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 2r8z_1_K 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 0.000 176.887 176.870 0.029 0.000 1.165 8 L CA 0.000 54.853 54.840 0.021 0.000 0.813 8 L CB 0.000 42.068 42.059 0.014 0.000 0.961 9 A N 1.065 123.901 122.820 0.026 0.000 2.366 9 A HA 0.869 5.189 4.320 0.000 0.000 0.272 9 A C 0.577 178.181 177.584 0.033 0.000 1.135 9 A CA 0.315 52.370 52.037 0.031 0.000 0.804 9 A CB 0.332 19.345 19.000 0.021 0.000 1.064 9 A HN 2.578 nan 8.150 nan 0.000 0.499 10 T N -1.690 112.896 114.554 0.052 0.000 2.926 10 T HA 0.343 4.693 4.350 0.000 0.000 0.289 10 T C 1.031 175.746 174.700 0.026 0.000 1.054 10 T CA -0.023 62.114 62.100 0.061 0.000 1.015 10 T CB 0.716 69.662 68.868 0.130 0.000 1.167 10 T HN 1.371 nan 8.240 nan 0.000 0.526 11 C N -0.380 118.886 119.300 -0.056 0.000 2.491 11 C HA 0.255 4.715 4.460 0.000 0.000 0.277 11 C C 1.495 176.301 174.990 -0.307 0.000 1.455 11 C CA -0.276 58.615 59.018 -0.211 0.000 1.758 11 C CB -2.367 25.180 27.740 -0.322 0.000 1.745 11 C HN 0.808 nan 8.230 nan 0.000 0.558 12 Y N 1.801 122.134 120.300 0.056 0.000 2.458 12 Y HA 0.483 5.033 4.550 0.000 0.000 0.256 12 Y C 1.542 177.487 175.900 0.075 0.000 1.159 12 Y CA 0.682 58.826 58.100 0.072 0.000 1.261 12 Y CB 0.045 38.570 38.460 0.109 0.000 1.119 12 Y HN 0.614 nan 8.280 nan 0.000 0.524 13 G N -0.004 108.901 108.800 0.176 0.000 2.392 13 G HA2 -0.030 3.930 3.960 0.000 0.000 0.677 13 G HA3 -0.030 3.930 3.960 0.000 0.000 0.677 13 G C -3.204 171.776 174.900 0.134 0.000 1.334 13 G CA -1.609 43.569 45.100 0.130 0.000 0.961 13 G HN -0.215 nan 8.290 nan 0.000 0.616 14 P HA 0.441 nan 4.420 nan 0.000 0.269 14 P C 0.282 177.655 177.300 0.122 0.000 1.209 14 P CA -0.059 63.094 63.100 0.089 0.000 0.776 14 P CB 1.172 32.911 31.700 0.065 0.000 0.876 15 V N -0.948 119.025 119.914 0.097 0.000 3.001 15 V HA 0.746 4.866 4.120 0.000 0.000 0.314 15 V C -0.010 176.126 176.094 0.071 0.000 1.099 15 V CA -1.049 61.316 62.300 0.108 0.000 0.989 15 V CB 1.602 33.447 31.823 0.038 0.000 1.040 15 V HN 0.607 nan 8.190 nan 0.000 0.434 16 S N 1.956 117.704 115.700 0.079 0.000 2.593 16 S HA 0.576 5.046 4.470 0.000 0.000 0.269 16 S C 1.335 175.956 174.600 0.035 0.000 1.334 16 S CA 0.092 58.325 58.200 0.056 0.000 1.015 16 S CB 1.239 64.478 63.200 0.064 0.000 0.912 16 S HN 1.988 nan 8.310 nan 0.000 0.541 17 A N 0.740 123.577 122.820 0.029 0.000 2.015 17 A HA -0.055 4.265 4.320 0.000 0.000 0.219 17 A C 1.770 179.366 177.584 0.018 0.000 1.163 17 A CA 1.791 53.840 52.037 0.020 0.000 0.646 17 A CB -1.171 17.840 19.000 0.019 0.000 0.806 17 A HN 0.983 nan 8.150 nan 0.000 0.448 18 D N -0.556 119.859 120.400 0.026 0.000 2.123 18 D HA -0.103 4.537 4.640 0.000 0.000 0.200 18 D C 1.778 178.093 176.300 0.025 0.000 0.976 18 D CA 1.457 55.474 54.000 0.028 0.000 0.831 18 D CB -0.061 40.761 40.800 0.037 0.000 0.974 18 D HN 0.122 nan 8.370 nan 0.000 0.469 19 V N 0.367 120.298 119.914 0.028 0.000 2.343 19 V HA -0.232 3.888 4.120 0.000 0.000 0.247 19 V C 2.463 178.537 176.094 -0.034 0.000 1.051 19 V CA 1.778 64.082 62.300 0.007 0.000 1.036 19 V CB -0.516 31.316 31.823 0.014 0.000 0.654 19 V HN 0.287 nan 8.190 nan 0.000 0.451 20 M N 0.447 120.030 119.600 -0.028 0.000 2.175 20 M HA -0.033 4.447 4.480 0.000 0.000 0.264 20 M C 2.035 178.325 176.300 -0.016 0.000 1.063 20 M CA 2.023 57.303 55.300 -0.032 0.000 1.119 20 M CB -0.609 31.980 32.600 -0.018 0.000 1.377 20 M HN 0.267 nan 8.290 nan 0.000 0.415 21 A N -0.355 122.463 122.820 -0.004 0.000 1.930 21 A HA -0.176 4.144 4.320 0.000 0.000 0.217 21 A C 2.150 179.736 177.584 0.003 0.000 1.175 21 A CA 1.794 53.833 52.037 0.002 0.000 0.627 21 A CB -0.583 18.422 19.000 0.008 0.000 0.815 21 A HN 0.560 nan 8.150 nan 0.000 0.443 22 K N -0.353 120.050 120.400 0.005 0.000 2.097 22 K HA 0.015 4.335 4.320 0.000 0.000 0.205 22 K C 2.186 178.788 176.600 0.002 0.000 1.050 22 K CA 1.019 57.313 56.287 0.010 0.000 0.938 22 K CB -0.251 32.262 32.500 0.021 0.000 0.718 22 K HN 0.426 nan 8.250 nan 0.000 0.442 23 A N 1.356 124.167 122.820 -0.015 0.000 2.014 23 A HA -0.145 4.175 4.320 0.000 0.000 0.218 23 A C 2.015 179.590 177.584 -0.013 0.000 1.163 23 A CA 1.043 53.065 52.037 -0.025 0.000 0.652 23 A CB -0.205 18.760 19.000 -0.058 0.000 0.808 23 A HN 0.183 nan 8.150 nan 0.000 0.449 24 E N 0.770 120.964 120.200 -0.009 0.000 2.110 24 E HA -0.155 4.195 4.350 0.000 0.000 0.193 24 E C 1.115 177.715 176.600 -0.000 0.000 0.988 24 E CA 0.993 57.390 56.400 -0.004 0.000 0.804 24 E CB -0.247 29.452 29.700 -0.002 0.000 0.745 24 E HN 0.671 nan 8.360 nan 0.000 0.458 25 N N 0.327 119.029 118.700 0.003 0.000 2.398 25 N HA -0.008 4.732 4.740 0.000 0.000 0.188 25 N C 0.135 175.650 175.510 0.008 0.000 1.122 25 N CA -0.053 53.001 53.050 0.006 0.000 0.866 25 N CB 0.585 39.077 38.487 0.009 0.000 0.970 25 N HN 0.089 nan 8.380 nan 0.000 0.462 26 I N 1.792 122.366 120.570 0.008 0.000 2.587 26 I HA -0.003 4.167 4.170 0.000 0.000 0.284 26 I C 1.484 177.605 176.117 0.007 0.000 1.134 26 I CA 0.555 61.862 61.300 0.012 0.000 1.410 26 I CB 0.707 38.715 38.000 0.012 0.000 1.392 26 I HN -0.014 nan 8.210 nan 0.000 0.545 27 R N 4.333 124.838 120.500 0.007 0.000 2.344 27 R HA 0.272 4.612 4.340 0.000 0.000 0.209 27 R C -0.323 175.975 176.300 -0.004 0.000 0.886 27 R CA -0.111 55.989 56.100 -0.001 0.000 1.040 27 R CB 0.595 30.891 30.300 -0.006 0.000 1.114 27 R HN 0.417 nan 8.270 nan 0.000 0.547 28 L N 1.079 122.305 121.223 0.005 0.000 2.409 28 L HA 0.472 4.812 4.340 0.000 0.000 0.272 28 L C -1.597 175.288 176.870 0.025 0.000 0.980 28 L CA -0.992 53.850 54.840 0.004 0.000 0.826 28 L CB 1.892 43.946 42.059 -0.007 0.000 1.268 28 L HN -0.150 nan 8.230 nan 0.000 0.407 29 L N 6.408 127.639 121.223 0.013 0.000 2.276 29 L HA 0.623 4.963 4.340 0.000 0.000 0.286 29 L C -1.044 175.818 176.870 -0.014 0.000 1.024 29 L CA -0.005 54.839 54.840 0.005 0.000 0.826 29 L CB 0.865 42.922 42.059 -0.004 0.000 1.211 29 L HN 0.568 nan 8.230 nan 0.000 0.422 30 I N 6.177 126.723 120.570 -0.039 0.000 2.331 30 I HA 0.342 4.512 4.170 0.000 0.000 0.292 30 I C -0.596 175.276 176.117 -0.409 0.000 0.998 30 I CA -0.466 60.757 61.300 -0.129 0.000 1.267 30 I CB 1.128 39.133 38.000 0.008 0.000 1.386 30 I HN 0.465 nan 8.210 nan 0.000 0.476 31 L N 4.977 126.020 121.223 -0.299 0.000 2.329 31 L HA 0.449 4.789 4.340 0.000 0.000 0.279 31 L C -0.197 176.516 176.870 -0.262 0.000 1.014 31 L CA -0.822 53.840 54.840 -0.297 0.000 0.814 31 L CB 1.692 43.690 42.059 -0.102 0.000 1.257 31 L HN 0.495 nan 8.230 nan 0.000 0.424 32 D N 0.997 121.251 120.400 -0.243 0.000 2.357 32 D HA 0.162 4.802 4.640 0.000 0.000 0.242 32 D C 0.465 176.790 176.300 0.041 0.000 1.153 32 D CA -0.150 53.842 54.000 -0.013 0.000 0.918 32 D CB 1.809 42.659 40.800 0.083 0.000 1.181 32 D HN 0.170 nan 8.370 nan 0.000 0.435 33 V N 1.382 121.350 119.914 0.090 0.000 2.423 33 V HA -0.008 4.112 4.120 0.000 0.000 0.233 33 V C 0.374 176.526 176.094 0.097 0.000 1.067 33 V CA 0.768 63.143 62.300 0.126 0.000 1.073 33 V CB -0.311 31.610 31.823 0.163 0.000 0.715 33 V HN 0.591 nan 8.190 nan 0.000 0.485 34 D N 0.641 121.086 120.400 0.074 0.000 2.371 34 D HA 0.355 4.995 4.640 0.000 0.000 0.256 34 D C 1.071 177.396 176.300 0.042 0.000 1.193 34 D CA 1.327 55.351 54.000 0.040 0.000 0.881 34 D CB 0.972 41.791 40.800 0.033 0.000 1.143 34 D HN 0.586 nan 8.370 nan 0.000 0.473 35 G N 1.351 110.167 108.800 0.026 0.000 2.176 35 G HA2 -0.293 3.667 3.960 0.000 0.000 0.253 35 G HA3 -0.293 3.667 3.960 0.000 0.000 0.253 35 G C 0.834 175.758 174.900 0.040 0.000 0.979 35 G CA 0.318 45.436 45.100 0.030 0.000 0.641 35 G HN 0.475 nan 8.290 nan 0.000 0.530 36 V N -0.251 119.692 119.914 0.048 0.000 3.054 36 V HA 0.341 4.461 4.120 0.000 0.000 0.227 36 V C 2.373 178.505 176.094 0.062 0.000 1.252 36 V CA 1.238 63.567 62.300 0.049 0.000 1.279 36 V CB -0.103 31.744 31.823 0.041 0.000 1.118 36 V HN 0.203 nan 8.190 nan 0.000 0.504 37 L N 0.996 122.275 121.223 0.094 0.000 2.418 37 L HA 0.153 4.493 4.340 0.000 0.000 0.218 37 L C 1.152 178.095 176.870 0.123 0.000 1.125 37 L CA 0.774 55.711 54.840 0.162 0.000 0.835 37 L CB 0.064 42.291 42.059 0.281 0.000 0.953 37 L HN 0.507 nan 8.230 nan 0.000 0.454 38 S N -2.173 113.544 115.700 0.028 0.000 2.715 38 S HA 0.212 4.682 4.470 0.000 0.000 0.307 38 S C 0.171 174.764 174.600 -0.012 0.000 1.119 38 S CA -0.540 57.627 58.200 -0.056 0.000 0.937 38 S CB 1.542 64.652 63.200 -0.150 0.000 1.150 38 S HN 0.201 nan 8.310 nan 0.000 0.521 39 D N -1.022 119.371 120.400 -0.013 0.000 2.336 39 D HA 0.216 4.856 4.640 0.000 0.000 0.228 39 D C 1.270 177.563 176.300 -0.012 0.000 1.120 39 D CA 0.508 54.507 54.000 -0.000 0.000 0.839 39 D CB -0.587 40.220 40.800 0.011 0.000 0.932 39 D HN 1.329 nan 8.370 nan 0.000 0.509 40 G N 0.210 108.999 108.800 -0.020 0.000 2.176 40 G HA2 -0.241 3.719 3.960 0.000 0.000 0.253 40 G HA3 -0.241 3.719 3.960 0.000 0.000 0.253 40 G C 0.042 174.910 174.900 -0.054 0.000 0.979 40 G CA 0.195 45.281 45.100 -0.023 0.000 0.641 40 G HN 0.403 nan 8.290 nan 0.000 0.530 41 L N 1.176 122.351 121.223 -0.079 0.000 2.334 41 L HA 0.627 4.967 4.340 0.000 0.000 0.277 41 L C 0.277 177.046 176.870 -0.167 0.000 1.075 41 L CA -1.099 53.635 54.840 -0.177 0.000 0.804 41 L CB 1.211 43.094 42.059 -0.294 0.000 1.174 41 L HN -0.057 nan 8.230 nan 0.000 0.438 42 I N 2.675 123.114 120.570 -0.218 0.000 2.389 42 I HA 0.266 4.436 4.170 0.000 0.000 0.288 42 I C -0.616 175.381 176.117 -0.199 0.000 0.999 42 I CA -0.581 60.649 61.300 -0.117 0.000 1.129 42 I CB 1.221 39.188 38.000 -0.055 0.000 1.288 42 I HN 0.372 nan 8.210 nan 0.000 0.444 43 Y N 6.481 126.763 120.300 -0.030 0.000 2.341 43 Y HA 0.549 5.099 4.550 0.000 0.000 0.340 43 Y C 0.359 176.252 175.900 -0.011 0.000 0.997 43 Y CA -0.325 57.763 58.100 -0.021 0.000 1.149 43 Y CB 1.288 39.734 38.460 -0.024 0.000 1.171 43 Y HN 0.415 nan 8.280 nan 0.000 0.494 44 M N 2.549 122.210 119.600 0.102 0.000 2.464 44 M HA 0.649 5.129 4.480 0.000 0.000 0.308 44 M C 0.177 176.513 176.300 0.060 0.000 1.127 44 M CA -0.586 54.753 55.300 0.065 0.000 0.913 44 M CB 2.456 35.073 32.600 0.028 0.000 1.689 44 M HN 0.797 nan 8.290 nan 0.000 0.445 45 G N 0.307 109.137 108.800 0.049 0.000 2.644 45 G HA2 0.361 4.321 3.960 0.000 0.000 0.307 45 G HA3 0.361 4.321 3.960 0.000 0.000 0.307 45 G C 0.036 174.952 174.900 0.027 0.000 1.250 45 G CA -0.598 44.525 45.100 0.039 0.000 0.996 45 G HN 0.720 nan 8.290 nan 0.000 0.489 46 N N 0.101 118.814 118.700 0.022 0.000 2.512 46 N HA -0.055 4.685 4.740 0.000 0.000 0.183 46 N C 0.870 176.389 175.510 0.016 0.000 1.073 46 N CA 0.407 53.467 53.050 0.017 0.000 0.911 46 N CB 0.255 38.750 38.487 0.015 0.000 0.964 46 N HN 0.408 nan 8.380 nan 0.000 0.447 47 N N -0.204 118.506 118.700 0.017 0.000 2.273 47 N HA 0.125 4.865 4.740 0.000 0.000 0.231 47 N C 0.777 176.298 175.510 0.017 0.000 1.134 47 N CA 0.305 53.364 53.050 0.016 0.000 0.856 47 N CB 1.062 39.558 38.487 0.014 0.000 1.068 47 N HN 0.199 nan 8.380 nan 0.000 0.510 48 G N 1.273 110.085 108.800 0.020 0.000 2.179 48 G HA2 -0.297 3.663 3.960 0.000 0.000 0.260 48 G HA3 -0.297 3.663 3.960 0.000 0.000 0.260 48 G C -0.182 174.734 174.900 0.027 0.000 0.977 48 G CA 0.032 45.145 45.100 0.022 0.000 0.641 48 G HN 0.410 nan 8.290 nan 0.000 0.533 49 E N 0.754 120.971 120.200 0.029 0.000 2.452 49 E HA 0.457 4.807 4.350 0.000 0.000 0.261 49 E C 0.321 176.948 176.600 0.045 0.000 0.987 49 E CA 0.418 56.838 56.400 0.033 0.000 0.926 49 E CB 0.824 30.542 29.700 0.031 0.000 0.934 49 E HN 0.485 nan 8.360 nan 0.000 0.452 50 E N 2.874 123.104 120.200 0.049 0.000 2.224 50 E HA 0.408 4.758 4.350 0.000 0.000 0.265 50 E C -1.385 175.257 176.600 0.070 0.000 0.878 50 E CA -0.625 55.813 56.400 0.064 0.000 0.759 50 E CB 0.854 30.588 29.700 0.057 0.000 1.164 50 E HN 0.378 nan 8.360 nan 0.000 0.414 51 L N 3.412 124.695 121.223 0.101 0.000 2.370 51 L HA 0.602 4.942 4.340 0.000 0.000 0.266 51 L C -0.435 176.503 176.870 0.113 0.000 1.002 51 L CA -0.700 54.181 54.840 0.067 0.000 0.818 51 L CB 2.137 44.178 42.059 -0.029 0.000 1.325 51 L HN 0.360 nan 8.230 nan 0.000 0.418 52 K N 1.236 121.634 120.400 -0.003 0.000 2.469 52 K HA 0.824 5.144 4.320 0.000 0.000 0.254 52 K C -1.463 174.944 176.600 -0.322 0.000 0.939 52 K CA -0.682 55.530 56.287 -0.125 0.000 0.812 52 K CB 2.341 34.684 32.500 -0.263 0.000 1.301 52 K HN 0.658 nan 8.250 nan 0.000 0.433 53 A N 3.569 126.196 122.820 -0.323 0.000 2.290 53 A HA 0.659 4.979 4.320 0.000 0.000 0.310 53 A C -1.171 176.139 177.584 -0.456 0.000 1.202 53 A CA -0.445 51.426 52.037 -0.276 0.000 0.837 53 A CB -0.011 18.930 19.000 -0.099 0.000 1.139 53 A HN 0.542 nan 8.150 nan 0.000 0.509 54 F N 0.739 120.706 119.950 0.029 0.000 2.523 54 F HA 0.443 4.970 4.527 -0.000 0.000 0.329 54 F C 0.513 176.330 175.800 0.030 0.000 1.061 54 F CA -0.657 57.362 58.000 0.032 0.000 0.967 54 F CB 1.990 41.007 39.000 0.027 0.000 1.218 54 F HN 0.663 nan 8.300 nan 0.000 0.480 55 N N 0.017 118.861 118.700 0.239 0.000 2.419 55 N HA 0.343 5.083 4.740 0.000 0.000 0.277 55 N C 0.657 176.248 175.510 0.134 0.000 1.006 55 N CA -0.580 52.556 53.050 0.144 0.000 0.923 55 N CB 1.641 40.196 38.487 0.113 0.000 1.140 55 N HN 0.506 nan 8.380 nan 0.000 0.488 56 V N 2.378 122.354 119.914 0.105 0.000 2.427 56 V HA -0.113 4.007 4.120 0.000 0.000 0.248 56 V C 1.918 178.078 176.094 0.111 0.000 1.051 56 V CA 1.245 63.602 62.300 0.095 0.000 1.048 56 V CB -0.550 31.315 31.823 0.070 0.000 0.666 56 V HN 0.636 nan 8.190 nan 0.000 0.456 57 R N 0.339 120.899 120.500 0.099 0.000 2.148 57 R HA -0.087 4.253 4.340 0.000 0.000 0.227 57 R C 2.061 178.454 176.300 0.156 0.000 1.103 57 R CA 1.504 57.672 56.100 0.114 0.000 0.983 57 R CB -0.546 29.800 30.300 0.076 0.000 0.874 57 R HN 0.545 nan 8.270 nan 0.000 0.451 58 D N 0.161 120.637 120.400 0.127 0.000 2.117 58 D HA -0.104 4.536 4.640 0.000 0.000 0.197 58 D C 1.923 178.286 176.300 0.105 0.000 0.987 58 D CA 1.539 55.608 54.000 0.114 0.000 0.829 58 D CB -0.501 40.363 40.800 0.108 0.000 0.961 58 D HN 0.337 nan 8.370 nan 0.000 0.460 59 G N -0.321 108.541 108.800 0.104 0.000 2.440 59 G HA2 -0.326 3.634 3.960 0.000 0.000 0.218 59 G HA3 -0.326 3.634 3.960 0.000 0.000 0.218 59 G C 1.637 176.591 174.900 0.089 0.000 1.154 59 G CA 0.781 45.923 45.100 0.071 0.000 0.767 59 G HN 0.314 nan 8.290 nan 0.000 0.552 60 Y N 1.827 122.140 120.300 0.021 0.000 2.128 60 Y HA -0.073 4.477 4.550 0.000 0.000 0.284 60 Y C 2.819 178.733 175.900 0.024 0.000 1.154 60 Y CA 1.789 59.902 58.100 0.022 0.000 1.149 60 Y CB -0.439 38.038 38.460 0.028 0.000 0.976 60 Y HN 0.147 nan 8.280 nan 0.000 0.505 61 G N 0.323 109.225 108.800 0.169 0.000 2.446 61 G HA2 -0.275 3.685 3.960 0.000 0.000 0.217 61 G HA3 -0.275 3.685 3.960 0.000 0.000 0.217 61 G C 1.676 176.573 174.900 -0.004 0.000 1.168 61 G CA 1.423 46.576 45.100 0.089 0.000 0.771 61 G HN 0.495 nan 8.290 nan 0.000 0.551 62 I N 0.131 120.702 120.570 0.002 0.000 2.286 62 I HA -0.146 4.024 4.170 0.000 0.000 0.248 62 I C 2.969 179.052 176.117 -0.057 0.000 1.115 62 I CA 0.733 62.020 61.300 -0.020 0.000 1.392 62 I CB -0.138 37.855 38.000 -0.012 0.000 1.065 62 I HN -0.011 nan 8.210 nan 0.000 0.418 63 R N 0.234 120.676 120.500 -0.096 0.000 2.075 63 R HA -0.105 4.235 4.340 0.000 0.000 0.232 63 R C 2.363 178.557 176.300 -0.177 0.000 1.126 63 R CA 1.322 57.338 56.100 -0.140 0.000 0.963 63 R CB -1.330 28.863 30.300 -0.178 0.000 0.858 63 R HN 0.403 nan 8.270 nan 0.000 0.435 64 C N 0.118 119.273 119.300 -0.241 0.000 2.425 64 C HA -0.017 4.444 4.460 0.000 0.000 0.277 64 C C 2.842 177.777 174.990 -0.093 0.000 1.280 64 C CA 0.689 59.589 59.018 -0.196 0.000 1.744 64 C CB -1.047 26.574 27.740 -0.198 0.000 1.989 64 C HN 0.539 nan 8.230 nan 0.000 0.491 65 A N 0.231 123.013 122.820 -0.063 0.000 1.873 65 A HA -0.070 4.250 4.320 0.000 0.000 0.215 65 A C 2.089 179.656 177.584 -0.029 0.000 1.186 65 A CA 1.342 53.360 52.037 -0.032 0.000 0.616 65 A CB -0.618 18.372 19.000 -0.017 0.000 0.823 65 A HN 0.583 nan 8.150 nan 0.000 0.442 66 L N -1.090 120.112 121.223 -0.034 0.000 2.131 66 L HA -0.117 4.223 4.340 0.000 0.000 0.210 66 L C 2.650 179.503 176.870 -0.027 0.000 1.092 66 L CA 1.668 56.494 54.840 -0.023 0.000 0.759 66 L CB -0.350 41.695 42.059 -0.023 0.000 0.903 66 L HN 0.432 nan 8.230 nan 0.000 0.435 67 T N -2.154 112.373 114.554 -0.044 0.000 3.100 67 T HA 0.022 4.372 4.350 0.000 0.000 0.253 67 T C 1.266 175.946 174.700 -0.032 0.000 1.118 67 T CA 0.476 62.551 62.100 -0.041 0.000 1.058 67 T CB 0.057 68.890 68.868 -0.059 0.000 0.953 67 T HN 0.142 nan 8.240 nan 0.000 0.515 68 S N 1.452 117.135 115.700 -0.029 0.000 2.562 68 S HA 0.219 4.689 4.470 0.000 0.000 0.246 68 S C 0.145 174.737 174.600 -0.012 0.000 1.056 68 S CA -0.300 57.888 58.200 -0.020 0.000 1.042 68 S CB -0.021 63.167 63.200 -0.020 0.000 0.822 68 S HN 0.587 nan 8.310 nan 0.000 0.465 69 D N 1.105 121.498 120.400 -0.010 0.000 2.870 69 D HA -0.175 4.465 4.640 0.000 0.000 0.228 69 D C -0.670 175.627 176.300 -0.004 0.000 1.147 69 D CA 0.657 54.653 54.000 -0.006 0.000 0.757 69 D CB -1.342 39.455 40.800 -0.005 0.000 1.091 69 D HN 0.497 nan 8.370 nan 0.000 0.429 70 I N 0.711 121.277 120.570 -0.005 0.000 2.382 70 I HA 0.261 4.431 4.170 0.000 0.000 0.286 70 I C 0.476 176.593 176.117 0.001 0.000 1.002 70 I CA -0.993 60.305 61.300 -0.003 0.000 1.135 70 I CB 1.607 39.604 38.000 -0.004 0.000 1.288 70 I HN -0.076 nan 8.210 nan 0.000 0.448 71 E N 5.420 125.621 120.200 0.000 0.000 2.373 71 E HA 0.341 4.692 4.350 0.000 0.000 0.267 71 E C -1.177 175.430 176.600 0.012 0.000 1.032 71 E CA -0.105 56.300 56.400 0.009 0.000 0.889 71 E CB 1.139 30.825 29.700 -0.024 0.000 0.984 71 E HN 0.289 nan 8.360 nan 0.000 0.425 72 V N 3.079 123.017 119.914 0.040 0.000 2.448 72 V HA 0.806 4.926 4.120 0.000 0.000 0.295 72 V C -0.173 175.970 176.094 0.081 0.000 1.025 72 V CA -0.536 61.786 62.300 0.037 0.000 0.859 72 V CB 1.206 33.041 31.823 0.020 0.000 0.988 72 V HN 0.802 nan 8.190 nan 0.000 0.431 73 A N 5.317 128.178 122.820 0.068 0.000 2.423 73 A HA 0.969 5.289 4.320 0.000 0.000 0.304 73 A C -1.102 176.543 177.584 0.102 0.000 1.104 73 A CA -0.652 51.465 52.037 0.133 0.000 0.757 73 A CB 1.535 20.628 19.000 0.156 0.000 1.313 73 A HN 0.738 nan 8.150 nan 0.000 0.423 74 I N 1.285 121.951 120.570 0.160 0.000 2.466 74 I HA 0.399 4.569 4.170 0.000 0.000 0.289 74 I C -1.185 175.075 176.117 0.238 0.000 1.026 74 I CA -0.232 61.146 61.300 0.130 0.000 1.078 74 I CB 1.864 39.917 38.000 0.089 0.000 1.249 74 I HN 0.482 nan 8.210 nan 0.000 0.429 75 I N 5.108 125.794 120.570 0.193 0.000 2.410 75 I HA 0.367 4.537 4.170 0.000 0.000 0.286 75 I C -0.212 176.016 176.117 0.184 0.000 1.009 75 I CA -0.300 61.139 61.300 0.231 0.000 1.111 75 I CB 1.950 40.079 38.000 0.216 0.000 1.262 75 I HN 0.439 nan 8.210 nan 0.000 0.443 76 T N 3.092 117.749 114.554 0.171 0.000 2.886 76 T HA 0.454 4.804 4.350 0.000 0.000 0.292 76 T C 0.994 175.763 