.000 1.246 138 P CA -0.057 63.257 63.100 0.356 0.000 0.795 138 P CB 0.048 31.866 31.700 0.196 0.000 1.006 139 N N -1.457 117.353 118.700 0.182 0.000 2.678 139 N HA -0.185 4.555 4.740 -0.000 0.000 0.250 139 N C -0.235 175.361 175.510 0.143 0.000 1.136 139 N CA 1.335 54.461 53.050 0.126 0.000 0.757 139 N CB -1.333 37.205 38.487 0.085 0.000 1.135 139 N HN 0.537 nan 8.380 nan 0.000 0.565 140 D N -0.157 120.370 120.400 0.213 0.000 2.175 140 D HA 0.489 5.129 4.640 -0.000 0.000 0.248 140 D C -0.222 176.192 176.300 0.191 0.000 1.047 140 D CA -0.288 53.823 54.000 0.185 0.000 0.883 140 D CB 1.658 42.571 40.800 0.189 0.000 1.180 140 D HN -0.179 nan 8.370 nan 0.000 0.438 141 V N 2.694 122.688 119.914 0.134 0.000 2.630 141 V HA 0.527 4.647 4.120 -0.000 0.000 0.305 141 V C -0.320 175.840 176.094 0.110 0.000 1.046 141 V CA -0.771 61.602 62.300 0.122 0.000 0.934 141 V CB 2.032 33.905 31.823 0.084 0.000 1.003 141 V HN 0.350 nan 8.190 nan 0.000 0.451 142 V N 4.624 124.617 119.914 0.131 0.000 2.524 142 V HA 0.753 4.873 4.120 -0.000 0.000 0.297 142 V C -0.242 175.931 176.094 0.132 0.000 1.035 142 V CA 0.033 62.404 62.300 0.119 0.000 0.867 142 V CB 2.110 34.025 31.823 0.153 0.000 1.004 142 V HN 1.055 nan 8.190 nan 0.000 0.426 143 S N 6.934 122.648 115.700 0.022 0.000 2.648 143 S HA 0.756 5.226 4.470 -0.000 0.000 0.305 143 S C -0.304 174.159 174.600 -0.227 0.000 1.094 143 S CA -0.939 57.214 58.200 -0.077 0.000 0.983 143 S CB 1.766 64.932 63.200 -0.057 0.000 1.101 143 S HN 0.719 nan 8.310 nan 0.000 0.514 144 I N 1.208 121.522 120.570 -0.426 0.000 2.581 144 I HA 0.330 4.500 4.170 -0.000 0.000 0.288 144 I C 0.951 176.942 176.117 -0.210 0.000 1.047 144 I CA -0.734 60.324 61.300 -0.404 0.000 1.374 144 I CB 0.519 38.205 38.000 -0.524 0.000 1.423 144 I HN 0.652 nan 8.210 nan 0.000 0.549 145 R N 3.554 123.965 120.500 -0.149 0.000 2.640 145 R HA -0.056 4.284 4.340 -0.000 0.000 0.270 145 R C 1.213 177.462 176.300 -0.084 0.000 1.024 145 R CA 0.132 56.176 56.100 -0.093 0.000 1.085 145 R CB 0.450 30.712 30.300 -0.065 0.000 0.963 145 R HN 0.517 nan 8.270 nan 0.000 0.426 146 E N 3.585 123.747 120.200 -0.062 0.000 2.097 146 E HA -0.243 4.107 4.350 -0.000 0.000 0.196 146 E C 0.812 177.385 176.600 -0.044 0.000 1.000 146 E CA 1.901 58.271 56.400 -0.050 0.000 0.804 146 E CB -0.162 29.517 29.700 -0.036 0.000 0.740 146 E HN 0.569 nan 8.360 nan 0.000 0.454 147 K N 0.029 120.407 120.400 -0.038 0.000 2.504 147 K HA 0.391 4.711 4.320 -0.000 0.000 0.199 147 K C 1.139 177.720 176.600 -0.032 0.000 1.028 147 K CA 0.683 56.953 56.287 -0.029 0.000 1.164 147 K CB 0.453 32.941 32.500 -0.021 0.000 0.877 147 K HN 0.075 nan 8.250 nan 0.000 0.508 148 A N 1.181 123.971 122.820 -0.048 