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 1rrf_1_A DATA FIRST_RESID 2 DATA SEQUENCE GNIFANLFKG LFGKKEMRIL MVGLDAAGKT TILYKLKLGE IVTTIPTIGF DATA SEQUENCE NVETVEYKNI SFTVWDVGGQ DKIRPLWRXX FQNTQGLIFV VDSNDRERVN DATA SEQUENCE EAREELMRML AEDELRDAVL LVFANKQDLP NAMNAAEITD KLGLHSLRHR DATA SEQUENCE NWYIQATCAT SGDGLYEGLD WLSNQLR 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.954 3.960 -0.010 0.000 0.244 2 G C 0.000 174.932 174.900 0.053 0.000 0.946 2 G CA 0.000 45.102 45.100 0.003 0.000 0.502 3 N N 0.667 119.413 118.700 0.076 0.000 2.976 3 N HA 0.082 4.816 4.740 -0.010 0.000 0.220 3 N C 1.495 177.049 175.510 0.073 0.000 1.428 3 N CA 0.067 53.182 53.050 0.108 0.000 0.748 3 N CB 0.130 38.747 38.487 0.216 0.000 1.484 3 N HN 0.836 nan 8.380 nan 0.000 0.578 4 I N -1.235 119.278 120.570 -0.094 0.000 2.227 4 I HA -0.304 3.860 4.170 -0.010 0.000 0.250 4 I C 0.802 176.906 176.117 -0.021 0.000 1.087 4 I CA 1.561 62.784 61.300 -0.129 0.000 1.352 4 I CB -0.669 37.117 38.000 -0.357 0.000 1.043 4 I HN 0.072 nan 8.210 nan 0.000 0.425 5 F N 2.089 122.152 119.950 0.188 0.000 2.053 5 F HA 0.138 4.661 4.527 -0.007 0.000 0.292 5 F C 3.067 178.970 175.800 0.172 0.000 1.125 5 F CA 1.245 59.335 58.000 0.149 0.000 1.193 5 F CB -1.461 37.639 39.000 0.166 0.000 0.996 5 F HN 0.064 nan 8.300 nan 0.000 0.470 6 A N 0.453 123.563 122.820 0.482 0.000 2.023 6 A HA -0.293 4.021 4.320 -0.010 0.000 0.223 6 A C 2.109 179.819 177.584 0.210 0.000 1.180 6 A CA 2.358 54.666 52.037 0.453 0.000 0.659 6 A CB -0.994 18.431 19.000 0.708 0.000 0.817 6 A HN 0.487 nan 8.150 nan 0.000 0.466 7 N N -0.487 118.318 118.700 0.175 0.000 2.300 7 N HA 0.016 4.750 4.740 -0.010 0.000 0.179 7 N C 1.615 177.076 175.510 -0.083 0.000 1.016 7 N CA 1.042 54.135 53.050 0.070 0.000 0.876 7 N CB -0.271 38.273 38.487 0.095 0.000 0.979 7 N HN 0.544 nan 8.380 nan 0.000 0.432 8 L N -0.158 120.945 121.223 -0.199 0.000 2.191 8 L HA -0.092 4.242 4.340 -0.010 0.000 0.212 8 L C 0.946 177.469 176.870 -0.578 0.000 1.103 8 L CA 0.866 55.430 54.840 -0.460 0.000 0.769 8 L CB -0.372 41.247 42.059 -0.734 0.000 0.908 8 L HN 0.031 nan 8.230 nan 0.000 0.438 9 F N -0.095 119.690 119.950 -0.274 0.000 2.693 9 F HA 0.123 4.646 4.527 -0.008 0.000 0.303 9 F C 1.272 176.563 175.800 -0.849 0.000 1.143 9 F CA 0.069 57.782 58.000 -0.479 0.000 1.389 9 F CB -0.416 38.309 39.000 -0.458 0.000 1.060 9 F HN -0.107 nan 8.300 nan 0.000 0.535 10 K N -0.075 120.035 120.400 -0.483 0.000 2.143 10 K HA 0.499 4.812 4.320 -0.010 0.000 0.272 10 K C 1.032 177.508 176.600 -0.206 0.000 1.001 10 K CA 0.640 56.660 56.287 -0.445 0.000 0.915 10 K CB 1.157 33.620 32.500 -0.062 0.000 1.047 10 K HN 0.343 nan 8.250 nan 0.000 0.458 11 G N 2.718 111.461 108.800 -0.096 0.000 2.376 11 G HA2 -0.241 3.713 3.960 -0.010 0.000 0.208 11 G HA3 -0.241 3.713 3.960 -0.010 0.000 0.208 11 G C 0.745 175.621 174.900 -0.039 0.000 1.032 11 G CA 0.117 45.196 45.100 -0.035 0.000 0.641 11 G HN 0.555 nan 8.290 nan 0.000 0.503 12 L N 0.957 122.102 121.223 -0.129 0.000 2.395 12 L HA 0.349 4.682 4.340 -0.010 0.000 0.218 12 L C 0.875 177.742 176.870 -0.005 0.000 1.130 12 L CA 0.044 54.825 54.840 -0.098 0.000 0.826 12 L CB -0.208 41.770 42.059 -0.134 0.000 0.941 12 L HN 0.135 nan 8.230 nan 0.000 0.451 13 F N 1.672 121.622 119.950 0.000 0.000 2.502 13 F HA 0.395 4.915 4.527 -0.012 0.000 0.361 13 F C 1.011 176.812 175.800 0.002 0.000 1.157 13 F CA -0.559 57.438 58.000 -0.005 0.000 1.096 13 F CB -0.073 38.923 39.000 -0.007 0.000 1.141 13 F HN -0.065 nan 8.300 nan 0.000 0.579 14 G N 2.976 111.893 108.800 0.194 0.000 3.391 14 G HA2 0.284 4.237 3.960 -0.010 0.000 0.257 14 G HA3 0.284 4.237 3.960 -0.010 0.000 0.257 14 G C 0.281 175.220 174.900 0.065 0.000 3.853 14 G CA -0.653 44.510 45.100 0.104 0.000 0.453 14 G HN 0.458 nan 8.290 nan 0.000 0.287 15 K N -1.199 119.234 120.400 0.054 0.000 5.191 15 K HA -0.303 4.011 4.320 -0.010 0.000 0.418 15 K C 1.214 177.834 176.600 0.034 0.000 0.479 15 K CA 2.191 58.501 56.287 0.038 0.000 1.786 15 K CB -0.585 31.931 32.500 0.028 0.000 1.038 15 K HN 0.551 nan 8.250 nan 0.000 0.609 16 K N 2.118 122.537 120.400 0.032 0.000 2.118 16 K HA 0.169 4.483 4.320 -0.010 0.000 0.267 16 K C -0.600 176.016 176.600 0.025 0.000 0.991 16 K CA -0.388 55.914 56.287 0.024 0.000 0.916 16 K CB 1.265 33.775 32.500 0.016 0.000 1.041 16 K HN 0.166 nan 8.250 nan 0.000 0.455 17 E N 3.929 124.141 120.200 0.021 0.000 2.316 17 E HA 0.058 4.402 4.350 -0.010 0.000 0.275 17 E C -0.662 175.934 176.600 -0.006 0.000 1.029 17 E CA -0.355 56.055 56.400 0.016 0.000 0.871 17 E CB 0.655 30.368 29.700 0.021 0.000 1.022 17 E HN 0.409 nan 8.360 nan 0.000 0.418 18 M N 4.024 123.606 119.600 -0.029 0.000 2.300 18 M HA 0.361 4.835 4.480 -0.010 0.000 0.348 18 M C -0.232 175.995 176.300 -0.121 0.000 1.151 18 M CA -0.368 54.885 55.300 -0.079 0.000 1.046 18 M CB 1.527 34.058 32.600 -0.114 0.000 1.647 18 M HN 0.461 nan 8.290 nan 0.000 0.451 19 R N 2.941 123.364 120.500 -0.128 0.000 2.532 19 R HA 0.675 5.009 4.340 -0.010 0.000 0.297 19 R C -1.625 174.547 176.300 -0.213 0.000 0.984 19 R CA -0.409 55.603 56.100 -0.146 0.000 0.884 19 R CB 1.565 31.840 30.300 -0.042 0.000 1.182 19 R HN 0.740 nan 8.270 nan 0.000 0.442 20 I N 5.610 125.962 120.570 -0.364 0.000 2.382 20 I HA 0.261 4.425 4.170 -0.010 0.000 0.286 20 I C -0.133 175.820 176.117 -0.273 0.000 1.002 20 I CA -0.690 60.365 61.300 -0.408 0.000 1.135 20 I CB 1.669 39.190 38.000 -0.799 0.000 1.288 20 I HN 0.435 nan 8.210 nan 0.000 0.448 21 L N 6.873 127.989 121.223 -0.179 0.000 2.331 21 L HA 0.439 4.772 4.340 -0.010 0.000 0.278 21 L C -0.256 176.505 176.870 -0.181 0.000 1.106 21 L CA 0.007 54.730 54.840 -0.196 0.000 0.824 21 L CB 1.221 43.145 42.059 -0.225 0.000 1.142 21 L HN 0.641 nan 8.230 nan 0.000 0.443 22 M N 6.150 125.618 119.600 -0.221 0.000 2.106 22 M HA 0.498 4.972 4.480 -0.010 0.000 0.288 22 M C -1.281 174.816 176.300 -0.337 0.000 0.941 22 M CA -0.553 54.652 55.300 -0.158 0.000 0.934 22 M CB 1.420 34.028 32.600 0.014 0.000 1.551 22 M HN 0.369 nan 8.290 nan 0.000 0.437 23 V N 