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 2ns8_1_A DATA FIRST_RESID 3 DATA SEQUENCE RLDKSKVINS ALELLNEVGI EGLTTRKLAQ KLGVEQPTLY WHVKNKRALL DATA SEQUENCE DALAIEMLDR HHTHFSPLEG ESWQDFLRNN AKSFRNALLS HRDGAKVHLG DATA SEQUENCE TRPTEKQYET LENQLAFLTQ QGFSLENALY ALSAVGHFTL GSVLEDQEHQ DATA SEQUENCE VAKEERETPT TDSMPPLLRQ AIELFDHQGA EPAFLHGLES LIRGFEVQLT 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 3 R HA 0.000 nan 4.340 nan 0.000 0.208 3 R C 0.000 176.240 176.300 -0.100 0.000 0.893 3 R CA 0.000 55.892 56.100 -0.347 0.000 0.921 3 R CB 0.000 30.171 30.300 -0.215 0.000 0.687 4 L N 1.962 123.147 121.223 -0.063 0.000 2.072 4 L HA -0.094 4.246 4.340 0.000 0.000 0.205 4 L C 1.233 178.106 176.870 0.004 0.000 1.079 4 L CA 1.597 56.440 54.840 0.005 0.000 0.752 4 L CB -0.002 42.029 42.059 -0.048 0.000 0.906 4 L HN 0.531 nan 8.230 nan 0.000 0.436 5 D N -0.066 120.321 120.400 -0.021 0.000 2.144 5 D HA -0.159 4.481 4.640 0.000 0.000 0.199 5 D C 1.979 178.283 176.300 0.007 0.000 0.984 5 D CA 0.862 54.851 54.000 -0.019 0.000 0.834 5 D CB -0.033 40.746 40.800 -0.035 0.000 0.955 5 D HN 0.068 nan 8.370 nan 0.000 0.465 6 K N 0.420 120.839 120.400 0.032 0.000 2.519 6 K HA 0.001 4.321 4.320 0.000 0.000 0.196 6 K C 0.815 177.463 176.600 0.079 0.000 1.041 6 K CA 0.339 56.661 56.287 0.060 0.000 0.954 6 K CB -0.093 32.461 32.500 0.091 0.000 0.774 6 K HN 0.277 nan 8.250 nan 0.000 0.480 7 S N -0.121 115.620 115.700 0.069 0.000 2.751 7 S HA 0.319 4.789 4.470 0.000 0.000 0.310 7 S C 0.417 175.011 174.600 -0.011 0.000 1.128 7 S CA -0.930 57.303 58.200 0.055 0.000 0.931 7 S CB 1.870 65.111 63.200 0.068 0.000 1.177 7 S HN 0.154 nan 8.310 nan 0.000 0.530 8 K N 0.151 120.528 120.400 -0.039 0.000 2.410 8 K HA 0.307 4.627 4.320 0.000 0.000 0.200 8 K C 0.809 177.361 176.600 -0.079 0.000 1.023 8 K CA -0.011 56.249 56.287 -0.045 0.000 1.149 8 K CB -0.212 32.273 32.500 -0.025 0.000 0.859 8 K HN 0.300 nan 8.250 nan 0.000 0.514 9 V N 1.522 121.352 119.914 -0.141 0.000 2.295 9 V HA -0.266 3.854 4.120 0.000 0.000 0.246 9 V C 2.248 178.289 176.094 -0.089 0.000 1.049 9 V CA 1.368 63.574 62.300 -0.156 0.000 1.024 9 V CB -0.380 31.295 31.823 -0.246 0.000 0.648 9 V HN 0.375 nan 8.190 nan 0.000 0.447 10 I N 0.703 121.228 120.570 -0.076 0.000 2.127 10 I HA -0.254 3.917 4.170 0.000 0.000 0.241 10 I C 2.344 178.434 176.117 -0.046 0.000 1.075 10 I CA 2.010 63.273 61.300 -0.062 0.000 1.334 10 I CB -1.773 36.193 38.000 -0.056 0.000 1.040 10 I HN 0.414 nan 8.210 nan 0.000 0.405 11 N N 0.700 119.382 118.700 -0.031 0.000 2.069 11 N HA -0.154 4.586 4.740 0.000 0.000 0.191 11 N C 1.948 177.459 175.510 0.001 0.000 1.031 11 N CA 1.923 54.970 53.050 -0.006 0.000 0.852 11 N CB 0.002 38.488 38.487 -0.001 0.000 1.018 11 N HN 0.193 nan 8.380 nan 0.000 0.423 12 S N -0.323 115.368 115.700 -0.014 0.000 2.368 12 S HA 0.002 4.473 4.470 0.000 0.000 0.224 12 S C 2.014 176.610 174.600 -0.006 0.000 1.029 12 S CA 0.898 59.094 58.200 -0.008 0.000 0.988 12 S CB -0.496 62.692 63.200 -0.020 0.000 0.838 12 S HN 0.566 nan 8.310 nan 0.000 0.462 13 A N 1.611 124.417 122.820 -0.023 0.000 1.933 13 A HA -0.048 4.272 4.320 0.000 0.000 0.218 13 A C 1.985 179.559 177.584 -0.017 0.000 1.175 13 A CA 1.115 53.137 52.037 -0.025 0.000 0.628 13 A CB -0.626 18.347 19.000 -0.045 0.000 0.814 13 A HN 0.356 nan 8.150 nan 0.000 0.444 14 L N 0.080 121.291 121.223 -0.019 0.000 2.042 14 L HA -0.175 4.165 4.340 0.000 0.000 0.210 14 L C 2.367 179.308 176.870 0.118 0.000 1.076 14 L CA 2.111 56.952 54.840 0.002 0.000 0.749 14 L CB -1.352 40.707 42.059 -0.000 0.000 0.893 14 L HN 0.516 nan 8.230 nan 0.000 0.432 15 E N -1.084 119.169 120.200 0.088 0.000 2.110 15 E HA -0.245 4.105 4.350 0.000 0.000 0.193 15 E C 2.117 178.749 176.600 0.052 0.000 0.988 15 E CA 0.863 57.308 56.400 0.075 0.000 0.804 15 E CB -0.185 29.543 29.700 0.046 0.000 0.745 15 E HN 0.221 nan 8.360 nan 0.000 0.458 16 L N 1.027 122.270 121.223 0.034 0.000 2.027 16 L HA -0.136 4.204 4.340 0.000 0.000 0.206 16 L C 2.190 179.076 176.870 0.026 0.000 1.074 16 L CA 1.238 56.090 54.840 0.021 0.000 0.745 16 L CB -0.570 41.494 42.059 0.009 0.000 0.898 16 L HN 0.146 nan 8.230 nan 0.000 0.433 17 L N 0.125 121.368 121.223 0.033 0.000 2.043 17 L HA -0.274 4.067 4.340 0.000 0.000 0.212 17 L C 2.221 179.124 176.870 0.055 0.000 1.075 17 L CA 1.907 56.769 54.840 0.037 0.000 0.752 17 L CB -1.149 40.929 42.059 0.032 0.000 0.891 17 L HN 0.387 nan 8.230 nan 0.000 0.432 18 N N 0.083 118.833 118.700 0.084 0.000 2.058 18 N HA -0.183 4.557 4.740 0.000 0.000 0.191 18 N C 1.728 177.250 175.510 0.019 0.000 1.037 18 N CA 1.792 54.870 53.050 0.048 0.000 0.848 18 N CB -0.299 38.207 38.487 0.033 0.000 1.021 18 N HN 0.541 nan 8.380 nan 0.000 0.422 19 E N -0.092 120.119 120.200 0.019 0.000 2.070 19 E HA -0.149 4.201 4.350 0.000 0.000 0.197 19 E C 1.480 178.083 176.600 0.005 0.000 1.004 19 E CA 1.755 58.160 56.400 0.009 0.000 0.805 19 E CB 0.093 29.799 29.700 0.009 0.000 0.744 19 E HN 0.398 nan 8.360 nan 0.000 0.451 20 V N -4.127 115.792 119.914 0.007 0.000 3.398 20 V HA 0.457 4.577 4.120 0.000 0.000 0.298 20 V C 0.641 176.735 176.094 0.001 0.000 1.496 20 V CA -0.005 62.297 62.300 0.003 0.000 1.044 20 V CB -0.013 31.812 31.823 0.003 0.000 0.880 20 V HN 0.271 nan 8.190 nan 0.000 0.443 21 G N 0.837 109.640 108.800 0.004 0.000 2.888 21 G HA2 -0.275 3.686 3.960 0.000 0.000 0.441 21 G HA3 -0.275 3.686 3.960 0.000 0.000 0.441 21 G C 0.402 175.300 174.900 -0.003 0.000 1.461 21 G CA 0.226 45.327 45.100 0.001 0.000 0.897 21 G HN 0.653 nan 8.290 nan 0.000 0.547 22 I N -0.200 120.365 120.570 -0.007 0.000 2.315 22 I HA -0.082 4.089 4.170 0.000 0.000 0.248 22 I C 2.515 178.626 176.117 -0.011 0.000 1.117 22 I CA 2.346 63.639 61.300 -0.012 0.000 1.404 22 I CB -0.121 37.869 38.000 -0.016 0.000 1.071 22 I HN 0.761 nan 8.210 nan 0.000 0.419 23 E N 0.676 120.870 120.200 -0.010 0.000 2.097 23 E HA -0.201 4.149 4.350 0.000 0.000 0.196 23 E C 1.845 178.442 176.600 -0.005 0.000 1.000 23 E CA 1.558 57.953 56.400 -0.008 0.000 0.804 23 E CB -0.458 29.237 29.700 -0.008 0.000 0.740 23 E HN 0.586 nan 8.360 nan 0.000 0.454 24 G N -0.634 108.164 108.800 -0.004 0.000 3.026 24 G HA2 -0.028 3.932 3.960 0.000 0.000 0.208 24 G HA3 -0.028 3.932 3.960 0.000 0.000 0.208 24 G C 0.213 175.113 174.900 -0.000 0.000 1.169 24 G CA -0.320 44.779 45.100 -0.001 0.000 0.788 24 G HN 0.102 nan 8.290 nan 0.000 0.533 25 L N 3.269 124.491 121.223 -0.002 0.000 2.536 25 L HA 0.326 4.666 4.340 0.000 0.000 0.242 25 L C 1.025 177.895 176.870 -0.000 0.000 1.280 25 L CA -0.273 54.565 54.840 -0.003 0.000 1.221 25 L CB -0.505 41.548 42.059 -0.010 0.000 1.449 25 L HN 0.124 nan 8.230 nan 0.000 0.405 26 T N -3.583 110.974 114.554 0.005 0.000 2.912 26 T HA 0.286 4.636 4.350 0.000 0.000 0.280 26 T C 1.519 176.229 174.700 0.017 0.000 0.989 26 T CA 0.018 62.124 62.100 0.011 0.000 0.995 26 T CB 1.101 69.976 68.868 0.011 0.000 1.077 26 T HN 0.449 nan 8.240 nan 0.000 0.531 27 T N -0.941 113.630 