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 2z4l_1_6 DATA FIRST_RESID 1 DATA SEQUENCE MTLKELYAET RSHMQKSLEV LEHNLAGLRT GRANPALLLH LKVEYYGAHV DATA SEQUENCE PLNQIATVTA PDPRTLVVQS WDQNALKAIE KAIRDSDLGL NPSNKGDALY DATA SEQUENCE INIPPLTEER RKDLVRAVRQ YAEEGRVAIR NIRREALDKL KKLAKELHLS DATA SEQUENCE EDETKRAEAE IQKITDEFIA KADQLAEKKE QEILG 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.250 176.300 -0.083 0.000 1.140 1 M CA 0.000 55.262 55.300 -0.064 0.000 0.988 1 M CB 0.000 32.561 32.600 -0.065 0.000 1.302 2 T N -1.386 113.111 114.554 -0.096 0.000 2.940 2 T HA 0.800 5.150 4.350 0.000 0.000 0.288 2 T C 0.783 175.358 174.700 -0.210 0.000 1.045 2 T CA -0.956 61.074 62.100 -0.117 0.000 1.018 2 T CB 1.305 70.127 68.868 -0.076 0.000 1.151 2 T HN 0.391 nan 8.240 nan 0.000 0.529 3 L N 1.002 122.068 121.223 -0.263 0.000 1.978 3 L HA -0.088 4.252 4.340 0.000 0.000 0.218 3 L C 2.828 179.194 176.870 -0.840 0.000 1.075 3 L CA 1.963 56.455 54.840 -0.579 0.000 0.767 3 L CB -0.820 41.014 42.059 -0.376 0.000 0.890 3 L HN 0.761 nan 8.230 nan 0.000 0.434 4 K N -0.505 119.728 120.400 -0.278 0.000 2.152 4 K HA -0.215 4.105 4.320 0.000 0.000 0.206 4 K C 1.947 178.536 176.600 -0.018 0.000 1.048 4 K CA 1.681 57.996 56.287 0.045 0.000 0.933 4 K CB -0.238 32.329 32.500 0.111 0.000 0.721 4 K HN 0.535 nan 8.250 nan 0.000 0.447 5 E N 1.043 121.184 120.200 -0.099 0.000 2.047 5 E HA -0.141 4.209 4.350 0.000 0.000 0.191 5 E C 2.185 178.729 176.600 -0.094 0.000 0.987 5 E CA 0.609 56.971 56.400 -0.064 0.000 0.799 5 E CB -0.150 29.510 29.700 -0.067 0.000 0.752 5 E HN 0.191 nan 8.360 nan 0.000 0.449 6 L N 0.439 121.540 121.223 -0.203 0.000 1.989 6 L HA -0.247 4.093 4.340 0.000 0.000 0.211 6 L C 2.390 179.195 176.870 -0.108 0.000 1.071 6 L CA 1.367 56.083 54.840 -0.207 0.000 0.749 6 L CB -0.265 41.611 42.059 -0.306 0.000 0.890 6 L HN 0.166 nan 8.230 nan 0.000 0.431 7 Y N -0.215 120.066 120.300 -0.030 0.000 2.151 7 Y HA -0.301 4.249 4.550 0.000 0.000 0.284 7 Y C 2.603 178.499 175.900 -0.006 0.000 1.166 7 Y CA 0.948 59.040 58.100 -0.014 0.000 1.163 7 Y CB -1.436 37.027 38.460 0.006 0.000 0.974 7 Y HN 0.276 nan 8.280 nan 0.000 0.511 8 A N -0.008 122.900 122.820 0.146 0.000 1.877 8 A HA -0.245 4.075 4.320 0.000 0.000 0.216 8 A C 2.309 179.924 177.584 0.052 0.000 1.186 8 A CA 1.776 53.871 52.037 0.098 0.000 0.620 8 A CB -0.803 18.240 19.000 0.070 0.000 0.822 8 A HN 0.533 nan 8.150 nan 0.000 0.443 9 E N -0.209 119.984 120.200 -0.013 0.000 2.058 9 E HA -0.211 4.139 4.350 0.000 0.000 0.194 9 E C 1.992 178.480 176.600 -0.185 0.000 0.997 9 E CA 2.064 58.407 56.400 -0.096 0.000 0.801 9 E CB -0.367 29.206 29.700 -0.212 0.000 0.746 9 E HN 0.600 nan 8.360 nan 0.000 0.450 10 T N 1.097 115.553 114.554 -0.164 0.000 2.597 10 T HA -0.258 4.092 4.350 0.000 0.000 0.267 10 T C 1.986 176.563 174.700 -0.205 0.000 1.053 10 T CA 1.708 63.700 62.100 -0.180 0.000 1.165 10 T CB -0.536 68.299 68.868 -0.056 0.000 0.863 10 T HN 0.220 nan 8.240 nan 0.000 0.427 11 R N 0.847 121.321 120.500 -0.044 0.000 2.103 11 R HA -0.162 4.178 4.340 0.000 0.000 0.242 11 R C 2.815 179.129 176.300 0.024 0.000 1.142 11 R CA 1.870 58.012 56.100 0.071 0.000 0.960 11 R CB -0.497 29.977 30.300 0.290 0.000 0.858 11 R HN 0.499 nan 8.270 nan 0.000 0.439 12 S N -0.199 115.543 115.700 0.070 0.000 2.349 12 S HA -0.208 4.262 4.470 0.000 0.000 0.216 12 S C 1.829 176.488 174.600 0.098 0.000 1.033 12 S CA 1.408 59.682 58.200 0.123 0.000 1.021 12 S CB -0.705 62.604 63.200 0.181 0.000 0.968 12 S HN 0.579 nan 8.310 nan 0.000 0.426 13 H N 0.402 119.408 119.070 -0.107 0.000 2.321 13 H HA -0.126 4.430 4.556 0.000 0.000 0.295 13 H C 2.370 177.584 175.328 -0.189 0.000 1.102 13 H CA 1.998 57.975 56.048 -0.119 0.000 1.266 13 H CB -0.296 29.399 29.762 -0.112 0.000 1.363 13 H HN 0.426 nan 8.280 nan 0.000 0.492 14 M N 0.268 119.705 119.600 -0.270 0.000 2.229 14 M HA -0.180 4.300 4.480 0.000 0.000 0.264 14 M C 2.451 178.603 176.300 -0.246 0.000 1.063 14 M CA 1.250 56.218 55.300 -0.553 0.000 1.114 14 M CB -0.006 31.651 32.600 -1.572 0.000 1.387 14 M HN 0.162 nan 8.290 nan 0.000 0.420 15 Q N 0.652 120.427 119.800 -0.041 0.000 2.079 15 Q HA -0.139 4.201 4.340 0.000 0.000 0.200 15 Q C 1.701 177.779 176.000 0.131 0.000 0.974 15 Q CA 1.695 57.670 55.803 0.287 0.000 0.840 15 Q CB 0.136 29.044 28.738 0.284 0.000 0.898 15 Q HN 0.154 nan 8.270 nan 0.000 0.430 16 K N -0.087 120.345 120.400 0.053 0.000 1.973 16 K HA -0.107 4.213 4.320 0.000 0.000 0.212 16 K C 2.108 178.720 176.600 0.019 0.000 1.047 16 K CA 1.759 58.062 56.287 0.026 0.000 0.937 16 K CB -0.886 31.599 32.500 -0.026 0.000 0.721 16 K HN 0.369 nan 8.250 nan 0.000 0.440 17 S N 1.026 116.725 115.700 -0.001 0.000 2.392 17 S HA -0.218 4.252 4.470 0.000 0.000 0.232 17 S C 1.962 176.566 174.600 0.008 0.000 1.041 17 S CA 1.520 59.717 58.200 -0.004 0.000 1.026 17 S CB -0.710 62.484 63.200 -0.009 0.000 0.845 17 S HN 0.209 nan 8.310 nan 0.000 0.465 18 L N 1.966 123.224 121.223 0.057 0.000 2.046 18 L HA -0.017 4.323 4.340 0.000 0.000 0.208 18 L C 2.439 179.316 176.870 0.012 0.000 1.077 18 L CA 1.925 56.811 54.840 0.077 0.000 0.747 18 L CB -0.826 41.346 42.059 0.188 0.000 0.896 18 L HN 0.327 nan 8.230 nan 0.000 0.432 19 E N -1.223 118.992 120.200 0.024 0.000 2.110 19 E HA -0.202 4.148 4.350 0.000 0.000 0.193 19 E C 2.177 178.692 176.600 -0.142 0.000 0.988 19 E CA 1.476 57.882 56.400 0.010 0.000 0.804 19 E CB -0.232 29.515 29.700 0.078 0.000 0.745 19 E HN 0.370 nan 8.360 nan 0.000 0.458 20 V N 1.247 121.073 119.914 -0.147 0.000 2.324 20 V HA -0.262 3.858 4.120 0.000 0.000 0.250 20 V C 2.261 178.060 176.094 -0.492 0.000 1.060 20 V CA 1.667 63.780 62.300 -0.311 0.000 1.042 20 V CB -0.375 31.382 31.823 -0.111 0.000 0.650 20 V HN 0.252 nan 8.190 nan 0.000 0.450 21 L N -0.327 120.739 121.223 -0.262 0.000 2.217 21 L HA -0.061 4.279 4.340 0.000 0.000 0.211 21 L C 2.221 178.946 176.870 -0.242 0.000 1.107 21 L CA 1.707 56.412 54.840 -0.225 0.000 0.783 21 L CB -0.379 41.630 42.059 -0.083 0.000 0.919 21 L HN 0.278 nan 8.230 nan 0.000 0.442 22 E N -0.442 119.635 120.200 -0.206 0.000 2.005 22 E HA -0.301 4.049 4.350 0.000 0.000 0.198 22 E C 2.057 178.595 176.600 -0.103 0.000 1.010 22 E CA 2.086 58.421 56.400 -0.109 0.000 0.825 22 E CB -0.204 29.481 29.700 -0.026 0.000 0.769 22 E HN 0.849 nan 8.360 nan 0.000 0.456 23 H N -1.156 117.902 119.070 -0.021 0.000 2.547 23 H HA 0.198 4.754 4.556 0.000 0.000 