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 2bkk_1_A DATA FIRST_RESID 2 DATA SEQUENCE AKMRISPELK KLIEKYRSVK DTEGMSPAKV YKLVGENENL YLKMTDSRYK DATA SEQUENCE GTTYDVEREK DMMLWLEGKL PVPKVLHFER HDGWSNLLMS EADGVLCSEE DATA SEQUENCE YEDEQSPEKI IELYAECIRL FHSIDISDCP YTNSLDSRLA ELDYLLNNXX DATA SEQUENCE XXXXXXXXXX XXXXKDPREL YDFLKTEKPE EELVFSHGDL GDSNIFVKDG DATA SEQUENCE KVSGFIDLGR SGRADKWYDI AFCVRSIRED IGEEQYVELF FDLLGIKPDW DATA SEQUENCE EKIKYYILLD ELF 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.588 177.584 0.007 0.000 1.274 2 A CA 0.000 52.038 52.037 0.001 0.000 0.836 2 A CB 0.000 19.004 19.000 0.007 0.000 0.831 3 K N 1.956 122.366 120.400 0.017 0.000 2.234 3 K HA 0.596 4.919 4.320 0.005 0.000 0.282 3 K C -0.601 176.005 176.600 0.010 0.000 1.039 3 K CA -0.257 56.053 56.287 0.039 0.000 0.928 3 K CB 0.318 32.852 32.500 0.056 0.000 1.039 3 K HN 0.522 nan 8.250 nan 0.000 0.470 4 M N 3.906 123.506 119.600 0.001 0.000 2.528 4 M HA 0.347 4.830 4.480 0.005 0.000 0.318 4 M C 1.037 177.255 176.300 -0.136 0.000 1.195 4 M CA -0.589 54.647 55.300 -0.106 0.000 1.000 4 M CB 1.659 34.154 32.600 -0.176 0.000 1.615 4 M HN 0.534 nan 8.290 nan 0.000 0.469 5 R N 0.239 120.563 120.500 -0.292 0.000 2.310 5 R HA 0.362 4.705 4.340 0.005 0.000 0.202 5 R C -0.212 175.825 176.300 -0.439 0.000 0.933 5 R CA 0.257 56.085 56.100 -0.454 0.000 1.054 5 R CB 0.086 29.803 30.300 -0.971 0.000 0.985 5 R HN 0.477 nan 8.270 nan 0.000 0.489 6 I N 1.941 122.211 120.570 -0.500 0.000 2.608 6 I HA 0.159 4.332 4.170 0.005 0.000 0.295 6 I C 0.187 175.841 176.117 -0.771 0.000 1.049 6 I CA -0.844 60.149 61.300 -0.511 0.000 1.063 6 I CB 2.322 40.104 38.000 -0.363 0.000 1.248 6 I HN 0.210 nan 8.210 nan 0.000 0.424 7 S N 5.897 121.200 115.700 -0.661 0.000 2.585 7 S HA 0.280 4.753 4.470 0.005 0.000 0.273 7 S C -1.956 172.494 174.600 -0.250 0.000 1.339 7 S CA -0.778 57.142 58.200 -0.466 0.000 1.028 7 S CB 0.968 64.134 63.200 -0.056 0.000 0.906 7 S HN 0.425 nan 8.310 nan 0.000 0.528 8 P HA -0.050 nan 4.420 nan 0.000 0.219 8 P C 0.938 178.192 177.300 -0.076 0.000 1.146 8 P CA 1.102 64.148 63.100 -0.090 0.000 0.808 8 P CB 0.041 31.721 31.700 -0.034 0.000 0.779 9 E N -0.761 119.406 120.200 -0.054 0.000 2.046 9 E HA -0.123 4.231 4.350 0.005 0.000 0.190 9 E C 1.826 178.370 176.600 -0.092 0.000 0.982 9 E CA 0.699 57.077 56.400 -0.036 0.000 0.800 9 E CB -1.164 28.548 29.700 0.020 0.000 0.756 9 E HN 0.083 nan 8.360 nan 0.000 0.449 10 L N 1.363 122.489 121.223 -0.162 0.000 2.083 10 L HA -0.145 4.198 4.340 0.005 0.000 0.209 10 L C 2.056 178.804 176.870 -0.204 0.000 1.083 10 L CA 1.866 56.540 54.840 -0.277 0.000 0.752 10 L CB -0.394 41.452 42.059 -0.356 0.000 0.899 10 L HN -0.003 nan 8.230 nan 0.000 0.433 11 K N -0.471 119.823 120.400 -0.177 0.000 2.032 11 K HA -0.234 4.089 4.320 0.005 0.000 0.209 11 K C 2.198 178.740 176.600 -0.097 0.000 1.048 11 K CA 1.603 57.802 56.287 -0.147 0.000 0.927 11 K CB -0.140 32.273 32.500 -0.146 0.000 0.712 11 K HN 0.265 nan 8.250 nan 0.000 0.441 12 K N 0.595 120.947 120.400 -0.079 0.000 2.034 12 K HA -0.186 4.137 4.320 0.005 0.000 0.214 12 K C 2.190 178.771 176.600 -0.031 0.000 1.051 12 K CA 2.056 58.315 56.287 -0.046 0.000 0.931 12 K CB -0.322 32.158 32.500 -0.035 0.000 0.715 12 K HN 0.233 nan 8.250 nan 0.000 0.446 13 L N 0.908 122.103 121.223 -0.048 0.000 2.079 13 L HA -0.160 4.183 4.340 0.005 0.000 0.210 13 L C 2.228 179.117 176.870 0.030 0.000 1.081 13 L CA 1.027 55.854 54.840 -0.021 0.000 0.752 13 L CB -0.405 41.610 42.059 -0.075 0.000 0.896 13 L HN 0.339 nan 8.230 nan 0.000 0.433 14 I N -4.502 116.063 120.570 -0.009 0.000 3.875 14 I HA 0.055 4.228 4.170 0.005 0.000 0.329 14 I C 1.618 177.822 176.117 0.145 0.000 1.295 14 I CA 0.128 61.475 61.300 0.078 0.000 1.129 14 I CB -0.217 37.724 38.000 -0.098 0.000 1.008 14 I HN 0.179 nan 8.210 nan 0.000 0.413 15 E N 2.218 122.451 120.200 0.056 0.000 2.136 15 E HA -0.198 4.155 4.350 0.005 0.000 0.202 15 E C 1.063 177.673 176.600 0.018 0.000 1.019 15 E CA 1.357 57.766 56.400 0.015 0.000 0.819 15 E CB 0.048 29.742 29.700 -0.010 0.000 0.739 15 E HN 0.484 nan 8.360 nan 0.000 0.458 16 K N 0.100 120.505 120.400 0.008 0.000 2.469 16 K HA 0.079 4.402 4.320 0.005 0.000 0.201 16 K C -0.505 175.969 176.600 -0.210 0.000 1.028 16 K CA 0.122 56.340 56.287 -0.115 0.000 1.170 16 K CB 0.133 32.522 32.500 -0.185 0.000 0.874 16 K HN 0.124 nan 8.250 nan 0.000 0.507 17 Y N 0.476 120.744 120.300 -0.052 0.000 2.446 17 Y HA 0.324 4.877 4.550 0.006 0.000 0.338 17 Y C 0.538 176.404 175.900 -0.057 0.000 1.055 17 Y CA -1.045 57.023 58.100 -0.053 0.000 1.101 17 Y CB 1.295 39.719 38.460 -0.061 0.000 1.221 17 Y HN -0.182 nan 8.280 nan 0.000 0.460 18 R N 1.710 122.268 120.500 0.097 0.000 2.202 18 R HA 0.305 4.648 4.340 0.005 0.000 0.334 18 R C -0.310 176.013 176.300 0.038 0.000 1.036 18 R CA -0.164 55.961 56.100 0.041 0.000 0.878 18 R CB 0.637 30.948 30.300 0.019 0.000 1.067 18 R HN 0.707 nan 8.270 nan 0.000 0.457 19 S N 3.130 118.838 115.700 0.014 0.000 2.531 19 S HA 0.248 4.721 4.470 0.005 0.000 0.279 19 S C -0.564 174.076 174.600 0.066 0.000 1.305 19 S CA -0.395 57.816 58.200 0.018 0.000 1.058 19 S CB 0.677 63.846 63.200 -0.051 0.000 0.899 19 S HN 0.410 nan 8.310 nan 0.000 0.493 20 V N 6.530 126.506 119.914 0.103 0.000 2.445 20 V HA 0.318 4.442 4.120 0.005 0.000 0.283 20 V C -0.039 176.119 176.094 0.106 0.000 1.014 20 V CA -0.948 61.402 62.300 0.084 0.000 0.852 20 V CB 1.340 33.182 31.823 0.031 0.000 1.021 20 V HN 0.899 nan 8.190 nan 0.000 0.435 21 K N 2.690 123.163 120.400 0.122 0.000 2.401 21 K HA 0.139 4.462 4.320 0.005 0.000 0.278 21 K C 0.074 176.632 176.600 -0.071 0.000 1.018 21 K CA -0.165 56.088 56.287 -0.056 0.000 0.981 21 K CB 0.615 33.069 32.500 -0.076 0.000 0.933 21 K HN 0.789 nan 8.250 nan 0.000 0.477 22 D N 2.412 122.734 120.400 -0.130 0.000 2.339 22 D HA -0.007 4.636 4.640 0.005 0.000 0.256 22 D C 0.478 176.749 176.300 -0.048 0.000 1.214 22 D CA -0.117 53.860 54.000 -0.038 0.000 0.877 22 D CB 0.933 41.734 40.800 0.001 0.000 1.111 22 D HN 0.598 nan 8.370 nan 0.000 0.478 23 T N 0.371 114.916 114.554 -0.014 0.000 3.060 23 T HA 0.085 4.438 4.350 0.005 0.000 0.249 23 T C 1.278 175.975 174.700 -0.005 0.000 1.079 23 T CA -0.109 61.984 62.100 -0.013 0.000 1.013 23 T CB 0.192 69.058 68.868 -0.003 0.000 0.975 23 T HN 0.219 nan 8.240 nan 0.000 0.518 24 E N 2.494 122.697 120.200 0.005 0.000 2.013 24 E HA 0.367 4.720 4.350 0.005 0.000 0.194 24 E C 1.482 178.084 176.600 0.004 0.000 0.973 24 E CA 0.989 57.393 56.400 0.007 0.000 0.842 24 E CB -1.193 28.516 29.700 0.016 0.000 0.801 24 E HN 0.574 nan 8.360 nan 0.000 0.476 25 G N 0.777 109.584 108.800 0.012 0.000 2.983 25 G HA2 -0.193 3.770 3.960 0.005 0.000 0.234 25 G HA3 -0.193 3.770 3.960 0.005 0.000 0.234 25 G C 0.301 175.203 174.900 0.004 0.000 0.734 25 G CA 0.588 45.697 45.100 0.014 0.000 1.049 25 G HN 0.246 nan 8.290 nan 0.000 0.348 26 M N 1.269 120.877 119.600 0.013 0.000 2.289 26 M HA 0.124 4.607 4.480 0.005 0.000 0.335 26 M C 1.139 177.440 176.300 0.001 0.000 0.961 26 M CA 0.091 55.393 55.300 0.003 0.000 1.018 26 M CB 0.248 32.852 32.600 0.007 0.000 1.678 26 M HN 0.692 nan 8.290 nan 0.000 0.589 27 S N 0.350 116.056 115.700 0.010 0.000 2.738 27 S HA 0.520 4.993 4.470 0.005 0.000 0.284 27 S C -2.012 172.523 174.600 -0.109 0.000 1.146 27 S CA -0.888 57.307 58.200 -0.007 0.000 0.997 27 S CB 0.799 64.058 63.200 0.098 0.000 1.081 27 S HN -0.057 nan 8.310 nan 0.000 0.553 28 P HA 0.225 nan 4.420 nan 0.000 0.239 28 P C -0.111 177.053 177.300 -0.226 0.000 1.184 28 P CA 0.548 63.441 63.100 -0.346 0.000 0.760 28 P CB -0.391 30.758 31.700 -0.918 0.000 0.884 29 A N 0.044 122.792 122.820 -0.120 0.000 2.327 29 A HA 0.455 4.778 4.320 0.005 0.000 0.283 29 A C 0.085 177.690 177.584 0.034 0.000 1.127 29 A CA -0.306 51.725 52.037 -0.010 0.000 0.810 29 A CB 0.420 19.436 19.000 0.027 0.000 1.066 29 A HN -0.173 nan 8.150 nan 0.000 0.492 30 K N 0.821 121.290 120.400 0.115 0.000 2.227 30 K HA 0.572 4.895 4.320 0.005 0.000 0.280 30 K C -0.974 175.586 176.600 -0.068 0.000 1.041 30 K CA -0.141 56.156 56.287 