114.554 0.027 0.000 2.759 27 T HA -0.165 4.185 4.350 0.000 0.000 0.269 27 T C 1.927 176.648 174.700 0.035 0.000 1.042 27 T CA 0.890 63.014 62.100 0.040 0.000 1.140 27 T CB -0.438 68.463 68.868 0.057 0.000 0.864 27 T HN 0.634 nan 8.240 nan 0.000 0.455 28 R N 1.113 121.630 120.500 0.027 0.000 2.073 28 R HA -0.059 4.281 4.340 0.000 0.000 0.234 28 R C 2.414 178.726 176.300 0.019 0.000 1.134 28 R CA 1.576 57.690 56.100 0.023 0.000 0.952 28 R CB -0.087 30.223 30.300 0.017 0.000 0.850 28 R HN 0.348 nan 8.270 nan 0.000 0.433 29 K N 0.193 120.602 120.400 0.015 0.000 2.167 29 K HA -0.016 4.304 4.320 0.000 0.000 0.203 29 K C 1.900 178.506 176.600 0.011 0.000 1.052 29 K CA 0.596 56.889 56.287 0.011 0.000 0.956 29 K CB -0.115 32.390 32.500 0.008 0.000 0.735 29 K HN 0.129 nan 8.250 nan 0.000 0.451 30 L N 0.258 121.489 121.223 0.013 0.000 2.005 30 L HA -0.155 4.185 4.340 0.000 0.000 0.207 30 L C 2.233 179.113 176.870 0.016 0.000 1.072 30 L CA 1.459 56.305 54.840 0.010 0.000 0.744 30 L CB -0.617 41.447 42.059 0.009 0.000 0.895 30 L HN 0.254 nan 8.230 nan 0.000 0.433 31 A N -0.516 122.322 122.820 0.030 0.000 1.881 31 A HA -0.369 3.951 4.320 0.000 0.000 0.219 31 A C 2.177 179.777 177.584 0.026 0.000 1.215 31 A CA 2.403 54.462 52.037 0.038 0.000 0.648 31 A CB -1.049 17.978 19.000 0.045 0.000 0.832 31 A HN 0.598 nan 8.150 nan 0.000 0.455 32 Q N -0.290 119.522 119.800 0.020 0.000 1.956 32 Q HA -0.307 4.033 4.340 0.000 0.000 0.208 32 Q C 2.187 178.194 176.000 0.011 0.000 0.998 32 Q CA 2.689 58.501 55.803 0.015 0.000 0.855 32 Q CB -0.367 28.378 28.738 0.012 0.000 0.928 32 Q HN 0.628 nan 8.270 nan 0.000 0.418 33 K N 0.313 120.719 120.400 0.009 0.000 2.097 33 K HA -0.192 4.128 4.320 0.000 0.000 0.214 33 K C 2.129 178.731 176.600 0.003 0.000 1.052 33 K CA 1.990 58.280 56.287 0.005 0.000 0.932 33 K CB -0.607 31.895 32.500 0.003 0.000 0.716 33 K HN 0.338 nan 8.250 nan 0.000 0.455 34 L N -1.227 119.998 121.223 0.003 0.000 2.291 34 L HA 0.067 4.407 4.340 0.000 0.000 0.214 34 L C 1.316 178.191 176.870 0.009 0.000 1.120 34 L CA 0.662 55.502 54.840 -0.000 0.000 0.799 34 L CB -0.362 41.693 42.059 -0.006 0.000 0.925 34 L HN 0.707 nan 8.230 nan 0.000 0.446 35 G N 0.704 109.512 108.800 0.013 0.000 2.165 35 G HA2 -0.189 3.772 3.960 0.000 0.000 0.226 35 G HA3 -0.189 3.772 3.960 0.000 0.000 0.226 35 G C -0.043 174.870 174.900 0.021 0.000 1.035 35 G CA 0.132 45.240 45.100 0.015 0.000 0.744 35 G HN 0.331 nan 8.290 nan 0.000 0.501 36 V N -3.753 116.178 119.914 0.029 0.000 2.925 36 V HA 0.864 4.985 4.120 0.000 0.000 0.311 36 V C 0.105 176.226 176.094 0.044 0.000 1.104 36 V CA -1.387 60.937 62.300 0.041 0.000 0.954 36 V CB 1.912 33.774 31.823 0.065 0.000 1.022 36 V HN 0.302 nan 8.190 nan 0.000 0.427 37 E N 1.541 121.766 120.200 0.041 0.000 2.392 37 E HA 0.197 4.547 4.350 0.000 0.000 0.256 37 E C 0.641 177.280 176.600 0.065 0.000 1.145 37 E CA -0.197 56.227 56.400 0.041 0.000 0.929 37 E CB 0.875 30.590 29.700 0.025 0.000 0.998 37 E HN 0.773 nan 8.360 nan 0.000 0.442 38 Q N 0.394 120.230 119.800 0.060 0.000 2.170 38 Q HA -0.130 4.210 4.340 0.000 0.000 0.203 38 Q C -0.820 175.256 176.000 0.126 0.000 0.976 38 Q CA 1.348 57.203 55.803 0.087 0.000 0.858 38 Q CB -0.821 27.953 28.738 0.061 0.000 0.907 38 Q HN 0.407 nan 8.270 nan 0.000 0.433 39 P HA -0.109 nan 4.420 nan 0.000 0.217 39 P C 1.094 178.515 177.300 0.202 0.000 1.150 39 P CA 1.327 64.492 63.100 0.107 0.000 0.832 39 P CB -0.028 31.691 31.700 0.031 0.000 0.787 40 T N -0.190 114.462 114.554 0.164 0.000 2.821 40 T HA -0.095 4.255 4.350 0.000 0.000 0.267 40 T C 1.630 176.562 174.700 0.387 0.000 1.046 40 T CA 0.760 62.985 62.100 0.208 0.000 1.139 40 T CB -0.810 68.140 68.868 0.137 0.000 0.871 40 T HN -0.004 nan 8.240 nan 0.000 0.454 41 L N 0.547 121.964 121.223 0.323 0.000 2.083 41 L HA -0.016 4.324 4.340 0.000 0.000 0.209 41 L C 2.064 179.121 176.870 0.311 0.000 1.083 41 L CA 1.647 56.681 54.840 0.322 0.000 0.752 41 L CB -0.900 41.270 42.059 0.186 0.000 0.899 41 L HN 0.328 nan 8.230 nan 0.000 0.433 42 Y N -1.519 118.882 120.300 0.167 0.000 2.207 42 Y HA -0.315 4.235 4.550 0.000 0.000 0.287 42 Y C 2.264 178.251 175.900 0.145 0.000 1.156 42 Y CA 2.033 60.208 58.100 0.124 0.000 1.182 42 Y CB -0.557 37.961 38.460 0.097 0.000 0.979 42 Y HN 0.431 nan 8.280 nan 0.000 0.521 43 W N 0.527 121.895 121.300 0.114 0.000 2.402 43 W HA -0.194 4.466 4.660 0.000 0.000 0.286 43 W C 2.233 178.661 176.519 -0.151 0.000 1.221 43 W CA 2.252 59.571 57.345 -0.044 0.000 1.257 43 W CB -0.445 28.972 29.460 -0.071 0.000 1.120 43 W HN 0.137 nan 8.180 nan 0.000 0.551 44 H N -0.939 118.147 119.070 0.027 0.000 2.395 44 H HA 0.070 4.626 4.556 0.000 0.000 0.299 44 H C -0.171 175.011 175.328 -0.243 0.000 1.070 44 H CA 1.758 57.698 56.048 -0.179 0.000 1.356 44 H CB -0.304 29.475 29.762 0.029 0.000 1.401 44 H HN -0.117 nan 8.280 nan 0.000 0.524 45 V N 0.733 120.598 119.914 -0.082 0.000 2.737 45 V HA 0.124 4.244 4.120 0.000 0.000 0.298 45 V C 0.082 176.032 176.094 -0.241 0.000 1.163 45 V CA -0.824 61.390 62.300 -0.143 0.000 0.925 45 V CB 2.467 34.254 31.823 -0.060 0.000 1.037 45 V HN -0.102 nan 8.190 nan 0.000 0.433 46 K N 2.487 122.697 120.400 -0.318 0.000 2.167 46 K HA 0.112 4.432 4.320 0.000 0.000 0.203 46 K C 0.605 177.102 176.600 -0.171 0.000 1.052 46 K CA 1.416 57.445 56.287 -0.431 0.000 0.956 46 K CB -0.040 32.243 32.500 -0.361 0.000 0.735 46 K HN 1.007 nan 8.250 nan 0.000 0.451 47 N N -2.380 116.260 118.700 -0.101 0.000 2.934 47 N HA 0.165 4.905 4.740 0.000 0.000 0.253 47 N C -0.066 175.422 175.510 -0.036 0.000 1.466 47 N CA -0.866 52.162 53.050 -0.037 0.000 0.858 47 N CB 0.926 39.395 38.487 -0.030 0.000 1.459 47 N HN -0.250 nan 8.380 nan 0.000 0.532 48 K N -0.439 119.949 120.400 -0.019 0.000 2.057 48 K HA -0.065 4.256 4.320 0.000 0.000 0.206 48 K C 1.760 178.339 176.600 -0.036 0.000 1.050 48 K CA 1.006 57.280 56.287 -0.023 0.000 0.935 48 K CB -0.049 32.444 32.500 -0.013 0.000 0.715 48 K HN 0.516 nan 8.250 nan 0.000 0.439 49 R N 0.974 121.454 120.500 -0.034 0.000 2.096 49 R HA -0.140 4.200 4.340 0.000 0.000 0.240 49 R C 1.909 178.177 176.300 -0.054 0.000 1.139 49 R CA 2.013 58.090 56.100 -0.039 0.000 0.952 49 R CB -0.799 29.483 30.300 -0.030 0.000 0.854 49 R HN 0.244 nan 8.270 nan 0.000 0.436 50 A N 0.535 123.319 122.820 -0.060 0.000 1.908 50 A HA -0.142 4.178 4.320 0.000 0.000 0.218 50 A C 2.155 179.692 177.584 -0.078 0.000 1.181 50 A CA 1.613 53.605 52.037 -0.075 0.000 0.627 50 A CB -0.794 18.151 19.000 -0.092 0.000 0.818 50 A HN 0.422 nan 8.150 nan 0.000 0.445 51 L N -0.161 121.020 121.223 -0.070 0.000 1.994 51 L HA -0.125 4.215 4.340 0.000 0.000 0.208 51 L C 2.347 179.168 176.870 -0.083 0.000 1.071 51 L CA 1.753 56.551 54.840 -0.071 0.000 0.745 51 L CB -0.402 41.624 42.059 -0.055 0.000 0.892 51 L HN 0.415 nan 8.230 nan 0.000 0.431 52 L N -0.562 120.613 121.223 -0.080 0.000 2.042 52 L HA -0.252 4.088 4.340 0.000 0.000 0.210 52 L C 2.348 179.142 176.870 -0.126 0.000 1.076 