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 3hyc_1_C DATA FIRST_RESID 8 DATA SEQUENCE LATCYGPVSA DVMAKAENIR LLILDVDGVL SDGLIYMGNN GEELKAFNVR DATA SEQUENCE DGYGIRCALT SDIEVAIITG RKAKLVEDRC ATLGITHLYQ GQSNKLIAFS DATA SEQUENCE DLLEKLAIAP ENVAYVGDDL IDWPVMEKVG LSVAVADAHP LLIPRADYVT DATA SEQUENCE RIAGGRGAVR EVCDLLLLAQ GKLDEAKGQS I 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 8 L HA 0.000 nan 4.340 nan 0.000 0.249 8 L C 0.000 176.891 176.870 0.035 0.000 1.165 8 L CA 0.000 54.855 54.840 0.026 0.000 0.813 8 L CB 0.000 42.070 42.059 0.019 0.000 0.961 9 A N 0.833 123.673 122.820 0.033 0.000 2.301 9 A HA 0.743 5.063 4.320 0.000 0.000 0.298 9 A C -0.027 177.585 177.584 0.046 0.000 1.185 9 A CA 0.101 52.163 52.037 0.041 0.000 0.830 9 A CB 0.907 19.925 19.000 0.031 0.000 1.112 9 A HN 0.656 nan 8.150 nan 0.000 0.508 10 T N -1.598 112.999 114.554 0.071 0.000 2.919 10 T HA 0.326 4.676 4.350 0.000 0.000 0.282 10 T C 1.099 175.837 174.700 0.065 0.000 1.020 10 T CA 0.029 62.184 62.100 0.091 0.000 0.994 10 T CB 0.691 69.654 68.868 0.158 0.000 1.180 10 T HN 1.324 nan 8.240 nan 0.000 0.566 11 C N -0.508 118.798 119.300 0.009 0.000 2.522 11 C HA 0.323 4.784 4.460 0.000 0.000 0.271 11 C C 1.387 176.210 174.990 -0.280 0.000 1.425 11 C CA -0.497 58.422 59.018 -0.166 0.000 1.751 11 C CB -2.338 25.237 27.740 -0.275 0.000 1.775 11 C HN 0.792 nan 8.230 nan 0.000 0.557 12 Y N 1.980 122.313 120.300 0.055 0.000 2.507 12 Y HA 0.489 5.039 4.550 0.000 0.000 0.254 12 Y C 1.490 177.431 175.900 0.069 0.000 1.171 12 Y CA 0.503 58.643 58.100 0.067 0.000 1.238 12 Y CB -0.281 38.239 38.460 0.100 0.000 1.148 12 Y HN 0.591 nan 8.280 nan 0.000 0.525 13 G N 0.305 109.209 108.800 0.174 0.000 2.570 13 G HA2 -0.086 3.874 3.960 0.000 0.000 0.686 13 G HA3 -0.086 3.874 3.960 0.000 0.000 0.686 13 G C -3.136 171.847 174.900 0.138 0.000 1.257 13 G CA -1.668 43.509 45.100 0.128 0.000 0.846 13 G HN -0.134 nan 8.290 nan 0.000 0.627 14 P HA 0.411 nan 4.420 nan 0.000 0.267 14 P C 0.463 177.835 177.300 0.119 0.000 1.200 14 P CA 0.091 63.245 63.100 0.090 0.000 0.772 14 P CB 1.048 32.787 31.700 0.066 0.000 0.855 15 V N -0.678 119.297 119.914 0.103 0.000 3.046 15 V HA 0.751 4.872 4.120 0.000 0.000 0.316 15 V C -0.048 176.093 176.094 0.077 0.000 1.104 15 V CA -1.064 61.306 62.300 0.116 0.000 1.006 15 V CB 1.638 33.507 31.823 0.076 0.000 1.058 15 V HN 0.586 nan 8.190 nan 0.000 0.440 16 S N 1.491 117.242 115.700 0.084 0.000 2.580 16 S HA 0.595 5.065 4.470 0.000 0.000 0.274 16 S C 1.333 175.958 174.600 0.041 0.000 1.329 16 S CA 0.033 58.269 58.200 0.060 0.000 1.036 16 S CB 1.231 64.471 63.200 0.067 0.000 0.919 16 S HN 1.924 nan 8.310 nan 0.000 0.515 17 A N 1.962 124.801 122.820 0.033 0.000 1.948 17 A HA -0.154 4.166 4.320 0.000 0.000 0.220 17 A C 1.816 179.414 177.584 0.022 0.000 1.177 17 A CA 1.876 53.927 52.037 0.023 0.000 0.636 17 A CB -1.038 17.975 19.000 0.021 0.000 0.815 17 A HN 0.913 nan 8.150 nan 0.000 0.449 18 D N -0.260 120.157 120.400 0.030 0.000 2.104 18 D HA -0.119 4.521 4.640 0.000 0.000 0.194 18 D C 2.074 178.393 176.300 0.031 0.000 0.994 18 D CA 1.565 55.584 54.000 0.032 0.000 0.830 18 D CB -0.571 40.253 40.800 0.039 0.000 0.959 18 D HN 0.234 nan 8.370 nan 0.000 0.452 19 V N 1.006 120.943 119.914 0.038 0.000 2.343 19 V HA -0.252 3.868 4.120 0.000 0.000 0.247 19 V C 2.387 178.470 176.094 -0.019 0.000 1.051 19 V CA 1.373 63.686 62.300 0.023 0.000 1.036 19 V CB -0.344 31.505 31.823 0.044 0.000 0.654 19 V HN 0.118 nan 8.190 nan 0.000 0.451 20 M N 0.352 119.944 119.600 -0.015 0.000 2.132 20 M HA -0.020 4.460 4.480 0.000 0.000 0.263 20 M C 2.058 178.351 176.300 -0.012 0.000 1.065 20 M CA 2.011 57.297 55.300 -0.023 0.000 1.122 20 M CB -0.699 31.895 32.600 -0.010 0.000 1.365 20 M HN 0.267 nan 8.290 nan 0.000 0.411 21 A N -0.190 122.630 122.820 0.001 0.000 1.877 21 A HA -0.209 4.111 4.320 0.000 0.000 0.216 21 A C 2.172 179.758 177.584 0.004 0.000 1.186 21 A CA 1.991 54.031 52.037 0.005 0.000 0.620 21 A CB -0.675 18.331 19.000 0.010 0.000 0.822 21 A HN 0.564 nan 8.150 nan 0.000 0.443 22 K N -0.390 120.014 120.400 0.007 0.000 2.147 22 K HA -0.032 4.288 4.320 0.000 0.000 0.205 22 K C 2.149 178.751 176.600 0.002 0.000 1.049 22 K CA 1.019 57.313 56.287 0.012 0.000 0.936 22 K CB -0.246 32.268 32.500 0.023 0.000 0.722 22 K HN 0.469 nan 8.250 nan 0.000 0.446 23 A N 1.358 124.169 122.820 -0.015 0.000 1.930 23 A HA -0.119 4.201 4.320 0.000 0.000 0.215 23 A C 1.705 179.280 177.584 -0.015 0.000 1.176 23 A CA 0.937 52.958 52.037 -0.027 0.000 0.632 23 A CB -0.202 18.762 19.000 -0.061 0.000 0.819 23 A HN 0.236 nan 8.150 nan 0.000 0.445 24 E N 0.172 120.366 120.200 -0.010 0.000 2.333 24 E HA -0.161 4.189 4.350 0.000 0.000 0.200 24 E C 0.906 177.506 176.600 -0.001 0.000 1.010 24 E CA 0.900 57.298 56.400 -0.005 0.000 0.841 24 E CB -0.092 29.606 29.700 -0.002 0.000 0.757 24 E HN 0.516 nan 8.360 nan 0.000 0.508 25 N N 0.108 118.808 118.700 0.001 0.000 2.254 25 N HA 0.019 4.760 4.740 0.000 0.000 0.190 25 N C -0.037 175.477 175.510 0.007 0.000 1.107 25 N CA 0.112 53.165 53.050 0.005 0.000 0.869 25 N CB 0.609 39.101 38.487 0.009 0.000 0.983 25 N HN 0.043 nan 8.380 nan 0.000 0.487 26 I N 1.459 122.033 120.570 0.006 0.000 2.533 26 I HA 0.041 4.211 4.170 0.000 0.000 0.284 26 I C 1.528 177.648 176.117 0.004 0.000 1.109 26 I CA 0.433 61.739 61.300 0.010 0.000 1.412 26 I CB 0.894 38.900 38.000 0.010 0.000 1.396 26 I HN -0.068 nan 8.210 nan 0.000 0.543 27 R N 3.920 124.422 120.500 0.003 0.000 2.316 27 R HA 0.276 4.616 4.340 0.000 0.000 0.201 27 R C -0.493 175.801 176.300 -0.009 0.000 0.888 27 R CA -0.092 56.006 56.100 -0.004 0.000 1.041 27 R CB 0.694 30.988 30.300 -0.010 0.000 1.115 27 R HN 0.438 nan 8.270 nan 0.000 0.559 28 L N 1.214 122.435 121.223 -0.003 0.000 2.409 28 L HA 0.469 4.809 4.340 0.000 0.000 0.272 28 L C -1.641 175.238 176.870 0.015 0.000 0.980 28 L CA -0.929 53.906 54.840 -0.008 0.000 0.826 28 L CB 1.800 43.841 42.059 -0.031 0.000 1.268 28 L HN -0.168 nan 8.230 nan 0.000 0.407 29 L N 6.340 127.567 121.223 0.007 0.000 2.280 29 L HA 0.637 4.977 4.340 0.000 0.000 0.287 29 L C -1.053 175.809 176.870 -0.014 0.000 1.023 29 L CA -0.012 54.831 54.840 0.004 0.000 0.819 29 L CB 1.019 43.077 42.059 -0.002 0.000 1.212 29 L HN 0.583 nan 8.230 nan 0.000 0.420 30 I N 6.247 126.791 