1.498 121.189 119.914 -0.373 0.000 3.160 23 V HA 1.143 5.256 4.120 -0.010 0.000 0.310 23 V C -0.406 175.333 176.094 -0.592 0.000 1.181 23 V CA -0.090 61.921 62.300 -0.481 0.000 1.047 23 V CB 1.469 32.971 31.823 -0.535 0.000 1.068 23 V HN 1.000 nan 8.190 nan 0.000 0.441 24 G N 0.157 108.619 108.800 -0.563 0.000 2.315 24 G HA2 0.511 4.465 3.960 -0.010 0.000 0.294 24 G HA3 0.511 4.465 3.960 -0.010 0.000 0.294 24 G C -1.896 172.842 174.900 -0.270 0.000 1.300 24 G CA -0.698 43.913 45.100 -0.814 0.000 0.843 24 G HN 0.850 nan 8.290 nan 0.000 0.527 25 L N 1.352 122.486 121.223 -0.148 0.000 2.505 25 L HA 0.332 4.666 4.340 -0.010 0.000 0.226 25 L C 0.949 177.804 176.870 -0.025 0.000 1.211 25 L CA -0.446 54.387 54.840 -0.011 0.000 0.828 25 L CB 0.385 42.469 42.059 0.042 0.000 1.331 25 L HN 0.749 nan 8.230 nan 0.000 0.513 26 D N 0.660 121.068 120.400 0.013 0.000 2.390 26 D HA 0.246 4.880 4.640 -0.010 0.000 0.249 26 D C 0.300 176.597 176.300 -0.005 0.000 1.144 26 D CA 0.485 54.490 54.000 0.009 0.000 0.880 26 D CB 0.945 41.762 40.800 0.028 0.000 1.182 26 D HN 0.789 nan 8.370 nan 0.000 0.451 27 A N 1.539 124.350 122.820 -0.016 0.000 3.031 27 A HA -0.120 4.194 4.320 -0.010 0.000 0.244 27 A C 1.374 178.941 177.584 -0.029 0.000 1.341 27 A CA 0.874 52.899 52.037 -0.019 0.000 0.943 27 A CB -1.966 17.029 19.000 -0.008 0.000 1.122 27 A HN 1.030 nan 8.150 nan 0.000 0.760 28 A N -0.832 121.959 122.820 -0.049 0.000 1.975 28 A HA 0.512 4.826 4.320 -0.010 0.000 0.215 28 A C 2.428 179.977 177.584 -0.058 0.000 1.170 28 A CA 1.795 53.795 52.037 -0.060 0.000 0.656 28 A CB -0.387 18.545 19.000 -0.113 0.000 0.821 28 A HN 2.738 nan 8.150 nan 0.000 0.449 29 G N -0.539 108.224 108.800 -0.062 0.000 2.309 29 G HA2 -0.147 3.807 3.960 -0.010 0.000 0.183 29 G HA3 -0.147 3.807 3.960 -0.010 0.000 0.183 29 G C 0.416 175.269 174.900 -0.078 0.000 1.063 29 G CA 0.344 45.406 45.100 -0.064 0.000 0.768 29 G HN 0.451 nan 8.290 nan 0.000 0.490 30 K N -0.696 119.659 120.400 -0.075 0.000 2.305 30 K HA 0.083 4.396 4.320 -0.010 0.000 0.199 30 K C 2.375 178.942 176.600 -0.055 0.000 1.047 30 K CA 1.273 57.517 56.287 -0.071 0.000 0.976 30 K CB 0.096 32.543 32.500 -0.088 0.000 0.765 30 K HN 0.289 nan 8.250 nan 0.000 0.474 31 T N 0.791 115.317 114.554 -0.046 0.000 2.809 31 T HA -0.073 4.271 4.350 -0.010 0.000 0.260 31 T C 1.879 176.568 174.700 -0.017 0.000 1.039 31 T CA 1.404 63.487 62.100 -0.028 0.000 1.141 31 T CB -0.178 68.673 68.868 -0.029 0.000 0.869 31 T HN 0.176 nan 8.240 nan 0.000 0.437 32 T N 2.358 116.893 114.554 -0.032 0.000 2.803 32 T HA 0.027 4.371 4.350 -0.010 0.000 0.269 32 T C 1.911 176.600 174.700 -0.018 0.000 1.052 32 T CA 0.802 62.897 62.100 -0.007 0.000 1.136 32 T CB -0.361 68.488 68.868 -0.032 0.000 0.864 32 T HN 0.311 nan 8.240 nan 0.000 0.467 33 I N 0.432 120.948 120.570 -0.089 0.000 2.202 33 I HA -0.108 4.056 4.170 -0.010 0.000 0.242 33 I C 2.347 178.356 176.117 -0.180 0.000 1.091 33 I CA 1.122 62.317 61.300 -0.175 0.000 1.368 33 I CB -0.345 37.522 38.000 -0.222 0.000 1.058 33 I HN 0.199 nan 8.210 nan 0.000 0.410 34 L N -0.327 120.824 121.223 -0.119 0.000 2.012 34 L HA -0.291 4.043 4.340 -0.010 0.000 0.210 34 L C 2.733 179.543 176.870 -0.100 0.000 1.073 34 L CA 1.808 56.564 54.840 -0.140 0.000 0.748 34 L CB -0.673 41.353 42.059 -0.055 0.000 0.891 34 L HN 0.302 nan 8.230 nan 0.000 0.431 35 Y N 0.599 120.823 120.300 -0.126 0.000 2.200 35 Y HA -0.226 4.317 4.550 -0.011 0.000 0.290 35 Y C 2.586 178.436 175.900 -0.083 0.000 1.137 35 Y CA 1.480 59.527 58.100 -0.088 0.000 1.163 35 Y CB 0.033 38.457 38.460 -0.060 0.000 0.988 35 Y HN -0.074 nan 8.280 nan 0.000 0.518 36 K N 0.288 120.642 120.400 -0.077 0.000 2.148 36 K HA -0.139 4.175 4.320 -0.010 0.000 0.204 36 K C 2.028 178.504 176.600 -0.206 0.000 1.050 36 K CA 0.942 57.154 56.287 -0.126 0.000 0.942 36 K CB -0.697 31.778 32.500 -0.041 0.000 0.724 36 K HN 0.382 nan 8.250 nan 0.000 0.446 37 L N 1.809 122.821 121.223 -0.352 0.000 2.261 37 L HA -0.127 4.207 4.340 -0.010 0.000 0.216 37 L C 0.182 176.950 176.870 -0.170 0.000 1.114 37 L CA 1.347 55.881 54.840 -0.511 0.000 0.777 37 L CB -0.386 41.338 42.059 -0.558 0.000 0.910 37 L HN 0.179 nan 8.230 nan 0.000 0.440 38 K N -0.748 119.542 120.400 -0.183 0.000 3.311 38 K HA -0.236 4.078 4.320 -0.010 0.000 0.270 38 K C 0.313 176.903 176.600 -0.017 0.000 0.927 38 K CA 0.228 56.438 56.287 -0.128 0.000 0.706 38 K CB -1.582 30.871 32.500 -0.079 0.000 1.418 38 K HN 0.167 nan 8.250 nan 0.000 0.459 39 L N -0.149 121.056 121.223 -0.031 0.000 2.818 39 L HA 0.255 4.589 4.340 -0.010 0.000 0.243 39 L C 0.847 177.731 176.870 0.022 0.000 1.185 39 L CA 1.092 55.971 54.840 0.065 0.000 0.988 39 L CB 1.124 43.218 42.059 0.057 0.000 1.292 39 L HN 0.601 nan 8.230 nan 0.000 0.519 40 G N -1.118 107.665 108.800 -0.030 0.000 2.347 40 G HA2 0.009 3.963 3.960 -0.010 0.000 0.477 40 G HA3 0.009 3.963 3.960 -0.010 0.000 0.477 40 G C -1.281 173.608 174.900 -0.019 0.000 1.349 40 G CA -1.009 44.075 45.100 -0.027 0.000 1.000 40 G HN -0.164 nan 8.290 nan 0.000 0.605 41 E N 0.018 120.215 120.200 -0.005 0.000 2.227 41 E HA 0.396 4.740 4.350 -0.010 0.000 0.282 41 E C 0.627 177.241 176.600 0.022 0.000 1.015 41 E CA -0.620 55.788 56.400 0.013 0.000 0.823 41 E CB 1.627 31.337 29.700 0.017 0.000 1.081 41 E HN 0.467 nan 8.360 nan 0.000 0.396 42 I N 3.072 123.662 120.570 0.033 0.000 2.769 42 I HA -0.107 4.057 4.170 -0.010 0.000 0.285 42 I C 0.501 176.634 176.117 0.025 0.000 1.173 42 I CA 0.102 61.422 61.300 0.033 0.000 1.389 42 I CB -0.110 37.918 38.000 0.047 0.000 1.404 42 I HN 0.127 nan 8.210 nan 0.000 0.544 43 V N 2.949 122.877 119.914 0.022 0.000 2.347 43 V HA 0.433 4.547 4.120 -0.010 0.000 0.280 43 V C 0.266 176.360 176.094 0.001 0.000 1.021 43 V CA -0.398 61.909 62.300 0.012 0.000 0.847 43 V CB 1.012 32.841 31.823 0.011 0.000 0.990 43 V HN 0.609 nan 8.190 nan 0.000 0.444 44 T N 5.260 119.809 114.554 -0.008 0.000 2.889 44 T HA 0.658 5.002 4.350 -0.010 0.000 0.291 44 T C 0.386 175.064 174.700 -0.038 0.000 0.995 44 T CA 0.112 62.198 62.100 -0.024 0.000 1.092 44 T CB 