52 L CA 1.443 56.223 54.840 -0.099 0.000 0.749 52 L CB -1.107 40.905 42.059 -0.080 0.000 0.893 52 L HN 0.348 nan 8.230 nan 0.000 0.432 53 D N 0.437 120.776 120.400 -0.103 0.000 2.126 53 D HA -0.225 4.415 4.640 0.000 0.000 0.190 53 D C 2.180 178.410 176.300 -0.117 0.000 1.001 53 D CA 1.856 55.793 54.000 -0.104 0.000 0.841 53 D CB -0.048 40.704 40.800 -0.079 0.000 0.949 53 D HN 0.375 nan 8.370 nan 0.000 0.446 54 A N 0.276 123.033 122.820 -0.106 0.000 1.929 54 A HA -0.092 4.229 4.320 0.000 0.000 0.216 54 A C 2.162 179.679 177.584 -0.113 0.000 1.176 54 A CA 0.681 52.658 52.037 -0.100 0.000 0.628 54 A CB -0.498 18.449 19.000 -0.089 0.000 0.816 54 A HN 0.111 nan 8.150 nan 0.000 0.444 55 L N -0.173 120.971 121.223 -0.131 0.000 2.042 55 L HA -0.148 4.192 4.340 0.000 0.000 0.210 55 L C 2.977 179.721 176.870 -0.210 0.000 1.076 55 L CA 1.896 56.641 54.840 -0.158 0.000 0.749 55 L CB -1.183 40.779 42.059 -0.162 0.000 0.893 55 L HN 0.408 nan 8.230 nan 0.000 0.432 56 A N -0.365 122.270 122.820 -0.309 0.000 1.865 56 A HA -0.228 4.093 4.320 0.000 0.000 0.217 56 A C 2.329 179.787 177.584 -0.210 0.000 1.191 56 A CA 2.120 53.802 52.037 -0.592 0.000 0.623 56 A CB -0.844 17.752 19.000 -0.673 0.000 0.826 56 A HN 0.383 nan 8.150 nan 0.000 0.444 57 I N -0.640 119.861 120.570 -0.115 0.000 2.163 57 I HA -0.268 3.902 4.170 0.000 0.000 0.243 57 I C 2.567 178.683 176.117 -0.001 0.000 1.085 57 I CA 1.892 63.175 61.300 -0.029 0.000 1.347 57 I CB -0.316 37.650 38.000 -0.056 0.000 1.044 57 I HN 0.461 nan 8.210 nan 0.000 0.408 58 E N 1.130 121.310 120.200 -0.034 0.000 2.110 58 E HA -0.224 4.126 4.350 0.000 0.000 0.193 58 E C 2.190 178.818 176.600 0.047 0.000 0.988 58 E CA 1.597 57.988 56.400 -0.015 0.000 0.804 58 E CB -0.177 29.497 29.700 -0.043 0.000 0.745 58 E HN 0.361 nan 8.360 nan 0.000 0.458 59 M N -0.344 119.301 119.600 0.076 0.000 2.132 59 M HA -0.104 4.376 4.480 0.000 0.000 0.263 59 M C 2.131 178.620 176.300 0.315 0.000 1.065 59 M CA 1.179 56.614 55.300 0.225 0.000 1.122 59 M CB -0.198 32.557 32.600 0.258 0.000 1.365 59 M HN 0.196 nan 8.290 nan 0.000 0.411 60 L N -0.272 121.136 121.223 0.307 0.000 2.083 60 L HA -0.237 4.104 4.340 0.000 0.000 0.209 60 L C 1.675 178.674 176.870 0.216 0.000 1.083 60 L CA 1.080 56.107 54.840 0.313 0.000 0.752 60 L CB -0.913 41.311 42.059 0.276 0.000 0.899 60 L HN 0.269 nan 8.230 nan 0.000 0.433 61 D N -0.258 120.201 120.400 0.100 0.000 2.219 61 D HA -0.104 4.536 4.640 0.000 0.000 0.205 61 D C 2.324 178.625 176.300 0.002 0.000 0.970 61 D CA 0.908 54.913 54.000 0.009 0.000 0.851 61 D CB 0.018 40.796 40.800 -0.036 0.000 0.943 61 D HN 0.205 nan 8.370 nan 0.000 0.488 62 R N -0.910 119.590 120.500 -0.000 0.000 2.140 62 R HA 0.104 4.444 4.340 0.000 0.000 0.213 62 R C 1.148 177.224 176.300 -0.373 0.000 1.059 62 R CA 0.750 56.723 56.100 -0.212 0.000 1.000 62 R CB 0.281 30.400 30.300 -0.302 0.000 0.910 62 R HN 0.321 nan 8.270 nan 0.000 0.455 63 H N -2.784 116.382 119.070 0.160 0.000 3.535 63 H HA 0.084 4.641 4.556 0.000 0.000 0.260 63 H C -0.316 175.156 175.328 0.239 0.000 1.173 63 H CA -0.049 56.099 56.048 0.167 0.000 1.168 63 H CB 0.692 30.544 29.762 0.150 0.000 1.568 63 H HN 0.067 nan 8.280 nan 0.000 0.602 64 H N 2.334 121.553 119.070 0.249 0.000 2.702 64 H HA 0.166 4.722 4.556 0.000 0.000 0.252 64 H C 0.879 176.403 175.328 0.327 0.000 1.493 64 H CA -0.342 55.866 56.048 0.267 0.000 1.273 64 H CB 0.193 30.113 29.762 0.264 0.000 1.537 64 H HN 0.119 nan 8.280 nan 0.000 0.547 65 T N -0.585 114.045 114.554 0.126 0.000 3.088 65 T HA -0.072 4.278 4.350 0.000 0.000 0.259 65 T C 0.929 175.533 174.700 -0.160 0.000 1.122 65 T CA 0.575 62.718 62.100 0.072 0.000 1.095 65 T CB -0.253 68.652 68.868 0.061 0.000 0.930 65 T HN 0.618 nan 8.240 nan 0.000 0.508 66 H N 0.725 119.620 119.070 -0.293 0.000 2.499 66 H HA 0.394 4.950 4.556 0.000 0.000 0.262 66 H C 0.664 175.791 175.328 -0.335 0.000 1.363 66 H CA -1.118 54.749 56.048 -0.302 0.000 1.072 66 H CB -0.550 29.145 29.762 -0.112 0.000 1.602 66 H HN 0.501 nan 8.280 nan 0.000 0.526 67 F N -0.913 118.857 119.950 -0.301 0.000 2.661 67 F HA 0.230 4.757 4.527 0.001 0.000 0.298 67 F C 0.177 176.065 175.800 0.147 0.000 1.137 67 F CA -0.277 57.633 58.000 -0.149 0.000 1.454 67 F CB 0.069 38.962 39.000 -0.179 0.000 1.103 67 F HN 0.053 nan 8.300 nan 0.000 0.577 68 S N -0.722 114.865 115.700 -0.188 0.000 2.579 68 S HA 0.563 5.033 4.470 0.000 0.000 0.272 68 S C -3.106 171.325 174.600 -0.280 0.000 1.141 68 S CA -1.769 56.354 58.200 -0.128 0.000 0.843 68 S CB 1.749 64.834 63.200 -0.192 0.000 1.122 68 S HN -0.171 nan 8.310 nan 0.000 0.468 69 P HA 0.289 nan 4.420 nan 0.000 0.271 69 P C -0.667 176.352 177.300 -0.469 0.000 1.218 69 P CA -0.367 62.267 63.100 -0.776 0.000 0.780 69 P CB 0.424 30.949 31.700 -1.958 0.000 0.901 70 L N 0.594 121.659 121.223 -0.263 0.000 2.416 70 L HA 0.315 4.655 4.340 0.000 0.000 0.263 70 L C 1.211 178.002 176.870 -0.131 0.000 1.065 70 L CA -0.994 53.732 54.840 -0.190 0.000 0.798 70 L CB 0.334 42.334 42.059 -0.099 0.000 1.267 70 L HN 0.424 nan 8.230 nan 0.000 0.467 71 E N 0.634 120.782 120.200 -0.087 0.000 2.614 71 E HA 0.018 4.369 4.350 0.000 0.000 0.245 71 E C 0.751 177.353 176.600 0.003 0.000 1.039 71 E CA 0.908 57.287 56.400 -0.035 0.000 0.948 71 E CB 0.055 29.737 29.700 -0.029 0.000 0.937 71 E HN 0.788 nan 8.360 nan 0.000 0.498 72 G N 3.968 112.794 108.800 0.043 0.000 2.195 72 G HA2 -0.319 3.641 3.960 0.000 0.000 0.246 72 G HA3 -0.319 3.641 3.960 0.000 0.000 0.246 72 G C 0.214 175.179 174.900 0.108 0.000 0.984 72 G CA 0.297 45.441 45.100 0.074 0.000 0.633 72 G HN 0.620 nan 8.290 nan 0.000 0.525 73 E N 1.538 121.805 120.200 0.112 0.000 2.373 73 E HA 0.493 4.843 4.350 0.000 0.000 0.267 73 E C 1.196 177.975 176.600 0.299 0.000 1.032 73 E CA 0.252 56.743 56.400 0.151 0.000 0.889 73 E CB 0.425 30.196 29.700 0.119 0.000 0.984 73 E HN 0.538 nan 8.360 nan 0.000 0.425 74 S N 4.448 120.287 115.700 0.231 0.000 2.614 74 S HA 0.041 4.511 4.470 0.000 0.000 0.265 74 S C 1.279 176.124 174.600 0.408 0.000 1.303 74 S CA -0.571 57.773 58.200 0.239 0.000 1.000 74 S CB 0.376 63.569 63.200 -0.011 0.000 0.935 74 S HN 0.833 nan 8.310 nan 0.000 0.551 75 W N 0.897 122.429 121.300 0.387 0.000 2.425 75 W HA -0.095 4.565 4.660 0.000 0.000 0.277 75 W C 1.100 177.843 176.519 0.373 0.000 1.231 75 W CA 0.888 58.519 57.345 0.477 0.000 1.248 75 W CB -1.230 28.364 29.460 0.223 0.000 1.117 75 W HN 0.665 nan 8.180 nan 0.000 0.568 76 Q N 1.396 120.743 119.800 -0.754 0.000 2.020 76 Q HA -0.174 4.166 4.340 0.000 0.000 0.202 76 Q C 1.853 177.735 176.000 -0.197 0.000 0.982 76 Q CA 2.445 57.831 55.803 -0.695 0.000 0.838 76 Q CB -0.653 27.590 28.738 -0.824 0.000 0.899 76 Q HN 0.082 nan 8.270 nan 0.000 0.423 77 D N -0.385 119.948 120.400 -0.111 0.000 2.218 77 D HA -0.137 4.503 4.640 0.000 0.000 0.204 77 D C 1.457 177.750 176.300 -0.012 0.000 0.976 77 D CA 0.627 54.599 54.000 -0.047 0.000 0.853 77 D CB -0.162 40.633 40.800 -0.008 0.000 0.939 77 D HN 0.171 