0.016 0.000 0.905 30 K CB 1.450 34.056 32.500 0.178 0.000 1.068 30 K HN 0.323 nan 8.250 nan 0.000 0.470 31 V N 4.590 124.331 119.914 -0.288 0.000 2.531 31 V HA 0.430 4.553 4.120 0.005 0.000 0.301 31 V C -1.331 174.517 176.094 -0.409 0.000 1.034 31 V CA -0.919 61.301 62.300 -0.133 0.000 0.865 31 V CB 1.090 32.933 31.823 0.033 0.000 0.995 31 V HN 0.571 nan 8.190 nan 0.000 0.424 32 Y N 2.633 122.981 120.300 0.080 0.000 2.376 32 Y HA 0.510 5.062 4.550 0.002 0.000 0.340 32 Y C 0.169 175.977 175.900 -0.152 0.000 0.965 32 Y CA -0.826 57.265 58.100 -0.015 0.000 1.078 32 Y CB 1.860 40.291 38.460 -0.047 0.000 1.193 32 Y HN 0.527 nan 8.280 nan 0.000 0.452 33 K N 4.024 124.330 120.400 -0.156 0.000 2.276 33 K HA 0.486 4.809 4.320 0.005 0.000 0.283 33 K C -1.358 175.087 176.600 -0.259 0.000 1.044 33 K CA -0.278 55.668 56.287 -0.568 0.000 0.944 33 K CB 0.444 32.649 32.500 -0.493 0.000 1.012 33 K HN 0.748 nan 8.250 nan 0.000 0.472 34 L N 5.444 126.488 121.223 -0.298 0.000 2.283 34 L HA 0.305 4.648 4.340 0.005 0.000 0.281 34 L C -0.735 176.152 176.870 0.030 0.000 1.033 34 L CA -1.140 53.625 54.840 -0.124 0.000 0.848 34 L CB 1.505 43.390 42.059 -0.290 0.000 1.226 34 L HN 0.382 nan 8.230 nan 0.000 0.429 35 V N 2.862 122.833 119.914 0.095 0.000 2.432 35 V HA 0.545 4.668 4.120 0.005 0.000 0.271 35 V C 0.840 177.038 176.094 0.173 0.000 1.046 35 V CA -0.181 62.185 62.300 0.109 0.000 0.945 35 V CB 1.168 33.016 31.823 0.041 0.000 0.992 35 V HN 0.846 nan 8.190 nan 0.000 0.471 36 G N 2.590 111.489 108.800 0.166 0.000 2.932 36 G HA2 0.438 4.401 3.960 0.005 0.000 0.283 36 G HA3 0.438 4.401 3.960 0.005 0.000 0.283 36 G C 0.443 175.295 174.900 -0.079 0.000 1.336 36 G CA -0.214 44.833 45.100 -0.088 0.000 1.056 36 G HN 0.651 nan 8.290 nan 0.000 0.522 37 E N -0.902 119.209 120.200 -0.149 0.000 2.072 37 E HA -0.085 4.268 4.350 0.005 0.000 0.190 37 E C 1.619 178.194 176.600 -0.041 0.000 0.982 37 E CA 1.465 57.814 56.400 -0.085 0.000 0.803 37 E CB 0.068 29.707 29.700 -0.101 0.000 0.755 37 E HN 0.559 nan 8.360 nan 0.000 0.453 38 N N -0.319 118.361 118.700 -0.034 0.000 2.273 38 N HA 0.011 4.754 4.740 0.005 0.000 0.192 38 N C -0.410 175.123 175.510 0.039 0.000 1.132 38 N CA 0.120 53.172 53.050 0.003 0.000 0.887 38 N CB 0.753 39.239 38.487 -0.002 0.000 1.048 38 N HN 0.120 nan 8.380 nan 0.000 0.490 39 E N -0.150 120.095 120.200 0.075 0.000 2.439 39 E HA 0.266 4.619 4.350 0.005 0.000 0.279 39 E C -1.709 174.999 176.600 0.180 0.000 1.077 39 E CA -0.752 55.717 56.400 0.114 0.000 0.849 39 E CB 0.705 30.474 29.700 0.116 0.000 1.408 39 E HN -0.168 nan 8.360 nan 0.000 0.457 40 N N 0.355 119.139 118.700 0.140 0.000 2.269 40 N HA 0.553 5.296 4.740 0.005 0.000 0.304 40 N C -0.378 175.163 175.510 0.052 0.000 1.072 40 N CA -0.471 52.639 53.050 0.100 0.000 0.802 40 N CB 1.822 40.346 38.487 0.062 0.000 1.348 40 N HN 0.397 nan 8.380 nan 0.000 0.484 41 L N 0.759 121.928 121.223 -0.090 0.000 2.271 41 L HA 0.602 4.945 4.340 0.005 0.000 0.265 41 L C -1.058 175.721 176.870 -0.151 0.000 1.013 41 L CA -0.915 53.870 54.840 -0.092 0.000 0.820 41 L CB 0.997 42.884 42.059 -0.288 0.000 1.352 41 L HN 0.387 nan 8.230 nan 0.000 0.443 42 Y N 0.619 120.898 120.300 -0.036 0.000 2.457 42 Y HA 0.568 5.120 4.550 0.004 0.000 0.343 42 Y C -0.859 175.064 175.900 0.037 0.000 0.994 42 Y CA -0.604 57.510 58.100 0.022 0.000 1.031 42 Y CB 2.307 40.793 38.460 0.043 0.000 1.246 42 Y HN 0.237 nan 8.280 nan 0.000 0.449 43 L N 4.434 125.783 121.223 0.210 0.000 2.356 43 L HA 0.632 4.975 4.340 0.005 0.000 0.277 43 L C -1.208 175.829 176.870 0.277 0.000 0.996 43 L CA -0.698 54.259 54.840 0.195 0.000 0.822 43 L CB 1.376 43.501 42.059 0.110 0.000 1.256 43 L HN 0.623 nan 8.230 nan 0.000 0.413 44 K N 5.646 126.192 120.400 0.243 0.000 2.397 44 K HA 0.788 5.111 4.320 0.005 0.000 0.253 44 K C -1.665 175.086 176.600 0.252 0.000 0.932 44 K CA -0.560 55.866 56.287 0.232 0.000 0.795 44 K CB 1.413 34.028 32.500 0.192 0.000 1.159 44 K HN 0.760 nan 8.250 nan 0.000 0.424 45 M N 2.541 122.310 119.600 0.282 0.000 2.386 45 M HA 0.297 4.780 4.480 0.005 0.000 0.293 45 M C -1.058 175.483 176.300 0.401 0.000 1.120 45 M CA -0.851 54.674 55.300 0.375 0.000 0.909 45 M CB 2.440 35.296 32.600 0.428 0.000 1.661 45 M HN 0.678 nan 8.290 nan 0.000 0.452 46 T N -1.745 113.020 114.554 0.351 0.000 2.876 46 T HA 0.679 5.032 4.350 0.005 0.000 0.289 46 T C -0.819 173.823 174.700 -0.097 0.000 1.014 46 T CA -1.090 61.090 62.100 0.133 0.000 0.986 46 T CB 1.394 70.309 68.868 0.079 0.000 1.021 46 T HN 0.696 nan 8.240 nan 0.000 0.458 47 D N 0.847 120.930 120.400 -0.530 0.000 2.383 47 D HA 0.314 4.957 4.640 0.005 0.000 0.248 47 D C 1.457 177.536 176.300 -0.368 0.000 1.170 47 D CA -0.538 52.834 54.000 -1.047 0.000 0.977 47 D CB 0.532 40.554 40.800 -1.295 0.000 1.120 47 D HN 0.421 nan 8.370 nan 0.000 0.481 48 S N 0.316 115.783 115.700 -0.388 0.000 2.383 48 S HA -0.311 4.162 4.470 0.005 0.000 0.229 48 S C 1.748 176.293 174.600 -0.092 0.000 1.030 48 S CA 1.179 59.289 58.200 -0.149 0.000 1.002 48 S CB -0.779 62.355 63.200 -0.111 0.000 0.829 48 S HN 0.709 nan 8.310 nan 0.000 0.467 49 R N 0.381 120.753 120.500 -0.213 0.000 2.237 49 R HA 0.019 4.362 4.340 0.005 0.000 0.219 49 R C 1.203 177.265 176.300 -0.397 0.000 1.080 49 R CA 1.226 57.146 56.100 -0.300 0.000 0.995 49 R CB -0.860 29.129 30.300 -0.518 0.000 0.875 49 R HN 0.485 nan 8.270 nan 0.000 0.462 50 Y N 1.150 121.402 120.300 -0.081 0.000 2.490 50 Y HA 0.215 4.770 4.550 0.008 0.000 0.281 50 Y C 0.424 176.372 175.900 0.080 0.000 1.174 50 Y CA -0.310 57.785 58.100 -0.009 0.000 1.295 50 Y CB 0.253 38.697 38.460 -0.027 0.000 1.062 50 Y HN -0.104 nan 8.280 nan 0.000 0.522 51 K N 0.294 120.802 120.400 0.180 0.000 2.485 51 K HA 0.040 4.363 4.320 0.005 0.000 0.277 51 K C 1.219 177.915 176.600 0.160 0.000 0.990 51 K CA 1.084 57.464 56.287 0.156 0.000 0.994 51 K CB 0.238 32.806 32.500 0.113 0.000 0.906 51 K HN 0.499 nan 8.250 nan 0.000 0.488 52 G N 1.601 110.471 108.800 0.116 0.000 2.175 52 G HA2 -0.303 3.660 3.960 0.005 0.000 0.265 52 G HA3 -0.303 3.660 3.960 0.005 0.000 0.265 52 G C 0.306 175.256 174.900 0.084 0.000 0.979 52 G CA 1.082 46.234 45.100 0.086 0.000 0.663 52 G HN 0.743 nan 8.290 nan 0.000 0.533 53 T N -3.838 110.788 114.554 0.120 0.000 2.922 53 T HA 0.631 4.985 4.350 0.005 0.000 0.281 53 T C 1.624 176.312 174.700 -0.019 0.000 1.005 53 T CA 0.856 63.025 62.100 0.115 0.000 0.982 53 T CB 1.329 70.372 68.868 0.292 0.000 1.158 53 T HN 0.866 nan 8.240 nan 0.000 0.566 54 T N -2.189 112.301 114.554 -0.108 0.000 3.113 54 T HA 0.016 4.369 4.350 0.005 0.000 0.263 54 T C 0.925 175.417 174.700 -0.346 0.000 1.143 54 T CA 0.525 62.447 62.100 -0.298 0.000 1.090 54 T CB -0.834 67.800 68.868 -0.389 0.000 0.922 54 T HN 0.666 nan 8.240 nan 0.000 0.521 55 Y N 0.789 121.064 120.300 -0.042 0.000 2.462 55 Y HA 0.317 4.874 4.550 0.012 0.000 0.261 55 Y C 0.968 176.831 175.900 -0.062 0.000 1.146 55 Y CA -0.931 57.117 58.100 -0.088 0.000 1.283 55 Y CB 0.191 38.552 38.460 -0.165 0.000 1.090 55 Y HN 0.205 nan 8.280 nan 0.000 0.526 56 D N 0.747 121.220 120.400 0.121 0.000 2.371 56 D HA -0.007 4.636 4.640 0.005 0.000 0.256 56 D C 1.375 177.718 176.300 0.072 0.000 1.193 56 D CA 0.153 54.224 54.000 0.119 0.000 0.881 56 D CB 1.613 42.475 40.800 0.104 0.000 1.143 56 D HN 0.149 nan 8.370 nan 0.000 0.473 57 V N 1.944 121.944 119.914 0.142 0.000 2.913 57 V HA -0.116 4.007 4.120 0.005 0.000 0.260 57 V C 1.795 177.948 176.094 0.099 0.000 1.098 57 V CA 1.695 64.083 62.300 0.147 0.000 1.121 57 V CB -0.632 31.333 31.823 0.235 0.000 0.714 57 V HN 0.624 nan 8.190 nan 0.000 0.487 58 E N 0.722 120.974 120.200 0.088 0.000 2.077 58 E HA -0.243 4.110 4.350 0.005 0.000 0.193 58 E C 2.468 178.947 176.600 -0.202 0.000 0.989 58 E CA 1.274 57.532 56.400 -0.237 0.000 0.800 58 E CB -0.211 29.446 29.700 -0.072 0.000 0.746 58 E HN 0.588 nan 8.360 nan 0.000 0.452 59 R N 0.686 121.107 120.500 -0.131 0.000 2.083 59 R HA -0.217 4.126 4.340 0.005 0.000 0.237 59 R C 2.264 178.463 176.300 -0.168 0.000 1.137 59 R CA 1.934 57.892 56.100 -0.238 0.000 0.951 59 R CB -0.272 29.741 30.300 -0.479 0.000 0.851 59 R HN 0.258 nan 8.270 nan 0.000 0.434 60 E N 0.504 120.629 120.200 -0.126 0.000 2.070 60 E HA -0.246 4.107 4.350 0.005 0.000 0.197 60 E C 2.072 178.661 176.600 -0.018 0.000 1.004 60 E CA 1.594 57.959 56.400 -0.059 0.000 0.805 60 E CB -0.034 29.657 29.700 -0.016 0.000 0.744 60 E HN 0.078 nan 8.360 nan 0.000 0.451 61 K N 0.610 120.977 120.400 -0.055 0.000 2.026 61 K HA -0.207 4.116 4.320 0.005 0.000 0.208 61 K C 1.541 178.116 176.600 -0.041 0.000 1.048 61 K CA 1.954 58.199 56.287 -0.070 0.000 0.929 61 K CB -0.320 32.025 32.500 -0.257 0.000 0.713 61 K HN 0.165 nan 8.250 nan 0.000 0.439 62 D N 0.398 120.772 120.400 -0.042 0.000 2.144 62 D HA -0.154 4.489 4.640 0.005 0.000 0.199 62 D C 1.962 178.349 176.300 0.145 0.000 0.984 62 D CA 0.987 55.020 54.000 0.054 0.000 0.834 62 D CB 0.016 40.898 40.800 0.137 0.000 0.955 62 D HN 0.205 nan 8.370 nan 0.000 0.465 63 M N -0.372 119.315 119.600 0.145 0.000 2.200 63 M HA 0.035 4.518 4.480 0.005 0.000 0.265 63 M C 2.228 178.657 176.300 0.216 0.000 1.066 63 M CA 0.736 56.161 55.300 0.209 0.000 1.127 63 M CB -0.659 32.020 32.600 0.131 0.000 1.379 63 M HN 0.070 nan 8.290 nan 0.000 0.420 64 M N -0.351 119.327 119.600 0.131 0.000 2.117 64 M HA -0.215 4.268 4.480 0.005 0.000 0.262 64 M C 2.085 178.445 176.300 0.100 0.000 1.065 64 M CA 1.432 56.798 55.300 0.110 0.000 1.114 64 M CB -0.372 32.276 32.600 0.081 0.000 1.361 64 M HN 0.194 nan 8.290 nan 0.000 0.408 65 L N -1.931 119.355 121.223 0.105 0.000 2.093 65 L HA -0.201 4.143 4.340 0.005 0.000 0.208 65 L C 2.293 179.232 176.870 0.115 0.000 1.085 65 L CA 1.157 56.049 54.840 0.088 0.000 0.755 65 L CB -0.540 41.564 42.059 0.075 0.000 0.904 65 L HN 0.498 nan 8.230 nan 0.000 0.435 66 W N 0.491 121.783 121.300 -0.014 0.000 2.436 66 W HA -0.116 4.547 4.660 0.006 0.000 0.284 66 W C 1.930 178.419 176.519 -0.051 0.000 1.225 66 W CA 0.912 58.240 57.345 -0.028 0.000 1.271 66 W CB 0.040 29.490 29.460 -0.017 0.000 1.114 66 W HN -0.037 nan 8.180 nan 0.000 0.559 67 L N 0.926 122.156 121.223 0.011 0.000 2.554 67 L HA 0.002 4.345 4.340 0.005 0.000 0.226 67 L C 1.388 178.138 176.870 -0.201 0.000 1.137 67 L CA 0.270 54.991 54.840 -0.199 0.000 0.863 67 L CB -0.711 41.327 42.059 -0.036 0.000 0.985 67 L HN -0.197 nan 8.230 nan 0.000 0.451 68 E N 0.647 120.765 120.200 -0.136 0.000 2.384 68 E HA 0.053 4.406 4.350 0.005 0.000 0.266 68 E C 1.072 177.581 176.600 -0.153 0.000 1.012 68 E CA 0.951 57.290 56.400 -0.101 0.000 0.901 68 E CB 0.886 30.552 29.700 -0.056 0.000 0.967 68 E HN 0.316 nan 8.360 nan 0.000 0.435 69 G N 4.814 113.546 108.800 -0.113 0.000 2.234 69 G HA2 -0.338 3.625 3.960 0.005 0.000 0.260 69 G HA3 -0.338 3.625 3.960 0.005 0.000 0.260 69 G C 0.944 175.755 174.900 -0.148 0.000 0.987 69 G CA 0.840 45.869 45.100 -0.118 0.000 0.625 69 G HN 0.586 nan 8.290 nan 0.000 0.532 70 K N -0.974 119.306 120.400 -0.199 0.000 2.306 70 K HA 0.543 4.866 4.320 0.005 0.000 0.200 70 K C 0.840 177.348 176.600 -0.153 0.000 1.083 70 K CA 0.383 56.529 56.287 -0.236 0.000 0.959 70 K CB 0.673 32.915 32.500 -0.430 0.000 0.994 70 K HN 0.334 nan 8.250 nan 0.000 0.492 71 L N 2.218 123.376 121.223 -0.109 0.000 2.393 71 L HA 0.397 4.740 4.340 0.005 0.000 0.260 71 L C -2.653 174.278 176.870 0.101 0.000 1.002 71 L CA -2.409 52.448 54.840 0.029 0.000 0.818 71 L CB 2.431 44.488 42.059 -0.002 0.000 1.369 71 L HN -0.100 nan 8.230 nan 0.000 0.412 72 P HA 0.170 nan 4.420 nan 0.000 0.276 72 P C -0.984 176.431 177.300 0.192 0.000 1.264 72 P CA -0.026 63.158 63.100 0.140 0.000 0.769 72 P CB 0.882 32.648 31.700 0.110 0.000 0.840 73 V N 1.577 121.557 119.914 0.111 0.000 3.159 73 V HA 0.716 4.839 4.120 0.005 0.000 0.308 73 V C -2.839 173.273 176.094 0.031 0.000 1.190 73 V CA -2.948 59.419 62.300 0.110 0.000 1.037 73 V CB 1.164 33.064 31.823 0.129 0.000 1.060 73 V HN 0.164 nan 8.190 nan 0.000 0.437 74 P HA 0.322 nan 4.420 nan 0.000 0.272 74 P C -0.858 176.455 177.300 0.023 0.000 1.230 74 P CA -0.249 62.844 63.100 -0.011 0.000 0.788 74 P CB 0.266 31.953 31.700 -0.022 0.000 0.949 75 K N 0.483 120.897 120.400 0.024 0.000 2.218 75 K HA 0.313 4.636 4.320 0.005 0.000 0.276 75 K C -0.553 176.081 176.600 0.056 0.000 1.022 75 K CA -0.782 55.527 56.287 0.037 0.000 0.946 75 K CB 0.634 33.154 32.500 0.033 0.000 1.000 75 K HN 0.138 nan 8.250 nan 0.000 0.468 76 V N 5.120 125.072 119.914 0.064 0.000 2.455 76 V HA 0.023 4.146 4.120 0.005 0.000 0.273 76 V C 1.173 177.323 176.094 0.094 0.000 1.045 76 V CA 0.078 62.430 62.300 0.087 0.000 0.976 76 V CB 0.469 32.340 31.823 0.080 0.000 0.993 76 V HN 0.717 nan 8.190 nan 0.000 0.475 77 L N 3.651 124.945 121.223 0.119 0.000 2.425 77 L HA 0.370 4.713 4.340 0.005 0.000 0.215 77 L C 0.635 177.624 176.870 0.198 0.000 1.065 77 L CA 0.368 55.283 54.840 0.125 0.000 0.842 77 L CB 0.168 42.284 42.059 0.094 0.000 1.033 77 L HN 0.799 nan 8.230 nan 0.000 0.474 78 H N -1.262 117.866 119.070 0.097 0.000 3.139 78 H HA 0.345 4.904 4.556 0.004 0.000 0.325 78 H C -1.928 173.513 175.328 0.189 0.000 1.146 78 H CA -0.774 55.341 56.048 0.112 0.000 1.351 78 H CB 1.653 31.448 29.762 0.056 0.000 2.005 78 H HN -0.130 nan 8.280 nan 0.000 0.517 79 F N 4.272 124.205 119.950 -0.027 0.000 2.565 79 F HA 0.498 5.028 4.527 0.004 0.000 0.313 79 F C -1.402 174.407 175.800 0.016 0.000 1.091 79 F CA -0.253 57.801 58.000 0.090 0.000 0.915 79 F CB 1.741 40.765 39.000 0.041 0.000 1.208 79 F HN 0.738 nan 8.300 nan 0.000 0.453 80 E N 3.893 123.574 120.200 -0.866 0.000 2.433 80 E HA 0.573 4.926 4.350 0.005 0.000 0.278 80 E C -1.744 174.382 176.600 -0.791 0.000 0.976 80 E CA -1.340 54.701 56.400 -0.597 0.000 0.793 80 E CB 2.068 31.740 29.700 -0.048 0.000 1.311 80 E HN 0.666 nan 8.360 nan 0.000 0.460 81 R N 0.914 121.233 120.500 -0.301 0.000 2.393 81 R HA 0.401 4.744 4.340 0.005 0.000 0.310 81 R C -0.792 175.554 176.300 0.075 0.000 0.968 81 R CA -0.734 55.332 56.100 -0.056 0.000 0.867 81 R CB 1.201 31.526 30.300 0.042 0.000 1.124 81 R HN 0.465 nan 8.270 nan 0.000 0.450 82 H N 3.406 122.510 119.070 0.056 0.000 3.013 82 H HA 0.071 4.629 4.556 0.003 0.000 0.326 82 H C -0.973 174.452 175.328 0.161 0.000 0.973 82 H CA -0.304 55.788 56.048 0.073 0.000 1.369 82 H CB 0.883 30.660 29.762 0.024 0.000 1.598 82 H HN 0.692 nan 8.280 nan 0.000 0.518 83 D N 4.261 124.605 120.400 -0.094 0.000 2.705 83 D HA -0.167 4.476 4.640 0.005 0.000 0.240 83 D C 1.271 177.703 176.300 0.219 0.000 1.137 83 D CA 1.650 55.684 54.000 0.057 0.000 0.677 83 D CB -1.329 39.544 40.800 0.122 0.000 1.049 83 D HN 1.112 nan 8.370 nan 0.000 0.427 84 G N -1.630 107.251 108.800 0.136 0.000 2.304 84 G HA2 -0.355 3.608 3.960 0.005 0.000 0.252 84 G HA3 -0.355 3.608 3.960 0.005 0.000 0.252 84 G C 0.213 175.154 174.900 0.069 0.000 1.014 84 G CA 0.479 45.627 45.100 0.081 0.000 0.619 84 G HN 0.321 nan 8.290 nan 0.000 0.525 85 W N 1.594 122.947 121.300 0.088 0.000 2.316 85 W HA 0.690 5.350 4.660 -0.001 0.000 0.321 85 W C 0.431 176.999 176.519 0.081 0.000 1.203 85 W CA -0.129 57.278 57.345 0.104 0.000 1.214 85 W CB 1.325 30.848 29.460 0.105 0.000 1.169 85 W HN 0.085 nan 8.180 nan 0.000 0.561 86 S N 3.540 119.438 115.700 0.331 0.000 2.433 86 S HA 0.387 4.860 4.470 0.005 0.000 0.310 86 S C -0.622 174.128 174.600 0.250 0.000 1.097 86 S CA -0.894 57.450 58.200 0.239 0.000 1.103 86 S CB 0.387 63.817 63.200 0.383 0.000 0.992 86 S HN 0.310 nan 8.310 nan 0.000 0.469 87 N N 2.387 121.113 118.700 0.043 0.000 2.372 87 N HA 0.506 5.249 4.740 0.005 0.000 0.285 87 N C -1.382 174.231 175.510 0.172 0.000 1.008 87 N CA -0.604 52.511 53.050 0.107 0.000 0.880 87 N CB 1.847 40.347 38.487 0.023 0.000 1.239 87 N HN 0.426 nan 8.380 nan 0.000 0.484 88 L N 2.297 123.693 121.223 0.288 0.000 2.349 88 L HA 0.542 4.885 4.340 0.005 0.000 0.278 88 L C -1.451 175.552 176.870 0.221 0.000 0.996 88 L CA -0.816 54.228 54.840 0.340 0.000 0.825 88 L CB 1.298 43.563 42.059 0.344 0.000 1.243 88 L HN 0.419 nan 8.230 nan 0.000 0.412 89 L N 6.867 128.207 121.223 0.196 0.000 2.289 89 L HA 0.761 5.104 4.340 0.005 0.000 0.285 89 L C -0.274 176.675 176.870 0.132 0.000 1.049 89 L CA 0.022 54.933 54.840 0.119 