1.160 70.016 68.868 -0.020 0.000 0.954 44 T HN 1.140 nan 8.240 nan 0.000 0.506 45 T N -0.385 114.127 114.554 -0.070 0.000 2.896 45 T HA 0.690 5.034 4.350 -0.010 0.000 0.297 45 T C -0.587 174.040 174.700 -0.122 0.000 1.108 45 T CA -0.872 61.178 62.100 -0.082 0.000 1.004 45 T CB 1.175 69.990 68.868 -0.089 0.000 1.159 45 T HN 0.467 nan 8.240 nan 0.000 0.499 46 I N 2.573 123.088 120.570 -0.092 0.000 2.750 46 I HA 0.252 4.416 4.170 -0.010 0.000 0.279 46 I C -1.864 174.219 176.117 -0.055 0.000 1.206 46 I CA -2.237 59.013 61.300 -0.084 0.000 1.101 46 I CB 1.622 39.602 38.000 -0.033 0.000 1.431 46 I HN 0.514 nan 8.210 nan 0.000 0.551 47 P HA -0.071 nan 4.420 nan 0.000 0.218 47 P C 0.380 177.742 177.300 0.104 0.000 1.148 47 P CA 1.358 64.463 63.100 0.008 0.000 0.822 47 P CB 0.277 31.968 31.700 -0.015 0.000 0.784 48 T N -1.362 113.290 114.554 0.163 0.000 2.942 48 T HA 0.345 4.689 4.350 -0.010 0.000 0.327 48 T C -0.643 174.133 174.700 0.127 0.000 1.360 48 T CA -0.751 61.428 62.100 0.131 0.000 1.055 48 T CB 0.920 69.866 68.868 0.130 0.000 1.261 48 T HN -0.231 nan 8.240 nan 0.000 0.485 49 I N 3.072 123.689 120.570 0.078 0.000 2.919 49 I HA 0.153 4.317 4.170 -0.010 0.000 0.299 49 I C 1.613 177.788 176.117 0.098 0.000 1.221 49 I CA 1.654 62.995 61.300 0.069 0.000 1.424 49 I CB -0.147 37.880 38.000 0.044 0.000 1.358 49 I HN 1.087 nan 8.210 nan 0.000 0.551 50 G N 5.808 114.670 108.800 0.103 0.000 2.284 50 G HA2 -0.314 3.640 3.960 -0.010 0.000 0.230 50 G HA3 -0.314 3.640 3.960 -0.010 0.000 0.230 50 G C 0.199 175.219 174.900 0.200 0.000 1.021 50 G CA -0.290 44.886 45.100 0.127 0.000 0.619 50 G HN 0.549 nan 8.290 nan 0.000 0.510 51 F N 4.361 124.325 119.950 0.023 0.000 2.451 51 F HA 0.494 5.028 4.527 0.011 0.000 0.356 51 F C 0.125 175.913 175.800 -0.019 0.000 1.178 51 F CA -1.932 56.063 58.000 -0.008 0.000 1.210 51 F CB -0.520 38.450 39.000 -0.049 0.000 1.504 51 F HN 0.106 nan 8.300 nan 0.000 0.598 52 N N 5.140 123.823 118.700 -0.028 0.000 2.406 52 N HA 0.220 4.954 4.740 -0.010 0.000 0.251 52 N C -1.154 174.234 175.510 -0.202 0.000 1.069 52 N CA -0.283 52.696 53.050 -0.118 0.000 0.947 52 N CB 2.048 40.527 38.487 -0.014 0.000 1.111 52 N HN 0.195 nan 8.380 nan 0.000 0.497 53 V N 3.180 122.886 119.914 -0.346 0.000 2.334 53 V HA 0.166 4.280 4.120 -0.010 0.000 0.281 53 V C 0.085 176.118 176.094 -0.101 0.000 1.016 53 V CA -0.621 61.511 62.300 -0.280 0.000 0.832 53 V CB 1.298 32.762 31.823 -0.599 0.000 0.999 53 V HN 0.583 nan 8.190 nan 0.000 0.439 54 E N 2.734 122.928 120.200 -0.009 0.000 2.283 54 E HA 0.740 5.084 4.350 -0.010 0.000 0.267 54 E C -0.608 176.019 176.600 0.045 0.000 1.045 54 E CA -0.509 55.898 56.400 0.011 0.000 0.884 54 E CB 1.765 31.476 29.700 0.018 0.000 1.106 54 E HN 0.616 nan 8.360 nan 0.000 0.408 55 T N 0.338 114.920 114.554 0.047 0.000 2.885 55 T HA 0.451 4.795 4.350 -0.010 0.000 0.322 55 T C -1.139 173.605 174.700 0.073 0.000 1.387 55 T CA -0.603 61.543 62.100 0.076 0.000 1.041 55 T CB 1.644 70.551 68.868 0.064 0.000 1.287 55 T HN 0.217 nan 8.240 nan 0.000 0.491 56 V N 1.166 121.144 119.914 0.107 0.000 3.181 56 V HA 0.759 4.873 4.120 -0.010 0.000 0.308 56 V C -1.180 174.996 176.094 0.137 0.000 1.214 56 V CA -0.845 61.510 62.300 0.092 0.000 1.053 56 V CB 2.468 34.317 31.823 0.044 0.000 1.069 56 V HN 0.943 nan 8.190 nan 0.000 0.441 57 E N 0.813 121.090 120.200 0.129 0.000 2.428 57 E HA 0.273 4.617 4.350 -0.010 0.000 0.307 57 E C -2.326 174.394 176.600 0.199 0.000 0.902 57 E CA -0.508 55.985 56.400 0.155 0.000 0.799 57 E CB 1.718 31.482 29.700 0.106 0.000 1.351 57 E HN 0.594 nan 8.360 nan 0.000 0.392 58 Y N 5.241 125.609 120.300 0.113 0.000 2.353 58 Y HA 0.321 4.864 4.550 -0.011 0.000 0.340 58 Y C 0.849 176.851 175.900 0.170 0.000 0.972 58 Y CA -0.707 57.475 58.100 0.137 0.000 1.157 58 Y CB 0.230 38.814 38.460 0.207 0.000 1.157 58 Y HN 0.601 nan 8.280 nan 0.000 0.495 59 K N 2.807 123.432 120.400 0.375 0.000 5.335 59 K HA -0.343 3.971 4.320 -0.010 0.000 0.272 59 K C 0.573 177.273 176.600 0.167 0.000 0.665 59 K CA 2.497 58.903 56.287 0.198 0.000 0.885 59 K CB -1.336 31.178 32.500 0.024 0.000 0.784 59 K HN 0.936 nan 8.250 nan 0.000 0.859 60 N N 1.208 120.032 118.700 0.208 0.000 2.235 60 N HA 0.144 4.878 4.740 -0.010 0.000 0.231 60 N C 0.095 175.650 175.510 0.076 0.000 1.177 60 N CA -0.008 53.119 53.050 0.129 0.000 0.874 60 N CB 0.211 38.768 38.487 0.117 0.000 1.097 60 N HN 0.367 nan 8.380 nan 0.000 0.518 61 I N 2.041 122.655 120.570 0.075 0.000 2.328 61 I HA 0.163 4.327 4.170 -0.010 0.000 0.287 61 I C -0.215 175.883 176.117 -0.031 0.000 1.012 61 I CA -0.606 60.645 61.300 -0.081 0.000 1.195 61 I CB 1.281 39.134 38.000 -0.244 0.000 1.350 61 I HN 0.064 nan 8.210 nan 0.000 0.464 62 S N 5.750 121.392 115.700 -0.098 0.000 2.437 62 S HA 0.552 5.016 4.470 -0.010 0.000 0.305 62 S C -0.682 173.835 174.600 -0.138 0.000 1.109 62 S CA -0.635 57.551 58.200 -0.024 0.000 1.099 62 S CB 0.890 64.095 63.200 0.008 0.000 1.004 62 S HN 0.313 nan 8.310 nan 0.000 0.475 63 F N 2.178 122.101 119.950 -0.045 0.000 2.313 63 F HA 0.323 4.841 4.527 -0.014 0.000 0.369 63 F C 0.720 176.516 175.800 -0.006 0.000 1.109 63 F CA -0.277 57.696 58.000 -0.044 0.000 1.132 63 F CB 0.985 39.950 39.000 -0.058 0.000 1.291 63 F HN 0.510 nan 8.300 nan 0.000 0.496 64 T N 3.685 118.297 114.554 0.096 0.000 2.767 64 T HA 0.615 4.959 4.350 -0.010 0.000 0.288 64 T C -0.273 174.470 174.700 0.072 0.000 0.963 64 T CA -0.557 61.624 62.100 0.135 0.000 1.019 64 T CB 1.330 70.321 68.868 0.206 0.000 0.923 64 T HN 0.148 nan 8.240 nan 0.000 0.468 65 V N 3.944 123.916 119.914 0.097 0.000 2.789 65 V HA 0.854 4.968 4.120 -0.010 0.000 0.311 65 V C -1.216 174.945 176.094 0.111 0.000 1.073 65 V CA -0.995 61.299 62.300 -0.010 0.000 0.921 65 V CB 1.779 33.609 31.823 0.011 0.000 1.009 65 V HN 1.066 nan 8.190 nan 0.000 0.426 66 W N 1.868 123.134 121.300 -0.056 0.000 3.571 66 W HA 0.688 5.337 4.660 -0.018 0.000 0.294 66 W C -1.379 175.091 176.519 -0.080 0.000 1.257 66 W CA -0.958 56.347 57.345 -0.067 0.000 1.206 66 W CB 0.260 29.704 29.460 -0.026 0.000 