174.700 0.116 0.000 1.012 76 T CA -0.323 61.859 62.100 0.135 0.000 0.982 76 T CB 1.709 70.652 68.868 0.125 0.000 1.018 76 T HN 0.735 nan 8.240 nan 0.000 0.451 77 G N 3.241 112.098 108.800 0.095 0.000 2.484 77 G HA2 0.080 4.040 3.960 0.000 0.000 0.218 77 G HA3 0.080 4.040 3.960 0.000 0.000 0.218 77 G C 0.763 175.701 174.900 0.065 0.000 1.130 77 G CA 0.214 45.358 45.100 0.073 0.000 0.784 77 G HN 0.620 nan 8.290 nan 0.000 0.543 78 R N -0.540 120.001 120.500 0.068 0.000 2.553 78 R HA 0.606 4.946 4.340 0.000 0.000 0.263 78 R C -0.599 175.742 176.300 0.068 0.000 1.066 78 R CA -0.526 55.611 56.100 0.061 0.000 1.135 78 R CB 0.904 31.238 30.300 0.056 0.000 1.148 78 R HN -0.010 nan 8.270 nan 0.000 0.558 79 K N 0.413 120.849 120.400 0.060 0.000 2.578 79 K HA 0.555 4.875 4.320 0.000 0.000 0.250 79 K C -2.019 174.615 176.600 0.056 0.000 0.955 79 K CA -0.357 55.965 56.287 0.059 0.000 0.825 79 K CB 1.881 34.411 32.500 0.050 0.000 1.151 79 K HN 0.712 nan 8.250 nan 0.000 0.432 80 A N 3.257 126.115 122.820 0.063 0.000 2.547 80 A HA 0.303 4.623 4.320 0.000 0.000 0.297 80 A C -0.150 177.471 177.584 0.062 0.000 1.056 80 A CA -0.713 51.363 52.037 0.064 0.000 0.688 80 A CB 1.715 20.762 19.000 0.078 0.000 1.282 80 A HN 0.759 nan 8.150 nan 0.000 0.400 81 K N 1.244 121.675 120.400 0.051 0.000 2.147 81 K HA -0.132 4.188 4.320 0.000 0.000 0.205 81 K C 1.689 178.320 176.600 0.052 0.000 1.049 81 K CA 2.476 58.788 56.287 0.040 0.000 0.936 81 K CB -0.693 31.826 32.500 0.030 0.000 0.722 81 K HN 0.901 nan 8.250 nan 0.000 0.446 82 L N -1.630 119.642 121.223 0.081 0.000 2.127 82 L HA -0.075 4.266 4.340 0.000 0.000 0.211 82 L C 1.789 178.744 176.870 0.142 0.000 1.089 82 L CA 1.428 56.339 54.840 0.118 0.000 0.757 82 L CB -0.968 41.186 42.059 0.159 0.000 0.899 82 L HN -0.099 nan 8.230 nan 0.000 0.434 83 V N 0.248 120.254 119.914 0.152 0.000 2.515 83 V HA -0.174 3.946 4.120 0.000 0.000 0.250 83 V C 2.642 178.738 176.094 0.002 0.000 1.058 83 V CA 1.884 64.260 62.300 0.127 0.000 1.064 83 V CB -0.727 31.196 31.823 0.166 0.000 0.675 83 V HN 0.533 nan 8.190 nan 0.000 0.461 84 E N 0.062 120.267 120.200 0.007 0.000 2.072 84 E HA -0.225 4.126 4.350 0.000 0.000 0.191 84 E C 1.929 178.501 176.600 -0.047 0.000 0.985 84 E CA 1.433 57.818 56.400 -0.026 0.000 0.801 84 E CB -0.194 29.497 29.700 -0.016 0.000 0.750 84 E HN 0.581 nan 8.360 nan 0.000 0.452 85 D N 0.362 120.742 120.400 -0.032 0.000 2.117 85 D HA -0.154 4.486 4.640 0.000 0.000 0.197 85 D C 1.960 178.204 176.300 -0.095 0.000 0.987 85 D CA 0.929 54.904 54.000 -0.043 0.000 0.829 85 D CB -0.133 40.662 40.800 -0.009 0.000 0.961 85 D HN -0.056 nan 8.370 nan 0.000 0.460 86 R N 0.518 120.917 120.500 -0.169 0.000 2.073 86 R HA -0.043 4.297 4.340 0.000 0.000 0.234 86 R C 2.171 178.318 176.300 -0.256 0.000 1.134 86 R CA 1.289 57.185 56.100 -0.340 0.000 0.952 86 R CB -1.016 28.775 30.300 -0.848 0.000 0.850 86 R HN 0.175 nan 8.270 nan 0.000 0.433 87 C N -0.066 119.119 119.300 -0.192 0.000 2.422 87 C HA 0.067 4.527 4.460 0.000 0.000 0.279 87 C C 2.735 177.664 174.990 -0.103 0.000 1.305 87 C CA 0.647 59.586 59.018 -0.131 0.000 1.757 87 C CB -1.231 26.452 27.740 -0.094 0.000 1.962 87 C HN 0.666 nan 8.230 nan 0.000 0.499 88 A N 1.319 124.083 122.820 -0.093 0.000 1.877 88 A HA -0.195 4.125 4.320 0.000 0.000 0.216 88 A C 2.309 179.851 177.584 -0.070 0.000 1.186 88 A CA 2.626 54.619 52.037 -0.074 0.000 0.620 88 A CB -1.215 17.749 19.000 -0.061 0.000 0.822 88 A HN 0.666 nan 8.150 nan 0.000 0.443 89 T N -1.474 113.034 114.554 -0.077 0.000 2.821 89 T HA -0.024 4.326 4.350 0.000 0.000 0.267 89 T C 1.657 176.318 174.700 -0.064 0.000 1.046 89 T CA 1.455 63.516 62.100 -0.065 0.000 1.139 89 T CB -0.467 68.362 68.868 -0.066 0.000 0.871 89 T HN 0.276 nan 8.240 nan 0.000 0.454 90 L N 0.681 121.855 121.223 -0.082 0.000 2.492 90 L HA 0.328 4.668 4.340 0.000 0.000 0.223 90 L C 1.998 178.833 176.870 -0.059 0.000 1.132 90 L CA 0.478 55.275 54.840 -0.071 0.000 0.850 90 L CB -0.620 41.387 42.059 -0.087 0.000 0.966 90 L HN 0.631 nan 8.230 nan 0.000 0.454 91 G N 1.158 109.922 108.800 -0.060 0.000 2.160 91 G HA2 -0.279 3.681 3.960 0.000 0.000 0.244 91 G HA3 -0.279 3.681 3.960 0.000 0.000 0.244 91 G C 0.116 174.987 174.900 -0.049 0.000 1.022 91 G CA -0.250 44.818 45.100 -0.053 0.000 0.741 91 G HN 0.287 nan 8.290 nan 0.000 0.508 92 I N 1.466 122.003 120.570 -0.054 0.000 2.396 92 I HA 0.299 4.469 4.170 0.000 0.000 0.289 92 I C 1.776 177.845 176.117 -0.080 0.000 1.056 92 I CA 0.519 61.796 61.300 -0.038 0.000 1.365 92 I CB 1.297 39.280 38.000 -0.029 0.000 1.407 92 I HN 0.287 nan 8.210 nan 0.000 0.509 93 T N 0.388 114.866 114.554 -0.126 0.000 2.990 93 T HA 0.119 4.469 4.350 0.000 0.000 0.250 93 T C 0.483 174.943 174.700 -0.400 0.000 1.041 93 T CA 0.103 62.037 62.100 -0.277 0.000 1.010 93 T CB -0.183 68.469 68.868 -0.360 0.000 1.003 93 T HN 0.497 nan 8.240 nan 0.000 0.499 94 H N 1.230 120.263 119.070 -0.062 0.000 2.724 94 H HA 0.672 5.228 4.556 0.000 0.000 0.278 94 H C -0.954 174.316 175.328 -0.097 0.000 1.159 94 H CA -0.738 55.261 56.048 -0.080 0.000 1.254 94 H CB 0.778 30.565 29.762 0.042 0.000 1.412 94 H HN 0.160 nan 8.280 nan 0.000 0.488 95 L N 3.673 124.774 121.223 -0.204 0.000 2.410 95 L HA 0.452 4.792 4.340 0.000 0.000 0.270 95 L C -1.844 174.821 176.870 -0.342 0.000 0.983 95 L CA -0.757 53.999 54.840 -0.139 0.000 0.822 95 L CB 0.920 42.926 42.059 -0.088 0.000 1.285 95 L HN 0.431 nan 8.230 nan 0.000 0.409 96 Y N 3.588 123.929 120.300 0.068 0.000 2.332 96 Y HA 0.568 5.118 4.550 0.000 0.000 0.326 96 Y C -0.121 175.818 175.900 0.064 0.000 0.978 96 Y CA -0.548 57.592 58.100 0.067 0.000 1.205 96 Y CB 1.628 40.137 38.460 0.081 0.000 1.131 96 Y HN 0.515 nan 8.280 nan 0.000 0.462 97 Q N 0.774 120.669 119.800 0.159 0.000 2.241 97 Q HA 0.526 4.866 4.340 0.000 0.000 0.262 97 Q C 0.562 176.628 176.000 0.110 0.000 1.014 97 Q CA -0.494 55.381 55.803 0.120 0.000 0.885 97 Q CB 2.071 30.856 28.738 0.079 0.000 1.311 97 Q HN 0.994 nan 8.270 nan 0.000 0.461 98 G N 1.544 110.399 108.800 0.090 0.000 2.273 98 G HA2 -0.289 3.671 3.960 0.000 0.000 0.280 98 G HA3 -0.289 3.671 3.960 0.000 0.000 0.280 98 G C -0.145 174.801 174.900 0.077 0.000 1.047 98 G CA 0.474 45.618 45.100 0.073 0.000 0.869 98 G HN 0.409 nan 8.290 nan 0.000 0.502 99 