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 2wwl_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 0.000 177.633 177.584 0.081 0.000 1.274 1 A CA 0.000 52.082 52.037 0.074 0.000 0.836 1 A CB 0.000 19.043 19.000 0.072 0.000 0.831 2 R N -1.279 119.275 120.500 0.091 0.000 2.565 2 R HA 0.377 4.717 4.340 -0.000 0.000 0.347 2 R C 0.269 176.681 176.300 0.187 0.000 1.010 2 R CA 0.307 56.471 56.100 0.105 0.000 1.126 2 R CB -0.081 30.259 30.300 0.068 0.000 1.331 2 R HN 0.850 nan 8.270 nan 0.000 0.552 3 Y N 0.988 121.307 120.300 0.031 0.000 2.852 3 Y HA -0.489 4.061 4.550 -0.000 0.000 0.469 3 Y C 0.677 176.590 175.900 0.021 0.000 1.168 3 Y CA 2.059 60.176 58.100 0.029 0.000 2.632 3 Y CB -0.966 37.515 38.460 0.034 0.000 1.196 3 Y HN 0.088 nan 8.280 nan 0.000 0.624 4 L N -0.606 120.611 121.223 -0.010 0.000 3.898 4 L HA -0.235 4.105 4.340 -0.000 0.000 0.407 4 L C 0.754 177.362 176.870 -0.435 0.000 1.207 4 L CA 0.593 55.355 54.840 -0.130 0.000 0.931 4 L CB -2.233 39.798 42.059 -0.046 0.000 2.014 4 L HN 0.932 nan 8.230 nan 0.000 0.858 5 G N 0.167 108.231 108.800 -1.227 0.000 2.714 5 G HA2 0.529 4.489 3.960 -0.000 0.000 0.197 5 G HA3 0.529 4.489 3.960 -0.000 0.000 0.197 5 G C -2.183 172.391 174.900 -0.544 0.000 1.449 5 G CA -0.160 44.265 45.100 -1.124 0.000 1.065 5 G HN 0.150 nan 8.290 nan 0.000 0.575 6 P HA 0.211 nan 4.420 nan 0.000 0.252 6 P C 0.525 177.892 177.300 0.112 0.000 1.727 6 P CA -0.142 62.936 63.100 -0.036 0.000 1.134 6 P CB 0.574 32.280 31.700 0.011 0.000 1.876 7 K N 1.467 121.947 120.400 0.133 0.000 1.976 7 K HA -0.209 4.111 4.320 -0.000 0.000 0.233 7 K C 1.890 178.587 176.600 0.161 0.000 1.032 7 K CA 1.694 58.106 56.287 0.210 0.000 1.032 7 K CB -0.881 31.695 32.500 0.127 0.000 0.733 7 K HN 0.278 nan 8.250 nan 0.000 0.448 8 L N 1.185 122.466 121.223 0.098 0.000 2.189 8 L HA -0.222 4.118 4.340 -0.000 0.000 0.214 8 L C 2.641 179.555 176.870 0.073 0.000 1.097 8 L CA 1.244 56.130 54.840 0.077 0.000 0.764 8 L CB -0.583 41.514 42.059 0.063 0.000 0.900 8 L HN 0.316 nan 8.230 nan 0.000 0.436 9 K N 0.788 121.238 120.400 0.085 0.000 2.152 9 K HA -0.193 4.127 4.320 -0.000 0.000 0.206 9 K C 2.120 178.761 176.600 0.068 0.000 1.048 9 K CA 1.261 57.593 56.287 0.075 0.000 0.933 9 K CB -0.080 32.473 32.500 0.087 0.000 0.721 9 K HN 0.304 nan 8.250 nan 0.000 0.447 10 L N 0.349 121.616 121.223 0.074 0.000 2.046 10 L HA -0.194 4.146 4.340 -0.000 0.000 0.208 10 L C 2.367 179.251 176.870 0.025 0.000 1.077 10 L CA 1.192 56.053 54.840 0.036 0.000 0.747 10 L CB -0.390 41.666 42.059 -0.006 0.000 0.896 10 L HN 0.160 nan 8.230 nan 0.000 0.432 11 S N -0.091 115.628 115.700 0.030 0.000 2.374 11 S HA -0.243 4.227 4.470 -0.000 0.000 0.227 11 S C 1.925 176.539 174.600 0.024 0.000 1.037 11 S CA 1.382 59.596 58.200 0.024 0.000 1.024 11 S CB -0.413 62.806 63.200 0.032 0.000 0.861 11 S HN 0.394 nan 8.310 nan 0.000 0.456 12 R N 0.836 121.354 120.500 0.031 0.000 2.134 12 R HA -0.110 4.230 4.340 -0.000 0.000 0.248 12 R C 2.034 178.350 176.300 0.026 0.000 1.143 12 R CA 1.597 57.714 56.100 0.029 0.000 0.957 12 R CB -0.283 30.037 30.300 0.034 0.000 0.867 12 R HN 0.138 nan 8.270 nan 0.000 0.441 13 R N 0.481 120.997 120.500 0.027 0.000 2.449 13 R HA -0.012 4.328 4.340 -0.000 0.000 0.262 13 R C 0.534 176.844 176.300 0.017 0.000 1.006 13 R CA 0.640 56.755 56.100 0.025 0.000 1.104 13 R CB 0.288 30.605 30.300 0.029 0.000 1.206 13 R HN 0.112 nan 8.270 nan 0.000 0.538 14 E N -2.416 117.793 120.200 0.014 0.000 2.626 14 E HA 0.164 4.514 4.350 -0.000 0.000 0.198 14 E C 0.681 177.286 176.600 0.008 0.000 0.943 14 E CA 0.779 57.185 56.400 0.009 0.000 1.515 14 E CB 0.481 30.185 29.700 0.007 0.000 1.677 14 E HN 0.102 nan 8.360 nan 0.000 0.897 15 G N 0.565 109.371 108.800 0.010 0.000 2.148 15 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.254 15 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.254 15 G C 0.272 175.174 174.900 0.004 0.000 0.981 15 G CA 0.766 45.871 45.100 0.008 0.000 0.670 15 G HN 0.278 nan 8.290 nan 0.000 0.528 16 T N 1.499 116.055 114.554 0.002 0.000 2.823 16 T HA 0.502 4.852 4.350 -0.000 0.000 0.279 16 T C -0.354 174.339 174.700 -0.011 0.000 0.998 16 T CA -0.603 61.493 62.100 -0.006 0.000 0.994 16 T CB 1.699 70.564 68.868 -0.005 0.000 0.960 16 T HN 0.207 nan 8.240 nan 0.000 0.448 17 D N 2.644 123.028 120.400 -0.026 0.000 2.345 17 D HA 0.468 5.108 4.640 -0.000 0.000 0.247 17 D C -0.308 175.957 176.300 -0.058 0.000 1.108 17 D CA 0.002 53.980 54.000 -0.037 0.000 0.894 17 D CB 1.306 42.064 40.800 -0.070 0.000 1.203 17 D HN 0.292 nan 8.370 nan 0.000 0.430 18 L N 1.086 122.290 121.223 -0.032 0.000 2.466 18 L HA 0.363 4.703 4.340 -0.000 0.000 0.258 18 L C -0.711 176.211 176.870 0.087 0.000 0.973 18 L CA -0.860 53.963 54.840 -0.027 0.000 0.826 18 L CB 2.148 44.201 42.059 -0.009 0.000 1.372 18 L HN 0.278 nan 8.230 nan 0.000 0.409 19 F N 3.231 123.186 119.950 0.008 0.000 2.424 19 F HA 0.356 4.883 4.527 -0.000 0.000 0.356 19 F C 0.755 176.530 175.800 -0.042 0.000 1.110 19 F CA -0.309 57.694 58.000 0.005 0.000 1.161 19 F CB 0.861 39.887 39.000 0.043 0.000 1.115 19 F HN 0.387 nan 8.300 nan 0.000 0.507 20 L N 2.173 123.477 121.223 0.135 0.000 3.122 20 L HA 0.181 4.521 4.340 -0.000 0.000 0.296 20 L C 0.879 177.750 176.870 0.002 0.000 1.040 20 L CA 0.157 55.011 54.840 0.023 0.000 1.164 20 L CB 0.435 42.509 42.059 0.026 0.000 1.990 20 L HN 0.496 nan 8.230 nan 0.000 0.579 21 K N -0.403 120.010 120.400 0.022 0.000 2.614 21 K HA 0.248 4.568 4.320 -0.000 0.000 0.192 21 K C -0.384 176.212 176.600 -0.007 0.000 1.398 21 K CA 0.042 56.329 56.287 0.000 0.000 1.074 21 K CB 0.899 33.407 32.500 0.014 0.000 1.182 21 K HN 0.029 nan 8.250 nan 0.000 0.604 22 S N 0.036 115.739 115.700 0.005 0.000 2.646 22 S HA 0.509 4.979 4.470 -0.000 0.000 0.276 22 S C 0.614 175.105 174.600 -0.182 0.000 1.222 22 S CA -0.496 57.693 58.200 -0.018 0.000 1.014 22 S CB 1.561 64.842 63.200 0.134 0.000 0.991 22 S HN 0.393 nan 8.310 nan 0.000 0.533 23 G N -0.047 108.645 108.800 -0.179 0.000 2.489 23 G HA2 0.360 4.320 3.960 -0.000 0.000 0.271 23 G HA3 0.360 4.320 3.960 -0.000 0.000 0.271 23 G C 0.404 175.051 174.900 -0.421 0.000 1.427 23 G CA -0.075 44.876 45.100 -0.250 0.000 1.057 23 G HN 0.969 nan 8.290 nan 0.000 0.532 24 V N -2.540 117.220 119.914 -0.256 0.000 3.070 24 V HA 0.396 4.516 4.120 -0.000 0.000 0.345 24 V C 1.192 177.268 176.094 -0.030 0.000 1.403 24 V CA 0.235 62.435 62.300 -0.167 0.000 1.155 24 V CB -0.460 31.277 31.823 -0.143 0.000 1.140 24 V HN 0.819 nan 8.190 nan 0.000 0.505 25 R N 0.546 121.027 120.500 -0.032 0.000 2.561 25 R HA 0.670 5.010 4.340 -0.000 0.000 0.213 25 R C 0.689 176.996 176.300 0.012 0.000 0.885 25 R CA 0.517 56.614 56.100 -0.006 0.000 1.002 25 R CB 0.705 30.995 30.300 -0.018 0.000 1.432 25 R HN 0.405 nan 8.270 nan 0.000 0.651 26 A N 2.743 125.569 122.820 0.009 0.000 2.273 26 A HA 0.600 4.920 4.320 -0.000 0.000 0.315 26 A C 0.119 177.750 177.584 0.077 0.000 1.256 26 A CA -0.886 51.171 52.037 0.032 0.000 0.851 26 A CB 0.379 19.388 19.000 0.016 0.000 1.172 26 A HN 0.490 nan 8.150 nan 0.000 0.508 27 I N -0.975 119.655 120.570 0.099 0.000 3.083 27 I HA 0.381 4.551 4.170 -0.000 0.000 0.336 27 I C -0.585 175.587 176.117 0.092 0.000 1.497 27 I CA -0.472 60.913 61.300 0.142 0.000 0.936 27 I CB 0.175 38.257 38.000 0.137 0.000 1.671 27 I HN 0.431 nan 8.210 nan 0.000 0.535 28 D N 1.549 121.993 120.400 0.072 0.000 3.082 28 D HA -0.119 4.521 4.640 -0.000 0.000 0.216 28 D C 0.124 176.447 176.300 0.038 0.000 1.114 28 D CA 1.430 55.459 54.000 0.050 0.000 0.886 28 D CB -1.190 39.635 40.800 0.042 0.000 1.096 28 D HN 0.714 nan 8.370 nan 0.000 0.431 29 T N -1.956 112.621 114.554 0.038 0.000 2.801 29 T HA 0.572 4.922 4.350 -0.000 0.000 0.306 29 T C 0.651 175.364 174.700 0.022 0.000 1.020 29 T CA -0.433 61.684 62.100 0.028 0.000 0.948 29 T CB 1.829 70.713 68.868 0.028 0.000 0.962 29 T HN 0.181 nan 8.240 nan 0.000 0.465 30 K N -0.356 120.055 120.400 0.018 0.000 3.467 30 K HA -0.127 4.193 4.320 -0.000 0.000 0.309 30 K C -0.175 176.435 176.600 0.016 0.000 1.350 30 K CA 0.577 56.873 56.287 0.014 0.000 0.934 30 K CB -2.431 30.076 32.500 0.011 0.000 1.312 30 K HN 0.733 nan 8.250 nan 0.000 0.461 31 C N 0.201 119.514 119.300 0.022 0.000 3.285 31 C HA 0.666 5.126 4.460 -0.000 0.000 0.320 31 C C -1.141 173.864 174.990 0.025 0.000 1.411 31 C CA -0.904 58.129 59.018 0.024 0.000 1.429 31 C CB 1.986 29.744 27.740 0.031 0.000 1.812 31 C HN 0.421 nan 8.230 nan 0.000 0.454 32 K N 0.917 121.332 120.400 0.026 0.000 2.502 32 K HA 0.831 5.151 4.320 -0.000 0.000 0.257 32 K C -1.786 174.830 176.600 0.027 0.000 0.938 32 K CA -0.484 55.817 56.287 0.023 0.000 0.819 32 K CB 2.338 34.848 32.500 0.017 0.000 1.333 32 K HN 0.758 nan 8.250 nan 0.000 0.434 33 I N 2.506 123.091 120.570 0.025 0.000 2.466 33 I HA 0.121 4.291 4.170 -0.000 0.000 0.289 33 I C -0.574 175.555 176.117 0.020 0.000 1.026 33 I CA -0.055 61.261 61.300 0.025 0.000 1.078 33 I CB 1.417 39.432 38.000 0.025 0.000 1.249 33 I HN 1.053 nan 8.210 nan 0.000 0.429 34 E N 3.573 123.785 120.200 0.020 0.000 3.673 34 E HA -0.375 3.975 4.350 -0.000 0.000 0.309 34 E C 0.520 177.129 176.600 0.014 0.000 0.819 34 E CA 1.792 58.203 56.400 0.017 0.000 1.111 34 E CB -2.117 27.592 29.700 0.015 0.000 1.561 34 E HN 0.830 nan 8.360 nan 0.000 0.450 35 Q N 0.756 120.564 119.800 0.013 0.000 2.135 35 Q HA 0.068 4.408 4.340 -0.000 0.000 0.204 35 Q C 0.307 176.310 176.000 0.005 0.000 0.981 35 Q CA 1.982 57.789 55.803 0.008 0.000 0.856 35 Q CB -0.031 28.710 28.738 0.006 0.000 0.902 35 Q HN 1.005 nan 8.270 nan 0.000 0.425 36 A N 0.942 123.767 122.820 0.007 0.000 1.475 36 A HA 0.186 4.506 4.320 -0.000 0.000 0.233 36 A C -2.823 174.768 177.584 0.011 0.000 1.498 36 A CA -1.011 51.029 52.037 0.005 0.000 1.499 36 A CB -0.006 18.987 19.000 -0.012 0.000 0.718 36 A HN 0.121 nan 8.150 nan 0.000 0.704 37 P HA 0.424 nan 4.420 nan 0.000 0.266 37 P C 0.916 178.238 177.300 0.037 0.000 1.215 37 P CA 2.028 65.146 63.100 0.030 0.000 0.763 37 P CB 0.810 32.532 31.700 0.037 0.000 0.806 38 G N 4.339 113.159 108.800 0.033 0.000 2.877 38 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.279 38 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.279 38 G C 0.261 175.145 174.900 -0.027 0.000 1.431 38 G CA 0.084 45.205 45.100 0.035 0.000 0.883 38 G HN 0.721 nan 8.290 nan 0.000 0.547 39 Q N -0.525 119.198 119.800 -0.129 0.000 2.242 39 Q HA 0.330 4.670 4.340 -0.000 0.000 0.246 39 Q C 0.477 176.061 176.000 -0.693 0.000 0.883 39 Q CA 0.379 55.971 55.803 -0.351 0.000 0.984 39 Q CB 0.172 28.679 28.738 -0.386 0.000 1.096 39 Q HN 0.786 nan 8.270 nan 0.000 0.452 40 H N -1.516 117.559 119.070 0.008 0.000 3.780 40 H HA 0.128 4.684 4.556 -0.000 0.000 0.266 40 H C 1.149 176.481 175.328 0.008 0.000 1.144 40 H CA 0.475 56.528 56.048 0.007 0.000 1.176 40 H CB 0.829 30.595 29.762 0.007 0.000 1.690 40 H HN 0.418 nan 8.280 nan 0.000 0.835 41 G N 0.494 109.339 108.800 0.074 0.000 2.683 41 G HA2 0.077 4.037 3.960 -0.000 0.000 0.213 41 G HA3 0.077 4.037 3.960 -0.000 0.000 0.213 41 G C 1.648 176.567 174.900 0.032 0.000 1.142 41 G CA 0.726 45.858 45.100 0.052 0.000 0.793 41 G HN 0.316 nan 8.290 nan 0.000 0.534 42 A N 0.932 123.765 122.820 0.021 0.000 1.898 42 A HA 0.139 4.459 4.320 -0.000 0.000 0.216 42 A C 1.676 179.273 177.584 0.022 0.000 1.181 42 A CA 0.971 53.017 52.037 0.014 0.000 0.620 42 A CB -0.146 18.855 19.000 0.001 0.000 0.819 42 A HN 0.475 nan 8.150 nan 0.000 0.442 43 R N -0.642 119.879 120.500 0.036 0.000 2.428 43 R HA 0.662 5.002 4.340 -0.000 0.000 0.294 43 R C -0.629 175.691 176.300 0.034 0.000 1.000 43 R CA -0.693 55.428 56.100 0.034 0.000 0.960 43 R CB 0.696 31.023 30.300 0.044 0.000 1.076 43 R HN -0.010 nan 8.270 nan 0.000 0.475 44 K N 2.729 123.143 120.400 0.023 0.000 2.235 44 K HA 0.462 4.782 4.320 -0.000 0.000 0.266 44 K C -2.243 174.366 176.600 0.015 0.000 0.980 44 K CA -1.927 54.371 56.287 0.018 0.000 0.849 44 K CB 1.058 33.565 32.500 0.012 0.000 1.098 44 K HN 0.690 nan 8.250 nan 0.000 0.445 45 P HA 0.378 nan 4.420 nan 0.000 0.284 45 P C -0.091 177.212 177.300 0.005 0.000 1.258 45 P CA -0.648 62.458 63.100 0.008 0.000 0.824 45 P CB 1.456 33.160 31.700 0.007 0.000 1.038 46 R N 0.344 120.846 120.500 0.003 0.000 2.073 46 R HA 0.071 4.411 4.340 -0.000 0.000 0.234 46 R C 0.231 176.531 176.300 -0.001 0.000 1.134 46 R CA 0.637 56.737 56.100 0.000 0.000 0.952 46 R CB -0.447 29.852 30.300 -0.001 0.000 0.850 46 R HN 0.478 nan 8.270 nan 0.000 0.433 47 L N 0.161 121.386 121.223 0.003 0.000 0.685 47 L HA -0.159 4.181 4.340 -0.000 0.000 0.366 47 L C -0.495 176.379 176.870 0.007 0.000 1.004 47 L CA -0.455 54.389 54.840 0.007 0.000 1.217 47 L CB -0.548 41.511 42.059 0.001 0.000 0.449 47 L HN 0.179 nan 8.230 nan 0.000 0.269 48 S N 1.151 116.866 115.700 0.026 0.000 2.593 48 S HA 0.057 4.527 4.470 -0.000 0.000 0.269 48 S C 0.858 175.455 174.600 -0.005 0.000 1.334 48 S CA -0.095 58.128 58.200 0.039 0.000 1.015 48 S CB 1.430 64.703 63.200 0.121 0.000 0.912 48 S HN 0.839 nan 8.310 nan 0.000 0.541 49 D N 0.651 121.003 120.400 -0.080 0.000 2.248 49 D HA -0.241 4.399 4.640 -0.000 0.000 0.189 49 D C 1.479 177.611 176.300 -0.280 0.000 1.011 49 D CA 2.057 55.922 54.000 -0.226 0.000 0.868 49 D CB -0.322 40.246 40.800 -0.387 0.000 0.931 49 D HN 0.727 nan 8.370 nan 0.000 0.449 50 Y N 0.341 120.614 120.300 -0.045 0.000 2.207 50 Y HA -0.085 4.465 4.550 0.000 0.000 0.287 50 Y C 2.625 178.492 175.900 -0.056 0.000 1.156 50 Y CA 1.187 59.253 58.100 -0.057 0.000 1.182 50 Y CB -0.856 37.573 38.460 -0.053 0.000 0.979 50 Y HN 0.080 nan 8.280 nan 0.000 0.521 51 G N 0.428 109.290 108.800 0.103 0.000 2.672 51 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.218 51 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.218 51 G C 1.749 176.649 174.900 -0.000 0.000 1.238 51 G CA 2.309 47.433 45.100 0.039 0.000 0.791 51 G HN 0.266 nan 8.290 nan 0.000 0.606 52 V N 0.814 120.711 119.914 -0.028 0.000 2.219 52 V HA -0.347 3.773 4.120 -0.000 0.000 0.248 52 V C 2.829 178.894 176.094 -0.048 0.000 1.053 52 V CA 2.615 64.890 62.300 -0.041 0.000 1.009 52 V CB -1.153 30.634 31.823 -0.059 0.000 0.636 52 V HN 0.500 nan 8.190 nan 0.000 0.445 53 Q N -0.660 119.094 119.800 -0.077 0.000 2.268 53 Q HA -0.228 4.112 4.340 -0.000 0.000 0.210 53 Q C 2.188 178.133 176.000 -0.092 0.000 