0.000 0.804 89 L CB 1.119 43.209 42.059 0.051 0.000 1.195 89 L HN 0.871 nan 8.230 nan 0.000 0.428 90 M N 2.372 122.042 119.600 0.115 0.000 2.664 90 M HA 0.663 5.146 4.480 0.005 0.000 0.279 90 M C -0.623 175.736 176.300 0.097 0.000 1.275 90 M CA -0.677 54.687 55.300 0.107 0.000 0.829 90 M CB 1.915 34.582 32.600 0.110 0.000 1.727 90 M HN 0.537 nan 8.290 nan 0.000 0.459 91 S N -0.317 115.425 115.700 0.071 0.000 2.632 91 S HA 0.303 4.776 4.470 0.005 0.000 0.267 91 S C -0.304 174.338 174.600 0.071 0.000 1.276 91 S CA -0.581 57.657 58.200 0.064 0.000 0.998 91 S CB 1.091 64.312 63.200 0.034 0.000 0.953 91 S HN 0.836 nan 8.310 nan 0.000 0.547 92 E N 0.661 120.917 120.200 0.093 0.000 2.344 92 E HA 0.440 4.793 4.350 0.005 0.000 0.270 92 E C 0.133 176.655 176.600 -0.130 0.000 1.021 92 E CA -0.599 55.837 56.400 0.060 0.000 0.887 92 E CB 0.605 30.391 29.700 0.145 0.000 0.997 92 E HN 0.834 nan 8.360 nan 0.000 0.429 93 A N 4.958 127.554 122.820 -0.373 0.000 2.511 93 A HA 0.024 4.347 4.320 0.005 0.000 0.242 93 A C -0.306 177.036 177.584 -0.404 0.000 1.069 93 A CA -0.309 51.388 52.037 -0.566 0.000 0.763 93 A CB 0.218 18.431 19.000 -1.311 0.000 1.001 93 A HN 0.721 nan 8.150 nan 0.000 0.498 94 D N 1.314 121.569 120.400 -0.241 0.000 2.458 94 D HA 0.424 5.067 4.640 0.005 0.000 0.243 94 D C 1.009 177.277 176.300 -0.053 0.000 1.146 94 D CA 2.038 55.974 54.000 -0.107 0.000 0.877 94 D CB 0.743 41.508 40.800 -0.059 0.000 1.176 94 D HN 1.154 nan 8.370 nan 0.000 0.461 95 G N 0.639 109.465 108.800 0.044 0.000 2.472 95 G HA2 -0.082 3.881 3.960 0.005 0.000 0.205 95 G HA3 -0.082 3.881 3.960 0.005 0.000 0.205 95 G C -1.117 173.936 174.900 0.255 0.000 1.270 95 G CA -0.373 44.807 45.100 0.133 0.000 0.974 95 G HN 0.564 nan 8.290 nan 0.000 0.542 96 V N 0.295 120.363 119.914 0.256 0.000 2.577 96 V HA 0.595 4.718 4.120 0.005 0.000 0.303 96 V C 0.449 176.535 176.094 -0.013 0.000 1.042 96 V CA -0.510 61.895 62.300 0.175 0.000 0.872 96 V CB 1.493 33.363 31.823 0.079 0.000 0.998 96 V HN 1.236 nan 8.190 nan 0.000 0.423 97 L N 4.870 125.919 121.223 -0.290 0.000 2.660 97 L HA 0.033 4.376 4.340 0.005 0.000 0.272 97 L C 1.585 178.254 176.870 -0.336 0.000 1.194 97 L CA 0.932 55.315 54.840 -0.761 0.000 0.945 97 L CB 0.267 41.902 42.059 -0.706 0.000 1.212 97 L HN 1.031 nan 8.230 nan 0.000 0.490 98 C N 3.041 122.155 119.300 -0.311 0.000 2.363 98 C HA -0.237 4.226 4.460 0.005 0.000 0.274 98 C C 2.876 177.811 174.990 -0.091 0.000 1.183 98 C CA 1.819 60.745 59.018 -0.154 0.000 1.771 98 C CB -1.084 26.517 27.740 -0.231 0.000 2.059 98 C HN 1.086 nan 8.230 nan 0.000 0.455 99 S N 1.118 116.738 115.700 -0.133 0.000 2.387 99 S HA -0.194 4.279 4.470 0.005 0.000 0.230 99 S C 1.537 176.104 174.600 -0.054 0.000 1.035 99 S CA 1.826 59.976 58.200 -0.084 0.000 1.014 99 S CB -0.562 62.589 63.200 -0.083 0.000 0.836 99 S HN 0.803 nan 8.310 nan 0.000 0.466 100 E N 1.936 122.097 120.200 -0.065 0.000 2.004 100 E HA -0.003 4.350 4.350 0.005 0.000 0.192 100 E C 1.093 177.679 176.600 -0.024 0.000 0.987 100 E CA 0.903 57.279 56.400 -0.041 0.000 0.822 100 E CB -0.598 29.077 29.700 -0.041 0.000 0.779 100 E HN 0.737 nan 8.360 nan 0.000 0.458 101 E N -1.133 119.057 120.200 -0.017 0.000 2.427 101 E HA 0.161 4.514 4.350 0.005 0.000 0.259 101 E C -0.687 175.903 176.600 -0.016 0.000 1.267 101 E CA -0.143 56.236 56.400 -0.035 0.000 1.425 101 E CB -0.037 29.636 29.700 -0.044 0.000 1.482 101 E HN 0.258 nan 8.360 nan 0.000 0.460 102 Y N -0.364 119.887 120.300 -0.083 0.000 2.675 102 Y HA -0.058 4.494 4.550 0.005 0.000 0.312 102 Y C 1.323 177.162 175.900 -0.101 0.000 0.901 102 Y CA -0.231 57.813 58.100 -0.094 0.000 0.958 102 Y CB 0.428 38.818 38.460 -0.117 0.000 1.379 102 Y HN 0.167 nan 8.280 nan 0.000 0.544 103 E N 0.846 121.103 120.200 0.095 0.000 2.338 103 E HA -0.147 4.206 4.350 0.005 0.000 0.197 103 E C 0.287 176.885 176.600 -0.003 0.000 1.007 103 E CA 1.376 57.780 56.400 0.007 0.000 0.849 103 E CB 0.084 29.763 29.700 -0.036 0.000 0.774 103 E HN 0.480 nan 8.360 nan 0.000 0.506 104 D N 0.254 120.653 120.400 -0.002 0.000 2.367 104 D HA -0.068 4.575 4.640 0.005 0.000 0.207 104 D C 1.315 177.599 176.300 -0.027 0.000 1.034 104 D CA 0.259 54.248 54.000 -0.018 0.000 0.861 104 D CB 0.169 40.956 40.800 -0.023 0.000 0.943 104 D HN 0.059 nan 8.370 nan 0.000 0.515 105 E N 1.334 121.514 120.200 -0.033 0.000 2.533 105 E HA -0.121 4.232 4.350 0.005 0.000 0.201 105 E C -0.117 176.470 176.600 -0.021 0.000 1.097 105 E CA 0.233 56.597 56.400 -0.061 0.000 0.887 105 E CB -0.277 29.324 29.700 -0.165 0.000 0.855 105 E HN -0.124 nan 8.360 nan 0.000 0.540 106 Q N -0.120 119.676 119.800 -0.007 0.000 2.437 106 Q HA -0.186 4.157 4.340 0.005 0.000 0.354 106 Q C -0.996 175.005 176.000 0.003 0.000 1.402 106 Q CA 1.389 57.187 55.803 -0.008 0.000 1.020 106 Q CB -2.739 25.994 28.738 -0.008 0.000 1.220 106 Q HN 0.344 nan 8.270 nan 0.000 0.368 107 S N -1.258 114.450 115.700 0.013 0.000 2.312 107 S HA 0.393 4.866 4.470 0.005 0.000 0.173 107 S C -1.572 173.006 174.600 -0.037 0.000 1.488 107 S CA -0.965 57.248 58.200 0.020 0.000 1.239 107 S CB 1.821 65.067 63.200 0.076 0.000 1.215 107 S HN 0.026 nan 8.310 nan 0.000 0.438 108 P HA -0.041 nan 4.420 nan 0.000 0.226 108 P C 0.889 178.035 177.300 -0.257 0.000 1.153 108 P CA 0.811 63.746 63.100 -0.275 0.000 0.777 108 P CB 0.246 31.628 31.700 -0.531 0.000 0.794 109 E N 0.324 120.467 120.200 -0.095 0.000 2.150 109 E HA -0.126 4.227 4.350 0.005 0.000 0.193 109 E C 1.907 178.470 176.600 -0.061 0.000 0.985 109 E CA 0.790 57.188 56.400 -0.004 0.000 0.814 109 E CB -0.122 29.627 29.700 0.081 0.000 0.752 109 E HN 0.217 nan 8.360 nan 0.000 0.466 110 K N 0.576 120.919 120.400 -0.096 0.000 2.057 110 K HA -0.101 4.222 4.320 0.005 0.000 0.206 110 K C 2.080 178.480 176.600 -0.333 0.000 1.050 110 K CA 0.661 56.841 56.287 -0.179 0.000 0.935 110 K CB -0.276 32.135 32.500 -0.148 0.000 0.715 110 K HN 0.086 nan 8.250 nan 0.000 0.439 111 I N 1.991 122.342 120.570 -0.366 0.000 2.127 111 I HA -0.269 3.905 4.170 0.005 0.000 0.241 111 I C 2.175 177.946 176.117 -0.578 0.000 1.075 111 I CA 1.023 61.997 61.300 -0.543 0.000 1.334 111 I CB -0.731 36.986 38.000 -0.471 0.000 1.040 111 I HN 0.008 nan 8.210 nan 0.000 0.405 112 I N 0.101 120.495 120.570 -0.294 0.000 2.194 112 I HA -0.267 3.906 4.170 0.005 0.000 0.246 112 I C 2.469 178.600 176.117 0.022 0.000 1.093 112 I CA 1.488 62.749 61.300 -0.065 0.000 1.355 112 I CB -1.483 36.558 38.000 0.069 0.000 1.046 112 I HN 0.345 nan 8.210 nan 0.000 0.413 113 E N 0.833 120.998 120.200 -0.059 0.000 2.072 113 E HA -0.163 4.190 4.350 0.005 0.000 0.190 113 E C 2.205 178.757 176.600 -0.080 0.000 0.982 113 E CA 0.631 57.010 56.400 -0.034 0.000 0.803 113 E CB -0.286 29.380 29.700 -0.057 0.000 0.755 113 E HN 0.354 nan 8.360 nan 0.000 0.453 114 L N 0.450 121.550 121.223 -0.206 0.000 2.042 114 L HA -0.211 4.132 4.340 0.005 0.000 0.210 114 L C 2.216 179.034 176.870 -0.086 0.000 1.076 114 L CA 1.789 56.495 54.840 -0.224 0.000 0.749 114 L CB -0.875 40.946 42.059 -0.396 0.000 0.893 114 L HN 0.206 nan 8.230 nan 0.000 0.432 115 Y N -0.885 119.368 120.300 -0.078 0.000 2.200 115 Y HA -0.220 4.333 4.550 0.005 0.000 0.290 115 Y C 2.530 178.476 175.900 0.076 0.000 1.137 115 Y CA 0.521 58.602 58.100 -0.031 0.000 1.163 115 Y CB -0.442 37.937 38.460 -0.135 0.000 0.988 115 Y HN 0.364 nan 8.280 nan 0.000 0.518 116 A N 0.329 123.335 122.820 0.309 0.000 1.902 116 A HA -0.271 4.052 4.320 0.005 0.000 0.217 116 A C 2.056 179.607 177.584 -0.054 0.000 1.181 116 A CA 1.913 54.021 52.037 0.118 0.000 0.623 116 A CB -0.731 18.295 19.000 0.044 0.000 0.818 116 A HN 0.561 nan 8.150 nan 0.000 0.443 117 E N -0.570 119.603 120.200 -0.045 0.000 2.110 117 E HA -0.202 4.151 4.350 0.005 0.000 0.193 117 E C 1.957 178.471 176.600 -0.144 0.000 0.988 117 E CA 1.513 57.862 56.400 -0.084 0.000 0.804 117 E CB -0.325 29.338 29.700 -0.062 0.000 0.745 117 E HN 0.622 nan 8.360 nan 0.000 0.458 118 C N 0.880 120.090 119.300 -0.150 0.000 2.413 118 C HA -0.151 4.312 4.460 0.005 0.000 0.277 118 C C 2.539 176.979 174.990 -0.916 0.000 1.228 118 C CA 0.327 59.079 