1.325 66 W HN 0.511 nan 8.180 nan 0.000 0.546 67 D N 1.358 121.879 120.400 0.202 0.000 2.361 67 D HA 0.428 5.062 4.640 -0.010 0.000 0.239 67 D C -0.735 175.663 176.300 0.164 0.000 1.200 67 D CA 0.187 54.251 54.000 0.107 0.000 0.915 67 D CB 1.478 42.348 40.800 0.116 0.000 1.170 67 D HN 0.402 nan 8.370 nan 0.000 0.444 68 V N -0.627 119.360 119.914 0.121 0.000 3.147 68 V HA 0.646 4.760 4.120 -0.010 0.000 0.306 68 V C -0.306 175.943 176.094 0.259 0.000 1.209 68 V CA 0.095 62.532 62.300 0.228 0.000 1.023 68 V CB 1.856 33.772 31.823 0.155 0.000 1.059 68 V HN 0.802 nan 8.190 nan 0.000 0.435 69 G N 3.137 112.140 108.800 0.340 0.000 2.545 69 G HA2 0.252 4.206 3.960 -0.010 0.000 0.279 69 G HA3 0.252 4.206 3.960 -0.010 0.000 0.279 69 G C 0.067 175.080 174.900 0.187 0.000 1.131 69 G CA 0.313 45.555 45.100 0.238 0.000 1.100 69 G HN 1.691 nan 8.290 nan 0.000 0.525 70 G N -1.448 107.475 108.800 0.204 0.000 2.766 70 G HA2 0.768 4.722 3.960 -0.010 0.000 0.288 70 G HA3 0.768 4.722 3.960 -0.010 0.000 0.288 70 G C 0.673 175.643 174.900 0.116 0.000 1.408 70 G CA 0.847 46.039 45.100 0.154 0.000 0.852 70 G HN 0.849 nan 8.290 nan 0.000 0.487 71 Q N -1.493 118.366 119.800 0.098 0.000 2.460 71 Q HA -0.389 3.945 4.340 -0.010 0.000 0.222 71 Q C 1.502 177.536 176.000 0.057 0.000 2.195 71 Q CA 3.966 59.814 55.803 0.074 0.000 0.927 71 Q CB -0.940 27.846 28.738 0.080 0.000 0.821 71 Q HN 1.011 nan 8.270 nan 0.000 0.528 72 D N -1.964 118.471 120.400 0.057 0.000 1.903 72 D HA 0.449 5.083 4.640 -0.010 0.000 0.387 72 D C 0.268 176.582 176.300 0.024 0.000 1.124 72 D CA 0.569 54.590 54.000 0.036 0.000 1.078 72 D CB 0.160 nan 40.800 nan 0.000 1.882 72 D HN 0.491 nan 8.370 nan 0.000 0.529 73 K N 0.137 120.553 120.400 0.027 0.000 2.581 73 K HA 0.736 5.050 4.320 -0.010 0.000 0.249 73 K C -1.628 174.983 176.600 0.019 0.000 0.966 73 K CA -0.357 55.926 56.287 -0.006 0.000 0.811 73 K CB 1.356 33.838 32.500 -0.031 0.000 1.223 73 K HN 0.757 nan 8.250 nan 0.000 0.438 74 I N 3.481 124.058 120.570 0.011 0.000 2.378 74 I HA 0.644 4.808 4.170 -0.010 0.000 0.291 74 I C 0.086 176.072 176.117 -0.218 0.000 0.992 74 I CA -0.722 60.671 61.300 0.156 0.000 1.154 74 I CB 1.521 39.775 38.000 0.423 0.000 1.315 74 I HN 0.964 nan 8.210 nan 0.000 0.448 75 R N 6.071 126.382 120.500 -0.315 0.000 3.460 75 R HA 0.704 5.038 4.340 -0.010 0.000 0.219 75 R C -2.443 173.175 176.300 -1.136 0.000 1.633 75 R CA -0.889 54.694 56.100 -0.861 0.000 0.940 75 R CB -1.148 28.908 30.300 -0.406 0.000 1.845 75 R HN 0.147 nan 8.270 nan 0.000 0.528 76 P HA -0.110 nan 4.420 nan 0.000 0.199 76 P C 1.157 178.240 177.300 -0.363 0.000 1.118 76 P CA 0.286 63.148 63.100 -0.398 0.000 0.913 76 P CB -0.072 31.472 31.700 -0.259 0.000 0.738 77 L N -1.940 119.115 121.223 -0.281 0.000 2.510 77 L HA -0.245 4.089 4.340 -0.010 0.000 0.219 77 L C 1.916 178.605 176.870 -0.303 0.000 1.109 77 L CA 1.851 56.541 54.840 -0.250 0.000 0.852 77 L CB -1.839 40.070 42.059 -0.250 0.000 0.911 77 L HN 0.140 nan 8.230 nan 0.000 0.454 78 W N -0.349 120.553 121.300 -0.663 0.000 2.358 78 W HA -0.024 4.630 4.660 -0.010 0.000 0.303 78 W C 2.119 178.140 176.519 -0.829 0.000 1.208 78 W CA 0.552 57.482 57.345 -0.691 0.000 1.274 78 W CB -0.978 28.258 29.460 -0.374 0.000 1.138 78 W HN 0.118 nan 8.180 nan 0.000 0.515 83 Q N 1.969 121.936 119.800 0.278 0.000 0.581 83 Q HA -0.191 4.143 4.340 -0.010 0.000 0.894 83 Q C 0.890 176.968 176.000 0.130 0.000 0.862 83 Q CA 2.297 58.203 55.803 0.172 0.000 0.873 83 Q CB -1.230 nan 28.738 nan 0.000 0.915 83 Q HN 0.459 nan 8.270 nan 0.000 0.164 84 N N 0.405 119.154 118.700 0.082 0.000 3.228 84 N HA 0.193 4.927 4.740 -0.010 0.000 0.289 84 N C -1.316 174.206 175.510 0.020 0.000 1.419 84 N CA 0.144 53.223 53.050 0.048 0.000 1.088 84 N CB 0.316 38.824 38.487 0.035 0.000 1.357 84 N HN 0.440 nan 8.380 nan 0.000 0.504 85 T N 0.736 115.305 114.554 0.025 0.000 2.737 85 T HA 0.071 4.415 4.350 -0.010 0.000 0.296 85 T C 0.974 175.648 174.700 -0.044 0.000 0.922 85 T CA -0.113 61.977 62.100 -0.016 0.000 1.079 85 T CB 1.759 70.629 68.868 0.004 0.000 0.892 85 T HN 0.433 nan 8.240 nan 0.000 0.514 86 Q N 1.998 121.760 119.800 -0.062 0.000 2.319 86 Q HA 0.275 4.609 4.340 -0.010 0.000 0.209 86 Q C 0.746 176.704 176.000 -0.069 0.000 0.884 86 Q CA -0.216 55.550 55.803 -0.062 0.000 0.938 86 Q CB 0.617 29.316 28.738 -0.065 0.000 1.098 86 Q HN 0.820 nan 8.270 nan 0.000 0.517 87 G N 0.736 109.484 108.800 -0.087 0.000 2.707 87 G HA2 0.492 4.446 3.960 -0.010 0.000 0.299 87 G HA3 0.492 4.446 3.960 -0.010 0.000 0.299 87 G C -2.124 172.733 174.900 -0.071 0.000 1.442 87 G CA -0.451 44.607 45.100 -0.070 0.000 1.009 87 G HN 0.081 nan 8.290 nan 0.000 0.515 88 L N 3.717 124.925 121.223 -0.025 0.000 2.316 88 L HA 0.619 4.953 4.340 -0.010 0.000 0.280 88 L C -0.540 176.344 176.870 0.024 0.000 1.006 88 L CA -0.913 53.911 54.840 -0.027 0.000 0.836 88 L CB 0.865 42.906 42.059 -0.030 0.000 1.221 88 L HN 0.429 nan 8.230 nan 0.000 0.418 89 I N 5.173 125.753 120.570 0.017 0.000 2.321 89 I HA 0.262 4.426 4.170 -0.010 0.000 0.291 89 I C -1.088 175.068 176.117 0.066 0.000 0.998 89 I CA -0.454 60.867 61.300 0.037 0.000 1.227 89 I CB 1.272 39.335 38.000 0.105 0.000 1.368 89 I HN 0.526 nan 8.210 nan 0.000 0.466 90 F N 8.052 127.970 119.950 -0.055 0.000 2.403 90 F HA 0.445 4.967 4.527 -0.007 0.000 0.355 90 F C -0.326 175.481 175.800 0.012 0.000 1.119 90 F CA -0.776 57.197 58.000 -0.045 0.000 1.007 90 F CB 1.392 40.349 39.000 -0.071 0.000 1.194 90 F HN 0.170 nan 8.300 nan 0.000 0.443 91 V N 7.153 126.829 119.914 -0.397 0.000 2.439 91 V HA 0.744 4.858 4.120 -0.010 0.000 0.282 91 V C -1.374 174.593 176.094 -0.211 0.000 1.039 91 V CA -0.313 61.905 62.300 -0.135 0.000 0.913 91 V CB 1.342 33.163 31.823 -0.002 0.000 0.983 91 V HN 0.494 nan 8.190 nan 0.000 0.460 92 V N 5.410 125.320 119.914 -0.006 0.000 2.417 92 V HA 0.363 4.477 4.120 -0.010 0.000 0.291 92 V C -0.076 176.032 176.094 0.024 0.000 1.024 92 V CA -0.499 61.821 62.300 0.033 0.000 0.861 92 V CB 1.510 33.399 31.823 0.111 0.000 0.985 92 V HN 1.015 nan 8.190 nan 0.000 