Q N 0.179 120.033 119.800 0.090 0.000 2.430 99 Q HA 0.679 5.019 4.340 0.000 0.000 0.245 99 Q C 1.376 177.411 176.000 0.057 0.000 1.021 99 Q CA 0.300 56.152 55.803 0.081 0.000 0.867 99 Q CB 0.759 29.560 28.738 0.105 0.000 1.210 99 Q HN 0.208 nan 8.270 nan 0.000 0.487 100 S N 2.492 118.217 115.700 0.041 0.000 2.345 100 S HA -0.048 4.422 4.470 0.000 0.000 0.219 100 S C 0.573 175.182 174.600 0.015 0.000 1.031 100 S CA 0.555 58.771 58.200 0.027 0.000 0.984 100 S CB -0.063 63.150 63.200 0.021 0.000 0.874 100 S HN 0.724 nan 8.310 nan 0.000 0.451 101 N N 1.391 120.097 118.700 0.009 0.000 2.462 101 N HA 0.129 4.869 4.740 0.000 0.000 0.242 101 N C 0.261 175.764 175.510 -0.012 0.000 1.010 101 N CA -0.149 52.897 53.050 -0.007 0.000 0.939 101 N CB 0.351 38.834 38.487 -0.008 0.000 1.127 101 N HN 0.185 nan 8.380 nan 0.000 0.509 102 K N 2.883 123.267 120.400 -0.027 0.000 2.432 102 K HA 0.012 4.332 4.320 0.000 0.000 0.196 102 K C 1.492 178.070 176.600 -0.037 0.000 1.038 102 K CA 0.437 56.708 56.287 -0.027 0.000 0.986 102 K CB 0.267 32.751 32.500 -0.027 0.000 0.782 102 K HN 0.608 nan 8.250 nan 0.000 0.485 103 L N 0.750 121.946 121.223 -0.044 0.000 2.201 103 L HA -0.150 4.190 4.340 0.000 0.000 0.212 103 L C 2.047 178.942 176.870 0.042 0.000 1.105 103 L CA 0.968 55.812 54.840 0.007 0.000 0.775 103 L CB -0.381 41.664 42.059 -0.023 0.000 0.913 103 L HN 0.153 nan 8.230 nan 0.000 0.440 104 I N -0.324 120.240 120.570 -0.011 0.000 2.233 104 I HA -0.205 3.965 4.170 0.000 0.000 0.243 104 I C 2.775 178.830 176.117 -0.104 0.000 1.093 104 I CA 1.146 62.426 61.300 -0.034 0.000 1.380 104 I CB -0.574 37.413 38.000 -0.021 0.000 1.067 104 I HN 0.128 nan 8.210 nan 0.000 0.413 105 A N 0.528 123.227 122.820 -0.202 0.000 1.972 105 A HA -0.215 4.105 4.320 0.000 0.000 0.219 105 A C 2.288 179.643 177.584 -0.382 0.000 1.169 105 A CA 1.278 52.965 52.037 -0.583 0.000 0.635 105 A CB -0.965 17.534 19.000 -0.835 0.000 0.810 105 A HN 0.498 nan 8.150 nan 0.000 0.446 106 F N 0.886 120.680 119.950 -0.260 0.000 2.113 106 F HA -0.141 4.386 4.527 0.000 0.000 0.297 106 F C 2.537 178.264 175.800 -0.121 0.000 1.103 106 F CA 1.778 59.686 58.000 -0.153 0.000 1.248 106 F CB -0.070 38.860 39.000 -0.117 0.000 0.999 106 F HN 0.206 nan 8.300 nan 0.000 0.475 107 S N -0.069 115.518 115.700 -0.189 0.000 2.370 107 S HA -0.259 4.211 4.470 0.000 0.000 0.226 107 S C 1.566 176.039 174.600 -0.211 0.000 1.033 107 S CA 1.659 59.715 58.200 -0.240 0.000 1.011 107 S CB -0.557 62.586 63.200 -0.096 0.000 0.852 107 S HN 0.557 nan 8.310 nan 0.000 0.457 108 D N 1.184 121.493 120.400 -0.151 0.000 2.117 108 D HA -0.035 4.605 4.640 0.000 0.000 0.198 108 D C 1.834 178.101 176.300 -0.056 0.000 0.982 108 D CA 0.861 54.819 54.000 -0.069 0.000 0.828 108 D CB -0.251 40.548 40.800 -0.002 0.000 0.967 108 D HN 0.277 nan 8.370 nan 0.000 0.464 109 L N -0.167 120.989 121.223 -0.111 0.000 2.046 109 L HA -0.131 4.209 4.340 0.000 0.000 0.208 109 L C 2.495 179.267 176.870 -0.163 0.000 1.077 109 L CA 0.702 55.490 54.840 -0.086 0.000 0.747 109 L CB -0.266 41.746 42.059 -0.078 0.000 0.896 109 L HN 0.182 nan 8.230 nan 0.000 0.432 110 L N -0.801 120.254 121.223 -0.279 0.000 2.093 110 L HA -0.201 4.139 4.340 0.000 0.000 0.208 110 L C 2.497 179.271 176.870 -0.160 0.000 1.085 110 L CA 1.001 55.682 54.840 -0.265 0.000 0.755 110 L CB -0.457 41.359 42.059 -0.406 0.000 0.904 110 L HN 0.259 nan 8.230 nan 0.000 0.435 111 E N 0.880 120.999 120.200 -0.135 0.000 2.028 111 E HA -0.209 4.141 4.350 0.000 0.000 0.191 111 E C 2.172 178.746 176.600 -0.044 0.000 0.988 111 E CA 1.439 57.792 56.400 -0.078 0.000 0.799 111 E CB 0.105 29.769 29.700 -0.060 0.000 0.755 111 E HN 0.240 nan 8.360 nan 0.000 0.447 112 K N -0.303 120.082 120.400 -0.025 0.000 2.057 112 K HA -0.022 4.298 4.320 0.000 0.000 0.206 112 K C 1.970 178.568 176.600 -0.003 0.000 1.050 112 K CA 1.201 57.494 56.287 0.010 0.000 0.935 112 K CB -0.045 32.494 32.500 0.066 0.000 0.715 112 K HN 0.206 nan 8.250 nan 0.000 0.439 113 L N 0.300 121.498 121.223 -0.042 0.000 2.591 113 L HA 0.176 4.516 4.340 0.000 0.000 0.228 113 L C 0.183 177.024 176.870 -0.047 0.000 1.133 113 L CA -0.220 54.589 54.840 -0.053 0.000 0.880 113 L CB -0.014 41.977 42.059 -0.112 0.000 1.033 113 L HN 0.139 nan 8.230 nan 0.000 0.450 114 A N 1.453 124.243 122.820 -0.051 0.000 2.303 114 A HA -0.228 4.092 4.320 0.000 0.000 0.286 114 A C -0.242 177.311 177.584 -0.052 0.000 1.429 114 A CA 0.763 52.771 52.037 -0.048 0.000 0.738 114 A CB -1.849 17.133 19.000 -0.030 0.000 1.149 114 A HN 0.430 nan 8.150 nan 0.000 0.364 115 I N -0.023 120.504 120.570 -0.072 0.000 2.656 115 I HA 0.699 4.869 4.170 0.000 0.000 0.292 115 I C 0.306 176.378 176.117 -0.076 0.000 1.144 115 I CA -0.335 60.926 61.300 -0.065 0.000 1.038 115 I CB 1.879 39.841 38.000 -0.064 0.000 1.244 115 I HN 0.995 nan 8.210 nan 0.000 0.420 116 A N 8.509 131.301 122.820 -0.046 0.000 2.371 116 A HA 0.535 4.855 4.320 0.000 0.000 0.257 116 A C -1.879 175.698 177.584 -0.012 0.000 1.089 116 A CA -1.269 50.747 52.037 -0.035 0.000 0.794 116 A CB -0.064 18.926 19.000 -0.016 0.000 1.029 116 A HN 0.650 nan 8.150 nan 0.000 0.488 117 P HA -0.227 nan 4.420 nan 0.000 0.219 117 P C 0.981 178.342 177.300 0.102 0.000 1.146 117 P CA 1.627 64.797 63.100 0.117 0.000 0.808 117 P CB 0.018 31.822 31.700 0.173 0.000 0.779 118 E N -0.104 120.127 120.200 0.053 0.000 2.338 118 E HA -0.127 4.223 4.350 0.000 0.000 0.197 118 E C 0.907 177.530 176.600 0.038 0.000 1.007 118 E CA 0.672 57.096 56.400 0.040 0.000 0.849 118 E CB -0.732 28.983 29.700 0.024 0.000 0.774 118 E HN 0.203 nan 8.360 nan 0.000 0.506 119 N N 1.072 119.793 118.700 0.035 0.000 2.276 119 N HA 0.108 4.848 4.740 0.000 0.000 0.212 119 N C -0.727 174.809 175.510 0.043 0.000 1.127 119 N CA 0.096 53.162 53.050 0.028 0.000 0.834 119 N CB 1.368 39.861 38.487 0.010 0.000 1.014 119 N HN -0.000 nan 8.380 nan 0.000 0.491 120 V N 0.647 120.608 119.914 0.077 0.000 2.513 120 V HA 0.722 4.842 4.120 0.000 0.000 0.299 120 V C -0.064 176.096 176.094 0.110 0.000 1.035 120 V CA -1.149 61.220 62.300 0.116 0.000 0.889 120 V CB 1.735 33.695 31.823 0.229 0.000 0.988 120 V HN 0.111 nan 8.190 nan 0.000 0.440 121 A N 3.851 126.731 122.820 0.100 0.000 2.342 121 A HA 0.817 5.137 4.320 0.000 0.000 0.323 121 A C -1.541 176.121 