0.272 23 H C 1.500 176.778 175.328 -0.083 0.000 0.989 23 H CA 1.135 57.178 56.048 -0.008 0.000 1.214 23 H CB -0.399 29.391 29.762 0.047 0.000 1.389 23 H HN 0.151 nan 8.280 nan 0.000 0.577 24 N N 0.061 118.507 118.700 -0.423 0.000 2.244 24 N HA -0.047 4.693 4.740 0.000 0.000 0.183 24 N C 1.429 176.670 175.510 -0.449 0.000 1.016 24 N CA 0.702 53.477 53.050 -0.458 0.000 0.866 24 N CB 0.116 38.228 38.487 -0.626 0.000 0.980 24 N HN 0.296 nan 8.380 nan 0.000 0.430 25 L N 0.301 121.359 121.223 -0.276 0.000 2.044 25 L HA -0.014 4.326 4.340 0.000 0.000 0.205 25 L C 2.257 179.100 176.870 -0.046 0.000 1.075 25 L CA 0.687 55.448 54.840 -0.132 0.000 0.747 25 L CB -0.391 41.630 42.059 -0.064 0.000 0.903 25 L HN 0.164 nan 8.230 nan 0.000 0.435 26 A N 0.010 122.822 122.820 -0.014 0.000 2.259 26 A HA -0.039 4.281 4.320 0.000 0.000 0.212 26 A C 1.796 179.409 177.584 0.049 0.000 1.178 26 A CA 1.125 53.184 52.037 0.036 0.000 0.734 26 A CB -0.880 18.164 19.000 0.074 0.000 0.774 26 A HN 0.447 nan 8.150 nan 0.000 0.481 27 G N -0.826 107.985 108.800 0.018 0.000 3.424 27 G HA2 0.442 4.402 3.960 0.000 0.000 0.263 27 G HA3 0.442 4.402 3.960 0.000 0.000 0.263 27 G C -0.232 174.696 174.900 0.048 0.000 1.310 27 G CA -0.051 45.067 45.100 0.030 0.000 1.089 27 G HN 0.258 nan 8.290 nan 0.000 0.534 28 L N -0.822 120.434 121.223 0.055 0.000 2.401 28 L HA 0.447 4.787 4.340 0.000 0.000 0.266 28 L C 0.462 177.364 176.870 0.054 0.000 0.991 28 L CA -0.751 54.132 54.840 0.071 0.000 0.818 28 L CB 2.332 44.449 42.059 0.097 0.000 1.321 28 L HN -0.062 nan 8.230 nan 0.000 0.413 29 R N 1.672 122.202 120.500 0.049 0.000 3.641 29 R HA 0.101 4.441 4.340 0.000 0.000 0.189 29 R C 0.336 176.657 176.300 0.035 0.000 1.706 29 R CA 0.002 56.125 56.100 0.038 0.000 1.311 29 R CB -0.385 29.935 30.300 0.034 0.000 1.330 29 R HN 0.842 nan 8.270 nan 0.000 0.727 30 T N -2.229 112.346 114.554 0.034 0.000 2.887 30 T HA 0.015 4.365 4.350 0.000 0.000 0.371 30 T C 1.697 176.411 174.700 0.023 0.000 1.126 30 T CA 0.022 62.140 62.100 0.030 0.000 1.043 30 T CB 0.406 69.291 68.868 0.028 0.000 1.362 30 T HN 0.419 nan 8.240 nan 0.000 0.525 31 G N -0.788 108.024 108.800 0.020 0.000 2.535 31 G HA2 -0.091 3.869 3.960 0.000 0.000 0.218 31 G HA3 -0.091 3.869 3.960 0.000 0.000 0.218 31 G C 0.846 175.755 174.900 0.015 0.000 1.122 31 G CA 0.397 45.507 45.100 0.016 0.000 0.769 31 G HN 0.875 nan 8.290 nan 0.000 0.549 32 R N -1.577 118.933 120.500 0.016 0.000 3.953 32 R HA -0.270 4.070 4.340 0.000 0.000 0.340 32 R C 1.810 178.116 176.300 0.010 0.000 1.195 32 R CA 0.560 56.668 56.100 0.014 0.000 0.929 32 R CB -2.242 28.067 30.300 0.016 0.000 1.402 32 R HN 0.483 nan 8.270 nan 0.000 0.540 33 A N 1.222 124.047 122.820 0.009 0.000 1.978 33 A HA -0.177 4.143 4.320 0.000 0.000 0.220 33 A C 0.901 178.486 177.584 0.002 0.000 1.170 33 A CA 1.700 53.740 52.037 0.006 0.000 0.636 33 A CB -0.396 18.608 19.000 0.006 0.000 0.810 33 A HN 0.699 nan 8.150 nan 0.000 0.448 34 N N -1.567 117.134 118.700 0.001 0.000 2.443 34 N HA 0.466 5.206 4.740 0.000 0.000 0.293 34 N C -2.374 173.132 175.510 -0.006 0.000 1.159 34 N CA -2.134 50.913 53.050 -0.004 0.000 0.904 34 N CB 0.809 39.293 38.487 -0.005 0.000 1.214 34 N HN -0.109 nan 8.380 nan 0.000 0.513 35 P HA 0.055 nan 4.420 nan 0.000 0.249 35 P C 0.406 177.694 177.300 -0.021 0.000 1.241 35 P CA 0.163 63.251 63.100 -0.020 0.000 0.781 35 P CB -0.094 31.587 31.700 -0.032 0.000 1.088 36 A N -0.039 122.773 122.820 -0.015 0.000 2.125 36 A HA -0.110 4.210 4.320 0.000 0.000 0.219 36 A C 1.890 179.476 177.584 0.003 0.000 1.156 36 A CA 1.097 53.125 52.037 -0.015 0.000 0.671 36 A CB -0.930 18.067 19.000 -0.005 0.000 0.794 36 A HN 0.152 nan 8.150 nan 0.000 0.459 37 L N -1.341 119.890 121.223 0.014 0.000 2.416 37 L HA 0.211 4.551 4.340 0.000 0.000 0.216 37 L C 1.948 178.843 176.870 0.043 0.000 1.098 37 L CA 1.067 55.929 54.840 0.037 0.000 0.840 37 L CB -0.191 41.887 42.059 0.032 0.000 0.981 37 L HN 0.345 nan 8.230 nan 0.000 0.462 38 L N -1.003 120.231 121.223 0.019 0.000 2.554 38 L HA 0.002 4.342 4.340 0.000 0.000 0.225 38 L C 2.058 178.932 176.870 0.006 0.000 1.104 38 L CA -0.055 54.797 54.840 0.020 0.000 0.866 38 L CB -0.288 41.772 42.059 0.001 0.000 1.047 38 L HN 0.197 nan 8.230 nan 0.000 0.468 39 L N -2.297 118.906 121.223 -0.034 0.000 2.211 39 L HA -0.240 4.100 4.340 0.000 0.000 0.216 39 L C 2.279 179.078 176.870 -0.118 0.000 1.092 39 L CA 1.897 56.678 54.840 -0.098 0.000 0.767 39 L CB -1.512 40.451 42.059 -0.160 0.000 0.894 39 L HN 0.211 nan 8.230 nan 0.000 0.437 40 H N -0.091 118.978 119.070 -0.001 0.000 2.300 40 H HA 0.237 4.793 4.556 0.000 0.000 0.312 40 H C 0.676 176.008 175.328 0.006 0.000 1.057 40 H CA -0.030 56.017 56.048 -0.001 0.000 1.380 40 H CB -0.196 29.561 29.762 -0.008 0.000 1.424 40 H HN 0.157 nan 8.280 nan 0.000 0.534 41 L N 3.312 124.628 121.223 0.154 0.000 4.145 41 L HA -0.261 4.079 4.340 0.000 0.000 0.495 41 L C 0.456 177.378 176.870 0.087 0.000 0.860 41 L CA 0.966 55.861 54.840 0.092 0.000 0.689 41 L CB -0.580 41.513 42.059 0.056 0.000 1.054 41 L HN 0.172 nan 8.230 nan 0.000 0.935 42 K N 2.044 122.504 120.400 0.101 0.000 2.180 42 K HA 0.497 4.817 4.320 0.000 0.000 0.251 42 K C -0.334 176.334 176.600 0.113 0.000 1.014 42 K CA -0.652 55.706 56.287 0.117 0.000 0.913 42 K CB 0.966 33.555 32.500 0.149 0.000 1.008 42 K HN 0.241 nan 8.250 nan 0.000 0.490 43 V N 2.390 122.365 119.914 0.103 0.000 2.340 43 V HA 0.040 4.160 4.120 0.000 0.000 0.277 43 V C -0.556 175.575 176.094 0.063 0.000 1.017 43 V CA -0.802 61.541 62.300 0.071 0.000 0.820 43 V CB 0.873 32.720 31.823 0.040 0.000 1.028 43 V HN 0.694 nan 8.190 nan 0.000 0.436 44 E N 4.203 124.371 120.200 -0.054 0.000 2.481 44 E HA -0.018 4.332 4.350 0.000 0.000 0.240 44 E C -1.274 175.311 176.600 -0.025 0.000 1.193 44 E CA 0.776 57.019 56.400 -0.262 0.000 0.955 44 E CB -0.227 29.071 29.700 -0.670 0.000 1.006 44 E HN 0.566 nan 8.360 nan 0.000 0.483 45 Y N 4.276 124.524 120.300 -0.086 0.000 2.479 45 Y HA 0.276 4.826 4.550 0.000 0.000 0.338 45 Y C -1.072 174.869 175.900 0.069 0.000 1.055 45 Y CA -0.921 57.146 58.100 -0.055 0.000 1.023 45 Y CB 1.066 39.487 38.460 -0.065 0.000 1.287 45 Y HN 0.531 nan 8.280 nan 0.000 0.447 46 Y N 4.470 124.507 120.300 -0.438 0.000 3.038 46 Y HA -0.229 4.321 4.550 0.000 0.000 0.176 46 Y C 1.322 177.160 175.900 -0.103 0.000 1.628 46 Y CA 0.550 58.502 58.100 -0.245 0.000 1.020 46 Y CB -0.763 37.667 38.460 -0.051 0.000 1.423 46 Y HN 1.205 nan 8.280 nan 0.000 0.418 47 G N 0.013 108.839 108.800 0.043 0.000 2.269 47 G HA2 -0.062 3.898 3.960 0.000 0.000 0.277 47 G HA3 -0.062 3.898 3.960 0.000 0.000 0.277 47 G C 0.023 174.955 174.900 0.053 0.000 1.008 47 G CA 0.443 45.560 45.100 0.028 0.000 0.774 47 G HN 1.642 nan 8.290 nan 0.000 0.511 48 A N -1.050 121.810 122.820 0.067 0.000 2.517 48 A HA 0.651 4.971 4.320 0.000 0.000 0.297 48 A C 0.134 177.778 177.584 0.101 0.000 1.050 48 A CA -0.478 51.626 52.037 0.110 0.000 0.694 48 A CB 0.649 19.722 19.000 0.121 0.000 1.277 48 A HN 0.398 nan 8.150 nan 0.000 0.400 49 H N 2.187 121.301 119.070 0.073 0.000 3.068 49 H HA 0.062 4.618 4.556 0.000 0.000 0.297 49 H C 0.772 176.148 175.328 0.081 0.000 1.135 49 H CA 0.845 56.936 56.048 0.072 0.000 1.207 49 H CB -0.729 29.060 29.762 0.045 0.000 1.307 49 H HN 0.556 nan 8.280 nan 0.000 0.624 50 V N 1.542 121.558 119.914 0.170 0.000 2.613 50 V HA -0.040 4.080 4.120 0.000 0.000 0.289 50 V C -1.970 174.197 176.094 0.121 0.000 0.985 50 V CA -1.336 61.051 62.300 0.145 0.000 1.181 50 V CB -0.483 31.438 31.823 0.163 0.000 0.883 50 V HN 0.184 nan 8.190 nan 0.000 0.465 51 P HA 0.001 nan 4.420 nan 0.000 0.270 51 P C 0.986 178.327 177.300 0.068 0.000 1.227 51 P CA -0.412 62.744 63.100 0.094 0.000 0.788 51 P CB 1.074 32.835 31.700 0.101 0.000 0.926 52 L N 1.612 122.864 121.223 0.049 0.000 2.357 52 L HA -0.234 4.106 4.340 0.000 0.000 0.220 52 L C 2.128 179.018 176.870 0.032 0.000 1.123 52 L CA 1.794 56.649 54.840 0.024 0.000 0.782 52 L CB -1.080 40.980 42.059 0.001 0.000 0.910 52 L HN 0.450 nan 8.230 nan 0.000 0.442 53 N N -0.538 118.187 118.700 0.040 0.000 2.381 53 N HA -0.206 4.534 4.740 0.000 0.000 0.182 53 N C 0.993 176.538 175.510 0.058 0.000 1.025 53 N CA 1.353 54.428 53.050 0.041 0.000 0.888 53 N CB -0.120 38.389 38.487 0.037 0.000 0.965 53 N HN 0.614 nan 8.380 nan 0.000 0.438 54 Q N -0.976 118.864 119.800 0.065 0.000 2.023 54 Q HA 0.280 4.620 4.340 0.000 0.000 0.221 54 Q C -0.126 175.917 176.000 0.072 0.000 0.806 54 Q CA -0.194 55.652 55.803 0.072 0.000 1.052 54 Q CB 0.673 29.453 28.738 0.070 0.000 1.229 54 Q HN 0.247 nan 8.270 nan 0.000 0.440 55 I N -1.186 119.419 120.570 0.059 0.000 3.489 55 I HA 0.484 4.654 4.170 0.000 0.000 0.273 55 I C -0.343 175.781 176.117 0.010 0.000 0.979 55 I CA 0.157 61.455 61.300 -0.003 0.000 2.160 55 I CB 0.188 38.178 38.000 -0.017 0.000 1.637 55 I HN -0.011 nan 8.210 nan 0.000 0.449 56 A N -0.244 122.570 122.820 -0.010 0.000 3.158 56 A HA 0.888 5.208 4.320 0.000 0.000 0.217 56 A C -0.557 176.987 177.584 -0.067 0.000 1.469 56 A CA 0.027 52.047 52.037 -0.030 0.000 0.885 56 A CB 0.233 19.184 19.000 -0.082 0.000 1.662 56 A HN 0.396 nan 8.150 nan 0.000 0.512 57 T N -1.394 113.054 114.554 -0.177 0.000 2.889 57 T HA 0.595 4.945 4.350 0.000 0.000 0.315 57 T C -1.257 173.320 174.700 -0.205 0.000 1.291 57 T CA -0.269 61.699 62.100 -0.220 0.000 1.028 57 T CB 1.552 70.173 68.868 -0.413 0.000 1.235 57 T HN 0.907 nan 8.240 nan 0.000 0.491 58 V N 0.605 120.419 119.914 -0.167 0.000 3.232 58 V HA 0.980 5.100 4.120 0.000 0.000 0.303 58 V C -0.531 175.485 176.094 -0.131 0.000 1.311 58 V CA -0.799 61.411 62.300 -0.150 0.000 1.061 58 V CB 2.237 33.996 31.823 -0.107 0.000 1.085 58 V HN 1.138 nan 8.190 nan 0.000 0.447 59 T N 0.058 114.540 114.554 -0.120 0.000 2.831 59 T HA 0.664 5.014 4.350 0.000 0.000 0.333 59 T C -1.874 172.780 174.700 -0.076 0.000 1.684 59 T CA 0.253 62.297 62.100 -0.093 0.000 1.049 59 T CB 1.544 70.352 68.868 -0.100 0.000 1.518 59 T HN 1.779 nan 8.240 nan 0.000 0.491 60 A N 3.820 126.610 122.820 -0.050 0.000 2.256 60 A HA 0.696 5.016 4.320 0.000 0.000 0.317 60 A C -1.810 175.764 177.584 -0.017 0.000 1.318 60 A CA -1.567 50.453 52.037 -0.029 0.000 0.894 60 A CB 0.590 19.579 19.000 -0.018 0.000 1.165 60 A HN 0.696 nan 8.150 nan 0.000 0.525 61 P HA -0.117 nan 4.420 nan 0.000 0.216 61 P C -0.058 177.249 177.300 0.011 0.000 1.153 61 P CA 1.791 64.899 63.100 0.014 0.000 0.858 61 P CB 0.143 31.876 31.700 0.054 0.000 0.789 62 D N -5.631 114.777 120.400 0.014 0.000 2.643 62 D HA 0.147 4.787 4.640 0.000 0.000 0.283 62 D C -2.620 173.685 176.300 0.008 0.000 1.242 62 D CA -1.850 52.156 54.000 0.010 0.000 0.863 62 D CB 0.142 40.950 40.800 0.012 0.000 1.382 62 D HN -0.232 nan 8.370 nan 0.000 0.444 63 P HA -0.054 nan 4.420 nan 0.000 0.227 63 P C 0.672 177.978 177.300 0.009 0.000 1.145 63 P CA 1.141 64.245 63.100 0.006 0.000 0.769 63 P CB 0.189 31.891 31.700 0.004 0.000 0.769 64 R N -1.606 118.902 120.500 0.012 0.000 2.629 64 R HA 0.294 4.634 4.340 0.000 0.000 0.386 64 R C -0.646 175.669 176.300 0.025 0.000 1.071 64 R CA 0.195 56.305 56.100 0.016 0.000 1.104 64 R CB 0.486 30.793 30.300 0.013 0.000 1.370 64 R HN -0.080 nan 8.270 nan 0.000 0.574 65 T N -0.691 113.880 114.554 0.028 0.000 2.893 65 T HA 0.386 4.736 4.350 0.000 0.000 0.337 65 T C -1.783 172.935 174.700 0.030 0.000 1.587 65 T CA -0.567 61.561 62.100 0.047 0.000 1.066 65 T CB 1.763 70.680 68.868 0.081 0.000 1.414 65 T HN -0.042 nan 8.240 nan 0.000 0.488 66 L N 1.902 123.139 121.223 0.024 0.000 2.409 66 L HA 0.858 5.198 4.340 0.000 0.000 0.262 66 L C -0.946 175.875 176.870 -0.081 0.000 0.992 66 L CA -1.035 53.790 54.840 -0.025 0.000 0.817 66 L CB 2.260 44.302 42.059 -0.028 0.000 1.350 66 L HN 0.584 nan 8.230 nan 0.000 0.411 67 V N 0.741 120.561 119.914 -0.158 0.000 2.443 67 V HA 0.455 4.575 4.120 0.000 0.000 0.293 67 V C -0.284 175.655 176.094 -0.258 0.000 1.021 67 V CA -0.746 61.363 62.300 -0.318 0.000 0.848 67 V CB 1.450 33.029 31.823 -0.407 0.000 0.998 67 V HN 0.379 nan 8.190 nan 0.000 0.424 68 V N 5.841 125.606 119.914 -0.248 0.000 2.149 68 V HA 0.120 4.240 4.120 0.000 0.000 0.245 68 V C 1.022 176.982 176.094 -0.223 0.000 1.349 68 V CA 0.090 62.274 62.300 -0.192 0.000 1.289 68 V CB -0.312 31.429 31.823 -0.135 0.000 1.401 68 V HN 0.942 nan 8.190 nan 0.000 0.501 69 Q N 2.170 121.814 119.800 -0.261 0.000 2.828 69 Q HA 0.015 4.355 4.340 0.000 0.000 0.234 69 Q C 0.891 176.692 176.000 -0.331 0.000 1.348 69 Q CA 0.162 55.777 55.803 -0.313 0.000 0.878 69 Q CB 0.140 28.648 28.738 -0.382 0.000 1.721 69 Q HN 0.679 nan 8.270 nan 0.000 0.550 70 S N 0.520 116.091 115.700 -0.215 0.000 2.525 70 S HA -0.019 4.451 4.470 0.000 0.000 0.285 70 S C 0.748 175.302 174.600 -0.076 0.000 1.283 70 S CA -0.326 57.788 58.200 -0.143 0.000 1.072 70 S CB 0.320 63.466 63.200 -0.089 0.000 0.867 70 S HN 0.696 nan 