120.570 -0.042 0.000 2.359 30 I HA 0.364 4.534 4.170 0.000 0.000 0.294 30 I C -0.758 175.158 176.117 -0.336 0.000 0.987 30 I CA -0.513 60.708 61.300 -0.131 0.000 1.225 30 I CB 1.331 39.295 38.000 -0.059 0.000 1.366 30 I HN 0.470 nan 8.210 nan 0.000 0.466 31 L N 5.283 126.351 121.223 -0.260 0.000 2.349 31 L HA 0.393 4.733 4.340 0.000 0.000 0.278 31 L C -0.395 176.352 176.870 -0.205 0.000 0.996 31 L CA -0.770 53.929 54.840 -0.235 0.000 0.825 31 L CB 1.755 43.766 42.059 -0.079 0.000 1.243 31 L HN 0.501 nan 8.230 nan 0.000 0.412 32 D N 1.583 121.840 120.400 -0.238 0.000 2.382 32 D HA 0.127 4.767 4.640 0.000 0.000 0.240 32 D C 0.579 176.905 176.300 0.043 0.000 1.146 32 D CA -0.098 53.878 54.000 -0.040 0.000 0.897 32 D CB 1.744 42.581 40.800 0.061 0.000 1.197 32 D HN 0.173 nan 8.370 nan 0.000 0.432 33 V N 1.913 121.881 119.914 0.091 0.000 2.339 33 V HA -0.030 4.090 4.120 0.000 0.000 0.234 33 V C 0.455 176.608 176.094 0.099 0.000 1.053 33 V CA 0.884 63.270 62.300 0.142 0.000 1.042 33 V CB -0.416 31.510 31.823 0.172 0.000 0.678 33 V HN 0.606 nan 8.190 nan 0.000 0.475 34 D N 0.739 121.181 120.400 0.070 0.000 2.401 34 D HA 0.341 4.981 4.640 0.000 0.000 0.254 34 D C 1.140 177.465 176.300 0.041 0.000 1.192 34 D CA 1.363 55.384 54.000 0.035 0.000 0.885 34 D CB 0.874 41.691 40.800 0.029 0.000 1.147 34 D HN 0.591 nan 8.370 nan 0.000 0.478 35 G N 1.275 110.090 108.800 0.024 0.000 2.179 35 G HA2 -0.293 3.667 3.960 0.000 0.000 0.260 35 G HA3 -0.293 3.667 3.960 0.000 0.000 0.260 35 G C 0.803 175.730 174.900 0.046 0.000 0.977 35 G CA 0.387 45.506 45.100 0.032 0.000 0.641 35 G HN 0.473 nan 8.290 nan 0.000 0.533 36 V N -0.460 119.487 119.914 0.055 0.000 3.134 36 V HA 0.328 4.448 4.120 0.000 0.000 0.222 36 V C 2.421 178.561 176.094 0.077 0.000 1.247 36 V CA 1.120 63.456 62.300 0.061 0.000 1.281 36 V CB -0.266 31.591 31.823 0.056 0.000 1.169 36 V HN 0.195 nan 8.190 nan 0.000 0.512 37 L N 1.076 122.365 121.223 0.110 0.000 2.179 37 L HA 0.091 4.431 4.340 0.000 0.000 0.208 37 L C 1.434 178.394 176.870 0.150 0.000 1.096 37 L CA 1.105 56.063 54.840 0.197 0.000 0.779 37 L CB -0.086 42.177 42.059 0.339 0.000 0.922 37 L HN 0.506 nan 8.230 nan 0.000 0.443 38 S N -1.352 114.360 115.700 0.021 0.000 2.722 38 S HA 0.132 4.602 4.470 0.000 0.000 0.292 38 S C 0.426 175.008 174.600 -0.029 0.000 1.135 38 S CA -0.430 57.707 58.200 -0.106 0.000 1.003 38 S CB 1.405 64.482 63.200 -0.204 0.000 1.067 38 S HN 0.259 nan 8.310 nan 0.000 0.546 39 D N -0.875 119.510 120.400 -0.025 0.000 2.352 39 D HA 0.183 4.823 4.640 0.000 0.000 0.232 39 D C 1.358 177.653 176.300 -0.009 0.000 1.055 39 D CA 0.608 54.611 54.000 0.007 0.000 0.891 39 D CB -0.924 39.899 40.800 0.039 0.000 0.897 39 D HN 1.244 nan 8.370 nan 0.000 0.529 40 G N -0.431 108.356 108.800 -0.022 0.000 2.159 40 G HA2 -0.252 3.708 3.960 0.000 0.000 0.256 40 G HA3 -0.252 3.708 3.960 0.000 0.000 0.256 40 G C 0.005 174.871 174.900 -0.057 0.000 0.977 40 G CA 0.424 45.509 45.100 -0.025 0.000 0.652 40 G HN 0.431 nan 8.290 nan 0.000 0.531 41 L N -0.184 120.987 121.223 -0.088 0.000 2.313 41 L HA 0.846 5.186 4.340 0.000 0.000 0.268 41 L C 0.209 176.967 176.870 -0.187 0.000 1.010 41 L CA -1.289 53.436 54.840 -0.191 0.000 0.814 41 L CB 2.132 43.981 42.059 -0.350 0.000 1.304 41 L HN 0.169 nan 8.230 nan 0.000 0.441 42 I N 0.595 121.016 120.570 -0.249 0.000 2.447 42 I HA 0.346 4.516 4.170 0.000 0.000 0.287 42 I C -1.430 174.560 176.117 -0.211 0.000 1.023 42 I CA -0.413 60.807 61.300 -0.133 0.000 1.083 42 I CB 1.416 39.385 38.000 -0.053 0.000 1.245 42 I HN 0.392 nan 8.210 nan 0.000 0.434 43 Y N 7.639 127.921 120.300 -0.029 0.000 2.404 43 Y HA 0.497 5.047 4.550 0.000 0.000 0.344 43 Y C 0.042 175.936 175.900 -0.011 0.000 0.970 43 Y CA -0.505 57.584 58.100 -0.019 0.000 1.180 43 Y CB 1.031 39.478 38.460 -0.022 0.000 1.138 43 Y HN 0.391 nan 8.280 nan 0.000 0.510 44 M N 2.359 122.016 119.600 0.096 0.000 2.578 44 M HA 0.716 5.196 4.480 0.000 0.000 0.321 44 M C 0.439 176.774 176.300 0.059 0.000 1.182 44 M CA -0.567 54.770 55.300 0.062 0.000 0.965 44 M CB 2.165 34.781 32.600 0.027 0.000 1.694 44 M HN 0.798 nan 8.290 nan 0.000 0.461 45 G N 0.143 108.971 108.800 0.046 0.000 2.630 45 G HA2 0.340 4.300 3.960 0.000 0.000 0.296 45 G HA3 0.340 4.300 3.960 0.000 0.000 0.296 45 G C -0.026 174.889 174.900 0.026 0.000 1.285 45 G CA -0.617 44.505 45.100 0.037 0.000 0.958 45 G HN 0.705 nan 8.290 nan 0.000 0.479 46 N N -0.270 118.443 118.700 0.022 0.000 2.309 46 N HA -0.084 4.656 4.740 0.000 0.000 0.182 46 N C 1.216 176.735 175.510 0.015 0.000 1.018 46 N CA 0.737 53.797 53.050 0.016 0.000 0.876 46 N CB 0.026 38.522 38.487 0.014 0.000 0.972 46 N HN 0.566 nan 8.380 nan 0.000 0.434 47 N N -0.159 118.551 118.700 0.016 0.000 2.322 47 N HA 0.190 4.930 4.740 0.000 0.000 0.216 47 N C 0.614 176.134 175.510 0.017 0.000 1.144 47 N CA 0.209 53.268 53.050 0.015 0.000 0.830 47 N CB 0.464 38.959 38.487 0.014 0.000 1.034 47 N HN 0.120 nan 8.380 nan 0.000 0.484 48 G N 0.911 109.723 108.800 0.019 0.000 2.153 48 G HA2 -0.320 3.641 3.960 0.000 0.000 0.252 48 G HA3 -0.320 3.641 3.960 0.000 0.000 0.252 48 G C -0.317 174.598 174.900 0.026 0.000 0.994 48 G CA -0.124 44.989 45.100 0.021 0.000 0.698 48 G HN 0.380 nan 8.290 nan 0.000 0.521 49 E N 0.413 120.630 120.200 0.029 0.000 2.452 49 E HA 0.420 4.770 4.350 0.000 0.000 0.261 49 E C 0.412 177.039 176.600 0.045 0.000 0.987 49 E CA 0.502 56.922 56.400 0.034 0.000 0.926 49 E CB 0.754 30.473 29.700 0.033 0.000 0.934 49 E HN 0.531 nan 8.360 nan 0.000 0.452 50 E N 3.127 123.356 120.200 0.049 0.000 2.244 50 E HA 0.365 4.715 4.350 0.000 0.000 0.260 50 E C -1.541 175.101 176.600 0.070 0.000 0.884 50 E CA -0.624 55.813 56.400 0.062 0.000 0.777 50 E CB 0.632 30.362 29.700 0.051 0.000 1.197 50 E HN 0.288 nan 8.360 nan 0.000 0.416 51 L N 3.578 124.863 121.223 0.104 0.000 2.354 51 L HA 0.592 4.932 4.340 0.000 0.000 0.269 51 L C -0.399 176.554 176.870 0.139 0.000 1.005 51 L CA -0.558 54.330 54.840 0.079 0.000 0.819 51 L CB 2.012 44.069 42.059 -0.004 0.000 1.311 51 L HN 0.456 nan 8.230 nan 0.000 0.423 52 K N 0.876 121.288 120.400 0.020 0.000 2.482 52 K HA 0.901 5.221 4.320 0.000 0.000 0.257 52 K C -1.373 175.067 176.600 -0.267 0.000 0.969 52 K CA -0.907 55.336 56.287 -0.074 0.000 0.842 52 K CB 2.409 34.783 32.500 -0.209 0.000 1.359 52 K HN 