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 3df3_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 0.000 177.635 177.584 0.085 0.000 1.274 1 A CA 0.000 52.074 52.037 0.061 0.000 0.836 1 A CB 0.000 19.033 19.000 0.056 0.000 0.831 2 R N -0.006 120.553 120.500 0.098 0.000 2.583 2 R HA 0.266 4.606 4.340 -0.000 0.000 0.329 2 R C -0.003 176.423 176.300 0.211 0.000 1.166 2 R CA 0.244 56.424 56.100 0.134 0.000 1.264 2 R CB -0.486 29.882 30.300 0.114 0.000 1.324 2 R HN 1.367 nan 8.270 nan 0.000 0.684 3 Y N 1.771 122.090 120.300 0.032 0.000 2.769 3 Y HA -0.465 4.085 4.550 -0.000 0.000 0.487 3 Y C 0.729 176.642 175.900 0.022 0.000 1.131 3 Y CA 2.695 60.810 58.100 0.025 0.000 2.888 3 Y CB -1.132 37.341 38.460 0.022 0.000 0.920 3 Y HN 0.365 nan 8.280 nan 0.000 0.553 4 L N -1.500 119.736 121.223 0.021 0.000 3.936 4 L HA -0.149 4.191 4.340 -0.000 0.000 0.453 4 L C 0.326 177.041 176.870 -0.258 0.000 1.158 4 L CA 1.071 55.872 54.840 -0.066 0.000 0.831 4 L CB -2.379 39.654 42.059 -0.044 0.000 1.746 4 L HN 0.947 nan 8.230 nan 0.000 0.912 5 G N -0.593 107.892 108.800 -0.525 0.000 3.176 5 G HA2 0.747 4.707 3.960 -0.000 0.000 0.272 5 G HA3 0.747 4.707 3.960 -0.000 0.000 0.272 5 G C -2.829 172.062 174.900 -0.016 0.000 1.349 5 G CA -0.810 43.950 45.100 -0.567 0.000 0.953 5 G HN 0.135 nan 8.290 nan 0.000 0.559 6 P HA 0.172 nan 4.420 nan 0.000 0.266 6 P C 0.230 177.715 177.300 0.308 0.000 1.419 6 P CA 0.006 63.211 63.100 0.176 0.000 1.112 6 P CB 0.959 32.719 31.700 0.100 0.000 1.438 7 K N 1.998 122.558 120.400 0.267 0.000 2.173 7 K HA -0.154 4.166 4.320 -0.000 0.000 0.207 7 K C 1.945 178.561 176.600 0.027 0.000 1.046 7 K CA 1.192 57.552 56.287 0.122 0.000 0.929 7 K CB -0.291 32.254 32.500 0.075 0.000 0.720 7 K HN 0.351 nan 8.250 nan 0.000 0.453 8 L N 1.191 122.440 121.223 0.044 0.000 2.017 8 L HA -0.224 4.116 4.340 -0.000 0.000 0.208 8 L C 2.339 179.211 176.870 0.003 0.000 1.073 8 L CA 1.754 56.600 54.840 0.009 0.000 0.745 8 L CB -0.928 41.140 42.059 0.015 0.000 0.894 8 L HN 0.299 nan 8.230 nan 0.000 0.432 9 K N 0.184 120.609 120.400 0.041 0.000 2.107 9 K HA -0.237 4.083 4.320 -0.000 0.000 0.211 9 K C 2.121 178.716 176.600 -0.009 0.000 1.049 9 K CA 1.529 57.840 56.287 0.039 0.000 0.927 9 K CB -0.074 32.491 32.500 0.108 0.000 0.714 9 K HN 0.252 nan 8.250 nan 0.000 0.452 10 L N 0.234 121.420 121.223 -0.061 0.000 1.943 10 L HA -0.210 4.130 4.340 -0.000 0.000 0.215 10 L C 2.572 179.386 176.870 -0.092 0.000 1.074 10 L CA 1.691 56.458 54.840 -0.122 0.000 0.759 10 L CB -0.984 40.935 42.059 -0.232 0.000 0.888 10 L HN 0.208 nan 8.230 nan 0.000 0.433 11 S N -0.475 115.168 115.700 -0.095 0.000 2.389 11 S HA -0.240 4.230 4.470 -0.000 0.000 0.231 11 S C 2.046 176.602 174.600 -0.072 0.000 1.052 11 S CA 1.519 59.662 58.200 -0.096 0.000 1.053 11 S CB -0.319 62.819 63.200 -0.104 0.000 0.886 11 S HN 0.325 nan 8.310 nan 0.000 0.456 12 R N 0.368 120.837 120.500 -0.051 0.000 2.070 12 R HA -0.047 4.293 4.340 -0.000 0.000 0.233 12 R C 2.570 178.851 176.300 -0.032 0.000 1.137 12 R CA 1.438 57.517 56.100 -0.036 0.000 0.945 12 R CB -0.381 29.908 30.300 -0.020 0.000 0.845 12 R HN 0.208 nan 8.270 nan 0.000 0.430 13 R N 1.629 122.110 120.500 -0.031 0.000 2.088 13 R HA -0.162 4.178 4.340 -0.000 0.000 0.232 13 R C 2.037 178.314 176.300 -0.038 0.000 1.136 13 R CA 1.954 58.037 56.100 -0.027 0.000 0.926 13 R CB -0.585 29.699 30.300 -0.027 0.000 0.837 13 R HN 0.134 nan 8.270 nan 0.000 0.429 14 E N -0.686 119.482 120.200 -0.053 0.000 2.033 14 E HA -0.101 4.249 4.350 -0.000 0.000 0.199 14 E C 1.076 177.646 176.600 -0.049 0.000 1.011 14 E CA 1.787 58.153 56.400 -0.056 0.000 0.815 14 E CB -0.603 29.056 29.700 -0.069 0.000 0.755 14 E HN 0.666 nan 8.360 nan 0.000 0.451 15 G N 0.071 108.838 108.800 -0.054 0.000 2.247 15 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.111 15 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.111 15 G C -0.077 174.786 174.900 -0.062 0.000 1.045 15 G CA 0.082 45.153 45.100 -0.049 0.000 0.715 15 G HN 0.256 nan 8.290 nan 0.000 0.485 16 T N -0.341 114.160 114.554 -0.089 0.000 2.827 16 T HA 0.314 4.664 4.350 -0.000 0.000 0.328 16 T C -1.577 173.007 174.700 -0.195 0.000 1.598 16 T CA -0.679 61.345 62.100 -0.126 0.000 1.043 16 T CB 2.095 70.894 68.868 -0.114 0.000 1.447 16 T HN 0.107 nan 8.240 nan 0.000 0.491 17 D N 2.371 122.600 120.400 -0.285 0.000 2.398 17 D HA 0.061 4.701 4.640 -0.000 0.000 0.250 17 D C 0.610 176.509 176.300 -0.667 0.000 1.287 17 D CA -0.330 53.433 54.000 -0.395 0.000 0.992 17 D CB 0.435 40.995 40.800 -0.400 0.000 1.071 17 D HN 0.185 nan 8.370 nan 0.000 0.514 18 L N 4.441 125.435 121.223 -0.383 0.000 2.784 18 L HA -0.056 4.284 4.340 -0.000 0.000 0.247 18 L C 0.887 177.686 176.870 -0.117 0.000 1.162 18 L CA 0.511 55.197 54.840 -0.258 0.000 0.881 18 L CB -1.557 40.428 42.059 -0.124 0.000 1.032 18 L HN 0.421 nan 8.230 nan 0.000 0.446 19 F N -3.616 116.303 119.950 -0.052 0.000 2.945 19 F HA -0.354 4.173 4.527 -0.000 0.000 0.334 19 F C 1.656 177.421 175.800 -0.058 0.000 0.683 19 F CA 0.631 58.607 58.000 -0.039 0.000 1.044 19 F CB -2.066 36.900 39.000 -0.056 0.000 1.478 19 F HN 0.075 nan 8.300 nan 0.000 0.324 20 L N -1.212 120.036 121.223 0.042 0.000 2.263 20 L HA -0.204 4.136 4.340 -0.000 0.000 0.216 20 L C 1.329 178.224 176.870 0.042 0.000 1.111 20 L CA 1.773 56.622 54.840 0.014 0.000 0.773 20 L CB -0.448 41.597 42.059 -0.023 0.000 0.906 20 L HN 0.123 nan 8.230 nan 0.000 0.439 21 K N -0.947 119.484 120.400 0.052 0.000 3.237 21 K HA 0.197 4.516 4.320 -0.000 0.000 0.197 21 K C 1.022 177.675 176.600 0.088 0.000 1.133 21 K CA -0.032 56.290 56.287 0.058 0.000 0.944 21 K CB 0.721 33.240 32.500 0.032 0.000 0.952 21 K HN -0.199 nan 8.250 nan 0.000 0.515 22 S N 0.266 116.055 115.700 0.149 0.000 2.520 22 S HA -0.122 4.348 4.470 -0.000 0.000 0.249 22 S C 1.139 175.814 174.600 0.125 0.000 0.983 22 S CA 0.840 59.160 58.200 0.199 0.000 0.958 22 S CB -0.406 62.969 63.200 0.292 0.000 0.750 22 S HN 0.647 nan 8.310 nan 0.000 0.527 23 G N 1.870 110.723 108.800 0.089 0.000 2.209 23 G HA2 0.184 4.144 3.960 -0.000 0.000 0.271 23 G HA3 0.184 4.144 3.960 -0.000 0.000 0.271 23 G C 1.234 176.163 174.900 0.049 0.000 1.111 23 G CA 0.170 45.305 45.100 0.059 0.000 1.092 23 G HN 0.335 nan 8.290 nan 0.000 0.416 24 V N 2.307 122.247 119.914 0.042 0.000 2.265 24 V HA -0.331 3.789 4.120 -0.000 0.000 0.259 24 V C 1.932 178.042 176.094 0.026 0.000 1.084 24 V CA 2.224 64.544 62.300 0.033 0.000 1.076 24 V CB -1.365 30.470 31.823 0.019 0.000 0.680 24 V HN 0.972 nan 8.190 nan 0.000 0.452 25 R N 1.512 122.025 120.500 0.021 0.000 2.697 25 R HA 0.436 4.776 4.340 -0.000 0.000 0.265 25 R C 1.001 177.310 176.300 0.015 0.000 1.009 25 R CA 0.907 57.016 56.100 0.016 0.000 1.099 25 R CB -0.494 29.815 30.300 0.014 0.000 0.965 25 R HN 1.453 nan 8.270 nan 0.000 0.428 26 A N 2.908 125.734 122.820 0.010 0.000 2.071 26 A HA -0.346 3.974 4.320 -0.000 0.000 0.352 26 A C 0.819 178.406 177.584 0.005 0.000 1.707 26 A CA 1.821 53.862 52.037 0.005 0.000 1.053 26 A CB -2.126 16.876 19.000 0.005 0.000 1.473 26 A HN 1.364 nan 8.150 nan 0.000 0.701 27 I N 0.370 120.945 120.570 0.007 0.000 8.030 27 I HA -0.212 3.958 