8.310 nan 0.000 0.492 71 W N 2.868 124.096 121.300 -0.120 0.000 2.402 71 W HA 0.004 4.664 4.660 0.000 0.000 0.286 71 W C 0.854 177.302 176.519 -0.118 0.000 1.221 71 W CA -0.062 57.218 57.345 -0.108 0.000 1.257 71 W CB 0.132 29.526 29.460 -0.110 0.000 1.120 71 W HN 0.666 nan 8.180 nan 0.000 0.551 72 D N -0.719 119.739 120.400 0.096 0.000 2.225 72 D HA 0.013 4.653 4.640 0.000 0.000 0.248 72 D C 1.077 177.384 176.300 0.012 0.000 1.096 72 D CA -0.121 53.873 54.000 -0.009 0.000 0.863 72 D CB 1.365 42.044 40.800 -0.201 0.000 1.156 72 D HN -0.023 nan 8.370 nan 0.000 0.450 73 Q N 2.169 121.990 119.800 0.033 0.000 2.443 73 Q HA -0.164 4.176 4.340 0.000 0.000 0.213 73 Q C 1.025 177.039 176.000 0.023 0.000 0.982 73 Q CA 1.206 57.028 55.803 0.031 0.000 0.894 73 Q CB -0.253 28.505 28.738 0.034 0.000 0.947 73 Q HN 0.417 nan 8.270 nan 0.000 0.480 74 N N -0.478 118.238 118.700 0.028 0.000 2.273 74 N HA 0.143 4.883 4.740 0.000 0.000 0.192 74 N C 1.117 176.655 175.510 0.047 0.000 1.132 74 N CA 0.640 53.717 53.050 0.045 0.000 0.887 74 N CB 0.227 38.757 38.487 0.071 0.000 1.048 74 N HN 0.284 nan 8.380 nan 0.000 0.490 75 A N 1.163 123.982 122.820 -0.003 0.000 2.121 75 A HA -0.044 4.276 4.320 0.000 0.000 0.218 75 A C 2.016 179.579 177.584 -0.034 0.000 1.154 75 A CA 0.420 52.424 52.037 -0.056 0.000 0.679 75 A CB -0.460 18.393 19.000 -0.246 0.000 0.795 75 A HN 0.327 nan 8.150 nan 0.000 0.458 76 L N -0.688 120.518 121.223 -0.027 0.000 2.265 76 L HA -0.117 4.223 4.340 0.000 0.000 0.215 76 L C 1.799 178.661 176.870 -0.014 0.000 1.117 76 L CA 1.759 56.580 54.840 -0.032 0.000 0.782 76 L CB -0.127 41.915 42.059 -0.028 0.000 0.914 76 L HN 0.196 nan 8.230 nan 0.000 0.441 77 K N -0.621 119.782 120.400 0.005 0.000 2.323 77 K HA 0.243 4.563 4.320 0.000 0.000 0.197 77 K C 1.997 178.607 176.600 0.017 0.000 1.043 77 K CA 0.894 57.188 56.287 0.013 0.000 0.997 77 K CB -0.344 32.167 32.500 0.019 0.000 0.807 77 K HN 0.362 nan 8.250 nan 0.000 0.497 78 A N 1.514 124.350 122.820 0.026 0.000 1.898 78 A HA -0.066 4.254 4.320 0.000 0.000 0.216 78 A C 2.142 179.737 177.584 0.019 0.000 1.181 78 A CA 1.108 53.166 52.037 0.036 0.000 0.620 78 A CB -0.398 18.650 19.000 0.079 0.000 0.819 78 A HN 0.140 nan 8.150 nan 0.000 0.442 79 I N -0.425 120.147 120.570 0.003 0.000 2.406 79 I HA -0.112 4.058 4.170 0.000 0.000 0.249 79 I C 2.270 178.389 176.117 0.002 0.000 1.122 79 I CA 1.395 62.694 61.300 -0.002 0.000 1.431 79 I CB -0.289 37.697 38.000 -0.024 0.000 1.087 79 I HN 0.410 nan 8.210 nan 0.000 0.424 80 E N 2.430 122.630 120.200 -0.000 0.000 2.049 80 E HA -0.289 4.061 4.350 0.000 0.000 0.198 80 E C 2.004 178.612 176.600 0.013 0.000 1.007 80 E CA 2.161 58.565 56.400 0.006 0.000 0.809 80 E CB -0.298 29.407 29.700 0.009 0.000 0.749 80 E HN 0.588 nan 8.360 nan 0.000 0.450 81 K N -0.521 119.888 120.400 0.015 0.000 2.366 81 K HA 0.202 4.522 4.320 0.000 0.000 0.198 81 K C 1.863 178.478 176.600 0.025 0.000 1.044 81 K CA 0.888 57.187 56.287 0.019 0.000 0.973 81 K CB 0.069 32.579 32.500 0.017 0.000 0.767 81 K HN 0.139 nan 8.250 nan 0.000 0.475 82 A N 1.566 124.402 122.820 0.026 0.000 2.238 82 A HA 0.087 4.407 4.320 0.000 0.000 0.208 82 A C 1.859 179.465 177.584 0.035 0.000 1.177 82 A CA 0.195 52.255 52.037 0.038 0.000 0.804 82 A CB -0.411 18.613 19.000 0.039 0.000 0.823 82 A HN 0.184 nan 8.150 nan 0.000 0.482 83 I N 0.862 121.447 120.570 0.026 0.000 2.361 83 I HA -0.164 4.006 4.170 0.000 0.000 0.251 83 I C 1.892 178.025 176.117 0.027 0.000 1.133 83 I CA 1.071 62.385 61.300 0.023 0.000 1.413 83 I CB -1.240 36.771 38.000 0.019 0.000 1.073 83 I HN 0.575 nan 8.210 nan 0.000 0.424 84 R N 0.770 121.287 120.500 0.028 0.000 2.650 84 R HA 0.091 4.431 4.340 0.000 0.000 0.232 84 R C 0.248 176.568 176.300 0.033 0.000 1.247 84 R CA -0.372 55.745 56.100 0.028 0.000 1.061 84 R CB 0.075 30.390 30.300 0.026 0.000 1.279 84 R HN 0.032 nan 8.270 nan 0.000 0.549 85 D N -1.314 119.104 120.400 0.030 0.000 3.079 85 D HA -0.152 4.488 4.640 0.000 0.000 0.214 85 D C -0.796 175.518 176.300 0.022 0.000 1.145 85 D CA 1.514 55.532 54.000 0.030 0.000 0.958 85 D CB -0.758 40.070 40.800 0.046 0.000 1.117 85 D HN 0.482 nan 8.370 nan 0.000 0.416 86 S N -1.441 114.273 115.700 0.022 0.000 2.790 86 S HA 0.247 4.717 4.470 0.000 0.000 0.292 86 S C -0.197 174.416 174.600 0.021 0.000 1.197 86 S CA -0.045 58.167 58.200 0.020 0.000 0.851 86 S CB 1.381 64.596 63.200 0.024 0.000 1.217 86 S HN 0.074 nan 8.310 nan 0.000 0.526 87 D N 0.892 121.305 120.400 0.023 0.000 2.378 87 D HA -0.027 4.613 4.640 0.000 0.000 0.222 87 D C 1.421 177.735 176.300 0.024 0.000 0.980 87 D CA 0.872 54.886 54.000 0.024 0.000 0.907 87 D CB -0.411 40.406 40.800 0.028 0.000 0.899 87 D HN 0.361 nan 8.370 nan 0.000 0.527 88 L N -0.011 121.227 121.223 0.024 0.000 1.995 88 L HA 0.243 4.583 4.340 0.000 0.000 0.206 88 L C 2.256 179.139 176.870 0.021 0.000 1.098 88 L CA 0.647 55.500 54.840 0.023 0.000 0.762 88 L CB -1.346 40.727 42.059 0.024 0.000 0.900 88 L HN 0.194 nan 8.230 nan 0.000 0.441 89 G N 0.568 109.381 108.800 0.022 0.000 2.212 89 G HA2 -0.266 3.694 3.960 0.000 0.000 0.267 89 G HA3 -0.266 3.694 3.960 0.000 0.000 0.267 89 G C 0.179 175.090 174.900 0.019 0.000 1.002 89 G CA 0.622 45.734 45.100 0.020 0.000 0.729 89 G HN 0.174 nan 8.290 nan 0.000 0.517 90 L N -1.151 120.084 121.223 0.020 0.000 2.505 90 L HA 0.448 4.788 4.340 0.000 0.000 0.226 90 L C 1.173 178.056 176.870 0.020 0.000 1.211 90 L CA -0.251 54.601 54.840 0.020 0.000 0.828 90 L CB 0.449 42.521 42.059 0.021 0.000 1.331 90 L HN 0.189 nan 8.230 nan 0.000 0.513 91 N N -0.504 118.209 118.700 0.022 0.000 2.752 91 N HA 0.353 5.093 4.740 0.000 0.000 0.260 91 N C -2.572 172.957 175.510 0.031 0.000 1.562 91 N CA -1.068 51.996 53.050 0.024 0.000 0.788 91 N CB 0.804 39.304 38.487 0.020 0.000 1.192 91 N HN 0.415 nan 8.380 nan 0.000 0.503 92 P HA 0.155 nan 4.420 nan 0.000 0.275 92 P C 0.052 177.394 177.300 0.070 0.000 1.270 92 P CA -0.262 62.873 63.100 0.057 0.000 0.791 92 P CB 0.778 32.504 31.700 0.044 0.000 1.089 93 S N -0.254 115.520 115.700 0.123 0.000 2.393 93 S HA 0.212 4.682 4.470 0.000 0.000 0.255 93 S C 0.475 175.147 174.600 0.121 0.000 1.210 93 S CA -0.132 58.145 58.200 0.130 0.000 1.013 93 S CB -0.274 63.034 63.200 0.181 0.000 1.055 93 S HN 0.557 nan 8.310 nan 0.000 0.483 94 N N -0.201 118.582 118.700 0.139 0.000 2.528 94 N HA 0.159 4.899 4.740 0.000 0.000 0.266 94 N C -1.513 174.062 175.510 0.109 