0.988 53 Q CA 1.753 57.497 55.803 -0.097 0.000 0.883 53 Q CB -0.267 28.391 28.738 -0.133 0.000 0.911 53 Q HN 0.607 nan 8.270 nan 0.000 0.430 54 L N -0.027 121.164 121.223 -0.053 0.000 2.200 54 L HA -0.019 4.321 4.340 -0.000 0.000 0.200 54 L C 2.069 178.918 176.870 -0.035 0.000 1.072 54 L CA 1.218 56.029 54.840 -0.049 0.000 0.787 54 L CB -0.347 41.701 42.059 -0.019 0.000 0.957 54 L HN 0.136 nan 8.230 nan 0.000 0.459 55 R N 0.667 121.155 120.500 -0.020 0.000 2.082 55 R HA -0.143 4.197 4.340 -0.000 0.000 0.234 55 R C 2.022 178.319 176.300 -0.004 0.000 1.136 55 R CA 1.323 57.417 56.100 -0.009 0.000 0.935 55 R CB -0.748 29.549 30.300 -0.005 0.000 0.842 55 R HN 0.448 nan 8.270 nan 0.000 0.430 56 E N 0.841 121.035 120.200 -0.009 0.000 2.118 56 E HA -0.204 4.146 4.350 -0.000 0.000 0.195 56 E C 1.868 178.479 176.600 0.020 0.000 0.992 56 E CA 0.874 57.277 56.400 0.005 0.000 0.804 56 E CB -0.211 29.488 29.700 -0.002 0.000 0.741 56 E HN 0.337 nan 8.360 nan 0.000 0.458 57 K N 0.752 121.144 120.400 -0.013 0.000 2.152 57 K HA -0.232 4.088 4.320 -0.000 0.000 0.206 57 K C 2.101 178.750 176.600 0.080 0.000 1.048 57 K CA 1.485 57.766 56.287 -0.009 0.000 0.933 57 K CB 0.106 32.527 32.500 -0.132 0.000 0.721 57 K HN -0.090 nan 8.250 nan 0.000 0.447 58 Q N 0.992 120.822 119.800 0.050 0.000 2.250 58 Q HA -0.003 4.337 4.340 -0.000 0.000 0.200 58 Q C 1.671 177.704 176.000 0.056 0.000 0.941 58 Q CA 1.131 56.968 55.803 0.056 0.000 0.872 58 Q CB 0.100 28.842 28.738 0.007 0.000 0.965 58 Q HN 0.217 nan 8.270 nan 0.000 0.480 59 K N -0.447 119.982 120.400 0.048 0.000 1.988 59 K HA -0.191 4.129 4.320 -0.000 0.000 0.221 59 K C 1.769 178.414 176.600 0.076 0.000 1.053 59 K CA 2.176 58.490 56.287 0.046 0.000 0.959 59 K CB -0.431 32.092 32.500 0.039 0.000 0.728 59 K HN 0.156 nan 8.250 nan 0.000 0.447 60 V N 1.170 121.174 119.914 0.149 0.000 2.324 60 V HA -0.273 3.847 4.120 -0.000 0.000 0.250 60 V C 2.519 178.797 176.094 0.308 0.000 1.060 60 V CA 2.274 64.725 62.300 0.252 0.000 1.042 60 V CB -0.653 31.372 31.823 0.338 0.000 0.650 60 V HN 0.417 nan 8.190 nan 0.000 0.450 61 R N 0.553 121.248 120.500 0.325 0.000 2.193 61 R HA -0.150 4.190 4.340 -0.000 0.000 0.229 61 R C 2.296 178.681 176.300 0.142 0.000 1.110 61 R CA 1.504 57.812 56.100 0.346 0.000 0.988 61 R CB -0.042 30.481 30.300 0.372 0.000 0.871 61 R HN 0.708 nan 8.270 nan 0.000 0.458 62 R N -0.904 119.615 120.500 0.032 0.000 2.404 62 R HA 0.085 4.425 4.340 -0.000 0.000 0.237 62 R C 0.960 177.187 176.300 -0.121 0.000 0.907 62 R CA 0.030 56.099 56.100 -0.053 0.000 1.063 62 R CB 0.039 30.289 30.300 -0.082 0.000 1.134 62 R HN 0.147 nan 8.270 nan 0.000 0.529 63 I N 0.497 120.919 120.570 -0.246 0.000 3.884 63 I HA 0.248 4.418 4.170 -0.000 0.000 0.330 63 I C -0.356 175.197 176.117 -0.939 0.000 1.451 63 I CA -0.772 60.258 61.300 -0.451 0.000 1.165 63 I CB -0.090 37.673 38.000 -0.396 0.000 1.097 63 I HN 0.121 nan 8.210 nan 0.000 0.404 64 Y N -0.438 119.857 120.300 -0.008 0.000 2.476 64 Y HA 0.465 5.015 4.550 -0.000 0.000 0.274 64 Y C 1.864 177.748 175.900 -0.026 0.000 1.120 64 Y CA 0.197 58.280 58.100 -0.028 0.000 1.214 64 Y CB 0.389 38.798 38.460 -0.085 0.000 1.285 64 Y HN 0.043 nan 8.280 nan 0.000 0.520 65 G N 0.855 109.689 108.800 0.055 0.000 2.148 65 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.203 65 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.203 65 G C -0.320 174.624 174.900 0.073 0.000 0.993 65 G CA 0.049 45.183 45.100 0.056 0.000 0.661 65 G HN 0.196 nan 8.290 nan 0.000 0.518 66 V N 1.086 121.038 119.914 0.064 0.000 2.686 66 V HA 0.746 4.866 4.120 -0.000 0.000 0.295 66 V C 0.969 177.108 176.094 0.074 0.000 1.057 66 V CA -0.556 61.757 62.300 0.022 0.000 1.012 66 V CB 1.248 32.977 31.823 -0.156 0.000 1.006 66 V HN 0.332 nan 8.190 nan 0.000 0.477 67 L N 3.786 125.071 121.223 0.103 0.000 2.416 67 L HA 0.464 4.804 4.340 -0.000 0.000 0.263 67 L C 1.430 178.447 176.870 0.245 0.000 1.065 67 L CA -0.315 54.614 54.840 0.148 0.000 0.798 67 L CB 0.736 42.859 42.059 0.106 0.000 1.267 67 L HN 0.787 nan 8.230 nan 0.000 0.467 68 E N 0.764 121.109 120.200 0.241 0.000 2.007 68 E HA -0.285 4.065 4.350 -0.000 0.000 0.203 68 E C 2.072 178.806 176.600 0.224 0.000 1.020 68 E CA 2.277 58.836 56.400 0.265 0.000 0.845 68 E CB -0.031 29.772 29.700 0.171 0.000 0.779 68 E HN 0.613 nan 8.360 nan 0.000 0.466 69 R N 0.410 120.986 120.500 0.126 0.000 2.136 69 R HA -0.297 4.043 4.340 -0.000 0.000 0.242 69 R C 2.382 178.697 176.300 0.024 0.000 1.131 69 R CA 2.258 58.396 56.100 0.064 0.000 0.937 69 R CB -0.979 29.345 30.300 0.040 0.000 0.863 69 R HN 0.337 nan 8.270 nan 0.000 0.435 70 Q N -0.325 119.482 119.800 0.012 0.000 2.096 70 Q HA -0.221 4.119 4.340 -0.000 0.000 0.208 70 Q C 2.138 178.091 176.000 -0.079 0.000 0.993 70 Q CA 2.007 57.757 55.803 -0.089 0.000 0.862 70 Q CB -0.347 28.385 28.738 -0.011 0.000 0.915 70 Q HN 0.336 nan 8.270 nan 0.000 0.416 71 F N 1.104 121.046 119.950 -0.012 0.000 2.146 71 F HA -0.108 4.419 4.527 -0.000 0.000 0.298 71 F C 2.331 177.988 175.800 -0.239 0.000 1.096 71 F CA 1.261 59.239 58.000 -0.037 0.000 1.275 71 F CB -0.142 38.797 39.000 -0.102 0.000 1.008 71 F HN -0.045 nan 8.300 nan 0.000 0.480 72 R N -0.142 120.360 120.500 0.003 0.000 2.139 72 R HA -0.204 4.136 4.340 -0.000 0.000 0.243 72 R C 1.706 178.010 176.300 0.007 0.000 1.145 72 R CA 1.562 57.633 56.100 -0.047 0.000 0.976 72 R CB -0.620 29.693 30.300 0.022 0.000 0.866 72 R HN 0.291 nan 8.270 nan 0.000 0.449 73 N N -0.109 118.534 118.700 -0.095 0.000 2.250 73 N HA -0.107 4.633 4.740 -0.000 0.000 0.181 73 N C 1.445 176.872 175.510 -0.139 0.000 1.017 73 N CA 1.115 54.053 53.050 -0.187 0.000 0.866 73 N CB -0.326 37.932 38.487 -0.381 0.000 0.985 73 N HN 0.235 nan 8.380 nan 0.000 0.429 74 Y N -0.022 120.287 120.300 0.015 0.000 2.145 74 Y HA -0.156 4.394 4.550 -0.000 0.000 0.286 74 Y C 2.276 178.203 175.900 0.046 0.000 1.145 74 Y CA 0.700 58.805 58.100 0.008 0.000 1.148 74 Y CB -1.006 37.434 38.460 -0.034 0.000 0.981 74 Y HN 0.086 nan 8.280 nan 0.000 0.507 75 Y N 1.908 122.230 120.300 0.038 0.000 2.181 75 Y HA -0.212 4.338 4.550 -0.000 0.000 0.288 75 Y C 2.206 178.102 175.900 -0.007 0.000 1.146 75 Y CA 1.832 59.916 58.100 -0.027 0.000 1.164 75 Y CB -0.435 37.925 38.460 -0.166 0.000 0.982 75 Y HN 0.231 nan 8.280 nan 0.000 0.515 76 K N -0.442 119.938 120.400 -0.034 0.000 2.555 76 K HA -0.095 4.225 4.320 -0.000 0.000 0.193 76 K C 1.292 177.854 176.600 -0.063 0.000 1.032 76 K CA 1.383 57.618 56.287 -0.086 0.000 1.004 76 K CB 0.136 32.619 32.500 -0.028 0.000 0.804 76 K HN 0.253 nan 8.250 nan 0.000 0.496 77 E N 1.011 121.197 120.200 -0.024 0.000 2.330 77 E HA 0.169 4.519 4.350 -0.000 0.000 0.200 77 E C 1.818 178.406 176.600 -0.020 0.000 0.922 77 E CA 0.764 57.166 56.400 0.002 0.000 0.935 77 E CB 0.127 29.872 29.700 0.075 0.000 0.917 77 E HN 0.282 nan 8.360 nan 0.000 0.491 78 A N 1.269 124.068 122.820 -0.034 0.000 1.851 78 A HA -0.000 4.320 4.320 -0.000 0.000 0.216 78 A C 2.153 179.672 177.584 -0.109 0.000 1.195 78 A CA 1.760 53.758 52.037 -0.064 0.000 0.622 78 A CB -1.088 17.876 19.000 -0.061 0.000 0.831 78 A HN 0.329 nan 8.150 nan 0.000 0.444 79 A N -1.523 121.185 122.820 -0.187 0.000 2.281 79 A HA 0.346 4.666 4.320 -0.000 0.000 0.231 79 A C 1.374 178.889 177.584 -0.115 0.000 1.317 79 A CA 0.845 52.771 52.037 -0.185 0.000 0.959 79 A CB -0.585 18.239 19.000 -0.293 0.000 0.900 79 A HN 0.496 nan 8.150 nan 0.000 0.497 80 R N -1.423 119.028 120.500 -0.081 0.000 2.504 80 R HA 0.273 4.613 4.340 -0.000 0.000 0.396 80 R C -1.000 175.278 176.300 -0.037 0.000 0.896 80 R CA -0.191 55.878 56.100 -0.052 0.000 1.152 80 R CB 0.295 30.569 30.300 -0.043 0.000 1.681 80 R HN 0.327 nan 8.270 nan 0.000 0.537 81 L N 1.447 122.645 121.223 -0.043 0.000 2.346 81 L HA 0.521 4.861 4.340 -0.000 0.000 0.276 81 L C -1.017 175.828 176.870 -0.041 0.000 1.006 81 L CA -0.589 54.229 54.840 -0.036 0.000 0.817 81 L CB 1.648 43.684 42.059 -0.038 0.000 1.272 81 L HN -0.050 nan 8.230 nan 0.000 0.421 82 K N 3.768 124.148 120.400 -0.034 0.000 2.312 82 K HA 0.695 5.015 4.320 -0.000 0.000 0.287 82 K C -0.082 176.496 176.600 -0.037 0.000 1.062 82 K CA -0.054 56.212 56.287 -0.034 0.000 0.934 82 K CB 0.848 33.332 32.500 -0.027 0.000 1.027 82 K HN 0.899 nan 8.250 nan 0.000 0.478 83 G N 1.957 110.732 108.800 -0.041 0.000 2.320 83 G HA2 -0.041 3.919 3.960 -0.000 0.000 0.296 83 G HA3 -0.041 3.919 3.960 -0.000 0.000 0.296 83 G C -1.625 173.248 174.900 -0.046 0.000 1.306 83 G CA -1.115 43.958 45.100 -0.044 0.000 0.836 83 G HN 0.570 nan 8.290 nan 0.000 0.517 84 N N 0.206 118.878 118.700 -0.047 0.000 2.427 84 N HA 0.318 5.058 4.740 -0.000 0.000 0.269 84 N C 1.596 177.074 175.510 -0.053 0.000 1.235 84 N CA 0.732 53.753 53.050 -0.048 0.000 0.934 84 N CB 0.777 39.234 38.487 -0.050 0.000 1.121 84 N HN 0.647 nan 8.380 nan 0.000 0.480 85 T N -0.052 114.472 114.554 -0.051 0.000 3.252 85 T HA 0.135 4.485 4.350 -0.000 0.000 0.250 85 T C 1.507 176.199 174.700 -0.014 0.000 1.123 85 T CA 0.112 62.182 62.100 -0.051 0.000 1.006 85 T CB 0.053 68.868 68.868 -0.088 0.000 0.992 85 T HN 0.442 nan 8.240 nan 0.000 0.547 86 G N 1.549 110.332 108.800 -0.027 0.000 2.473 86 G HA2 -0.056 3.904 3.960 -0.000 0.000 0.212 86 G HA3 -0.056 3.904 3.960 -0.000 0.000 0.212 86 G C 1.382 176.262 174.900 -0.034 0.000 1.211 86 G CA 0.472 45.554 45.100 -0.031 0.000 0.813 86 G HN 0.474 nan 8.290 nan 0.000 0.541 87 E N 1.665 121.829 120.200 -0.059 0.000 2.021 87 E HA -0.176 4.174 4.350 -0.000 0.000 0.200 87 E C 2.409 178.961 176.600 -0.080 0.000 1.015 87 E CA 1.657 58.013 56.400 -0.073 0.000 0.824 87 E CB -0.506 29.145 29.700 -0.082 0.000 0.762 87 E HN 0.285 nan 8.360 nan 0.000 0.454 88 N N 0.283 118.940 118.700 -0.071 0.000 2.133 88 N HA -0.211 4.528 4.740 -0.000 0.000 0.193 88 N C 1.755 177.227 175.510 -0.064 0.000 1.012 88 N CA 1.446 54.453 53.050 -0.072 0.000 0.871 88 N CB -0.606 37.844 38.487 -0.060 0.000 1.011 88 N HN 0.238 nan 8.380 nan 0.000 0.435 89 L N 1.027 122.239 121.223 -0.020 0.000 1.993 89 L HA 0.042 4.382 4.340 -0.000 0.000 0.206 89 L C 1.944 178.789 176.870 -0.041 0.000 1.074 89 L CA 1.333 56.192 54.840 0.031 0.000 0.746 89 L CB -0.857 41.296 42.059 0.158 0.000 0.896 89 L HN 0.092 nan 8.230 nan 0.000 0.435 90 L N -0.245 120.952 121.223 -0.043 0.000 2.450 90 L HA -0.143 4.197 4.340 -0.000 0.000 0.224 90 L C 2.426 179.164 176.870 -0.221 0.000 1.149 90 L CA 0.692 55.461 54.840 -0.118 0.000 0.816 90 L CB -0.846 41.183 42.059 -0.051 0.000 0.932 90 L HN 0.443 nan 8.230 nan 0.000 0.449 91 A N 0.223 122.917 122.820 -0.209 0.000 1.861 91 A HA -0.048 4.272 4.320 -0.000 0.000 0.212 91 A C 2.155 179.577 177.584 -0.269 0.000 1.199 91 A CA 0.740 52.625 52.037 -0.254 0.000 0.613 91 A CB -0.470 18.405 19.000 -0.209 0.000 0.846 91 A HN 0.311 nan 8.150 nan 0.000 0.446 92 L N -0.059 121.007 121.223 -0.262 0.000 2.127 92 L HA -0.171 4.169 4.340 -0.000 0.000 0.211 92 L C 2.274 178.779 176.870 -0.607 0.000 1.089 92 L CA 0.825 55.448 54.840 -0.361 0.000 0.757 92 L CB -0.553 41.306 42.059 -0.333 0.000 0.899 92 L HN 0.367 nan 8.230 nan 0.000 0.434 93 L N -0.764 120.066 121.223 -0.655 0.000 2.291 93 L HA -0.131 4.209 4.340 -0.000 0.000 0.214 93 L C 1.726 178.067 176.870 -0.880 0.000 1.120 93 L CA 0.986 55.268 54.840 -0.930 0.000 0.799 93 L CB -0.338 41.020 42.059 -1.169 0.000 0.925 93 L HN 0.292 nan 8.230 nan 0.000 0.446 94 E N -0.225 119.669 120.200 -0.510 0.000 2.481 94 E HA 0.055 4.405 4.350 -0.000 0.000 0.198 94 E C 1.910 178.526 176.600 0.027 0.000 1.027 94 E CA 0.226 56.558 56.400 -0.113 0.000 0.900 94 E CB 0.414 30.085 29.700 -0.048 0.000 0.993 94 E HN 0.392 nan 8.360 nan 0.000 0.482 95 G N 1.223 109.941 108.800 -0.136 0.000 2.712 95 G HA2 -0.102 3.858 3.960 -0.000 0.000 0.212 95 G HA3 -0.102 3.858 3.960 -0.000 0.000 0.212 95 G C 0.639 175.430 174.900 -0.182 0.000 1.142 95 G CA -0.318 44.711 45.100 -0.119 0.000 0.789 95 G HN 0.035 nan 8.290 nan 0.000 0.535 96 R N 0.226 120.629 120.500 -0.162 0.000 2.522 96 R HA 0.135 4.475 4.340 -0.000 0.000 0.284 96 R C 1.127 177.421 176.300 -0.009 0.000 1.032 96 R CA -0.595 55.456 56.100 -0.081 0.000 1.049 96 R CB 1.036 31.308 30.300 -0.048 0.000 0.956 96 R HN 0.117 nan 8.270 nan 0.000 0.422 97 L N 4.052 125.272 121.223 -0.005 0.000 2.013 97 L HA -0.258 4.082 4.340 -0.000 0.000 0.212 97 L C 1.996 178.917 176.870 0.085 0.000 1.073 97 L CA 2.185 57.042 54.840 0.027 0.000 0.753 97 L CB -0.569 41.550 42.059 0.100 0.000 0.890 97 L HN 0.780 nan 8.230 nan 0.000 0.432 98 D N -1.507 118.953 120.400 0.100 0.000 2.271 98 D HA -0.284 4.356 4.640 -0.000 0.000 0.207 98 D C 1.650 178.046 176.300 0.160 0.000 0.983 98 D CA 1.646 55.718 54.000 0.119 0.000 0.878 98 D CB -0.691 40.167 40.800 0.097 0.000 0.920 98 D HN 0.630 nan 8.370 nan 0.000 0.479 99 N N 0.454 119.264 118.700 0.185 0.000 2.322 99 N HA -0.111 4.629 4.740 -0.000 0.000 0.186 99 N C 2.326 177.986 175.510 0.250 0.000 1.037 99 N CA 1.661 54.880 53.050 0.282 0.000 0.869 99 N CB 0.361 39.059 38.487 0.352 0.000 1.036 99 N HN 0.155 nan 8.380 nan 0.000 0.439 100 V N 0.517 120.551 119.914 0.199 0.000 2.250 100 V HA -0.194 3.926 4.120 -0.000 0.000 0.250 100 V C 2.503 178.578 176.094 -0.031 0.000 1.060 100 V CA 1.702 64.078 62.300 0.127 0.000 1.030 100 V CB -1.300 30.632 31.823 0.182 0.000 0.643 100 V HN 0.030 nan 8.190 nan 0.000 0.445 101 V N 0.190 120.116 119.914 0.019 0.000 2.324 101 V HA -0.309 3.811 4.120 -0.000 0.000 0.250 101 V C 2.494 178.565 176.094 -0.038 0.000 1.060 101 V CA 2.849 65.140 62.300 -0.014 0.000 1.042 101 V CB -1.166 30.763 31.823 0.177 0.000 0.650 101 V HN 0.762 nan 8.190 nan 0.000 0.450 102 Y N 1.646 121.919 120.300 -0.046 0.000 2.224 102 Y HA -0.139 4.411 4.550 -0.000 0.000 0.289 102 Y C 2.246 178.080 175.900 -0.111 0.000 1.146 102 Y CA 1.417 59.495 58.100 -0.038 0.000 1.182 102 Y CB -0.123 38.349 38.460 0.020 0.000 0.983 102 Y HN 0.092 nan 8.280 nan 0.000 0.524 103 R N 0.166 120.455 120.500 -0.353 0.000 2.423 103 R HA 0.128 4.468 4.340 -0.000 0.000 0.248 103 R C 0.402 176.386 176.300 -0.527 0.000 1.019 103 R CA 0.462 56.261 56.100 -0.501 0.000 1.119 103 R CB -0.435 29.637 30.300 -0.381 0.000 1.176 103 R HN 0.526 nan 8.270 nan 0.000 0.526 104 M N -1.856 117.399 119.600 -0.575 0.000 2.241 104 M HA 0.191 4.671 4.480 -0.000 0.000 0.374 104 M C 0.489 176.352 176.300 -0.729 