177.584 0.129 0.000 1.125 121 A CA -0.526 51.570 52.037 0.097 0.000 0.785 121 A CB 1.034 20.069 19.000 0.057 0.000 1.221 121 A HN 0.868 nan 8.150 nan 0.000 0.463 122 Y N 1.935 122.245 120.300 0.018 0.000 2.361 122 Y HA 0.530 5.080 4.550 0.000 0.000 0.337 122 Y C -0.940 174.982 175.900 0.037 0.000 0.965 122 Y CA -0.635 57.469 58.100 0.008 0.000 1.091 122 Y CB 2.019 40.441 38.460 -0.065 0.000 1.182 122 Y HN 0.479 nan 8.280 nan 0.000 0.450 123 V N 6.128 125.972 119.914 -0.117 0.000 2.347 123 V HA 0.745 4.865 4.120 0.000 0.000 0.280 123 V C 0.276 176.421 176.094 0.084 0.000 1.021 123 V CA -0.204 62.116 62.300 0.034 0.000 0.847 123 V CB 0.757 32.568 31.823 -0.020 0.000 0.990 123 V HN 0.934 nan 8.190 nan 0.000 0.444 124 G N 2.512 111.482 108.800 0.284 0.000 2.714 124 G HA2 0.659 4.619 3.960 0.000 0.000 0.292 124 G HA3 0.659 4.619 3.960 0.000 0.000 0.292 124 G C -0.213 174.791 174.900 0.173 0.000 1.308 124 G CA 0.004 45.290 45.100 0.309 0.000 0.964 124 G HN 0.633 nan 8.290 nan 0.000 0.484 125 D N -1.655 118.834 120.400 0.147 0.000 2.490 125 D HA 0.126 4.766 4.640 0.000 0.000 0.246 125 D C -0.646 175.718 176.300 0.107 0.000 1.196 125 D CA 0.072 54.135 54.000 0.104 0.000 0.812 125 D CB 0.991 41.838 40.800 0.079 0.000 1.191 125 D HN 0.232 nan 8.370 nan 0.000 0.531 126 D N -0.180 120.281 120.400 0.101 0.000 2.559 126 D HA 0.346 4.986 4.640 0.000 0.000 0.250 126 D C 1.327 177.646 176.300 0.031 0.000 1.135 126 D CA -0.667 53.368 54.000 0.058 0.000 0.955 126 D CB 2.084 42.904 40.800 0.034 0.000 1.442 126 D HN -0.154 nan 8.370 nan 0.000 0.471 127 L N 1.138 122.327 121.223 -0.057 0.000 2.275 127 L HA -0.030 4.310 4.340 0.000 0.000 0.215 127 L C 2.166 179.053 176.870 0.028 0.000 1.119 127 L CA 0.481 55.297 54.840 -0.039 0.000 0.790 127 L CB -0.242 41.728 42.059 -0.148 0.000 0.919 127 L HN 0.431 nan 8.230 nan 0.000 0.443 128 I N -0.035 120.538 120.570 0.006 0.000 2.676 128 I HA -0.218 3.952 4.170 0.000 0.000 0.259 128 I C 1.781 177.894 176.117 -0.008 0.000 1.194 128 I CA 1.389 62.692 61.300 0.006 0.000 1.473 128 I CB -0.283 37.718 38.000 0.003 0.000 1.096 128 I HN 0.176 nan 8.210 nan 0.000 0.443 129 D N -0.479 119.931 120.400 0.016 0.000 2.277 129 D HA -0.199 4.441 4.640 0.000 0.000 0.208 129 D C 1.758 177.950 176.300 -0.179 0.000 0.962 129 D CA 0.542 54.493 54.000 -0.080 0.000 0.865 129 D CB -0.338 40.514 40.800 0.086 0.000 0.939 129 D HN 0.578 nan 8.370 nan 0.000 0.510 130 W N 2.052 123.231 121.300 -0.203 0.000 2.358 130 W HA -0.116 4.544 4.660 0.000 0.000 0.303 130 W C -1.226 175.151 176.519 -0.236 0.000 1.208 130 W CA 0.841 58.069 57.345 -0.195 0.000 1.274 130 W CB -0.940 28.448 29.460 -0.119 0.000 1.138 130 W HN 0.018 nan 8.180 nan 0.000 0.515 131 P HA -0.208 nan 4.420 nan 0.000 0.217 131 P C 1.725 178.658 177.300 -0.611 0.000 1.148 131 P CA 1.951 64.768 63.100 -0.471 0.000 0.828 131 P CB -0.211 31.343 31.700 -0.242 0.000 0.783 132 V N -1.467 118.036 119.914 -0.684 0.000 2.346 132 V HA -0.170 3.950 4.120 0.000 0.000 0.244 132 V C 2.378 177.887 176.094 -0.975 0.000 1.037 132 V CA 1.612 63.348 62.300 -0.940 0.000 1.029 132 V CB -1.074 30.143 31.823 -1.010 0.000 0.663 132 V HN 0.060 nan 8.190 nan 0.000 0.454 133 M N -0.201 118.866 119.600 -0.888 0.000 2.195 133 M HA -0.250 4.230 4.480 0.000 0.000 0.260 133 M C 2.206 178.042 176.300 -0.774 0.000 1.066 133 M CA 1.876 56.802 55.300 -0.624 0.000 1.089 133 M CB -0.461 31.990 32.600 -0.249 0.000 1.377 133 M HN 0.381 nan 8.290 nan 0.000 0.411 134 E N 0.485 119.908 120.200 -1.295 0.000 2.204 134 E HA -0.196 4.154 4.350 0.000 0.000 0.195 134 E C 1.517 177.798 176.600 -0.532 0.000 0.990 134 E CA 1.045 56.746 56.400 -1.164 0.000 0.821 134 E CB 0.202 29.146 29.700 -1.260 0.000 0.750 134 E HN 0.500 nan 8.360 nan 0.000 0.477 135 K N 0.212 120.321 120.400 -0.486 0.000 2.334 135 K HA 0.057 4.377 4.320 0.000 0.000 0.195 135 K C 0.923 177.454 176.600 -0.115 0.000 1.045 135 K CA 0.326 56.463 56.287 -0.251 0.000 1.004 135 K CB 0.837 33.214 32.500 -0.206 0.000 0.837 135 K HN 0.032 nan 8.250 nan 0.000 0.510 136 V N -1.509 118.299 119.914 -0.177 0.000 3.133 136 V HA 0.288 4.408 4.120 0.000 0.000 0.305 136 V C 1.380 177.481 176.094 0.012 0.000 1.084 136 V CA -0.030 62.261 62.300 -0.014 0.000 1.089 136 V CB 1.050 32.868 31.823 -0.009 0.000 1.073 136 V HN 0.202 nan 8.190 nan 0.000 0.477 137 G N 1.192 110.023 108.800 0.052 0.000 2.402 137 G HA2 -0.004 3.956 3.960 0.000 0.000 0.216 137 G HA3 -0.004 3.956 3.960 0.000 0.000 0.216 137 G C 0.369 175.297 174.900 0.047 0.000 1.162 137 G CA 1.056 46.182 45.100 0.043 0.000 0.777 137 G HN 0.787 nan 8.290 nan 0.000 0.539 138 L N 1.840 123.099 121.223 0.059 0.000 2.427 138 L HA 0.511 4.851 4.340 0.000 0.000 0.264 138 L C 0.060 176.993 176.870 0.105 0.000 0.989 138 L CA -0.820 54.065 54.840 0.075 0.000 0.865 138 L CB 1.709 43.802 42.059 0.057 0.000 1.209 138 L HN 0.087 nan 8.230 nan 0.000 0.430 139 S N 3.635 119.409 115.700 0.124 0.000 2.537 139 S HA 0.820 5.290 4.470 0.000 0.000 0.275 139 S C -0.336 174.388 174.600 0.207 0.000 1.272 139 S CA -0.632 57.669 58.200 0.170 0.000 1.050 139 S CB 1.560 64.877 63.200 0.196 0.000 0.961 139 S HN 0.378 nan 8.310 nan 0.000 0.496 140 V N 1.825 121.871 119.914 0.221 0.000 2.638 140 V HA 0.775 4.895 4.120 0.000 0.000 0.306 140 V C 0.074 176.268 176.094 0.167 0.000 1.052 140 V CA -0.767 61.654 62.300 0.202 0.000 0.885 140 V CB 1.439 33.383 31.823 0.201 0.000 0.999 140 V HN 1.210 nan 8.190 nan 0.000 0.424 141 A N 4.020 126.899 122.820 0.098 0.000 2.304 141 A HA 0.844 5.164 4.320 0.000 0.000 0.323 141 A C -0.102 177.484 177.584 0.003 0.000 1.195 141 A CA -0.574 51.498 52.037 0.060 0.000 0.826 141 A CB 1.453 20.468 19.000 0.026 0.000 1.184 141 A HN 1.438 nan 8.150 nan 0.000 0.496 142 V N 0.675 120.599 119.914 0.017 0.000 2.924 142 V HA 0.479 4.600 4.120 0.000 0.000 0.305 142 V C 1.461 177.531 176.094 -0.041 0.000 1.073 142 V CA 0.278 62.571 62.300 -0.013 0.000 1.098 142 V CB 0.179 32.007 31.823 0.009 0.000 1.000 142 V HN 1.502 nan 8.190 nan 0.000 0.484 143 A N 2.616 125.400 122.820 -0.060 0.000 1.927 143 A HA -0.209 4.111 4.320 0.000 0.000 0.220 143 A C 1.490 179.046 177.584 -0.047 0.000 1.185 143 A CA 2.190 54.188 52.037 -0.065 0.000 0.639 143 A CB -0.862 18.105 19.000 -0.055 0.000 0.820 143 A HN 1.229 