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 2r8y_1_A 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 0.000 176.884 176.870 0.023 0.000 1.165 8 L CA 0.000 54.848 54.840 0.014 0.000 0.813 8 L CB 0.000 42.069 42.059 0.017 0.000 0.961 9 A N 1.400 124.234 122.820 0.023 0.000 2.477 9 A HA 0.654 4.976 4.320 0.002 0.000 0.246 9 A C 0.769 178.373 177.584 0.034 0.000 1.078 9 A CA 0.754 52.809 52.037 0.029 0.000 0.770 9 A CB -0.131 18.881 19.000 0.019 0.000 1.011 9 A HN 1.980 nan 8.150 nan 0.000 0.494 10 T N -1.679 112.907 114.554 0.054 0.000 2.907 10 T HA 0.345 4.696 4.350 0.002 0.000 0.290 10 T C 0.962 175.684 174.700 0.037 0.000 1.066 10 T CA -0.043 62.099 62.100 0.070 0.000 1.012 10 T CB 0.709 69.660 68.868 0.139 0.000 1.184 10 T HN 1.419 nan 8.240 nan 0.000 0.522 11 C N -0.205 119.074 119.300 -0.034 0.000 2.491 11 C HA 0.256 4.717 4.460 0.002 0.000 0.277 11 C C 1.447 176.241 174.990 -0.327 0.000 1.455 11 C CA -0.260 58.637 59.018 -0.202 0.000 1.758 11 C CB -2.379 25.179 27.740 -0.304 0.000 1.745 11 C HN 0.799 nan 8.230 nan 0.000 0.558 12 Y N 1.860 122.193 120.300 0.056 0.000 2.458 12 Y HA 0.491 5.042 4.550 0.002 0.000 0.256 12 Y C 1.539 177.484 175.900 0.075 0.000 1.159 12 Y CA 0.615 58.758 58.100 0.071 0.000 1.261 12 Y CB -0.146 38.380 38.460 0.108 0.000 1.119 12 Y HN 0.616 nan 8.280 nan 0.000 0.524 13 G N -0.065 108.840 108.800 0.175 0.000 2.381 13 G HA2 -0.043 3.918 3.960 0.002 0.000 0.672 13 G HA3 -0.043 3.918 3.960 0.002 0.000 0.672 13 G C -3.195 171.784 174.900 0.130 0.000 1.324 13 G CA -1.618 43.559 45.100 0.129 0.000 0.975 13 G HN -0.204 nan 8.290 nan 0.000 0.593 14 P HA 0.422 nan 4.420 nan 0.000 0.268 14 P C 0.404 177.770 177.300 0.111 0.000 1.205 14 P CA 0.017 63.166 63.100 0.083 0.000 0.771 14 P CB 1.163 32.901 31.700 0.064 0.000 0.858 15 V N -0.266 119.695 119.914 0.078 0.000 3.046 15 V HA 0.749 4.870 4.120 0.002 0.000 0.316 15 V C 0.027 176.150 176.094 0.050 0.000 1.104 15 V CA -1.033 61.312 62.300 0.075 0.000 1.006 15 V CB 1.609 33.417 31.823 -0.025 0.000 1.058 15 V HN 0.586 nan 8.190 nan 0.000 0.440 16 S N 1.552 117.286 115.700 0.057 0.000 2.593 16 S HA 0.565 5.036 4.470 0.002 0.000 0.269 16 S C 1.365 175.978 174.600 0.021 0.000 1.334 16 S CA 0.058 58.283 58.200 0.042 0.000 1.015 16 S CB 1.148 64.380 63.200 0.054 0.000 0.912 16 S HN 1.928 nan 8.310 nan 0.000 0.541 17 A N 1.310 124.142 122.820 0.019 0.000 1.908 17 A HA -0.153 4.168 4.320 0.002 0.000 0.218 17 A C 1.849 179.439 177.584 0.010 0.000 1.181 17 A CA 2.094 54.138 52.037 0.012 0.000 0.627 17 A CB -1.343 17.666 19.000 0.014 0.000 0.818 17 A HN 0.969 nan 8.150 nan 0.000 0.445 18 D N -0.526 119.885 120.400 0.019 0.000 2.104 18 D HA -0.122 4.519 4.640 0.002 0.000 0.194 18 D C 1.864 178.174 176.300 0.017 0.000 0.994 18 D CA 1.542 55.555 54.000 0.021 0.000 0.830 18 D CB -0.222 40.597 40.800 0.032 0.000 0.959 18 D HN 0.133 nan 8.370 nan 0.000 0.452 19 V N 0.275 120.199 119.914 0.016 0.000 2.343 19 V HA -0.247 3.875 4.120 0.002 0.000 0.247 19 V C 2.465 178.531 176.094 -0.048 0.000 1.051 19 V CA 1.829 64.124 62.300 -0.009 0.000 1.036 19 V CB -0.467 31.345 31.823 -0.017 0.000 0.654 19 V HN 0.268 nan 8.190 nan 0.000 0.451 20 M N 0.306 119.880 119.600 -0.044 0.000 2.175 20 M HA -0.034 4.447 4.480 0.002 0.000 0.264 20 M C 2.026 178.312 176.300 -0.024 0.000 1.063 20 M CA 2.060 57.333 55.300 -0.045 0.000 1.119 20 M CB -0.596 31.986 32.600 -0.031 0.000 1.377 20 M HN 0.262 nan 8.290 nan 0.000 0.415 21 A N -0.140 122.674 122.820 -0.010 0.000 1.902 21 A HA -0.192 4.130 4.320 0.002 0.000 0.217 21 A C 2.139 179.722 177.584 -0.000 0.000 1.181 21 A CA 1.942 53.977 52.037 -0.002 0.000 0.623 21 A CB -0.621 18.381 19.000 0.004 0.000 0.818 21 A HN 0.565 nan 8.150 nan 0.000 0.443 22 K N -0.212 120.189 120.400 0.002 0.000 2.032 22 K HA -0.091 4.231 4.320 0.002 0.000 0.209 22 K C 2.255 178.856 176.600 0.001 0.000 1.048 22 K CA 1.262 57.554 56.287 0.008 0.000 0.927 22 K CB -0.358 32.153 32.500 0.019 0.000 0.712 22 K HN 0.434 nan 8.250 nan 0.000 0.441 23 A N 1.512 124.322 122.820 -0.017 0.000 1.972 23 A HA -0.202 4.120 4.320 0.002 0.000 0.219 23 A C 2.092 179.668 177.584 -0.013 0.000 1.169 23 A CA 1.380 53.403 52.037 -0.024 0.000 0.635 23 A CB -0.334 18.630 19.000 -0.060 0.000 0.810 23 A HN 0.265 nan 8.150 nan 0.000 0.446 24 E N 0.452 120.646 120.200 -0.010 0.000 2.153 24 E HA -0.183 4.169 4.350 0.002 0.000 0.194 24 E C 0.835 177.435 176.600 0.001 0.000 0.988 24 E CA 1.174 57.572 56.400 -0.004 0.000 0.811 24 E CB -0.227 29.471 29.700 -0.003 0.000 0.746 24 E HN 0.574 nan 8.360 nan 0.000 0.466 25 N N -0.067 118.635 118.700 0.004 0.000 2.322 25 N HA 0.051 4.792 4.740 0.002 0.000 0.194 25 N C -0.422 175.094 175.510 0.010 0.000 1.126 25 N CA -0.023 53.031 53.050 0.007 0.000 0.845 25 N CB 0.288 38.781 38.487 0.009 0.000 0.976 25 N HN 0.056 nan 8.380 nan 0.000 0.475 26 I N 0.959 121.535 120.570 0.010 0.000 2.352 26 I HA 0.154 4.326 4.170 0.002 0.000 0.290 26 I C 1.133 177.256 176.117 0.011 0.000 1.036 26 I CA 0.122 61.431 61.300 0.015 0.000 1.336 26 I CB 1.246 39.257 38.000 0.018 0.000 1.407 26 I HN 0.074 nan 8.210 nan 0.000 0.497 27 R N 4.287 124.794 120.500 0.012 0.000 2.344 27 R HA 0.293 4.635 4.340 0.002 0.000 0.209 27 R C -0.396 175.906 176.300 0.003 0.000 0.886 27 R CA -0.117 55.986 56.100 0.005 0.000 1.040 27 R CB 0.682 30.982 30.300 -0.001 0.000 1.114 27 R HN 0.423 nan 8.270 nan 0.000 0.547 28 L N 1.013 122.243 121.223 0.012 0.000 2.438 28 L HA 0.469 4.810 4.340 0.002 0.000 0.270 28 L C -1.695 175.192 176.870 0.029 0.000 0.972 28 L CA -1.017 53.830 54.840 0.011 0.000 0.831 28 L CB 1.934 43.994 42.059 0.001 0.000 1.273 28 L HN -0.158 nan 8.230 nan 0.000 0.405 29 L N 6.327 127.562 121.223 0.020 0.000 2.280 29 L HA 0.640 4.981 4.340 0.002 0.000 0.287 29 L C -1.056 175.809 176.870 -0.009 0.000 1.023 29 L CA -0.024 54.823 54.840 0.012 0.000 0.819 29 L CB 0.960 43.022 42.059 0.006 0.000 1.212 29 L HN 0.572 nan 8.230 nan 0.000 0.420 30 I N 6.109 126.654 120.570 -0.041 0.000 2.359 30 I HA 0.387 4.559 4.170 0.002 0.000 0.294 30 I C -0.696 175.192 176.117 -0.380 0.000 0.987 30 I CA -0.564 60.656 61.300 -0.134 0.000 1.225 30 I CB 1.375 39.349 38.000 -0.042 0.000 1.366 30 I HN 0.464 nan 8.210 nan 0.000 0.466 31 L N 4.832 125.878 121.223 -0.296 0.000 2.362 31 L HA 0.440 4.782 4.340 0.002 0.000 0.275 31 L C -0.416 176.307 176.870 -0.247 0.000 0.998 31 L CA -0.789 53.877 54.840 -0.290 0.000 0.820 31 L CB 1.935 43.935 42.059 -0.099 0.000 1.270 31 L HN 0.506 nan 8.230 nan 0.000 0.415 32 D N 1.068 121.320 120.400 -0.246 0.000 2.360 32 D HA 0.207 4.848 4.640 0.002 0.000 0.242 32 D C 0.467 176.785 176.300 0.030 0.000 1.184 32 D CA -0.211 53.770 54.000 -0.032 0.000 0.930 32 D CB 1.688 42.523 40.800 0.058 0.000 1.161 32 D HN 0.186 nan 8.370 nan 0.000 0.447 33 V N 0.853 120.814 119.914 0.078 0.000 2.423 33 V HA 0.026 4.147 4.120 0.002 0.000 0.233 33 V C 0.308 176.448 176.094 0.076 0.000 1.067 33 V CA 0.675 63.045 62.300 0.117 0.000 1.073 33 V CB -0.362 31.556 31.823 0.159 0.000 0.715 33 V HN 0.586 nan 8.190 nan 0.000 0.485 34 D N 1.012 121.446 120.400 0.058 0.000 2.346 34 D HA 0.377 5.018 4.640 0.002 0.000 0.260 34 D C 1.068 177.386 176.300 0.030 0.000 1.252 34 D CA 1.356 55.372 54.000 0.026 0.000 0.895 34 D CB 0.793 41.608 40.800 0.024 0.000 1.097 34 D HN 0.606 nan 8.370 nan 0.000 0.489 35 G N 1.240 110.050 108.800 0.017 0.000 2.194 35 G HA2 -0.284 3.677 3.960 0.002 0.000 0.236 35 G HA3 -0.284 3.677 3.960 0.002 0.000 0.236 35 G C 0.810 175.729 174.900 0.032 0.000 0.987 35 G CA 0.219 45.333 45.100 0.024 0.000 0.635 35 G HN 0.474 nan 8.290 nan 0.000 0.520 36 V N -0.033 119.904 119.914 0.039 0.000 3.134 36 V HA 0.356 4.477 4.120 0.002 0.000 0.222 36 V C 2.355 178.480 176.094 0.051 0.000 1.247 36 V CA 1.169 63.493 62.300 0.041 0.000 1.281 36 V CB -0.127 31.717 31.823 0.036 0.000 1.169 36 V HN 0.197 nan 8.190 nan 0.000 0.512 37 L N 1.082 122.352 121.223 0.079 0.000 2.492 37 L HA 0.141 4.482 4.340 0.002 0.000 0.223 37 L C 1.017 177.939 176.870 0.086 0.000 1.132 37 L CA 0.779 55.702 54.840 0.139 0.000 0.850 37 L CB 0.066 42.284 42.059 0.266 0.000 0.966 37 L HN 0.530 nan 8.230 nan 0.000 0.454 38 S N -2.441 113.261 115.700 0.004 0.000 2.704 38 S HA 0.231 4.703 4.470 0.002 0.000 0.296 38 S C 0.004 174.594 174.600 -0.018 0.000 1.138 38 S CA -0.554 57.607 58.200 -0.064 0.000 0.875 38 S CB 1.606 64.714 63.200 -0.154 0.000 1.151 38 S HN 0.165 nan 8.310 nan 0.000 0.500 39 D N -0.916 119.475 120.400 -0.015 0.000 2.325 39 D HA 0.270 4.912 4.640 0.002 0.000 0.234 39 D C 1.323 177.618 176.300 -0.008 0.000 1.122 39 D CA 0.521 54.520 54.000 -0.002 0.000 0.850 39 D CB -0.546 40.259 40.800 0.007 0.000 0.921 39 D HN 1.376 nan 8.370 nan 0.000 0.513 40 G N -0.141 108.650 108.800 -0.016 0.000 2.176 40 G HA2 -0.235 3.727 3.960 0.002 0.000 0.232 40 G HA3 -0.235 3.727 3.960 0.002 0.000 0.232 40 G C 0.030 174.906 174.900 -0.039 0.000 0.986 40 G CA 0.093 45.182 45.100 -0.017 0.000 0.643 40 G HN 0.396 nan 8.290 nan 0.000 0.522 41 L N 1.561 122.754 121.223 -0.050 0.000 2.350 41 L HA 0.587 4.928 4.340 0.002 0.000 0.275 41 L C 0.275 177.086 176.870 -0.099 0.000 1.099 41 L CA -0.920 53.848 54.840 -0.120 0.000 0.808 41 L CB 1.092 43.040 42.059 -0.186 0.000 1.149 41 L HN -0.033 nan 8.230 nan 0.000 0.442 42 I N 3.098 123.571 120.570 -0.162 0.000 2.382 42 I HA 0.253 4.425 4.170 0.002 0.000 0.286 42 I C -0.573 175.456 176.117 -0.148 0.000 1.002 42 I CA -0.532 60.724 61.300 -0.073 0.000 1.135 42 I CB 1.137 39.111 38.000 -0.045 0.000 1.288 42 I HN 0.384 nan 8.210 nan 0.000 0.448 43 Y N 6.537 126.820 120.300 -0.028 0.000 2.327 43 Y HA 0.522 5.073 4.550 0.002 0.000 0.336 43 Y C 0.379 176.273 175.900 -0.010 0.000 1.035 43 Y CA -0.188 57.900 58.100 -0.019 0.000 1.165 43 Y CB 1.378 39.824 38.460 -0.022 0.000 1.181 43 Y HN 0.415 nan 8.280 nan 0.000 0.494 44 M N 2.756 122.411 119.600 0.092 0.000 2.395 44 M HA 0.607 5.089 4.480 0.002 0.000 0.307 44 M C 0.122 176.457 176.300 0.059 0.000 1.091 44 M CA -0.581 54.756 55.300 0.061 0.000 0.919 44 M CB 2.374 34.987 32.600 0.022 0.000 1.662 44 M HN 0.786 nan 8.290 nan 0.000 0.440 45 G N 0.469 109.299 108.800 0.051 0.000 2.644 45 G HA2 0.363 4.324 3.960 0.002 0.000 0.307 45 G HA3 0.363 4.324 3.960 0.002 0.000 0.307 45 G C 0.071 174.988 174.900 0.028 0.000 1.250 45 G CA -0.564 44.560 45.100 0.041 0.000 0.996 45 G HN 0.710 nan 8.290 nan 0.000 0.489 46 N N -0.459 118.255 118.700 0.023 0.000 2.396 46 N HA -0.065 4.676 4.740 0.002 0.000 0.180 46 N C 1.084 176.604 175.510 0.016 0.000 1.028 46 N CA 0.588 53.649 53.050 0.017 0.000 0.893 46 N CB 0.103 38.599 38.487 0.015 0.000 0.967 46 N HN 0.544 nan 8.380 nan 0.000 0.440 47 N N -0.353 118.357 118.700 0.018 0.000 2.320 47 N HA 0.193 4.935 4.740 0.002 0.000 0.237 47 N C 0.598 176.119 175.510 0.018 0.000 1.129 47 N CA 0.136 53.196 53.050 0.016 0.000 0.854 47 N CB 0.640 39.136 38.487 0.015 0.000 1.083 47 N HN 0.094 nan 8.380 nan 0.000 0.504 48 G N 0.876 109.688 108.800 0.020 0.000 2.155 48 G HA2 -0.321 3.641 3.960 0.002 0.000 0.257 48 G HA3 -0.321 3.641 3.960 0.002 0.000 0.257 48 G C -0.170 174.746 174.900 0.027 0.000 0.983 48 G CA 0.028 45.141 45.100 0.022 0.000 0.676 48 G HN 0.391 nan 8.290 nan 0.000 0.528 49 E N 0.405 120.622 120.200 0.030 0.000 2.437 49 E HA 0.477 4.828 4.350 0.002 0.000 0.263 49 E C 0.425 177.053 176.600 0.047 0.000 1.030 49 E CA 0.511 56.932 56.400 0.035 0.000 0.934 49 E CB 0.756 30.476 29.700 0.034 0.000 0.943 49 E HN 0.543 nan 8.360 nan 0.000 0.444 50 E N 2.285 122.516 120.200 0.052 0.000 2.292 50 E HA 0.425 4.776 4.350 0.002 0.000 0.272 50 E C -1.448 175.194 176.600 0.070 0.000 0.881 50 E CA -0.558 55.883 56.400 0.069 0.000 0.754 50 E CB 0.924 30.660 29.700 0.061 0.000 1.201 50 E HN 0.380 nan 8.360 nan 0.000 0.425 51 L N 2.977 124.259 121.223 0.099 0.000 2.354 51 L HA 0.649 4.990 4.340 0.002 0.000 0.264 51 L C -0.421 176.496 176.870 0.079 0.000 1.008 51 L CA -0.917 53.953 54.840 0.050 0.000 0.819 51 L CB 2.218 44.239 42.059 -0.063 0.000 1.339 51 L HN 0.443 nan 8.230 nan 0.000 0.420 52 K N 0.882 121.273 120.400 -0.014 0.000 2.469 52 K HA 0.805 5.126 4.320 0.002 0.000 0.254 52 K C -1.570 174.847 176.600 -0.305 0.000 0.939 52 K CA -0.617 55.589 56.287 -0.136 0.000 0.812 52 K CB 2.522 34.874 32.500 -0.246 0.000 1.301 52 K HN 0.682 nan 8.250 nan 0.000 0.433 53 A N 3.411 126.014 122.820 -0.362 0.000 2.288 53 A HA 0.680 5.001 4.320 0.002 0.000 0.320 53 A C -1.244 176.058 177.584 -0.470 0.000 1.217 53 A CA -0.538 51.321 52.037 -0.297 0.000 0.840 53 A CB 0.053 18.972 