0.000 0.922 104 M CA 0.252 55.122 55.300 -0.717 0.000 1.031 104 M CB 1.655 33.594 32.600 -1.102 0.000 1.864 104 M HN 0.252 nan 8.290 nan 0.000 0.636 105 G N 0.484 109.008 108.800 -0.460 0.000 2.131 105 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.223 105 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.223 105 G C 0.140 175.078 174.900 0.063 0.000 0.990 105 G CA -0.196 44.798 45.100 -0.177 0.000 0.671 105 G HN 0.355 nan 8.290 nan 0.000 0.521 106 F N 1.082 121.041 119.950 0.015 0.000 2.714 106 F HA 0.405 4.932 4.527 -0.000 0.000 0.294 106 F C 1.880 177.727 175.800 0.078 0.000 1.120 106 F CA -0.315 57.709 58.000 0.039 0.000 1.398 106 F CB -0.214 38.809 39.000 0.038 0.000 1.120 106 F HN 0.332 nan 8.300 nan 0.000 0.589 107 G N -0.624 108.348 108.800 0.286 0.000 2.389 107 G HA2 0.495 4.455 3.960 -0.000 0.000 0.317 107 G HA3 0.495 4.455 3.960 -0.000 0.000 0.317 107 G C 0.821 175.892 174.900 0.286 0.000 1.137 107 G CA 0.043 45.308 45.100 0.276 0.000 0.870 107 G HN 0.207 nan 8.290 nan 0.000 0.496 108 A N 1.400 124.326 122.820 0.176 0.000 1.858 108 A HA 0.247 4.567 4.320 -0.000 0.000 0.216 108 A C 1.703 179.388 177.584 0.168 0.000 1.190 108 A CA 2.097 54.210 52.037 0.127 0.000 0.617 108 A CB -0.655 18.371 19.000 0.044 0.000 0.827 108 A HN 1.240 nan 8.150 nan 0.000 0.443 109 T N -4.914 109.651 114.554 0.018 0.000 2.864 109 T HA 0.489 4.838 4.350 -0.000 0.000 0.289 109 T C 0.634 174.919 174.700 -0.692 0.000 1.082 109 T CA -0.109 61.792 62.100 -0.333 0.000 1.009 109 T CB 1.622 70.359 68.868 -0.219 0.000 1.234 109 T HN 0.415 nan 8.240 nan 0.000 0.526 110 R N 1.482 121.229 120.500 -1.255 0.000 2.097 110 R HA -0.006 4.334 4.340 -0.000 0.000 0.236 110 R C 2.353 178.483 176.300 -0.284 0.000 1.135 110 R CA 2.445 58.070 56.100 -0.792 0.000 0.934 110 R CB -1.474 28.468 30.300 -0.596 0.000 0.846 110 R HN 0.730 nan 8.270 nan 0.000 0.431 111 A N 0.831 123.532 122.820 -0.198 0.000 1.865 111 A HA -0.198 4.122 4.320 -0.000 0.000 0.217 111 A C 2.313 179.873 177.584 -0.040 0.000 1.191 111 A CA 1.746 53.738 52.037 -0.075 0.000 0.623 111 A CB -0.886 18.086 19.000 -0.046 0.000 0.826 111 A HN 0.590 nan 8.150 nan 0.000 0.444 112 E N 0.326 120.499 120.200 -0.045 0.000 2.160 112 E HA -0.174 4.176 4.350 -0.000 0.000 0.195 112 E C 2.114 178.736 176.600 0.036 0.000 0.991 112 E CA 1.228 57.629 56.400 0.002 0.000 0.810 112 E CB -0.347 29.355 29.700 0.003 0.000 0.742 112 E HN 0.489 nan 8.360 nan 0.000 0.466 113 A N 0.901 123.744 122.820 0.039 0.000 2.019 113 A HA -0.166 4.154 4.320 -0.000 0.000 0.219 113 A C 2.231 179.866 177.584 0.085 0.000 1.164 113 A CA 1.600 53.694 52.037 0.095 0.000 0.644 113 A CB -0.408 18.677 19.000 0.141 0.000 0.805 113 A HN 0.192 nan 8.150 nan 0.000 0.449 114 R N -1.132 119.401 120.500 0.055 0.000 2.140 114 R HA -0.051 4.289 4.340 -0.000 0.000 0.213 114 R C 2.229 178.556 176.300 0.046 0.000 1.059 114 R CA 1.091 57.224 56.100 0.055 0.000 1.000 114 R CB -0.235 30.091 30.300 0.044 0.000 0.910 114 R HN 0.454 nan 8.270 nan 0.000 0.455 115 Q N 0.983 120.810 119.800 0.045 0.000 2.173 115 Q HA -0.193 4.147 4.340 -0.000 0.000 0.208 115 Q C 1.671 177.726 176.000 0.092 0.000 0.989 115 Q CA 1.981 57.818 55.803 0.057 0.000 0.872 115 Q CB -0.296 28.481 28.738 0.064 0.000 0.909 115 Q HN 0.490 nan 8.270 nan 0.000 0.420 116 L N -1.303 119.978 121.223 0.097 0.000 2.005 116 L HA -0.131 4.209 4.340 -0.000 0.000 0.207 116 L C 2.258 179.188 176.870 0.099 0.000 1.072 116 L CA 1.061 55.970 54.840 0.115 0.000 0.744 116 L CB -0.842 41.284 42.059 0.111 0.000 0.895 116 L HN 0.055 nan 8.230 nan 0.000 0.433 117 V N -0.046 119.915 119.914 0.078 0.000 2.636 117 V HA -0.295 3.825 4.120 -0.000 0.000 0.258 117 V C 2.522 178.624 176.094 0.014 0.000 1.092 117 V CA 1.829 64.164 62.300 0.058 0.000 1.110 117 V CB -0.804 31.059 31.823 0.066 0.000 0.685 117 V HN 0.410 nan 8.190 nan 0.000 0.481 118 S N -1.624 114.061 115.700 -0.025 0.000 2.361 118 S HA -0.116 4.354 4.470 -0.000 0.000 0.214 118 S C 0.991 175.457 174.600 -0.225 0.000 1.034 118 S CA 0.826 58.942 58.200 -0.141 0.000 1.025 118 S CB -0.361 62.713 63.200 -0.210 0.000 0.996 118 S HN 0.685 nan 8.310 nan 0.000 0.422 119 H N 1.006 120.087 119.070 0.018 0.000 2.815 119 H HA 0.102 4.658 4.556 -0.000 0.000 0.389 119 H C 0.986 176.322 175.328 0.014 0.000 1.585 119 H CA 0.580 56.636 56.048 0.013 0.000 1.472 119 H CB 0.348 30.117 29.762 0.011 0.000 1.519 119 H HN 0.176 nan 8.280 nan 0.000 0.603 120 K N 0.508 121.007 120.400 0.164 0.000 2.410 120 K HA 0.154 4.474 4.320 -0.000 0.000 0.200 120 K C 1.615 178.254 176.600 0.065 0.000 1.023 120 K CA 0.343 56.678 56.287 0.079 0.000 1.149 120 K CB 0.591 33.129 32.500 0.064 0.000 0.859 120 K HN 0.547 nan 8.250 nan 0.000 0.514 121 A N 1.526 124.398 122.820 0.086 0.000 1.892 121 A HA -0.137 4.183 4.320 -0.000 0.000 0.218 121 A C 1.077 178.687 177.584 0.044 0.000 1.188 121 A CA 1.133 53.205 52.037 0.057 0.000 0.631 121 A CB -0.231 18.814 19.000 0.076 0.000 0.822 121 A HN 0.113 nan 8.150 nan 0.000 0.447 122 I N -0.696 119.912 120.570 0.063 0.000 2.664 122 I HA 0.574 4.744 4.170 -0.000 0.000 0.308 122 I C 0.242 176.393 176.117 0.057 0.000 0.984 122 I CA -0.326 61.017 61.300 0.072 0.000 1.213 122 I CB 0.855 38.918 38.000 0.105 0.000 1.379 122 I HN 0.631 nan 8.210 nan 0.000 0.501 123 M N 3.637 123.275 119.600 0.063 0.000 2.790 123 M HA 0.691 5.171 4.480 -0.000 0.000 0.272 123 M C -1.536 174.809 176.300 0.074 0.000 1.168 123 M CA -0.974 54.355 55.300 0.048 0.000 0.829 123 M CB 2.401 35.016 32.600 0.025 0.000 1.675 123 M HN 0.207 nan 8.290 nan 0.000 0.505 124 V N -0.592 119.362 119.914 0.066 0.000 2.638 124 V HA 0.737 4.857 4.120 -0.000 0.000 0.306 124 V C -0.339 175.790 176.094 0.059 0.000 1.052 124 V CA -0.270 62.086 62.300 0.092 0.000 0.885 124 V CB 0.989 32.905 31.823 0.155 0.000 0.999 124 V HN 1.219 nan 8.190 nan 0.000 0.424 125 N N 3.064 121.799 118.700 0.058 0.000 1.279 125 N HA -0.220 4.520 4.740 -0.000 0.000 0.104 125 N C 1.159 176.684 175.510 0.025 0.000 0.824 125 N CA 1.577 54.651 53.050 0.040 0.000 0.843 125 N CB -1.392 37.117 38.487 0.036 0.000 0.916 125 N HN 1.215 nan 8.380 nan 0.000 0.671 126 G N -0.388 108.421 108.800 0.016 0.000 2.650 126 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.214 126 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.214 126 G C 0.394 175.295 174.900 0.003 0.000 1.136 126 G CA 0.387 45.492 45.100 0.008 0.000 0.789 126 G HN 0.477 nan 8.290 nan 0.000 0.536 127 R N 0.761 121.261 120.500 -0.000 0.000 2.389 127 R HA 0.353 4.693 4.340 -0.000 0.000 0.295 127 R C 0.111 176.403 176.300 -0.014 0.000 1.075 127 R CA -0.405 55.686 56.100 -0.015 0.000 1.005 127 R CB 0.954 31.235 30.300 -0.032 0.000 0.987 127 R HN 0.046 nan 8.270 nan 0.000 0.452 128 V N 2.412 122.315 119.914 -0.018 0.000 2.607 128 V HA 0.552 4.672 4.120 -0.000 0.000 0.289 128 V C -0.420 175.657 176.094 -0.029 0.000 1.053 128 V CA -0.505 61.789 62.300 -0.011 0.000 0.996 128 V CB 1.707 33.527 31.823 -0.004 0.000 0.995 128 V HN 0.440 nan 8.190 nan 0.000 0.476 129 V N 4.972 124.878 119.914 -0.012 0.000 2.525 129 V HA 0.523 4.643 4.120 -0.000 0.000 0.299 129 V C 0.084 176.182 176.094 