0.000 1.528 94 N CA -0.074 53.029 53.050 0.088 0.000 0.959 94 N CB 0.224 38.740 38.487 0.048 0.000 1.430 94 N HN 0.208 nan 8.380 nan 0.000 0.511 95 K N 0.936 121.471 120.400 0.225 0.000 2.273 95 K HA 0.618 4.938 4.320 0.000 0.000 0.287 95 K C 0.766 177.470 176.600 0.175 0.000 1.089 95 K CA 0.827 57.248 56.287 0.224 0.000 0.909 95 K CB -0.004 32.670 32.500 0.290 0.000 1.123 95 K HN 0.360 nan 8.250 nan 0.000 0.473 96 G N 3.462 112.309 108.800 0.078 0.000 2.693 96 G HA2 -0.315 3.645 3.960 0.000 0.000 0.226 96 G HA3 -0.315 3.645 3.960 0.000 0.000 0.226 96 G C 0.380 175.268 174.900 -0.019 0.000 1.354 96 G CA 0.036 45.155 45.100 0.032 0.000 0.873 96 G HN 0.718 nan 8.290 nan 0.000 0.562 97 D N 0.615 120.987 120.400 -0.046 0.000 2.264 97 D HA 0.234 4.874 4.640 0.000 0.000 0.208 97 D C 1.158 177.363 176.300 -0.158 0.000 0.966 97 D CA 1.691 55.640 54.000 -0.085 0.000 0.864 97 D CB -0.242 40.505 40.800 -0.090 0.000 0.933 97 D HN 1.387 nan 8.370 nan 0.000 0.499 98 A N 1.094 123.790 122.820 -0.208 0.000 2.271 98 A HA 0.515 4.835 4.320 0.000 0.000 0.317 98 A C 0.456 177.723 177.584 -0.529 0.000 1.245 98 A CA -0.721 51.111 52.037 -0.341 0.000 0.857 98 A CB 0.753 19.532 19.000 -0.369 0.000 1.175 98 A HN 0.212 nan 8.150 nan 0.000 0.512 99 L N 0.714 121.690 121.223 -0.412 0.000 2.420 99 L HA 0.242 4.582 4.340 0.000 0.000 0.198 99 L C -0.654 175.792 176.870 -0.706 0.000 1.165 99 L CA 0.021 54.647 54.840 -0.357 0.000 0.863 99 L CB 0.097 42.066 42.059 -0.149 0.000 1.371 99 L HN 0.684 nan 8.230 nan 0.000 0.536 100 Y N -0.127 120.158 120.300 -0.023 0.000 2.301 100 Y HA 0.430 4.980 4.550 0.000 0.000 0.325 100 Y C -0.624 175.267 175.900 -0.015 0.000 1.103 100 Y CA -0.412 57.676 58.100 -0.021 0.000 1.182 100 Y CB 1.028 39.478 38.460 -0.018 0.000 1.139 100 Y HN 0.173 nan 8.280 nan 0.000 0.443 101 I N 3.439 124.061 120.570 0.087 0.000 2.405 101 I HA 0.303 4.473 4.170 0.000 0.000 0.280 101 I C -0.232 175.917 176.117 0.054 0.000 1.027 101 I CA -0.600 60.733 61.300 0.055 0.000 1.161 101 I CB 0.689 38.700 38.000 0.018 0.000 1.300 101 I HN 0.599 nan 8.210 nan 0.000 0.463 102 N N 6.555 125.288 118.700 0.056 0.000 2.374 102 N HA 0.244 4.984 4.740 0.000 0.000 0.241 102 N C -0.502 175.025 175.510 0.028 0.000 1.262 102 N CA 0.222 53.296 53.050 0.040 0.000 0.880 102 N CB 1.180 39.685 38.487 0.030 0.000 1.105 102 N HN 0.493 nan 8.380 nan 0.000 0.438 103 I N 2.095 122.679 120.570 0.022 0.000 2.714 103 I HA 0.240 4.410 4.170 0.000 0.000 0.276 103 I C -2.225 173.900 176.117 0.014 0.000 1.196 103 I CA -1.485 59.825 61.300 0.017 0.000 1.068 103 I CB 1.498 39.507 38.000 0.015 0.000 1.291 103 I HN 0.310 nan 8.210 nan 0.000 0.530 104 P HA 0.582 nan 4.420 nan 0.000 0.321 104 P C -2.699 174.608 177.300 0.011 0.000 1.304 104 P CA -1.510 61.596 63.100 0.011 0.000 0.759 104 P CB 0.084 31.790 31.700 0.010 0.000 1.385 105 P HA 0.394 nan 4.420 nan 0.000 0.280 105 P C -0.641 176.665 177.300 0.010 0.000 1.272 105 P CA -0.477 62.629 63.100 0.009 0.000 0.819 105 P CB 0.297 32.001 31.700 0.008 0.000 1.122 106 L N -2.355 118.874 121.223 0.011 0.000 2.347 106 L HA 0.733 5.073 4.340 0.000 0.000 0.268 106 L C 0.229 177.105 176.870 0.010 0.000 1.019 106 L CA -0.677 54.169 54.840 0.011 0.000 0.806 106 L CB -0.358 41.709 42.059 0.014 0.000 1.339 106 L HN 0.150 nan 8.230 nan 0.000 0.463 107 T N -1.305 113.255 114.554 0.009 0.000 2.816 107 T HA 0.165 4.515 4.350 0.000 0.000 0.282 107 T C 0.873 175.577 174.700 0.007 0.000 0.993 107 T CA -0.459 61.645 62.100 0.008 0.000 0.994 107 T CB 0.954 69.826 68.868 0.007 0.000 1.025 107 T HN 0.584 nan 8.240 nan 0.000 0.529 108 E N 0.552 120.755 120.200 0.006 0.000 2.216 108 E HA -0.060 4.290 4.350 0.000 0.000 0.192 108 E C 2.001 178.603 176.600 0.004 0.000 0.988 108 E CA 0.763 57.166 56.400 0.005 0.000 0.834 108 E CB 0.063 29.765 29.700 0.003 0.000 0.772 108 E HN 0.651 nan 8.360 nan 0.000 0.479 109 E N 0.278 120.480 120.200 0.004 0.000 2.051 109 E HA -0.123 4.227 4.350 0.000 0.000 0.192 109 E C 2.028 178.631 176.600 0.004 0.000 0.991 109 E CA 0.610 57.013 56.400 0.003 0.000 0.799 109 E CB 0.086 29.788 29.700 0.004 0.000 0.748 109 E HN -0.020 nan 8.360 nan 0.000 0.449 110 R N 0.608 121.112 120.500 0.007 0.000 2.235 110 R HA -0.004 4.336 4.340 0.000 0.000 0.213 110 R C 2.104 178.410 176.300 0.010 0.000 1.059 110 R CA 0.409 56.515 56.100 0.010 0.000 0.997 110 R CB -0.130 30.178 30.300 0.014 0.000 0.884 110 R HN -0.027 nan 8.270 nan 0.000 0.462 111 R N 1.735 122.240 120.500 0.008 0.000 2.073 111 R HA -0.100 4.240 4.340 0.000 0.000 0.234 111 R C 1.888 178.191 176.300 0.005 0.000 1.134 111 R CA 1.753 57.858 56.100 0.008 0.000 0.952 111 R CB -0.133 30.171 30.300 0.006 0.000 0.850 111 R HN 0.235 nan 8.270 nan 0.000 0.433 112 K N -0.136 120.265 120.400 0.002 0.000 1.985 112 K HA -0.086 4.234 4.320 0.000 0.000 0.210 112 K C 1.910 178.506 176.600 -0.006 0.000 1.047 112 K CA 1.465 57.750 56.287 -0.003 0.000 0.932 112 K CB -0.423 32.074 32.500 -0.004 0.000 0.716 112 K HN 0.061 nan 8.250 nan 0.000 0.439 113 D N 0.720 121.118 120.400 -0.004 0.000 2.133 113 D HA -0.128 4.512 4.640 0.000 0.000 0.195 113 D C 1.880 178.176 176.300 -0.006 0.000 0.997 113 D CA 1.175 55.171 54.000 -0.008 0.000 0.840 113 D CB 0.047 40.846 40.800 -0.001 0.000 0.947 113 D HN 0.007 nan 8.370 nan 0.000 0.452 114 L N 0.214 121.442 121.223 0.008 0.000 2.044 114 L HA -0.103 4.237 4.340 0.000 0.000 0.205 114 L C 2.585 179.465 176.870 0.017 0.000 1.075 114 L CA 0.736 55.589 54.840 0.022 0.000 0.747 114 L CB -1.101 40.976 42.059 0.030 0.000 0.903 114 L HN -0.073 nan 8.230 nan 0.000 0.435 115 V N 0.785 120.704 119.914 0.008 0.000 2.233 115 V HA -0.335 3.785 4.120 0.000 0.000 0.247 115 V C 2.782 178.871 176.094 -0.009 0.000 1.050 115 V CA 2.264 64.567 62.300 0.005 0.000 1.010 115 V CB -0.825 30.999 31.823 0.002 0.000 0.637 115 V HN 0.579 nan 8.190 nan 0.000 0.444 116 R N 1.548 122.034 120.500 -0.023 0.000 2.133 116 R HA -0.198 4.142 4.340 0.000 0.000 0.247 116 R C 2.149 178.399 176.300 -0.084 0.000 1.151 116 R CA 2.026 58.098 56.100 -0.045 0.000 0.971 116 R CB -0.945 29.326 30.300 -0.048 0.000 0.866 116 R HN 0.421 nan 8.270 nan 0.000 0.447 117 A N 1.261 124.028 122.820 -0.088 0.000 1.933 117 A HA -0.028 4.292 4.320 0.000 0.000 0.218 117 A C 2.402 179.931 177.584 -0.091 0.000 1.175 117 A CA 1.487 53.419 52.037 -0.174 0.000 0.628 117 A CB -0.355 18.602 19.000 -0.072 0.000 0.814 117 A HN 0.199 nan 8.150 