4.170 -0.000 0.000 0.126 27 I C 0.036 176.141 176.117 -0.020 0.000 1.796 27 I CA 1.527 62.830 61.300 0.003 0.000 2.138 27 I CB -1.427 36.587 38.000 0.022 0.000 3.659 27 I HN 1.730 nan 8.210 nan 0.000 0.199 28 D N 3.657 124.034 120.400 -0.037 0.000 10.807 28 D HA -0.173 4.467 4.640 -0.000 0.000 0.359 28 D C -0.188 176.094 176.300 -0.029 0.000 3.110 28 D CA 0.874 54.845 54.000 -0.049 0.000 2.589 28 D CB -0.282 40.480 40.800 -0.062 0.000 1.188 28 D HN 0.963 nan 8.370 nan 0.000 0.949 29 T N 0.160 114.697 114.554 -0.029 0.000 0.541 29 T HA -0.125 4.225 4.350 -0.000 0.000 0.774 29 T C 0.410 175.101 174.700 -0.014 0.000 0.992 29 T CA 1.655 63.743 62.100 -0.019 0.000 4.077 29 T CB -0.840 68.019 68.868 -0.015 0.000 2.303 29 T HN 1.246 nan 8.240 nan 0.000 0.398 30 K N -1.416 118.978 120.400 -0.010 0.000 3.117 30 K HA -0.168 4.152 4.320 -0.000 0.000 0.269 30 K C 0.535 177.131 176.600 -0.006 0.000 1.098 30 K CA 1.417 57.700 56.287 -0.006 0.000 0.785 30 K CB -2.240 30.258 32.500 -0.004 0.000 1.242 30 K HN 1.405 nan 8.250 nan 0.000 0.491 31 C N -4.260 115.035 119.300 -0.009 0.000 4.210 31 C HA 0.352 4.812 4.460 -0.000 0.000 0.334 31 C C 0.403 175.388 174.990 -0.009 0.000 2.231 31 C CA -0.287 58.726 59.018 -0.008 0.000 1.540 31 C CB -0.277 27.457 27.740 -0.009 0.000 2.780 31 C HN 0.519 nan 8.230 nan 0.000 0.536 32 K N -0.131 120.263 120.400 -0.010 0.000 3.230 32 K HA -0.216 4.104 4.320 -0.000 0.000 0.285 32 K C 0.011 176.603 176.600 -0.013 0.000 1.196 32 K CA 0.868 57.149 56.287 -0.010 0.000 0.838 32 K CB -1.565 30.930 32.500 -0.008 0.000 1.262 32 K HN 0.813 nan 8.250 nan 0.000 0.492 33 I N 1.637 122.196 120.570 -0.018 0.000 3.045 33 I HA -0.040 4.130 4.170 -0.000 0.000 0.288 33 I C 0.923 177.026 176.117 -0.024 0.000 1.238 33 I CA 0.681 61.966 61.300 -0.025 0.000 1.396 33 I CB 0.282 38.261 38.000 -0.037 0.000 1.355 33 I HN 0.359 nan 8.210 nan 0.000 0.601 34 E N 2.902 123.086 120.200 -0.027 0.000 2.360 34 E HA -0.273 4.077 4.350 -0.000 0.000 0.238 34 E C 0.054 176.645 176.600 -0.014 0.000 1.186 34 E CA 1.488 57.874 56.400 -0.023 0.000 0.719 34 E CB -0.966 28.718 29.700 -0.027 0.000 1.236 34 E HN 0.821 nan 8.360 nan 0.000 0.386 35 Q N -2.435 117.359 119.800 -0.010 0.000 2.398 35 Q HA 0.464 4.804 4.340 -0.000 0.000 0.238 35 Q C -0.329 175.672 176.000 0.002 0.000 0.761 35 Q CA 0.486 56.287 55.803 -0.004 0.000 0.960 35 Q CB 1.208 29.943 28.738 -0.005 0.000 1.288 35 Q HN 0.234 nan 8.270 nan 0.000 0.503 36 A N 1.193 124.013 122.820 0.001 0.000 2.562 36 A HA 0.409 4.729 4.320 -0.000 0.000 0.297 36 A C -2.576 175.011 177.584 0.005 0.000 1.100 36 A CA -0.757 51.284 52.037 0.008 0.000 0.914 36 A CB 0.674 19.679 19.000 0.008 0.000 1.490 36 A HN -0.112 nan 8.150 nan 0.000 0.391 37 P HA -0.055 nan 4.420 nan 0.000 0.218 37 P C 1.146 178.453 177.300 0.012 0.000 1.146 37 P CA 2.274 65.377 63.100 0.006 0.000 0.813 37 P CB 0.466 32.170 31.700 0.006 0.000 0.778 38 G N -0.993 107.817 108.800 0.016 0.000 3.187 38 G HA2 0.252 4.212 3.960 -0.000 0.000 0.175 38 G HA3 0.252 4.212 3.960 -0.000 0.000 0.175 38 G C -0.423 174.467 174.900 -0.016 0.000 1.112 38 G CA -0.035 45.071 45.100 0.010 0.000 0.821 38 G HN 0.130 nan 8.290 nan 0.000 0.636 39 Q N -1.104 118.664 119.800 -0.054 0.000 2.246 39 Q HA 0.325 4.665 4.340 -0.000 0.000 0.202 39 Q C 0.114 175.940 176.000 -0.290 0.000 0.883 39 Q CA 0.594 56.299 55.803 -0.162 0.000 0.952 39 Q CB 0.116 28.727 28.738 -0.212 0.000 1.078 39 Q HN 0.464 nan 8.270 nan 0.000 0.493 40 H N -1.172 117.900 119.070 0.005 0.000 3.109 40 H HA 0.259 4.815 4.556 -0.000 0.000 0.248 40 H C 1.161 176.490 175.328 0.002 0.000 1.177 40 H CA 0.253 56.303 56.048 0.004 0.000 0.977 40 H CB 0.814 30.579 29.762 0.005 0.000 2.165 40 H HN 0.402 nan 8.280 nan 0.000 0.693 41 G N 0.772 109.631 108.800 0.097 0.000 2.517 41 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.222 41 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.222 41 G C 1.741 176.672 174.900 0.052 0.000 1.109 41 G CA 0.986 46.121 45.100 0.058 0.000 0.746 41 G HN 0.407 nan 8.290 nan 0.000 0.576 42 A N 0.126 122.987 122.820 0.068 0.000 2.070 42 A HA 0.070 4.390 4.320 -0.000 0.000 0.220 42 A C 1.522 179.129 177.584 0.038 0.000 1.159 42 A CA 0.462 52.529 52.037 0.051 0.000 0.656 42 A CB -0.126 18.911 19.000 0.062 0.000 0.800 42 A HN 0.217 nan 8.150 nan 0.000 0.453 43 R N 0.909 121.433 120.500 0.041 0.000 2.537 43 R HA 0.115 4.455 4.340 -0.000 0.000 0.280 43 R C 0.150 176.452 176.300 0.004 0.000 1.058 43 R CA -0.265 55.837 56.100 0.003 0.000 1.057 43 R CB 0.091 30.377 30.300 -0.024 0.000 0.973 43 R HN 0.099 nan 8.270 nan 0.000 0.438 44 K N 5.510 125.907 120.400 -0.004 0.000 2.363 44 K HA 0.081 4.401 4.320 -0.000 0.000 0.289 44 K C -1.860 174.739 176.600 -0.002 0.000 1.063 44 K CA -1.406 54.880 56.287 -0.002 0.000 0.967 44 K CB 0.410 32.908 32.500 -0.003 0.000 0.987 44 K HN 0.361 nan 8.250 nan 0.000 0.473 45 P HA 0.110 nan 4.420 nan 0.000 0.256 45 P C -0.678 176.622 177.300 0.001 0.000 1.688 45 P CA -0.093 63.007 63.100 0.001 0.000 1.162 45 P CB -0.044 31.655 31.700 -0.000 0.000 1.870 46 R N 3.269 123.771 120.500 0.003 0.000 2.608 46 R HA 0.265 4.605 4.340 -0.000 0.000 0.277 46 R C 0.103 176.410 176.300 0.011 0.000 1.341 46 R CA -0.530 55.573 56.100 0.005 0.000 1.199 46 R CB 0.034 30.337 30.300 0.004 0.000 1.156 46 R HN 0.354 nan 8.270 nan 0.000 0.558 47 L N -1.234 119.995 121.223 0.011 0.000 2.322 47 L HA 0.667 5.007 4.340 -0.000 0.000 0.269 47 L C 0.385 177.269 176.870 0.022 0.000 1.012 47 L CA -0.792 54.060 54.840 0.020 0.000 0.815 47 L CB 1.289 43.352 42.059 0.006 0.000 1.295 47 L HN 0.079 nan 8.230 nan 0.000 0.438 48 S N -0.912 114.812 115.700 0.041 0.000 2.753 48 S HA 0.375 4.845 4.470 -0.000 0.000 0.302 48 S C 0.580 175.208 174.600 0.045 0.000 1.104 48 S CA -0.025 58.200 58.200 0.041 0.000 0.968 48 S CB 0.993 64.222 63.200 0.049 0.000 1.278 48 S HN 0.841 nan 8.310 nan 0.000 0.549 49 D N -0.093 120.335 120.400 0.046 0.000 2.370 49 D HA -0.217 4.423 4.640 -0.000 0.000 0.190 49 D C 1.497 177.831 176.300 0.057 0.000 1.019 49 D CA 2.506 56.529 54.000 0.039 0.000 0.869 49 D CB -0.368 40.460 40.800 0.046 0.000 0.944 49 D HN 0.555 nan 8.370 nan 0.000 0.456 50 Y N 0.575 120.861 120.300 -0.023 0.000 2.114 50 Y HA -0.104 4.446 4.550 -0.000 0.000 0.284 50 Y C 2.390 178.277 175.900 -0.021 0.000 1.143 50 Y CA 2.162 60.249 58.100 -0.022 0.000 1.135 50 Y CB -0.827 37.625 38.460 -0.013 0.000 0.980 50 Y HN 0.018 nan 8.280 nan 0.000 0.499 51 G N -0.488 108.313 108.800 0.002 0.000 2.503 51 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.221 51 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.221 51 G C 1.600 176.421 174.900 -0.131 0.000 1.131 51 G CA 1.785 46.835 45.100 -0.083 0.000 0.756 51 G HN 0.396 nan 8.290 nan 0.000 0.572 52 V N 0.045 119.905 119.914 -0.091 0.000 2.273 52 V HA -0.164 3.956 4.120 -0.000 0.000 0.242 52 V C 2.765 178.782 176.094 -0.128 0.000 1.035 52 V CA 2.029 64.278 62.300 -0.084 0.000 1.013 52 V CB -0.912 30.884 31.823 -0.045 0.000 0.652 52 V HN 0.360 nan 8.190 nan 0.000 0.452 53 Q N -0.275 119.437 119.800 -0.147 0.000 2.077 53 Q HA -0.227 4.113 4.340 -0.000 0.000 0.206 53 Q C 2.366 178.222 