nan 8.150 nan 0.000 0.451 144 D N -0.950 119.432 120.400 -0.029 0.000 2.525 144 D HA 0.508 5.148 4.640 0.000 0.000 0.229 144 D C 0.430 176.722 176.300 -0.013 0.000 1.202 144 D CA 0.281 54.265 54.000 -0.026 0.000 0.828 144 D CB -0.735 40.053 40.800 -0.019 0.000 1.008 144 D HN 0.427 nan 8.370 nan 0.000 0.493 145 A N 0.510 123.327 122.820 -0.004 0.000 2.409 145 A HA 0.059 4.379 4.320 0.000 0.000 0.246 145 A C 0.481 178.082 177.584 0.028 0.000 1.099 145 A CA -0.288 51.766 52.037 0.029 0.000 0.789 145 A CB -0.109 18.913 19.000 0.037 0.000 1.053 145 A HN 0.514 nan 8.150 nan 0.000 0.503 146 H N 0.841 119.900 119.070 -0.018 0.000 3.001 146 H HA 0.022 4.578 4.556 0.000 0.000 0.334 146 H C -1.591 173.708 175.328 -0.047 0.000 1.034 146 H CA -0.746 55.284 56.048 -0.029 0.000 1.420 146 H CB 0.748 30.495 29.762 -0.025 0.000 1.405 146 H HN 0.229 nan 8.280 nan 0.000 0.593 147 P HA -0.163 nan 4.420 nan 0.000 0.217 147 P C 1.615 178.881 177.300 -0.056 0.000 1.148 147 P CA 1.169 64.150 63.100 -0.199 0.000 0.834 147 P CB 0.170 31.704 31.700 -0.277 0.000 0.783 148 L N -2.259 119.038 121.223 0.122 0.000 2.492 148 L HA -0.021 4.319 4.340 0.000 0.000 0.223 148 L C 2.085 178.918 176.870 -0.061 0.000 1.132 148 L CA 0.341 55.219 54.840 0.063 0.000 0.850 148 L CB -0.368 41.763 42.059 0.120 0.000 0.966 148 L HN 0.003 nan 8.230 nan 0.000 0.454 149 L N -0.536 120.674 121.223 -0.021 0.000 2.253 149 L HA 0.024 4.364 4.340 0.000 0.000 0.205 149 L C 2.173 178.962 176.870 -0.135 0.000 1.078 149 L CA 1.232 55.998 54.840 -0.124 0.000 0.805 149 L CB -0.027 42.025 42.059 -0.011 0.000 0.963 149 L HN 0.039 nan 8.230 nan 0.000 0.459 150 I N 0.772 121.295 120.570 -0.078 0.000 2.113 150 I HA -0.266 3.904 4.170 0.000 0.000 0.242 150 I C -0.450 175.609 176.117 -0.097 0.000 1.064 150 I CA 1.649 62.903 61.300 -0.076 0.000 1.320 150 I CB -1.433 36.525 38.000 -0.071 0.000 1.028 150 I HN 0.303 nan 8.210 nan 0.000 0.406 151 P HA -0.042 nan 4.420 nan 0.000 0.233 151 P C 1.202 178.417 177.300 -0.140 0.000 1.167 151 P CA 1.053 64.088 63.100 -0.110 0.000 0.770 151 P CB -0.013 31.624 31.700 -0.105 0.000 0.837 152 R N -0.228 120.122 120.500 -0.251 0.000 2.127 152 R HA 0.223 4.563 4.340 0.000 0.000 0.217 152 R C 1.109 177.349 176.300 -0.100 0.000 1.074 152 R CA 0.285 56.151 56.100 -0.390 0.000 0.991 152 R CB -0.470 29.153 30.300 -1.128 0.000 0.895 152 R HN 0.104 nan 8.270 nan 0.000 0.450 153 A N 1.473 124.286 122.820 -0.012 0.000 2.407 153 A HA 0.027 4.347 4.320 0.000 0.000 0.248 153 A C 0.256 177.919 177.584 0.130 0.000 1.082 153 A CA -0.407 51.718 52.037 0.147 0.000 0.785 153 A CB 0.365 19.436 19.000 0.118 0.000 1.020 153 A HN 0.092 nan 8.150 nan 0.000 0.489 154 D N -0.714 119.791 120.400 0.175 0.000 2.117 154 D HA -0.072 4.568 4.640 0.000 0.000 0.197 154 D C -0.141 176.282 176.300 0.206 0.000 0.987 154 D CA 2.046 56.143 54.000 0.162 0.000 0.829 154 D CB -0.009 40.882 40.800 0.153 0.000 0.961 154 D HN 0.565 nan 8.370 nan 0.000 0.460 155 Y N 0.100 120.433 120.300 0.055 0.000 2.442 155 Y HA 0.383 4.933 4.550 0.000 0.000 0.344 155 Y C -1.252 174.666 175.900 0.030 0.000 0.976 155 Y CA -0.997 57.125 58.100 0.036 0.000 1.040 155 Y CB 1.677 40.156 38.460 0.030 0.000 1.228 155 Y HN -0.394 nan 8.280 nan 0.000 0.451 156 V N 5.288 124.834 119.914 -0.613 0.000 2.370 156 V HA 0.321 4.441 4.120 0.000 0.000 0.283 156 V C 0.086 175.648 176.094 -0.887 0.000 1.023 156 V CA -0.634 61.356 62.300 -0.516 0.000 0.857 156 V CB 1.369 33.016 31.823 -0.293 0.000 0.985 156 V HN 0.898 nan 8.190 nan 0.000 0.443 157 T N 2.587 116.842 114.554 -0.497 0.000 2.900 157 T HA 0.202 4.552 4.350 0.000 0.000 0.307 157 T C 1.037 175.597 174.700 -0.233 0.000 1.065 157 T CA -0.163 61.744 62.100 -0.322 0.000 1.105 157 T CB 1.004 69.813 68.868 -0.098 0.000 0.979 157 T HN 0.515 nan 8.240 nan 0.000 0.544 158 R N 0.822 121.237 120.500 -0.141 0.000 2.093 158 R HA 0.258 4.598 4.340 0.000 0.000 0.224 158 R C 0.656 176.938 176.300 -0.030 0.000 1.101 158 R CA 0.662 56.732 56.100 -0.049 0.000 0.979 158 R CB -0.239 30.099 30.300 0.063 0.000 0.877 158 R HN 0.631 nan 8.270 nan 0.000 0.441 159 I N 1.099 121.638 120.570 -0.051 0.000 2.428 159 I HA 0.252 4.422 4.170 0.000 0.000 0.289 159 I C 0.638 176.743 176.117 -0.021 0.000 1.019 159 I CA -1.292 59.999 61.300 -0.015 0.000 1.351 159 I CB 0.601 38.595 38.000 -0.009 0.000 1.412 159 I HN 0.077 nan 8.210 nan 0.000 0.513 160 A N 4.604 127.423 122.820 -0.002 0.000 2.406 160 A HA 0.502 4.822 4.320 0.000 0.000 0.243 160 A C 0.853 178.442 177.584 0.007 0.000 1.082 160 A CA -0.003 52.032 52.037 -0.002 0.000 0.786 160 A CB -0.162 18.839 19.000 0.003 0.000 1.029 160 A HN 0.922 nan 8.150 nan 0.000 0.495 161 G N -0.922 107.884 108.800 0.010 0.000 2.380 161 G HA2 0.502 4.462 3.960 0.000 0.000 0.242 161 G HA3 0.502 4.462 3.960 0.000 0.000 0.242 161 G C 1.216 176.131 174.900 0.025 0.000 1.298 161 G CA 0.490 45.602 45.100 0.020 0.000 0.878 161 G HN 2.318 nan 8.290 nan 0.000 0.542 162 G N 1.975 110.798 108.800 0.037 0.000 2.184 162 G HA2 -0.269 3.691 3.960 0.000 0.000 0.264 162 G HA3 -0.269 3.691 3.960 0.000 0.000 0.264 162 G C 1.264 176.192 174.900 0.047 0.000 0.975 162 G CA 0.606 45.732 45.100 0.043 0.000 0.642 162 G HN 0.707 nan 8.290 nan 0.000 0.536 163 R N -0.387 120.139 120.500 0.043 0.000 2.476 163 R HA 0.436 4.776 4.340 0.000 0.000 0.276 163 R C 1.648 177.983 176.300 0.057 0.000 0.941 163 R CA 0.936 57.063 56.100 0.046 0.000 1.088 163 R CB 0.518 30.840 30.300 0.037 0.000 1.216 163 R HN 1.353 nan 8.270 nan 0.000 0.533 164 G N -0.191 108.642 108.800 0.056 0.000 2.200 164 G HA2 -0.174 3.786 3.960 0.000 0.000 0.145 164 G HA3 -0.174 3.786 3.960 0.000 0.000 0.145 164 G C 0.875 175.786 174.900 0.018 0.000 1.021 164 G CA 0.112 45.250 45.100 0.064 0.000 0.720 164 G HN 0.268 nan 8.290 nan 0.000 0.494 165 A N -0.078 122.744 122.820 0.005 0.000 1.972 165 A HA 0.261 4.581 4.320 0.000 0.000 0.219 165 A C 2.493 180.067 177.584 -0.016 0.000 1.169 165 A CA 2.565 54.586 52.037 -0.026 0.000 0.635 165 A CB -0.289 18.707 19.000 -0.006 0.000 0.810 165 A HN 1.027 nan 8.150 nan 0.000 0.446 166 V N -0.190 119.734 119.914 0.017 0.000 2.407 166 V HA -0.167 3.953 4.120 0.000 0.000 0.245 166 V C 2.593 178.707 176.094 0.033 0.000 1.041 166 V CA 2.062 64.377 62.300 0.026 0.000 1.040 