0.599 nan 8.250 nan 0.000 0.441 53 A N 2.216 124.853 122.820 -0.306 0.000 2.304 53 A HA 0.694 5.014 4.320 0.000 0.000 0.314 53 A C -1.235 176.119 177.584 -0.384 0.000 1.187 53 A CA -0.531 51.351 52.037 -0.257 0.000 0.810 53 A CB 0.042 18.993 19.000 -0.081 0.000 1.183 53 A HN 0.546 nan 8.150 nan 0.000 0.487 54 F N 0.894 120.864 119.950 0.033 0.000 2.483 54 F HA 0.456 4.983 4.527 0.000 0.000 0.329 54 F C 0.651 176.471 175.800 0.032 0.000 1.064 54 F CA -0.560 57.461 58.000 0.035 0.000 0.986 54 F CB 1.787 40.804 39.000 0.029 0.000 1.218 54 F HN 0.664 nan 8.300 nan 0.000 0.484 55 N N -0.193 118.653 118.700 0.244 0.000 2.430 55 N HA 0.321 5.061 4.740 0.000 0.000 0.292 55 N C 0.327 175.919 175.510 0.136 0.000 1.051 55 N CA -0.348 52.792 53.050 0.149 0.000 0.917 55 N CB 1.801 40.358 38.487 0.118 0.000 1.164 55 N HN 0.451 nan 8.380 nan 0.000 0.484 56 V N 3.594 123.570 119.914 0.104 0.000 2.453 56 V HA -0.092 4.028 4.120 0.000 0.000 0.247 56 V C 2.024 178.183 176.094 0.107 0.000 1.048 56 V CA 1.548 63.904 62.300 0.093 0.000 1.049 56 V CB -0.447 31.417 31.823 0.069 0.000 0.672 56 V HN 0.683 nan 8.190 nan 0.000 0.457 57 R N -0.420 120.139 120.500 0.099 0.000 2.236 57 R HA -0.072 4.268 4.340 0.000 0.000 0.208 57 R C 1.766 178.158 176.300 0.153 0.000 1.036 57 R CA 1.014 57.182 56.100 0.115 0.000 1.001 57 R CB -0.286 30.058 30.300 0.074 0.000 0.896 57 R HN 0.516 nan 8.270 nan 0.000 0.464 58 D N 0.328 120.805 120.400 0.129 0.000 2.097 58 D HA -0.083 4.557 4.640 0.000 0.000 0.197 58 D C 1.949 178.312 176.300 0.105 0.000 0.984 58 D CA 1.463 55.534 54.000 0.118 0.000 0.826 58 D CB -0.488 40.382 40.800 0.115 0.000 0.973 58 D HN 0.293 nan 8.370 nan 0.000 0.460 59 G N -0.172 108.687 108.800 0.099 0.000 2.469 59 G HA2 -0.343 3.617 3.960 0.000 0.000 0.219 59 G HA3 -0.343 3.617 3.960 0.000 0.000 0.219 59 G C 1.641 176.594 174.900 0.088 0.000 1.150 59 G CA 0.953 46.093 45.100 0.067 0.000 0.763 59 G HN 0.319 nan 8.290 nan 0.000 0.561 60 Y N 1.765 122.078 120.300 0.021 0.000 2.181 60 Y HA -0.007 4.543 4.550 0.000 0.000 0.288 60 Y C 2.838 178.752 175.900 0.024 0.000 1.146 60 Y CA 1.696 59.809 58.100 0.022 0.000 1.164 60 Y CB -0.462 38.014 38.460 0.028 0.000 0.982 60 Y HN 0.139 nan 8.280 nan 0.000 0.515 61 G N 0.280 109.196 108.800 0.193 0.000 2.418 61 G HA2 -0.261 3.699 3.960 0.000 0.000 0.217 61 G HA3 -0.261 3.699 3.960 0.000 0.000 0.217 61 G C 1.680 176.585 174.900 0.009 0.000 1.158 61 G CA 1.346 46.512 45.100 0.109 0.000 0.771 61 G HN 0.496 nan 8.290 nan 0.000 0.545 62 I N 0.233 120.806 120.570 0.005 0.000 2.315 62 I HA -0.108 4.062 4.170 0.000 0.000 0.248 62 I C 2.875 178.958 176.117 -0.057 0.000 1.117 62 I CA 0.776 62.065 61.300 -0.020 0.000 1.404 62 I CB -0.073 37.918 38.000 -0.015 0.000 1.071 62 I HN 0.065 nan 8.210 nan 0.000 0.419 63 R N -0.256 120.184 120.500 -0.099 0.000 2.193 63 R HA -0.027 4.313 4.340 0.000 0.000 0.213 63 R C 2.306 178.502 176.300 -0.173 0.000 1.055 63 R CA 0.908 56.929 56.100 -0.133 0.000 0.995 63 R CB -0.712 29.498 30.300 -0.149 0.000 0.893 63 R HN 0.411 nan 8.270 nan 0.000 0.459 64 C N 0.860 120.023 119.300 -0.228 0.000 2.432 64 C HA -0.060 4.401 4.460 0.000 0.000 0.277 64 C C 3.013 177.950 174.990 -0.088 0.000 1.249 64 C CA 0.992 59.900 59.018 -0.184 0.000 1.725 64 C CB -0.945 26.692 27.740 -0.172 0.000 2.028 64 C HN 0.564 nan 8.230 nan 0.000 0.477 65 A N 0.392 123.176 122.820 -0.059 0.000 1.851 65 A HA -0.157 4.163 4.320 0.000 0.000 0.216 65 A C 2.095 179.662 177.584 -0.029 0.000 1.195 65 A CA 1.661 53.680 52.037 -0.030 0.000 0.622 65 A CB -0.826 18.164 19.000 -0.016 0.000 0.831 65 A HN 0.602 nan 8.150 nan 0.000 0.444 66 L N -0.011 121.192 121.223 -0.034 0.000 2.191 66 L HA -0.130 4.210 4.340 0.000 0.000 0.212 66 L C 2.322 179.175 176.870 -0.028 0.000 1.103 66 L CA 1.626 56.453 54.840 -0.023 0.000 0.769 66 L CB -0.513 41.530 42.059 -0.026 0.000 0.908 66 L HN 0.680 nan 8.230 nan 0.000 0.438 67 T N -6.073 108.455 114.554 -0.044 0.000 3.163 67 T HA 0.138 4.488 4.350 0.000 0.000 0.252 67 T C 0.874 175.554 174.700 -0.033 0.000 1.056 67 T CA -0.081 61.995 62.100 -0.041 0.000 0.947 67 T CB 0.285 69.119 68.868 -0.056 0.000 1.016 67 T HN 0.047 nan 8.240 nan 0.000 0.554 68 S N 1.658 117.342 115.700 -0.027 0.000 2.902 68 S HA 0.296 4.766 4.470 0.000 0.000 0.250 68 S C -0.039 174.555 174.600 -0.011 0.000 1.046 68 S CA -0.426 57.763 58.200 -0.018 0.000 1.069 68 S CB -0.066 63.123 63.200 -0.019 0.000 0.967 68 S HN 0.551 nan 8.310 nan 0.000 0.530 69 D N 1.439 121.834 120.400 -0.008 0.000 2.837 69 D HA -0.181 4.459 4.640 0.000 0.000 0.230 69 D C -0.632 175.668 176.300 -0.001 0.000 1.152 69 D CA 0.724 54.722 54.000 -0.002 0.000 0.736 69 D CB -1.369 39.429 40.800 -0.003 0.000 1.084 69 D HN 0.557 nan 8.370 nan 0.000 0.429 70 I N 0.986 121.555 120.570 -0.001 0.000 2.359 70 I HA 0.186 4.356 4.170 0.000 0.000 0.284 70 I C 0.767 176.888 176.117 0.008 0.000 1.018 70 I CA -0.925 60.376 61.300 0.000 0.000 1.173 70 I CB 1.224 39.222 38.000 -0.002 0.000 1.326 70 I HN -0.093 nan 8.210 nan 0.000 0.462 71 E N 4.653 124.860 120.200 0.012 0.000 2.418 71 E HA 0.243 4.593 4.350 0.000 0.000 0.261 71 E C -0.664 175.952 176.600 0.026 0.000 1.070 71 E CA 0.087 56.505 56.400 0.031 0.000 0.931 71 E CB 1.946 31.649 29.700 0.005 0.000 0.954 71 E HN 0.223 nan 8.360 nan 0.000 0.439 72 V N 1.259 121.211 119.914 0.063 0.000 2.638 72 V HA 0.644 4.764 4.120 0.000 0.000 0.306 72 V C -0.343 175.806 176.094 0.091 0.000 1.052 72 V CA -0.674 61.654 62.300 0.048 0.000 0.885 72 V CB 1.754 33.593 31.823 0.025 0.000 0.999 72 V HN 0.755 nan 8.190 nan 0.000 0.424 73 A N 5.307 128.168 122.820 0.067 0.000 2.498 73 A HA 0.977 5.297 4.320 0.000 0.000 0.298 73 A C -1.270 176.366 177.584 0.087 0.000 1.075 73 A CA -0.582 51.530 52.037 0.125 0.000 0.714 73 A CB 1.617 20.702 19.000 0.142 0.000 1.299 73 A HN 0.728 nan 8.150 nan 0.000 0.407 74 I N 1.404 122.055 120.570 0.135 0.000 2.499 74 I HA 0.385 4.555 4.170 0.000 0.000 0.288 74 I C -1.180 175.051 176.117 0.191 0.000 1.048 74 I CA -0.257 61.107 61.300 0.106 0.000 1.062 74 I CB 1.985 40.029 38.000 0.073 0.000 1.238 74 I HN 0.493 nan 8.210 nan 0.000 0.426 75 I N 5.402 126.068 120.570 0.160 0.000 2.354 75 I HA 0.374 4.544 4.170 0.000 0.000 0.286 75 I C -0.113 176.095 176.117 0.152 0.000 1.007 75 I CA -0.057 61.357 61.300 