0.007 0.000 1.034 129 V CA -0.466 61.818 62.300 -0.026 0.000 0.863 129 V CB 1.613 33.417 31.823 -0.032 0.000 0.999 129 V HN 0.962 nan 8.190 nan 0.000 0.423 130 N N 2.829 121.525 118.700 -0.006 0.000 2.171 130 N HA 0.304 5.043 4.740 -0.000 0.000 0.212 130 N C -0.294 175.222 175.510 0.010 0.000 1.184 130 N CA 0.154 53.205 53.050 0.001 0.000 0.888 130 N CB 1.510 39.987 38.487 -0.016 0.000 1.038 130 N HN 0.496 nan 8.380 nan 0.000 0.517 131 I N 0.351 120.932 120.570 0.020 0.000 2.377 131 I HA 0.290 4.460 4.170 -0.000 0.000 0.293 131 I C 0.997 177.168 176.117 0.090 0.000 0.987 131 I CA -0.322 61.001 61.300 0.039 0.000 1.185 131 I CB 2.011 40.027 38.000 0.027 0.000 1.341 131 I HN -0.111 nan 8.210 nan 0.000 0.455 132 A N 3.007 125.883 122.820 0.094 0.000 2.220 132 A HA 0.120 4.439 4.320 -0.000 0.000 0.211 132 A C 1.699 179.358 177.584 0.125 0.000 1.176 132 A CA 0.374 52.475 52.037 0.107 0.000 0.834 132 A CB -0.054 18.998 19.000 0.087 0.000 0.868 132 A HN 0.613 nan 8.150 nan 0.000 0.488 133 S N -0.934 114.854 115.700 0.148 0.000 2.631 133 S HA 0.133 4.603 4.470 -0.000 0.000 0.217 133 S C 0.136 174.866 174.600 0.218 0.000 0.958 133 S CA -0.443 57.878 58.200 0.202 0.000 0.920 133 S CB -0.500 62.797 63.200 0.161 0.000 0.776 133 S HN 0.607 nan 8.310 nan 0.000 0.517 134 Y N 3.165 123.489 120.300 0.039 0.000 2.393 134 Y HA 0.177 4.727 4.550 -0.000 0.000 0.338 134 Y C -0.005 175.873 175.900 -0.037 0.000 1.029 134 Y CA -0.859 57.244 58.100 0.006 0.000 1.239 134 Y CB 0.369 38.821 38.460 -0.013 0.000 1.170 134 Y HN 0.045 nan 8.280 nan 0.000 0.515 135 Q N 7.151 126.791 119.800 -0.267 0.000 2.361 135 Q HA 0.191 4.531 4.340 -0.000 0.000 0.250 135 Q C -0.148 175.308 176.000 -0.907 0.000 1.023 135 Q CA -0.396 55.155 55.803 -0.420 0.000 0.915 135 Q CB 0.955 29.602 28.738 -0.151 0.000 1.238 135 Q HN 0.702 nan 8.270 nan 0.000 0.451 136 V N 0.767 119.975 119.914 -1.176 0.000 2.999 136 V HA 0.226 4.346 4.120 -0.000 0.000 0.307 136 V C 0.645 176.334 176.094 -0.674 0.000 1.084 136 V CA -0.653 60.951 62.300 -1.160 0.000 1.155 136 V CB 0.440 31.625 31.823 -1.063 0.000 0.975 136 V HN 0.740 nan 8.190 nan 0.000 0.490 137 S N 2.315 117.842 115.700 -0.288 0.000 2.578 137 S HA 0.558 5.028 4.470 -0.000 0.000 0.283 137 S C -2.708 172.028 174.600 0.227 0.000 1.195 137 S CA -1.724 56.483 58.200 0.012 0.000 1.050 137 S CB 0.960 64.205 63.200 0.074 0.000 1.012 137 S HN 0.753 nan 8.310 nan 0.000 0.511 138 P HA 0.063 nan 4.420 nan 0.000 0.255 138 P C -0.723 176.692 177.300 0.192 0.000 1.161 138 P CA 0.820 64.079 63.100 0.265 0.000 0.768 138 P CB -0.770 31.010 31.700 0.132 0.000 0.746 139 N N 0.229 119.053 118.700 0.207 0.000 2.623 139 N HA -0.149 4.591 4.740 -0.000 0.000 0.271 139 N C -0.560 175.047 175.510 0.161 0.000 1.206 139 N CA 0.351 53.490 53.050 0.150 0.000 0.666 139 N CB -1.044 37.498 38.487 0.093 0.000 0.887 139 N HN 0.487 nan 8.380 nan 0.000 0.554 140 D N -0.392 120.128 120.400 0.200 0.000 2.588 140 D HA 0.708 5.348 4.640 -0.000 0.000 0.268 140 D C -0.517 175.861 176.300 0.130 0.000 1.176 140 D CA -0.499 53.593 54.000 0.154 0.000 1.080 140 D CB 1.258 42.143 40.800 0.141 0.000 1.186 140 D HN 0.016 nan 8.370 nan 0.000 0.619 141 V N 1.697 121.681 119.914 0.117 0.000 2.546 141 V HA 0.214 4.334 4.120 -0.000 0.000 0.260 141 V C -0.668 175.494 176.094 0.112 0.000 0.933 141 V CA -0.694 61.667 62.300 0.101 0.000 0.994 141 V CB 1.162 33.032 31.823 0.079 0.000 1.160 141 V HN 0.356 nan 8.190 nan 0.000 0.523 142 V N 2.787 122.788 119.914 0.144 0.000 2.288 142 V HA 0.645 4.765 4.120 -0.000 0.000 0.266 142 V C 0.131 176.351 176.094 0.210 0.000 1.048 142 V CA 0.493 62.893 62.300 0.168 0.000 0.842 142 V CB 1.271 33.194 31.823 0.166 0.000 1.064 142 V HN 0.686 nan 8.190 nan 0.000 0.472 143 S N 7.010 122.778 115.700 0.112 0.000 2.664 143 S HA 0.691 5.161 4.470 -0.000 0.000 0.304 143 S C -0.381 174.200 174.600 -0.032 0.000 1.099 143 S CA -0.677 57.535 58.200 0.020 0.000 1.003 143 S CB 1.683 64.880 63.200 -0.004 0.000 1.092 143 S HN 0.597 nan 8.310 nan 0.000 0.525 144 I N 1.624 122.082 120.570 -0.185 0.000 2.713 144 I HA 0.327 4.497 4.170 -0.000 0.000 0.300 144 I C 0.952 177.014 176.117 -0.093 0.000 1.009 144 I CA -0.443 60.757 61.300 -0.166 0.000 1.305 144 I CB 0.487 38.320 38.000 -0.279 0.000 1.430 144 I HN 0.630 nan 8.210 nan 0.000 0.546 145 R N 2.154 122.621 120.500 -0.055 0.000 2.594 145 R HA -0.014 4.326 4.340 -0.000 0.000 0.272 145 R C 1.078 177.349 176.300 -0.047 0.000 1.074 145 R CA -0.136 55.943 56.100 -0.036 0.000 1.105 145 R CB 0.715 31.005 30.300 -0.016 0.000 1.008 145 R HN 0.630 nan 8.270 nan 0.000 0.472 146 E N 2.998 123.176 120.200 -0.037 0.000 2.041 146 E HA -0.293 4.057 4.350 -0.000 0.000 0.227 146 E C 0.239 176.820 176.600 -0.031 0.000 1.039 146 E CA 2.579 58.959 56.400 -0.033 0.000 0.904 146 E CB -0.074 29.612 29.700 -0.023 0.000 0.808 146 E HN 0.649 nan 8.360 nan 0.000 0.510 147 K N -0.387 119.998 120.400 -0.024 0.000 3.319 147 K HA 0.170 4.490 4.320 -0.000 0.000 0.296 147 K C 0.266 176.851 176.600 -0.025 0.000 0.916 147 K CA 0.700 56.973 56.287 -0.023 0.000 1.103 147 K CB 0.153 32.642 32.500 -0.018 0.000 1.142 147 K HN 0.193 nan 8.250 nan 0.000 0.416 148 A N 0.787 123.588 122.820 -0.031 0.000 2.606 148 A HA 0.129 4.449 4.320 -0.000 0.000 0.230 148 A C 1.159 178.720 177.584 -0.040 0.000 1.279 148 A CA -0.475 51.544 52.037 -0.031 0.000 1.010 148 A CB 0.378 19.365 19.000 -0.022 0.000 1.271 148 A HN 0.298 nan 8.150 nan 0.000 0.584 149 K N 0.578 120.949 120.400 -0.048 0.000 2.426 149 K HA 0.099 4.419 4.320 -0.000 0.000 0.193 149 K C 1.038 177.616 176.600 -0.037 0.000 1.028 149 K CA 0.321 56.577 56.287 -0.052 0.000 1.047 149 K CB 0.176 32.639 32.500 -0.061 0.000 0.821 149 K HN 0.181 nan 8.250 nan 0.000 0.513 150 K N 0.716 121.096 120.400 -0.033 0.000 2.305 150 K HA 0.024 4.344 4.320 -0.000 0.000 0.199 150 K C 0.615 177.199 176.600 -0.027 0.000 1.047 150 K CA 0.548 56.819 56.287 -0.027 0.000 0.976 150 K CB 0.183 32.667 32.500 -0.025 0.000 0.765 150 K HN 0.170 nan 8.250 nan 0.000 0.474 151 Q N 0.583 120.366 119.800 -0.030 0.000 2.421 151 Q HA 0.072 4.412 4.340 -0.000 0.000 0.255 151 Q C 0.953 176.940 176.000 -0.022 0.000 1.013 151 Q CA 0.240 56.025 55.803 -0.030 0.000 0.895 151 Q CB 1.077 29.793 28.738 -0.037 0.000 1.271 151 Q HN -0.040 nan 8.270 nan 0.000 0.460 152 S N 1.111 116.799 115.700 -0.020 0.000 2.478 152 S HA -0.013 4.457 4.470 -0.000 0.000 0.222 152 S C 1.567 176.162 174.600 -0.009 0.000 1.008 152 S CA 0.223 58.414 58.200 -0.014 0.000 0.928 152 S CB 0.148 63.339 63.200 -0.014 0.000 0.781 152 S HN 0.504 nan 8.310 nan 0.000 0.518 153 R N 1.283 121.778 120.500 -0.009 0.000 2.081 153 R HA -0.073 4.267 4.340 -0.000 0.000 0.235 153 R C 1.828 178.135 176.300 0.013 0.000 1.131 153 R CA 1.430 57.531 56.100 0.002 0.000 0.960 153 R CB -0.292 30.007 30.300 -0.001 0.000 0.856 153 R HN 0.260 nan 8.270 nan 0.000 0.436 154 V N 1.027 120.946 119.914 0.007 0.000 2.379 154 V HA -0.170 3.950 4.120 -0.000 0.000 0.245 154 V C 2.118 178.219 176.094 0.011 0.000 1.044 154 V CA 1.694 64.001 62.300 0.012 0.000 1.036 154 V CB -0.427 31.392 31.823 -0.008 0.000 0.664 154 V HN 0.320 nan 