59.018 -0.443 0.000 1.731 118 C CB -0.865 26.756 27.740 -0.197 0.000 2.042 118 C HN 0.535 nan 8.230 nan 0.000 0.468 119 I N 1.014 121.292 120.570 -0.488 0.000 2.208 119 I HA -0.168 4.005 4.170 0.005 0.000 0.245 119 I C 2.627 178.445 176.117 -0.498 0.000 1.097 119 I CA 1.607 62.655 61.300 -0.421 0.000 1.363 119 I CB -1.334 36.485 38.000 -0.301 0.000 1.051 119 I HN 0.417 nan 8.210 nan 0.000 0.413 120 R N 0.304 120.568 120.500 -0.395 0.000 2.083 120 R HA -0.150 4.193 4.340 0.005 0.000 0.237 120 R C 2.414 178.643 176.300 -0.119 0.000 1.137 120 R CA 1.191 57.133 56.100 -0.264 0.000 0.951 120 R CB -0.467 29.731 30.300 -0.171 0.000 0.851 120 R HN 0.307 nan 8.270 nan 0.000 0.434 121 L N -0.209 120.926 121.223 -0.145 0.000 2.013 121 L HA -0.223 4.120 4.340 0.005 0.000 0.212 121 L C 2.327 179.292 176.870 0.159 0.000 1.073 121 L CA 1.634 56.456 54.840 -0.030 0.000 0.753 121 L CB -0.471 41.561 42.059 -0.045 0.000 0.890 121 L HN 0.224 nan 8.230 nan 0.000 0.432 122 F N -1.240 118.785 119.950 0.125 0.000 2.171 122 F HA -0.224 4.306 4.527 0.006 0.000 0.300 122 F C 2.543 178.533 175.800 0.316 0.000 1.090 122 F CA 0.345 58.518 58.000 0.290 0.000 1.293 122 F CB -0.443 38.788 39.000 0.385 0.000 1.013 122 F HN 0.194 nan 8.300 nan 0.000 0.486 123 H N -0.242 118.956 119.070 0.213 0.000 2.491 123 H HA -0.092 4.467 4.556 0.005 0.000 0.290 123 H C 2.282 177.658 175.328 0.080 0.000 1.050 123 H CA 1.053 57.169 56.048 0.112 0.000 1.309 123 H CB -0.481 29.301 29.762 0.033 0.000 1.392 123 H HN 0.153 nan 8.280 nan 0.000 0.554 124 S N -0.317 115.496 115.700 0.188 0.000 2.593 124 S HA 0.100 4.573 4.470 0.005 0.000 0.217 124 S C 0.731 175.365 174.600 0.056 0.000 0.966 124 S CA -0.278 57.978 58.200 0.092 0.000 0.914 124 S CB -0.258 62.974 63.200 0.054 0.000 0.776 124 S HN 0.150 nan 8.310 nan 0.000 0.523 125 I N 2.784 123.401 120.570 0.079 0.000 2.395 125 I HA 0.247 4.420 4.170 0.005 0.000 0.289 125 I C -0.197 175.966 176.117 0.077 0.000 1.023 125 I CA -0.608 60.701 61.300 0.015 0.000 1.350 125 I CB 0.912 38.869 38.000 -0.072 0.000 1.409 125 I HN 0.093 nan 8.210 nan 0.000 0.507 126 D N 7.088 127.514 120.400 0.043 0.000 2.325 126 D HA 0.165 4.808 4.640 0.005 0.000 0.251 126 D C 0.608 177.041 176.300 0.222 0.000 1.196 126 D CA -0.251 53.803 54.000 0.090 0.000 0.866 126 D CB 0.731 41.556 40.800 0.040 0.000 1.101 126 D HN 0.481 nan 8.370 nan 0.000 0.476 127 I N 0.936 121.643 120.570 0.228 0.000 3.891 127 I HA 0.132 4.305 4.170 0.005 0.000 0.331 127 I C 1.422 177.623 176.117 0.139 0.000 1.406 127 I CA -0.382 61.076 61.300 0.264 0.000 1.139 127 I CB -0.066 38.034 38.000 0.167 0.000 1.056 127 I HN 0.209 nan 8.210 nan 0.000 0.399 128 S N 1.670 117.447 115.700 0.130 0.000 2.387 128 S HA -0.238 4.235 4.470 0.005 0.000 0.230 128 S C 1.318 175.951 174.600 0.055 0.000 1.035 128 S CA 1.604 59.846 58.200 0.071 0.000 1.014 128 S CB -0.573 62.665 63.200 0.062 0.000 0.836 128 S HN 0.778 nan 8.310 nan 0.000 0.466 129 D N -0.181 120.292 120.400 0.121 0.000 2.670 129 D HA 0.169 4.812 4.640 0.005 0.000 0.255 129 D C -0.162 176.099 176.300 -0.064 0.000 1.286 129 D CA -0.657 53.386 54.000 0.071 0.000 0.830 129 D CB -0.776 40.115 40.800 0.152 0.000 1.065 129 D HN 0.345 nan 8.370 nan 0.000 0.486 130 C N 2.523 121.677 119.300 -0.244 0.000 2.632 130 C HA 0.248 4.711 4.460 0.005 0.000 0.415 130 C C -0.773 173.799 174.990 -0.698 0.000 1.332 130 C CA -1.138 57.356 59.018 -0.874 0.000 1.874 130 C CB 0.662 27.997 27.740 -0.675 0.000 2.596 130 C HN 0.253 nan 8.230 nan 0.000 0.590 131 P HA 0.042 nan 4.420 nan 0.000 0.233 131 P C -0.676 176.068 177.300 -0.928 0.000 1.167 131 P CA 1.227 63.860 63.100 -0.778 0.000 0.770 131 P CB -0.010 31.204 31.700 -0.811 0.000 0.837 132 Y N -1.820 118.280 120.300 -0.334 0.000 2.545 132 Y HA 0.563 5.116 4.550 0.006 0.000 0.348 132 Y C 0.253 176.007 175.900 -0.243 0.000 1.002 132 Y CA -0.749 57.202 58.100 -0.247 0.000 1.039 132 Y CB 2.079 40.399 38.460 -0.234 0.000 1.271 132 Y HN -0.444 nan 8.280 nan 0.000 0.467 133 T N 2.366 116.906 114.554 -0.022 0.000 2.916 133 T HA 0.380 4.733 4.350 0.005 0.000 0.298 133 T C -1.322 173.322 174.700 -0.094 0.000 1.031 133 T CA -1.063 60.984 62.100 -0.089 0.000 0.993 133 T CB 0.864 69.683 68.868 -0.082 0.000 1.045 133 T HN 0.399 nan 8.240 nan 0.000 0.454 134 N N 1.947 120.558 118.700 -0.148 0.000 2.392 134 N HA 0.661 5.404 4.740 0.005 0.000 0.283 134 N C -0.592 174.846 175.510 -0.119 0.000 1.003 134 N CA -0.622 52.326 53.050 -0.171 0.000 0.892 134 N CB 1.917 40.222 38.487 -0.304 0.000 1.193 134 N HN 0.729 nan 8.380 nan 0.000 0.487 135 S N 0.122 115.787 115.700 -0.058 0.000 2.667 135 S HA 0.391 4.864 4.470 0.005 0.000 0.292 135 S C 0.763 175.400 174.600 0.062 0.000 1.126 135 S CA -0.786 57.423 58.200 0.015 0.000 0.881 135 S CB 1.360 64.572 63.200 0.019 0.000 1.132 135 S HN 0.297 nan 8.310 nan 0.000 0.492 136 L N 0.982 122.290 121.223 0.141 0.000 2.127 136 L HA 0.004 4.347 4.340 0.005 0.000 0.211 136 L C 1.731 178.676 176.870 0.125 0.000 1.089 136 L CA 2.544 57.500 54.840 0.194 0.000 0.757 136 L CB -1.092 41.127 42.059 0.267 0.000 0.899 136 L HN 0.994 nan 8.230 nan 0.000 0.434 137 D N -1.352 119.100 120.400 0.086 0.000 2.085 137 D HA -0.191 4.452 4.640 0.005 0.000 0.199 137 D C 2.335 178.661 176.300 0.043 0.000 0.981 137 D CA 1.501 55.539 54.000 0.063 0.000 0.834 137 D CB -0.056 40.771 40.800 0.045 0.000 0.992 137 D HN 0.501 nan 8.370 nan 0.000 0.457 138 S N 0.051 115.766 115.700 0.025 0.000 2.380 138 S HA -0.290 4.183 4.470 0.005 0.000 0.229 138 S C 2.070 176.677 174.600 0.011 0.000 1.043 138 S CA 1.041 59.246 58.200 0.009 0.000 1.038 138 S CB -0.636 62.555 63.200 -0.015 0.000 0.872 138 S HN 0.280 nan 8.310 nan 0.000 0.456 139 R N 0.066 120.573 120.500 0.012 0.000 2.096 139 R HA 0.059 4.402 4.340 0.005 0.000 0.235 139 R C 2.169 178.490 176.300 0.035 0.000 1.127 139 R CA 1.265 57.374 56.100 0.015 0.000 0.968 139 R CB -0.530 29.785 30.300 0.024 0.000 0.861 139 R HN 0.337 nan 8.270 nan 0.000 0.440 140 L N 0.372 121.622 121.223 0.044 0.000 2.044 140 L HA 0.003 4.346 4.340 0.005 0.000 0.205 140 L C 2.464 179.360 176.870 0.044 0.000 1.075 140 L CA 1.708 56.572 54.840 0.039 0.000 0.747 140 L CB -1.282 40.811 42.059 0.056 0.000 0.903 140 L HN 0.117 nan 8.230 nan 0.000 0.435 141 A N -0.435 122.412 122.820 0.046 0.000 1.869 141 A HA -0.333 3.990 4.320 0.005 0.000 0.218 141 A C 2.310 179.945 177.584 0.085 0.000 1.203 141 A CA 2.190 54.258 52.037 0.051 0.000 0.638 141 A CB -0.890 18.132 19.000 0.037 0.000 0.831 141 A HN 0.515 nan 8.150 nan 0.000 0.450 142 E N -0.893 119.363 120.200 0.093 0.000 2.114 142 E HA -0.242 4.111 4.350 0.005 0.000 0.199 142 E C 1.786 178.472 176.600 0.144 0.000 1.008 142 E CA 1.538 58.024 56.400 0.143 0.000 0.810 142 E CB -0.201 29.570 29.700 0.119 0.000 0.739 142 E HN 0.387 nan 8.360 nan 0.000 0.456 143 L N 1.289 122.572 121.223 0.100 0.000 2.093 143 L HA -0.143 4.200 4.340 0.005 0.000 0.208 143 L C 2.082 178.990 176.870 0.063 0.000 1.085 143 L CA 1.889 56.775 54.840 0.078 0.000 0.755 143 L CB -0.884 41.198 42.059 0.038 0.000 0.904 143 L HN 0.233 nan 8.230 nan 0.000 0.435 144 D N -1.480 118.961 120.400 0.069 0.000 2.103 144 D HA -0.314 4.329 4.640 0.005 0.000 0.190 144 D C 2.188 178.562 176.300 0.123 0.000 0.997 144 D CA 1.490 55.534 54.000 0.074 0.000 0.833 144 D CB -0.144 40.696 40.800 0.067 0.000 0.961 144 D HN 0.320 nan 8.370 nan 0.000 0.447 145 Y N 1.099 121.393 120.300 -0.009 0.000 2.133 145 Y HA -0.069 4.484 4.550 0.005 0.000 0.287 145 Y C 2.192 178.058 175.900 -0.057 0.000 1.134 145 Y CA 1.107 59.188 58.100 -0.032 0.000 1.133 145 Y CB -0.780 37.661 38.460 -0.031 0.000 0.987 145 Y HN 0.022 nan 8.280 nan 0.000 0.502 146 L N -0.100 121.025 121.223 -0.163 0.000 2.270 146 L HA -0.219 4.124 4.340 0.005 0.000 0.217 146 L C 0.480 177.243 176.870 -0.178 0.000 1.107 146 L CA 1.327 56.018 54.840 -0.250 0.000 0.772 146 L CB -0.799 41.224 42.059 -0.059 0.000 0.902 146 L HN 0.210 nan 8.230 nan 0.000 0.439 147 L N 0.389 121.565 121.223 -0.079 0.000 2.825 147 L HA 0.147 4.490 4.340 0.005 0.000 0.236 147 L C 1.424 178.283 176.870 -0.018 0.000 1.301 147 L CA 0.102 54.914 54.840 -0.046 0.000 0.977 147 L CB 0.005 42.058 42.059 -0.010 0.000 1.300 147 L HN 0.168 nan 8.230 nan 0.000 0.486 148 N N -0.599 118.076 118.700 -0.042 0.000 2.392 148 N HA 0.022 4.765 4.740 0.005 0.000 0.177 148 N C 0.379 175.887 175.510 -0.003 0.000 1.066 148 N CA 0.032 53.096 53.050 0.024 0.000 0.895 148 N CB 0.777 39.333 38.487 0.115 0.000 0.988 148 N HN 0.582 nan 8.380 nan 0.000 0.457 167 D N 2.345 122.764 120.400 0.030 0.000 2.662 167 D HA -0.037 4.606 4.640 0.005 0.000 0.237 167 D C -1.176 175.149 176.300 0.040 0.000 1.154 167 D CA -0.326 53.697 54.000 0.039 0.000 0.861 167 D CB 0.798 41.620 40.800 0.036 0.000 1.146 167 D HN 0.419 nan 8.370 nan 0.000 0.518 168 P HA 0.102 nan 4.420 nan 0.000 0.261 168 P C 1.120 178.496 177.300 0.127 0.000 1.268 168 P CA -0.009 63.134 63.100 0.073 0.000 0.833 168 P CB 0.423 32.221 31.700 0.164 0.000 1.231 169 R N 1.346 121.922 120.500 0.125 0.000 2.091 169 R HA -0.171 4.172 4.340 0.005 0.000 0.238 169 R C 2.417 178.792 176.300 0.126 0.000 1.136 169 R CA 2.130 58.316 56.100 0.143 0.000 0.959 169 R CB -0.579 29.774 30.300 0.089 0.000 0.856 169 R HN 0.445 nan 8.270 nan 0.000 0.437 170 E N 0.799 121.041 120.200 0.070 0.000 2.152 170 E HA -0.145 4.208 4.350 0.005 0.000 0.192 170 E C 2.027 178.659 176.600 0.053 0.000 0.983 170 E CA 0.647 57.079 56.400 0.052 0.000 0.818 170 E CB -0.324 29.385 29.700 0.014 0.000 0.758 170 E HN 0.286 nan 8.360 nan 0.000 0.467 171 L N 0.189 121.409 121.223 -0.005 0.000 1.989 171 L HA -0.221 4.122 4.340 0.005 0.000 0.211 171 L C 2.290 179.163 176.870 0.005 0.000 1.071 171 L CA 1.872 56.678 54.840 -0.057 0.000 0.749 171 L CB -0.369 41.557 42.059 -0.222 0.000 0.890 171 L HN 0.234 nan 8.230 nan 0.000 0.431 172 Y N 0.033 120.379 120.300 0.078 0.000 2.293 172 Y HA -0.273 4.280 4.550 0.006 0.000 0.291 172 Y C 2.449 178.378 175.900 0.049 0.000 1.137 172 Y CA 1.049 59.184 58.100 0.058 0.000 1.202 172 Y CB -0.129 38.352 38.460 0.035 0.000 0.990 172 Y HN 0.330 nan 8.280 nan 0.000 0.537 173 D N -0.255 120.266 120.400 0.200 0.000 2.117 173 D HA -0.206 4.437 4.640 0.005 0.000 0.197 173 D C 1.824 178.186 176.300 0.104 0.000 0.987 173 D CA 1.219 55.294 54.000 0.125 0.000 0.829 173 D CB -0.629 40.232 40.800 0.102 0.000 0.961 173 D HN 0.310 nan 8.370 nan 0.000 0.460 174 F N 1.008 120.960 119.950 0.003 0.000 2.146 174 F HA -0.029 4.501 4.527 0.006 0.000 0.298 174 F C 1.973 177.781 175.800 0.012 0.000 1.096 174 F CA 0.964 58.943 58.000 -0.035 0.000 1.275 174 F CB -0.274 38.661 39.000 -0.108 0.000 1.008 174 F HN -0.123 nan 8.300 nan 0.000 0.480 175 L N 0.303 121.471 121.223 -0.091 0.000 2.201 175 L HA -0.150 4.193 4.340 0.005 0.000 0.212 175 L C 2.451 179.247 176.870 -0.123 0.000 1.105 175 L CA 1.174 55.927 54.840 -0.146 0.000 0.775 175 L CB -0.627 41.475 42.059 0.072 0.000 0.913 175 L HN 0.107 nan 8.230 nan 0.000 0.440 176 K N -0.292 120.078 120.400 -0.051 0.000 2.288 176 K HA -0.036 4.287 4.320 0.005 0.000 0.201 176 K C 0.368 176.920 176.600 -0.080 0.000 1.048 176 K CA 0.436 56.702 56.287 -0.034 0.000 0.956 176 K CB 0.113 32.619 32.500 0.009 0.000 0.746 176 K HN 0.179 nan 8.250 nan 0.000 0.461 177 T N 2.041 116.509 114.554 -0.144 0.000 2.919 177 T HA 0.048 4.401 4.350 0.005 0.000 0.302 177 T C -0.332 174.301 174.700 -0.113 0.000 1.031 177 T CA -0.139 61.898 62.100 -0.106 0.000 1.127 177 T CB 1.121 69.935 68.868 -0.091 0.000 0.952 177 T HN 0.131 nan 8.240 nan 0.000 0.540 178 E N 2.057 122.192 120.200 -0.108 0.000 2.360 178 E HA 0.105 4.458 4.350 0.005 0.000 0.269 178 E C 0.119 176.502 176.600 -0.362 0.000 1.022 178 E CA -0.206 56.090 56.400 -0.173 0.000 0.887 178 E CB 0.790 30.405 29.700 -0.141 0.000 0.990 178 E HN 0.323 nan 8.360 nan 0.000 0.426 179 K N 4.605 124.736 120.400 -0.449 0.000 2.201 179 K HA 0.249 4.572 4.320 0.005 0.000 0.278 179 K C -2.221 174.062 176.600 -0.528 0.000 1.027 179 K CA -1.888 53.912 56.287 -0.811 0.000 0.909 179 K CB 0.818 33.055 32.500 -0.438 0.000 1.062 179 K HN 0.301 nan 8.250 nan 0.000 0.465 180 P HA 0.074 nan 4.420 nan 0.000 0.271 180 P C -0.681 176.533 177.300 -0.144 0.000 1.218 180 P CA -0.192 62.731 63.100 -0.294 0.000 0.780 180 P CB 0.650 32.186 31.700 -0.273 0.000 0.901 181 E N 1.748 121.903 120.200 -0.075 0.000 2.413 181 E HA 0.038 4.391 4.350 0.005 0.000 0.263 181 E C 0.088 176.722 176.600 0.057 0.000 1.015 181 E CA 0.419 56.812 56.400 -0.012 0.000 0.916 181 E CB 0.640 30.335 29.700 -0.008 0.000 0.947 181 E HN 0.444 nan 8.360 nan 0.000 0.440 182 E N 1.269 121.516 120.200 0.079 0.000 2.242 182 E HA 0.181 4.534 4.350 0.005 0.000 0.275 182 E C -0.132 176.529 176.600 0.101 0.000 1.002 182 E CA -0.375 56.103 56.400 0.130 0.000 0.841 182 E CB 1.130 30.900 29.700 0.117 0.000 1.109 182 E HN 0.366 nan 8.360 nan 0.000 0.394 183 E N 4.360 124.633 120.200 0.122 0.000 2.186 183 E HA 0.202 4.555 4.350 0.005 0.000 0.255 183 E C -1.155 175.453 176.600 0.014 0.000 0.881 183 E CA -0.489 55.951 56.400 0.066 0.000 0.752 183 E CB 0.544 30.297 29.700 0.089 0.000 1.176 183 E HN 0.403 nan 8.360 nan 0.000 0.421 184 L N 4.980 126.198 121.223 -0.008 0.000 2.360 184 L HA 0.342 4.685 4.340 0.005 0.000 0.276 184 L C 0.289 177.121 176.870 -0.065 0.000 1.121 184 L CA -0.458 54.359 54.840 -0.038 0.000 0.845 184 L CB 0.572 42.612 42.059 -0.032 0.000 1.143 184 L HN 0.510 nan 8.230 nan 0.000 0.452 185 V N 0.538 120.397 119.914 -0.092 0.000 3.156 185 V HA 0.524 4.648 4.120 0.005 0.000 0.311 185 V C -0.515 175.569 176.094 -0.018 0.000 1.208 185 V CA -1.115 61.141 62.300 -0.073 0.000 1.063 185 V CB 1.839 33.537 31.823 -0.209 0.000 1.098 185 V HN 0.457 nan 8.190 nan 0.000 0.452 186 F N 1.634 121.560 119.950 -0.040 0.000 2.495 186 F HA 0.632 5.163 4.527 0.005 0.000 0.365 186 F C 0.494 176.193 175.800 -0.167 0.000 1.090 186 F CA 0.697 58.654 58.000 -0.073 0.000 1.235 186 F CB 0.903 39.902 39.000 -0.001 0.000 1.119 186 F HN 0.783 nan 8.300 nan 0.000 0.562 187 S N 5.477 120.421 115.700 -1.260 0.000 2.561 187 S HA 0.201 4.674 4.470 0.005 0.000 0.303 187 S C 0.698 174.456 174.600 -1.403 0.000 1.110 187 S CA -0.646 56.957 58.200 -0.996 0.000 1.034 187 S CB 0.464 63.315 63.200 -0.580 0.000 1.010 187 S HN 0.912 nan 8.310 nan 0.000 0.482 188 H N 4.159 122.520 119.070 -1.181 0.000 2.276 188 H HA 0.017 4.576 4.556 0.005 0.000 0.301 188 H C 1.635 176.680 175.328 -0.472 0.000 1.073 188 H CA 2.835 58.427 56.048 -0.759 0.000 1.311 188 H CB -0.137 29.390 29.762 -0.393 0.000 1.379 188 H HN 1.047 nan 8.280 nan 0.000 0.494 189 G N 0.255 108.855 108.800 -0.333 0.000 2.213 189 G HA2 -0.237 3.726 3.960 0.005 0.000 0.226 189 G HA3 -0.237 3.726 3.960 0.005 0.000 0.226 189 G C 0.139 174.899 174.900 -0.233 0.000 0.992 189 G CA 0.604 45.503 45.100 -0.335 0.000 0.632 189 G HN 0.600 nan 8.290 nan 0.000 0.511 190 D N -0.404 120.036 120.400 0.066 0.000 3.256 190 D HA 0.307 4.950 4.640 0.005 0.000 0.332 190 D C -0.146 176.384 176.300 0.383 0.000 1.327 190 D CA -0.549 53.596 54.000 0.243 0.000 0.735 190 D CB -0.185 40.755 40.800 0.234 0.000 1.280 190 D HN 0.268 nan 8.370 nan 0.000 0.572 191 L N 1.528 122.893 121.223 0.238 0.000 2.433 191 L HA 0.657 5.000 4.340 0.005 0.000 0.275 191 L C 0.369 177.330 176.870 0.151 0.000 1.128 191 L CA 0.766 55.674 54.840 0.114 0.000 0.875 191 L CB 0.365 42.499 42.059 0.125 0.000 1.171 191 L HN 0.316 nan 8.230 nan 0.000 0.463 192 G N 3.375 112.263 108.800 0.146 0.000 2.655 192 G HA2 0.148 4.111 3.960 0.005 0.000 0.296 192 G HA3 0.148 4.111 3.960 0.005 0.000 0.296 192 G C -0.130 174.844 174.900 0.122 0.000 1.485 192 G CA -0.475 44.734 45.100 0.182 0.000 0.869 192 G HN 0.491 nan 8.290 nan 0.000 0.540 193 D N 0.814 121.278 120.400 0.106 0.000 2.311 193 D HA -0.164 4.479 4.640 0.005 0.000 0.212 193 D C 2.511 178.741 176.300 -0.116 0.000 0.972 193 D CA 1.641 55.618 54.000 -0.038 0.000 0.887 193 D CB 0.236 40.986 40.800 -0.083 0.000 0.915 193 D HN 0.441 nan 8.370 nan 0.000 0.497 194 S N 0.611 116.277 115.700 -0.057 0.000 2.447 194 S HA -0.068 4.405 4.470 0.005 0.000 0.233 194 S C 1.447 175.999 174.600 -0.079 0.000 1.006 194 S CA 0.552 58.706 58.200 -0.077 