0.190 0.000 1.167 75 I CB 1.672 39.762 38.000 0.150 0.000 1.320 75 I HN 0.460 nan 8.210 nan 0.000 0.458 76 T N 3.694 118.339 114.554 0.152 0.000 2.908 76 T HA 0.389 4.739 4.350 0.000 0.000 0.290 76 T C 0.954 175.716 174.700 0.104 0.000 1.034 76 T CA -0.450 61.722 62.100 0.120 0.000 1.010 76 T CB 1.857 70.792 68.868 0.113 0.000 1.068 76 T HN 0.767 nan 8.240 nan 0.000 0.481 77 G N 1.228 110.079 108.800 0.086 0.000 3.042 77 G HA2 0.226 4.187 3.960 0.000 0.000 0.212 77 G HA3 0.226 4.187 3.960 0.000 0.000 0.212 77 G C 0.431 175.367 174.900 0.060 0.000 1.166 77 G CA 0.030 45.171 45.100 0.069 0.000 0.767 77 G HN 0.564 nan 8.290 nan 0.000 0.546 78 R N -0.184 120.354 120.500 0.063 0.000 2.633 78 R HA 0.193 4.533 4.340 0.000 0.000 0.256 78 R C -1.292 175.041 176.300 0.056 0.000 1.131 78 R CA -0.754 55.378 56.100 0.054 0.000 0.994 78 R CB 0.961 31.288 30.300 0.045 0.000 1.261 78 R HN 0.030 nan 8.270 nan 0.000 0.446 79 K N 2.631 123.060 120.400 0.048 0.000 2.453 79 K HA 0.261 4.581 4.320 0.000 0.000 0.280 79 K C -1.198 175.429 176.600 0.045 0.000 1.045 79 K CA 0.597 56.911 56.287 0.044 0.000 1.059 79 K CB 0.612 33.133 32.500 0.034 0.000 0.901 79 K HN 0.555 nan 8.250 nan 0.000 0.475 80 A N 4.754 127.605 122.820 0.052 0.000 2.375 80 A HA 0.204 4.524 4.320 0.000 0.000 0.295 80 A C 0.454 178.072 177.584 0.057 0.000 1.066 80 A CA -0.811 51.261 52.037 0.058 0.000 0.722 80 A CB 1.411 20.456 19.000 0.076 0.000 1.206 80 A HN 0.909 nan 8.150 nan 0.000 0.435 81 K N 1.627 122.056 120.400 0.048 0.000 2.147 81 K HA -0.164 4.156 4.320 0.000 0.000 0.205 81 K C 1.709 178.342 176.600 0.055 0.000 1.049 81 K CA 2.034 58.345 56.287 0.040 0.000 0.936 81 K CB -0.361 32.158 32.500 0.032 0.000 0.722 81 K HN 0.840 nan 8.250 nan 0.000 0.446 82 L N -1.123 120.152 121.223 0.086 0.000 2.131 82 L HA -0.098 4.242 4.340 0.000 0.000 0.210 82 L C 1.875 178.844 176.870 0.165 0.000 1.092 82 L CA 1.335 56.258 54.840 0.137 0.000 0.759 82 L CB -0.824 41.337 42.059 0.170 0.000 0.903 82 L HN -0.184 nan 8.230 nan 0.000 0.435 83 V N 0.054 120.056 119.914 0.146 0.000 2.407 83 V HA -0.133 3.987 4.120 0.000 0.000 0.245 83 V C 2.619 178.712 176.094 -0.001 0.000 1.041 83 V CA 1.699 64.060 62.300 0.103 0.000 1.040 83 V CB -0.699 31.202 31.823 0.130 0.000 0.671 83 V HN 0.477 nan 8.190 nan 0.000 0.455 84 E N 0.369 120.576 120.200 0.012 0.000 2.058 84 E HA -0.266 4.084 4.350 0.000 0.000 0.194 84 E C 1.981 178.559 176.600 -0.037 0.000 0.997 84 E CA 1.762 58.153 56.400 -0.016 0.000 0.801 84 E CB -0.208 29.489 29.700 -0.005 0.000 0.746 84 E HN 0.578 nan 8.360 nan 0.000 0.450 85 D N -0.091 120.296 120.400 -0.022 0.000 2.097 85 D HA -0.156 4.484 4.640 0.000 0.000 0.195 85 D C 1.965 178.216 176.300 -0.082 0.000 0.989 85 D CA 0.928 54.909 54.000 -0.032 0.000 0.827 85 D CB -0.171 40.629 40.800 0.001 0.000 0.966 85 D HN -0.073 nan 8.370 nan 0.000 0.456 86 R N 0.525 120.937 120.500 -0.145 0.000 2.081 86 R HA -0.054 4.286 4.340 0.000 0.000 0.235 86 R C 2.112 178.259 176.300 -0.255 0.000 1.131 86 R CA 1.158 57.066 56.100 -0.319 0.000 0.960 86 R CB -1.025 28.774 30.300 -0.835 0.000 0.856 86 R HN 0.208 nan 8.270 nan 0.000 0.436 87 C N -0.326 118.861 119.300 -0.187 0.000 2.425 87 C HA 0.078 4.538 4.460 0.000 0.000 0.277 87 C C 2.720 177.650 174.990 -0.100 0.000 1.280 87 C CA 0.617 59.557 59.018 -0.130 0.000 1.744 87 C CB -1.224 26.461 27.740 -0.092 0.000 1.989 87 C HN 0.648 nan 8.230 nan 0.000 0.491 88 A N 0.500 123.268 122.820 -0.087 0.000 1.902 88 A HA -0.179 4.141 4.320 0.000 0.000 0.217 88 A C 2.199 179.744 177.584 -0.065 0.000 1.181 88 A CA 2.544 54.541 52.037 -0.067 0.000 0.623 88 A CB -1.099 17.870 19.000 -0.053 0.000 0.818 88 A HN 0.558 nan 8.150 nan 0.000 0.443 89 T N 0.643 115.154 114.554 -0.073 0.000 2.708 89 T HA -0.085 4.265 4.350 0.000 0.000 0.266 89 T C 1.636 176.299 174.700 -0.061 0.000 1.037 89 T CA 1.610 63.673 62.100 -0.062 0.000 1.146 89 T CB -0.387 68.442 68.868 -0.066 0.000 0.865 89 T HN 0.386 nan 8.240 nan 0.000 0.435 90 L N 0.347 121.522 121.223 -0.080 0.000 2.554 90 L HA 0.278 4.618 4.340 0.000 0.000 0.226 90 L C 1.918 178.752 176.870 -0.061 0.000 1.137 90 L CA 0.378 55.176 54.840 -0.070 0.000 0.863 90 L CB -0.603 41.405 42.059 -0.085 0.000 0.985 90 L HN 0.506 nan 8.230 nan 0.000 0.451 91 G N 1.120 109.883 108.800 -0.062 0.000 2.143 91 G HA2 -0.282 3.678 3.960 0.000 0.000 0.248 91 G HA3 -0.282 3.678 3.960 0.000 0.000 0.248 91 G C 0.213 175.078 174.900 -0.057 0.000 0.991 91 G CA -0.218 44.847 45.100 -0.058 0.000 0.689 91 G HN 0.318 nan 8.290 nan 0.000 0.522 92 I N 1.531 122.065 120.570 -0.060 0.000 2.517 92 I HA 0.281 4.451 4.170 0.000 0.000 0.285 92 I C 1.769 177.842 176.117 -0.073 0.000 1.106 92 I CA 0.833 62.105 61.300 -0.046 0.000 1.402 92 I CB 1.105 39.080 38.000 -0.042 0.000 1.399 92 I HN 0.299 nan 8.210 nan 0.000 0.535 93 T N 0.217 114.709 114.554 -0.103 0.000 2.971 93 T HA 0.092 4.442 4.350 0.000 0.000 0.252 93 T C 0.681 175.209 174.700 -0.286 0.000 1.022 93 T CA 0.023 62.000 62.100 -0.205 0.000 0.980 93 T CB -0.188 68.521 68.868 -0.265 0.000 1.044 93 T HN 0.546 nan 8.240 nan 0.000 0.501 94 H N 1.393 120.422 119.070 -0.067 0.000 2.745 94 H HA 0.553 5.109 4.556 0.000 0.000 0.235 94 H C -0.823 174.457 175.328 -0.080 0.000 1.815 94 H CA -0.602 55.398 56.048 -0.080 0.000 1.321 94 H CB 0.027 29.814 29.762 0.041 0.000 1.716 94 H HN 0.161 nan 8.280 nan 0.000 0.546 95 L N 2.756 123.907 121.223 -0.121 0.000 2.298 95 L HA 0.340 4.680 4.340 0.000 0.000 0.284 95 L C -1.542 175.212 176.870 -0.194 0.000 1.013 95 L CA -0.717 54.084 54.840 -0.067 0.000 0.824 95 L CB 0.204 42.232 42.059 -0.051 0.000 1.221 95 L HN 0.279 nan 8.230 nan 0.000 0.418 96 Y N 3.956 124.293 120.300 0.061 0.000 2.331 96 Y HA 0.603 5.153 4.550 0.000 0.000 0.338 96 Y C 0.040 175.972 175.900 0.053 0.000 0.976 96 Y CA -0.325 57.810 58.100 0.058 0.000 1.137 96 Y CB 1.470 39.972 38.460 0.071 0.000 1.172 96 Y HN 0.535 nan 8.280 nan 0.000 0.478 97 Q N 1.005 120.901 119.800 0.160 0.000 2.394 97 Q HA 0.540 4.880 4.340 0.000 0.000 0.273 97 Q C 0.131 176.192 176.000 0.101 0.000 1.089 97 Q CA -0.633 55.237 55.803 0.111 0.000 0.812 97 Q CB 2.316 31.094 28.738 0.066 0.000 1.353 97 Q HN 0.975 nan 8.270 nan 0.000 0.438 98 G N 1.915 110.766 108.800 0.085 0.000 2.212 98 G HA2 -0.202 3.758 3.960 0.000 0.000 0.255 98 G HA3 -0.202 3.758 3.960 0.000 0.000 0.255 98 G C -0.455 174.489 174.900 0.072 0.000 1.062 98 G CA -0.267 44.874 45.100 0.069 0.000 0.815 98 G HN 0.362 nan 8.290 nan 0.000 0.497 99 Q N 0.428 120.276 119.800 0.080 0.000 2.368 99 Q HA 0.493 4.833 4.340 0.000 0.000 0.256 99 Q C 1.450 177.482 176.000 0.052 0.000 0.980 99 Q CA 0.238 56.083 55.803 0.071 0.000 0.887 99 Q CB 1.525 30.313 28.738 0.085 0.000 1.221 99 Q HN 0.592 nan 8.270 nan 0.000 0.458 100 S N 2.545 118.268 115.700 0.039 0.000 2.329 100 S HA -0.068 4.403 4.470 0.000 0.000 0.215 100 S C 1.029 175.641 174.600 0.021 0.000 1.031 100 S CA 0.467 58.684 58.200 0.028 0.000 0.985 100 S CB -0.072 63.141 63.200 0.022 0.000 0.917 100 S HN 0.541 nan 8.310 nan 0.000 0.441 101 N N 1.490 120.199 118.700 0.015 0.000 2.229 101 N HA 0.194 4.934 4.740 0.000 0.000 0.242 101 N C 0.583 176.097 175.510 0.007 0.000 1.327 101 N CA 0.426 53.478 53.050 0.003 0.000 0.896 101 N CB 0.330 38.816 38.487 -0.000 0.000 1.129 101 N HN 0.432 nan 8.380 nan 0.000 0.490 102 K N -0.295 120.099 120.400 -0.009 0.000 2.574 102 K HA 0.267 4.587 4.320 0.000 0.000 0.215 102 K C 1.563 178.166 176.600 0.005 0.000 1.485 102 K CA -0.037 56.251 56.287 0.002 0.000 1.006 102 K CB 0.343 32.846 32.500 0.004 0.000 1.254 102 K HN 0.284 nan 8.250 nan 0.000 0.580 103 L N 1.524 122.741 121.223 -0.009 0.000 2.201 103 L HA -0.130 4.210 4.340 0.000 0.000 0.212 103 L C 1.946 178.872 176.870 0.094 0.000 1.105 103 L CA 0.738 55.611 54.840 0.055 0.000 0.775 103 L CB -0.394 41.666 42.059 0.003 0.000 0.913 103 L HN 0.159 nan 8.230 nan 0.000 0.440 104 I N 0.451 121.031 120.570 0.017 0.000 2.163 104 I HA -0.221 3.949 4.170 0.000 0.000 0.240 104 I C 2.888 178.949 176.117 -0.094 0.000 1.081 104 I CA 1.657 62.947 61.300 -0.018 0.000 1.353 104 I CB -1.589 36.404 38.000 -0.012 0.000 1.054 104 I HN 0.155 nan 8.210 nan 0.000 0.407 105 A N 0.706 123.416 122.820 -0.184 0.000 1.933 105 A HA -0.260 4.060 4.320 0.000 0.000 0.218 105 A C 2.368 179.706 177.584 -0.411 0.000 1.175 105 A CA 1.482 53.183 52.037 -0.561 0.000 0.628 105 A CB -1.178 17.384 19.000 -0.729 0.000 0.814 105 A HN 0.429 nan 8.150 nan 0.000 0.444 106 F N 1.336 121.124 119.950 -0.270 0.000 2.069 106 F HA -0.229 4.298 4.527 0.000 0.000 0.298 106 F C 2.512 178.230 175.800 -0.137 0.000 1.113 106 F CA 2.167 60.069 58.000 -0.164 0.000 1.214 106 F CB -0.176 38.761 39.000 -0.105 0.000 0.978 106 F HN 0.215 nan 8.300 nan 0.000 0.474 107 S N -0.374 115.174 115.700 -0.253 0.000 2.383 107 S HA -0.223 4.247 4.470 0.000 0.000 0.227 107 S C 1.524 175.977 174.600 -0.246 0.000 1.026 107 S CA 1.424 59.436 58.200 -0.312 0.000 0.981 107 S CB -0.547 62.588 63.200 -0.108 0.000 0.818 107 S HN 0.565 nan 8.310 nan 0.000 0.472 108 D N 1.337 121.628 120.400 -0.182 0.000 2.117 108 D HA -0.045 4.595 4.640 0.000 0.000 0.197 108 D C 1.810 178.061 176.300 -0.082 0.000 0.987 108 D CA 0.833 54.776 54.000 -0.096 0.000 0.829 108 D CB -0.191 40.584 40.800 -0.043 0.000 0.961 108 D HN 0.252 nan 8.370 nan 0.000 0.460 109 L N 0.017 121.145 121.223 -0.159 0.000 2.083 109 L HA -0.145 4.195 4.340 0.000 0.000 0.209 109 L C 2.432 179.188 176.870 -0.190 0.000 1.083 109 L CA 0.551 55.311 54.840 -0.134 0.000 0.752 109 L CB -0.263 41.700 42.059 -0.161 0.000 0.899 109 L HN 0.246 nan 8.230 nan 0.000 0.433 110 L N -0.672 120.373 121.223 -0.297 0.000 2.017 110 L HA -0.195 4.145 4.340 0.000 0.000 0.208 110 L C 2.750 179.525 176.870 -0.159 0.000 1.073 110 L CA 1.334 56.008 54.840 -0.278 0.000 0.745 110 L CB -0.762 41.056 42.059 -0.402 0.000 0.894 110 L HN 0.370 nan 8.230 nan 0.000 0.432 111 E N 0.476 120.599 120.200 -0.127 0.000 2.028 111 E HA -0.214 4.136 4.350 0.000 0.000 0.191 111 E C 2.104 178.680 176.600 -0.041 0.000 0.988 111 E CA 1.047 57.404 56.400 -0.071 0.000 0.799 111 E CB -0.255 29.415 29.700 -0.051 0.000 0.755 111 E HN 0.249 nan 8.360 nan 0.000 0.447 112 K N 0.942 121.330 120.400 -0.021 0.000 2.044 112 K HA -0.079 4.241 4.320 0.000 0.000 0.210 112 K C 2.143 178.746 176.600 0.005 0.000 1.049 112 K CA 1.035 57.333 56.287 0.019 0.000 0.927 112 K CB -0.377 32.169 32.500 0.077 0.000 0.713 112 K HN 0.096 nan 8.250 nan 0.000 0.443 113 L N -0.463 120.739 121.223 -0.035 0.000 2.592 113 L HA 0.240 4.580 4.340 0.000 0.000 0.227 113 L C 0.232 177.078 176.870 -0.040 0.000 1.127 113 L CA 0.102 54.918 54.840 -0.040 0.000 0.884 113 L CB -0.245 41.763 42.059 -0.085 0.000 1.065 113 L HN 0.192 nan 8.230 nan 0.000 0.457 114 A N 1.110 123.903 122.820 -0.045 0.000 2.466 114 A HA -0.214 4.106 4.320 0.000 0.000 0.295 114 A C -0.075 177.480 177.584 -0.047 0.000 1.465 114 A CA 0.783 52.795 52.037 -0.042 0.000 0.744 114 A CB -2.145 16.840 19.000 -0.026 0.000 1.098 114 A HN 0.404 nan 8.150 nan 0.000 0.402 115 I N -0.793 119.736 120.570 -0.068 0.000 2.730 115 I HA 0.656 4.826 4.170 0.000 0.000 0.298 115 I C 0.549 176.619 176.117 -0.079 0.000 1.089 115 I CA -0.273 60.988 61.300 -0.065 0.000 1.041 115 I CB 2.185 40.143 38.000 -0.070 0.000 1.235 115 I HN 0.631 nan 8.210 nan 0.000 0.423 116 A N 5.998 128.788 122.820 -0.050 0.000 2.264 116 A HA 0.626 4.946 4.320 0.000 0.000 0.304 116 A C -2.099 175.477 177.584 -0.015 0.000 1.100 116 A CA -1.437 50.575 52.037 -0.041 0.000 0.839 116 A CB 0.205 19.194 19.000 -0.019 0.000 1.121 116 A HN 0.531 nan 8.150 nan 0.000 0.496 117 P HA -0.191 nan 4.420 nan 0.000 0.218 117 P C 1.154 178.517 177.300 0.105 0.000 1.148 117 P CA 1.594 64.778 63.100 0.141 0.000 0.822 117 P CB 0.125 31.940 31.700 0.191 0.000 0.784 118 E N -0.667 119.566 120.200 0.054 0.000 2.268 118 E HA -0.149 4.201 4.350 0.000 0.000 0.195 118 E C 0.835 177.458 176.600 0.037 0.000 0.995 118 E CA 1.010 57.434 56.400 0.040 0.000 0.836 118 E CB -1.060 28.654 29.700 0.024 0.000 0.763 118 E HN 0.339 nan 8.360 nan 0.000 0.491 119 N N 1.062 119.782 118.700 0.032 0.000 2.398 119 N HA 0.070 4.810 4.740 0.000 0.000 0.188 119 N C -0.175 175.358 175.510 0.037 0.000 1.122 119 N CA 0.132 53.196 53.050 0.023 0.000 0.866 119 N CB 1.054 39.543 38.487 0.004 0.000 0.970 119 N HN 0.005 nan 8.380 nan 0.000 0.462 120 V N 0.785 120.743 119.914 0.074 0.000 2.547 120 V HA 0.694 4.815 4.120 0.000 0.000 0.299 120 V C 0.009 176.168 176.094 0.109 0.000 1.040 120 V CA -1.024 61.342 62.300 0.110 0.000 0.913 120 V CB 1.699 33.655 31.823 0.223 0.000 0.992 120 V HN 0.105 nan 8.190 nan 0.000 