nan 8.370 nan 0.000 0.481 78 F N 1.051 121.014 119.950 0.022 0.000 2.113 78 F HA -0.136 4.391 4.527 -0.000 0.000 0.297 78 F C 1.836 177.641 175.800 0.008 0.000 1.103 78 F CA 0.805 58.816 58.000 0.019 0.000 1.248 78 F CB -0.289 38.778 39.000 0.113 0.000 0.999 78 F HN -0.162 nan 8.300 nan 0.000 0.475 79 L N 0.954 122.042 121.223 -0.224 0.000 2.046 79 L HA -0.137 4.204 4.340 0.000 0.000 0.208 79 L C 2.583 179.324 176.870 -0.214 0.000 1.077 79 L CA 1.526 56.205 54.840 -0.267 0.000 0.747 79 L CB -1.354 40.742 42.059 0.061 0.000 0.896 79 L HN 0.130 nan 8.230 nan 0.000 0.432 80 R N -0.484 119.925 120.500 -0.153 0.000 2.082 80 R HA -0.170 4.170 4.340 0.000 0.000 0.234 80 R C 2.006 178.214 176.300 -0.154 0.000 1.136 80 R CA 1.618 57.646 56.100 -0.120 0.000 0.935 80 R CB -0.459 29.776 30.300 -0.109 0.000 0.842 80 R HN 0.464 nan 8.270 nan 0.000 0.430 81 N N 0.590 119.099 118.700 -0.318 0.000 2.188 81 N HA -0.172 4.568 4.740 0.000 0.000 0.184 81 N C 1.454 176.763 175.510 -0.335 0.000 1.018 81 N CA 0.863 53.645 53.050 -0.447 0.000 0.858 81 N CB -0.517 37.334 38.487 -1.059 0.000 0.989 81 N HN 0.362 nan 8.380 nan 0.000 0.426 82 N N 1.241 119.693 118.700 -0.413 0.000 2.106 82 N HA -0.094 4.646 4.740 0.000 0.000 0.188 82 N C 1.623 177.204 175.510 0.119 0.000 1.029 82 N CA 1.205 54.170 53.050 -0.142 0.000 0.848 82 N CB 0.085 38.235 38.487 -0.562 0.000 1.007 82 N HN 0.129 nan 8.380 nan 0.000 0.423 83 A N 1.189 124.057 122.820 0.081 0.000 1.877 83 A HA -0.151 4.169 4.320 0.000 0.000 0.216 83 A C 2.241 180.027 177.584 0.337 0.000 1.186 83 A CA 1.460 53.670 52.037 0.289 0.000 0.620 83 A CB -0.505 18.697 19.000 0.336 0.000 0.822 83 A HN 0.309 nan 8.150 nan 0.000 0.443 84 K N -0.569 119.991 120.400 0.266 0.000 2.057 84 K HA -0.105 4.215 4.320 0.000 0.000 0.207 84 K C 2.484 179.179 176.600 0.158 0.000 1.049 84 K CA 1.413 57.840 56.287 0.234 0.000 0.931 84 K CB -0.199 32.405 32.500 0.173 0.000 0.714 84 K HN 0.459 nan 8.250 nan 0.000 0.440 85 S N -0.155 115.678 115.700 0.221 0.000 2.383 85 S HA -0.134 4.336 4.470 0.000 0.000 0.227 85 S C 1.735 176.591 174.600 0.427 0.000 1.026 85 S CA 0.829 59.226 58.200 0.329 0.000 0.981 85 S CB -0.338 63.099 63.200 0.395 0.000 0.818 85 S HN 0.333 nan 8.310 nan 0.000 0.472 86 F N 2.895 122.913 119.950 0.113 0.000 2.102 86 F HA 0.060 4.587 4.527 0.000 0.000 0.298 86 F C 2.345 178.031 175.800 -0.190 0.000 1.105 86 F CA 1.708 59.577 58.000 -0.219 0.000 1.239 86 F CB -1.037 37.801 39.000 -0.270 0.000 0.991 86 F HN 0.186 nan 8.300 nan 0.000 0.474 87 R N 0.471 120.852 120.500 -0.199 0.000 2.094 87 R HA -0.228 4.112 4.340 0.000 0.000 0.239 87 R C 2.194 178.313 176.300 -0.302 0.000 1.137 87 R CA 2.048 57.892 56.100 -0.426 0.000 0.943 87 R CB -0.506 29.478 30.300 -0.526 0.000 0.850 87 R HN 0.268 nan 8.270 nan 0.000 0.433 88 N N 0.200 118.822 118.700 -0.131 0.000 2.094 88 N HA -0.203 4.537 4.740 0.000 0.000 0.191 88 N C 1.629 177.090 175.510 -0.081 0.000 1.023 88 N CA 1.675 54.681 53.050 -0.074 0.000 0.857 88 N CB -0.393 38.119 38.487 0.042 0.000 1.013 88 N HN 0.385 nan 8.380 nan 0.000 0.426 89 A N 1.478 124.295 122.820 -0.005 0.000 1.877 89 A HA -0.066 4.255 4.320 0.000 0.000 0.216 89 A C 2.428 179.933 177.584 -0.132 0.000 1.186 89 A CA 0.979 53.036 52.037 0.034 0.000 0.620 89 A CB -0.799 18.298 19.000 0.161 0.000 0.822 89 A HN 0.231 nan 8.150 nan 0.000 0.443 90 L N -0.822 120.194 121.223 -0.345 0.000 2.131 90 L HA -0.136 4.204 4.340 0.000 0.000 0.210 90 L C 2.219 178.958 176.870 -0.219 0.000 1.092 90 L CA 0.849 55.465 54.840 -0.373 0.000 0.759 90 L CB -0.490 41.208 42.059 -0.603 0.000 0.903 90 L HN 0.328 nan 8.230 nan 0.000 0.435 91 L N -0.503 120.585 121.223 -0.226 0.000 2.492 91 L HA -0.036 4.304 4.340 0.000 0.000 0.223 91 L C 2.635 179.406 176.870 -0.166 0.000 1.132 91 L CA 0.557 55.286 54.840 -0.185 0.000 0.850 91 L CB -0.279 41.662 42.059 -0.196 0.000 0.966 91 L HN 0.335 nan 8.230 nan 0.000 0.454 92 S N -1.903 113.683 115.700 -0.190 0.000 2.447 92 S HA -0.087 4.383 4.470 0.000 0.000 0.233 92 S C 0.532 174.938 174.600 -0.322 0.000 1.006 92 S CA 0.449 58.457 58.200 -0.321 0.000 0.957 92 S CB -0.247 62.545 63.200 -0.679 0.000 0.773 92 S HN 0.417 nan 8.310 nan 0.000 0.507 93 H N -0.004 118.981 119.070 -0.141 0.000 2.865 93 H HA 0.553 5.109 4.556 0.000 0.000 0.372 93 H C -0.287 175.001 175.328 -0.067 0.000 1.173 93 H CA -0.977 55.023 56.048 -0.080 0.000 1.147 93 H CB 0.968 30.706 29.762 -0.040 0.000 1.805 93 H HN -0.007 nan 8.280 nan 0.000 0.553 94 R N 1.170 121.704 120.500 0.056 0.000 2.585 94 R HA -0.083 4.257 4.340 0.000 0.000 0.275 94 R C -0.492 175.826 176.300 0.031 0.000 1.018 94 R CA 0.575 56.687 56.100 0.020 0.000 1.072 94 R CB 0.033 30.340 30.300 0.011 0.000 0.953 94 R HN 0.820 nan 8.270 nan 0.000 0.419 95 D N 1.964 122.362 120.400 -0.002 0.000 2.882 95 D HA -0.191 4.449 4.640 0.000 0.000 0.229 95 D C 1.061 177.363 176.300 0.003 0.000 1.167 95 D CA 1.298 55.291 54.000 -0.010 0.000 0.759 95 D CB -1.212 39.582 40.800 -0.009 0.000 1.088 95 D HN 0.883 nan 8.370 nan 0.000 0.425 96 G N 0.396 109.204 108.800 0.014 0.000 2.440 96 G HA2 -0.099 3.861 3.960 0.000 0.000 0.218 96 G HA3 -0.099 3.861 3.960 0.000 0.000 0.218 96 G C 1.731 176.673 174.900 0.070 0.000 1.154 96 G CA 1.587 46.719 45.100 0.053 0.000 0.767 96 G HN 0.573 nan 8.290 nan 0.000 0.552 97 A N 0.639 123.441 122.820 -0.030 0.000 1.930 97 A HA 0.031 4.351 4.320 0.000 0.000 0.217 97 A C 2.281 179.872 177.584 0.013 0.000 1.175 97 A CA 1.925 53.931 52.037 -0.051 0.000 0.627 97 A CB -0.352 18.567 19.000 -0.135 0.000 0.815 97 A HN 0.370 nan 8.150 nan 0.000 0.443 98 K N -0.425 119.972 120.400 -0.005 0.000 2.103 98 K HA -0.094 4.226 4.320 0.000 0.000 0.207 98 K C 1.805 178.407 176.600 0.004 0.000 1.048 98 K CA 1.413 57.698 56.287 -0.004 0.000 0.930 98 K CB -0.316 32.174 32.500 -0.017 0.000 0.716 98 K HN 0.319 nan 8.250 nan 0.000 0.444 99 V N 0.467 120.384 119.914 0.005 0.000 2.407 99 V HA -0.233 3.887 4.120 0.000 0.000 0.248 99 V C 1.605 177.646 176.094 -0.088 0.000 1.055 99 V CA 1.839 64.108 62.300 -0.051 0.000 1.049 99 V CB -0.549 31.222 31.823 -0.085 0.000 0.662 99 V HN 0.321 nan 8.190 nan 0.000 0.455 100 H N -1.225 117.832 119.070 -0.022 0.000 2.529 100 H HA 0.208 4.765 4.556 0.000 0.000 0.277 100 H C 0.928 176.268 175.328 0.021 0.000 0.999 100 H CA -0.089 55.968 56.048 0.014 0.000 1.256 100 H CB -0.121 29.670 29.762 0.048 0.000 1.402 100 H HN 0.253 nan 8.280 nan 0.000 0.566 101 L N 0.534 121.815 121.223 0.097 0.000 2.593 101 L HA -0.069 4.271 4.340 0.000 0.000 0.287 101 L C 1.181 178.078 176.870 0.046 0.000 1.243 101 L CA 0.788 55.665 54.840 0.063 0.000 0.890 101 L CB 0.236 42.315 42.059 0.034 0.000 1.134 101 L HN 0.618 nan 8.230 nan 0.000 0.502 102 G N 2.261 111.092 108.800 0.052 0.000 2.221 102 G HA2 -0.261 3.699 3.960 0.000 0.000 0.265 102 G HA3 -0.261 3.699 3.960 0.000 0.000 0.265 102 G C 0.329 175.246 174.900 0.030 0.000 1.041 102 G CA 0.322 45.446 45.100 0.040 0.000 0.807 102 G HN 0.614 