0.000 0.957 194 S CB 0.097 63.296 63.200 -0.002 0.000 0.773 194 S HN 0.122 nan 8.310 nan 0.000 0.507 195 N N 0.529 119.219 118.700 -0.017 0.000 2.184 195 N HA 0.396 5.139 4.740 0.005 0.000 0.206 195 N C -0.504 175.043 175.510 0.062 0.000 1.151 195 N CA 0.057 53.161 53.050 0.089 0.000 0.878 195 N CB 0.637 39.242 38.487 0.197 0.000 1.014 195 N HN 0.452 nan 8.380 nan 0.000 0.512 196 I N 0.607 121.104 120.570 -0.123 0.000 2.377 196 I HA 0.342 4.515 4.170 0.005 0.000 0.293 196 I C -0.777 175.133 176.117 -0.345 0.000 0.987 196 I CA -0.671 60.504 61.300 -0.208 0.000 1.185 196 I CB 1.086 38.973 38.000 -0.188 0.000 1.341 196 I HN -0.267 nan 8.210 nan 0.000 0.455 197 F N 5.322 125.105 119.950 -0.277 0.000 2.480 197 F HA 0.652 5.182 4.527 0.004 0.000 0.329 197 F C 0.085 175.769 175.800 -0.194 0.000 1.091 197 F CA -0.763 57.128 58.000 -0.181 0.000 0.972 197 F CB 2.009 40.922 39.000 -0.146 0.000 1.150 197 F HN 0.142 nan 8.300 nan 0.000 0.467 198 V N 0.313 120.249 119.914 0.037 0.000 3.001 198 V HA 0.748 4.871 4.120 0.005 0.000 0.314 198 V C -1.075 175.060 176.094 0.067 0.000 1.099 198 V CA -1.012 61.294 62.300 0.010 0.000 0.989 198 V CB 2.057 33.862 31.823 -0.030 0.000 1.040 198 V HN 0.789 nan 8.190 nan 0.000 0.434 199 K N 1.567 121.995 120.400 0.047 0.000 2.616 199 K HA 0.258 4.581 4.320 0.005 0.000 0.255 199 K C -1.250 175.372 176.600 0.037 0.000 0.995 199 K CA -0.305 56.011 56.287 0.049 0.000 0.860 199 K CB 1.269 33.792 32.500 0.038 0.000 1.264 199 K HN 1.023 nan 8.250 nan 0.000 0.451 200 D N 3.544 123.969 120.400 0.042 0.000 2.697 200 D HA -0.232 4.411 4.640 0.005 0.000 0.235 200 D C 0.705 177.026 176.300 0.034 0.000 1.167 200 D CA 1.855 55.875 54.000 0.033 0.000 0.656 200 D CB -0.934 39.877 40.800 0.019 0.000 1.025 200 D HN 1.118 nan 8.370 nan 0.000 0.419 201 G N -0.696 108.137 108.800 0.055 0.000 2.579 201 G HA2 -0.341 3.622 3.960 0.005 0.000 0.222 201 G HA3 -0.341 3.622 3.960 0.005 0.000 0.222 201 G C 0.432 175.332 174.900 -0.000 0.000 1.201 201 G CA 0.587 45.710 45.100 0.039 0.000 0.710 201 G HN 0.381 nan 8.290 nan 0.000 0.516 202 K N 0.991 121.389 120.400 -0.004 0.000 2.090 202 K HA 0.641 4.964 4.320 0.005 0.000 0.250 202 K C 0.563 177.137 176.600 -0.044 0.000 1.004 202 K CA -0.648 55.625 56.287 -0.022 0.000 0.919 202 K CB 1.365 33.860 32.500 -0.009 0.000 1.045 202 K HN 0.299 nan 8.250 nan 0.000 0.471 203 V N 2.190 122.067 119.914 -0.062 0.000 2.529 203 V HA -0.049 4.074 4.120 0.005 0.000 0.292 203 V C 1.332 177.377 176.094 -0.083 0.000 1.028 203 V CA 0.489 62.718 62.300 -0.118 0.000 1.074 203 V CB 0.562 32.310 31.823 -0.125 0.000 0.958 203 V HN 0.953 nan 8.190 nan 0.000 0.481 204 S N 2.141 117.783 115.700 -0.096 0.000 2.559 204 S HA 0.484 4.957 4.470 0.005 0.000 0.226 204 S C 0.567 175.126 174.600 -0.069 0.000 1.030 204 S CA 0.239 58.413 58.200 -0.045 0.000 0.956 204 S CB 0.930 64.127 63.200 -0.005 0.000 0.900 204 S HN 1.192 nan 8.310 nan 0.000 0.510 205 G N 0.370 109.076 108.800 -0.155 0.000 2.691 205 G HA2 0.552 4.515 3.960 0.005 0.000 0.298 205 G HA3 0.552 4.515 3.960 0.005 0.000 0.298 205 G C -1.857 172.920 174.900 -0.205 0.000 1.471 205 G CA -0.754 44.271 45.100 -0.124 0.000 0.912 205 G HN 0.141 nan 8.290 nan 0.000 0.553 206 F N 1.423 121.478 119.950 0.177 0.000 2.529 206 F HA 0.693 5.222 4.527 0.004 0.000 0.320 206 F C 0.732 176.670 175.800 0.230 0.000 1.118 206 F CA -0.805 57.345 58.000 0.249 0.000 0.915 206 F CB 2.150 41.327 39.000 0.294 0.000 1.161 206 F HN 0.619 nan 8.300 nan 0.000 0.445 207 I N -1.739 119.100 120.570 0.449 0.000 3.264 207 I HA 0.711 4.884 4.170 0.005 0.000 0.309 207 I C -0.705 175.635 176.117 0.372 0.000 1.099 207 I CA -1.025 60.466 61.300 0.317 0.000 0.989 207 I CB 1.742 39.876 38.000 0.223 0.000 1.250 207 I HN 0.488 nan 8.210 nan 0.000 0.478 208 D N 1.083 121.614 120.400 0.219 0.000 2.990 208 D HA -0.142 4.501 4.640 0.005 0.000 0.245 208 D C -0.230 176.086 176.300 0.027 0.000 1.120 208 D CA 0.672 54.761 54.000 0.148 0.000 0.838 208 D CB -0.580 40.334 40.800 0.189 0.000 1.000 208 D HN 0.640 nan 8.370 nan 0.000 0.420 209 L N 0.093 121.294 121.223 -0.036 0.000 2.728 209 L HA 0.315 4.659 4.340 0.005 0.000 0.238 209 L C 2.452 179.188 176.870 -0.223 0.000 1.143 209 L CA 0.307 55.050 54.840 -0.162 0.000 0.937 209 L CB 0.439 42.498 42.059 -0.000 0.000 1.225 209 L HN 0.347 nan 8.230 nan 0.000 0.507 210 G N 0.541 109.214 108.800 -0.212 0.000 2.422 210 G HA2 -0.225 3.739 3.960 0.005 0.000 0.218 210 G HA3 -0.225 3.739 3.960 0.005 0.000 0.218 210 G C 1.581 176.263 174.900 -0.364 0.000 1.146 210 G CA 0.319 45.261 45.100 -0.263 0.000 0.769 210 G HN 0.303 nan 8.290 nan 0.000 0.547 211 R N 0.728 120.993 120.500 -0.391 0.000 2.319 211 R HA 0.169 4.512 4.340 0.005 0.000 0.204 211 R C 1.098 177.120 176.300 -0.463 0.000 0.954 211 R CA 0.284 56.132 56.100 -0.420 0.000 1.066 211 R CB 0.162 30.229 30.300 -0.388 0.000 0.991 211 R HN 0.416 nan 8.270 nan 0.000 0.486 212 S N -0.746 114.678 115.700 -0.460 0.000 2.617 212 S HA 0.734 5.207 4.470 0.005 0.000 0.269 212 S C 0.598 174.964 174.600 -0.389 0.000 1.292 212 S CA 0.003 57.894 58.200 -0.516 0.000 1.010 212 S CB 1.926 64.867 63.200 -0.432 0.000 0.944 212 S HN 0.306 nan 8.310 nan 0.000 0.536 213 G N 1.317 109.815 108.800 -0.502 0.000 2.373 213 G HA2 0.170 4.133 3.960 0.005 0.000 0.250 213 G HA3 0.170 4.133 3.960 0.005 0.000 0.250 213 G C -1.502 173.193 174.900 -0.342 0.000 1.304 213 G CA -1.200 43.719 45.100 -0.302 0.000 0.948 213 G HN 0.786 nan 8.290 nan 0.000 0.474 214 R N 0.467 120.834 120.500 -0.221 0.000 2.389 214 R HA 0.614 4.957 4.340 0.005 0.000 0.295 214 R C 0.161 176.333 176.300 -0.213 0.000 1.075 214 R CA 0.774 56.769 56.100 -0.175 0.000 1.005 214 R CB 0.968 31.194 30.300 -0.122 0.000 0.987 214 R HN 1.202 nan 8.270 nan 0.000 0.452 215 A N 2.144 124.836 122.820 -0.212 0.000 2.564 215 A HA 0.193 4.516 4.320 0.005 0.000 0.291 215 A C -1.580 175.920 177.584 -0.139 0.000 1.102 215 A CA -0.896 51.015 52.037 -0.210 0.000 0.660 215 A CB 1.312 20.095 19.000 -0.362 0.000 1.283 215 A HN 0.598 nan 8.150 nan 0.000 0.430 216 D N 0.625 120.972 120.400 -0.088 0.000 2.458 216 D HA 0.112 4.755 4.640 0.005 0.000 0.243 216 D C 1.495 177.776 176.300 -0.032 0.000 1.146 216 D CA 0.512 54.519 54.000 0.012 0.000 0.877 216 D CB 1.018 41.916 40.800 0.163 0.000 1.176 216 D HN 0.583 nan 8.370 nan 0.000 0.461 217 K N 2.735 123.111 120.400 -0.041 0.000 2.152 217 K HA -0.186 4.137 4.320 0.005 0.000 0.206 217 K C 1.358 177.873 176.600 -0.142 0.000 1.048 217 K CA 1.066 57.268 56.287 -0.142 0.000 0.933 217 K CB -0.331 31.981 32.500 -0.313 0.000 0.721 217 K HN 0.485 nan 8.250 nan 0.000 0.447 218 W N 0.238 121.598 121.300 0.099 0.000 2.825 218 W HA 0.014 4.677 4.660 0.004 0.000 0.243 218 W C 1.820 178.367 176.519 0.046 0.000 1.293 218 W CA -0.023 57.423 57.345 0.168 0.000 1.403 218 W CB -0.265 29.390 29.460 0.326 0.000 1.134 218 W HN 0.131 nan 8.180 nan 0.000 0.666 219 Y N 1.594 121.774 120.300 -0.200 0.000 2.109 219 Y HA -0.266 4.286 4.550 0.004 0.000 0.285 219 Y C 2.165 178.017 175.900 -0.080 0.000 1.131 219 Y CA 2.163 60.058 58.100 -0.341 0.000 1.121 219 Y CB -0.471 37.668 38.460 -0.535 0.000 0.987 219 Y HN -0.221 nan 8.280 nan 0.000 0.495 220 D N 0.105 120.509 120.400 0.007 0.000 2.144 220 D HA -0.175 4.468 4.640 0.005 0.000 0.199 220 D C 2.302 178.659 176.300 0.095 0.000 0.984 220 D CA 1.628 55.623 54.000 -0.009 0.000 0.834 220 D CB -0.282 40.595 40.800 0.127 0.000 0.955 220 D HN 0.440 nan 8.370 nan 0.000 0.465 221 I N 1.088 121.750 120.570 0.154 0.000 2.252 221 I HA -0.241 3.932 4.170 0.005 0.000 0.245 221 I C 2.463 178.776 176.117 0.327 0.000 1.102 221 I CA 0.940 62.397 61.300 0.262 0.000 1.385 221 I CB -0.163 37.957 38.000 0.199 0.000 1.064 221 I HN -0.084 nan 8.210 nan 0.000 0.414 222 A N 0.455 123.492 122.820 0.362 0.000 1.940 222 A HA -0.237 4.086 4.320 0.005 0.000 0.219 222 A C 2.209 179.921 177.584 0.214 0.000 1.176 222 A CA 1.551 53.795 52.037 0.345 0.000 0.631 222 A CB -1.079 18.155 19.000 0.390 0.000 0.814 222 A HN 0.388 nan 8.150 nan 0.000 0.446 223 F N -0.577 119.306 119.950 -0.111 