176.000 -0.240 0.000 0.989 53 Q CA 1.805 57.502 55.803 -0.176 0.000 0.853 53 Q CB -0.349 28.301 28.738 -0.147 0.000 0.907 53 Q HN 0.432 nan 8.270 nan 0.000 0.418 54 L N 0.549 121.543 121.223 -0.380 0.000 2.017 54 L HA -0.205 4.135 4.340 -0.000 0.000 0.208 54 L C 2.279 179.010 176.870 -0.233 0.000 1.073 54 L CA 1.808 56.403 54.840 -0.408 0.000 0.745 54 L CB -0.375 41.261 42.059 -0.706 0.000 0.894 54 L HN 0.156 nan 8.230 nan 0.000 0.432 55 R N 0.186 120.570 120.500 -0.193 0.000 2.066 55 R HA -0.188 4.152 4.340 -0.000 0.000 0.232 55 R C 2.125 178.361 176.300 -0.107 0.000 1.131 55 R CA 1.439 57.464 56.100 -0.125 0.000 0.955 55 R CB -0.401 29.842 30.300 -0.096 0.000 0.851 55 R HN 0.279 nan 8.270 nan 0.000 0.432 56 E N 0.460 120.598 120.200 -0.104 0.000 2.160 56 E HA -0.200 4.150 4.350 -0.000 0.000 0.195 56 E C 1.614 178.160 176.600 -0.091 0.000 0.991 56 E CA 1.341 57.694 56.400 -0.078 0.000 0.810 56 E CB -0.013 29.646 29.700 -0.067 0.000 0.742 56 E HN 0.055 nan 8.360 nan 0.000 0.466 57 K N 0.078 120.405 120.400 -0.122 0.000 2.007 57 K HA -0.150 4.170 4.320 -0.000 0.000 0.206 57 K C 2.030 178.542 176.600 -0.147 0.000 1.047 57 K CA 1.394 57.609 56.287 -0.119 0.000 0.937 57 K CB -0.218 32.194 32.500 -0.147 0.000 0.718 57 K HN 0.039 nan 8.250 nan 0.000 0.438 58 Q N 1.601 121.326 119.800 -0.125 0.000 2.077 58 Q HA -0.167 4.173 4.340 -0.000 0.000 0.206 58 Q C 2.029 177.946 176.000 -0.139 0.000 0.989 58 Q CA 1.976 57.706 55.803 -0.121 0.000 0.853 58 Q CB -0.320 28.364 28.738 -0.089 0.000 0.907 58 Q HN 0.368 nan 8.270 nan 0.000 0.418 59 K N -0.271 120.062 120.400 -0.112 0.000 1.975 59 K HA -0.205 4.115 4.320 -0.000 0.000 0.225 59 K C 1.869 178.418 176.600 -0.085 0.000 1.050 59 K CA 2.013 58.248 56.287 -0.087 0.000 0.992 59 K CB -0.809 31.656 32.500 -0.059 0.000 0.738 59 K HN 0.196 nan 8.250 nan 0.000 0.446 60 V N 1.753 121.607 119.914 -0.099 0.000 2.794 60 V HA -0.219 3.901 4.120 -0.000 0.000 0.260 60 V C 2.470 178.396 176.094 -0.281 0.000 1.103 60 V CA 1.922 64.157 62.300 -0.109 0.000 1.125 60 V CB -0.573 31.163 31.823 -0.146 0.000 0.702 60 V HN 0.416 nan 8.190 nan 0.000 0.494 61 R N 0.322 120.582 120.500 -0.400 0.000 2.080 61 R HA -0.033 4.306 4.340 -0.000 0.000 0.222 61 R C 2.430 178.613 176.300 -0.195 0.000 1.107 61 R CA 1.343 57.122 56.100 -0.535 0.000 0.980 61 R CB -0.159 29.823 30.300 -0.531 0.000 0.879 61 R HN 0.688 nan 8.270 nan 0.000 0.439 62 R N -0.221 120.202 120.500 -0.129 0.000 2.299 62 R HA 0.076 4.416 4.340 -0.000 0.000 0.197 62 R C 1.786 178.058 176.300 -0.048 0.000 0.971 62 R CA 0.561 56.603 56.100 -0.097 0.000 1.030 62 R CB -0.191 30.009 30.300 -0.167 0.000 0.932 62 R HN 0.243 nan 8.270 nan 0.000 0.477 63 I N 0.251 120.845 120.570 0.039 0.000 2.761 63 I HA -0.133 4.037 4.170 -0.000 0.000 0.261 63 I C 0.832 176.939 176.117 -0.015 0.000 1.198 63 I CA 0.956 62.288 61.300 0.053 0.000 1.482 63 I CB 0.138 38.230 38.000 0.154 0.000 1.100 63 I HN 0.113 nan 8.210 nan 0.000 0.445 64 Y N 0.102 120.348 120.300 -0.090 0.000 2.507 64 Y HA 0.342 4.891 4.550 -0.000 0.000 0.254 64 Y C 1.794 177.680 175.900 -0.023 0.000 1.171 64 Y CA 0.046 58.112 58.100 -0.057 0.000 1.238 64 Y CB 0.197 38.632 38.460 -0.040 0.000 1.148 64 Y HN 0.199 nan 8.280 nan 0.000 0.525 65 G N 0.122 108.975 108.800 0.088 0.000 2.609 65 G HA2 -0.384 3.576 3.960 -0.000 0.000 0.235 65 G HA3 -0.384 3.576 3.960 -0.000 0.000 0.235 65 G C 0.449 175.408 174.900 0.098 0.000 1.177 65 G CA 0.280 45.423 45.100 0.071 0.000 0.707 65 G HN 0.514 nan 8.290 nan 0.000 0.513 66 V N 0.898 120.897 119.914 0.141 0.000 2.678 66 V HA 0.391 4.511 4.120 -0.000 0.000 0.304 66 V C 1.400 177.566 176.094 0.120 0.000 1.086 66 V CA 0.469 62.865 62.300 0.161 0.000 1.246 66 V CB 0.201 32.175 31.823 0.252 0.000 0.861 66 V HN 0.547 nan 8.190 nan 0.000 0.491 67 L N 2.346 123.648 121.223 0.131 0.000 2.598 67 L HA 0.315 4.655 4.340 -0.000 0.000 0.202 67 L C 1.946 178.920 176.870 0.174 0.000 1.190 67 L CA 0.138 55.052 54.840 0.123 0.000 0.869 67 L CB 0.136 42.260 42.059 0.108 0.000 1.529 67 L HN 0.898 nan 8.230 nan 0.000 0.520 68 E N 0.269 120.567 120.200 0.162 0.000 2.001 68 E HA -0.240 4.110 4.350 -0.000 0.000 0.195 68 E C 2.035 178.746 176.600 0.184 0.000 1.002 68 E CA 1.618 58.143 56.400 0.209 0.000 0.819 68 E CB -0.112 29.678 29.700 0.151 0.000 0.769 68 E HN 0.355 nan 8.360 nan 0.000 0.454 69 R N 0.566 121.125 120.500 0.099 0.000 2.154 69 R HA -0.227 4.113 4.340 -0.000 0.000 0.236 69 R C 2.524 178.840 176.300 0.027 0.000 1.121 69 R CA 2.531 58.655 56.100 0.040 0.000 0.915 69 R CB -1.063 29.250 30.300 0.020 0.000 0.856 69 R HN 0.419 nan 8.270 nan 0.000 0.431 70 Q N -1.442 118.381 119.800 0.037 0.000 1.967 70 Q HA -0.246 4.094 4.340 -0.000 0.000 0.210 70 Q C 2.008 178.013 176.000 0.010 0.000 1.005 70 Q CA 2.293 58.074 55.803 -0.036 0.000 0.862 70 Q CB -0.486 28.272 28.738 0.032 0.000 0.939 70 Q HN 0.366 nan 8.270 nan 0.000 0.417 71 F N 1.253 121.256 119.950 0.087 0.000 2.087 71 F HA -0.316 4.211 4.527 -0.000 0.000 0.299 71 F C 2.368 178.318 175.800 0.249 0.000 1.100 71 F CA 2.091 60.241 58.000 0.250 0.000 1.226 71 F CB -0.419 38.708 39.000 0.212 0.000 0.983 71 F HN -0.021 nan 8.300 nan 0.000 0.479 72 R N 0.758 121.287 120.500 0.049 0.000 2.115 72 R HA -0.251 4.089 4.340 -0.000 0.000 0.239 72 R C 1.971 178.200 176.300 -0.119 0.000 1.133 72 R CA 2.486 58.489 56.100 -0.160 0.000 0.935 72 R CB -1.119 29.068 30.300 -0.189 0.000 0.853 72 R HN 0.438 nan 8.270 nan 0.000 0.433 73 N N -1.192 117.440 118.700 -0.112 0.000 2.094 73 N HA -0.212 4.528 4.740 -0.000 0.000 0.191 73 N C 1.478 176.959 175.510 -0.047 0.000 1.023 73 N CA 1.724 54.705 53.050 -0.115 0.000 0.857 73 N CB -0.413 37.961 38.487 -0.187 0.000 1.013 73 N HN 0.242 nan 8.380 nan 0.000 0.426 74 Y N -0.179 120.107 120.300 -0.022 0.000 2.207 74 Y HA -0.222 4.328 4.550 -0.000 0.000 0.287 74 Y C 2.199 178.066 175.900 -0.056 0.000 1.156 74 Y CA 0.777 58.864 58.100 -0.022 0.000 1.182 74 Y CB -0.940 37.543 38.460 0.038 0.000 0.979 74 Y HN 0.202 nan 8.280 nan 0.000 0.521 75 Y N 1.029 121.296 120.300 -0.055 0.000 2.089 75 Y HA -0.289 4.261 4.550 -0.000 0.000 0.282 75 Y C 2.635 178.513 175.900 -0.036 0.000 1.139 75 Y CA 2.341 60.398 58.100 -0.071 0.000 1.123 75 Y CB -0.560 37.875 38.460 -0.042 0.000 0.980 75 Y HN 0.040 nan 8.280 nan 0.000 0.493 76 K N 0.054 120.447 120.400 -0.012 0.000 2.034 76 K HA -0.350 3.970 4.320 -0.000 0.000 0.214 76 K C 2.154 178.670 176.600 -0.140 0.000 1.051 76 K CA 2.190 58.420 56.287 -0.094 0.000 0.931 76 K CB -0.368 32.117 32.500 -0.025 0.000 0.715 76 K HN 0.383 nan 8.250 nan 0.000 0.446 77 E N 0.471 120.629 120.200 -0.069 0.000 2.049 77 E HA -0.194 4.156 4.350 -0.000 0.000 0.198 77 E C 1.714 178.259 176.600 -0.091 0.000 1.007 77 E CA 1.939 58.311 56.400 -0.047 0.000 0.809 77 E CB -0.530 29.188 29.700 0.031 0.000 0.749 77 E HN 0.401 nan 8.360 nan 0.000 0.450 78 A N 0.691 123.441 122.820 -0.118 0.000 1.958 78 A HA -0.220 4.100 4.320 -0.000 0.000 0.221 78 A C 2.432 179.900 177.584 -0.194 0.000 1.178 78 A CA 2.740 54.687 52.037 -0.150 0.000 0.642 78 A CB -1.140 17.755 19.000 -0.175 0.000 0.816 78 A HN 0.442 nan 8.150 nan 0.000 0.453 79 A N 0.544 123.192 122.820 -0.287 0.000 1.872 79 A HA -0.089 4.231 4.320 -0.000 0.000 0.214 79 A C 2.087 179.591 177.584 -0.134 0.000 1.187 79 A CA 1.399 53.290 52.037 -0.243 0.000 0.614 79 A CB -0.467 18.344 19.000 -0.315 0.000 0.826 79 A HN 0.707 nan 8.150 nan 0.000 0.442 80 R N -0.188 120.245 120.500 -0.113 0.000 2.357 80 R HA 0.164 4.504 4.340 -0.000 0.000 0.202 80 R C -0.482 175.784 176.300 -0.057 0.000 1.047 80 R CA 0.242 56.300 56.100 -0.071 0.000 1.034 80 R CB -0.724 29.542 30.300 -0.058 0.000 0.875 80 R HN 0.375 nan 8.270 nan 0.000 0.473 81 L N 2.128 123.311 121.223 -0.066 0.000 2.257 81 L HA 0.258 4.598 4.340 -0.000 0.000 0.290 81 L C 0.843 177.686 176.870 -0.046 0.000 1.044 81 L CA -0.767 54.043 54.840 -0.050 0.000 0.810 81 L CB 1.541 43.569 42.059 -0.051 0.000 1.193 81 L HN 0.024 nan 8.230 nan 0.000 0.425 82 K N 2.372 122.752 120.400 -0.034 0.000 2.184 82 K HA -0.198 4.122 4.320 -0.000 0.000 0.210 82 K C 1.175 177.758 176.600 -0.029 0.000 1.048 82 K CA 1.369 57.639 56.287 -0.028 0.000 0.931 82 K CB -0.370 32.118 32.500 -0.021 0.000 0.718 82 K HN 0.847 nan 8.250 nan 0.000 0.465 83 G N 1.198 109.979 108.800 -0.031 0.000 2.529 83 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.277 83 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.277 83 G C -0.195 174.684 174.900 -0.034 0.000 1.383 83 G CA -0.450 44.632 45.100 -0.030 0.000 1.050 83 G HN 0.420 nan 8.290 nan 0.000 0.526 84 N N -0.483 118.198 118.700 -0.031 0.000 2.399 84 N HA 0.016 4.756 4.740 -0.000 0.000 0.259 84 N C 1.412 176.898 175.510 -0.040 0.000 1.160 84 N CA 0.089 53.122 53.050 -0.028 0.000 0.946 84 N CB 0.404 38.880 38.487 -0.019 0.000 1.156 84 N HN 0.310 nan 8.380 nan 0.000 0.489 85 T N 3.024 117.546 114.554 -0.055 0.000 2.680 85 T HA -0.202 4.148 4.350 -0.000 0.000 0.268 85 T C 1.756 176.421 174.700 -0.059 0.000 1.033 85 T CA 1.773 63.815 62.100 -0.097 0.000 1.152 85 T CB -0.467 68.320 68.868 -0.136 0.000 0.859 85 T HN 0.770 nan 8.240 nan 0.000 0.452 86 G N 1.173 109.968 108.800 -0.007 0.000 2.552 86 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.216 86 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.216 86 G C 1.408 176.314 174.900 0.009 0.000 1.240 86 G CA 0.804 45.922 45.100 0.030 0.000 0.796 86 G HN 0.399 nan 8.290 nan 0.000 0.568 87 E N 0.983 121.179 120.200 -0.007 0.000 2.070 87 E HA -0.200 4.150 4.350 -0.000 0.000 0.197 87 E C 2.487 179.062 176.600 -0.043 0.000 1.004 87 E CA 1.278 57.663 56.400 -0.026 0.000 0.805 87 E CB -0.334 29.346 29.700 -0.033 0.000 0.744 87 E HN 0.264 nan 8.360 nan 0.000 0.451 88 N N 0.980 119.652 118.700 -0.047 0.000 2.096 88 N HA -0.227 4.513 4.740 -0.000 0.000 0.195 88 N C 1.986 177.457 175.510 -0.066 0.000 1.017 88 N CA 1.056 54.070 53.050 -0.059 0.000 0.870 88 N CB -0.674 37.774 38.487 -0.066 0.000 1.024 88 N HN 0.168 nan 8.380 nan 0.000 0.434 89 L N 1.161 122.358 121.223 -0.043 0.000 1.955 89 L HA -0.141 4.199 4.340 -0.000 0.000 0.213 89 L C 2.068 178.894 176.870 -0.074 0.000 1.072 89 L CA 1.492 56.318 54.840 -0.024 0.000 0.755 89 L CB -0.798 41.300 42.059 0.065 0.000 0.888 89 L HN 0.082 nan 8.230 nan 0.000 0.432 90 L N -0.312 120.876 121.223 -0.057 0.000 2.043 90 L HA -0.233 4.107 4.340 -0.000 0.000 0.212 90 L C 2.767 179.574 176.870 -0.105 0.000 1.075 90 L CA 2.101 56.889 54.840 -0.086 0.000 0.752 90 L CB -2.291 39.741 42.059 -0.045 0.000 0.891 90 L HN 0.486 nan 8.230 nan 0.000 0.432 91 A N -0.253 122.503 122.820 -0.107 0.000 1.851 91 A HA -0.191 4.129 4.320 -0.000 0.000 0.216 91 A C 2.227 179.744 177.584 -0.111 0.000 1.195 91 A CA 1.350 53.315 52.037 -0.120 0.000 0.622 91 A CB -0.725 18.213 19.000 -0.103 0.000 0.831 91 A HN 0.303 nan 8.150 nan 0.000 0.444 92 L N -0.471 120.666 121.223 -0.144 0.000 2.079 92 L HA -0.186 4.154 4.340 -0.000 0.000 0.210 92 L C 2.579 179.253 176.870 -0.326 0.000 1.081 92 L CA 1.544 56.251 54.840 -0.221 0.000 0.752 92 L CB -1.378 40.519 42.059 -0.269 0.000 0.896 92 L HN 0.418 nan 8.230 nan 0.000 0.433 93 L N -0.690 120.347 121.223 -0.311 0.000 2.042 93 L HA -0.226 4.114 4.340 -0.000 0.000 0.210 93 L C 2.477 179.381 176.870 0.057 0.000 1.076 93 L CA 1.096 55.767 54.840 -0.282 0.000 0.749 93 L CB -0.321 41.446 42.059 -0.487 0.000 0.893 93 L HN 0.174 nan 8.230 nan 0.000 0.432 94 E N 0.055 120.312 120.200 0.095 0.000 2.152 94 E HA -0.086 4.264 4.350 -0.000 0.000 0.192 94 E C 2.152 178.870 176.600 0.196 0.000 0.983 94 E CA 0.905 57.432 56.400 0.212 0.000 0.818 94 E CB -0.413 29.358 29.700 0.119 0.000 0.758 94 E HN 0.372 nan 8.360 nan 0.000 0.467 95 G N 0.548 109.395 108.800 0.078 0.000 2.501 95 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.220 95 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.220 95 G C 0.623 175.558 174.900 0.059 0.000 1.114 95 G CA 0.034 45.151 45.100 0.028 0.000 0.757 95 G HN 0.118 nan 8.290 nan 0.000 0.559 96 R N -0.254 120.310 120.500 0.108 0.000 2.522 96 R HA 0.125 4.465 4.340 -0.000 0.000 0.284 96 R C 1.309 177.722 176.300 0.188 0.000 1.032 96 R CA -0.674 55.526 56.100 0.166 0.000 1.049 96 R CB 0.712 31.134 30.300 0.202 0.000 0.956 96 R HN 0.142 nan 8.270 nan 0.000 0.422 97 L N 3.808 125.154 121.223 0.206 0.000 2.042 97 L HA -0.221 4.118 4.340 -0.000 0.000 0.210 97 L C 1.737 178.714 176.870 0.178 0.000 1.076 97 L CA 2.086 57.039 54.840 0.188 0.000 0.749 97 L CB -0.540 41.629 42.059 0.183 0.000 0.893 97 L HN 0.763 nan 8.230 nan 0.000 0.432 98 D N -1.699 118.804 120.400 0.172 0.000 2.265 98 D HA -0.238 4.402 4.640 -0.000 0.000 0.208 98 D C 1.767 178.164 176.300 0.161 0.000 0.977 98 D CA 1.433 55.526 54.000 0.156 0.000 0.871 98 D CB -0.658 40.223 40.800 0.135 0.000 0.925 98 D HN 0.489 nan 8.370 nan 0.000 0.485 99 N N 0.383 119.187 118.700 0.174 0.000 2.132 99 N HA -0.141 4.598 4.740 -0.000 0.000 0.187 99 N C 1.978 177.639 175.510 0.251 0.000 1.038 99 N CA 2.388 55.544 53.050 0.176 0.000 0.846 99 N CB -0.050 38.562 38.487 0.207 0.000 1.012 99 N HN 0.109 nan 8.380 nan 0.000 0.429 100 V N -0.835 119.243 119.914 0.273 0.000 2.282 100 V HA -0.198 3.922 4.120 -0.000 0.000 0.249 100 V C 2.219 178.435 176.094 0.202 0.000 1.057 100 V CA 1.892 64.367 62.300 0.292 0.000 1.032 100 V CB -1.302 30.722 31.823 0.335 0.000 0.645 100 V HN 0.151 nan 8.190 nan 0.000 0.447 101 V N 0.023 120.071 119.914 0.223 0.000 2.324 101 V HA -0.313 3.807 4.120 -0.000 0.000 0.250 101 V C 2.430 178.636 176.094 0.187 0.000 1.060 101 V CA 2.862 65.321 62.300 0.264 0.000 1.042 101 V CB -1.053 30.924 31.823 0.256 0.000 0.650 101 V HN 0.730 nan 8.190 nan 0.000 0.450 102 Y N 1.466 121.796 120.300 0.049 0.000 2.133 102 Y HA -0.188 4.362 4.550 -0.000 0.000 0.287 102 Y C 2.613 178.452 175.900 -0.102 0.000 1.134 102 Y CA 1.713 59.801 58.100 -0.020 0.000 1.133 102 Y CB -0.291 38.143 38.460 -0.043 0.000 0.987 102 Y HN 0.079 nan 8.280 nan 0.000 0.502 103 R N -0.076 120.346 120.500 -0.132 0.000 2.357 103 R HA -0.016 4.324 4.340 -0.000 0.000 0.202 103 R C 0.770 176.843 176.300 -0.378 0.000 1.047 103 R CA 0.826 56.753 56.100 -0.289 0.000 1.034 103 R CB -0.285 29.969 30.300 -0.077 0.000 0.875 103 R HN 0.428 nan 8.270 nan 0.000 0.473 104 M N -0.224 119.126 119.600 -0.416 0.000 2.866 104 M HA 0.190 4.670 4.480 -0.000 0.000 0.319 104 