0.449 121 A N 3.725 126.606 122.820 0.102 0.000 2.374 121 A HA 0.835 5.155 4.320 0.000 0.000 0.317 121 A C -1.617 176.056 177.584 0.148 0.000 1.094 121 A CA -0.549 51.552 52.037 0.107 0.000 0.765 121 A CB 1.258 20.297 19.000 0.065 0.000 1.268 121 A HN 0.857 nan 8.150 nan 0.000 0.438 122 Y N 1.433 121.752 120.300 0.033 0.000 2.406 122 Y HA 0.543 5.093 4.550 0.000 0.000 0.340 122 Y C -1.064 174.868 175.900 0.053 0.000 0.975 122 Y CA -0.675 57.443 58.100 0.030 0.000 1.056 122 Y CB 2.126 40.577 38.460 -0.015 0.000 1.210 122 Y HN 0.481 nan 8.280 nan 0.000 0.448 123 V N 6.071 125.969 119.914 -0.028 0.000 2.334 123 V HA 0.720 4.841 4.120 0.000 0.000 0.281 123 V C 0.233 176.404 176.094 0.129 0.000 1.016 123 V CA -0.208 62.146 62.300 0.091 0.000 0.832 123 V CB 0.741 32.575 31.823 0.020 0.000 0.999 123 V HN 0.932 nan 8.190 nan 0.000 0.439 124 G N 2.511 111.515 108.800 0.340 0.000 2.685 124 G HA2 0.660 4.620 3.960 0.000 0.000 0.298 124 G HA3 0.660 4.620 3.960 0.000 0.000 0.298 124 G C -0.158 174.857 174.900 0.193 0.000 1.277 124 G CA -0.001 45.310 45.100 0.352 0.000 0.986 124 G HN 0.626 nan 8.290 nan 0.000 0.487 125 D N -1.736 118.760 120.400 0.159 0.000 2.490 125 D HA 0.130 4.770 4.640 0.000 0.000 0.246 125 D C -0.547 175.818 176.300 0.109 0.000 1.196 125 D CA 0.074 54.141 54.000 0.111 0.000 0.812 125 D CB 1.050 41.902 40.800 0.087 0.000 1.191 125 D HN 0.249 nan 8.370 nan 0.000 0.531 126 D N -0.294 120.166 120.400 0.100 0.000 2.652 126 D HA 0.342 4.982 4.640 0.000 0.000 0.285 126 D C 1.223 177.532 176.300 0.016 0.000 1.173 126 D CA -0.651 53.378 54.000 0.049 0.000 0.981 126 D CB 1.705 42.521 40.800 0.027 0.000 1.440 126 D HN -0.155 nan 8.370 nan 0.000 0.485 127 L N 0.846 122.026 121.223 -0.073 0.000 2.156 127 L HA -0.028 4.312 4.340 0.000 0.000 0.208 127 L C 2.276 179.159 176.870 0.023 0.000 1.095 127 L CA 0.755 55.566 54.840 -0.050 0.000 0.770 127 L CB -0.477 41.496 42.059 -0.142 0.000 0.914 127 L HN 0.513 nan 8.230 nan 0.000 0.439 128 I N -2.745 117.827 120.570 0.003 0.000 2.530 128 I HA -0.242 3.928 4.170 0.000 0.000 0.257 128 I C 1.482 177.601 176.117 0.003 0.000 1.179 128 I CA 1.303 62.610 61.300 0.010 0.000 1.440 128 I CB -0.550 37.459 38.000 0.014 0.000 1.087 128 I HN 0.178 nan 8.210 nan 0.000 0.440 129 D N 0.497 120.912 120.400 0.024 0.000 2.277 129 D HA -0.148 4.492 4.640 0.000 0.000 0.208 129 D C 1.728 177.921 176.300 -0.178 0.000 0.962 129 D CA 0.780 54.738 54.000 -0.070 0.000 0.865 129 D CB -0.301 40.555 40.800 0.092 0.000 0.939 129 D HN 0.672 nan 8.370 nan 0.000 0.510 130 W N 1.940 123.110 121.300 -0.218 0.000 2.338 130 W HA -0.120 4.540 4.660 0.000 0.000 0.304 130 W C -1.179 175.192 176.519 -0.248 0.000 1.212 130 W CA 0.813 58.032 57.345 -0.210 0.000 1.264 130 W CB -0.854 28.526 29.460 -0.132 0.000 1.142 130 W HN 0.032 nan 8.180 nan 0.000 0.512 131 P HA -0.220 nan 4.420 nan 0.000 0.216 131 P C 1.728 178.665 177.300 -0.605 0.000 1.153 131 P CA 2.101 64.929 63.100 -0.453 0.000 0.858 131 P CB -0.248 31.300 31.700 -0.253 0.000 0.789 132 V N -1.354 118.169 119.914 -0.650 0.000 2.302 132 V HA -0.189 3.931 4.120 0.000 0.000 0.243 132 V C 2.415 178.015 176.094 -0.822 0.000 1.036 132 V CA 1.673 63.481 62.300 -0.819 0.000 1.020 132 V CB -1.158 30.191 31.823 -0.791 0.000 0.657 132 V HN 0.051 nan 8.190 nan 0.000 0.453 133 M N -0.084 119.027 119.600 -0.815 0.000 2.143 133 M HA -0.281 4.200 4.480 0.000 0.000 0.258 133 M C 2.227 178.114 176.300 -0.689 0.000 1.071 133 M CA 2.151 57.115 55.300 -0.559 0.000 1.088 133 M CB -0.533 31.924 32.600 -0.240 0.000 1.360 133 M HN 0.438 nan 8.290 nan 0.000 0.404 134 E N 0.737 120.207 120.200 -1.215 0.000 2.153 134 E HA -0.198 4.152 4.350 0.000 0.000 0.194 134 E C 1.597 177.869 176.600 -0.547 0.000 0.988 134 E CA 1.135 56.841 56.400 -1.155 0.000 0.811 134 E CB 0.157 29.041 29.700 -1.359 0.000 0.746 134 E HN 0.495 nan 8.360 nan 0.000 0.466 135 K N 0.461 120.553 120.400 -0.512 0.000 2.361 135 K HA 0.042 4.362 4.320 0.000 0.000 0.196 135 K C 0.894 177.395 176.600 -0.166 0.000 1.039 135 K CA 0.424 56.522 56.287 -0.315 0.000 1.001 135 K CB 0.754 33.031 32.500 -0.371 0.000 0.795 135 K HN 0.081 nan 8.250 nan 0.000 0.495 136 V N -2.343 117.455 119.914 -0.194 0.000 2.997 136 V HA 0.400 4.520 4.120 0.000 0.000 0.311 136 V C 1.337 177.432 176.094 0.001 0.000 1.066 136 V CA -0.346 61.938 62.300 -0.028 0.000 1.039 136 V CB 1.289 33.114 31.823 0.004 0.000 1.081 136 V HN 0.146 nan 8.190 nan 0.000 0.467 137 G N 1.171 109.997 108.800 0.044 0.000 2.408 137 G HA2 -0.019 3.941 3.960 0.000 0.000 0.217 137 G HA3 -0.019 3.941 3.960 0.000 0.000 0.217 137 G C 0.428 175.356 174.900 0.047 0.000 1.150 137 G CA 1.004 46.128 45.100 0.040 0.000 0.776 137 G HN 0.781 nan 8.290 nan 0.000 0.542 138 L N 2.000 123.260 121.223 0.062 0.000 2.454 138 L HA 0.474 4.814 4.340 0.000 0.000 0.258 138 L C 0.084 177.024 176.870 0.115 0.000 1.025 138 L CA -0.628 54.260 54.840 0.080 0.000 0.901 138 L CB 1.516 43.611 42.059 0.059 0.000 1.210 138 L HN 0.068 nan 8.230 nan 0.000 0.457 139 S N 3.036 118.813 115.700 0.128 0.000 2.523 139 S HA 0.772 5.242 4.470 0.000 0.000 0.275 139 S C -0.257 174.469 174.600 0.210 0.000 1.281 139 S CA -0.634 57.670 58.200 0.174 0.000 1.050 139 S CB 1.404 64.709 63.200 0.175 0.000 0.937 139 S HN 0.297 nan 8.310 nan 0.000 0.492 140 V N 1.980 122.032 119.914 0.229 0.000 2.656 140 V HA 0.814 4.934 4.120 0.000 0.000 0.307 140 V C 0.053 176.253 176.094 0.178 0.000 1.051 140 V CA -0.823 61.607 62.300 0.216 0.000 0.893 140 V CB 1.553 33.511 31.823 0.225 0.000 0.999 140 V HN 1.179 nan 8.190 nan 0.000 0.426 141 A N 3.854 126.737 122.820 0.105 0.000 2.318 141 A HA 0.824 5.144 4.320 0.000 0.000 0.317 141 A C -0.190 177.402 177.584 0.013 0.000 1.159 141 A CA -0.607 51.469 52.037 0.065 0.000 0.799 141 A CB 1.419 20.437 19.000 0.031 0.000 1.194 141 A HN 1.418 nan 8.150 nan 0.000 0.479 142 V N 0.811 120.743 119.914 0.030 0.000 3.096 142 V HA 0.445 4.565 4.120 0.000 0.000 0.306 142 V C 1.483 177.560 176.094 -0.027 0.000 1.088 142 V CA 0.373 62.675 62.300 0.003 0.000 1.129 142 V CB 0.133 31.971 31.823 0.025 0.000 1.014 142 V HN 1.488 nan 8.190 nan 0.000 0.486 143 A N 2.475 125.269 122.820 -0.043 0.000 1.958 143 A HA -0.191 4.129 4.320 0.000 0.000 0.221 143 A C 1.504 179.066 177.584 -0.037 0.000 1.178 143 A CA 2.077 54.083 