nan 8.290 nan 0.000 0.502 103 T N 0.938 115.518 114.554 0.044 0.000 2.870 103 T HA 0.379 4.729 4.350 0.000 0.000 0.300 103 T C 0.688 175.407 174.700 0.031 0.000 0.989 103 T CA 0.097 62.217 62.100 0.033 0.000 1.139 103 T CB 0.854 69.768 68.868 0.078 0.000 0.920 103 T HN 0.282 nan 8.240 nan 0.000 0.537 104 R N 4.145 124.656 120.500 0.018 0.000 2.246 104 R HA 0.301 4.641 4.340 0.000 0.000 0.332 104 R C -2.561 173.758 176.300 0.031 0.000 0.974 104 R CA -2.019 54.099 56.100 0.030 0.000 0.837 104 R CB 1.135 31.448 30.300 0.021 0.000 1.145 104 R HN 0.446 nan 8.270 nan 0.000 0.467 105 P HA 0.008 nan 4.420 nan 0.000 0.265 105 P C -0.148 177.180 177.300 0.047 0.000 1.193 105 P CA 0.129 63.269 63.100 0.066 0.000 0.765 105 P CB 0.614 32.392 31.700 0.130 0.000 0.823 106 T N -1.386 113.127 114.554 -0.069 0.000 2.881 106 T HA 0.220 4.570 4.350 0.000 0.000 0.278 106 T C 1.123 175.491 174.700 -0.553 0.000 0.982 106 T CA -0.696 61.276 62.100 -0.213 0.000 0.989 106 T CB 0.918 69.680 68.868 -0.177 0.000 1.058 106 T HN 0.352 nan 8.240 nan 0.000 0.529 107 E N 0.430 120.150 120.200 -0.800 0.000 2.097 107 E HA -0.200 4.150 4.350 0.000 0.000 0.196 107 E C 2.013 178.242 176.600 -0.619 0.000 1.000 107 E CA 1.306 56.966 56.400 -1.234 0.000 0.804 107 E CB -0.206 29.108 29.700 -0.644 0.000 0.740 107 E HN 0.650 nan 8.360 nan 0.000 0.454 108 K N 0.569 120.766 120.400 -0.339 0.000 2.218 108 K HA -0.228 4.092 4.320 0.000 0.000 0.205 108 K C 1.940 178.454 176.600 -0.143 0.000 1.046 108 K CA 1.313 57.485 56.287 -0.191 0.000 0.933 108 K CB -0.117 32.294 32.500 -0.148 0.000 0.728 108 K HN 0.119 nan 8.250 nan 0.000 0.454 109 Q N -0.985 118.729 119.800 -0.144 0.000 2.408 109 Q HA 0.024 4.364 4.340 0.000 0.000 0.205 109 Q C 1.203 177.269 176.000 0.110 0.000 0.919 109 Q CA 0.264 56.051 55.803 -0.028 0.000 0.932 109 Q CB 0.198 28.931 28.738 -0.007 0.000 1.058 109 Q HN 0.254 nan 8.270 nan 0.000 0.517 110 Y N 1.080 121.370 120.300 -0.017 0.000 2.193 110 Y HA -0.249 4.302 4.550 0.000 0.000 0.285 110 Y C 2.052 177.951 175.900 -0.001 0.000 1.166 110 Y CA 1.314 59.410 58.100 -0.008 0.000 1.181 110 Y CB -0.445 38.009 38.460 -0.010 0.000 0.976 110 Y HN 0.276 nan 8.280 nan 0.000 0.520 111 E N -0.731 119.567 120.200 0.162 0.000 2.106 111 E HA -0.152 4.198 4.350 0.000 0.000 0.192 111 E C 2.060 178.710 176.600 0.084 0.000 0.984 111 E CA 1.680 58.136 56.400 0.095 0.000 0.806 111 E CB 0.049 29.786 29.700 0.062 0.000 0.750 111 E HN 0.350 nan 8.360 nan 0.000 0.458 112 T N 1.055 115.664 114.554 0.093 0.000 2.708 112 T HA -0.126 4.224 4.350 0.000 0.000 0.266 112 T C 1.832 176.600 174.700 0.114 0.000 1.037 112 T CA 1.016 63.190 62.100 0.123 0.000 1.146 112 T CB -0.188 68.762 68.868 0.136 0.000 0.865 112 T HN 0.134 nan 8.240 nan 0.000 0.435 113 L N 0.682 121.970 121.223 0.108 0.000 2.042 113 L HA -0.139 4.201 4.340 0.000 0.000 0.210 113 L C 2.759 179.657 176.870 0.047 0.000 1.076 113 L CA 1.442 56.331 54.840 0.082 0.000 0.749 113 L CB -0.531 41.573 42.059 0.076 0.000 0.893 113 L HN 0.248 nan 8.230 nan 0.000 0.432 114 E N 0.800 121.024 120.200 0.040 0.000 2.072 114 E HA -0.185 4.165 4.350 0.000 0.000 0.191 114 E C 1.800 178.410 176.600 0.016 0.000 0.985 114 E CA 1.586 57.995 56.400 0.014 0.000 0.801 114 E CB -0.081 29.629 29.700 0.017 0.000 0.750 114 E HN 0.461 nan 8.360 nan 0.000 0.452 115 N N -0.437 118.277 118.700 0.023 0.000 2.188 115 N HA -0.152 4.588 4.740 0.000 0.000 0.184 115 N C 1.836 177.342 175.510 -0.007 0.000 1.018 115 N CA 1.065 54.118 53.050 0.005 0.000 0.858 115 N CB -0.051 38.426 38.487 -0.016 0.000 0.989 115 N HN 0.212 nan 8.380 nan 0.000 0.426 116 Q N 0.826 120.621 119.800 -0.008 0.000 2.014 116 Q HA -0.158 4.182 4.340 0.000 0.000 0.207 116 Q C 2.172 178.198 176.000 0.043 0.000 0.993 116 Q CA 1.240 57.040 55.803 -0.004 0.000 0.850 116 Q CB -0.291 28.518 28.738 0.118 0.000 0.916 116 Q HN 0.415 nan 8.270 nan 0.000 0.417 117 L N 0.124 121.357 121.223 0.016 0.000 2.042 117 L HA -0.228 4.112 4.340 0.000 0.000 0.210 117 L C 2.538 179.397 176.870 -0.018 0.000 1.076 117 L CA 1.063 55.889 54.840 -0.023 0.000 0.749 117 L CB -0.695 41.341 42.059 -0.039 0.000 0.893 117 L HN 0.255 nan 8.230 nan 0.000 0.432 118 A N -0.206 122.619 122.820 0.009 0.000 1.930 118 A HA -0.248 4.072 4.320 0.000 0.000 0.217 118 A C 2.154 179.761 177.584 0.038 0.000 1.175 118 A CA 1.462 53.508 52.037 0.015 0.000 0.627 118 A CB -0.726 18.288 19.000 0.023 0.000 0.815 118 A HN 0.414 nan 8.150 nan 0.000 0.443 119 F N 0.700 120.596 119.950 -0.091 0.000 2.084 119 F HA -0.121 4.406 4.527 0.000 0.000 0.296 119 F C 1.891 177.667 175.800 -0.040 0.000 1.111 119 F CA 1.768 59.713 58.000 -0.091 0.000 1.224 119 F CB -0.455 38.426 39.000 -0.199 0.000 0.991 119 F HN 0.132 nan 8.300 nan 0.000 0.471 120 L N 0.251 121.370 121.223 -0.173 0.000 2.013 120 L HA -0.270 4.070 4.340 0.000 0.000 0.212 120 L C 2.619 179.404 176.870 -0.143 0.000 1.073 120 L CA 2.114 56.788 54.840 -0.277 0.000 0.753 120 L CB -1.414 40.437 42.059 -0.346 0.000 0.890 120 L HN 0.393 nan 8.230 nan 0.000 0.432 121 T N -3.594 110.902 114.554 -0.097 0.000 2.821 121 T HA -0.233 4.117 4.350 0.000 0.000 0.267 121 T C 1.789 176.448 174.700 -0.069 0.000 1.046 121 T CA 1.027 63.097 62.100 -0.050 0.000 1.139 121 T CB -0.338 68.503 68.868 -0.045 0.000 0.871 121 T HN 0.304 nan 8.240 nan 0.000 0.454 122 Q N 0.626 120.369 119.800 -0.094 0.000 2.135 122 Q HA -0.089 4.252 4.340 0.000 0.000 0.204 122 Q C 2.401 178.330 176.000 -0.118 0.000 0.981 122 Q CA 1.294 57.043 55.803 -0.090 0.000 0.856 122 Q CB -0.157 28.541 28.738 -0.067 0.000 0.902 122 Q HN 0.547 nan 8.270 nan 0.000 0.425 123 Q N -1.138 118.548 119.800 -0.190 0.000 2.482 123 Q HA 0.041 4.381 4.340 0.000 0.000 0.209 123 Q C 0.707 176.630 176.000 -0.129 0.000 0.961 123 Q CA 0.892 56.612 55.803 -0.138 0.000 0.945 123 Q CB 0.843 29.487 28.738 -0.157 0.000 1.012 123 Q HN 0.553 nan 8.270 nan 0.000 0.515 124 G N 0.783 109.514 108.800 -0.115 0.000 2.130 124 G HA2 -0.244 3.717 3.960 0.000 0.000 0.216 124 G HA3 -0.244 3.717 3.960 0.000 0.000 0.216 124 G C -0.271 174.483 174.900 -0.244 0.000 0.999 124 G CA -0.435 44.572 45.100 -0.154 0.000 0.686 124 G HN 0.245 nan 8.290 nan 0.000 0.515 125 F N 2.297 122.086 119.950 -0.269 0.000 2.399 125 F HA 0.528 5.055 4.527 0.000 0.000 0.342 125 F C 1.569 177.267 175.800 -0.171 0.000 1.106 125 F CA 0.243 58.091 58.000 -0.252 0.000 1.196 125 F CB 1.162 39.968 39.000 -0.323 0.000 1.163 125 F HN 0.302 nan 8.300 nan 0.000 0.547 126 S N 4.143 119.865 115.700 0.037 0.000 2.576 126 S HA 0.037 4.507 4.470 0.000 0.000 0.272 126 S C 1.202 175.795 174.600 -0.012 0.000 1.352 126 S CA -0.887 57.315 58.200 0.003 0.000 1.021 126 S CB 0.707 63.904 63.200 -0.006 0.000 0.887 126 S HN 0.794 nan 8.310 nan 0.000 0.542 127 L N 0.893 122.085 121.223 -0.052 0.000 2.012 127 L HA -0.160 4.180 4.340 0.000 0.000 0.210 127 L C 2.510 179.283 176.870 -0.162 0.000 1.073 127 L CA 2.786 57.570 54.840 -0.092 0.000 0.748 127 L CB -1.354 40.657 42.059 -0.080 0.000 0.891 127 L HN 1.122 nan 8.230 nan 0.000 0.431 128 E N -0.014 120.082 120.200 -0.174 0.000 2.049 128 E HA -0.284 4.066 4.350 0.000 0.000 0.198 128 E C 1.785 178.082 176.600 -0.506 0.000 1.007 128 E CA 1.893 58.090 56.400 -0.339 0.000 0.809 128 E CB -0.030 29.555 29.700 -0.191 0.000 0.749 128 E HN 0.509 nan 8.360 nan 0.000 0.450 129 N N 0.246 118.851 118.700 -0.158 0.000 2.270 129 N HA -0.076 4.664 4.740 0.000 0.000 0.181 129 N C 1.584 177.042 175.510 -0.087 0.000 1.016 129 N CA 1.085 54.162 53.050 0.045 0.000 0.870 129 N CB -0.403 38.248 38.487 0.274 0.000 0.979 129 N HN 0.305 nan 8.380 nan 0.000 0.431 130 A N 1.504 124.205 122.820 -0.199 0.000 1.873 130 A HA -0.128 4.192 4.320 0.000 0.000 0.218 130 A C 2.370 179.715 177.584 -0.397 0.000 1.193 130 A CA 1.084 52.822 52.037 -0.498 0.000 0.629 130 A CB -0.945 17.848 19.000 -0.346 0.000 0.826 130 A HN 0.232 nan 8.150 nan 0.000 0.447 131 L N -1.757 119.270 121.223 -0.326 0.000 2.013 131 L HA -0.264 4.076 4.340 0.000 0.000 0.212 131 L C 2.632 179.418 176.870 -0.140 0.000 1.073 131 L CA 1.709 56.394 54.840 -0.259 0.000 0.753 131 L CB -0.573 41.270 42.059 -0.360 0.000 0.890 131 L HN 0.531 nan 8.230 nan 0.000 0.432 132 Y N -0.801 119.466 120.300 -0.055 0.000 2.293 132 Y HA -0.152 4.398 4.550 0.000 0.000 0.291 132 Y C 2.458 178.292 175.900 -0.111 0.000 1.137 132 Y CA 0.567 58.684 58.100 0.029 0.000 1.202 132 Y CB -1.147 37.428 38.460 0.193 0.000 0.990 132 Y HN 0.160 nan 8.280 nan 0.000 0.537 133 A N -0.149 122.392 122.820 -0.464 0.000 1.897 133 A HA -0.056 4.265 4.320 0.000 0.000 0.215 133 A C 2.267 179.688 177.584 -0.273 0.000 1.181 133 A CA 1.048 52.528 52.037 -0.928 0.000 0.620 133 A CB -1.005 17.166 19.000 -1.381 0.000 0.821 133 A HN 0.409 nan 8.150 nan 0.000 0.443 134 L N -0.535 120.573 121.223 -0.192 0.000 2.046 134 L HA -0.161 4.179 4.340 0.000 0.000 0.208 134 L C 2.939 179.847 176.870 0.064 0.000 1.077 134 L CA 1.615 56.432 54.840 -0.038 0.000 0.747 134 L CB -0.320 41.721 42.059 -0.031 0.000 0.896 134 L HN 0.498 nan 8.230 nan 0.000 0.432 135 S N -0.520 115.255 115.700 0.125 0.000 2.371 135 S HA -0.126 4.344 4.470 0.000 0.000 0.224 135 S C 2.123 176.956 174.600 0.388 0.000 1.029 135 S CA 1.081 59.453 58.200 0.287 0.000 0.978 135 S CB -0.078 63.329 63.200 0.345 0.000 0.833 135 S HN 0.405 nan 8.310 nan 0.000 0.466 136 A N 0.868 123.873 122.820 0.309 0.000 1.898 136 A HA 0.042 4.362 4.320 0.000 0.000 0.216 136 A C 2.341 180.135 177.584 0.350 0.000 1.181 136 A CA 1.670 53.911 52.037 0.341 0.000 0.620 136 A CB -1.040 18.199 19.000 0.399 0.000 0.819 136 A HN 0.447 nan 8.150 nan 0.000 0.442 137 V N -0.003 120.077 119.914 0.277 0.000 2.295 137 V HA -0.182 3.938 4.120 0.000 0.000 0.246 137 V C 2.817 179.117 176.094 0.342 0.000 1.049 137 V CA 1.961 64.439 62.300 0.296 0.000 1.024 137 V CB -1.486 30.446 31.823 0.182 0.000 0.648 137 V HN 0.611 nan 8.190 nan 0.000 0.447 138 G N -0.920 108.027 108.800 0.244 0.000 2.480 138 G HA2 -0.308 3.652 3.960 0.000 0.000 0.216 138 G HA3 -0.308 3.652 3.960 0.000 0.000 0.216 138 G C 1.339 176.387 174.900 0.247 0.000 1.200 138 G CA 1.348 46.571 45.100 0.204 0.000 0.782 138 G HN 0.613 nan 8.290 nan 0.000 0.554 139 H N -1.007 118.214 119.070 0.252 0.000 2.387 139 H HA -0.030 4.526 4.556 0.000 0.000 0.299 139 H C 2.045 177.518 175.328 0.242 0.000 1.099 139 H CA 1.536 57.716 56.048 0.219 0.000 1.315 139 H CB -0.238 29.637 29.762 0.188 0.000 1.380 139 H HN 0.371 nan 8.280 nan 0.000 0.513 140 F N 1.046 121.161 119.950 0.274 0.000 2.113 140 F HA -0.202 4.325 4.527 0.000 0.000 0.297 140 F C 2.180 178.119 175.800 0.232 0.000 1.103 140 F CA 1.627 59.762 58.000 0.225 0.000 1.248 140 F CB -0.685 38.440 39.000 0.208 0.000 0.999 140 F HN -0.025 nan 8.300 nan 0.000 0.475 141 T N 1.552 116.185 114.554 0.131 0.000 2.708 141 T HA -0.175 4.175 4.350 0.000 0.000 0.266 141 T C 1.868 176.412 174.700 -0.259 0.000 1.037 141 T CA 1.521 63.603 62.100 -0.029 0.000 1.146 141 T CB -0.625 68.373 68.868 0.216 0.000 0.865 141 T HN 0.219 nan 8.240 nan 0.000 0.435 142 L N 1.588 122.728 121.223 -0.138 0.000 1.994 142 L HA 0.102 4.442 4.340 0.000 0.000 0.208 142 L C 2.640 179.424 176.870 -0.143 0.000 1.071 142 L CA 2.143 56.868 54.840 -0.192 0.000 0.745 142 L CB -1.424 40.620 42.059 -0.025 0.000 0.892 142 L HN 0.303 nan 8.230 nan 0.000 0.431 143 G N -1.502 107.267 108.800 -0.052 0.000 2.476 143 G HA2 -0.315 3.645 3.960 0.000 0.000 0.218 143 G HA3 -0.315 3.645 3.960 0.000 0.000 0.218 143 G C 1.602 176.433 174.900 -0.115 0.000 1.164 143 G CA 1.118 46.198 45.100 -0.033 0.000 0.768 143 G HN 0.499 nan 8.290 nan 0.000 0.560 144 S N -0.178 115.376 115.700 -0.242 0.000 2.370 144 S HA -0.116 4.354 4.470 0.000 0.000 0.226 144 S C 2.489 176.949 174.600 -0.234 0.000 1.033 144 S CA 1.339 59.377 58.200 -0.270 0.000 1.011 144 S CB -0.258 62.679 63.200 -0.437 0.000 0.852 144 S HN 0.208 nan 8.310 nan 0.000 0.457 145 V N 1.708 121.448 119.914 -0.290 0.000 2.488 145 V HA -0.045 4.075 4.120 0.000 0.000 0.246 145 V C 2.146 178.131 176.094 -0.183 0.000 1.046 145 V CA 1.090 63.226 62.300 -0.273 0.000 1.053 145 V CB -0.710 30.895 31.823 -0.364 0.000 0.679 145 V HN 0.358 nan 8.190 nan 0.000 0.458 146 L N -0.319 120.811 121.223 -0.155 0.000 1.989 146 L HA -0.191 4.149 4.340 0.000 0.000 0.211 146 L C 2.818 179.632 176.870 -0.094 0.000 1.071 146 L CA 1.674 56.450 54.840 -0.107 0.000 0.749 146 L CB -0.561 41.452 42.059 -0.077 0.000 0.890 146 L HN 0.312 nan 8.230 nan 0.000 0.431 147 E N -0.065 120.089 120.200 -0.078 0.000 2.051 147 E HA -0.220 4.130 4.350 0.000 0.000 0.192 147 E C 1.840 178.444 176.600 0.008 0.000 0.991 147 E CA 1.353 57.731 56.400 -0.036 0.000 0.799 147 E CB -0.261 29.452 29.700 0.022 0.000 0.748 147 E HN 0.472 nan 8.360 nan 0.000 0.449 148 D N 0.762 121.137 120.400 -0.041 0.000 2.116 148 D HA -0.180 4.460 4.640 0.000 0.000 0.193 148 D C 2.054 178.331 176.300 -0.039 0.000 0.998 148 D CA 1.206 55.177 54.000 -0.048 0.000 0.836 148 D CB -0.245 40.490 40.800 -0.108 0.000 0.951 148 D HN 0.263 nan 8.370 nan 0.000 0.449 149 Q N -0.318 119.440 119.800 -0.070 0.000 2.083 149 Q HA -0.119 4.221 4.340 0.000 0.000 0.198 149 Q C 2.010 177.973 176.000 -0.060 0.000 0.969 149 Q CA 0.927 56.690 55.803 -0.067 0.000 0.838 149 Q CB 0.041 28.732 28.738 -0.079 0.000 0.900 149 Q HN 0.153 nan 8.270 nan 0.000 0.436 150 E N 0.210 120.356 120.200 -0.090 0.000 2.072 150 E HA -0.170 4.180 4.350 0.000 0.000 0.191 150 E C 1.450 177.970 176.600 -0.133 0.000 0.985 150 E CA 1.378 57.698 56.400 -0.133 0.000 0.801 150 E CB 0.003 29.578 29.700 -0.208 0.000 0.750 150 E HN 0.434 nan 8.360 nan 0.000 0.452 151 H N -1.070 117.966 119.070 -0.056 0.000 2.423 151 H HA -0.044 4.513 4.556 0.000 0.000 0.297 151 H C 1.899 177.197 175.328 -0.050 0.000 1.075 151 H CA 1.218 57.234 56.048 -0.054 0.000 1.342 151 H CB 0.196 29.916 29.762 -0.071 0.000 1.395 151 H HN 0.096 nan 8.280 nan 0.000 0.530 152 Q N 0.061 119.894 119.800 0.054 0.000 2.096 152 Q HA -0.122 4.218 4.340 