19.000 -0.136 0.000 1.179 53 A HN 0.530 nan 8.150 nan 0.000 0.504 54 F N 0.669 120.632 119.950 0.022 0.000 2.497 54 F HA 0.474 5.002 4.527 0.002 0.000 0.331 54 F C 0.610 176.425 175.800 0.026 0.000 1.060 54 F CA -0.629 57.386 58.000 0.027 0.000 0.989 54 F CB 1.870 40.884 39.000 0.023 0.000 1.245 54 F HN 0.655 nan 8.300 nan 0.000 0.486 55 N N -0.309 118.528 118.700 0.228 0.000 2.392 55 N HA 0.361 5.102 4.740 0.002 0.000 0.283 55 N C 0.656 176.246 175.510 0.132 0.000 1.003 55 N CA -0.579 52.553 53.050 0.138 0.000 0.892 55 N CB 1.715 40.265 38.487 0.105 0.000 1.193 55 N HN 0.540 nan 8.380 nan 0.000 0.487 56 V N 2.143 122.119 119.914 0.105 0.000 2.594 56 V HA -0.146 3.976 4.120 0.002 0.000 0.253 56 V C 2.146 178.309 176.094 0.114 0.000 1.069 56 V CA 1.407 63.766 62.300 0.098 0.000 1.082 56 V CB -0.638 31.231 31.823 0.076 0.000 0.680 56 V HN 0.730 nan 8.190 nan 0.000 0.469 57 R N 0.336 120.896 120.500 0.100 0.000 2.096 57 R HA -0.151 4.190 4.340 0.002 0.000 0.235 57 R C 2.031 178.421 176.300 0.151 0.000 1.127 57 R CA 1.986 58.151 56.100 0.107 0.000 0.968 57 R CB -0.365 29.983 30.300 0.080 0.000 0.861 57 R HN 0.588 nan 8.270 nan 0.000 0.440 58 D N -0.616 119.861 120.400 0.129 0.000 2.117 58 D HA -0.078 4.563 4.640 0.002 0.000 0.198 58 D C 1.739 178.106 176.300 0.112 0.000 0.982 58 D CA 1.483 55.555 54.000 0.120 0.000 0.828 58 D CB -0.533 40.335 40.800 0.114 0.000 0.967 58 D HN 0.466 nan 8.370 nan 0.000 0.464 59 G N -0.023 108.842 108.800 0.107 0.000 2.476 59 G HA2 -0.340 3.621 3.960 0.002 0.000 0.218 59 G HA3 -0.340 3.621 3.960 0.002 0.000 0.218 59 G C 1.629 176.583 174.900 0.090 0.000 1.164 59 G CA 0.870 46.014 45.100 0.073 0.000 0.768 59 G HN 0.302 nan 8.290 nan 0.000 0.560 60 Y N 1.805 122.120 120.300 0.025 0.000 2.128 60 Y HA -0.081 4.471 4.550 0.002 0.000 0.284 60 Y C 2.856 178.773 175.900 0.028 0.000 1.154 60 Y CA 1.874 59.989 58.100 0.025 0.000 1.149 60 Y CB -0.507 37.972 38.460 0.032 0.000 0.976 60 Y HN 0.143 nan 8.280 nan 0.000 0.505 61 G N 0.149 109.071 108.800 0.203 0.000 2.440 61 G HA2 -0.262 3.699 3.960 0.002 0.000 0.218 61 G HA3 -0.262 3.699 3.960 0.002 0.000 0.218 61 G C 1.694 176.601 174.900 0.012 0.000 1.154 61 G CA 1.346 46.515 45.100 0.114 0.000 0.767 61 G HN 0.503 nan 8.290 nan 0.000 0.552 62 I N -0.030 120.545 120.570 0.009 0.000 2.252 62 I HA -0.109 4.062 4.170 0.002 0.000 0.245 62 I C 2.962 179.048 176.117 -0.052 0.000 1.102 62 I CA 0.592 61.884 61.300 -0.014 0.000 1.385 62 I CB -0.118 37.877 38.000 -0.008 0.000 1.064 62 I HN -0.013 nan 8.210 nan 0.000 0.414 63 R N 0.405 120.850 120.500 -0.091 0.000 2.091 63 R HA -0.167 4.174 4.340 0.002 0.000 0.238 63 R C 2.358 178.558 176.300 -0.167 0.000 1.136 63 R CA 1.549 57.568 56.100 -0.136 0.000 0.959 63 R CB -1.519 28.674 30.300 -0.178 0.000 0.856 63 R HN 0.418 nan 8.270 nan 0.000 0.437 64 C N 0.199 119.361 119.300 -0.229 0.000 2.413 64 C HA -0.057 4.404 4.460 0.002 0.000 0.276 64 C C 2.895 177.838 174.990 -0.079 0.000 1.248 64 C CA 0.670 59.584 59.018 -0.174 0.000 1.742 64 C CB -1.188 26.454 27.740 -0.163 0.000 2.017 64 C HN 0.557 nan 8.230 nan 0.000 0.481 65 A N 0.470 123.260 122.820 -0.051 0.000 1.858 65 A HA -0.105 4.216 4.320 0.002 0.000 0.216 65 A C 2.118 179.689 177.584 -0.022 0.000 1.190 65 A CA 1.492 53.515 52.037 -0.022 0.000 0.617 65 A CB -0.724 18.272 19.000 -0.007 0.000 0.827 65 A HN 0.592 nan 8.150 nan 0.000 0.443 66 L N 0.043 121.249 121.223 -0.028 0.000 2.127 66 L HA -0.152 4.189 4.340 0.002 0.000 0.211 66 L C 2.600 179.455 176.870 -0.024 0.000 1.089 66 L CA 1.738 56.567 54.840 -0.019 0.000 0.757 66 L CB -0.616 41.430 42.059 -0.022 0.000 0.899 66 L HN 0.668 nan 8.230 nan 0.000 0.434 67 T N -5.956 108.574 114.554 -0.041 0.000 3.107 67 T HA 0.076 4.427 4.350 0.002 0.000 0.249 67 T C 1.047 175.730 174.700 -0.029 0.000 1.096 67 T CA 0.132 62.209 62.100 -0.038 0.000 1.012 67 T CB 0.176 69.011 68.868 -0.055 0.000 0.977 67 T HN 0.068 nan 8.240 nan 0.000 0.527 68 S N 1.748 117.433 115.700 -0.024 0.000 2.661 68 S HA 0.306 4.777 4.470 0.002 0.000 0.245 68 S C -0.091 174.505 174.600 -0.008 0.000 1.117 68 S CA -0.497 57.694 58.200 -0.015 0.000 1.091 68 S CB -0.292 62.899 63.200 -0.014 0.000 0.887 68 S HN 0.588 nan 8.310 nan 0.000 0.491 69 D N 1.426 121.823 120.400 -0.006 0.000 2.723 69 D HA -0.178 4.463 4.640 0.002 0.000 0.236 69 D C -0.732 175.569 176.300 0.001 0.000 1.138 69 D CA 0.706 54.706 54.000 -0.001 0.000 0.676 69 D CB -1.195 39.605 40.800 -0.001 0.000 1.069 69 D HN 0.516 nan 8.370 nan 0.000 0.430 70 I N 0.742 121.313 120.570 0.002 0.000 2.439 70 I HA 0.223 4.395 4.170 0.002 0.000 0.285 70 I C 0.602 176.725 176.117 0.010 0.000 1.021 70 I CA -1.007 60.295 61.300 0.005 0.000 1.091 70 I CB 1.564 39.566 38.000 0.004 0.000 1.242 70 I HN -0.086 nan 8.210 nan 0.000 0.439 71 E N 4.692 124.899 120.200 0.012 0.000 2.390 71 E HA 0.339 4.690 4.350 0.002 0.000 0.261 71 E C -0.826 175.791 176.600 0.030 0.000 1.076 71 E CA -0.089 56.327 56.400 0.027 0.000 0.905 71 E CB 2.021 31.721 29.700 -0.000 0.000 0.984 71 E HN 0.225 nan 8.360 nan 0.000 0.427 72 V N 1.418 121.369 119.914 0.062 0.000 2.531 72 V HA 0.636 4.758 4.120 0.002 0.000 0.301 72 V C -0.189 175.968 176.094 0.104 0.000 1.034 72 V CA -0.746 61.586 62.300 0.055 0.000 0.865 72 V CB 1.627 33.470 31.823 0.033 0.000 0.995 72 V HN 0.741 nan 8.190 nan 0.000 0.424 73 A N 5.287 128.159 122.820 0.086 0.000 2.423 73 A HA 0.965 5.287 4.320 0.002 0.000 0.304 73 A C -1.055 176.592 177.584 0.106 0.000 1.104 73 A CA -0.663 51.465 52.037 0.152 0.000 0.757 73 A CB 1.466 20.577 19.000 0.186 0.000 1.313 73 A HN 0.740 nan 8.150 nan 0.000 0.423 74 I N 1.356 122.020 120.570 0.157 0.000 2.436 74 I HA 0.410 4.582 4.170 0.002 0.000 0.289 74 I C -1.139 175.104 176.117 0.210 0.000 1.010 74 I CA -0.283 61.087 61.300 0.118 0.000 1.098 74 I CB 1.775 39.827 38.000 0.088 0.000 1.266 74 I HN 0.472 nan 8.210 nan 0.000 0.434 75 I N 5.079 125.736 120.570 0.145 0.000 2.410 75 I HA 0.382 4.553 4.170 0.002 0.000 0.286 75 I C -0.214 175.993 176.117 0.149 0.000 1.009 75 I CA -0.275 61.136 61.300 0.185 0.000 1.111 75 I CB 2.069 40.170 38.000 0.168 0.000 1.262 75 I HN 0.447 nan 8.210 nan 0.000 0.443 76 T N 2.943 117.587 114.554 0.150 0.000 2.900 76 T HA 0.476 4.827 4.350 0.002 0.000 0.295 76 T C 0.959 