0.436 93 D N 3.280 123.687 120.400 0.011 0.000 2.398 93 D HA 0.067 4.701 4.640 -0.010 0.000 0.250 93 D C 1.407 177.719 176.300 0.019 0.000 1.287 93 D CA 0.514 54.520 54.000 0.010 0.000 0.992 93 D CB 0.901 41.703 40.800 0.003 0.000 1.071 93 D HN 0.488 nan 8.370 nan 0.000 0.514 94 S N 3.148 118.862 115.700 0.023 0.000 2.409 94 S HA -0.276 4.188 4.470 -0.010 0.000 0.237 94 S C 1.682 176.293 174.600 0.017 0.000 1.060 94 S CA 1.237 59.451 58.200 0.023 0.000 1.052 94 S CB -0.282 62.933 63.200 0.024 0.000 0.871 94 S HN 0.728 nan 8.310 nan 0.000 0.465 95 N N 0.433 119.142 118.700 0.014 0.000 2.512 95 N HA -0.094 4.639 4.740 -0.010 0.000 0.183 95 N C -0.378 175.140 175.510 0.012 0.000 1.073 95 N CA 0.450 53.507 53.050 0.011 0.000 0.911 95 N CB 0.069 38.561 38.487 0.008 0.000 0.964 95 N HN 0.225 nan 8.380 nan 0.000 0.447 96 D N 0.997 121.406 120.400 0.015 0.000 2.468 96 D HA 0.109 4.743 4.640 -0.010 0.000 0.218 96 D C 0.775 177.086 176.300 0.019 0.000 1.155 96 D CA -0.156 53.854 54.000 0.017 0.000 0.924 96 D CB 0.662 41.474 40.800 0.021 0.000 1.029 96 D HN 0.212 nan 8.370 nan 0.000 0.515 97 R N 1.726 122.236 120.500 0.016 0.000 2.119 97 R HA -0.058 4.276 4.340 -0.010 0.000 0.222 97 R C 1.599 177.909 176.300 0.016 0.000 1.088 97 R CA 0.491 56.600 56.100 0.015 0.000 0.984 97 R CB 0.373 30.679 30.300 0.011 0.000 0.884 97 R HN 0.427 nan 8.270 nan 0.000 0.447 98 E N 1.013 121.223 120.200 0.017 0.000 2.051 98 E HA -0.149 4.195 4.350 -0.010 0.000 0.192 98 E C 1.745 178.359 176.600 0.024 0.000 0.991 98 E CA 1.244 57.655 56.400 0.018 0.000 0.799 98 E CB 0.173 29.884 29.700 0.018 0.000 0.748 98 E HN 0.200 nan 8.360 nan 0.000 0.449 99 R N 0.047 120.564 120.500 0.029 0.000 2.299 99 R HA -0.026 4.308 4.340 -0.010 0.000 0.197 99 R C 2.349 178.677 176.300 0.048 0.000 0.971 99 R CA 0.644 56.767 56.100 0.039 0.000 1.030 99 R CB -0.015 30.311 30.300 0.043 0.000 0.932 99 R HN 0.197 nan 8.270 nan 0.000 0.477 100 V N -0.563 119.374 119.914 0.039 0.000 2.392 100 V HA -0.261 3.853 4.120 -0.010 0.000 0.249 100 V C 1.564 177.679 176.094 0.035 0.000 1.059 100 V CA 1.740 64.066 62.300 0.044 0.000 1.051 100 V CB -0.479 31.359 31.823 0.026 0.000 0.658 100 V HN 0.182 nan 8.190 nan 0.000 0.455 101 N N 1.114 119.828 118.700 0.023 0.000 2.137 101 N HA -0.197 4.537 4.740 -0.010 0.000 0.190 101 N C 1.856 177.381 175.510 0.025 0.000 1.017 101 N CA 2.218 55.277 53.050 0.014 0.000 0.859 101 N CB -0.412 38.081 38.487 0.010 0.000 1.002 101 N HN 0.733 nan 8.380 nan 0.000 0.428 102 E N 0.581 120.809 120.200 0.046 0.000 2.107 102 E HA 0.004 4.347 4.350 -0.010 0.000 0.191 102 E C 1.873 178.530 176.600 0.095 0.000 0.982 102 E CA 0.832 57.272 56.400 0.066 0.000 0.809 102 E CB -0.100 29.648 29.700 0.080 0.000 0.756 102 E HN 0.344 nan 8.360 nan 0.000 0.459 103 A N 1.541 124.432 122.820 0.118 0.000 2.076 103 A HA -0.188 4.126 4.320 -0.010 0.000 0.220 103 A C 2.061 179.673 177.584 0.047 0.000 1.160 103 A CA 1.167 53.330 52.037 0.210 0.000 0.653 103 A CB -0.396 18.750 19.000 0.243 0.000 0.801 103 A HN 0.052 nan 8.150 nan 0.000 0.455 104 R N -0.818 119.673 120.500 -0.015 0.000 2.127 104 R HA 0.014 4.348 4.340 -0.010 0.000 0.217 104 R C 1.916 178.159 176.300 -0.095 0.000 1.074 104 R CA 0.945 56.987 56.100 -0.097 0.000 0.991 104 R CB -0.117 30.143 30.300 -0.067 0.000 0.895 104 R HN 0.603 nan 8.270 nan 0.000 0.450 105 E N -0.038 120.146 120.200 -0.027 0.000 2.216 105 E HA -0.119 4.225 4.350 -0.010 0.000 0.192 105 E C 1.272 177.883 176.600 0.018 0.000 0.988 105 E CA 0.680 57.079 56.400 -0.002 0.000 0.834 105 E CB 0.407 30.127 29.700 0.033 0.000 0.772 105 E HN 0.270 nan 8.360 nan 0.000 0.479 106 E N 0.558 120.780 120.200 0.037 0.000 2.140 106 E HA -0.044 4.300 4.350 -0.010 0.000 0.191 106 E C 2.164 178.705 176.600 -0.097 0.000 0.973 106 E CA 0.104 56.570 56.400 0.110 0.000 0.829 106 E CB -0.099 29.771 29.700 0.283 0.000 0.781 106 E HN 0.267 nan 8.360 nan 0.000 0.466 107 L N 0.407 121.357 121.223 -0.456 0.000 2.005 107 L HA -0.143 4.191 4.340 -0.010 0.000 0.207 107 L C 2.284 178.962 176.870 -0.321 0.000 1.072 107 L CA 0.950 55.345 54.840 -0.741 0.000 0.744 107 L CB -0.116 41.401 42.059 -0.903 0.000 0.895 107 L HN 0.132 nan 8.230 nan 0.000 0.433 108 M N -0.801 118.667 119.600 -0.220 0.000 2.159 108 M HA -0.245 4.229 4.480 -0.010 0.000 0.263 108 M C 2.281 178.548 176.300 -0.055 0.000 1.063 108 M CA 1.573 56.798 55.300 -0.125 0.000 1.110 108 M CB -1.442 31.099 32.600 -0.099 0.000 1.374 108 M HN 0.224 nan 8.290 nan 0.000 0.411 109 R N -0.123 120.369 120.500 -0.014 0.000 2.115 109 R HA -0.066 4.268 4.340 -0.010 0.000 0.230 109 R C 2.150 178.503 176.300 0.088 0.000 1.111 109 R CA 1.258 57.386 56.100 0.046 0.000 0.976 109 R CB -0.107 30.244 30.300 0.085 0.000 0.870 109 R HN 0.287 nan 8.270 nan 0.000 0.445 110 M N -0.529 119.126 119.600 0.092 0.000 2.388 110 M HA 0.032 4.506 4.480 -0.010 0.000 0.265 110 M C 1.584 177.890 176.300 0.010 0.000 1.088 110 M CA 0.968 56.339 55.300 0.117 0.000 1.134 110 M CB 0.318 32.992 32.600 0.123 0.000 1.384 110 M HN 0.237 nan 8.290 nan 0.000 0.447 111 L N -0.476 120.730 121.223 -0.028 0.000 2.492 111 L HA 0.106 4.440 4.340 -0.010 0.000 0.223 111 L C 2.151 179.012 176.870 -0.016 0.000 1.132 111 L CA 0.608 55.421 54.840 -0.045 0.000 0.850 111 L CB -0.148 41.867 42.059 -0.075 0.000 0.966 111 L HN 0.301 nan 8.230 nan 0.000 0.454 112 A N -1.073 121.751 122.820 0.006 0.000 1.975 112 A HA -0.007 4.307 4.320 -0.010 0.000 0.215 112 A C 0.964 178.572 177.584 0.039 0.000 1.170 112 A CA 0.162 52.211 52.037 0.019 0.000 0.656 112 A CB -0.187 18.826 19.000 0.022 0.000 0.821 112 A HN 0.320 nan 8.150 nan 0.000 0.449 113 E N 0.810 121.050 120.200 0.065 0.000 2.492 113 E HA -0.083 4.261 4.350 -0.010 0.000 0.266 113 E C -0.068 176.581 176.600 0.082 0.000 1.047 113 E CA 0.130 56.597 56.400 0.112 0.000 0.968 113 E CB 0.377 30.188 29.700 0.185 0.000 0.960 113 E HN 0.327 nan 8.360 nan 0.000 0.452 114 D N 2.147 122.613 120.400 0.110 0.000 2.091 114 D HA -0.118 4.516 4.640 -0.010 0.000 0.199 114 D C 1.528 177.879 176.300 0.085 0.000 0.980 