nan 0.000 0.444 118 V N 0.307 120.236 119.914 0.025 0.000 2.244 118 V HA -0.248 3.872 4.120 0.000 0.000 0.244 118 V C 2.575 178.705 176.094 0.060 0.000 1.042 118 V CA 2.125 64.478 62.300 0.089 0.000 1.006 118 V CB -0.852 31.008 31.823 0.062 0.000 0.641 118 V HN 0.531 nan 8.190 nan 0.000 0.446 119 R N -0.220 120.289 120.500 0.015 0.000 2.152 119 R HA -0.193 4.147 4.340 0.000 0.000 0.232 119 R C 2.282 178.578 176.300 -0.006 0.000 1.117 119 R CA 1.337 57.442 56.100 0.009 0.000 0.981 119 R CB -0.331 29.968 30.300 -0.002 0.000 0.870 119 R HN 0.470 nan 8.270 nan 0.000 0.451 120 Q N 0.579 120.342 119.800 -0.061 0.000 1.942 120 Q HA -0.169 4.171 4.340 0.000 0.000 0.203 120 Q C 1.635 177.605 176.000 -0.049 0.000 0.987 120 Q CA 1.785 57.520 55.803 -0.113 0.000 0.844 120 Q CB -0.589 27.995 28.738 -0.257 0.000 0.911 120 Q HN 0.259 nan 8.270 nan 0.000 0.423 121 Y N 0.467 120.766 120.300 -0.001 0.000 2.181 121 Y HA -0.266 4.285 4.550 0.000 0.000 0.284 121 Y C 2.250 178.147 175.900 -0.004 0.000 1.179 121 Y CA 1.149 59.246 58.100 -0.005 0.000 1.179 121 Y CB -1.268 37.186 38.460 -0.009 0.000 0.973 121 Y HN 0.289 nan 8.280 nan 0.000 0.519 122 A N 0.087 122.997 122.820 0.151 0.000 1.859 122 A HA -0.323 3.997 4.320 0.000 0.000 0.217 122 A C 2.221 179.845 177.584 0.067 0.000 1.198 122 A CA 2.187 54.277 52.037 0.089 0.000 0.629 122 A CB -0.927 18.109 19.000 0.060 0.000 0.830 122 A HN 0.437 nan 8.150 nan 0.000 0.446 123 E N 0.073 120.302 120.200 0.048 0.000 2.058 123 E HA -0.217 4.133 4.350 0.000 0.000 0.194 123 E C 1.833 178.459 176.600 0.043 0.000 0.997 123 E CA 1.899 58.320 56.400 0.034 0.000 0.801 123 E CB -0.345 29.364 29.700 0.016 0.000 0.746 123 E HN 0.703 nan 8.360 nan 0.000 0.450 124 E N -0.396 119.838 120.200 0.057 0.000 2.055 124 E HA -0.270 4.080 4.350 0.000 0.000 0.209 124 E C 2.104 178.740 176.600 0.059 0.000 1.036 124 E CA 1.282 57.723 56.400 0.067 0.000 0.849 124 E CB -0.675 29.099 29.700 0.123 0.000 0.767 124 E HN 0.491 nan 8.360 nan 0.000 0.461 125 G N 1.035 109.876 108.800 0.068 0.000 2.491 125 G HA2 -0.319 3.641 3.960 0.000 0.000 0.218 125 G HA3 -0.319 3.641 3.960 0.000 0.000 0.218 125 G C 1.463 176.390 174.900 0.045 0.000 1.180 125 G CA 1.000 46.129 45.100 0.048 0.000 0.774 125 G HN 0.108 nan 8.290 nan 0.000 0.562 126 R N -0.150 120.379 120.500 0.049 0.000 2.113 126 R HA -0.148 4.192 4.340 0.000 0.000 0.244 126 R C 2.695 179.015 176.300 0.034 0.000 1.142 126 R CA 1.709 57.836 56.100 0.045 0.000 0.953 126 R CB -0.954 29.369 30.300 0.040 0.000 0.860 126 R HN 0.354 nan 8.270 nan 0.000 0.438 127 V N 1.077 121.009 119.914 0.030 0.000 2.252 127 V HA -0.310 3.810 4.120 0.000 0.000 0.249 127 V C 2.599 178.704 176.094 0.019 0.000 1.056 127 V CA 2.046 64.359 62.300 0.023 0.000 1.022 127 V CB -1.072 30.764 31.823 0.021 0.000 0.641 127 V HN 0.453 nan 8.190 nan 0.000 0.445 128 A N 0.352 123.184 122.820 0.020 0.000 1.884 128 A HA -0.281 4.039 4.320 0.000 0.000 0.219 128 A C 2.173 179.761 177.584 0.005 0.000 1.197 128 A CA 2.622 54.667 52.037 0.014 0.000 0.637 128 A CB -0.779 18.229 19.000 0.013 0.000 0.827 128 A HN 0.556 nan 8.150 nan 0.000 0.450 129 I N -0.829 119.745 120.570 0.007 0.000 2.151 129 I HA -0.337 3.833 4.170 0.000 0.000 0.243 129 I C 2.725 178.839 176.117 -0.004 0.000 1.080 129 I CA 1.514 62.809 61.300 -0.008 0.000 1.339 129 I CB -0.503 37.512 38.000 0.024 0.000 1.039 129 I HN 0.262 nan 8.210 nan 0.000 0.409 130 R N 1.222 121.728 120.500 0.010 0.000 2.115 130 R HA -0.219 4.121 4.340 0.000 0.000 0.239 130 R C 2.001 178.302 176.300 0.002 0.000 1.133 130 R CA 2.253 58.359 56.100 0.010 0.000 0.935 130 R CB -1.579 28.729 30.300 0.013 0.000 0.853 130 R HN 0.476 nan 8.270 nan 0.000 0.433 131 N N 0.606 119.308 118.700 0.003 0.000 2.094 131 N HA -0.140 4.600 4.740 0.000 0.000 0.191 131 N C 1.960 177.468 175.510 -0.004 0.000 1.023 131 N CA 1.534 54.586 53.050 0.003 0.000 0.857 131 N CB -0.347 38.145 38.487 0.008 0.000 1.013 131 N HN 0.246 nan 8.380 nan 0.000 0.426 132 I N 0.366 120.929 120.570 -0.011 0.000 2.163 132 I HA -0.280 3.890 4.170 0.000 0.000 0.243 132 I C 2.671 178.760 176.117 -0.047 0.000 1.085 132 I CA 0.952 62.234 61.300 -0.030 0.000 1.347 132 I CB -0.313 37.654 38.000 -0.055 0.000 1.044 132 I HN 0.166 nan 8.210 nan 0.000 0.408 133 R N 1.717 122.197 120.500 -0.033 0.000 2.088 133 R HA -0.217 4.123 4.340 0.000 0.000 0.232 133 R C 2.405 178.695 176.300 -0.016 0.000 1.136 133 R CA 1.986 58.074 56.100 -0.020 0.000 0.926 133 R CB -0.737 29.562 30.300 -0.001 0.000 0.837 133 R HN 0.318 nan 8.270 nan 0.000 0.429 134 R N 0.811 121.306 120.500 -0.009 0.000 2.136 134 R HA -0.219 4.121 4.340 0.000 0.000 0.242 134 R C 2.090 178.381 176.300 -0.015 0.000 1.131 134 R CA 2.473 58.568 56.100 -0.007 0.000 0.937 134 R CB -0.404 29.894 30.300 -0.003 0.000 0.863 134 R HN 0.430 nan 8.270 nan 0.000 0.435 135 E N -0.226 119.961 120.200 -0.020 0.000 2.038 135 E HA -0.218 4.132 4.350 0.000 0.000 0.195 135 E C 2.049 178.620 176.600 -0.047 0.000 1.000 135 E CA 1.556 57.939 56.400 -0.029 0.000 0.803 135 E CB -0.242 29.443 29.700 -0.025 0.000 0.750 135 E HN 0.552 nan 8.360 nan 0.000 0.448 136 A N 1.453 124.235 122.820 -0.063 0.000 1.873 136 A HA -0.219 4.101 4.320 0.000 0.000 0.218 136 A C 2.165 179.724 177.584 -0.042 0.000 1.193 136 A CA 1.237 53.231 52.037 -0.071 0.000 0.629 136 A CB -0.752 18.211 19.000 -0.062 0.000 0.826 136 A HN 0.208 nan 8.150 nan 0.000 0.447 137 L N 0.073 121.284 121.223 -0.019 0.000 2.012 137 L HA -0.217 4.123 4.340 0.000 0.000 0.210 137 L C 1.951 178.811 176.870 -0.017 0.000 1.073 137 L CA 2.673 57.509 54.840 -0.006 0.000 0.748 137 L CB -1.703 40.358 42.059 0.004 0.000 0.891 137 L HN 0.423 nan 8.230 nan 0.000 0.431 138 D N -0.358 120.030 120.400 -0.019 0.000 2.127 138 D HA -0.224 4.416 4.640 0.000 0.000 0.190 138 D C 2.200 178.482 176.300 -0.030 0.000 1.000 138 D CA 1.420 55.408 54.000 -0.020 0.000 0.839 138 D CB -0.013 40.776 40.800 -0.019 0.000 0.955 138 D HN 0.254 nan 8.370 nan 0.000 0.446 139 K N -0.057 120.318 120.400 -0.041 0.000 2.044 139 K HA -0.182 4.138 4.320 0.000 0.000 0.210 139 K C 2.142 178.706 176.600 -0.060 0.000 1.049 139 K CA 0.603 56.857 56.287 -0.055 0.000 0.927 139 K CB -0.630 31.827 32.500 -0.072 0.000 0.713 139 K HN 0.159 nan 8.250 nan 0.000 0.443 140 L N 2.287 123.475 121.223 -0.058 0.000 2.043 140 L HA -0.213 4.127 4.340 0.000 0.000 0.212 140 L C 2.115 178.960 176.870 -0.043 0.000 1.075 140 L