M C 0.792 176.499 176.300 -0.988 0.000 1.244 104 M CA -0.005 54.915 55.300 -0.632 0.000 0.974 104 M CB 1.246 33.490 32.600 -0.594 0.000 1.291 104 M HN 0.371 nan 8.290 nan 0.000 0.513 105 G N 0.891 109.299 108.800 -0.654 0.000 3.078 105 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.227 105 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.227 105 G C 0.084 174.794 174.900 -0.317 0.000 1.306 105 G CA -0.117 44.683 45.100 -0.500 0.000 0.841 105 G HN 0.424 nan 8.290 nan 0.000 0.530 106 F N 2.454 122.345 119.950 -0.098 0.000 2.642 106 F HA 0.390 4.917 4.527 -0.000 0.000 0.371 106 F C 1.482 177.259 175.800 -0.039 0.000 1.120 106 F CA 0.657 58.625 58.000 -0.053 0.000 1.331 106 F CB -0.692 38.295 39.000 -0.022 0.000 1.044 106 F HN 1.687 nan 8.300 nan 0.000 0.594 107 G N 1.163 110.073 108.800 0.183 0.000 3.379 107 G HA2 0.176 4.136 3.960 -0.000 0.000 0.653 107 G HA3 0.176 4.136 3.960 -0.000 0.000 0.653 107 G C 0.619 175.588 174.900 0.115 0.000 0.872 107 G CA -0.278 44.909 45.100 0.145 0.000 0.754 107 G HN 1.268 nan 8.290 nan 0.000 0.467 108 A N 2.621 125.505 122.820 0.106 0.000 1.851 108 A HA 0.311 4.631 4.320 -0.000 0.000 0.216 108 A C 2.059 179.802 177.584 0.266 0.000 1.195 108 A CA 2.848 54.948 52.037 0.105 0.000 0.622 108 A CB -0.659 18.393 19.000 0.086 0.000 0.831 108 A HN 2.480 nan 8.150 nan 0.000 0.444 109 T N -4.991 109.733 114.554 0.282 0.000 2.937 109 T HA 0.526 4.876 4.350 -0.000 0.000 0.283 109 T C 0.862 175.668 174.700 0.176 0.000 1.012 109 T CA -0.510 61.767 62.100 0.294 0.000 0.997 109 T CB 1.332 70.269 68.868 0.116 0.000 1.136 109 T HN 0.276 nan 8.240 nan 0.000 0.551 110 R N -0.065 120.259 120.500 -0.293 0.000 2.075 110 R HA 0.008 4.348 4.340 -0.000 0.000 0.232 110 R C 2.693 178.961 176.300 -0.054 0.000 1.126 110 R CA 1.300 57.208 56.100 -0.320 0.000 0.963 110 R CB -0.926 29.058 30.300 -0.528 0.000 0.858 110 R HN 0.818 nan 8.270 nan 0.000 0.435 111 A N 1.009 123.811 122.820 -0.030 0.000 1.972 111 A HA -0.210 4.110 4.320 -0.000 0.000 0.219 111 A C 1.936 179.553 177.584 0.054 0.000 1.169 111 A CA 1.485 53.538 52.037 0.027 0.000 0.635 111 A CB -0.334 18.689 19.000 0.038 0.000 0.810 111 A HN 0.415 nan 8.150 nan 0.000 0.446 112 E N -0.377 119.863 120.200 0.067 0.000 2.285 112 E HA 0.056 4.406 4.350 -0.000 0.000 0.194 112 E C 1.894 178.548 176.600 0.089 0.000 0.997 112 E CA 0.677 57.120 56.400 0.072 0.000 0.845 112 E CB -0.166 29.585 29.700 0.084 0.000 0.782 112 E HN 0.551 nan 8.360 nan 0.000 0.491 113 A N 1.625 124.520 122.820 0.126 0.000 1.970 113 A HA -0.111 4.209 4.320 -0.000 0.000 0.216 113 A C 2.167 179.822 177.584 0.119 0.000 1.170 113 A CA 0.891 53.019 52.037 0.152 0.000 0.645 113 A CB -0.423 18.705 19.000 0.214 0.000 0.816 113 A HN 0.153 nan 8.150 nan 0.000 0.447 114 R N 0.108 120.669 120.500 0.102 0.000 2.097 114 R HA -0.263 4.077 4.340 -0.000 0.000 0.236 114 R C 2.300 178.672 176.300 0.120 0.000 1.135 114 R CA 2.375 58.540 56.100 0.108 0.000 0.934 114 R CB -0.710 29.650 30.300 0.099 0.000 0.846 114 R HN 0.634 nan 8.270 nan 0.000 0.431 115 Q N 0.435 120.294 119.800 0.099 0.000 2.173 115 Q HA -0.188 4.152 4.340 -0.000 0.000 0.208 115 Q C 2.349 178.401 176.000 0.086 0.000 0.989 115 Q CA 2.138 57.991 55.803 0.084 0.000 0.872 115 Q CB -0.205 28.476 28.738 -0.095 0.000 0.909 115 Q HN 0.499 nan 8.270 nan 0.000 0.420 116 L N -0.626 120.626 121.223 0.049 0.000 1.989 116 L HA -0.226 4.114 4.340 -0.000 0.000 0.211 116 L C 2.345 179.265 176.870 0.084 0.000 1.071 116 L CA 1.430 56.296 54.840 0.044 0.000 0.749 116 L CB -0.579 41.505 42.059 0.042 0.000 0.890 116 L HN 0.227 nan 8.230 nan 0.000 0.431 117 V N -1.308 118.662 119.914 0.094 0.000 2.214 117 V HA -0.342 3.778 4.120 -0.000 0.000 0.245 117 V C 2.582 178.732 176.094 0.093 0.000 1.047 117 V CA 2.094 64.441 62.300 0.079 0.000 0.998 117 V CB -1.202 30.675 31.823 0.089 0.000 0.633 117 V HN 0.523 nan 8.190 nan 0.000 0.446 118 S N 0.162 115.940 115.700 0.129 0.000 2.389 118 S HA -0.304 4.166 4.470 -0.000 0.000 0.231 118 S C 1.544 176.169 174.600 0.041 0.000 1.052 118 S CA 2.187 60.445 58.200 0.097 0.000 1.053 118 S CB -0.667 62.612 63.200 0.131 0.000 0.886 118 S HN 0.808 nan 8.310 nan 0.000 0.456 119 H N 1.112 120.190 119.070 0.013 0.000 2.770 119 H HA 0.399 4.955 4.556 -0.000 0.000 0.315 119 H C 0.408 175.731 175.328 -0.007 0.000 1.127 119 H CA 0.123 56.173 56.048 0.004 0.000 1.155 119 H CB -0.488 29.277 29.762 0.005 0.000 1.397 119 H HN 0.338 nan 8.280 nan 0.000 0.538 120 K N -0.307 120.128 120.400 0.059 0.000 3.177 120 K HA -0.261 4.059 4.320 -0.000 0.000 0.266 120 K C 0.848 177.457 176.600 0.014 0.000 0.937 120 K CA 0.543 56.841 56.287 0.019 0.000 0.702 120 K CB -1.113 31.389 32.500 0.003 0.000 1.365 120 K HN 0.597 nan 8.250 nan 0.000 0.466 121 A N -0.237 122.594 122.820 0.019 0.000 2.252 121 A HA 0.190 4.510 4.320 -0.000 0.000 0.213 121 A C 0.538 178.081 177.584 -0.068 0.000 1.188 121 A CA 0.167 52.192 52.037 -0.021 0.000 0.863 121 A CB 0.341 19.332 19.000 -0.015 0.000 0.893 121 A HN 0.236 nan 8.150 nan 0.000 0.495 122 I N -0.389 120.148 120.570 -0.054 0.000 2.863 122 I HA 0.545 4.715 4.170 -0.000 0.000 0.311 122 I C -0.229 175.841 176.117 -0.078 0.000 1.026 122 I CA -1.100 60.153 61.300 -0.078 0.000 1.077 122 I CB 1.142 39.116 38.000 -0.042 0.000 1.262 122 I HN 0.380 nan 8.210 nan 0.000 0.461 123 M N 2.504 122.053 119.600 -0.084 0.000 2.299 123 M HA 0.418 4.898 4.480 -0.000 0.000 0.210 123 M C -1.557 174.698 176.300 -0.076 0.000 0.981 123 M CA -0.505 54.744 55.300 -0.086 0.000 1.014 123 M CB 0.899 33.460 32.600 -0.065 0.000 2.651 123 M HN 0.063 nan 8.290 nan 0.000 0.426 124 V N 2.625 122.469 119.914 -0.117 0.000 2.740 124 V HA 0.091 4.211 4.120 -0.000 0.000 0.303 124 V C 1.115 177.180 176.094 -0.048 0.000 1.054 124 V CA 0.397 62.647 62.300 -0.084 0.000 1.106 124 V CB 0.736 32.464 31.823 -0.159 0.000 0.957 124 V HN 1.059 nan 8.190 nan 0.000 0.486 125 N N 3.135 121.836 118.700 0.000 0.000 2.708 125 N HA -0.231 4.509 4.740 -0.000 0.000 0.251 125 N C 0.778 176.290 175.510 0.004 0.000 1.017 125 N CA 1.744 54.804 53.050 0.017 0.000 0.742 125 N CB -0.953 37.554 38.487 0.033 0.000 0.943 125 N HN 1.342 nan 8.380 nan 0.000 0.539 126 G N -1.317 107.479 108.800 -0.007 0.000 4.794 126 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.275 126 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.275 126 G C 0.085 174.969 174.900 -0.025 0.000 1.648 126 G CA 0.079 45.172 45.100 -0.011 0.000 1.154 126 G HN 0.530 nan 8.290 nan 0.000 0.680 127 R N 0.548 121.033 120.500 -0.024 0.000 2.740 127 R HA 0.398 4.738 4.340 -0.000 0.000 0.263 127 R C 0.709 176.973 176.300 -0.060 0.000 0.997 127 R CA 0.789 56.869 56.100 -0.033 0.000 1.108 127 R CB 0.403 30.690 30.300 -0.023 0.000 0.969 127 R HN 0.941 nan 8.270 nan 0.000 0.431 128 V N 3.002 122.883 119.914 -0.055 0.000 2.686 128 V HA 0.531 4.651 4.120 -0.000 0.000 0.295 128 V C -0.500 175.541 176.094 -0.088 0.000 1.057 128 V CA -0.369 61.891 62.300 -0.067 0.000 1.012 128 V CB 1.499 33.295 31.823 -0.043 0.000 1.006 128 V HN 0.414 nan 8.190 nan 0.000 0.477 129 V N 5.707 125.555 119.914 -0.110 0.000 3.007 129 V HA 0.602 4.722 4.120 -0.000 0.000 0.311 129 V C -0.234 175.826 176.094 -0.056 0.000 1.120 129 V CA -0.469 61.755 62.300 -0.126 0.000 0.980 129 V CB 2.217 33.854 31.823 -0.310 0.000 1.033 129 V HN 0.968 nan 8.190 nan 0.000 0.429 130 N N 1.298 119.990 118.700 -0.014 0.000 2.390 130 N HA 0.231 4.971 4.740 -0.000 0.000 0.259 130 N C -0.900 174.642 175.510 0.053 0.000 1.395 130 N CA -0.117 52.945 53.050 0.021 0.000 0.852 130 N CB 0.732 39.224 38.487 0.008 0.000 1.371 130 N HN 0.614 nan 8.380 nan 0.000 0.491 131 I N 1.093 121.711 120.570 0.079 0.000 2.405 131 I HA 0.383 4.553 4.170 -0.000 0.000 0.280 131 I C 1.321 177.536 176.117 0.163 0.000 1.027 131 I CA -0.742 60.634 61.300 0.128 0.000 1.161 131 I CB 1.726 39.832 38.000 0.176 0.000 1.300 131 I HN -0.001 nan 8.210 nan 0.000 0.463 132 A N 3.972 126.878 122.820 0.142 0.000 2.076 132 A HA -0.169 4.151 4.320 -0.000 0.000 0.220 132 A C 2.193 179.894 177.584 0.196 0.000 1.160 132 A CA 2.120 54.253 52.037 0.159 0.000 0.653 132 A CB -0.376 18.709 19.000 0.141 0.000 0.801 132 A HN 0.775 nan 8.150 nan 0.000 0.455 133 S N -2.321 113.495 115.700 0.193 0.000 2.558 133 S HA 0.069 4.539 4.470 -0.000 0.000 0.217 133 S C 0.508 175.234 174.600 0.210 0.000 0.975 133 S CA -0.360 57.966 58.200 0.210 0.000 0.912 133 S CB -0.681 62.609 63.200 0.149 0.000 0.776 133 S HN 0.488 nan 8.310 nan 0.000 0.526 134 Y N 2.910 123.265 120.300 0.091 0.000 2.717 134 Y HA 0.199 4.749 4.550 -0.000 0.000 0.330 134 Y C 0.455 176.389 175.900 0.058 0.000 1.217 134 Y CA -0.013 58.125 58.100 0.064 0.000 1.506 134 Y CB 0.328 38.815 38.460 0.045 0.000 1.268 134 Y HN 0.174 nan 8.280 nan 0.000 0.561 135 Q N 5.397 125.030 119.800 -0.278 0.000 2.322 135 Q HA 0.406 4.746 4.340 -0.000 0.000 0.256 135 Q C -1.341 174.584 176.000 -0.126 0.000 0.960 135 Q CA -0.672 55.053 55.803 -0.131 0.000 0.934 135 Q CB 0.935 29.590 28.738 -0.139 0.000 1.200 135 Q HN 0.576 nan 8.270 nan 0.000 0.435 136 V N 1.996 121.909 119.914 -0.001 0.000 2.370 136 V HA 0.709 4.829 4.120 -0.000 0.000 0.279 136 V C 0.081 175.950 176.094 -0.375 0.000 1.029 136 V CA -0.719 61.541 62.300 -0.066 0.000 0.870 136 V CB 0.845 32.596 31.823 -0.120 0.000 0.984 136 V HN 0.792 nan 8.190 nan 0.000 0.451 137 S N 5.878 121.455 115.700 -0.205 0.000 2.655 137 S HA 0.612 5.082 4.470 -0.000 0.000 0.265 137 S C -2.126 172.411 174.600 -0.105 0.000 1.240 137 S CA -1.189 56.923 58.200 -0.147 0.000 0.986 137 S CB 0.814 64.002 63.200 -0.020 0.000 0.985 137 S HN 0.808 nan 8.310 nan 0.000 0.562 138 P HA 0.177 nan 4.420 nan 0.000 0.272 138 P C -0.076 177.402 177.300 0.296 0.000 1.254 138 P CA 0.007 63.419 63.100 0.521 0.000 0.795 138 P CB 0.118 32.042 31.700 0.374 0.000 1.022 139 N N -2.738 116.142 118.700 0.300 0.000 2.805 139 N HA -0.144 4.596 4.740 -0.000 0.000 0.216 139 N C -0.108 175.506 175.510 0.173 0.000 0.930 139 N CA 1.567 54.728 53.050 0.185 0.000 1.376 139 N CB -2.214 36.349 38.487 0.126 0.000 0.939 139 N HN 0.506 nan 8.380 nan 0.000 0.583 140 D N 1.510 122.016 120.400 0.177 0.000 2.406 140 D HA 0.231 4.871 4.640 -0.000 0.000 0.234 140 D C 0.842 177.235 176.300 0.155 0.000 1.196 140 D CA 0.293 54.371 54.000 0.129 0.000 0.881 140 D CB 0.808 41.654 40.800 0.077 0.000 1.205 140 D HN 0.271 nan 8.370 nan 0.000 0.453 141 V N -1.327 118.652 119.914 0.109 0.000 2.409 141 V HA 0.395 4.515 4.120 -0.000 0.000 0.291 141 V C -0.038 176.116 176.094 0.101 0.000 1.020 141 V CA -0.989 61.377 62.300 0.111 0.000 0.848 141 V CB 1.666 33.537 31.823 0.081 0.000 0.990 141 V HN 0.198 nan 8.190 nan 0.000 0.430 142 V N 5.383 125.387 119.914 0.150 0.000 2.222 142 V HA 0.334 4.454 4.120 -0.000 0.000 0.253 142 V C 1.077 177.277 176.094 0.177 0.000 1.210 142 V CA 0.534 62.933 62.300 0.165 0.000 1.079 142 V CB -0.185 31.791 31.823 0.254 0.000 1.265 142 V HN 1.164 nan 8.190 nan 0.000 0.494 143 S N 5.285 121.014 115.700 0.047 0.000 2.671 143 S HA 0.752 5.222 4.470 -0.000 0.000 0.272 143 S C -0.317 174.172 174.600 -0.186 0.000 1.174 143 S CA -0.677 57.502 58.200 -0.035 0.000 1.004 143 S CB 1.526 64.710 63.200 -0.027 0.000 1.077 143 S HN 0.361 nan 8.310 nan 0.000 0.553 144 I N 0.289 120.713 120.570 -0.242 0.000 2.689 144 I HA 0.412 4.582 4.170 -0.000 0.000 0.299 144 I C -0.139 175.881 176.117 -0.161 0.000 1.059 144 I CA -1.175 59.952 61.300 -0.288 0.000 1.055 144 I CB 1.796 39.523 38.000 -0.455 0.000 1.243 144 I HN 0.474 nan 8.210 nan 0.000 0.425 145 R N 3.002 123.426 120.500 -0.127 0.000 2.538 145 R HA -0.024 4.316 4.340 -0.000 0.000 0.282 145 R C 0.774 177.029 176.300 -0.074 0.000 1.009 145 R CA 0.053 56.105 56.100 -0.080 0.000 1.063 145 R CB 0.138 30.402 30.300 -0.059 0.000 0.945 145 R HN 0.592 nan 8.270 nan 0.000 0.414 146 E N 2.317 122.484 120.200 -0.055 0.000 2.333 146 E HA -0.244 4.106 4.350 -0.000 0.000 0.200 146 E C 0.890 177.467 176.600 -0.039 0.000 1.010 146 E CA 1.597 57.970 56.400 -0.044 0.000 0.841 146 E CB -0.142 29.539 29.700 -0.031 0.000 0.757 146 E HN 0.527 nan 8.360 nan 0.000 0.508 147 K N -0.689 119.689 120.400 -0.037 0.000 2.372 147 K HA 0.465 4.785 4.320 -0.000 0.000 0.200 147 K C 1.270 177.850 176.600 -0.034 0.000 1.022 147 K CA 0.551 56.820 56.287 -0.029 0.000 1.125 147 K CB 0.693 33.181 32.500 -0.019 0.000 0.855 147 K HN 0.095 nan 8.250 nan 0.000 0.524 148 A N 1.889 124.678 122.820 -0.051 0.000 1.997 148 A HA 0.034 4.354 4.320 -0.000 0.000 0.198 148 A C 1.578 179.116 177.584 -0.075 0.000 1.449 148 A CA 0.065 52.066 52.037 -0.061 0.000 0.908 148 A CB -0.114 18.840 19.000 -0.077 0.000 0.984 148 A HN 0.319 nan 8.150 nan 0.000 0.487 149 K N -0.186 120.158 120.400 -0.095 0.000 2.442 149 K HA -0.124 4.196 4.320 -0.000 0.000 0.200 149 K C 0.587 177.157 176.600 -0.050 0.000 1.045 149 K CA 1.540 57.770 56.287 -0.095 0.000 0.937 149 K CB -0.237 32.206 32.500 -0.096 0.000 0.757 149 K HN 0.122 nan 8.250 nan 0.000 0.474 150 K N 1.983 122.359 120.400 -0.039 0.000 2.526 150 K HA 0.200 4.520 4.320 -0.000 0.000 0.214 150 K C -1.259 175.329 176.600 -0.020 0.000 1.088 150 K CA -0.235 56.037 56.287 -0.024 0.000 1.058 150 K CB 0.368 32.856 32.500 -0.020 0.000 1.653 150 K HN 0.248 nan 8.250 nan 0.000 0.521 151 Q N -0.689 119.100 119.800 -0.018 0.000 2.831 151 Q HA 0.266 4.606 4.340 -0.000 0.000 0.322 151 Q C 0.135 176.131 176.000 -0.007 0.000 0.923 151 Q CA -0.666 55.128 55.803 -0.014 0.000 0.767 151 Q CB 1.314 30.040 28.738 -0.021 0.000 1.469 151 Q HN 0.279 nan 8.270 nan 0.000 0.496 152 S N 0.139 115.836 115.700 -0.005 0.000 2.341 152 S HA -0.118 4.352 4.470 -0.000 0.000 0.216 152 S C 1.794 176.397 174.600 0.005 0.000 1.034 152 S CA 1.580 59.780 58.200 -0.000 0.000 0.964 152 S CB -0.116 63.083 63.200 -0.001 0.000 0.882 152 S HN 0.627 nan 8.310 nan 0.000 0.469 153 R N 1.738 122.240 120.500 0.004 0.000 2.096 153 R HA -0.093 4.247 4.340 -0.000 0.000 0.240 153 R C 2.168 178.484 176.300 0.027 0.000 1.139 153 R CA 2.100 58.208 56.100 0.013 0.000 0.952 153 R CB -1.893 28.410 30.300 0.006 0.000 0.854 153 R HN 0.431 nan 8.270 nan 0.000 0.436 154 V N 1.017 120.943 119.914 0.020 0.000 2.277 154 V HA -0.383 3.737 4.120 -0.000 0.000 0.253 154 V C 2.446 178.582 176.094 0.071 0.000 1.067 154 V CA 2.447 64.772 62.300 0.041 0.000 1.047 154 V CB -1.016 30.804 31.823 -0.006 0.000 0.649 154 V HN 