0.000 0.000 0.204 152 Q C 2.267 178.267 176.000 0.000 0.000 0.982 152 Q CA 1.518 57.328 55.803 0.011 0.000 0.850 152 Q CB -0.030 28.699 28.738 -0.016 0.000 0.901 152 Q HN 0.298 nan 8.270 nan 0.000 0.422 153 V N -0.179 119.727 119.914 -0.013 0.000 2.302 153 V HA -0.161 3.960 4.120 0.000 0.000 0.243 153 V C 2.108 178.196 176.094 -0.011 0.000 1.036 153 V CA 1.605 63.895 62.300 -0.018 0.000 1.020 153 V CB -1.169 30.636 31.823 -0.030 0.000 0.657 153 V HN 0.432 nan 8.190 nan 0.000 0.453 154 A N 1.193 124.004 122.820 -0.016 0.000 2.024 154 A HA -0.254 4.066 4.320 0.000 0.000 0.220 154 A C 2.249 179.847 177.584 0.022 0.000 1.164 154 A CA 2.105 54.138 52.037 -0.006 0.000 0.643 154 A CB -0.560 18.421 19.000 -0.031 0.000 0.806 154 A HN 0.752 nan 8.150 nan 0.000 0.451 155 K N -0.427 119.996 120.400 0.038 0.000 2.147 155 K HA -0.159 4.161 4.320 0.000 0.000 0.205 155 K C 1.177 177.787 176.600 0.017 0.000 1.049 155 K CA 1.533 57.841 56.287 0.036 0.000 0.936 155 K CB -0.228 32.291 32.500 0.031 0.000 0.722 155 K HN 0.360 nan 8.250 nan 0.000 0.446 156 E N 1.314 121.519 120.200 0.009 0.000 2.208 156 E HA -0.080 4.270 4.350 0.000 0.000 0.193 156 E C 0.742 177.344 176.600 0.003 0.000 0.988 156 E CA 0.741 57.144 56.400 0.004 0.000 0.828 156 E CB 0.082 29.781 29.700 -0.001 0.000 0.763 156 E HN 0.463 nan 8.360 nan 0.000 0.478 157 E N 1.071 121.273 120.200 0.004 0.000 2.336 157 E HA 0.171 4.521 4.350 0.000 0.000 0.214 157 E C -0.000 176.604 176.600 0.007 0.000 1.144 157 E CA -0.083 56.318 56.400 0.003 0.000 1.294 157 E CB 0.316 30.015 29.700 -0.001 0.000 1.263 157 E HN 0.028 nan 8.360 nan 0.000 0.439 158 R N 0.072 120.578 120.500 0.010 0.000 2.663 158 R HA 0.150 4.490 4.340 0.000 0.000 0.267 158 R C -0.935 175.372 176.300 0.012 0.000 1.038 158 R CA -0.428 55.680 56.100 0.013 0.000 0.886 158 R CB 1.130 31.444 30.300 0.023 0.000 1.249 158 R HN -0.075 nan 8.270 nan 0.000 0.463 159 E N 1.584 121.791 120.200 0.011 0.000 2.354 159 E HA 0.154 4.504 4.350 0.000 0.000 0.252 159 E C -0.993 175.612 176.600 0.009 0.000 1.330 159 E CA -0.136 56.270 56.400 0.009 0.000 1.658 159 E CB 0.787 30.492 29.700 0.008 0.000 1.460 159 E HN 0.647 nan 8.360 nan 0.000 0.435 160 T N 2.523 117.082 114.554 0.009 0.000 0.552 160 T HA -0.144 4.207 4.350 0.000 0.000 0.772 160 T C -2.220 172.485 174.700 0.008 0.000 0.992 160 T CA -0.337 61.768 62.100 0.008 0.000 4.069 160 T CB -0.458 68.414 68.868 0.007 0.000 2.298 160 T HN 0.261 nan 8.240 nan 0.000 0.397 161 P HA 0.116 nan 4.420 nan 0.000 0.263 161 P C 0.518 177.824 177.300 0.009 0.000 1.247 161 P CA -0.187 62.918 63.100 0.008 0.000 0.876 161 P CB -0.289 31.416 31.700 0.008 0.000 0.928 162 T N 1.443 116.002 114.554 0.009 0.000 3.333 162 T HA 0.076 4.426 4.350 0.000 0.000 0.240 162 T C 0.773 175.478 174.700 0.009 0.000 0.961 162 T CA -0.203 61.902 62.100 0.008 0.000 1.215 162 T CB -1.208 67.665 68.868 0.008 0.000 1.031 162 T HN 0.273 nan 8.240 nan 0.000 0.709 163 T N 2.685 117.245 114.554 0.009 0.000 2.715 163 T HA 0.134 4.484 4.350 0.000 0.000 0.320 163 T C 1.115 175.820 174.700 0.008 0.000 1.046 163 T CA -0.280 61.826 62.100 0.010 0.000 0.983 163 T CB 0.217 69.092 68.868 0.011 0.000 1.183 163 T HN 0.741 nan 8.240 nan 0.000 0.522 164 D N -0.605 119.799 120.400 0.007 0.000 3.587 164 D HA -0.282 4.358 4.640 0.000 0.000 0.199 164 D C 1.810 178.114 176.300 0.005 0.000 1.393 164 D CA 1.942 55.946 54.000 0.005 0.000 2.278 164 D CB -1.691 39.112 40.800 0.004 0.000 1.271 164 D HN 0.636 nan 8.370 nan 0.000 0.427 165 S N 2.017 117.721 115.700 0.006 0.000 2.387 165 S HA -0.206 4.264 4.470 0.000 0.000 0.230 165 S C 1.427 176.032 174.600 0.007 0.000 1.035 165 S CA 1.676 59.879 58.200 0.006 0.000 1.014 165 S CB -0.774 62.430 63.200 0.007 0.000 0.836 165 S HN 0.671 nan 8.310 nan 0.000 0.466 166 M N 1.428 121.033 119.600 0.009 0.000 2.242 166 M HA 0.572 5.052 4.480 0.000 0.000 0.344 166 M C -2.838 173.466 176.300 0.008 0.000 1.140 166 M CA -1.911 53.395 55.300 0.010 0.000 1.160 166 M CB 0.185 32.793 32.600 0.013 0.000 1.491 166 M HN -0.094 nan 8.290 nan 0.000 0.459 167 P HA 0.485 nan 4.420 nan 0.000 0.284 167 P C -2.383 174.919 177.300 0.002 0.000 1.292 167 P CA -1.428 61.675 63.100 0.005 0.000 0.800 167 P CB -0.183 31.520 31.700 0.005 0.000 1.188 168 P HA -0.132 nan 4.420 nan 0.000 0.213 168 P C 1.511 178.805 177.300 -0.009 0.000 1.170 168 P CA 1.646 64.742 63.100 -0.006 0.000 0.902 168 P CB -0.253 31.443 31.700 -0.007 0.000 0.789 169 L N -2.012 119.206 121.223 -0.009 0.000 2.109 169 L HA -0.116 4.224 4.340 0.000 0.000 0.207 169 L C 2.430 179.294 176.870 -0.010 0.000 1.086 169 L CA 0.632 55.463 54.840 -0.015 0.000 0.760 169 L CB -0.964 41.087 42.059 -0.013 0.000 0.910 169 L HN -0.011 nan 8.230 nan 0.000 0.437 170 L N 0.403 121.628 121.223 0.004 0.000 1.989 170 L HA -0.227 4.113 4.340 0.000 0.000 0.211 170 L C 2.733 179.614 176.870 0.018 0.000 1.071 170 L CA 1.803 56.654 54.840 0.018 0.000 0.749 170 L CB -0.688 41.384 42.059 0.023 0.000 0.890 170 L HN 0.115 nan 8.230 nan 0.000 0.431 171 R N -0.910 119.596 120.500 0.010 0.000 2.094 171 R HA -0.239 4.101 4.340 0.000 0.000 0.239 171 R C 2.356 178.655 176.300 -0.001 0.000 1.137 171 R CA 2.236 58.342 56.100 0.009 0.000 0.943 171 R CB -0.323 29.979 30.300 0.004 0.000 0.850 171 R HN 0.555 nan 8.270 nan 0.000 0.433 172 Q N -0.721 119.067 119.800 -0.019 0.000 2.133 172 Q HA -0.232 4.108 4.340 0.000 0.000 0.208 172 Q C 2.085 178.043 176.000 -0.070 0.000 0.991 172 Q CA 2.068 57.845 55.803 -0.043 0.000 0.867 172 Q CB -0.208 28.499 28.738 -0.052 0.000 0.911 172 Q HN 0.477 nan 8.270 nan 0.000 0.417 173 A N 0.648 123.428 122.820 -0.066 0.000 1.930 173 A HA -0.166 4.154 4.320 0.000 0.000 0.217 173 A C 1.946 179.511 177.584 -0.033 0.000 1.175 173 A CA 1.099 53.061 52.037 -0.125 0.000 0.627 173 A CB -0.436 18.531 19.000 -0.055 0.000 0.815 173 A HN 0.268 nan 8.150 nan 0.000 0.443 174 I N 0.111 120.724 120.570 0.072 0.000 2.226 174 I HA -0.220 3.950 4.170 0.000 0.000 0.245 174 I C 2.258 178.437 176.117 0.103 0.000 1.100 174 I CA 1.727 63.110 61.300 0.137 0.000 1.374 174 I CB -1.686 36.365 38.000 0.085 0.000 1.057 174 I HN 0.386 nan 8.210 nan 0.000 0.413 175 E N 0.825 121.047 120.200 0.037 0.000 2.106 175 E HA -0.146 4.204 4.350 0.000 0.000 0.192 175 E C 2.385 179.007 176.600 0.037 0.000 0.984 175 E CA 0.647 57.068 56.400 0.035 0.000 0.806 175 E CB -0.179 29.522 29.700 0.003 0.000 0.750 175 E HN 0.355 nan 8.360 nan 0.000 0.458 176 L N -0.232 120.961 121.223 -0.050 0.000 1.989 176 L HA -0.220 4.120 4.340 0.000 0.000 0.211 176 L C 1.954 178.815 176.870 -0.016 0.000 1.071 176 L CA 1.333 56.107 54.840 -0.110 0.000 0.749 176 L CB -0.192 41.689 42.059 -0.297 0.000 0.890 176 L HN 0.188 nan 8.230 nan 0.000 0.431 177 F N 0.273 120.243 119.950 0.033 0.000 2.216 177 F HA -0.262 4.265 4.527 0.000 0.000 0.300 177 F C 2.278 178.094 175.800 0.027 0.000 1.085 177 F CA 1.704 59.719 58.000 0.025 0.000 1.326 177 F CB -0.791 38.208 39.000 -0.002 0.000 1.027 177 