166 V CB -0.770 31.078 31.823 0.041 0.000 0.671 166 V HN 0.635 nan 8.190 nan 0.000 0.455 167 R N 1.174 121.708 120.500 0.057 0.000 2.091 167 R HA -0.227 4.113 4.340 0.000 0.000 0.238 167 R C 2.203 178.551 176.300 0.080 0.000 1.136 167 R CA 2.330 58.491 56.100 0.101 0.000 0.959 167 R CB -0.700 29.691 30.300 0.151 0.000 0.856 167 R HN 0.677 nan 8.270 nan 0.000 0.437 168 E N -0.610 119.550 120.200 -0.066 0.000 2.058 168 E HA -0.170 4.180 4.350 0.000 0.000 0.194 168 E C 1.717 178.237 176.600 -0.134 0.000 0.997 168 E CA 1.930 58.104 56.400 -0.376 0.000 0.801 168 E CB -0.042 29.203 29.700 -0.759 0.000 0.746 168 E HN 0.233 nan 8.360 nan 0.000 0.450 169 V N 0.566 120.449 119.914 -0.052 0.000 2.427 169 V HA -0.308 3.812 4.120 0.000 0.000 0.248 169 V C 2.589 178.682 176.094 -0.002 0.000 1.051 169 V CA 1.583 63.874 62.300 -0.014 0.000 1.048 169 V CB -0.490 31.346 31.823 0.022 0.000 0.666 169 V HN 0.557 nan 8.190 nan 0.000 0.456 170 C N 0.251 119.565 119.300 0.023 0.000 2.413 170 C HA -0.169 4.291 4.460 0.000 0.000 0.276 170 C C 2.561 177.584 174.990 0.055 0.000 1.236 170 C CA 1.029 60.069 59.018 0.036 0.000 1.735 170 C CB -1.061 26.709 27.740 0.049 0.000 2.031 170 C HN 0.599 nan 8.230 nan 0.000 0.474 171 D N 0.557 121.020 120.400 0.104 0.000 2.149 171 D HA -0.125 4.515 4.640 0.000 0.000 0.198 171 D C 1.879 178.233 176.300 0.090 0.000 0.990 171 D CA 0.957 55.042 54.000 0.141 0.000 0.839 171 D CB -0.580 40.395 40.800 0.292 0.000 0.948 171 D HN 0.372 nan 8.370 nan 0.000 0.460 172 L N 0.609 121.859 121.223 0.046 0.000 2.027 172 L HA -0.103 4.237 4.340 0.000 0.000 0.206 172 L C 2.176 179.026 176.870 -0.033 0.000 1.074 172 L CA 1.406 56.229 54.840 -0.028 0.000 0.745 172 L CB -0.543 41.421 42.059 -0.158 0.000 0.898 172 L HN -0.004 nan 8.230 nan 0.000 0.433 173 L N -1.254 119.955 121.223 -0.024 0.000 2.046 173 L HA -0.216 4.124 4.340 0.000 0.000 0.208 173 L C 2.520 179.388 176.870 -0.003 0.000 1.077 173 L CA 1.209 56.039 54.840 -0.017 0.000 0.747 173 L CB -0.687 41.366 42.059 -0.009 0.000 0.896 173 L HN 0.299 nan 8.230 nan 0.000 0.432 174 L N -0.635 120.594 121.223 0.009 0.000 2.093 174 L HA -0.201 4.139 4.340 0.000 0.000 0.208 174 L C 2.548 179.426 176.870 0.014 0.000 1.085 174 L CA 0.623 55.471 54.840 0.014 0.000 0.755 174 L CB -0.410 41.663 42.059 0.024 0.000 0.904 174 L HN 0.249 nan 8.230 nan 0.000 0.435 175 L N 0.360 121.593 121.223 0.018 0.000 2.056 175 L HA -0.067 4.273 4.340 0.000 0.000 0.207 175 L C 2.605 179.477 176.870 0.004 0.000 1.078 175 L CA 1.915 56.764 54.840 0.015 0.000 0.749 175 L CB -0.673 41.399 42.059 0.022 0.000 0.901 175 L HN 0.113 nan 8.230 nan 0.000 0.433 176 A N -1.252 121.565 122.820 -0.005 0.000 2.019 176 A HA -0.201 4.119 4.320 0.000 0.000 0.219 176 A C 2.090 179.671 177.584 -0.004 0.000 1.164 176 A CA 1.721 53.752 52.037 -0.009 0.000 0.644 176 A CB -0.442 18.545 19.000 -0.021 0.000 0.805 176 A HN 0.701 nan 8.150 nan 0.000 0.449 177 Q N -1.802 117.997 119.800 -0.002 0.000 2.282 177 Q HA 0.303 4.643 4.340 0.000 0.000 0.206 177 Q C 0.807 176.808 176.000 0.002 0.000 0.878 177 Q CA 0.235 56.038 55.803 -0.000 0.000 0.944 177 Q CB 0.444 29.182 28.738 -0.001 0.000 1.100 177 Q HN 0.801 nan 8.270 nan 0.000 0.509 178 G N 2.048 110.850 108.800 0.004 0.000 2.246 178 G HA2 -0.301 3.659 3.960 0.000 0.000 0.273 178 G HA3 -0.301 3.659 3.960 0.000 0.000 0.273 178 G C 0.349 175.253 174.900 0.006 0.000 1.055 178 G CA 0.558 45.662 45.100 0.006 0.000 0.851 178 G HN 0.313 nan 8.290 nan 0.000 0.500 179 K N -1.192 119.213 120.400 0.008 0.000 2.438 179 K HA 0.338 4.658 4.320 0.000 0.000 0.206 179 K C 2.071 178.680 176.600 0.014 0.000 1.081 179 K CA -0.104 56.187 56.287 0.008 0.000 1.053 179 K CB 0.390 32.892 32.500 0.003 0.000 0.908 179 K HN 0.241 nan 8.250 nan 0.000 0.556 180 L N 1.925 123.160 121.223 0.020 0.000 2.046 180 L HA -0.153 4.187 4.340 0.000 0.000 0.208 180 L C 1.080 177.972 176.870 0.037 0.000 1.077 180 L CA 2.098 56.958 54.840 0.033 0.000 0.747 180 L CB -0.128 41.952 42.059 0.035 0.000 0.896 180 L HN 0.064 nan 8.230 nan 0.000 0.432 181 D N -0.768 119.649 120.400 0.027 0.000 2.149 181 D HA -0.125 4.515 4.640 0.000 0.000 0.201 181 D C 2.010 178.326 176.300 0.027 0.000 0.972 181 D CA 0.970 54.986 54.000 0.027 0.000 0.835 181 D CB -0.036 40.775 40.800 0.018 0.000 0.966 181 D HN 0.387 nan 8.370 nan 0.000 0.476 182 E N 0.567 120.779 120.200 0.019 0.000 2.358 182 E HA 0.072 4.422 4.350 0.000 0.000 0.195 182 E C 0.668 177.275 176.600 0.011 0.000 1.010 182 E CA 0.105 56.512 56.400 0.013 0.000 0.856 182 E CB -0.260 29.444 29.700 0.006 0.000 0.795 182 E HN 0.152 nan 8.360 nan 0.000 0.504 183 A N 1.841 124.669 122.820 0.014 0.000 2.524 183 A HA 0.167 4.487 4.320 0.000 0.000 0.250 183 A C -0.030 177.551 177.584 -0.004 0.000 1.078 183 A CA 0.356 52.391 52.037 -0.004 0.000 0.761 183 A CB -0.020 18.984 19.000 0.006 0.000 1.012 183 A HN -0.054 nan 8.150 nan 0.000 0.500 184 K N 1.619 121.982 120.400 -0.062 0.000 2.507 184 K HA 0.604 4.924 4.320 0.000 0.000 0.251 184 K C 0.171 176.632 176.600 -0.231 0.000 0.943 184 K CA -0.022 56.217 56.287 -0.079 0.000 0.794 184 K CB 2.434 34.926 32.500 -0.014 0.000 1.188 184 K HN 0.903 nan 8.250 nan 0.000 0.428 185 G N 1.289 109.800 108.800 -0.483 0.000 3.086 185 G HA2 0.461 4.421 3.960 0.000 0.000 0.282 185 G HA3 0.461 4.421 3.960 0.000 0.000 0.282 185 G C -1.499 173.230 174.900 -0.284 0.000 1.343 185 G CA -0.511 44.256 45.100 -0.555 0.000 0.895 185 G HN 0.342 nan 8.290 nan 0.000 0.557 186 Q N -0.128 119.586 119.800 -0.144 0.000 2.331 186 Q HA 0.560 4.900 4.340 0.000 0.000 0.267 186 Q C -0.264 175.876 176.000 0.233 0.000 1.006 186 Q CA -0.381 55.477 55.803 0.090 0.000 0.818 186 Q CB 2.008 30.764 28.738 0.031 0.000 1.276 186 Q HN 0.397 nan 8.270 nan 0.000 0.450 187 S N 3.992 119.905 115.700 0.354 0.000 3.024 187 S HA 0.382 4.852 4.470 0.000 0.000 0.316 187 S C -0.189 174.486 174.600 0.125 0.000 1.197 187 S CA -0.214 58.138 58.200 0.252 0.000 1.097 187 S CB -1.013 62.253 63.200 0.110 0.000 1.471 187 S HN 0.523 nan 8.310 nan 0.000 0.543 188 I N 0.000 120.633 120.570 0.105 0.000 2.984 188 I HA 0.000 4.170 4.170 0.000 0.000 0.288 188 I CA 0.000 61.334 61.300 0.057 0.000 1.566 188 I CB 0.000 38.018 38.000 0.030 0.000 1.214 188 I HN 0.000 nan 8.210 nan 0.000 0.494