0.678 nan 8.190 nan 0.000 0.447 155 K N 1.868 122.293 120.400 0.041 0.000 2.067 155 K HA 0.218 4.538 4.320 -0.000 0.000 0.203 155 K C 2.338 178.953 176.600 0.024 0.000 1.048 155 K CA 1.277 57.586 56.287 0.037 0.000 0.954 155 K CB -0.790 31.722 32.500 0.020 0.000 0.737 155 K HN 0.438 nan 8.250 nan 0.000 0.444 156 A N 1.881 124.713 122.820 0.019 0.000 1.958 156 A HA -0.189 4.131 4.320 -0.000 0.000 0.221 156 A C 2.480 180.070 177.584 0.009 0.000 1.178 156 A CA 2.224 54.269 52.037 0.012 0.000 0.642 156 A CB -0.918 18.091 19.000 0.014 0.000 0.816 156 A HN 0.560 nan 8.150 nan 0.000 0.453 157 A N -0.423 122.409 122.820 0.020 0.000 1.840 157 A HA 0.057 4.377 4.320 -0.000 0.000 0.214 157 A C 2.017 179.577 177.584 -0.040 0.000 1.198 157 A CA 1.313 53.353 52.037 0.004 0.000 0.608 157 A CB -0.735 18.289 19.000 0.040 0.000 0.839 157 A HN 0.460 nan 8.150 nan 0.000 0.443 158 L N 0.054 121.269 121.223 -0.013 0.000 2.450 158 L HA -0.225 4.115 4.340 -0.000 0.000 0.225 158 L C 2.381 179.211 176.870 -0.067 0.000 1.145 158 L CA 1.437 56.241 54.840 -0.060 0.000 0.801 158 L CB -0.442 41.625 42.059 0.012 0.000 0.924 158 L HN 0.642 nan 8.230 nan 0.000 0.447 159 E N 0.962 121.137 120.200 -0.041 0.000 1.999 159 E HA -0.200 4.150 4.350 -0.000 0.000 0.194 159 E C 1.959 178.526 176.600 -0.054 0.000 0.995 159 E CA 1.226 57.604 56.400 -0.038 0.000 0.825 159 E CB -0.046 29.642 29.700 -0.020 0.000 0.777 159 E HN 0.405 nan 8.360 nan 0.000 0.459 160 L N -0.096 121.096 121.223 -0.051 0.000 2.642 160 L HA 0.052 4.392 4.340 -0.000 0.000 0.236 160 L C 2.063 178.876 176.870 -0.095 0.000 1.169 160 L CA 1.306 56.113 54.840 -0.055 0.000 0.851 160 L CB -2.086 39.955 42.059 -0.031 0.000 0.968 160 L HN 0.132 nan 8.230 nan 0.000 0.453 161 A N 1.447 124.188 122.820 -0.130 0.000 1.908 161 A HA -0.213 4.107 4.320 -0.000 0.000 0.218 161 A C 2.377 179.870 177.584 -0.150 0.000 1.181 161 A CA 1.789 53.714 52.037 -0.187 0.000 0.627 161 A CB -0.403 18.468 19.000 -0.216 0.000 0.818 161 A HN 0.612 nan 8.150 nan 0.000 0.445 162 E N 0.377 120.510 120.200 -0.111 0.000 2.250 162 E HA -0.115 4.234 4.350 -0.000 0.000 0.192 162 E C 1.241 177.801 176.600 -0.068 0.000 0.986 162 E CA 0.825 57.171 56.400 -0.090 0.000 0.849 162 E CB -0.425 29.231 29.700 -0.073 0.000 0.797 162 E HN 0.756 nan 8.360 nan 0.000 0.482 163 Q N 0.588 120.353 119.800 -0.058 0.000 2.387 163 Q HA 0.105 4.445 4.340 -0.000 0.000 0.211 163 Q C 0.179 176.159 176.000 -0.032 0.000 0.952 163 Q CA 0.247 56.028 55.803 -0.037 0.000 0.957 163 Q CB 0.124 28.847 28.738 -0.026 0.000 1.002 163 Q HN -0.060 nan 8.270 nan 0.000 0.502 164 R N 0.469 120.937 120.500 -0.054 0.000 2.707 164 R HA 0.145 4.485 4.340 -0.000 0.000 0.272 164 R C -1.398 174.859 176.300 -0.072 0.000 1.011 164 R CA -0.671 55.400 56.100 -0.049 0.000 0.893 164 R CB 1.214 31.475 30.300 -0.066 0.000 1.233 164 R HN 0.038 nan 8.270 nan 0.000 0.464 165 E N 2.207 122.374 120.200 -0.054 0.000 2.534 165 E HA -0.065 4.285 4.350 -0.000 0.000 0.264 165 E C -0.539 175.992 176.600 -0.115 0.000 0.981 165 E CA 0.407 56.768 56.400 -0.065 0.000 0.948 165 E CB 0.612 30.291 29.700 -0.036 0.000 0.934 165 E HN 0.188 nan 8.360 nan 0.000 0.459 166 K N 4.108 124.435 120.400 -0.122 0.000 2.090 166 K HA 0.312 4.632 4.320 -0.000 0.000 0.250 166 K C -1.751 174.715 176.600 -0.222 0.000 1.004 166 K CA -1.532 54.650 56.287 -0.175 0.000 0.919 166 K CB 0.511 32.919 32.500 -0.153 0.000 1.045 166 K HN 0.554 nan 8.250 nan 0.000 0.471 167 P HA 0.240 nan 4.420 nan 0.000 0.339 167 P C 0.042 177.086 177.300 -0.426 0.000 1.376 167 P CA 0.377 63.142 63.100 -0.558 0.000 0.797 167 P CB 0.478 31.700 31.700 -0.796 0.000 1.872 168 T N -6.627 107.593 114.554 -0.558 0.000 3.351 168 T HA 0.018 4.368 4.350 -0.000 0.000 0.267 168 T C 0.545 175.174 174.700 -0.118 0.000 0.841 168 T CA -0.101 61.878 62.100 -0.202 0.000 0.827 168 T CB -0.901 67.986 68.868 0.033 0.000 1.230 168 T HN 0.587 nan 8.240 nan 0.000 0.696 169 W N 3.681 124.873 121.300 -0.180 0.000 3.067 169 W HA 0.772 5.432 4.660 -0.000 0.000 0.417 169 W C -0.544 175.753 176.519 -0.370 0.000 1.029 169 W CA -1.100 56.087 57.345 -0.264 0.000 1.992 169 W CB -0.168 29.101 29.460 -0.319 0.000 1.122 169 W HN 0.293 nan 8.180 nan 0.000 0.681 170 L N -1.750 119.146 121.223 -0.545 0.000 2.556 170 L HA 0.619 4.959 4.340 -0.000 0.000 0.257 170 L C -0.971 175.729 176.870 -0.283 0.000 0.955 170 L CA -1.870 52.724 54.840 -0.410 0.000 0.850 170 L CB 1.603 43.354 42.059 -0.513 0.000 1.398 170 L HN -0.019 nan 8.230 nan 0.000 0.412 171 E N 1.538 121.643 120.200 -0.158 0.000 2.149 171 E HA 0.505 4.855 4.350 -0.000 0.000 0.255 171 E C -1.143 175.399 176.600 -0.097 0.000 0.888 171 E CA -0.793 55.535 56.400 -0.120 0.000 0.742 171 E CB 2.638 32.298 29.700 -0.067 0.000 1.164 171 E HN 0.507 nan 8.360 nan 0.000 0.422 172 V N 3.312 123.142 119.914 -0.141 0.000 2.407 172 V HA 0.199 4.319 4.120 -0.000 0.000 0.278 172 V C -0.750 175.293 176.094 -0.084 0.000 1.037 172 V CA -0.274 61.947 62.300 -0.133 0.000 0.900 172 V CB 1.416 33.082 31.823 -0.261 0.000 0.983 172 V HN 0.650 nan 8.190 nan 0.000 0.459 173 D N 5.421 125.810 120.400 -0.018 0.000 2.453 173 D HA 0.453 5.093 4.640 -0.000 0.000 0.238 173 D C 0.620 176.948 176.300 0.046 0.000 1.088 173 D CA 0.107 54.108 54.000 0.003 0.000 0.854 173 D CB 2.088 42.897 40.800 0.014 0.000 1.076 173 D HN 0.643 nan 8.370 nan 0.000 0.533 174 A N 2.899 125.734 122.820 0.026 0.000 2.066 174 A HA 0.047 4.367 4.320 -0.000 0.000 0.218 174 A C 1.943 179.558 177.584 0.052 0.000 1.157 174 A CA 1.347 53.422 52.037 0.064 0.000 0.670 174 A CB -0.262 18.754 19.000 0.026 0.000 0.804 174 A HN 0.602 nan 8.150 nan 0.000 0.453 175 G N -0.536 108.280 108.800 0.028 0.000 2.509 175 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.218 175 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.218 175 G C 1.306 176.220 174.900 0.022 0.000 1.124 175 G CA 0.948 46.059 45.100 0.019 0.000 0.776 175 G HN 0.582 nan 8.290 nan 0.000 0.547 176 K N -0.783 119.638 120.400 0.035 0.000 2.517 176 K HA 0.227 4.547 4.320 -0.000 0.000 0.210 176 K C 0.444 177.068 176.600 0.040 0.000 1.166 176 K CA -0.456 55.848 56.287 0.029 0.000 1.030 176 K CB 0.688 33.203 32.500 0.025 0.000 0.974 176 K HN 0.011 nan 8.250 nan 0.000 0.585 177 M N 0.828 120.477 119.600 0.081 0.000 2.461 177 M HA -0.192 4.288 4.480 -0.000 0.000 0.203 177 M C -0.701 175.687 176.300 0.146 0.000 0.428 177 M CA 1.296 56.662 55.300 0.110 0.000 0.509 177 M CB -2.666 29.905 32.600 -0.048 0.000 1.851 177 M HN 0.229 nan 8.290 nan 0.000 0.834 178 E N -0.726 119.589 120.200 0.192 0.000 2.264 178 E HA 0.811 5.161 4.350 -0.000 0.000 0.260 178 E C 0.760 177.496 176.600 0.226 0.000 0.961 178 E CA -0.361 56.145 56.400 0.178 0.000 0.834 178 E CB 2.002 31.756 29.700 0.090 0.000 1.230 178 E HN 0.396 nan 8.360 nan 0.000 0.412 179 G N 0.940 109.852 108.800 0.186 0.000 2.564 179 G HA2 0.237 4.197 3.960 -0.000 0.000 0.282 179 G HA3 0.237 4.197 3.960 -0.000 0.000 0.282 179 G C -0.743 174.232 174.900 0.125 0.000 1.469 179 G CA -0.475 44.703 45.100 0.129 0.000 1.185 179 G HN 0.286 nan 8.290 nan 0.000 0.585 180 T N 1.594 116.196 114.554 0.079 0.000 2.884 180 T HA 0.236 4.586 4.350 -0.000 