114 D CA 1.139 55.189 54.000 0.084 0.000 0.831 114 D CB 0.256 41.107 40.800 0.085 0.000 0.987 114 D HN 0.442 nan 8.370 nan 0.000 0.460 115 E N 0.169 120.459 120.200 0.152 0.000 2.035 115 E HA -0.190 4.154 4.350 -0.010 0.000 0.204 115 E C 0.902 177.521 176.600 0.032 0.000 1.025 115 E CA 0.791 57.291 56.400 0.166 0.000 0.835 115 E CB -0.130 29.828 29.700 0.430 0.000 0.764 115 E HN 0.133 nan 8.360 nan 0.000 0.457 116 L N 1.543 122.701 121.223 -0.108 0.000 2.821 116 L HA 0.112 4.446 4.340 -0.010 0.000 0.239 116 L C 1.522 178.348 176.870 -0.073 0.000 1.391 116 L CA 0.650 55.391 54.840 -0.166 0.000 1.231 116 L CB -0.498 41.356 42.059 -0.341 0.000 1.598 116 L HN 0.036 nan 8.230 nan 0.000 0.428 117 R N 0.233 120.720 120.500 -0.023 0.000 2.062 117 R HA -0.002 4.332 4.340 -0.010 0.000 0.226 117 R C -0.076 176.223 176.300 -0.002 0.000 1.125 117 R CA 0.959 57.056 56.100 -0.004 0.000 0.966 117 R CB 0.433 30.741 30.300 0.013 0.000 0.861 117 R HN 0.351 nan 8.270 nan 0.000 0.433 118 D N 0.356 120.753 120.400 -0.005 0.000 2.930 118 D HA 0.249 4.883 4.640 -0.010 0.000 0.304 118 D C -1.376 174.917 176.300 -0.012 0.000 1.298 118 D CA 0.015 54.013 54.000 -0.004 0.000 0.949 118 D CB 1.358 42.155 40.800 -0.004 0.000 1.013 118 D HN 0.235 nan 8.370 nan 0.000 0.510 119 A N 0.778 123.593 122.820 -0.009 0.000 2.363 119 A HA 0.462 4.776 4.320 -0.010 0.000 0.296 119 A C 0.189 177.786 177.584 0.023 0.000 1.237 119 A CA -0.652 51.376 52.037 -0.015 0.000 0.773 119 A CB 0.871 19.844 19.000 -0.045 0.000 1.153 119 A HN 0.105 nan 8.150 nan 0.000 0.473 120 V N 3.021 122.955 119.914 0.032 0.000 2.644 120 V HA -0.045 4.069 4.120 -0.010 0.000 0.305 120 V C 0.549 176.752 176.094 0.181 0.000 1.053 120 V CA 0.551 62.914 62.300 0.106 0.000 1.186 120 V CB 0.443 32.272 31.823 0.009 0.000 0.895 120 V HN 0.739 nan 8.190 nan 0.000 0.490 121 L N 6.106 127.508 121.223 0.297 0.000 2.262 121 L HA 0.528 4.862 4.340 -0.010 0.000 0.288 121 L C -0.634 176.385 176.870 0.248 0.000 1.035 121 L CA -0.569 54.412 54.840 0.235 0.000 0.820 121 L CB 1.251 43.432 42.059 0.202 0.000 1.204 121 L HN 0.611 nan 8.230 nan 0.000 0.424 122 L N 6.136 127.439 121.223 0.133 0.000 2.341 122 L HA 0.632 4.966 4.340 -0.010 0.000 0.278 122 L C -1.005 175.783 176.870 -0.137 0.000 1.005 122 L CA -0.255 54.559 54.840 -0.042 0.000 0.818 122 L CB 1.921 43.946 42.059 -0.057 0.000 1.259 122 L HN 0.239 nan 8.230 nan 0.000 0.418 123 V N 4.892 124.711 119.914 -0.158 0.000 2.628 123 V HA 0.501 4.614 4.120 -0.010 0.000 0.306 123 V C -0.852 175.160 176.094 -0.137 0.000 1.045 123 V CA -0.393 61.868 62.300 -0.065 0.000 0.905 123 V CB 1.685 33.505 31.823 -0.006 0.000 0.997 123 V HN 0.550 nan 8.190 nan 0.000 0.436 124 F N 2.516 122.503 119.950 0.063 0.000 2.382 124 F HA 0.647 5.167 4.527 -0.011 0.000 0.361 124 F C 0.627 176.440 175.800 0.023 0.000 1.109 124 F CA -0.877 57.148 58.000 0.042 0.000 1.031 124 F CB 1.456 40.470 39.000 0.024 0.000 1.234 124 F HN 0.544 nan 8.300 nan 0.000 0.445 125 A N 3.468 126.415 122.820 0.211 0.000 2.457 125 A HA 0.206 4.520 4.320 -0.010 0.000 0.298 125 A C 1.081 178.731 177.584 0.111 0.000 1.288 125 A CA -0.133 51.975 52.037 0.118 0.000 0.956 125 A CB -0.185 18.859 19.000 0.073 0.000 1.135 125 A HN 0.771 nan 8.150 nan 0.000 0.535 126 N N 2.238 120.985 118.700 0.078 0.000 2.178 126 N HA -0.051 4.683 4.740 -0.010 0.000 0.189 126 N C 0.448 175.966 175.510 0.013 0.000 1.048 126 N CA 1.262 54.332 53.050 0.033 0.000 0.855 126 N CB -0.083 38.405 38.487 0.002 0.000 1.028 126 N HN 0.597 nan 8.380 nan 0.000 0.441 127 K N 1.135 121.540 120.400 0.010 0.000 2.715 127 K HA 0.072 4.386 4.320 -0.010 0.000 0.248 127 K C -0.002 176.605 176.600 0.012 0.000 1.276 127 K CA -0.022 56.268 56.287 0.005 0.000 1.209 127 K CB 0.251 32.751 32.500 0.001 0.000 1.509 127 K HN 0.186 nan 8.250 nan 0.000 0.261 128 Q N 0.946 120.756 119.800 0.018 0.000 2.329 128 Q HA -0.063 4.271 4.340 -0.010 0.000 0.208 128 Q C 0.058 176.068 176.000 0.017 0.000 0.934 128 Q CA 0.682 56.498 55.803 0.021 0.000 0.951 128 Q CB 0.092 28.849 28.738 0.031 0.000 1.017 128 Q HN 0.565 nan 8.270 nan 0.000 0.490 129 D N -2.546 117.862 120.400 0.012 0.000 2.398 129 D HA 0.050 4.683 4.640 -0.010 0.000 0.210 129 D C -0.191 176.114 176.300 0.008 0.000 1.094 129 D CA -0.050 53.956 54.000 0.010 0.000 0.839 129 D CB 0.266 41.071 40.800 0.008 0.000 0.963 129 D HN 0.106 nan 8.370 nan 0.000 0.506 130 L N 0.756 121.984 121.223 0.008 0.000 2.305 130 L HA 0.332 4.666 4.340 -0.010 0.000 0.281 130 L C -1.322 175.552 176.870 0.007 0.000 1.085 130 L CA -1.886 52.958 54.840 0.007 0.000 0.813 130 L CB 1.134 43.196 42.059 0.006 0.000 1.157 130 L HN -0.244 nan 8.230 nan 0.000 0.436 131 P HA -0.161 nan 4.420 nan 0.000 0.217 131 P C 0.131 177.436 177.300 0.007 0.000 1.151 131 P CA 1.303 64.407 63.100 0.007 0.000 0.849 131 P CB 0.126 31.829 31.700 0.006 0.000 0.787 132 N N 0.227 118.931 118.700 0.007 0.000 3.124 132 N HA 0.294 5.028 4.740 -0.010 0.000 0.284 132 N C -0.309 175.206 175.510 0.009 0.000 1.209 132 N CA -0.069 52.986 53.050 0.008 0.000 1.149 132 N CB 0.345 38.836 38.487 0.007 0.000 1.434 132 N HN 0.078 nan 8.380 nan 0.000 0.529 133 A N 1.522 124.348 122.820 0.010 0.000 2.295 133 A HA 0.581 4.895 4.320 -0.010 0.000 0.318 133 A C 0.042 177.634 177.584 0.012 0.000 1.134 133 A CA -0.505 51.539 52.037 0.012 0.000 0.827 133 A CB 1.082 20.091 19.000 0.014 0.000 1.136 133 A HN 0.488 nan 8.150 nan 0.000 0.493 134 M N 3.018 122.627 119.600 0.014 0.000 2.066 134 M HA 0.207 4.681 4.480 -0.010 0.000 0.340 134 M C -0.152 176.156 176.300 0.014 0.000 1.053 134 M CA -0.744 54.564 55.300 0.013 0.000 0.983 134 M CB 0.767 33.374 32.600 0.013 0.000 1.520 134 M HN 0.925 nan 8.290 nan 0.000 0.428 135 N N 3.213 121.920 118.700 0.013 0.000 2.326 135 N HA 0.151 4.885 4.740 -0.010 0.000 0.239 135 N C 0.785 176.300 175.510 0.009 0.000 1.301 135 N CA 0.226 53.284 53.050 0.013 0.000 0.909 135 N CB 0.251 38.746 38.487 0.012 0.000 1.156 135 N HN 0.670 nan 8.380 nan 0.000 0.462 136 A N 0.444 123.268 122.820 0.007 0.000 1.917 136 A HA -0.125 