CA 1.839 56.644 54.840 -0.058 0.000 0.752 140 L CB -0.332 41.708 42.059 -0.032 0.000 0.891 140 L HN 0.072 nan 8.230 nan 0.000 0.432 141 K N -0.280 120.102 120.400 -0.030 0.000 2.009 141 K HA -0.175 4.145 4.320 0.000 0.000 0.210 141 K C 2.009 178.590 176.600 -0.032 0.000 1.049 141 K CA 1.404 57.677 56.287 -0.022 0.000 0.929 141 K CB -0.488 32.003 32.500 -0.015 0.000 0.714 141 K HN 0.331 nan 8.250 nan 0.000 0.440 142 K N 1.013 121.390 120.400 -0.038 0.000 2.127 142 K HA -0.162 4.158 4.320 0.000 0.000 0.208 142 K C 2.303 178.865 176.600 -0.064 0.000 1.047 142 K CA 1.072 57.331 56.287 -0.046 0.000 0.927 142 K CB -0.586 31.886 32.500 -0.046 0.000 0.716 142 K HN 0.045 nan 8.250 nan 0.000 0.450 143 L N 1.003 122.185 121.223 -0.070 0.000 1.989 143 L HA -0.170 4.170 4.340 0.000 0.000 0.211 143 L C 2.562 179.383 176.870 -0.081 0.000 1.071 143 L CA 1.977 56.766 54.840 -0.085 0.000 0.749 143 L CB -1.026 40.977 42.059 -0.092 0.000 0.890 143 L HN 0.183 nan 8.230 nan 0.000 0.431 144 A N -0.920 121.868 122.820 -0.053 0.000 1.917 144 A HA -0.289 4.031 4.320 0.000 0.000 0.219 144 A C 2.374 179.934 177.584 -0.040 0.000 1.182 144 A CA 2.136 54.154 52.037 -0.031 0.000 0.633 144 A CB -0.492 18.503 19.000 -0.009 0.000 0.819 144 A HN 0.424 nan 8.150 nan 0.000 0.448 145 K N -0.894 119.473 120.400 -0.054 0.000 2.062 145 K HA -0.101 4.219 4.320 0.000 0.000 0.205 145 K C 2.085 178.566 176.600 -0.198 0.000 1.051 145 K CA 1.542 57.793 56.287 -0.060 0.000 0.941 145 K CB -0.113 32.365 32.500 -0.038 0.000 0.719 145 K HN 0.581 nan 8.250 nan 0.000 0.440 146 E N 0.969 121.040 120.200 -0.215 0.000 2.008 146 E HA -0.105 4.245 4.350 0.000 0.000 0.191 146 E C 1.769 178.068 176.600 -0.501 0.000 0.986 146 E CA 1.066 57.282 56.400 -0.307 0.000 0.807 146 E CB -0.054 29.543 29.700 -0.171 0.000 0.766 146 E HN 0.168 nan 8.360 nan 0.000 0.450 147 L N 0.029 121.079 121.223 -0.289 0.000 2.622 147 L HA 0.049 4.389 4.340 0.000 0.000 0.233 147 L C -0.217 176.585 176.870 -0.113 0.000 1.156 147 L CA 0.149 54.875 54.840 -0.191 0.000 0.866 147 L CB -0.956 41.050 42.059 -0.088 0.000 0.980 147 L HN 0.273 nan 8.230 nan 0.000 0.448 148 H N -0.019 119.045 119.070 -0.010 0.000 2.794 148 H HA -0.079 4.477 4.556 0.000 0.000 0.334 148 H C 0.051 175.376 175.328 -0.005 0.000 1.154 148 H CA 0.277 56.321 56.048 -0.007 0.000 1.129 148 H CB -1.758 28.000 29.762 -0.005 0.000 1.600 148 H HN 0.323 nan 8.280 nan 0.000 0.410 149 L N 0.614 121.879 121.223 0.070 0.000 2.456 149 L HA 0.293 4.633 4.340 0.000 0.000 0.257 149 L C 1.291 178.190 176.870 0.048 0.000 1.162 149 L CA -0.254 54.613 54.840 0.046 0.000 0.808 149 L CB 0.944 43.014 42.059 0.018 0.000 1.136 149 L HN 0.479 nan 8.230 nan 0.000 0.466 150 S N -1.118 114.604 115.700 0.036 0.000 2.617 150 S HA 0.135 4.605 4.470 0.000 0.000 0.283 150 S C 0.768 175.383 174.600 0.026 0.000 1.189 150 S CA -0.644 57.574 58.200 0.030 0.000 1.036 150 S CB 1.567 64.782 63.200 0.025 0.000 1.014 150 S HN 0.764 nan 8.310 nan 0.000 0.522 151 E N 1.181 121.394 120.200 0.022 0.000 2.169 151 E HA -0.304 4.046 4.350 0.000 0.000 0.202 151 E C 0.602 177.214 176.600 0.020 0.000 1.016 151 E CA 2.178 58.590 56.400 0.019 0.000 0.817 151 E CB -0.194 29.515 29.700 0.016 0.000 0.736 151 E HN 0.779 nan 8.360 nan 0.000 0.462 152 D N 0.278 120.691 120.400 0.021 0.000 2.085 152 D HA -0.135 4.505 4.640 0.000 0.000 0.199 152 D C 1.853 178.170 176.300 0.028 0.000 0.981 152 D CA 1.252 55.265 54.000 0.022 0.000 0.834 152 D CB -0.398 40.413 40.800 0.019 0.000 0.992 152 D HN 0.349 nan 8.370 nan 0.000 0.457 153 E N 0.243 120.461 120.200 0.030 0.000 2.070 153 E HA -0.199 4.151 4.350 0.000 0.000 0.197 153 E C 2.179 178.805 176.600 0.043 0.000 1.004 153 E CA 1.873 58.295 56.400 0.038 0.000 0.805 153 E CB -0.311 29.409 29.700 0.034 0.000 0.744 153 E HN 0.429 nan 8.360 nan 0.000 0.451 154 T N 0.557 115.131 114.554 0.033 0.000 2.614 154 T HA -0.170 4.180 4.350 0.000 0.000 0.263 154 T C 1.825 176.549 174.700 0.039 0.000 1.055 154 T CA 0.944 63.062 62.100 0.030 0.000 1.162 154 T CB -0.194 68.686 68.868 0.020 0.000 0.863 154 T HN -0.106 nan 8.240 nan 0.000 0.414 155 K N 1.154 121.573 120.400 0.032 0.000 2.113 155 K HA -0.084 4.236 4.320 0.000 0.000 0.208 155 K C 2.521 179.145 176.600 0.040 0.000 1.047 155 K CA 1.730 58.036 56.287 0.031 0.000 0.928 155 K CB -0.570 31.943 32.500 0.023 0.000 0.716 155 K HN 0.443 nan 8.250 nan 0.000 0.446 156 R N 1.348 121.874 120.500 0.043 0.000 2.082 156 R HA -0.121 4.219 4.340 0.000 0.000 0.234 156 R C 2.134 178.481 176.300 0.078 0.000 1.136 156 R CA 2.148 58.277 56.100 0.048 0.000 0.935 156 R CB -0.992 29.338 30.300 0.050 0.000 0.842 156 R HN 0.145 nan 8.270 nan 0.000 0.430 157 A N 0.860 123.755 122.820 0.124 0.000 1.892 157 A HA -0.243 4.077 4.320 0.000 0.000 0.218 157 A C 2.091 179.793 177.584 0.197 0.000 1.188 157 A CA 2.014 54.193 52.037 0.237 0.000 0.631 157 A CB -0.718 18.384 19.000 0.171 0.000 0.822 157 A HN 0.636 nan 8.150 nan 0.000 0.447 158 E N -0.405 119.859 120.200 0.107 0.000 2.038 158 E HA -0.204 4.146 4.350 0.000 0.000 0.195 158 E C 2.416 179.052 176.600 0.059 0.000 1.000 158 E CA 1.102 57.548 56.400 0.077 0.000 0.803 158 E CB -0.408 29.319 29.700 0.045 0.000 0.750 158 E HN 0.626 nan 8.360 nan 0.000 0.448 159 A N 1.536 124.379 122.820 0.039 0.000 1.903 159 A HA -0.317 4.003 4.320 0.000 0.000 0.219 159 A C 2.095 179.673 177.584 -0.009 0.000 1.191 159 A CA 2.150 54.195 52.037 0.014 0.000 0.638 159 A CB -0.639 18.364 19.000 0.006 0.000 0.823 159 A HN 0.277 nan 8.150 nan 0.000 0.451 160 E N -0.256 119.925 120.200 -0.032 0.000 2.077 160 E HA -0.177 4.173 4.350 0.000 0.000 0.193 160 E C 1.798 178.342 176.600 -0.094 0.000 0.989 160 E CA 1.448 57.753 56.400 -0.159 0.000 0.800 160 E CB -0.217 29.224 29.700 -0.432 0.000 0.746 160 E HN 0.471 nan 8.360 nan 0.000 0.452 161 I N 0.953 121.552 120.570 0.049 0.000 2.118 161 I HA -0.277 3.893 4.170 0.000 0.000 0.241 161 I C 2.492 178.638 176.117 0.049 0.000 1.070 161 I CA 1.547 62.906 61.300 0.098 0.000 1.327 161 I CB -1.529 36.540 38.000 0.116 0.000 1.034 161 I HN 0.330 nan 8.210 nan 0.000 0.405 162 Q N 1.498 121.318 119.800 0.034 0.000 2.045 162 Q HA -0.255 4.085 4.340 0.000 0.000 0.206 162 Q C 2.283 178.301 176.000 0.029 0.000 0.991 162 Q CA 2.241 58.061 55.803 0.029 0.000 0.851 162 Q CB -0.388 28.362 28.738 0.019 0.000 0.911 162 Q HN 0.404 nan 8.270 nan 0.000 0.418 163 K N -0.276 120.128 120.400 0.006 0.000 