52.037 -0.052 0.000 0.642 143 A CB -0.843 18.133 19.000 -0.040 0.000 0.816 143 A HN 1.232 nan 8.150 nan 0.000 0.453 144 D N -0.953 119.435 120.400 -0.020 0.000 2.525 144 D HA 0.493 5.134 4.640 0.000 0.000 0.229 144 D C 0.418 176.714 176.300 -0.008 0.000 1.202 144 D CA 0.251 54.240 54.000 -0.019 0.000 0.828 144 D CB -0.738 40.055 40.800 -0.012 0.000 1.008 144 D HN 0.409 nan 8.370 nan 0.000 0.493 145 A N 0.601 123.423 122.820 0.003 0.000 2.429 145 A HA 0.063 4.384 4.320 0.000 0.000 0.242 145 A C 0.504 178.108 177.584 0.033 0.000 1.088 145 A CA -0.272 51.786 52.037 0.035 0.000 0.784 145 A CB -0.122 18.904 19.000 0.044 0.000 1.038 145 A HN 0.516 nan 8.150 nan 0.000 0.501 146 H N 1.452 120.512 119.070 -0.015 0.000 3.094 146 H HA -0.002 4.555 4.556 0.000 0.000 0.320 146 H C -1.591 173.711 175.328 -0.044 0.000 1.000 146 H CA -0.632 55.400 56.048 -0.027 0.000 1.413 146 H CB 0.674 30.422 29.762 -0.023 0.000 1.405 146 H HN 0.250 nan 8.280 nan 0.000 0.586 147 P HA -0.173 nan 4.420 nan 0.000 0.217 147 P C 1.716 178.998 177.300 -0.029 0.000 1.151 147 P CA 1.240 64.229 63.100 -0.185 0.000 0.849 147 P CB 0.159 31.695 31.700 -0.273 0.000 0.787 148 L N -2.253 119.075 121.223 0.175 0.000 2.291 148 L HA -0.084 4.257 4.340 0.000 0.000 0.214 148 L C 2.250 179.090 176.870 -0.050 0.000 1.120 148 L CA 0.545 55.433 54.840 0.081 0.000 0.799 148 L CB -0.576 41.549 42.059 0.110 0.000 0.925 148 L HN 0.006 nan 8.230 nan 0.000 0.446 149 L N -0.165 121.058 121.223 -0.000 0.000 2.162 149 L HA -0.066 4.274 4.340 0.000 0.000 0.205 149 L C 2.296 179.101 176.870 -0.108 0.000 1.086 149 L CA 1.302 56.084 54.840 -0.096 0.000 0.778 149 L CB -0.126 41.933 42.059 0.001 0.000 0.928 149 L HN 0.044 nan 8.230 nan 0.000 0.446 150 I N 0.529 121.063 120.570 -0.060 0.000 2.113 150 I HA -0.302 3.868 4.170 0.000 0.000 0.242 150 I C -0.401 175.665 176.117 -0.085 0.000 1.057 150 I CA 1.740 63.002 61.300 -0.064 0.000 1.314 150 I CB -1.690 36.272 38.000 -0.063 0.000 1.022 150 I HN 0.316 nan 8.210 nan 0.000 0.408 151 P HA -0.040 nan 4.420 nan 0.000 0.233 151 P C 1.235 178.456 177.300 -0.131 0.000 1.167 151 P CA 1.024 64.063 63.100 -0.102 0.000 0.770 151 P CB -0.047 31.592 31.700 -0.101 0.000 0.837 152 R N -0.426 119.936 120.500 -0.229 0.000 2.193 152 R HA 0.223 4.563 4.340 0.000 0.000 0.213 152 R C 1.046 177.307 176.300 -0.066 0.000 1.055 152 R CA 0.198 56.082 56.100 -0.360 0.000 0.995 152 R CB -0.259 29.410 30.300 -1.052 0.000 0.893 152 R HN 0.140 nan 8.270 nan 0.000 0.459 153 A N 0.999 123.828 122.820 0.014 0.000 2.304 153 A HA 0.099 4.419 4.320 0.000 0.000 0.271 153 A C 0.253 177.913 177.584 0.127 0.000 1.091 153 A CA -0.555 51.568 52.037 0.143 0.000 0.812 153 A CB 0.525 19.597 19.000 0.121 0.000 1.056 153 A HN 0.013 nan 8.150 nan 0.000 0.489 154 D N -1.066 119.432 120.400 0.165 0.000 2.117 154 D HA -0.039 4.601 4.640 0.000 0.000 0.198 154 D C -0.351 176.071 176.300 0.204 0.000 0.982 154 D CA 2.024 56.118 54.000 0.157 0.000 0.828 154 D CB 0.026 40.916 40.800 0.149 0.000 0.967 154 D HN 0.512 nan 8.370 nan 0.000 0.464 155 Y N -0.020 120.311 120.300 0.052 0.000 2.457 155 Y HA 0.383 4.933 4.550 0.000 0.000 0.343 155 Y C -1.332 174.585 175.900 0.028 0.000 0.994 155 Y CA -0.949 57.172 58.100 0.034 0.000 1.031 155 Y CB 1.748 40.225 38.460 0.027 0.000 1.246 155 Y HN -0.405 nan 8.280 nan 0.000 0.449 156 V N 5.477 124.977 119.914 -0.690 0.000 2.350 156 V HA 0.285 4.405 4.120 0.000 0.000 0.285 156 V C -0.081 175.510 176.094 -0.837 0.000 1.014 156 V CA -0.654 61.324 62.300 -0.536 0.000 0.831 156 V CB 1.400 33.051 31.823 -0.287 0.000 1.000 156 V HN 0.905 nan 8.190 nan 0.000 0.433 157 T N 2.609 116.878 114.554 -0.475 0.000 2.903 157 T HA 0.141 4.491 4.350 0.000 0.000 0.314 157 T C 1.035 175.617 174.700 -0.197 0.000 1.078 157 T CA -0.127 61.814 62.100 -0.266 0.000 1.114 157 T CB 0.891 69.724 68.868 -0.059 0.000 0.987 157 T HN 0.513 nan 8.240 nan 0.000 0.548 158 R N 0.694 121.125 120.500 -0.116 0.000 2.193 158 R HA 0.278 4.619 4.340 0.000 0.000 0.213 158 R C 0.494 176.792 176.300 -0.002 0.000 1.055 158 R CA 0.562 56.644 56.100 -0.029 0.000 0.995 158 R CB -0.078 30.270 30.300 0.080 0.000 0.893 158 R HN 0.616 nan 8.270 nan 0.000 0.459 159 I N 0.258 120.815 120.570 -0.021 0.000 2.498 159 I HA 0.365 4.535 4.170 0.000 0.000 0.301 159 I C 0.468 176.586 176.117 0.001 0.000 0.984 159 I CA -1.569 59.740 61.300 0.014 0.000 1.204 159 I CB 1.151 39.174 38.000 0.038 0.000 1.362 159 I HN 0.003 nan 8.210 nan 0.000 0.471 160 A N 3.553 126.383 122.820 0.016 0.000 2.332 160 A HA 0.589 4.909 4.320 0.000 0.000 0.258 160 A C 0.688 178.285 177.584 0.023 0.000 1.087 160 A CA -0.155 51.890 52.037 0.013 0.000 0.802 160 A CB 0.013 19.021 19.000 0.014 0.000 1.042 160 A HN 0.905 nan 8.150 nan 0.000 0.489 161 G N -0.871 107.943 108.800 0.023 0.000 2.340 161 G HA2 0.499 4.459 3.960 0.000 0.000 0.245 161 G HA3 0.499 4.459 3.960 0.000 0.000 0.245 161 G C 1.176 176.097 174.900 0.035 0.000 1.294 161 G CA 0.542 45.662 45.100 0.033 0.000 0.896 161 G HN 2.293 nan 8.290 nan 0.000 0.522 162 G N 2.213 111.043 108.800 0.049 0.000 2.179 162 G HA2 -0.258 3.702 3.960 0.000 0.000 0.260 162 G HA3 -0.258 3.702 3.960 0.000 0.000 0.260 162 G C 1.228 176.163 174.900 0.058 0.000 0.977 162 G CA 0.522 45.653 45.100 0.052 0.000 0.641 162 G HN 0.714 nan 8.290 nan 0.000 0.533 163 R N -0.376 120.157 120.500 0.055 0.000 2.476 163 R HA 0.444 4.785 4.340 0.000 0.000 0.276 163 R C 1.595 177.938 176.300 0.070 0.000 0.941 163 R CA 0.914 57.048 56.100 0.057 0.000 1.088 163 R CB 0.582 30.910 30.300 0.047 0.000 1.216 163 R HN 1.364 nan 8.270 nan 0.000 0.533 164 G N -0.100 108.744 108.800 0.074 0.000 2.200 164 G HA2 -0.183 3.777 3.960 0.000 0.000 0.145 164 G HA3 -0.183 3.777 3.960 0.000 0.000 0.145 164 G C 0.862 175.794 174.900 0.055 0.000 1.021 164 G CA 0.138 45.290 45.100 0.087 0.000 0.720 164 G HN 0.286 nan 8.290 nan 0.000 0.494 165 A N 0.024 122.863 122.820 0.032 0.000 1.898 165 A HA 0.282 4.602 4.320 0.000 0.000 0.216 165 A C 2.537 180.125 177.584 0.007 0.000 1.181 165 A CA 2.524 54.560 52.037 -0.001 0.000 0.620 165 A CB -0.464 18.545 19.000 0.014 0.000 0.819 165 A HN 1.022 nan 8.150 nan 0.000 0.442 166 V N 0.287 120.224 119.914 0.038 0.000 2.295 166 V HA -0.266 3.854 4.120 0.000 0.000 0.246 166 V C 2.694 178.814 176.094 0.044 0.000 1.049 166 