4.189 4.320 -0.010 0.000 0.219 136 A C 2.235 179.815 177.584 -0.006 0.000 1.182 136 A CA 2.705 54.738 52.037 -0.006 0.000 0.633 136 A CB -1.494 17.494 19.000 -0.021 0.000 0.819 136 A HN 0.926 nan 8.150 nan 0.000 0.448 137 A N -0.801 122.026 122.820 0.012 0.000 1.933 137 A HA -0.182 4.132 4.320 -0.010 0.000 0.218 137 A C 1.984 179.584 177.584 0.027 0.000 1.175 137 A CA 1.737 53.795 52.037 0.036 0.000 0.628 137 A CB -0.454 18.568 19.000 0.036 0.000 0.814 137 A HN 0.659 nan 8.150 nan 0.000 0.444 138 E N -0.529 119.679 120.200 0.012 0.000 2.107 138 E HA -0.080 4.264 4.350 -0.010 0.000 0.191 138 E C 1.821 178.416 176.600 -0.008 0.000 0.982 138 E CA 0.766 57.169 56.400 0.006 0.000 0.809 138 E CB -0.098 29.606 29.700 0.006 0.000 0.756 138 E HN 0.561 nan 8.360 nan 0.000 0.459 139 I N 1.039 121.600 120.570 -0.015 0.000 2.394 139 I HA -0.166 3.998 4.170 -0.010 0.000 0.251 139 I C 2.000 178.067 176.117 -0.083 0.000 1.136 139 I CA 1.240 62.520 61.300 -0.033 0.000 1.425 139 I CB -1.134 36.854 38.000 -0.021 0.000 1.079 139 I HN 0.065 nan 8.210 nan 0.000 0.425 140 T N -0.120 114.378 114.554 -0.094 0.000 3.072 140 T HA -0.094 4.249 4.350 -0.010 0.000 0.266 140 T C 1.431 176.060 174.700 -0.119 0.000 1.127 140 T CA 0.963 62.953 62.100 -0.183 0.000 1.107 140 T CB 0.026 68.829 68.868 -0.109 0.000 0.910 140 T HN 0.238 nan 8.240 nan 0.000 0.513 141 D N 0.579 120.959 120.400 -0.033 0.000 2.490 141 D HA 0.118 4.752 4.640 -0.010 0.000 0.244 141 D C 1.987 178.267 176.300 -0.034 0.000 0.979 141 D CA 0.477 54.479 54.000 0.004 0.000 0.924 141 D CB 0.149 40.963 40.800 0.022 0.000 1.075 141 D HN -0.074 nan 8.370 nan 0.000 0.488 142 K N 0.289 120.666 120.400 -0.039 0.000 2.555 142 K HA 0.088 4.402 4.320 -0.010 0.000 0.193 142 K C 1.083 177.643 176.600 -0.067 0.000 1.032 142 K CA 0.350 56.613 56.287 -0.039 0.000 1.004 142 K CB 0.377 32.863 32.500 -0.023 0.000 0.804 142 K HN 0.301 nan 8.250 nan 0.000 0.496 143 L N -1.589 119.566 121.223 -0.113 0.000 2.993 143 L HA 0.177 4.511 4.340 -0.010 0.000 0.264 143 L C 0.761 177.506 176.870 -0.208 0.000 1.154 143 L CA 0.150 54.889 54.840 -0.169 0.000 0.972 143 L CB 0.537 42.465 42.059 -0.218 0.000 1.373 143 L HN 0.141 nan 8.230 nan 0.000 0.564 144 G N 1.650 110.345 108.800 -0.175 0.000 2.295 144 G HA2 -0.277 3.677 3.960 -0.010 0.000 0.287 144 G HA3 -0.277 3.677 3.960 -0.010 0.000 0.287 144 G C 0.616 175.365 174.900 -0.251 0.000 1.055 144 G CA 0.377 45.389 45.100 -0.147 0.000 0.922 144 G HN 0.335 nan 8.290 nan 0.000 0.503 145 L N -1.461 119.473 121.223 -0.483 0.000 2.552 145 L HA 0.140 4.474 4.340 -0.010 0.000 0.227 145 L C 2.074 178.643 176.870 -0.503 0.000 1.146 145 L CA 0.800 55.093 54.840 -0.911 0.000 0.858 145 L CB -0.115 40.884 42.059 -1.766 0.000 0.969 145 L HN 0.432 nan 8.230 nan 0.000 0.451 146 H N -1.208 117.838 119.070 -0.040 0.000 2.539 146 H HA 0.008 4.559 4.556 -0.010 0.000 0.269 146 H C 2.260 177.670 175.328 0.137 0.000 0.980 146 H CA 0.667 56.841 56.048 0.209 0.000 1.152 146 H CB 0.523 30.371 29.762 0.144 0.000 1.407 146 H HN 0.345 nan 8.280 nan 0.000 0.564 147 S N 0.029 115.823 115.700 0.157 0.000 2.460 147 S HA -0.025 4.439 4.470 -0.010 0.000 0.226 147 S C 0.922 175.583 174.600 0.101 0.000 1.057 147 S CA -0.407 57.852 58.200 0.099 0.000 0.948 147 S CB -0.278 62.943 63.200 0.036 0.000 0.822 147 S HN 0.117 nan 8.310 nan 0.000 0.512 148 L N 3.603 124.875 121.223 0.080 0.000 2.878 148 L HA 0.130 4.464 4.340 -0.010 0.000 0.285 148 L C 0.920 177.887 176.870 0.162 0.000 1.090 148 L CA 0.754 55.652 54.840 0.096 0.000 1.030 148 L CB -1.222 40.888 42.059 0.085 0.000 1.431 148 L HN 0.453 nan 8.230 nan 0.000 0.456 149 R N 2.586 123.148 120.500 0.104 0.000 4.017 149 R HA 0.586 4.920 4.340 -0.010 0.000 0.272 149 R C 0.521 176.867 176.300 0.076 0.000 1.516 149 R CA 0.856 57.011 56.100 0.092 0.000 1.519 149 R CB -0.959 29.379 30.300 0.064 0.000 1.422 149 R HN 1.099 nan 8.270 nan 0.000 0.719 150 H N -0.271 118.857 119.070 0.096 0.000 5.007 150 H HA 0.366 4.916 4.556 -0.010 0.000 0.097 150 H C 0.588 175.975 175.328 0.098 0.000 1.290 150 H CA 0.010 56.103 56.048 0.076 0.000 0.819 150 H CB -0.072 29.725 29.762 0.058 0.000 1.359 150 H HN 0.397 nan 8.280 nan 0.000 0.119 151 R N 1.812 122.390 120.500 0.131 0.000 2.802 151 R HA 0.043 4.377 4.340 -0.010 0.000 0.264 151 R C -0.857 175.562 176.300 0.198 0.000 0.996 151 R CA 0.121 56.323 56.100 0.169 0.000 1.123 151 R CB -0.113 30.320 30.300 0.223 0.000 0.996 151 R HN 0.662 nan 8.270 nan 0.000 0.444 152 N N 1.975 120.775 118.700 0.167 0.000 2.424 152 N HA 0.239 4.973 4.740 -0.010 0.000 0.271 152 N C -0.721 174.990 175.510 0.336 0.000 0.985 152 N CA -0.400 52.717 53.050 0.111 0.000 0.921 152 N CB 1.018 39.564 38.487 0.099 0.000 1.149 152 N HN 0.547 nan 8.380 nan 0.000 0.492 153 W N 3.266 124.708 121.300 0.236 0.000 3.207 153 W HA 0.618 5.272 4.660 -0.010 0.000 0.326 153 W C -1.481 174.945 176.519 -0.154 0.000 1.190 153 W CA -0.850 56.562 57.345 0.112 0.000 1.011 153 W CB 0.740 30.184 29.460 -0.027 0.000 1.511 153 W HN 0.386 nan 8.180 nan 0.000 0.606 154 Y N 0.512 120.784 120.300 -0.047 0.000 2.638 154 Y HA 0.524 5.067 4.550 -0.011 0.000 0.334 154 Y C -1.776 173.972 175.900 -0.254 0.000 1.182 154 Y CA -1.333 56.468 58.100 -0.499 0.000 1.102 154 Y CB 1.755 39.119 38.460 -1.827 0.000 1.343 154 Y HN 0.486 nan 8.280 nan 0.000 0.463 155 I N 5.092 125.483 120.570 -0.299 0.000 2.531 155 I HA 0.340 4.504 4.170 -0.010 0.000 0.283 155 I C -1.792 174.238 176.117 -0.145 0.000 1.083 155 I CA -0.467 60.749 61.300 -0.139 0.000 1.071 155 I CB 1.149 39.086 38.000 -0.104 0.000 1.210 155 I HN 0.697 nan 8.210 nan 0.000 0.450 156 Q N 6.228 126.080 119.800 0.085 0.000 2.271 156 Q HA 0.695 5.029 4.340 -0.010 0.000 0.258 156 Q C -0.800 175.328 176.000 0.213 0.000 0.936 156 Q CA -0.350 55.574 55.803 0.203 0.000 0.909 156 Q CB 1.906 30.861 28.738 0.363 0.000 1.253 156 Q HN 0.711 nan 8.270 nan 0.000 0.440 157 A N 3.331 126.238 122.820 0.144 0.000 2.371 157 A HA 0.689 5.003 4.320 -0.010 0.000 0.257 157 A C -0.002 177.673 177.584 0.151 0.000 1.089 157 A