0.000 2.127 148 A HA 0.110 4.430 4.320 -0.000 0.000 0.204 148 A C 1.515 179.061 177.584 -0.062 0.000 1.243 148 A CA -0.198 51.807 52.037 -0.053 0.000 0.887 148 A CB 0.048 19.004 19.000 -0.073 0.000 0.933 148 A HN 0.204 nan 8.150 nan 0.000 0.479 149 K N 0.757 121.113 120.400 -0.073 0.000 2.173 149 K HA -0.127 4.193 4.320 -0.000 0.000 0.207 149 K C 0.130 176.707 176.600 -0.039 0.000 1.046 149 K CA 1.074 57.321 56.287 -0.068 0.000 0.929 149 K CB -0.127 32.337 32.500 -0.061 0.000 0.720 149 K HN 0.107 nan 8.250 nan 0.000 0.453 150 K N 2.099 122.481 120.400 -0.030 0.000 3.216 150 K HA 0.082 4.402 4.320 -0.000 0.000 0.277 150 K C -0.439 176.153 176.600 -0.014 0.000 1.246 150 K CA 0.290 56.567 56.287 -0.018 0.000 1.227 150 K CB 0.042 32.533 32.500 -0.015 0.000 1.487 150 K HN 0.248 nan 8.250 nan 0.000 0.341 151 Q N 0.200 119.992 119.800 -0.014 0.000 2.290 151 Q HA 0.104 4.444 4.340 -0.000 0.000 0.269 151 Q C 0.692 176.691 176.000 -0.002 0.000 1.016 151 Q CA -0.201 55.597 55.803 -0.009 0.000 0.754 151 Q CB 1.419 30.149 28.738 -0.014 0.000 1.247 151 Q HN 0.351 nan 8.270 nan 0.000 0.451 152 S N 3.507 119.208 115.700 0.001 0.000 2.400 152 S HA -0.248 4.222 4.470 -0.000 0.000 0.232 152 S C 1.651 176.257 174.600 0.009 0.000 1.025 152 S CA 1.213 59.416 58.200 0.005 0.000 0.993 152 S CB -0.131 63.071 63.200 0.004 0.000 0.808 152 S HN 0.771 nan 8.310 nan 0.000 0.478 153 R N 0.718 121.222 120.500 0.008 0.000 2.096 153 R HA -0.005 4.335 4.340 -0.000 0.000 0.235 153 R C 2.168 178.483 176.300 0.025 0.000 1.127 153 R CA 1.658 57.766 56.100 0.013 0.000 0.968 153 R CB -0.533 29.770 30.300 0.006 0.000 0.861 153 R HN 0.430 nan 8.270 nan 0.000 0.440 154 V N 0.752 120.683 119.914 0.028 0.000 2.825 154 V HA -0.001 4.119 4.120 -0.000 0.000 0.246 154 V C 1.733 177.863 176.094 0.060 0.000 1.068 154 V CA 0.976 63.310 62.300 0.057 0.000 1.088 154 V CB -0.126 31.727 31.823 0.049 0.000 0.733 154 V HN 0.274 nan 8.190 nan 0.000 0.468 155 K N 0.612 121.032 120.400 0.034 0.000 2.211 155 K HA -0.068 4.252 4.320 -0.000 0.000 0.204 155 K C 1.989 178.602 176.600 0.023 0.000 1.047 155 K CA 1.428 57.732 56.287 0.029 0.000 0.935 155 K CB -0.237 32.272 32.500 0.015 0.000 0.728 155 K HN 0.567 nan 8.250 nan 0.000 0.452 156 A N 0.981 123.813 122.820 0.021 0.000 2.081 156 A HA 0.161 4.481 4.320 -0.000 0.000 0.214 156 A C 2.247 179.838 177.584 0.012 0.000 1.158 156 A CA 0.982 53.027 52.037 0.014 0.000 0.724 156 A CB -0.174 18.834 19.000 0.014 0.000 0.826 156 A HN 0.254 nan 8.150 nan 0.000 0.463 157 A N 0.419 123.254 122.820 0.025 0.000 1.865 157 A HA -0.097 4.223 4.320 -0.000 0.000 0.217 157 A C 2.102 179.667 177.584 -0.031 0.000 1.191 157 A CA 1.622 53.668 52.037 0.015 0.000 