175.723 174.700 0.108 0.000 1.044 76 T CA -0.227 61.946 62.100 0.121 0.000 0.995 76 T CB 1.784 70.720 68.868 0.115 0.000 1.072 76 T HN 0.727 nan 8.240 nan 0.000 0.473 77 G N 2.670 111.523 108.800 0.088 0.000 2.421 77 G HA2 0.070 4.032 3.960 0.002 0.000 0.217 77 G HA3 0.070 4.032 3.960 0.002 0.000 0.217 77 G C 0.776 175.714 174.900 0.064 0.000 1.143 77 G CA 0.260 45.403 45.100 0.071 0.000 0.784 77 G HN 0.633 nan 8.290 nan 0.000 0.541 78 R N -0.371 120.168 120.500 0.065 0.000 2.583 78 R HA 0.571 4.912 4.340 0.002 0.000 0.268 78 R C -0.426 175.914 176.300 0.067 0.000 1.101 78 R CA -0.343 55.792 56.100 0.059 0.000 1.180 78 R CB 0.699 31.032 30.300 0.055 0.000 1.128 78 R HN 0.059 nan 8.270 nan 0.000 0.568 79 K N 0.200 120.636 120.400 0.059 0.000 2.535 79 K HA 0.574 4.895 4.320 0.002 0.000 0.250 79 K C -2.086 174.547 176.600 0.056 0.000 0.948 79 K CA -0.464 55.858 56.287 0.059 0.000 0.796 79 K CB 1.980 34.511 32.500 0.051 0.000 1.216 79 K HN 0.695 nan 8.250 nan 0.000 0.432 80 A N 3.376 126.233 122.820 0.062 0.000 2.540 80 A HA 0.277 4.598 4.320 0.002 0.000 0.297 80 A C -0.109 177.510 177.584 0.059 0.000 1.056 80 A CA -0.702 51.373 52.037 0.062 0.000 0.700 80 A CB 1.685 20.732 19.000 0.078 0.000 1.280 80 A HN 0.809 nan 8.150 nan 0.000 0.398 81 K N 1.678 122.106 120.400 0.046 0.000 2.211 81 K HA -0.175 4.146 4.320 0.002 0.000 0.204 81 K C 1.566 178.193 176.600 0.045 0.000 1.047 81 K CA 2.651 58.959 56.287 0.035 0.000 0.935 81 K CB -0.683 31.833 32.500 0.026 0.000 0.728 81 K HN 0.992 nan 8.250 nan 0.000 0.452 82 L N -1.977 119.290 121.223 0.074 0.000 2.191 82 L HA -0.019 4.322 4.340 0.002 0.000 0.212 82 L C 1.788 178.731 176.870 0.122 0.000 1.103 82 L CA 1.284 56.187 54.840 0.106 0.000 0.769 82 L CB -0.810 41.335 42.059 0.144 0.000 0.908 82 L HN -0.084 nan 8.230 nan 0.000 0.438 83 V N 0.352 120.344 119.914 0.129 0.000 2.379 83 V HA -0.164 3.957 4.120 0.002 0.000 0.245 83 V C 2.639 178.731 176.094 -0.004 0.000 1.044 83 V CA 1.812 64.179 62.300 0.111 0.000 1.036 83 V CB -0.653 31.263 31.823 0.156 0.000 0.664 83 V HN 0.513 nan 8.190 nan 0.000 0.453 84 E N 0.253 120.454 120.200 0.002 0.000 2.049 84 E HA -0.294 4.057 4.350 0.002 0.000 0.198 84 E C 1.954 178.522 176.600 -0.053 0.000 1.007 84 E CA 1.770 58.152 56.400 -0.030 0.000 0.809 84 E CB -0.295 29.393 29.700 -0.020 0.000 0.749 84 E HN 0.584 nan 8.360 nan 0.000 0.450 85 D N 0.113 120.490 120.400 -0.039 0.000 2.104 85 D HA -0.165 4.477 4.640 0.002 0.000 0.194 85 D C 1.973 178.210 176.300 -0.105 0.000 0.994 85 D CA 1.020 54.990 54.000 -0.050 0.000 0.830 85 D CB -0.234 40.556 40.800 -0.016 0.000 0.959 85 D HN -0.044 nan 8.370 nan 0.000 0.452 86 R N 0.676 121.068 120.500 -0.180 0.000 2.091 86 R HA -0.082 4.260 4.340 0.002 0.000 0.238 86 R C 2.208 178.338 176.300 -0.282 0.000 1.136 86 R CA 1.345 57.221 56.100 -0.373 0.000 0.959 86 R CB -1.063 28.674 30.300 -0.940 0.000 0.856 86 R HN 0.202 nan 8.270 nan 0.000 0.437 87 C N -0.183 118.994 119.300 -0.204 0.000 2.413 87 C HA 0.002 4.463 4.460 0.002 0.000 0.276 87 C C 2.773 177.697 174.990 -0.110 0.000 1.248 87 C CA 0.788 59.724 59.018 -0.138 0.000 1.742 87 C CB -1.333 26.348 27.740 -0.098 0.000 2.017 87 C HN 0.674 nan 8.230 nan 0.000 0.481 88 A N 0.185 122.946 122.820 -0.098 0.000 1.902 88 A HA -0.192 4.129 4.320 0.002 0.000 0.217 88 A C 2.186 179.725 177.584 -0.075 0.000 1.181 88 A CA 2.527 54.517 52.037 -0.078 0.000 0.623 88 A CB -1.130 17.831 19.000 -0.064 0.000 0.818 88 A HN 0.564 nan 8.150 nan 0.000 0.443 89 T N 0.313 114.815 114.554 -0.088 0.000 2.720 89 T HA -0.085 4.267 4.350 0.002 0.000 0.268 89 T C 1.554 176.211 174.700 -0.072 0.000 1.037 89 T CA 1.558 63.613 62.100 -0.076 0.000 1.144 89 T CB -0.299 68.516 68.868 -0.088 0.000 0.864 89 T HN 0.377 nan 8.240 nan 0.000 0.444 90 L N 0.028 121.197 121.223 -0.090 0.000 2.592 90 L HA 0.291 4.632 4.340 0.002 0.000 0.227 90 L C 1.778 178.610 176.870 -0.063 0.000 1.127 90 L CA 0.231 55.026 54.840 -0.076 0.000 0.884 90 L CB -0.287 41.718 42.059 -0.089 0.000 1.065 90 L HN 0.473 nan 8.230 nan 0.000 0.457 91 G N 1.393 110.155 108.800 -0.064 0.000 2.176 91 G HA2 -0.286 3.676 3.960 0.002 0.000 0.252 91 G HA3 -0.286 3.676 3.960 0.002 0.000 0.252 91 G C 0.153 175.020 174.900 -0.055 0.000 1.024 91 G CA -0.143 44.922 45.100 -0.057 0.000 0.755 91 G HN 0.308 nan 8.290 nan 0.000 0.507 92 I N 1.187 121.721 120.570 -0.059 0.000 2.416 92 I HA 0.333 4.504 4.170 0.002 0.000 0.288 92 I C 1.655 177.719 176.117 -0.087 0.000 1.051 92 I CA 0.596 61.870 61.300 -0.043 0.000 1.375 92 I CB 1.319 39.300 38.000 -0.032 0.000 1.407 92 I HN 0.258 nan 8.210 nan 0.000 0.516 93 T N 0.050 114.521 114.554 -0.138 0.000 3.040 93 T HA 0.213 4.564 4.350 0.002 0.000 0.266 93 T C 0.225 174.628 174.700 -0.495 0.000 1.005 93 T CA -0.118 61.799 62.100 -0.305 0.000 0.906 93 T CB -0.269 68.381 68.868 -0.363 0.000 1.082 93 T HN 0.531 nan 8.240 nan 0.000 0.531 94 H N 0.928 119.969 119.070 -0.048 0.000 2.786 94 H HA 0.675 5.232 4.556 0.002 0.000 0.284 94 H C -1.291 174.004 175.328 -0.055 0.000 1.104 94 H CA -0.765 55.252 56.048 -0.051 0.000 1.339 94 H CB 1.239 31.042 29.762 0.068 0.000 1.427 94 H HN 0.135 nan 8.280 nan 0.000 0.497 95 L N 3.697 124.826 121.223 -0.156 0.000 2.409 95 L HA 0.452 4.793 4.340 0.002 0.000 0.272 95 L C -1.922 174.778 176.870 -0.285 0.000 0.980 95 L CA -0.750 54.031 54.840 -0.097 0.000 0.826 95 L CB 0.733 42.749 42.059 -0.073 0.000 1.268 95 L HN 0.406 nan 8.230 nan 0.000 0.407 96 Y N 3.530 123.870 120.300 0.066 0.000 2.326 96 Y HA 0.623 5.175 4.550 0.002 0.000 0.331 96 Y C -0.049 175.888 175.900 0.061 0.000 0.962 96 Y CA -0.575 57.563 58.100 0.064 0.000 1.167 96 Y CB 1.631 40.137 38.460 0.077 0.000 1.148 96 Y HN 0.521 nan 8.280 nan 0.000 0.463 97 Q N 0.738 120.635 119.800 0.161 0.000 2.297 97 Q HA 0.556 4.897 4.340 0.002 0.000 0.268 97 Q C 0.505 176.571 176.000 0.109 0.000 1.045 97 Q CA -0.518 55.357 55.803 0.120 0.000 0.861 97 Q CB 2.207 30.992 28.738 0.079 0.000 1.344 97 Q HN 0.999 nan 8.270 nan 0.000 0.452 98 G N 1.387 110.241 108.800 0.090 0.000 2.176 98 G HA2 -0.287 3.675 3.960 0.002 0.000 0.252 98 G HA3 -0.287 3.675 3.960 0.002 0.000 0.252 98 G C -0.130 174.815 174.900 0.076 0.000 1.024 98 G CA 0.399 45.543 45.100 0.073 0.000 0.755 98 G HN 0.422 nan 8.290 nan 0.000 