CA 0.375 52.487 52.037 0.125 0.000 0.794 157 A CB 0.250 19.293 19.000 0.072 0.000 1.029 157 A HN 0.944 nan 8.150 nan 0.000 0.488 158 T N -2.782 111.841 114.554 0.116 0.000 2.618 158 T HA 0.540 4.883 4.350 -0.010 0.000 0.286 158 T C -0.520 174.192 174.700 0.021 0.000 1.027 158 T CA -0.024 62.114 62.100 0.063 0.000 1.063 158 T CB 1.270 70.127 68.868 -0.018 0.000 1.440 158 T HN 1.690 nan 8.240 nan 0.000 0.505 159 C N 1.263 120.555 119.300 -0.013 0.000 2.890 159 C HA 0.717 5.171 4.460 -0.010 0.000 0.264 159 C C 1.897 176.866 174.990 -0.035 0.000 0.934 159 C CA 0.103 59.112 59.018 -0.014 0.000 1.016 159 C CB -1.515 26.229 27.740 0.007 0.000 1.704 159 C HN 1.226 nan 8.230 nan 0.000 0.671 160 A N 2.099 124.870 122.820 -0.083 0.000 1.883 160 A HA -0.325 3.988 4.320 -0.010 0.000 0.232 160 A C 2.293 179.854 177.584 -0.037 0.000 1.671 160 A CA 3.315 55.291 52.037 -0.102 0.000 0.748 160 A CB -1.689 17.243 19.000 -0.114 0.000 0.850 160 A HN 0.988 nan 8.150 nan 0.000 0.488 161 T N -0.351 114.190 114.554 -0.020 0.000 2.616 161 T HA -0.285 4.059 4.350 -0.010 0.000 0.261 161 T C 2.023 176.736 174.700 0.022 0.000 1.105 161 T CA 3.216 65.318 62.100 0.004 0.000 1.159 161 T CB -0.503 68.364 68.868 -0.003 0.000 0.856 161 T HN 0.968 nan 8.240 nan 0.000 0.449 162 S N -0.737 114.975 115.700 0.019 0.000 2.511 162 S HA 0.437 4.901 4.470 -0.010 0.000 0.214 162 S C 1.587 176.215 174.600 0.046 0.000 0.997 162 S CA 0.636 58.855 58.200 0.032 0.000 0.908 162 S CB 0.635 63.849 63.200 0.024 0.000 0.803 162 S HN 0.956 nan 8.310 nan 0.000 0.504 163 G N 2.349 111.169 108.800 0.033 0.000 2.149 163 G HA2 -0.167 3.787 3.960 -0.010 0.000 0.235 163 G HA3 -0.167 3.787 3.960 -0.010 0.000 0.235 163 G C -0.816 174.134 174.900 0.083 0.000 1.018 163 G CA -0.122 45.011 45.100 0.054 0.000 0.728 163 G HN 0.542 nan 8.290 nan 0.000 0.508 164 D N 0.106 120.539 120.400 0.055 0.000 2.348 164 D HA 0.473 5.107 4.640 -0.010 0.000 0.253 164 D C 1.380 177.739 176.300 0.098 0.000 1.161 164 D CA 1.150 55.196 54.000 0.076 0.000 0.876 164 D CB 0.953 41.787 40.800 0.055 0.000 1.160 164 D HN 1.216 nan 8.370 nan 0.000 0.459 165 G N 1.586 110.479 108.800 0.155 0.000 2.258 165 G HA2 -0.313 3.641 3.960 -0.010 0.000 0.233 165 G HA3 -0.313 3.641 3.960 -0.010 0.000 0.233 165 G C 1.157 176.232 174.900 0.291 0.000 1.006 165 G CA 0.161 45.389 45.100 0.214 0.000 0.620 165 G HN 0.484 nan 8.290 nan 0.000 0.511 166 L N -0.694 120.658 121.223 0.216 0.000 2.012 166 L HA -0.039 4.295 4.340 -0.010 0.000 0.210 166 L C 2.401 179.536 176.870 0.441 0.000 1.073 166 L CA 2.161 57.136 54.840 0.226 0.000 0.748 166 L CB -0.503 41.565 42.059 0.016 0.000 0.891 166 L HN 0.395 nan 8.230 nan 0.000 0.431 167 Y N 0.842 121.373 120.300 0.386 0.000 2.293 167 Y HA -0.195 4.349 4.550 -0.011 0.000 0.291 167 Y C 2.372 178.381 175.900 0.182 0.000 1.137 167 Y CA 1.479 59.758 58.100 0.298 0.000 1.202 167 Y CB -0.017 38.508 38.460 0.108 0.000 0.990 167 Y HN 0.242 nan 8.280 nan 0.000 0.537 168 E N -1.121 119.295 120.200 0.360 0.000 2.158 168 E HA -0.044 4.300 4.350 -0.010 0.000 0.191 168 E C 2.278 178.982 176.600 0.174 0.000 0.982 168 E CA 0.817 57.372 56.400 0.258 0.000 0.823 168 E CB -0.277 29.584 29.700 0.267 0.000 0.766 168 E HN 0.559 nan 8.360 nan 0.000 0.468 169 G N 0.898 109.850 108.800 0.253 0.000 2.539 169 G HA2 -0.069 3.884 3.960 -0.010 0.000 0.215 169 G HA3 -0.069 3.884 3.960 -0.010 0.000 0.215 169 G C 1.504 176.477 174.900 0.121 0.000 1.141 169 G CA -0.083 45.124 45.100 0.178 0.000 0.806 169 G HN 0.055 nan 8.290 nan 0.000 0.533 170 L N 0.415 121.737 121.223 0.165 0.000 2.418 170 L HA 0.091 4.425 4.340 -0.010 0.000 0.218 170 L C 2.228 178.997 176.870 -0.169 0.000 1.125 170 L CA 0.462 55.342 54.840 0.066 0.000 0.835 170 L CB 0.080 42.224 42.059 0.141 0.000 0.953 170 L HN 0.129 nan 8.230 nan 0.000 0.454 171 D N -0.394 119.869 120.400 -0.228 0.000 2.219 171 D HA -0.239 4.395 4.640 -0.010 0.000 0.205 171 D C 1.896 178.087 176.300 -0.182 0.000 0.970 171 D CA 0.891 54.709 54.000 -0.302 0.000 0.851 171 D CB 0.085 40.723 40.800 -0.270 0.000 0.943 171 D HN 0.354 nan 8.370 nan 0.000 0.488 172 W N 0.708 121.810 121.300 -0.332 0.000 2.444 172 W HA 0.040 4.693 4.660 -0.012 0.000 0.308 172 W C 2.225 178.574 176.519 -0.284 0.000 1.183 172 W CA 0.837 57.948 57.345 -0.391 0.000 1.340 172 W CB -0.573 28.431 29.460 -0.760 0.000 1.138 172 W HN -0.089 nan 8.180 nan 0.000 0.510 173 L N 0.365 121.597 121.223 0.015 0.000 2.013 173 L HA -0.321 4.013 4.340 -0.010 0.000 0.212 173 L C 2.535 179.258 176.870 -0.244 0.000 1.073 173 L CA 2.147 56.920 54.840 -0.110 0.000 0.753 173 L CB -0.980 41.153 42.059 0.123 0.000 0.890 173 L HN -0.020 nan 8.230 nan 0.000 0.432 174 S N 0.060 115.637 115.700 -0.204 0.000 2.369 174 S HA -0.282 4.181 4.470 -0.010 0.000 0.225 174 S C 1.562 176.004 174.600 -0.264 0.000 1.043 174 S CA 2.254 60.313 58.200 -0.236 0.000 1.074 174 S CB -0.629 62.331 63.200 -0.398 0.000 0.962 174 S HN 0.494 nan 8.310 nan 0.000 0.433 175 N N 0.558 119.062 118.700 -0.327 0.000 2.069 175 N HA -0.112 4.621 4.740 -0.010 0.000 0.191 175 N C 2.050 177.342 175.510 -0.365 0.000 1.031 175 N CA 1.160 54.019 53.050 -0.319 0.000 0.852 175 N CB -0.118 38.177 38.487 -0.321 0.000 1.018 175 N HN 0.261 nan 8.380 nan 0.000 0.423 176 Q N 0.619 120.089 119.800 -0.550 0.000 2.045 176 Q HA -0.136 4.197 4.340 -0.010 0.000 0.206 176 Q C 2.200 178.014 176.000 -0.309 0.000 0.991 176 Q CA 1.250 56.735 55.803 -0.530 0.000 0.851 176 Q CB -0.657 27.584 28.738 -0.829 0.000 0.911 176 Q HN 0.495 nan 8.270 nan 0.000 0.418 177 L N 0.245 121.318 121.223 -0.251 0.000 2.201 177 L HA -0.082 4.252 4.340 -0.010 0.000 0.212 177 L C 1.682 178.472 176.870 -0.133 0.000 1.105 177 L CA 0.132 54.879 54.840 -0.155 0.000 0.775 177 L CB -0.418 41.574 42.059 -0.110 0.000 0.913 177 L HN 0.118 nan 8.230 nan 0.000 0.440 178 R N 0.000 120.408 120.500 -0.154 0.000 2.786 178 R HA 0.000 4.334 4.340 -0.010 0.000 0.208 178 R CA 0.000 56.024 56.100 -0.127 0.000 0.921 178 R CB 0.000 30.212 30.300 -0.147 0.000 0.687 178 R HN 0.000 nan 8.270 nan 0.000 0.535