0.623 157 A CB -0.675 18.364 19.000 0.065 0.000 0.826 157 A HN 0.451 nan 8.150 nan 0.000 0.444 158 L N -0.435 120.785 121.223 -0.005 0.000 2.046 158 L HA -0.181 4.159 4.340 -0.000 0.000 0.208 158 L C 2.733 179.569 176.870 -0.056 0.000 1.077 158 L CA 1.624 56.436 54.840 -0.047 0.000 0.747 158 L CB -0.509 41.555 42.059 0.008 0.000 0.896 158 L HN 0.564 nan 8.230 nan 0.000 0.432 159 E N 0.393 120.576 120.200 -0.027 0.000 2.204 159 E HA -0.229 4.121 4.350 -0.000 0.000 0.195 159 E C 1.818 178.398 176.600 -0.033 0.000 0.990 159 E CA 1.084 57.468 56.400 -0.026 0.000 0.821 159 E CB 0.073 29.767 29.700 -0.011 0.000 0.750 159 E HN 0.300 nan 8.360 nan 0.000 0.477 160 L N 0.178 121.378 121.223 -0.038 0.000 2.592 160 L HA 0.231 4.571 4.340 -0.000 0.000 0.227 160 L C 1.677 178.503 176.870 -0.073 0.000 1.127 160 L CA 0.871 55.690 54.840 -0.035 0.000 0.884 160 L CB -0.490 41.561 42.059 -0.014 0.000 1.065 160 L HN 0.131 nan 8.230 nan 0.000 0.457 161 A N -0.623 122.131 122.820 -0.110 0.000 1.963 161 A HA 0.004 4.324 4.320 -0.000 0.000 0.207 161 A C 1.798 179.301 177.584 -0.134 0.000 1.243 161 A CA 0.154 52.089 52.037 -0.170 0.000 0.728 161 A CB -0.013 18.846 19.000 -0.235 0.000 0.895 161 A HN 0.397 nan 8.150 nan 0.000 0.467 162 E N -0.124 120.014 120.200 -0.102 0.000 2.396 162 E HA -0.221 4.129 4.350 -0.000 0.000 0.200 162 E C 1.604 178.168 176.600 -0.060 0.000 1.023 162 E CA 1.108 57.460 56.400 -0.080 0.000 0.857 162 E CB -0.095 29.568 29.700 -0.060 0.000 0.775 162 E HN 0.691 nan 8.360 nan 0.000 0.525 163 Q N 0.057 119.825 119.800 -0.054 0.000 2.360 163 Q HA 0.091 4.431 4.340 -0.000 0.000 0.202 163 Q C 0.903 176.887 176.000 -0.028 0.000 0.915 163 Q CA 0.151 55.936 55.803 -0.031 0.000 0.943 163 Q CB 0.419 29.148 28.738 -0.016 0.000 1.064 163 Q HN 0.070 nan 8.270 nan 0.000 0.511 164 R N -0.984 119.482 120.500 -0.057 0.000 2.424 164 R HA 0.144 4.484 4.340 -0.000 0.000 0.166 164 R C 0.989 177.253 176.300 -0.061 0.000 1.347 164 R CA 0.546 56.611 56.100 -0.058 0.000 1.274 164 R CB 0.178 30.409 30.300 -0.114 0.000 1.949 164 R HN 0.089 nan 8.270 nan 0.000 0.537 165 E N 0.522 120.671 120.200 -0.085 0.000 2.465 165 E HA 0.092 4.442 4.350 -0.000 0.000 0.209 165 E C -0.847 175.693 176.600 -0.099 0.000 0.951 165 E CA -0.072 56.287 56.400 -0.068 0.000 0.997 165 E CB 0.369 30.042 29.700 -0.044 0.000 1.025 165 E HN 0.331 nan 8.360 nan 0.000 0.500 166 K N 1.661 121.970 120.400 -0.152 0.000 6.958 166 K HA -0.089 4.231 4.320 -0.000 0.000 0.740 166 K C -2.379 174.084 176.600 -0.229 0.000 2.386 166 K CA 0.418 56.586 56.287 -0.198 0.000 1.731 166 K CB -0.312 32.093 32.500 -0.159 0.000 1.907 166 K HN 0.268 nan 8.250 nan 0.000 0.304 167 P HA 0.009 nan 4.420 nan 0.000 