0.507 99 Q N 0.722 120.576 119.800 0.089 0.000 2.390 99 Q HA 0.632 4.973 4.340 0.002 0.000 0.249 99 Q C 1.495 177.530 176.000 0.060 0.000 0.996 99 Q CA 0.474 56.327 55.803 0.082 0.000 0.899 99 Q CB 0.909 29.710 28.738 0.105 0.000 1.216 99 Q HN 0.524 nan 8.270 nan 0.000 0.465 100 S N 2.721 118.447 115.700 0.045 0.000 2.414 100 S HA 0.001 4.473 4.470 0.002 0.000 0.227 100 S C 0.689 175.301 174.600 0.020 0.000 1.022 100 S CA 0.458 58.677 58.200 0.031 0.000 0.958 100 S CB 0.030 63.245 63.200 0.025 0.000 0.797 100 S HN 0.545 nan 8.310 nan 0.000 0.493 101 N N 1.412 120.123 118.700 0.018 0.000 2.621 101 N HA 0.326 5.068 4.740 0.002 0.000 0.237 101 N C 0.167 175.677 175.510 -0.001 0.000 0.997 101 N CA -0.451 52.600 53.050 0.003 0.000 0.918 101 N CB 1.009 39.497 38.487 0.001 0.000 1.122 101 N HN 0.212 nan 8.380 nan 0.000 0.510 102 K N 2.410 122.803 120.400 -0.012 0.000 2.362 102 K HA 0.020 4.342 4.320 0.002 0.000 0.200 102 K C 1.209 177.798 176.600 -0.018 0.000 1.046 102 K CA 0.632 56.914 56.287 -0.009 0.000 0.952 102 K CB 0.196 32.695 32.500 -0.001 0.000 0.753 102 K HN 0.536 nan 8.250 nan 0.000 0.466 103 L N 0.731 121.938 121.223 -0.025 0.000 2.191 103 L HA -0.159 4.183 4.340 0.002 0.000 0.212 103 L C 2.145 179.046 176.870 0.052 0.000 1.103 103 L CA 0.859 55.722 54.840 0.039 0.000 0.769 103 L CB -0.418 41.647 42.059 0.010 0.000 0.908 103 L HN 0.158 nan 8.230 nan 0.000 0.438 104 I N -0.062 120.508 120.570 -0.000 0.000 2.113 104 I HA -0.286 3.885 4.170 0.002 0.000 0.238 104 I C 2.845 178.904 176.117 -0.096 0.000 1.070 104 I CA 1.306 62.592 61.300 -0.023 0.000 1.332 104 I CB -0.524 37.474 38.000 -0.003 0.000 1.044 104 I HN 0.186 nan 8.210 nan 0.000 0.402 105 A N 0.615 123.314 122.820 -0.202 0.000 1.908 105 A HA -0.282 4.039 4.320 0.002 0.000 0.218 105 A C 2.328 179.665 177.584 -0.412 0.000 1.181 105 A CA 1.662 53.321 52.037 -0.631 0.000 0.627 105 A CB -1.188 17.314 19.000 -0.831 0.000 0.818 105 A HN 0.497 nan 8.150 nan 0.000 0.445 106 F N 1.163 120.943 119.950 -0.284 0.000 2.095 106 F HA -0.234 4.294 4.527 0.002 0.000 0.298 106 F C 2.613 178.330 175.800 -0.138 0.000 1.104 106 F CA 1.987 59.885 58.000 -0.171 0.000 1.232 106 F CB -0.109 38.817 39.000 -0.123 0.000 0.987 106 F HN 0.232 nan 8.300 nan 0.000 0.475 107 S N -0.175 115.396 115.700 -0.215 0.000 2.356 107 S HA -0.275 4.197 4.470 0.002 0.000 0.223 107 S C 1.562 176.035 174.600 -0.213 0.000 1.032 107 S CA 1.637 59.679 58.200 -0.265 0.000 1.005 107 S CB -0.625 62.506 63.200 -0.116 0.000 0.867 107 S HN 0.555 nan 8.310 nan 0.000 0.449 108 D N 1.086 121.401 120.400 -0.141 0.000 2.123 108 D HA -0.085 4.556 4.640 0.002 0.000 0.196 108 D C 1.825 178.099 176.300 -0.043 0.000 0.992 108 D CA 0.951 54.922 54.000 -0.049 0.000 0.833 108 D CB -0.200 40.626 40.800 0.044 0.000 0.954 108 D HN 0.277 nan 8.370 nan 0.000 0.455 109 L N -0.256 120.897 121.223 -0.116 0.000 2.027 109 L HA -0.126 4.215 4.340 0.002 0.000 0.206 109 L C 2.531 179.298 176.870 -0.171 0.000 1.074 109 L CA 0.654 55.434 54.840 -0.100 0.000 0.745 109 L CB -0.332 41.671 42.059 -0.094 0.000 0.898 109 L HN 0.186 nan 8.230 nan 0.000 0.433 110 L N -0.529 120.515 121.223 -0.298 0.000 2.042 110 L HA -0.250 4.092 4.340 0.002 0.000 0.210 110 L C 2.551 179.318 176.870 -0.171 0.000 1.076 110 L CA 1.276 55.945 54.840 -0.286 0.000 0.749 110 L CB -0.528 41.270 42.059 -0.436 0.000 0.893 110 L HN 0.297 nan 8.230 nan 0.000 0.432 111 E N 0.960 121.074 120.200 -0.144 0.000 2.007 111 E HA -0.222 4.130 4.350 0.002 0.000 0.194 111 E C 2.141 178.712 176.600 -0.049 0.000 0.999 111 E CA 1.610 57.961 56.400 -0.082 0.000 0.811 111 E CB -0.009 29.654 29.700 -0.062 0.000 0.762 111 E HN 0.215 nan 8.360 nan 0.000 0.450 112 K N -0.373 120.012 120.400 -0.026 0.000 2.097 112 K HA -0.069 4.252 4.320 0.002 0.000 0.206 112 K C 1.945 178.539 176.600 -0.010 0.000 1.049 112 K CA 1.328 57.620 56.287 0.008 0.000 0.933 112 K CB -0.088 32.450 32.500 0.064 0.000 0.717 112 K HN 0.235 nan 8.250 nan 0.000 0.442 113 L N -0.169 121.023 121.223 -0.051 0.000 2.607 113 L HA 0.216 4.557 4.340 0.002 0.000 0.228 113 L C 0.421 177.261 176.870 -0.051 0.000 1.123 113 L CA -0.192 54.612 54.840 -0.060 0.000 0.890 113 L CB 0.083 42.074 42.059 -0.113 0.000 1.103 113 L HN 0.101 nan 8.230 nan 0.000 0.468 114 A N 1.490 124.277 122.820 -0.055 0.000 2.560 114 A HA -0.247 4.074 4.320 0.002 0.000 0.299 114 A C 0.001 177.554 177.584 -0.053 0.000 1.484 114 A CA 0.831 52.837 52.037 -0.051 0.000 0.749 114 A CB -2.030 16.951 19.000 -0.032 0.000 1.072 114 A HN 0.465 nan 8.150 nan 0.000 0.426 115 I N -0.638 119.889 120.570 -0.072 0.000 2.646 115 I HA 0.723 4.894 4.170 0.002 0.000 0.299 115 I C 0.436 176.509 176.117 -0.073 0.000 1.036 115 I CA -0.485 60.778 61.300 -0.062 0.000 1.074 115 I CB 1.876 39.841 38.000 -0.058 0.000 1.258 115 I HN 0.711 nan 8.210 nan 0.000 0.430 116 A N 7.355 130.149 122.820 -0.044 0.000 2.340 116 A HA 0.521 4.842 4.320 0.002 0.000 0.268 116 A C -2.077 175.502 177.584 -0.008 0.000 1.100 116 A CA -1.364 50.652 52.037 -0.035 0.000 0.803 116 A CB 0.134 19.124 19.000 -0.017 0.000 1.043 116 A HN 0.649 nan 8.150 nan 0.000 0.488 117 P HA -0.204 nan 4.420 nan 0.000 0.218 117 P C 1.226 178.587 177.300 0.102 0.000 1.148 117 P CA 1.576 64.751 63.100 0.126 0.000 0.822 117 P CB 0.146 31.947 31.700 0.169 0.000 0.784 118 E N -0.731 119.501 120.200 0.053 0.000 2.338 118 E HA -0.148 4.204 4.350 0.002 0.000 0.197 118 E C 0.779 177.402 176.600 0.038 0.000 1.007 118 E CA 0.991 57.415 56.400 0.040 0.000 0.849 118 E CB -0.992 28.723 29.700 0.024 0.000 0.774 118 E HN 0.323 nan 8.360 nan 0.000 0.506 119 N N 1.045 119.766 118.700 0.037 0.000 2.314 119 N HA 0.095 4.837 4.740 0.002 0.000 0.200 119 N C -0.450 175.087 175.510 0.045 0.000 1.135 119 N CA 0.096 53.163 53.050 0.030 0.000 0.835 119 N CB 1.241 39.736 38.487 0.013 0.000 0.989 119 N HN -0.004 nan 8.380 nan 0.000 0.478 120 V N 0.736 120.696 119.914 0.077 0.000 2.513 120 V HA 0.680 4.802 4.120 0.002 0.000 0.299 120 V C 0.018 176.173 176.094 0.102 0.000 1.035 120 V CA -1.078 61.289 62.300 0.111 0.000 0.889 120 V CB 1.718 33.674 31.823 0.223 0.000 0.988 120 V HN 0.083 nan 8.190 nan 0.000 0.440 121 A N 3.800 126.676 122.820 0.093 0.000 2.337 121 A HA 0.860 5.181 4.320 0.002 0.000 0.331 121 A C -1.515 176.148 