0.000 0.298 180 T C -0.445 174.340 174.700 0.141 0.000 0.998 180 T CA 0.215 62.378 62.100 0.105 0.000 1.124 180 T CB 1.250 70.150 68.868 0.054 0.000 0.931 180 T HN 0.328 nan 8.240 nan 0.000 0.531 181 F N 3.696 123.688 119.950 0.070 0.000 2.387 181 F HA 0.328 4.855 4.527 0.000 0.000 0.332 181 F C 1.308 177.188 175.800 0.134 0.000 1.174 181 F CA -0.913 57.161 58.000 0.122 0.000 1.257 181 F CB -0.194 38.899 39.000 0.154 0.000 1.569 181 F HN 0.550 nan 8.300 nan 0.000 0.554 182 K N 1.781 122.167 120.400 -0.023 0.000 1.988 182 K HA -0.234 4.086 4.320 -0.000 0.000 0.231 182 K C 0.323 176.956 176.600 0.055 0.000 1.044 182 K CA 2.155 58.448 56.287 0.009 0.000 1.013 182 K CB -0.078 32.401 32.500 -0.035 0.000 0.736 182 K HN 0.496 nan 8.250 nan 0.000 0.446 183 R N -0.509 119.978 120.500 -0.022 0.000 2.870 183 R HA 0.344 4.684 4.340 -0.000 0.000 0.262 183 R C -1.217 175.047 176.300 -0.060 0.000 1.112 183 R CA -1.089 55.039 56.100 0.047 0.000 0.976 183 R CB 0.226 30.557 30.300 0.052 0.000 1.261 183 R HN -0.246 nan 8.270 nan 0.000 0.453 184 K N 1.999 122.409 120.400 0.015 0.000 2.485 184 K HA 0.138 4.458 4.320 -0.000 0.000 0.277 184 K C -1.970 174.368 176.600 -0.436 0.000 0.990 184 K CA -1.206 55.014 56.287 -0.111 0.000 0.994 184 K CB 0.193 32.666 32.500 -0.044 0.000 0.906 184 K HN 0.552 nan 8.250 nan 0.000 0.488 185 P HA 0.044 nan 4.420 nan 0.000 0.273 185 P C 0.020 176.963 177.300 -0.595 0.000 1.319 185 P CA -0.140 62.116 63.100 -1.407 0.000 0.885 185 P CB 0.520 30.928 31.700 -2.153 0.000 1.015 186 E N 2.950 122.964 120.200 -0.308 0.000 2.436 186 E HA -0.100 4.250 4.350 -0.000 0.000 0.262 186 E C 1.466 177.990 176.600 -0.127 0.000 1.063 186 E CA 0.142 56.453 56.400 -0.148 0.000 0.944 186 E CB 0.695 30.363 29.700 -0.053 0.000 0.950 186 E HN 0.300 nan 8.360 nan 0.000 0.444 187 R N 2.330 122.781 120.500 -0.081 0.000 2.122 187 R HA -0.259 4.081 4.340 -0.000 0.000 0.236 187 R C 2.204 178.491 176.300 -0.022 0.000 1.129 187 R CA 2.942 59.011 56.100 -0.051 0.000 0.925 187 R CB -0.873 29.407 30.300 -0.033 0.000 0.850 187 R HN 0.681 nan 8.270 nan 0.000 0.431 188 S N 1.020 116.716 115.700 -0.006 0.000 2.427 188 S HA -0.261 4.209 4.470 -0.000 0.000 0.231 188 S C 1.321 175.948 174.600 0.044 0.000 1.045 188 S CA 1.676 59.886 58.200 0.017 0.000 1.154 188 S CB -1.369 61.841 63.200 0.017 0.000 1.093 188 S HN 0.687 nan 8.310 nan 0.000 0.422 189 D N 0.881 121.322 120.400 0.069 0.000 2.387 189 D HA 0.169 4.809 4.640 -0.000 0.000 0.257 189 D C 0.928 177.354 176.300 0.210 0.000 1.198 189 D CA 0.281 54.371 54.000 0.150 0.000 0.945 189 D CB -0.133 40.801 40.800 0.224 0.000 0.907 189 D HN 0.511 nan 8.370 nan 0.000 0.518 190 L N -0.840 120.441 121.223 0.097 0.000 3.048 190 L HA 0.083 4.423 4.340 -0.000 0.000 0.278 190 L C 0.520 177.437 176.870 0.079 0.000 1.057 190 L CA 0.087 54.979 54.840 0.085 0.000 1.073 190 L CB 0.100 42.117 42.059 -0.071 0.000 1.802 190 L HN 0.096 nan 8.230 nan 0.000 0.562 191 S N 0.846 116.577 115.700 0.051 0.000 2.687 191 S HA 0.562 5.032 4.470 -0.000 0.000 0.248 191 S C 0.232 174.873 174.600 0.069 0.000 1.390 191 S CA 0.090 58.320 58.200 0.050 0.000 0.963 191 S CB 1.188 64.405 63.200 0.029 0.000 0.957 191 S HN 0.549 nan 8.310 nan 0.000 0.584 192 A N -0.451 122.405 122.820 0.061 0.000 3.828 192 A HA 0.409 4.729 4.320 -0.000 0.000 0.260 192 A C -1.017 176.598 177.584 0.051 0.000 0.983 192 A CA -0.266 51.812 52.037 0.067 0.000 0.549 192 A CB -0.654 18.405 19.000 0.100 0.000 1.718 192 A HN 0.623 nan 8.150 nan 0.000 0.841 193 D N 1.199 121.631 120.400 0.053 0.000 2.494 193 D HA 0.148 4.788 4.640 -0.000 0.000 0.249 193 D C -0.005 176.319 176.300 0.040 0.000 1.223 193 D CA 0.597 54.620 54.000 0.037 0.000 0.865 193 D CB -0.205 40.612 40.800 0.029 0.000 0.974 193 D HN 0.435 nan 8.370 nan 0.000 0.491 194 I N 0.208 120.807 120.570 0.049 0.000 2.307 194 I HA 0.140 4.310 4.170 -0.000 0.000 0.289 194 I C -0.484 175.667 176.117 0.057 0.000 1.021 194 I CA -0.555 60.777 61.300 0.053 0.000 1.224 194 I CB 0.416 38.455 38.000 0.065 0.000 1.376 194 I HN -0.282 nan 8.210 nan 0.000 0.470 195 N N 6.999 125.743 118.700 0.074 0.000 2.767 195 N HA 0.056 4.796 4.740 -0.000 0.000 0.238 195 N C 1.060 176.683 175.510 0.189 0.000 1.083 195 N CA -0.302 52.835 53.050 0.144 0.000 0.964 195 N CB 0.696 39.295 38.487 0.187 0.000 1.252 195 N HN 0.721 nan 8.380 nan 0.000 0.512 196 E N 2.077 122.376 120.200 0.165 0.000 2.028 196 E HA -0.307 4.043 4.350 -0.000 0.000 0.191 196 E C 1.557 178.264 176.600 0.178 0.000 0.988 196 E CA 1.129 57.612 56.400 0.138 0.000 0.799 196 E CB -0.403 29.357 29.700 0.100 0.000 0.755 196 E HN 0.641 nan 8.360 nan 0.000 0.447 197 H N 2.089 121.172 119.070 0.022 0.000 2.472 197 H HA -0.169 4.387 4.556 -0.000 0.000 0.296 197 H C 1.967 177.307 175.328 0.020 0.000 1.120 197 H CA 1.673 57.737 56.048 0.028 0.000 1.250 197 H CB -0.886 28.889 29.762 0.021 0.000 1.366 197 H HN 0.287 nan 8.280 nan 0.000 0.524 198 L N 0.406 121.359 121.223 -0.449 0.000 2.042 198 L HA -0.177 4.163 4.340 -0.000 0.000 0.210 198 L C 2.934 179.670 176.870 -0.222 0.000 1.076 198 L CA 1.726 56.299 54.840 -0.445 0.000 0.749 198 L CB -0.465 41.439 42.059 -0.258 0.000 0.893 198 L HN 0.348 nan 8.230 nan 0.000 0.432 199 I N -1.619 118.864 120.570 -0.146 0.000 2.252 199 I HA -0.148 4.022 4.170 -0.000 0.000 0.245 199 I C 2.415 178.410 176.117 -0.205 0.000 1.102 199 I CA 1.533 62.703 61.300 -0.216 0.000 1.385 199 I CB -1.220 36.678 38.000 -0.170 0.000 1.064 199 I HN 0.049 nan 8.210 nan 0.000 0.414 200 V N -0.490 119.429 119.914 0.009 0.000 2.828 200 V HA -0.211 3.909 4.120 -0.000 0.000 0.260 200 V C 2.036 178.197 176.094 0.113 0.000 1.101 200 V CA 2.075 64.518 62.300 0.238 0.000 1.123 200 V CB -1.318 30.665 31.823 0.267 0.000 0.704 200 V HN 0.641 nan 8.190 nan 0.000 0.493 201 E N 0.322 120.514 120.200 -0.014 0.000 2.102 201 E HA 0.027 4.377 4.350 -0.000 0.000 0.190 201 E C 2.035 178.619 176.600 -0.026 0.000 0.971 201 E CA 0.963 57.352 56.400 -0.018 0.000 0.821 201 E CB -0.207 29.447 29.700 -0.077 0.000 0.777 201 E HN 0.550 nan 8.360 nan 0.000 0.460 202 L N 0.579 121.748 121.223 -0.089 0.000 2.042 202 L HA -0.181 4.159 4.340 -0.000 0.000 0.210 202 L C 1.361 178.248 176.870 0.028 0.000 1.076 202 L CA 1.791 56.596 54.840 -0.058 0.000 0.749 202 L CB -0.595 41.356 42.059 -0.179 0.000 0.893 202 L HN 0.174 nan 8.230 nan 0.000 0.432 203 Y N -0.435 119.716 120.300 -0.248 0.000 2.706 203 Y HA 0.087 4.637 4.550 -0.000 0.000 0.362 203 Y C 0.864 176.630 175.900 -0.224 0.000 1.107 203 Y CA -0.232 57.625 58.100 -0.405 0.000 1.477 203 Y CB -0.114 37.675 38.460 -1.118 0.000 1.326 203 Y HN 0.280 nan 8.280 nan 0.000 0.499 204 S N -1.034 114.701 115.700 0.060 0.000 3.067 204 S HA 0.097 4.567 4.470 -0.000 0.000 0.253 204 S C 0.062 174.688 174.600 0.045 0.000 0.942 204 S CA -0.515 57.723 58.200 0.063 0.000 1.197 204 S CB 0.620 63.870 63.200 0.084 0.000 1.143 204 S HN 0.293 nan 8.310 nan 0.000 0.638 205 K N 0.000 120.428 120.400 0.047 0.000 2.780 205 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 205 K CA 0.000 56.307 56.287 0.034 0.000 0.838 205 K CB 0.000 32.531 32.500 0.052 0.000 1.064 205 K HN 0.000 nan 8.250 nan 0.000 0.543