0.271 167 P C 0.185 177.185 177.300 -0.500 0.000 1.233 167 P CA -0.111 62.605 63.100 -0.639 0.000 0.789 167 P CB 0.736 31.774 31.700 -1.103 0.000 0.951 168 T N -1.562 112.749 114.554 -0.405 0.000 3.046 168 T HA 0.021 4.371 4.350 -0.000 0.000 0.242 168 T C 0.980 175.623 174.700 -0.094 0.000 1.018 168 T CA 0.383 62.427 62.100 -0.094 0.000 1.131 168 T CB -0.539 68.420 68.868 0.152 0.000 0.904 168 T HN 0.633 nan 8.240 nan 0.000 0.459 169 W N 3.951 125.169 121.300 -0.138 0.000 3.441 169 W HA 0.565 5.225 4.660 -0.000 0.000 0.361 169 W C -0.864 175.476 176.519 -0.299 0.000 1.184 169 W CA -1.094 56.120 57.345 -0.220 0.000 1.746 169 W CB -1.104 28.198 29.460 -0.263 0.000 0.961 169 W HN 0.030 nan 8.180 nan 0.000 0.787 170 L N -1.059 119.950 121.223 -0.357 0.000 2.735 170 L HA 0.359 4.699 4.340 -0.000 0.000 0.258 170 L C -0.555 176.178 176.870 -0.228 0.000 0.920 170 L CA -2.050 52.609 54.840 -0.302 0.000 0.958 170 L CB 0.359 42.200 42.059 -0.364 0.000 1.499 170 L HN 0.197 nan 8.230 nan 0.000 0.441 171 E N 1.985 122.106 120.200 -0.132 0.000 2.283 171 E HA 0.805 5.155 4.350 -0.000 0.000 0.267 171 E C -1.009 175.541 176.600 -0.083 0.000 1.045 171 E CA -1.047 55.294 56.400 -0.100 0.000 0.884 171 E CB 2.827 32.493 29.700 -0.057 0.000 1.106 171 E HN 0.860 nan 8.360 nan 0.000 0.408 172 V N 1.374 121.241 119.914 -0.078 0.000 2.817 172 V HA 0.220 4.339 4.120 -0.000 0.000 0.303 172 V C -1.870 174.207 176.094 -0.028 0.000 1.151 172 V CA -0.889 61.377 62.300 -0.056 0.000 0.929 172 V CB 2.027 33.773 31.823 -0.129 0.000 1.030 172 V HN 0.890 nan 8.190 nan 0.000 0.427 173 D N 5.141 125.551 120.400 0.016 0.000 2.411 173 D HA 0.497 5.137 4.640 -0.000 0.000 0.225 173 D C 1.021 177.346 176.300 0.041 0.000 1.156 173 D CA 0.464 54.476 54.000 0.021 0.000 0.874 173 D CB 1.799 42.617 40.800 0.030 0.000 1.034 173 D HN 0.858 nan 8.370 nan 0.000 0.502 174 A N 3.205 126.033 122.820 0.013 0.000 2.076 174 A HA -0.037 4.283 4.320 -0.000 0.000 0.220 174 A C 1.866 179.474 177.584 0.040 0.000 1.160 174 A CA 1.686 53.736 52.037 0.021 0.000 0.653 174 A CB -0.181 18.811 19.000 -0.012 0.000 0.801 174 A HN 0.593 nan 8.150 nan 0.000 0.455 175 G N -0.355 108.461 108.800 0.027 0.000 2.471 175 G HA2 -0.083 3.876 3.960 -0.000 0.000 0.211 175 G HA3 -0.083 3.876 3.960 -0.000 0.000 0.211 175 G C 1.473 176.388 174.900 0.025 0.000 1.194 175 G CA 0.865 45.978 45.100 0.022 0.000 0.816 175 G HN 0.494 nan 8.290 nan 0.000 0.545 176 K N 0.263 120.679 120.400 0.026 0.000 2.519 176 K HA 0.079 4.399 4.320 -0.000 0.000 0.196 176 K C 1.019 177.632 176.600 0.020 0.000 1.041 176 K CA 0.036 56.334 56.287 0.019 0.000 0.954 176 K CB -0.722 31.790 32.500 0.020 0.000 0.774 176 K HN 0.288 nan 8.250 nan 