177.584 0.131 0.000 1.137 121 A CA -0.565 51.529 52.037 0.095 0.000 0.807 121 A CB 1.201 20.238 19.000 0.063 0.000 1.250 121 A HN 0.905 nan 8.150 nan 0.000 0.468 122 Y N 1.114 121.416 120.300 0.004 0.000 2.421 122 Y HA 0.526 5.077 4.550 0.002 0.000 0.339 122 Y C -1.223 174.690 175.900 0.022 0.000 0.996 122 Y CA -0.662 57.432 58.100 -0.010 0.000 1.046 122 Y CB 2.106 40.511 38.460 -0.092 0.000 1.226 122 Y HN 0.485 nan 8.280 nan 0.000 0.445 123 V N 6.044 125.898 119.914 -0.101 0.000 2.350 123 V HA 0.766 4.887 4.120 0.002 0.000 0.285 123 V C 0.191 176.320 176.094 0.059 0.000 1.014 123 V CA -0.164 62.160 62.300 0.039 0.000 0.831 123 V CB 0.852 32.665 31.823 -0.015 0.000 1.000 123 V HN 0.932 nan 8.190 nan 0.000 0.433 124 G N 2.473 111.442 108.800 0.282 0.000 2.816 124 G HA2 0.664 4.626 3.960 0.002 0.000 0.288 124 G HA3 0.664 4.626 3.960 0.002 0.000 0.288 124 G C -0.200 174.802 174.900 0.171 0.000 1.334 124 G CA 0.059 45.339 45.100 0.300 0.000 0.978 124 G HN 0.622 nan 8.290 nan 0.000 0.493 125 D N -1.760 118.728 120.400 0.146 0.000 2.490 125 D HA 0.131 4.772 4.640 0.002 0.000 0.246 125 D C -0.611 175.754 176.300 0.109 0.000 1.196 125 D CA 0.083 54.146 54.000 0.104 0.000 0.812 125 D CB 1.043 41.888 40.800 0.076 0.000 1.191 125 D HN 0.239 nan 8.370 nan 0.000 0.531 126 D N -0.257 120.207 120.400 0.107 0.000 2.610 126 D HA 0.334 4.975 4.640 0.002 0.000 0.271 126 D C 1.369 177.695 176.300 0.043 0.000 1.174 126 D CA -0.659 53.382 54.000 0.068 0.000 0.949 126 D CB 1.798 42.625 40.800 0.045 0.000 1.430 126 D HN -0.165 nan 8.370 nan 0.000 0.467 127 L N 0.886 122.086 121.223 -0.037 0.000 2.191 127 L HA -0.072 4.270 4.340 0.002 0.000 0.212 127 L C 2.216 179.108 176.870 0.038 0.000 1.103 127 L CA 0.565 55.391 54.840 -0.022 0.000 0.769 127 L CB -0.274 41.712 42.059 -0.122 0.000 0.908 127 L HN 0.442 nan 8.230 nan 0.000 0.438 128 I N 0.240 120.820 120.570 0.017 0.000 2.567 128 I HA -0.265 3.906 4.170 0.002 0.000 0.257 128 I C 1.857 177.976 176.117 0.002 0.000 1.184 128 I CA 1.495 62.804 61.300 0.015 0.000 1.451 128 I CB -0.377 37.634 38.000 0.018 0.000 1.089 128 I HN 0.218 nan 8.210 nan 0.000 0.441 129 D N -0.768 119.649 120.400 0.029 0.000 2.277 129 D HA -0.199 4.442 4.640 0.002 0.000 0.208 129 D C 1.806 177.983 176.300 -0.205 0.000 0.962 129 D CA 0.537 54.498 54.000 -0.066 0.000 0.865 129 D CB -0.345 40.528 40.800 0.122 0.000 0.939 129 D HN 0.583 nan 8.370 nan 0.000 0.510 130 W N 2.150 123.328 121.300 -0.204 0.000 2.358 130 W HA -0.099 4.563 4.660 0.002 0.000 0.303 130 W C -1.266 175.104 176.519 -0.247 0.000 1.208 130 W CA 0.796 58.019 57.345 -0.203 0.000 1.274 130 W CB -0.879 28.506 29.460 -0.125 0.000 1.138 130 W HN 0.014 nan 8.180 nan 0.000 0.515 131 P HA -0.212 nan 4.420 nan 0.000 0.216 131 P C 1.788 178.695 177.300 -0.655 0.000 1.150 131 P CA 2.091 64.903 63.100 -0.479 0.000 0.843 131 P CB -0.241 31.316 31.700 -0.239 0.000 0.787 132 V N -1.295 118.179 119.914 -0.733 0.000 2.323 132 V HA -0.213 3.909 4.120 0.002 0.000 0.244 132 V C 2.416 177.867 176.094 -1.071 0.000 1.041 132 V CA 1.755 63.449 62.300 -1.009 0.000 1.025 132 V CB -1.179 30.002 31.823 -1.069 0.000 0.656 132 V HN 0.064 nan 8.190 nan 0.000 0.451 133 M N -0.163 118.811 119.600 -1.044 0.000 2.144 133 M HA -0.260 4.221 4.480 0.002 0.000 0.260 133 M C 2.252 177.987 176.300 -0.942 0.000 1.067 133 M CA 2.062 56.895 55.300 -0.779 0.000 1.095 133 M CB -0.543 31.814 32.600 -0.405 0.000 1.365 133 M HN 0.394 nan 8.290 nan 0.000 0.406 134 E N 0.695 119.977 120.200 -1.529 0.000 2.160 134 E HA -0.220 4.132 4.350 0.002 0.000 0.195 134 E C 1.545 177.801 176.600 -0.573 0.000 0.991 134 E CA 1.244 56.868 56.400 -1.293 0.000 0.810 134 E CB 0.152 29.094 29.700 -1.262 0.000 0.742 134 E HN 0.490 nan 8.360 nan 0.000 0.466 135 K N 0.188 120.271 120.400 -0.528 0.000 2.356 135 K HA 0.052 4.374 4.320 0.002 0.000 0.195 135 K C 0.836 177.352 176.600 -0.140 0.000 1.037 135 K CA 0.361 56.486 56.287 -0.270 0.000 1.014 135 K CB 0.834 33.208 32.500 -0.210 0.000 0.815 135 K HN 0.056 nan 8.250 nan 0.000 0.507 136 V N -2.247 117.539 119.914 -0.213 0.000 3.170 136 V HA 0.376 4.498 4.120 0.002 0.000 0.309 136 V C 1.356 177.445 176.094 -0.008 0.000 1.071 136 V CA -0.268 62.003 62.300 -0.049 0.000 1.063 136 V CB 1.124 32.916 31.823 -0.052 0.000 1.123 136 V HN 0.142 nan 8.190 nan 0.000 0.464 137 G N 0.514 109.336 108.800 0.037 0.000 2.403 137 G HA2 0.042 4.003 3.960 0.002 0.000 0.216 137 G HA3 0.042 4.003 3.960 0.002 0.000 0.216 137 G C 0.324 175.249 174.900 0.041 0.000 1.154 137 G CA 0.932 46.053 45.100 0.036 0.000 0.784 137 G HN 0.726 nan 8.290 nan 0.000 0.538 138 L N 1.966 123.220 121.223 0.053 0.000 2.388 138 L HA 0.525 4.867 4.340 0.002 0.000 0.267 138 L C -0.044 176.885 176.870 0.099 0.000 0.995 138 L CA -0.945 53.938 54.840 0.071 0.000 0.864 138 L CB 1.703 43.797 42.059 0.059 0.000 1.216 138 L HN 0.063 nan 8.230 nan 0.000 0.430 139 S N 3.731 119.500 115.700 0.115 0.000 2.499 139 S HA 0.827 5.298 4.470 0.002 0.000 0.279 139 S C -0.372 174.350 174.600 0.203 0.000 1.219 139 S CA -0.665 57.628 58.200 0.156 0.000 1.062 139 S CB 1.567 64.872 63.200 0.174 0.000 0.978 139 S HN 0.363 nan 8.310 nan 0.000 0.489 140 V N 2.092 122.135 119.914 0.215 0.000 2.531 140 V HA 0.769 4.890 4.120 0.002 0.000 0.301 140 V C 0.130 176.319 176.094 0.158 0.000 1.034 140 V CA -0.762 61.655 62.300 0.195 0.000 0.865 140 V CB 1.446 33.389 31.823 0.200 0.000 0.995 140 V HN 1.187 nan 8.190 nan 0.000 0.424 141 A N 4.230 127.102 122.820 0.087 0.000 2.304 141 A HA 0.821 5.143 4.320 0.002 0.000 0.323 141 A C -0.028 177.549 177.584 -0.012 0.000 1.195 141 A CA -0.546 51.524 52.037 0.055 0.000 0.826 141 A CB 1.364 20.385 19.000 0.034 0.000 1.184 141 A HN 1.401 nan 8.150 nan 0.000 0.496 142 V N 0.611 120.529 119.914 0.006 0.000 3.096 142 V HA 0.426 4.547 4.120 0.002 0.000 0.306 142 V C 1.485 177.548 176.094 -0.052 0.000 1.088 142 V CA 0.355 62.638 62.300 -0.029 0.000 1.129 142 V CB -0.002 31.820 31.823 -0.003 0.000 1.014 142 V HN 1.478 nan 8.190 nan 0.000 0.486 143 A N 2.366 125.143 122.820 -0.072 0.000 1.927 143 A HA -0.186 4.135 4.320 0.002 0.000 0.220 143 A C 1.482 179.035 177.584 -0.051 0.000 1.185 143 A CA 2.057 54.050 52.037 -0.074 0.000 0.639 143 A CB -0.823 18.140 19.000 -0.062 0.000 0.820 143 A