2.015 163 K HA -0.215 4.105 4.320 0.000 0.000 0.216 163 K C 2.075 178.697 176.600 0.036 0.000 1.052 163 K CA 1.982 58.269 56.287 0.001 0.000 0.937 163 K CB -0.440 32.037 32.500 -0.038 0.000 0.719 163 K HN 0.352 nan 8.250 nan 0.000 0.446 164 I N 0.932 121.533 120.570 0.052 0.000 2.118 164 I HA -0.340 3.830 4.170 0.000 0.000 0.241 164 I C 2.349 178.630 176.117 0.273 0.000 1.070 164 I CA 1.880 63.277 61.300 0.161 0.000 1.327 164 I CB -0.617 37.478 38.000 0.158 0.000 1.034 164 I HN 0.332 nan 8.210 nan 0.000 0.405 165 T N 0.329 114.982 114.554 0.165 0.000 2.580 165 T HA -0.246 4.104 4.350 0.000 0.000 0.265 165 T C 1.581 176.383 174.700 0.170 0.000 1.063 165 T CA 1.917 64.107 62.100 0.150 0.000 1.170 165 T CB -0.517 68.392 68.868 0.069 0.000 0.863 165 T HN 0.353 nan 8.240 nan 0.000 0.418 166 D N 0.971 121.432 120.400 0.101 0.000 2.149 166 D HA -0.131 4.509 4.640 0.000 0.000 0.194 166 D C 2.191 178.533 176.300 0.069 0.000 1.001 166 D CA 1.111 55.153 54.000 0.071 0.000 0.849 166 D CB -0.329 40.493 40.800 0.037 0.000 0.939 166 D HN 0.561 nan 8.370 nan 0.000 0.449 167 E N -0.218 120.021 120.200 0.065 0.000 2.033 167 E HA -0.182 4.168 4.350 0.000 0.000 0.199 167 E C 2.231 178.797 176.600 -0.056 0.000 1.011 167 E CA 0.890 57.272 56.400 -0.031 0.000 0.815 167 E CB -0.304 29.333 29.700 -0.105 0.000 0.755 167 E HN 0.282 nan 8.360 nan 0.000 0.451 168 F N 0.752 120.705 119.950 0.005 0.000 2.161 168 F HA -0.226 4.301 4.527 0.000 0.000 0.300 168 F C 2.364 178.168 175.800 0.008 0.000 1.089 168 F CA 0.653 58.658 58.000 0.009 0.000 1.282 168 F CB -0.260 38.749 39.000 0.015 0.000 1.010 168 F HN 0.097 nan 8.300 nan 0.000 0.485 169 I N 0.081 120.759 120.570 0.180 0.000 2.264 169 I HA -0.321 3.849 4.170 0.000 0.000 0.248 169 I C 2.533 178.684 176.117 0.057 0.000 1.111 169 I CA 1.555 62.916 61.300 0.102 0.000 1.382 169 I CB -1.496 36.549 38.000 0.075 0.000 1.060 169 I HN 0.114 nan 8.210 nan 0.000 0.418 170 A N 0.199 123.037 122.820 0.030 0.000 1.841 170 A HA -0.206 4.114 4.320 0.000 0.000 0.214 170 A C 2.355 179.933 177.584 -0.009 0.000 1.195 170 A CA 1.347 53.383 52.037 -0.001 0.000 0.611 170 A CB -0.556 18.428 19.000 -0.026 0.000 0.835 170 A HN 0.189 nan 8.150 nan 0.000 0.443 171 K N -0.198 120.182 120.400 -0.034 0.000 2.089 171 K HA -0.218 4.102 4.320 0.000 0.000 0.210 171 K C 2.232 178.836 176.600 0.006 0.000 1.048 171 K CA 1.579 57.844 56.287 -0.037 0.000 0.926 171 K CB -0.591 31.861 32.500 -0.080 0.000 0.714 171 K HN 0.463 nan 8.250 nan 0.000 0.448 172 A N 1.534 124.376 122.820 0.038 0.000 1.873 172 A HA -0.188 4.132 4.320 0.000 0.000 0.215 172 A C 1.960 179.563 177.584 0.032 0.000 1.186 172 A CA 1.807 53.870 52.037 0.044 0.000 0.616 172 A CB -0.457 18.582 19.000 0.065 0.000 0.823 172 A HN 0.284 nan 8.150 nan 0.000 0.442 173 D N -0.727 119.689 120.400 0.028 0.000 2.087 173 D HA -0.213 4.427 4.640 0.000 0.000 0.192 173 D C 2.164 178.472 176.300 0.015 0.000 0.993 173 D CA 1.738 55.751 54.000 0.022 0.000 0.828 173 D CB -0.384 40.426 40.800 0.017 0.000 0.968 173 D HN 0.654 nan 8.370 nan 0.000 0.448 174 Q N 0.568 120.372 119.800 0.006 0.000 2.029 174 Q HA -0.225 4.115 4.340 0.000 0.000 0.209 174 Q C 2.447 178.449 176.000 0.004 0.000 0.999 174 Q CA 1.391 57.194 55.803 0.001 0.000 0.857 174 Q CB -0.462 28.270 28.738 -0.010 0.000 0.926 174 Q HN 0.152 nan 8.270 nan 0.000 0.415 175 L N 1.092 122.318 121.223 0.004 0.000 2.051 175 L HA -0.225 4.115 4.340 0.000 0.000 0.214 175 L C 2.653 179.532 176.870 0.015 0.000 1.076 175 L CA 2.240 57.083 54.840 0.006 0.000 0.758 175 L CB -1.148 40.913 42.059 0.004 0.000 0.890 175 L HN 0.410 nan 8.230 nan 0.000 0.433 176 A N -0.907 121.927 122.820 0.023 0.000 1.877 176 A HA -0.243 4.077 4.320 0.000 0.000 0.216 176 A C 2.325 179.925 177.584 0.027 0.000 1.186 176 A CA 1.721 53.779 52.037 0.034 0.000 0.620 176 A CB -0.626 18.397 19.000 0.039 0.000 0.822 176 A HN 0.534 nan 8.150 nan 0.000 0.443 177 E N 0.327 120.538 120.200 0.018 0.000 2.204 177 E HA -0.217 4.133 4.350 0.000 0.000 0.195 177 E C 1.738 178.346 176.600 0.012 0.000 0.990 177 E CA 1.447 57.855 56.400 0.014 0.000 0.821 177 E CB -0.184 29.522 29.700 0.009 0.000 0.750 177 E HN 0.640 nan 8.360 nan 0.000 0.477 178 K N 0.292 120.698 120.400 0.011 0.000 2.021 178 K HA -0.082 4.238 4.320 0.000 0.000 0.205 178 K C 2.286 178.894 176.600 0.013 0.000 1.047 178 K CA 1.007 57.299 56.287 0.009 0.000 0.943 178 K CB -0.139 32.364 32.500 0.005 0.000 0.725 178 K HN -0.114 nan 8.250 nan 0.000 0.439 179 K N 1.937 122.348 120.400 0.018 0.000 2.152 179 K HA -0.176 4.144 4.320 0.000 0.000 0.206 179 K C 1.862 178.479 176.600 0.029 0.000 1.048 179 K CA 1.461 57.763 56.287 0.025 0.000 0.933 179 K CB -0.048 32.472 32.500 0.033 0.000 0.721 179 K HN 0.147 nan 8.250 nan 0.000 0.447 180 E N 0.021 120.237 120.200 0.027 0.000 2.086 180 E HA -0.181 4.169 4.350 0.000 0.000 0.190 180 E C 1.759 178.369 176.600 0.017 0.000 0.975 180 E CA 1.005 57.420 56.400 0.025 0.000 0.813 180 E CB 0.051 29.765 29.700 0.024 0.000 0.768 180 E HN 0.551 nan 8.360 nan 0.000 0.457 181 Q N 0.549 120.357 119.800 0.014 0.000 2.364 181 Q HA -0.129 4.211 4.340 0.000 0.000 0.209 181 Q C 1.367 177.373 176.000 0.010 0.000 0.977 181 Q CA 1.683 57.492 55.803 0.010 0.000 0.885 181 Q CB -0.066 28.677 28.738 0.007 0.000 0.941 181 Q HN 0.316 nan 8.270 nan 0.000 0.464 182 E N 0.278 120.486 120.200 0.013 0.000 2.132 182 E HA 0.098 4.448 4.350 0.000 0.000 0.193 182 E C 1.732 178.341 176.600 0.015 0.000 0.951 182 E CA 0.535 56.942 56.400 0.012 0.000 0.843 182 E CB -0.006 29.702 29.700 0.012 0.000 0.807 182 E HN 0.354 nan 8.360 nan 0.000 0.467 183 I N 0.988 121.570 120.570 0.019 0.000 3.291 183 I HA -0.050 4.120 4.170 0.000 0.000 0.279 183 I C 1.637 177.765 176.117 0.018 0.000 1.294 183 I CA 0.497 61.810 61.300 0.022 0.000 1.428 183 I CB 0.420 38.438 38.000 0.031 0.000 1.070 183 I HN 0.095 nan 8.210 nan 0.000 0.478 184 L N -1.390 119.842 121.223 0.015 0.000 2.713 184 L HA 0.451 4.791 4.340 0.000 0.000 0.223 184 L C 1.472 178.348 176.870 0.009 0.000 1.040 184 L CA 0.283 55.130 54.840 0.012 0.000 0.894 184 L CB -0.109 41.957 42.059 0.012 0.000 1.361 184 L HN 0.117 nan 8.230 nan 0.000 0.490 185 G N 0.000 108.806 108.800 0.009 0.000 5.446 185 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 185 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 185 G CA 0.000 45.104 45.100 0.007 0.000 0.502 185 G HN 0.000 nan 8.290 nan 0.000 0.925