0.000 0.480 177 M N 1.417 121.057 119.600 0.066 0.000 3.299 177 M HA -0.250 4.230 4.480 -0.000 0.000 0.169 177 M C -0.933 175.396 176.300 0.049 0.000 1.347 177 M CA 1.269 56.625 55.300 0.094 0.000 0.856 177 M CB -1.236 31.322 32.600 -0.069 0.000 1.266 177 M HN 0.429 nan 8.290 nan 0.000 0.639 178 E N 0.370 120.734 120.200 0.273 0.000 2.846 178 E HA 0.457 4.807 4.350 -0.000 0.000 0.363 178 E C -0.322 176.412 176.600 0.223 0.000 0.933 178 E CA 0.133 56.668 56.400 0.224 0.000 0.766 178 E CB 0.738 30.482 29.700 0.073 0.000 1.404 178 E HN 0.472 nan 8.360 nan 0.000 0.408 179 G N 1.383 110.344 108.800 0.269 0.000 2.531 179 G HA2 0.656 4.616 3.960 -0.000 0.000 0.281 179 G HA3 0.656 4.616 3.960 -0.000 0.000 0.281 179 G C -0.570 174.393 174.900 0.105 0.000 1.382 179 G CA -0.296 44.874 45.100 0.116 0.000 1.045 179 G HN 0.331 nan 8.290 nan 0.000 0.533 180 T N 0.058 114.659 114.554 0.079 0.000 3.566 180 T HA 0.141 4.491 4.350 -0.000 0.000 0.330 180 T C -0.998 173.773 174.700 0.118 0.000 0.877 180 T CA -0.403 61.758 62.100 0.102 0.000 1.030 180 T CB 0.637 69.541 68.868 0.059 0.000 1.033 180 T HN 0.420 nan 8.240 nan 0.000 0.463 181 F N 4.904 124.886 119.950 0.052 0.000 2.495 181 F HA 0.155 4.682 4.527 0.000 0.000 0.339 181 F C 1.511 177.365 175.800 0.090 0.000 1.226 181 F CA 0.306 58.354 58.000 0.079 0.000 0.998 181 F CB 0.204 39.275 39.000 0.118 0.000 1.180 181 F HN 0.499 nan 8.300 nan 0.000 0.611 182 K N 4.945 125.209 120.400 -0.227 0.000 1.964 182 K HA -0.091 4.229 4.320 -0.000 0.000 0.218 182 K C 0.457 176.981 176.600 -0.126 0.000 1.043 182 K CA 1.500 57.712 56.287 -0.124 0.000 0.966 182 K CB 0.239 32.675 32.500 -0.107 0.000 0.739 182 K HN 0.682 nan 8.250 nan 0.000 0.443 183 R N -0.207 120.171 120.500 -0.204 0.000 2.922 183 R HA 0.355 4.695 4.340 -0.000 0.000 0.256 183 R C -0.930 175.280 176.300 -0.150 0.000 1.138 183 R CA -1.120 54.920 56.100 -0.100 0.000 0.995 183 R CB 0.411 30.689 30.300 -0.038 0.000 1.226 183 R HN -0.172 nan 8.270 nan 0.000 0.481 184 K N 2.193 122.569 120.400 -0.040 0.000 2.412 184 K HA 0.159 4.479 4.320 -0.000 0.000 0.281 184 K C -2.058 174.427 176.600 -0.191 0.000 1.027 184 K CA -1.385 54.868 56.287 -0.055 0.000 0.989 184 K CB 0.208 32.691 32.500 -0.029 0.000 0.935 184 K HN 0.491 nan 8.250 nan 0.000 0.475 185 P HA 0.049 nan 4.420 nan 0.000 0.269 185 P C 0.252 177.329 177.300 -0.373 0.000 1.215 185 P CA -0.062 62.621 63.100 -0.695 0.000 0.780 185 P CB 0.897 31.792 31.700 -1.340 0.000 0.898 186 E N 1.452 121.483 120.200 -0.283 0.000 2.190 186 E HA -0.056 4.294 4.350 -0.000 0.000 0.191 186 E C 1.303 177.814 176.600 -0.149 0.000 0.978 186 E CA 0.471 56.775 56.400 -0.160 0.000 0.839 186 E CB 0.168 29.813 29.700 -0.091 