HN 1.221 nan 8.150 nan 0.000 0.451 144 D N -0.974 119.406 120.400 -0.034 0.000 2.559 144 D HA 0.503 5.144 4.640 0.002 0.000 0.234 144 D C 0.393 176.683 176.300 -0.016 0.000 1.226 144 D CA 0.275 54.258 54.000 -0.029 0.000 0.830 144 D CB -0.705 40.082 40.800 -0.022 0.000 1.028 144 D HN 0.401 nan 8.370 nan 0.000 0.492 145 A N 0.559 123.376 122.820 -0.006 0.000 2.409 145 A HA 0.056 4.378 4.320 0.002 0.000 0.246 145 A C 0.500 178.102 177.584 0.030 0.000 1.099 145 A CA -0.274 51.780 52.037 0.029 0.000 0.789 145 A CB -0.097 18.925 19.000 0.037 0.000 1.053 145 A HN 0.512 nan 8.150 nan 0.000 0.503 146 H N 1.024 120.086 119.070 -0.013 0.000 3.064 146 H HA 0.008 4.565 4.556 0.002 0.000 0.329 146 H C -1.596 173.708 175.328 -0.040 0.000 1.020 146 H CA -0.637 55.397 56.048 -0.023 0.000 1.402 146 H CB 0.728 30.479 29.762 -0.019 0.000 1.379 146 H HN 0.235 nan 8.280 nan 0.000 0.594 147 P HA -0.144 nan 4.420 nan 0.000 0.218 147 P C 1.625 178.917 177.300 -0.013 0.000 1.146 147 P CA 1.078 64.086 63.100 -0.152 0.000 0.813 147 P CB 0.177 31.743 31.700 -0.223 0.000 0.778 148 L N -2.187 119.154 121.223 0.197 0.000 2.313 148 L HA -0.047 4.295 4.340 0.002 0.000 0.214 148 L C 2.166 179.014 176.870 -0.035 0.000 1.119 148 L CA 0.424 55.320 54.840 0.094 0.000 0.809 148 L CB -0.509 41.622 42.059 0.120 0.000 0.933 148 L HN 0.004 nan 8.230 nan 0.000 0.449 149 L N -0.107 121.124 121.223 0.013 0.000 2.131 149 L HA -0.074 4.267 4.340 0.002 0.000 0.206 149 L C 2.254 179.062 176.870 -0.103 0.000 1.087 149 L CA 1.405 56.198 54.840 -0.078 0.000 0.767 149 L CB -0.134 41.940 42.059 0.024 0.000 0.917 149 L HN 0.046 nan 8.230 nan 0.000 0.441 150 I N 0.439 120.975 120.570 -0.057 0.000 2.113 150 I HA -0.283 3.889 4.170 0.002 0.000 0.242 150 I C -0.465 175.601 176.117 -0.086 0.000 1.064 150 I CA 1.701 62.964 61.300 -0.062 0.000 1.320 150 I CB -1.439 36.525 38.000 -0.060 0.000 1.028 150 I HN 0.296 nan 8.210 nan 0.000 0.406 151 P HA -0.041 nan 4.420 nan 0.000 0.237 151 P C 1.105 178.317 177.300 -0.147 0.000 1.178 151 P CA 1.000 64.037 63.100 -0.106 0.000 0.766 151 P CB -0.037 31.601 31.700 -0.102 0.000 0.876 152 R N -0.358 119.988 120.500 -0.256 0.000 2.161 152 R HA 0.232 4.574 4.340 0.002 0.000 0.213 152 R C 1.077 177.291 176.300 -0.143 0.000 1.055 152 R CA 0.216 56.051 56.100 -0.442 0.000 0.996 152 R CB -0.344 29.259 30.300 -1.160 0.000 0.901 152 R HN 0.121 nan 8.270 nan 0.000 0.456 153 A N 1.354 124.171 122.820 -0.006 0.000 2.351 153 A HA 0.073 4.394 4.320 0.002 0.000 0.257 153 A C 0.241 177.906 177.584 0.135 0.000 1.087 153 A CA -0.523 51.607 52.037 0.156 0.000 0.798 153 A CB 0.459 19.538 19.000 0.132 0.000 1.033 153 A HN 0.022 nan 8.150 nan 0.000 0.488 154 D N -0.813 119.694 120.400 0.178 0.000 2.097 154 D HA -0.077 4.565 4.640 0.002 0.000 0.195 154 D C -0.207 176.219 176.300 0.211 0.000 0.989 154 D CA 2.108 56.206 54.000 0.164 0.000 0.827 154 D CB -0.040 40.853 40.800 0.155 0.000 0.966 154 D HN 0.521 nan 8.370 nan 0.000 0.456 155 Y N 0.111 120.445 120.300 0.056 0.000 2.406 155 Y HA 0.399 4.949 4.550 0.001 0.000 0.340 155 Y C -1.242 174.677 175.900 0.031 0.000 0.975 155 Y CA -1.081 57.041 58.100 0.037 0.000 1.056 155 Y CB 1.621 40.099 38.460 0.030 0.000 1.210 155 Y HN -0.392 nan 8.280 nan 0.000 0.448 156 V N 5.684 125.248 119.914 -0.583 0.000 2.370 156 V HA 0.317 4.439 4.120 0.002 0.000 0.283 156 V C 0.090 175.649 176.094 -0.892 0.000 1.023 156 V CA -0.638 61.359 62.300 -0.504 0.000 0.857 156 V CB 1.431 33.095 31.823 -0.264 0.000 0.985 156 V HN 0.903 nan 8.190 nan 0.000 0.443 157 T N 2.686 116.883 114.554 -0.596 0.000 2.900 157 T HA 0.196 4.547 4.350 0.002 0.000 0.307 157 T C 1.061 175.593 174.700 -0.280 0.000 1.065 157 T CA -0.193 61.634 62.100 -0.456 0.000 1.105 157 T CB 0.976 69.734 68.868 -0.182 0.000 0.979 157 T HN 0.507 nan 8.240 nan 0.000 0.544 158 R N 0.690 121.085 120.500 -0.174 0.000 2.093 158 R HA 0.258 4.599 4.340 0.002 0.000 0.224 158 R C 0.615 176.895 176.300 -0.033 0.000 1.101 158 R CA 0.661 56.728 56.100 -0.055 0.000 0.979 158 R CB -0.269 30.072 30.300 0.067 0.000 0.877 158 R HN 0.604 nan 8.270 nan 0.000 0.441 159 I N 0.765 121.300 120.570 -0.058 0.000 2.440 159 I HA 0.278 4.450 4.170 0.002 0.000 0.294 159 I C 0.621 176.722 176.117 -0.027 0.000 0.995 159 I CA -1.420 59.870 61.300 -0.017 0.000 1.306 159 I CB 0.786 38.782 38.000 -0.006 0.000 1.407 159 I HN 0.068 nan 8.210 nan 0.000 0.501 160 A N 4.324 127.140 122.820 -0.005 0.000 2.313 160 A HA 0.587 4.908 4.320 0.002 0.000 0.261 160 A C 0.719 178.304 177.584 0.003 0.000 1.090 160 A CA -0.111 51.922 52.037 -0.006 0.000 0.807 160 A CB -0.078 18.922 19.000 -0.000 0.000 1.055 160 A HN 0.884 nan 8.150 nan 0.000 0.492 161 G N -1.221 107.582 108.800 0.005 0.000 2.380 161 G HA2 0.500 4.461 3.960 0.002 0.000 0.242 161 G HA3 0.500 4.461 3.960 0.002 0.000 0.242 161 G C 1.190 176.102 174.900 0.019 0.000 1.298 161 G CA 0.470 45.579 45.100 0.015 0.000 0.878 161 G HN 2.280 nan 8.290 nan 0.000 0.542 162 G N 1.837 110.655 108.800 0.029 0.000 2.205 162 G HA2 -0.272 3.690 3.960 0.002 0.000 0.261 162 G HA3 -0.272 3.690 3.960 0.002 0.000 0.261 162 G C 1.297 176.221 174.900 0.040 0.000 0.980 162 G CA 0.594 45.713 45.100 0.031 0.000 0.632 162 G HN 0.701 nan 8.290 nan 0.000 0.533 163 R N -0.113 120.410 120.500 0.038 0.000 2.437 163 R HA 0.432 4.773 4.340 0.002 0.000 0.257 163 R C 1.608 177.942 176.300 0.057 0.000 0.927 163 R CA 0.959 57.085 56.100 0.044 0.000 1.078 163 R CB 0.549 30.870 30.300 0.035 0.000 1.161 163 R HN 1.388 nan 8.270 nan 0.000 0.529 164 G N 0.019 108.853 108.800 0.057 0.000 2.155 164 G HA2 -0.186 3.776 3.960 0.002 0.000 0.130 164 G HA3 -0.186 3.776 3.960 0.002 0.000 0.130 164 G C 0.850 175.765 174.900 0.025 0.000 1.027 164 G CA 0.117 45.257 45.100 0.067 0.000 0.705 164 G HN 0.285 nan 8.290 nan 0.000 0.496 165 A N -0.179 122.644 122.820 0.005 0.000 1.933 165 A HA 0.256 4.578 4.320 0.002 0.000 0.218 165 A C 2.534 180.107 177.584 -0.017 0.000 1.175 165 A CA 2.577 54.595 52.037 -0.031 0.000 0.628 165 A CB -0.360 18.630 19.000 -0.016 0.000 0.814 165 A HN 1.050 nan 8.150 nan 0.000 0.444 166 V N 0.070 119.996 119.914 0.020 0.000 2.307 166 V HA -0.234 3.888 4.120 0.002 0.000 0.245 166 V C 2.642 178.761 176.094 0.040 0.000 1.045 166 V CA 2.290 64.609 62.300 0.031 