8.190 nan 0.000 0.453 155 K N 1.057 121.458 120.400 0.001 0.000 2.020 155 K HA -0.166 4.154 4.320 -0.000 0.000 0.212 155 K C 2.025 178.632 176.600 0.013 0.000 1.050 155 K CA 1.772 58.061 56.287 0.003 0.000 0.929 155 K CB -0.495 32.004 32.500 -0.003 0.000 0.714 155 K HN 0.460 nan 8.250 nan 0.000 0.443 156 A N 0.223 123.050 122.820 0.012 0.000 2.255 156 A HA 0.110 4.430 4.320 -0.000 0.000 0.206 156 A C 1.630 179.229 177.584 0.024 0.000 1.193 156 A CA 1.235 53.279 52.037 0.013 0.000 0.794 156 A CB -0.320 18.684 19.000 0.006 0.000 0.794 156 A HN 0.347 nan 8.150 nan 0.000 0.481 157 A N -1.340 121.505 122.820 0.043 0.000 2.456 157 A HA 0.458 4.778 4.320 -0.000 0.000 0.237 157 A C 1.530 179.173 177.584 0.099 0.000 1.217 157 A CA 0.092 52.171 52.037 0.070 0.000 0.962 157 A CB 0.069 19.119 19.000 0.083 0.000 1.079 157 A HN 0.364 nan 8.150 nan 0.000 0.536 158 L N -0.659 120.612 121.223 0.080 0.000 2.298 158 L HA 0.038 4.378 4.340 -0.000 0.000 0.209 158 L C 2.117 179.019 176.870 0.053 0.000 1.084 158 L CA 0.331 55.222 54.840 0.085 0.000 0.816 158 L CB -0.512 41.591 42.059 0.073 0.000 0.967 158 L HN 0.172 nan 8.230 nan 0.000 0.460 159 E N 1.182 121.404 120.200 0.036 0.000 2.019 159 E HA -0.257 4.093 4.350 -0.000 0.000 0.208 159 E C 2.174 178.783 176.600 0.015 0.000 1.030 159 E CA 1.498 57.910 56.400 0.020 0.000 0.856 159 E CB -0.698 29.007 29.700 0.010 0.000 0.781 159 E HN 0.247 nan 8.360 nan 0.000 0.471 160 L N 0.799 122.029 121.223 0.012 0.000 2.265 160 L HA -0.107 4.233 4.340 -0.000 0.000 0.215 160 L C 2.305 179.188 176.870 0.022 0.000 1.117 160 L CA 1.463 56.298 54.840 -0.008 0.000 0.782 160 L CB -0.873 41.172 42.059 -0.024 0.000 0.914 160 L HN 0.136 nan 8.230 nan 0.000 0.441 161 A N -1.251 121.600 122.820 0.051 0.000 1.969 161 A HA -0.116 4.204 4.320 -0.000 0.000 0.218 161 A C 1.125 178.720 177.584 0.017 0.000 1.169 161 A CA 0.341 52.405 52.037 0.045 0.000 0.635 161 A CB -0.480 18.529 19.000 0.016 0.000 0.810 161 A HN 0.420 nan 8.150 nan 0.000 0.445 162 E N 0.531 120.741 120.200 0.017 0.000 2.502 162 E HA 0.096 4.446 4.350 -0.000 0.000 0.261 162 E C -0.240 176.372 176.600 0.022 0.000 0.974 162 E CA 0.359 56.766 56.400 0.011 0.000 0.936 162 E CB 0.123 29.830 29.700 0.013 0.000 0.926 162 E HN 0.368 nan 8.360 nan 0.000 0.459 163 Q N -0.158 119.650 119.800 0.014 0.000 2.480 163 Q HA -0.157 4.183 4.340 -0.000 0.000 0.277 163 Q C -0.771 175.250 176.000 0.034 0.000 1.005 163 Q CA 0.918 56.735 55.803 0.024 0.000 1.005 163 Q CB -1.768 26.989 28.738 0.033 0.000 1.263 163 Q HN 0.569 nan 8.270 nan 0.000 0.554 164 R N -0.123 120.387 120.500 0.015 0.000 2.856 164 R HA 0.457 4.797 4.340 -0.000 0.000 0.258 164 R C 1.246 177.531 176.300 -0.025 0.000 1.066 164 R CA -0.714 55.393 56.100 0.012 0.000 1.045 164 R CB 0.682 31.000 30.300 0.029 0.000 1.178 164 R HN -0.068 nan 8.270 nan 0.000 0.499 165 E N 1.654 121.838 120.200 -0.027 0.000 2.072 165 E HA -0.127 4.223 4.350 -0.000 0.000 0.191 165 E C -0.550 176.010 176.600 -0.066 0.000 0.985 165 E CA 1.281 57.661 56.400 -0.034 0.000 0.801 165 E CB 0.160 29.850 29.700 -0.017 0.000 0.750 165 E HN 0.366 nan 8.360 nan 0.000 0.452 166 K N 0.876 121.209 120.400 -0.111 0.000 4.326 166 K HA -0.110 4.210 4.320 -0.000 0.000 0.299 166 K C -2.402 174.094 176.600 -0.173 0.000 1.005 166 K CA 0.763 56.936 56.287 -0.191 0.000 0.935 166 K CB -1.986 30.386 32.500 -0.214 0.000 1.551 166 K HN 0.365 nan 8.250 nan 0.000 0.438 167 P HA -0.024 nan 4.420 nan 0.000 0.262 167 P C -0.348 176.905 177.300 -0.078 0.000 1.199 167 P CA 0.390 63.498 63.100 0.014 0.000 0.763 167 P CB 0.275 32.091 31.700 0.194 0.000 0.790 168 T N 3.931 118.480 114.554 -0.007 0.000 2.729 168 T HA 0.305 4.655 4.350 -0.000 0.000 0.296 168 T C 0.314 175.082 174.700 0.112 0.000 0.928 168 T CA -0.158 61.902 62.100 -0.067 0.000 1.045 168 T CB -0.025 68.809 68.868 -0.057 0.000 0.902 168 T HN 0.642 nan 8.240 nan 0.000 0.500 169 W N 3.315 124.550 121.300 -0.108 0.000 1.479 169 W HA 0.499 5.159 4.660 -0.000 0.000 0.224 169 W C -1.323 175.088 176.519 -0.181 0.000 0.799 169 W CA -0.983 56.264 57.345 -0.162 0.000 1.149 169 W CB -0.293 29.029 29.460 -0.229 0.000 0.935 169 W HN 0.453 nan 8.180 nan 0.000 0.454 170 L N -1.443 119.592 121.223 -0.313 0.000 2.838 170 L HA 0.674 5.014 4.340 -0.000 0.000 0.266 170 L C -0.514 176.213 176.870 -0.237 0.000 1.040 170 L CA -1.898 52.756 54.840 -0.310 0.000 0.906 170 L CB 0.602 42.343 42.059 -0.529 0.000 1.501 170 L HN -0.226 nan 8.230 nan 0.000 0.407 171 E N 0.390 120.499 120.200 -0.151 0.000 2.212 171 E HA 0.755 5.105 4.350 -0.000 0.000 0.270 171 E C -1.272 175.251 176.600 -0.128 0.000 0.956 171 E CA -0.648 55.691 56.400 -0.102 0.000 0.825 171 E CB 2.717 32.400 29.700 -0.030 0.000 1.167 171 E HN 0.494 nan 8.360 nan 0.000 0.400 172 V N 2.388 122.242 119.914 -0.100 0.000 2.540 172 V HA 0.315 4.435 4.120 -0.000 0.000 0.302 172 V C -0.462 175.641 176.094 0.015 0.000 1.035 172 V CA -0.697 61.541 62.300 -0.103 0.000 0.873 172 V CB 2.008 33.752 31.823 -0.133 0.000 0.992 172 V HN 0.579 nan 8.190 nan 0.000 0.428 173 D N 2.971 123.455 120.400 0.139 0.000 2.547 173 D HA 0.844 5.484 4.640 -0.000 0.000 0.231 173 D C -0.058 176.347 176.300 0.174 0.000 1.099 173 D CA -0.022 54.070 54.000 0.154 0.000 0.901 173 D CB 2.537 43.442 40.800 0.175 0.000 1.478 173 D HN 0.619 nan 8.370 nan 0.000 0.471 174 A N 0.672 123.542 122.820 0.082 0.000 2.554 174 A HA 0.475 4.795 4.320 -0.000 0.000 0.266 174 A C 0.950 178.543 177.584 0.014 0.000 0.938 174 A CA 0.498 52.563 52.037 0.046 0.000 1.045 174 A CB 0.106 19.132 19.000 0.043 0.000 1.198 174 A HN 0.494 nan 8.150 nan 0.000 0.528 175 G N 0.273 109.080 108.800 0.010 0.000 2.490 175 G HA2 0.158 4.118 3.960 -0.000 0.000 0.211 175 G HA3 0.158 4.118 3.960 -0.000 0.000 0.211 175 G C 1.072 175.960 174.900 -0.020 0.000 1.159 175 G CA 0.602 45.700 45.100 -0.002 0.000 0.819 175 G HN 0.313 nan 8.290 nan 0.000 0.539 176 K N -1.014 119.369 120.400 -0.028 0.000 2.553 176 K HA 0.245 4.565 4.320 -0.000 0.000 0.205 176 K C 0.105 176.640 176.600 -0.108 0.000 1.168 176 K CA -0.403 55.853 56.287 -0.052 0.000 1.043 176 K CB 0.966 33.452 32.500 -0.023 0.000 0.967 176 K HN 0.075 nan 8.250 nan 0.000 0.585 177 M N 1.552 121.068 119.600 -0.140 0.000 2.302 177 M HA -0.211 4.269 4.480 -0.000 0.000 0.200 177 M C -0.376 175.713 176.300 -0.351 0.000 0.366 177 M CA 1.194 56.255 55.300 -0.398 0.000 0.440 177 M CB -1.592 30.562 32.600 -0.743 0.000 1.475 177 M HN 0.247 nan 8.290 nan 0.000 0.905 178 E N -0.496 119.719 120.200 0.026 0.000 2.220 178 E HA 0.637 4.987 4.350 -0.000 0.000 0.256 178 E C 0.440 177.156 176.600 0.193 0.000 0.881 178 E CA 0.008 56.470 56.400 0.103 0.000 0.766 178 E CB 1.093 30.820 29.700 0.046 0.000 1.187 178 E HN 0.376 nan 8.360 nan 0.000 0.419 179 G N 1.866 110.819 108.800 0.255 0.000 2.828 179 G HA2 0.685 4.645 3.960 -0.000 0.000 0.244 179 G HA3 0.685 4.645 3.960 -0.000 0.000 0.244 179 G C -0.662 174.315 174.900 0.128 0.000 1.365 179 G CA -0.426 44.775 45.100 0.168 0.000 1.041 179 G HN 0.531 nan 8.290 nan 0.000 0.560 180 T N -3.428 111.188 114.554 0.104 0.000 3.041 180 T HA 0.423 4.773 4.350 -0.000 0.000 0.321 180 T C -1.355 