0.000 0.787 186 E HN 0.531 nan 8.360 nan 0.000 0.473 187 R N -1.244 119.147 120.500 -0.181 0.000 1.301 187 R HA -0.180 4.160 4.340 -0.000 0.000 0.078 187 R C 1.581 177.834 176.300 -0.078 0.000 0.928 187 R CA 1.625 57.650 56.100 -0.125 0.000 1.951 187 R CB -1.883 28.367 30.300 -0.084 0.000 0.442 187 R HN 0.137 nan 8.270 nan 0.000 0.707 188 S N 0.623 116.291 115.700 -0.053 0.000 2.528 188 S HA -0.130 4.340 4.470 -0.000 0.000 0.244 188 S C 0.822 175.422 174.600 0.001 0.000 0.982 188 S CA 1.379 59.568 58.200 -0.019 0.000 0.953 188 S CB -0.164 63.029 63.200 -0.012 0.000 0.754 188 S HN 0.681 nan 8.310 nan 0.000 0.529 189 D N -0.389 120.000 120.400 -0.017 0.000 2.474 189 D HA 0.235 4.875 4.640 -0.000 0.000 0.213 189 D C 1.235 177.577 176.300 0.069 0.000 1.120 189 D CA -0.306 53.732 54.000 0.063 0.000 0.836 189 D CB -0.284 40.598 40.800 0.137 0.000 1.019 189 D HN 0.462 nan 8.370 nan 0.000 0.507 190 L N 0.041 121.227 121.223 -0.062 0.000 2.526 190 L HA 0.240 4.580 4.340 -0.000 0.000 0.210 190 L C 0.329 177.216 176.870 0.028 0.000 1.048 190 L CA 0.162 54.968 54.840 -0.057 0.000 0.852 190 L CB 0.283 42.201 42.059 -0.235 0.000 1.128 190 L HN -0.173 nan 8.230 nan 0.000 0.482 191 S N 0.447 116.152 115.700 0.008 0.000 2.589 191 S HA 0.426 4.896 4.470 -0.000 0.000 0.256 191 S C 0.161 174.797 174.600 0.060 0.000 1.383 191 S CA 0.166 58.385 58.200 0.030 0.000 0.983 191 S CB 1.008 64.219 63.200 0.018 0.000 0.908 191 S HN 0.560 nan 8.310 nan 0.000 0.572 192 A N 0.315 123.172 122.820 0.063 0.000 4.989 192 A HA 0.510 4.830 4.320 -0.000 0.000 0.238 192 A C -1.128 176.494 177.584 0.063 0.000 0.962 192 A CA -0.646 51.436 52.037 0.074 0.000 0.608 192 A CB -0.568 18.494 19.000 0.103 0.000 1.893 192 A HN 0.582 nan 8.150 nan 0.000 0.923 193 D N 1.171 121.611 120.400 0.067 0.000 2.396 193 D HA 0.219 4.859 4.640 -0.000 0.000 0.255 193 D C 0.392 176.717 176.300 0.042 0.000 1.224 193 D CA 0.657 54.688 54.000 0.051 0.000 0.894 193 D CB -0.601 40.227 40.800 0.047 0.000 0.939 193 D HN 0.516 nan 8.370 nan 0.000 0.506 194 I N -2.259 118.339 120.570 0.046 0.000 2.330 194 I HA 0.389 4.559 4.170 -0.000 0.000 0.289 194 I C -0.724 175.399 176.117 0.009 0.000 1.001 194 I CA -1.019 60.297 61.300 0.026 0.000 1.193 194 I CB 1.210 39.238 38.000 0.047 0.000 1.345 194 I HN -0.279 nan 8.210 nan 0.000 0.461 195 N N 7.124 125.802 118.700 -0.035 0.000 2.645 195 N HA 0.032 4.772 4.740 -0.000 0.000 0.233 195 N C 1.168 176.552 175.510 -0.210 0.000 1.058 195 N CA -0.317 52.685 53.050 -0.080 0.000 0.942 195 N CB 0.917 39.321 38.487 -0.138 0.000 1.210 195 N HN 0.737 nan 8.380 nan 0.000 0.512 196 E N 2.627 122.789 120.200 -0.063 0.000 2.085 196 E HA -0.309 4.041 4.350 -0.000 0.000 0.194 