0.000 1.024 166 V CB -0.828 31.023 31.823 0.047 0.000 0.651 166 V HN 0.655 nan 8.190 nan 0.000 0.449 167 R N 0.951 121.490 120.500 0.065 0.000 2.113 167 R HA -0.248 4.093 4.340 0.002 0.000 0.244 167 R C 2.225 178.575 176.300 0.083 0.000 1.142 167 R CA 2.418 58.583 56.100 0.108 0.000 0.953 167 R CB -0.789 29.604 30.300 0.155 0.000 0.860 167 R HN 0.670 nan 8.270 nan 0.000 0.438 168 E N -0.762 119.401 120.200 -0.060 0.000 2.085 168 E HA -0.170 4.181 4.350 0.002 0.000 0.194 168 E C 1.734 178.271 176.600 -0.105 0.000 0.994 168 E CA 1.822 58.010 56.400 -0.354 0.000 0.801 168 E CB 0.016 29.292 29.700 -0.705 0.000 0.743 168 E HN 0.256 nan 8.360 nan 0.000 0.453 169 V N 0.405 120.305 119.914 -0.024 0.000 2.307 169 V HA -0.305 3.816 4.120 0.002 0.000 0.245 169 V C 2.582 178.689 176.094 0.022 0.000 1.045 169 V CA 1.581 63.893 62.300 0.020 0.000 1.024 169 V CB -0.489 31.363 31.823 0.048 0.000 0.651 169 V HN 0.546 nan 8.190 nan 0.000 0.449 170 C N 0.322 119.645 119.300 0.040 0.000 2.398 170 C HA -0.203 4.258 4.460 0.002 0.000 0.276 170 C C 2.547 177.577 174.990 0.067 0.000 1.222 170 C CA 1.128 60.176 59.018 0.050 0.000 1.746 170 C CB -1.121 26.657 27.740 0.064 0.000 2.039 170 C HN 0.598 nan 8.230 nan 0.000 0.470 171 D N 0.400 120.867 120.400 0.111 0.000 2.144 171 D HA -0.109 4.532 4.640 0.002 0.000 0.199 171 D C 1.904 178.262 176.300 0.096 0.000 0.984 171 D CA 0.913 55.001 54.000 0.147 0.000 0.834 171 D CB -0.562 40.409 40.800 0.285 0.000 0.955 171 D HN 0.392 nan 8.370 nan 0.000 0.465 172 L N 0.599 121.854 121.223 0.053 0.000 2.027 172 L HA -0.097 4.244 4.340 0.002 0.000 0.206 172 L C 2.168 179.022 176.870 -0.026 0.000 1.074 172 L CA 1.361 56.189 54.840 -0.020 0.000 0.745 172 L CB -0.508 41.465 42.059 -0.143 0.000 0.898 172 L HN -0.005 nan 8.230 nan 0.000 0.433 173 L N -1.179 120.036 121.223 -0.014 0.000 2.017 173 L HA -0.246 4.096 4.340 0.002 0.000 0.208 173 L C 2.566 179.439 176.870 0.004 0.000 1.073 173 L CA 1.465 56.300 54.840 -0.008 0.000 0.745 173 L CB -0.774 41.286 42.059 0.001 0.000 0.894 173 L HN 0.311 nan 8.230 nan 0.000 0.432 174 L N -0.652 120.582 121.223 0.018 0.000 2.017 174 L HA -0.240 4.102 4.340 0.002 0.000 0.208 174 L C 2.608 179.490 176.870 0.021 0.000 1.073 174 L CA 0.821 55.675 54.840 0.022 0.000 0.745 174 L CB -0.545 41.536 42.059 0.036 0.000 0.894 174 L HN 0.230 nan 8.230 nan 0.000 0.432 175 L N 0.419 121.658 121.223 0.025 0.000 2.012 175 L HA -0.175 4.166 4.340 0.002 0.000 0.210 175 L C 2.637 179.511 176.870 0.007 0.000 1.073 175 L CA 2.113 56.966 54.840 0.020 0.000 0.748 175 L CB -0.770 41.305 42.059 0.027 0.000 0.891 175 L HN 0.158 nan 8.230 nan 0.000 0.431 176 A N -1.374 121.444 122.820 -0.003 0.000 2.019 176 A HA -0.224 4.097 4.320 0.002 0.000 0.219 176 A C 2.066 179.648 177.584 -0.003 0.000 1.164 176 A CA 1.777 53.809 52.037 -0.009 0.000 0.644 176 A CB -0.506 18.481 19.000 -0.022 0.000 0.805 176 A HN 0.718 nan 8.150 nan 0.000 0.449 177 Q N -1.424 118.376 119.800 0.001 0.000 2.280 177 Q HA 0.301 4.643 4.340 0.002 0.000 0.201 177 Q C 0.817 176.820 176.000 0.005 0.000 0.890 177 Q CA 0.171 55.975 55.803 0.002 0.000 0.947 177 Q CB 0.249 28.989 28.738 0.003 0.000 1.081 177 Q HN 0.780 nan 8.270 nan 0.000 0.502 178 G N 2.057 110.861 108.800 0.006 0.000 2.305 178 G HA2 -0.321 3.641 3.960 0.002 0.000 0.287 178 G HA3 -0.321 3.641 3.960 0.002 0.000 0.287 178 G C 0.423 175.328 174.900 0.010 0.000 1.036 178 G CA 0.767 45.872 45.100 0.008 0.000 0.887 178 G HN 0.347 nan 8.290 nan 0.000 0.505 179 K N -1.308 119.099 120.400 0.012 0.000 2.402 179 K HA 0.349 4.670 4.320 0.002 0.000 0.204 179 K C 2.107 178.719 176.600 0.021 0.000 1.056 179 K CA -0.134 56.161 56.287 0.013 0.000 1.069 179 K CB 0.358 32.863 32.500 0.008 0.000 0.888 179 K HN 0.246 nan 8.250 nan 0.000 0.546 180 L N 1.951 123.190 121.223 0.028 0.000 1.994 180 L HA -0.144 4.197 4.340 0.002 0.000 0.208 180 L C 1.130 178.027 176.870 0.045 0.000 1.071 180 L CA 2.117 56.983 54.840 0.043 0.000 0.745 180 L CB -0.217 41.869 42.059 0.045 0.000 0.892 180 L HN 0.067 nan 8.230 nan 0.000 0.431 181 D N -0.552 119.868 120.400 0.033 0.000 2.133 181 D HA -0.182 4.459 4.640 0.002 0.000 0.195 181 D C 1.837 178.157 176.300 0.034 0.000 0.997 181 D CA 1.478 55.496 54.000 0.031 0.000 0.840 181 D CB 0.003 40.815 40.800 0.021 0.000 0.947 181 D HN 0.376 nan 8.370 nan 0.000 0.452 182 E N -0.171 120.046 120.200 0.027 0.000 2.474 182 E HA 0.229 4.580 4.350 0.002 0.000 0.195 182 E C 0.221 176.834 176.600 0.021 0.000 1.039 182 E CA -0.083 56.330 56.400 0.023 0.000 0.881 182 E CB 0.271 29.979 29.700 0.014 0.000 0.970 182 E HN 0.174 nan 8.360 nan 0.000 0.486 183 A N 1.819 124.655 122.820 0.026 0.000 2.498 183 A HA 0.183 4.504 4.320 0.002 0.000 0.239 183 A C 0.269 177.854 177.584 0.001 0.000 1.068 183 A CA 0.294 52.335 52.037 0.006 0.000 0.766 183 A CB 0.372 19.380 19.000 0.014 0.000 1.003 183 A HN -0.177 nan 8.150 nan 0.000 0.497 184 K N 0.786 121.146 120.400 -0.066 0.000 2.427 184 K HA 0.703 5.025 4.320 0.002 0.000 0.252 184 K C -0.038 176.395 176.600 -0.277 0.000 0.931 184 K CA -0.029 56.200 56.287 -0.096 0.000 0.793 184 K CB 2.136 34.613 32.500 -0.038 0.000 1.211 184 K HN 1.024 nan 8.250 nan 0.000 0.426 185 G N 1.063 109.568 108.800 -0.492 0.000 2.788 185 G HA2 0.562 4.524 3.960 0.002 0.000 0.293 185 G HA3 0.562 4.524 3.960 0.002 0.000 0.293 185 G C -1.603 173.119 174.900 -0.297 0.000 1.392 185 G CA -0.489 44.209 45.100 -0.669 0.000 0.810 185 G HN 0.294 nan 8.290 nan 0.000 0.508 186 Q N -0.293 119.419 119.800 -0.146 0.000 2.340 186 Q HA 0.597 4.939 4.340 0.002 0.000 0.268 186 Q C -0.393 175.739 176.000 0.219 0.000 1.031 186 Q CA -0.504 55.356 55.803 0.095 0.000 0.804 186 Q CB 2.159 30.914 28.738 0.029 0.000 1.286 186 Q HN 0.402 nan 8.270 nan 0.000 0.448 187 S N 3.718 119.602 115.700 0.306 0.000 3.036 187 S HA 0.477 4.948 4.470 0.002 0.000 0.301 187 S C -0.257 174.414 174.600 0.119 0.000 1.205 187 S CA -0.344 57.995 58.200 0.232 0.000 0.999 187 S CB -0.887 62.391 63.200 0.130 0.000 1.337 187 S HN 0.536 nan 8.310 nan 0.000 0.515 188 I N 0.000 120.627 120.570 0.095 0.000 2.984 188 I HA 0.000 4.171 4.170 0.002 0.000 0.288 188 I CA 0.000 61.332 61.300 0.053 0.000 1.566 188 I CB 0.000 38.017 38.000 0.029 0.000 1.214 188 I HN 0.000 nan 8.210 nan 0.000 0.494