173.441 174.700 0.160 0.000 1.184 180 T CA -0.498 61.677 62.100 0.124 0.000 1.050 180 T CB 1.658 70.573 68.868 0.079 0.000 1.159 180 T HN 0.461 nan 8.240 nan 0.000 0.469 181 F N 3.696 123.670 119.950 0.040 0.000 2.640 181 F HA 0.337 4.864 4.527 -0.000 0.000 0.331 181 F C 1.496 177.364 175.800 0.113 0.000 1.200 181 F CA -1.476 56.575 58.000 0.085 0.000 1.278 181 F CB 0.131 39.180 39.000 0.081 0.000 1.571 181 F HN 0.736 nan 8.300 nan 0.000 0.576 182 K N 1.276 121.658 120.400 -0.030 0.000 2.486 182 K HA 0.110 4.430 4.320 -0.000 0.000 0.194 182 K C 0.068 176.629 176.600 -0.065 0.000 1.033 182 K CA 0.256 56.532 56.287 -0.019 0.000 1.004 182 K CB 0.193 32.691 32.500 -0.003 0.000 0.798 182 K HN 0.533 nan 8.250 nan 0.000 0.495 183 R N -1.298 119.109 120.500 -0.155 0.000 2.741 183 R HA 0.386 4.726 4.340 -0.000 0.000 0.274 183 R C -1.279 174.803 176.300 -0.363 0.000 1.029 183 R CA -1.331 54.667 56.100 -0.169 0.000 0.880 183 R CB 0.439 30.691 30.300 -0.081 0.000 1.264 183 R HN -0.312 nan 8.270 nan 0.000 0.465 184 K N 0.572 120.753 120.400 -0.365 0.000 2.107 184 K HA 0.424 4.744 4.320 -0.000 0.000 0.251 184 K C -2.304 173.868 176.600 -0.713 0.000 1.012 184 K CA -2.181 53.780 56.287 -0.543 0.000 0.920 184 K CB 0.595 32.907 32.500 -0.314 0.000 1.033 184 K HN 0.415 nan 8.250 nan 0.000 0.478 185 P HA 0.154 nan 4.420 nan 0.000 0.272 185 P C -0.349 176.622 177.300 -0.549 0.000 1.223 185 P CA 0.178 62.560 63.100 -1.197 0.000 0.784 185 P CB 0.730 31.673 31.700 -1.262 0.000 0.923 186 E N 0.719 120.691 120.200 -0.380 0.000 2.458 186 E HA 0.224 4.574 4.350 -0.000 0.000 0.278 186 E C 0.654 177.170 176.600 -0.141 0.000 1.004 186 E CA -0.734 55.542 56.400 -0.207 0.000 0.823 186 E CB 1.163 30.774 29.700 -0.148 0.000 1.396 186 E HN 0.094 nan 8.360 nan 0.000 0.463 187 R N 0.686 121.132 120.500 -0.089 0.000 2.120 187 R HA -0.090 4.250 4.340 -0.000 0.000 0.234 187 R C 1.799 178.083 176.300 -0.028 0.000 1.123 187 R CA 2.467 58.537 56.100 -0.051 0.000 0.975 187 R CB -0.473 29.804 30.300 -0.040 0.000 0.866 187 R HN 0.431 nan 8.270 nan 0.000 0.446 188 S N -0.990 114.695 115.700 -0.026 0.000 2.461 188 S HA -0.012 4.458 4.470 -0.000 0.000 0.228 188 S C 1.015 175.625 174.600 0.017 0.000 1.005 188 S CA 0.916 59.115 58.200 -0.002 0.000 0.942 188 S CB 0.008 63.207 63.200 -0.002 0.000 0.776 188 S HN 0.350 nan 8.310 nan 0.000 0.514 189 D N 1.007 121.412 120.400 0.008 0.000 2.339 189 D HA 0.260 4.900 4.640 -0.000 0.000 0.217 189 D C 0.120 176.465 176.300 0.075 0.000 1.050 189 D CA 0.043 54.085 54.000 0.070 0.000 0.856 189 D CB 0.224 41.086 40.800 0.104 0.000 0.922 189 D HN 0.428 nan 8.370 nan 0.000 0.518 190 L N 0.656 121.896 121.223 0.029 0.000 2.417 190 L HA 0.118 4.458 4.340 -0.000 0.000 0.268 190 L C 0.863 177.769 176.870 0.060 0.000 1.158 190 L CA 0.053 54.925 54.840 0.052 0.000 0.819 190 L CB 1.068 43.147 42.059 0.034 0.000 1.112 190 L HN -0.264 nan 8.230 nan 0.000 0.458 191 S N 2.024 117.766 115.700 0.071 0.000 2.499 191 S HA 0.464 4.934 4.470 -0.000 0.000 0.238 191 S C 0.397 175.022 174.600 0.042 0.000 1.205 191 S CA 0.200 58.433 58.200 0.055 0.000 1.203 191 S CB 0.789 64.025 63.200 0.061 0.000 0.954 191 S HN 0.790 nan 8.310 nan 0.000 0.484 192 A N 1.400 124.246 122.820 0.042 0.000 3.243 192 A HA -0.102 4.218 4.320 -0.000 0.000 0.260 192 A C 0.118 177.729 177.584 0.046 0.000 1.365 192 A CA 0.237 52.296 52.037 0.036 0.000 0.771 192 A CB -1.746 17.266 19.000 0.020 0.000 1.025 192 A HN 0.473 nan 8.150 nan 0.000 0.527 193 D N -0.197 120.242 120.400 0.066 0.000 2.538 193 D HA 0.267 4.907 4.640 -0.000 0.000 0.231 193 D C 0.315 176.672 176.300 0.095 0.000 1.229 193 D CA 0.009 54.063 54.000 0.089 0.000 0.828 193 D CB 0.150 41.025 40.800 0.124 0.000 1.035 193 D HN 0.699 nan 8.370 nan 0.000 0.495 194 I N 1.330 121.950 120.570 0.083 0.000 2.278 194 I HA 0.101 4.271 4.170 -0.000 0.000 0.300 194 I C 0.176 176.372 176.117 0.131 0.000 1.174 194 I CA 0.241 61.600 61.300 0.098 0.000 1.347 194 I CB -0.380 37.677 38.000 0.095 0.000 1.473 194 I HN -0.194 nan 8.210 nan 0.000 0.595 195 N N 2.789 121.570 118.700 0.136 0.000 2.301 195 N HA -0.015 4.725 4.740 -0.000 0.000 0.247 195 N C 1.083 176.677 175.510 0.139 0.000 1.347 195 N CA -0.194 52.941 53.050 0.141 0.000 0.844 195 N CB 0.576 39.125 38.487 0.103 0.000 1.332 195 N HN 0.520 nan 8.380 nan 0.000 0.494 196 E N 0.018 120.283 120.200 0.109 0.000 2.265 196 E HA -0.205 4.145 4.350 -0.000 0.000 0.196 196 E C 0.841 177.438 176.600 -0.005 0.000 0.996 196 E CA 1.012 57.428 56.400 0.027 0.000 0.832 196 E CB -0.218 29.441 29.700 -0.067 0.000 0.756 196 E HN 0.531 nan 8.360 nan 0.000 0.491 197 H N 0.493 119.580 119.070 0.027 0.000 2.423 197 H HA -0.016 4.540 4.556 -0.000 0.000 0.297 197 H C 2.031 177.353 175.328 -0.010 0.000 1.075 197 H CA 0.929 56.983 56.048 0.011 0.000 1.342 197 H CB 0.246 30.007 29.762 -0.002 0.000 1.395 197 H HN 0.195 nan 8.280 nan 0.000 0.530 198 L N 0.906 122.196 121.223 0.110 0.000 1.971 198 L HA -0.117 4.223 4.340 -0.000 0.000 0.208 198 L C 2.815 179.654 176.870 -0.051 0.000 1.083 198 L CA 1.189 56.037 54.840 0.014 0.000 0.753 198 L CB -1.287 40.769 42.059 -0.005 0.000 0.893 198 L HN 0.260 nan 8.230 nan 0.000 0.436 199 I N -2.115 118.426 120.570 -0.049 0.000 2.335 199 I HA -0.211 3.959 4.170 -0.000 0.000 0.251 199 I C 2.547 178.601 176.117 -0.105 0.000 1.129 199 I CA 1.091 62.300 61.300 -0.153 0.000 1.402 199 I CB -0.831 37.156 38.000 -0.022 0.000 1.069 199 I HN 0.039 nan 8.210 nan 0.000 0.424 200 V N 1.361 121.292 119.914 0.027 0.000 2.970 200 V HA -0.206 3.914 4.120 -0.000 0.000 0.260 200 V C 2.495 178.608 176.094 0.031 0.000 1.100 200 V CA 2.162 64.524 62.300 0.104 0.000 1.122 200 V CB -0.361 31.551 31.823 0.148 0.000 0.721 200 V HN 0.558 nan 8.190 nan 0.000 0.483 201 E N -0.212 119.964 120.200 -0.040 0.000 2.033 201 E HA -0.123 4.227 4.350 -0.000 0.000 0.189 201 E C 2.050 178.563 176.600 -0.145 0.000 0.979 201 E CA 1.380 57.740 56.400 -0.067 0.000 0.802 201 E CB -0.442 29.210 29.700 -0.080 0.000 0.763 201 E HN 0.393 nan 8.360 nan 0.000 0.449 202 L N 0.299 121.362 121.223 -0.266 0.000 1.961 202 L HA -0.199 4.141 4.340 -0.000 0.000 0.210 202 L C 2.071 178.642 176.870 -0.499 0.000 1.072 202 L CA 2.075 56.669 54.840 -0.409 0.000 0.749 202 L CB -1.263 40.426 42.059 -0.616 0.000 0.889 202 L HN 0.372 nan 8.230 nan 0.000 0.432 203 Y N 0.694 120.759 120.300 -0.392 0.000 2.228 203 Y HA -0.306 4.244 4.550 -0.000 0.000 0.285 203 Y C 2.969 178.627 175.900 -0.403 0.000 1.178 203 Y CA 1.576 59.300 58.100 -0.626 0.000 1.202 203 Y CB -0.363 37.242 38.460 -1.426 0.000 0.974 203 Y HN 0.491 nan 8.280 nan 0.000 0.527 204 S N -0.442 115.220 115.700 -0.064 0.000 2.436 204 S HA -0.059 4.411 4.470 -0.000 0.000 0.228 204 S C 1.014 175.659 174.600 0.075 0.000 1.014 204 S CA -0.001 58.272 58.200 0.122 0.000 0.950 204 S CB -0.118 63.166 63.200 0.140 0.000 0.784 204 S HN 0.291 nan 8.310 nan 0.000 0.504 205 K N 0.000 120.406 120.400 0.010 0.000 2.780 205 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 205 K CA 0.000 56.297 56.287 0.016 0.000 0.838 205 K CB 0.000 32.499 32.500 -0.002 0.000 1.064 205 K HN 0.000 nan 8.250 nan 0.000 0.543