V CA 2.425 64.750 62.300 0.041 0.000 1.024 166 V CB -0.842 31.014 31.823 0.056 0.000 0.648 166 V HN 0.674 nan 8.190 nan 0.000 0.447 167 R N 0.902 121.443 120.500 0.068 0.000 2.091 167 R HA -0.218 4.122 4.340 0.000 0.000 0.238 167 R C 2.239 178.590 176.300 0.085 0.000 1.136 167 R CA 2.293 58.457 56.100 0.106 0.000 0.959 167 R CB -0.762 29.630 30.300 0.153 0.000 0.856 167 R HN 0.666 nan 8.270 nan 0.000 0.437 168 E N -0.565 119.614 120.200 -0.034 0.000 2.118 168 E HA -0.153 4.197 4.350 0.000 0.000 0.195 168 E C 1.665 178.178 176.600 -0.145 0.000 0.992 168 E CA 1.667 57.873 56.400 -0.323 0.000 0.804 168 E CB 0.074 29.347 29.700 -0.711 0.000 0.741 168 E HN 0.261 nan 8.360 nan 0.000 0.458 169 V N 0.464 120.345 119.914 -0.055 0.000 2.358 169 V HA -0.297 3.823 4.120 0.000 0.000 0.246 169 V C 2.572 178.656 176.094 -0.017 0.000 1.047 169 V CA 1.556 63.836 62.300 -0.033 0.000 1.035 169 V CB -0.502 31.328 31.823 0.013 0.000 0.658 169 V HN 0.526 nan 8.190 nan 0.000 0.452 170 C N 0.367 119.677 119.300 0.017 0.000 2.413 170 C HA -0.175 4.285 4.460 0.000 0.000 0.276 170 C C 2.537 177.555 174.990 0.047 0.000 1.248 170 C CA 0.969 60.006 59.018 0.031 0.000 1.742 170 C CB -1.092 26.677 27.740 0.049 0.000 2.017 170 C HN 0.595 nan 8.230 nan 0.000 0.481 171 D N 0.558 121.012 120.400 0.090 0.000 2.144 171 D HA -0.105 4.535 4.640 0.000 0.000 0.199 171 D C 1.904 178.252 176.300 0.079 0.000 0.984 171 D CA 0.858 54.936 54.000 0.131 0.000 0.834 171 D CB -0.547 40.419 40.800 0.276 0.000 0.955 171 D HN 0.358 nan 8.370 nan 0.000 0.465 172 L N 0.678 121.912 121.223 0.019 0.000 2.027 172 L HA -0.093 4.247 4.340 0.000 0.000 0.206 172 L C 2.146 178.989 176.870 -0.045 0.000 1.074 172 L CA 1.397 56.205 54.840 -0.055 0.000 0.745 172 L CB -0.619 41.316 42.059 -0.207 0.000 0.898 172 L HN -0.003 nan 8.230 nan 0.000 0.433 173 L N -1.264 119.939 121.223 -0.034 0.000 2.017 173 L HA -0.231 4.109 4.340 0.000 0.000 0.208 173 L C 2.549 179.415 176.870 -0.006 0.000 1.073 173 L CA 1.402 56.229 54.840 -0.022 0.000 0.745 173 L CB -0.690 41.361 42.059 -0.014 0.000 0.894 173 L HN 0.294 nan 8.230 nan 0.000 0.432 174 L N -0.679 120.548 121.223 0.007 0.000 2.093 174 L HA -0.216 4.125 4.340 0.000 0.000 0.208 174 L C 2.527 179.406 176.870 0.015 0.000 1.085 174 L CA 0.618 55.466 54.840 0.013 0.000 0.755 174 L CB -0.472 41.601 42.059 0.024 0.000 0.904 174 L HN 0.223 nan 8.230 nan 0.000 0.435 175 L N 0.322 121.557 121.223 0.020 0.000 2.017 175 L HA -0.153 4.187 4.340 0.000 0.000 0.208 175 L C 2.612 179.486 176.870 0.007 0.000 1.073 175 L CA 2.103 56.954 54.840 0.019 0.000 0.745 175 L CB -0.797 41.278 42.059 0.027 0.000 0.894 175 L HN 0.143 nan 8.230 nan 0.000 0.432 176 A N -1.231 121.586 122.820 -0.004 0.000 1.972 176 A HA -0.210 4.110 4.320 0.000 0.000 0.219 176 A C 2.044 179.626 177.584 -0.003 0.000 1.169 176 A CA 1.724 53.756 52.037 -0.008 0.000 0.635 176 A CB -0.507 18.481 19.000 -0.021 0.000 0.810 176 A HN 0.707 nan 8.150 nan 0.000 0.446 177 Q N -1.308 118.491 119.800 -0.001 0.000 2.222 177 Q HA 0.335 4.675 4.340 0.000 0.000 0.206 177 Q C 0.691 176.693 176.000 0.003 0.000 0.877 177 Q CA 0.164 55.967 55.803 0.000 0.000 0.958 177 Q CB 0.246 28.983 28.738 -0.001 0.000 1.075 177 Q HN 0.779 nan 8.270 nan 0.000 0.483 178 G N 1.948 110.751 108.800 0.005 0.000 2.295 178 G HA2 -0.312 3.648 3.960 0.000 0.000 0.287 178 G HA3 -0.312 3.648 3.960 0.000 0.000 0.287 178 G C 0.357 175.261 174.900 0.007 0.000 1.055 178 G CA 0.598 45.702 45.100 0.007 0.000 0.922 178 G HN 0.362 nan 8.290 nan 0.000 0.503 179 K N -1.380 119.026 120.400 0.009 0.000 2.553 179 K HA 0.288 4.608 4.320 0.000 0.000 0.205 179 K C 1.814 178.424 176.600 0.016 0.000 1.168 179 K CA -0.213 56.079 56.287 0.009 0.000 1.043 179 K CB 0.397 32.899 32.500 0.003 0.000 0.967 179 K HN 0.222 nan 8.250 nan 0.000 0.585 180 L N 1.574 122.811 121.223 0.024 0.000 2.072 180 L HA -0.044 4.296 4.340 0.000 0.000 0.205 180 L C 1.314 178.210 176.870 0.043 0.000 1.079 180 L CA 1.985 56.848 54.840 0.038 0.000 0.752 180 L CB 0.010 42.095 42.059 0.043 0.000 0.906 180 L HN 0.055 nan 8.230 nan 0.000 0.436 181 D N -0.255 120.164 120.400 0.032 0.000 2.117 181 D HA -0.141 4.499 4.640 0.000 0.000 0.197 181 D C 1.811 178.130 176.300 0.033 0.000 0.987 181 D CA 1.175 55.193 54.000 0.031 0.000 0.829 181 D CB 0.032 40.845 40.800 0.021 0.000 0.961 181 D HN 0.418 nan 8.370 nan 0.000 0.460 182 E N 0.210 120.425 120.200 0.025 0.000 2.472 182 E HA 0.204 4.554 4.350 0.000 0.000 0.196 182 E C 0.506 177.116 176.600 0.016 0.000 1.033 182 E CA -0.115 56.297 56.400 0.020 0.000 0.886 182 E CB 0.271 29.978 29.700 0.012 0.000 0.944 182 E HN 0.094 nan 8.360 nan 0.000 0.492 183 A N 2.102 124.932 122.820 0.017 0.000 2.531 183 A HA 0.099 4.419 4.320 0.000 0.000 0.236 183 A C 0.316 177.892 177.584 -0.015 0.000 1.062 183 A CA 0.416 52.449 52.037 -0.007 0.000 0.760 183 A CB 0.310 19.307 19.000 -0.004 0.000 0.995 183 A HN -0.149 nan 8.150 nan 0.000 0.501 184 K N 1.237 121.590 120.400 -0.078 0.000 2.397 184 K HA 0.665 4.985 4.320 0.000 0.000 0.253 184 K C 0.016 176.445 176.600 -0.284 0.000 0.932 184 K CA -0.066 56.160 56.287 -0.102 0.000 0.795 184 K CB 2.285 34.760 32.500 -0.041 0.000 1.159 184 K HN 0.972 nan 8.250 nan 0.000 0.424 185 G N 1.173 109.664 108.800 -0.515 0.000 2.827 185 G HA2 0.532 4.492 3.960 0.000 0.000 0.296 185 G HA3 0.532 4.492 3.960 0.000 0.000 0.296 185 G C -1.619 173.105 174.900 -0.292 0.000 1.362 185 G CA -0.461 44.220 45.100 -0.698 0.000 0.809 185 G HN 0.307 nan 8.290 nan 0.000 0.522 186 Q N -0.325 119.409 119.800 -0.109 0.000 2.321 186 Q HA 0.581 4.921 4.340 0.000 0.000 0.270 186 Q C -0.407 175.768 176.000 0.292 0.000 1.032 186 Q CA -0.464 55.439 55.803 0.166 0.000 0.784 186 Q CB 2.147 30.920 28.738 0.057 0.000 1.264 186 Q HN 0.394 nan 8.270 nan 0.000 0.448 187 S N 3.565 119.474 115.700 0.348 0.000 4.139 187 S HA 0.411 4.881 4.470 0.000 0.000 0.215 187 S C -0.198 174.473 174.600 0.117 0.000 1.390 187 S CA -0.250 58.081 58.200 0.219 0.000 0.885 187 S CB -1.008 62.234 63.200 0.070 0.000 1.560 187 S HN 0.527 nan 8.310 nan 0.000 0.449 188 I N 0.000 120.631 120.570 0.102 0.000 2.984 188 I HA 0.000 4.170 4.170 0.000 0.000 0.288 188 I CA 0.000 61.336 61.300 0.060 0.000 1.566 188 I CB 0.000 38.024 38.000 0.040 0.000 1.214 188 I HN 0.000 nan 8.210 nan 0.000 0.494