196 E C 0.971 177.520 176.600 -0.085 0.000 0.994 196 E CA 1.610 57.973 56.400 -0.060 0.000 0.801 196 E CB -0.626 29.069 29.700 -0.008 0.000 0.743 196 E HN 0.782 nan 8.360 nan 0.000 0.453 197 H N 1.021 120.096 119.070 0.009 0.000 2.357 197 H HA -0.093 4.463 4.556 -0.000 0.000 0.296 197 H C 2.508 177.853 175.328 0.028 0.000 1.108 197 H CA 1.649 57.710 56.048 0.021 0.000 1.273 197 H CB -0.822 28.950 29.762 0.018 0.000 1.367 197 H HN 0.084 nan 8.280 nan 0.000 0.498 198 L N 0.506 121.371 121.223 -0.597 0.000 1.997 198 L HA -0.215 4.125 4.340 -0.000 0.000 0.216 198 L C 2.670 179.472 176.870 -0.113 0.000 1.074 198 L CA 2.095 56.758 54.840 -0.296 0.000 0.763 198 L CB -0.472 41.375 42.059 -0.353 0.000 0.890 198 L HN 0.574 nan 8.230 nan 0.000 0.434 199 I N -2.655 117.842 120.570 -0.122 0.000 3.444 199 I HA -0.084 4.086 4.170 -0.000 0.000 0.287 199 I C 1.787 177.838 176.117 -0.110 0.000 1.302 199 I CA 0.361 61.598 61.300 -0.105 0.000 1.368 199 I CB 0.159 38.099 38.000 -0.099 0.000 1.048 199 I HN -0.059 nan 8.210 nan 0.000 0.487 200 V N 1.617 121.537 119.914 0.011 0.000 2.300 200 V HA -0.121 3.999 4.120 -0.000 0.000 0.241 200 V C 2.377 178.546 176.094 0.124 0.000 1.034 200 V CA 1.728 64.117 62.300 0.147 0.000 1.021 200 V CB -0.778 31.163 31.823 0.196 0.000 0.662 200 V HN 0.410 nan 8.190 nan 0.000 0.458 201 E N 0.447 120.712 120.200 0.108 0.000 2.082 201 E HA -0.348 4.002 4.350 -0.000 0.000 0.215 201 E C 2.223 178.886 176.600 0.105 0.000 1.048 201 E CA 2.145 58.609 56.400 0.107 0.000 0.869 201 E CB -0.495 29.264 29.700 0.097 0.000 0.773 201 E HN 0.445 nan 8.360 nan 0.000 0.466 202 L N -0.177 121.109 121.223 0.105 0.000 2.089 202 L HA -0.284 4.056 4.340 -0.000 0.000 0.213 202 L C 2.217 179.194 176.870 0.178 0.000 1.079 202 L CA 1.599 56.534 54.840 0.158 0.000 0.758 202 L CB -0.156 42.011 42.059 0.181 0.000 0.891 202 L HN 0.237 nan 8.230 nan 0.000 0.433 203 Y N -1.285 118.896 120.300 -0.198 0.000 2.347 203 Y HA -0.005 4.545 4.550 -0.000 0.000 0.294 203 Y C 1.801 177.582 175.900 -0.199 0.000 1.117 203 Y CA 0.211 58.084 58.100 -0.377 0.000 1.184 203 Y CB 0.212 38.019 38.460 -1.088 0.000 1.047 203 Y HN 0.188 nan 8.280 nan 0.000 0.546 204 S N 1.322 117.081 115.700 0.099 0.000 4.087 204 S HA 0.253 4.723 4.470 -0.000 0.000 0.213 204 S C -0.317 174.337 174.600 0.091 0.000 1.415 204 S CA -0.591 57.702 58.200 0.155 0.000 0.893 204 S CB 0.061 63.401 63.200 0.233 0.000 1.529 204 S HN 0.240 nan 8.310 nan 0.000 0.457 205 K N 0.000 120.430 120.400 0.051 0.000 2.780 205 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 205 K CA 0.000 56.309 56.287 0.038 0.000 0.838 205 K CB 0.000 32.524 32.500 0.040 0.000 1.064 205 K HN 0.000 nan 8.250 nan 0.000 0.543