F HN 0.282 nan 8.300 nan 0.000 0.497 178 D N -1.432 119.098 120.400 0.216 0.000 2.144 178 D HA -0.227 4.414 4.640 0.000 0.000 0.199 178 D C 2.328 178.700 176.300 0.121 0.000 0.984 178 D CA 1.303 55.383 54.000 0.132 0.000 0.834 178 D CB -0.181 40.678 40.800 0.100 0.000 0.955 178 D HN 0.313 nan 8.370 nan 0.000 0.465 179 H N -0.175 118.923 119.070 0.047 0.000 2.372 179 H HA -0.029 4.527 4.556 0.000 0.000 0.301 179 H C 1.808 177.160 175.328 0.039 0.000 1.065 179 H CA 1.660 57.724 56.048 0.028 0.000 1.364 179 H CB 0.244 30.009 29.762 0.005 0.000 1.406 179 H HN 0.433 nan 8.280 nan 0.000 0.521 180 Q N -0.147 119.727 119.800 0.125 0.000 2.378 180 Q HA 0.264 4.604 4.340 0.000 0.000 0.229 180 Q C 0.911 176.965 176.000 0.090 0.000 0.882 180 Q CA 0.495 56.353 55.803 0.091 0.000 0.936 180 Q CB 1.078 29.924 28.738 0.181 0.000 1.092 180 Q HN 0.379 nan 8.270 nan 0.000 0.535 181 G N 1.093 109.978 108.800 0.141 0.000 2.642 181 G HA2 -0.288 3.673 3.960 0.000 0.000 0.231 181 G HA3 -0.288 3.673 3.960 0.000 0.000 0.231 181 G C 0.550 175.546 174.900 0.161 0.000 1.338 181 G CA 0.237 45.405 45.100 0.112 0.000 0.883 181 G HN 0.703 nan 8.290 nan 0.000 0.570 182 A N -1.099 121.771 122.820 0.083 0.000 2.021 182 A HA 0.320 4.641 4.320 0.000 0.000 0.216 182 A C 2.029 179.708 177.584 0.158 0.000 1.163 182 A CA 1.996 54.084 52.037 0.085 0.000 0.676 182 A CB -0.281 18.713 19.000 -0.010 0.000 0.818 182 A HN 0.854 nan 8.150 nan 0.000 0.453 183 E N 0.133 120.417 120.200 0.140 0.000 2.047 183 E HA -0.129 4.221 4.350 0.000 0.000 0.191 183 E C -0.765 175.998 176.600 0.273 0.000 0.987 183 E CA 1.263 57.782 56.400 0.197 0.000 0.799 183 E CB -0.495 29.280 29.700 0.125 0.000 0.752 183 E HN 0.406 nan 8.360 nan 0.000 0.449 184 P HA -0.150 nan 4.420 nan 0.000 0.215 184 P C 1.012 178.487 177.300 0.292 0.000 1.153 184 P CA 2.014 65.262 63.100 0.246 0.000 0.853 184 P CB -0.110 31.694 31.700 0.174 0.000 0.788 185 A N -1.086 121.902 122.820 0.281 0.000 1.940 185 A HA -0.215 4.105 4.320 0.000 0.000 0.219 185 A C 2.112 179.922 177.584 0.377 0.000 1.176 185 A CA 1.484 53.706 52.037 0.308 0.000 0.631 185 A CB -1.834 17.387 19.000 0.369 0.000 0.814 185 A HN 0.186 nan 8.150 nan 0.000 0.446 186 F N 0.546 120.642 119.950 0.243 0.000 2.113 186 F HA -0.086 4.442 4.527 0.000 0.000 0.297 186 F C 1.789 177.786 175.800 0.329 0.000 1.103 186 F CA 1.675 59.837 58.000 0.270 0.000 1.248 186 F CB -0.339 38.708 39.000 0.077 0.000 0.999 186 F HN 0.129 nan 8.300 nan 0.000 0.475 187 L N -0.500 120.742 121.223 0.032 0.000 2.141 187 L HA -0.207 4.133 4.340 0.000 0.000 0.209 187 L C 2.620 179.426 176.870 -0.107 0.000 1.094 187 L CA 1.099 55.864 54.840 -0.124 0.000 0.763 187 L CB -1.002 41.085 42.059 0.047 0.000 0.908 187 L HN 0.239 nan 8.230 nan 0.000 0.437 188 H N -0.422 118.635 119.070 -0.022 0.000 2.389 188 H HA -0.070 4.486 4.556 0.000 0.000 0.299 188 H C 2.191 177.473 175.328 -0.077 0.000 1.081 188 H CA 1.419 57.452 56.048 -0.026 0.000 1.345 188 H CB 0.110 29.883 29.762 0.018 0.000 1.393 188 H HN 0.387 nan 8.280 nan 0.000 0.520 189 G N 0.866 109.690 108.800 0.040 0.000 2.403 189 G HA2 -0.182 3.779 3.960 0.000 0.000 0.216 189 G HA3 -0.182 3.779 3.960 0.000 0.000 0.216 189 G C 1.803 176.429 174.900 -0.455 0.000 1.154 189 G CA 0.381 45.345 45.100 -0.226 0.000 0.784 189 G HN 0.227 nan 8.290 nan 0.000 0.538 190 L N 0.856 121.888 121.223 -0.317 0.000 2.017 190 L HA 0.003 4.343 4.340 0.000 0.000 0.208 190 L C 2.591 179.355 176.870 -0.176 0.000 1.073 190 L CA 2.493 57.174 54.840 -0.265 0.000 0.745 190 L CB -0.653 41.180 42.059 -0.376 0.000 0.894 190 L HN 0.266 nan 8.230 nan 0.000 0.432 191 E N -0.668 119.428 120.200 -0.173 0.000 2.118 191 E HA -0.174 4.176 4.350 0.000 0.000 0.195 191 E C 2.189 178.738 176.600 -0.086 0.000 0.992 191 E CA 1.605 57.926 56.400 -0.132 0.000 0.804 191 E CB -0.277 29.311 29.700 -0.188 0.000 0.741 191 E HN 0.557 nan 8.360 nan 0.000 0.458 192 S N -0.075 115.563 115.700 -0.103 0.000 2.348 192 S HA -0.133 4.337 4.470 0.000 0.000 0.221 192 S C 1.917 176.486 174.600 -0.053 0.000 1.033 192 S CA 1.205 59.358 58.200 -0.078 0.000 1.010 192 S CB -0.433 62.706 63.200 -0.102 0.000 0.891 192 S HN 0.270 nan 8.310 nan 0.000 0.442 193 L N 1.014 122.195 121.223 -0.070 0.000 2.021 193 L HA -0.202 4.138 4.340 0.000 0.000 0.215 193 L C 2.236 179.269 176.870 0.271 0.000 1.074 193 L CA 1.382 56.259 54.840 0.061 0.000 0.760 193 L CB -0.579 41.542 42.059 0.103 0.000 0.889 193 L HN 0.340 nan 8.230 nan 0.000 0.433 194 I N -1.073 119.635 120.570 0.231 0.000 2.202 194 I HA -0.239 3.931 4.170 0.000 0.000 0.242 194 I C 2.604 178.908 176.117 0.312 0.000 1.091 194 I CA 0.830 62.333 61.300 0.339 0.000 1.368 194 I CB -0.352 37.722 38.000 0.123 0.000 1.058 194 I HN 0.240 nan 8.210 nan 0.000 0.410 195 R N 1.114 121.692 120.500 0.131 0.000 2.152 195 R HA -0.073 4.267 4.340 0.000 0.000 0.232 195 R C 2.191 178.546 176.300 0.092 0.000 1.117 195 R CA 1.202 57.358 56.100 0.094 0.000 0.981 195 R CB -1.459 28.853 30.300 0.020 0.000 0.870 195 R HN 0.447 nan 8.270 nan 0.000 0.451 196 G N 0.172 108.995 108.800 0.039 0.000 2.433 196 G HA2 -0.228 3.732 3.960 0.000 0.000 0.216 196 G HA3 -0.228 3.732 3.960 0.000 0.000 0.216 196 G C 1.209 176.058 174.900 -0.085 0.000 1.186 196 G CA 0.355 45.391 45.100 -0.106 0.000 0.779 196 G HN 0.208 nan 8.290 nan 0.000 0.543 197 F N 0.930 121.010 119.950 0.216 0.000 2.186 197 F HA 0.075 4.602 4.527 0.000 0.000 0.299 197 F C 2.526 178.469 175.800 0.238 0.000 1.090 197 F CA 1.298 59.447 58.000 0.249 0.000 1.307 197 F CB -0.297 38.933 39.000 0.383 0.000 1.019 197 F HN 0.221 nan 8.300 nan 0.000 0.489 198 E N 0.061 120.622 120.200 0.603 0.000 2.085 198 E HA -0.215 4.135 4.350 0.000 0.000 0.194 198 E C 2.296 179.030 176.600 0.222 0.000 0.994 198 E CA 1.398 58.114 56.400 0.527 0.000 0.801 198 E CB -0.199 29.733 29.700 0.387 0.000 0.743 198 E HN 0.247 nan 8.360 nan 0.000 0.453 199 V N 0.326 120.321 119.914 0.135 0.000 2.725 199 V HA -0.118 4.002 4.120 0.000 0.000 0.247 199 V C 2.132 178.237 176.094 0.018 0.000 1.058 199 V CA 1.039 63.373 62.300 0.057 0.000 1.080 199 V CB 0.116 31.957 31.823 0.030 0.000 0.713 199 V HN 0.269 nan 8.190 nan 0.000 0.465 200 Q N -0.274 119.532 119.800 0.010 0.000 2.084 200 Q HA -0.157 4.183 4.340 0.000 0.000 0.202 200 Q C 2.277 178.251 176.000 -0.043 0.000 0.978 200 Q CA 1.733 57.529 55.803 -0.012 0.000 0.844 200 Q CB -0.495 28.245 28.738 0.003 0.000 0.898 200 Q HN 0.554 nan 8.270 nan 0.000 0.426 201 L N 0.483 121.653 121.223 -0.089 0.000 2.034 201 L HA -0.225 4.115 4.340 0.000 0.000 0.217 201 L C 1.239 178.036 176.870 -0.122 0.000 1.077 201 L CA 1.681 56.393 54.840 -0.212 0.000 0.769 201 L CB -0.397 41.483 42.059 -0.298 0.000 0.890 201 L HN 0.346 nan 8.230 nan 0.000 0.435 202 T N 0.000 114.521 114.554 -0.056 0.000 3.816 202 T HA 0.000 4.350 4.350 0.000 0.000 0.228 202 T CA 0.000 62.080 62.100 -0.033 0.000 1.349 202 T CB 0.000 68.862 68.868 -0.010 0.000 0.612 202 T HN 0.000 nan 8.240 nan 0.000 0.658