0.000 2.146 223 F HA -0.248 4.282 4.527 0.004 0.000 0.298 223 F C 2.654 178.307 175.800 -0.245 0.000 1.096 223 F CA 1.169 59.063 58.000 -0.175 0.000 1.275 223 F CB -0.213 38.668 39.000 -0.198 0.000 1.008 223 F HN 0.275 nan 8.300 nan 0.000 0.480 224 C N -0.864 118.352 119.300 -0.141 0.000 2.440 224 C HA -0.111 4.352 4.460 0.005 0.000 0.278 224 C C 2.755 177.481 174.990 -0.440 0.000 1.295 224 C CA 0.550 59.210 59.018 -0.597 0.000 1.738 224 C CB -0.916 26.294 27.740 -0.883 0.000 1.987 224 C HN 0.275 nan 8.230 nan 0.000 0.492 225 V N 0.899 120.734 119.914 -0.131 0.000 2.358 225 V HA -0.192 3.931 4.120 0.005 0.000 0.246 225 V C 2.773 178.895 176.094 0.047 0.000 1.047 225 V CA 1.785 64.122 62.300 0.062 0.000 1.035 225 V CB -0.753 31.297 31.823 0.379 0.000 0.658 225 V HN 0.486 nan 8.190 nan 0.000 0.452 226 R N 0.177 120.681 120.500 0.006 0.000 2.073 226 R HA -0.174 4.169 4.340 0.005 0.000 0.234 226 R C 2.704 178.971 176.300 -0.055 0.000 1.134 226 R CA 1.999 58.083 56.100 -0.027 0.000 0.952 226 R CB -0.521 29.710 30.300 -0.116 0.000 0.850 226 R HN 0.560 nan 8.270 nan 0.000 0.433 227 S N 0.372 116.007 115.700 -0.109 0.000 2.368 227 S HA -0.094 4.379 4.470 0.005 0.000 0.224 227 S C 2.136 176.723 174.600 -0.022 0.000 1.029 227 S CA 1.049 59.202 58.200 -0.077 0.000 0.988 227 S CB -0.255 62.881 63.200 -0.107 0.000 0.838 227 S HN 0.364 nan 8.310 nan 0.000 0.462 228 I N 1.011 121.559 120.570 -0.037 0.000 2.264 228 I HA -0.182 3.991 4.170 0.005 0.000 0.248 228 I C 3.019 179.160 176.117 0.039 0.000 1.111 228 I CA 1.401 62.706 61.300 0.008 0.000 1.382 228 I CB -0.278 37.719 38.000 -0.005 0.000 1.060 228 I HN 0.291 nan 8.210 nan 0.000 0.418 229 R N 0.656 121.183 120.500 0.045 0.000 2.073 229 R HA -0.119 4.224 4.340 0.005 0.000 0.229 229 R C 2.008 178.330 176.300 0.036 0.000 1.120 229 R CA 1.448 57.585 56.100 0.062 0.000 0.967 229 R CB -0.093 30.249 30.300 0.070 0.000 0.862 229 R HN 0.517 nan 8.270 nan 0.000 0.436 230 E N -0.404 119.804 120.200 0.013 0.000 2.474 230 E HA -0.033 4.320 4.350 0.005 0.000 0.194 230 E C 0.063 176.663 176.600 0.000 0.000 1.041 230 E CA 0.498 56.900 56.400 0.004 0.000 0.874 230 E CB 0.426 30.121 29.700 -0.008 0.000 0.914 230 E HN 0.307 nan 8.360 nan 0.000 0.498 231 D N 0.285 120.685 120.400 -0.001 0.000 2.469 231 D HA 0.262 4.905 4.640 0.005 0.000 0.213 231 D C 1.531 177.817 176.300 -0.023 0.000 1.135 231 D CA 0.066 54.060 54.000 -0.010 0.000 0.834 231 D CB 0.867 41.662 40.800 -0.009 0.000 1.009 231 D HN 0.258 nan 8.370 nan 0.000 0.507 232 I N -0.837 119.724 120.570 -0.015 0.000 4.399 232 I HA 0.149 4.322 4.170 0.005 0.000 0.301 232 I C 0.903 177.057 176.117 0.061 0.000 1.198 232 I CA 0.273 61.551 61.300 -0.037 0.000 1.315 232 I CB 0.984 38.889 38.000 -0.159 0.000 1.452 232 I HN -0.032 nan 8.210 nan 0.000 0.457 233 G N 2.773 111.628 108.800 0.093 0.000 2.291 233 G HA2 -0.221 3.742 3.960 0.005 0.000 0.271 233 G HA3 -0.221 3.742 3.960 0.005 0.000 0.271 233 G C -0.316 174.670 174.900 0.143 0.000 1.099 233 G CA 0.046 45.206 45.100 0.101 0.000 0.919 233 G HN 0.459 nan 8.290 nan 0.000 0.496 234 E N -1.489 118.835 120.200 0.206 0.000 2.406 234 E HA 0.376 4.729 4.350 0.005 0.000 0.297 234 E C 0.589 177.282 176.600 0.155 0.000 0.917 234 E CA -0.755 55.749 56.400 0.173 0.000 0.795 234 E CB 1.044 30.866 29.700 0.204 0.000 1.285 234 E HN 0.028 nan 8.360 nan 0.000 0.400 235 E N 1.962 122.211 120.200 0.082 0.000 2.204 235 E HA -0.229 4.124 4.350 0.005 0.000 0.195 235 E C 1.634 178.304 176.600 0.117 0.000 0.990 235 E CA 1.617 58.077 56.400 0.100 0.000 0.821 235 E CB 0.214 29.937 29.700 0.038 0.000 0.750 235 E HN 0.586 nan 8.360 nan 0.000 0.477 236 Q N -1.110 118.695 119.800 0.009 0.000 2.297 236 Q HA -0.173 4.170 4.340 0.005 0.000 0.204 236 Q C 1.509 177.507 176.000 -0.004 0.000 0.962 236 Q CA 1.092 56.874 55.803 -0.034 0.000 0.879 236 Q CB -0.502 28.138 28.738 -0.163 0.000 0.947 236 Q HN 0.474 nan 8.270 nan 0.000 0.462 237 Y N 0.764 121.142 120.300 0.129 0.000 2.242 237 Y HA -0.139 4.415 4.550 0.005 0.000 0.291 237 Y C 2.487 178.507 175.900 0.200 0.000 1.137 237 Y CA 0.868 59.048 58.100 0.133 0.000 1.181 237 Y CB 0.290 38.805 38.460 0.092 0.000 0.989 237 Y HN -0.045 nan 8.280 nan 0.000 0.527 238 V N -0.315 119.838 119.914 0.398 0.000 2.427 238 V HA -0.220 3.903 4.120 0.005 0.000 0.248 238 V C 1.917 178.359 176.094 0.580 0.000 1.051 238 V CA 1.744 64.333 62.300 0.483 0.000 1.048 238 V CB -0.363 31.777 31.823 0.527 0.000 0.666 238 V HN 0.262 nan 8.190 nan 0.000 0.456 239 E N -0.040 120.427 120.200 0.446 0.000 2.152 239 E HA -0.138 4.215 4.350 0.005 0.000 0.192 239 E C 1.869 178.662 176.600 0.322 0.000 0.983 239 E CA 0.701 57.346 56.400 0.407 0.000 0.818 239 E CB -0.446 29.414 29.700 0.267 0.000 0.758 239 E HN 0.463 nan 8.360 nan 0.000 0.467 240 L N -0.015 121.369 121.223 0.268 0.000 2.046 240 L HA -0.114 4.229 4.340 0.005 0.000 0.208 240 L C 2.040 179.046 176.870 0.227 0.000 1.077 240 L CA 1.550 56.523 54.840 0.221 0.000 0.747 240 L CB -0.723 41.474 42.059 0.230 0.000 0.896 240 L HN 0.147 nan 8.230 nan 0.000 0.432 241 F N 0.144 120.144 119.950 0.084 0.000 2.087 241 F HA -0.297 4.233 4.527 0.005 0.000 0.299 241 F C 1.996 177.681 175.800 -0.192 0.000 1.100 241 F CA 1.905 59.854 58.000 -0.084 0.000 1.226 241 F CB -0.869 38.022 39.000 -0.183 0.000 0.983 241 F HN 0.145 nan 8.300 nan 0.000 0.479 242 F N 0.492 120.405 119.950 -0.063 0.000 2.259 242 F HA -0.129 4.401 4.527 0.005 0.000 0.298 242 F C 2.335 178.070 175.800 -0.109 0.000 1.088 242 F CA 1.168 59.051 58.000 -0.195 0.000 1.358 242 F CB -0.631 38.336 39.000 -0.054 0.000 1.040 242 F HN -0.058 nan 8.300 nan 0.000 0.505 243 D N 0.265 120.742 120.400 0.128 0.000 2.123 243 D HA -0.148 4.495 4.640 0.005 0.000 0.196 243 D C 2.342 178.646 176.300 0.007 0.000 0.992 243 D CA 1.032 55.076 54.000 0.073 0.000 0.833 243 D CB -0.357 40.496 40.800 0.089 0.000 0.954 243 D HN 0.098 nan 8.370 nan 0.000 0.455 244 L N 0.637 121.846 121.223 -0.024 0.000 2.046 244 L HA -0.099 4.244 4.340 0.005 0.000 0.208 244 L C 2.456 179.245 176.870 -0.136 0.000 1.077 244 L CA 1.122 55.926 54.840 -0.061 0.000 0.747 244 L CB -1.067 40.971 42.059 -0.034 0.000 0.896 244 L HN 0.106 nan 8.230 nan 0.000 0.432 245 L N -0.908 120.164 121.223 -0.252 0.000 2.291 245 L HA 0.001 4.344 4.340 0.005 0.000 0.214 245 L C 1.504 178.291 176.870 -0.139 0.000 1.120 245 L CA 0.750 55.420 54.840 -0.283 0.000 0.799 245 L CB -0.617 41.154 42.059 -0.479 0.000 0.925 245 L HN 0.553 nan 8.230 nan 0.000 0.446 246 G N 1.412 110.173 108.800 -0.066 0.000 2.160 246 G HA2 -0.297 3.667 3.960 0.005 0.000 0.251 246 G HA3 -0.297 3.667 3.960 0.005 0.000 0.251 246 G C 0.132 175.037 174.900 0.008 0.000 1.008 246 G CA 0.691 45.781 45.100 -0.017 0.000 0.724 246 G HN 0.511 nan 8.290 nan 0.000 0.514 247 I N -4.450 116.142 120.570 0.036 0.000 3.042 247 I HA 0.826 4.999 4.170 0.005 0.000 0.310 247 I C -0.103 176.076 176.117 0.103 0.000 1.117 247 I CA -1.785 59.560 61.300 0.074 0.000 1.003 247 I CB 1.573 39.612 38.000 0.064 0.000 1.228 247 I HN -0.112 nan 8.210 nan 0.000 0.443 248 K N 2.777 123.204 120.400 0.045 0.000 2.144 248 K HA 0.458 4.781 4.320 0.005 0.000 0.270 248 K C -2.391 174.055 176.600 -0.257 0.000 1.005 248 K CA -1.505 54.733 56.287 -0.081 0.000 0.932 248 K CB 0.778 33.248 32.500 -0.050 0.000 1.021 248 K HN 0.480 nan 8.250 nan 0.000 0.462 249 P HA -0.009 nan 4.420 nan 0.000 0.271 249 P C -1.020 175.731 177.300 -0.915 0.000 1.216 249 P CA -0.009 62.326 63.100 -1.275 0.000 0.776 249 P CB 0.631 31.023 31.700 -2.179 0.000 0.881 250 D N 2.258 122.062 120.400 -0.993 0.000 2.472 250 D HA 0.127 4.770 4.640 0.005 0.000 0.234 250 D C 0.360 176.216 176.300 -0.741 0.000 1.088 250 D CA -0.493 52.972 54.000 -0.892 0.000 0.882 250 D CB 0.062 40.152 40.800 -1.182 0.000 1.037 250 D HN 0.288 nan 8.370 nan 0.000 0.520 251 W N 2.068 123.234 121.300 -0.224 0.000 2.519 251 W HA 0.022 4.685 4.660 0.004 0.000 0.266 251 W C 2.140 178.608 176.519 -0.085 0.000 1.253 251 W CA -0.120 57.163 57.345 -0.103 0.000 1.274 251 W CB 0.343 29.768 29.460 -0.059 0.000 1.114 251 W HN 0.481 nan 8.180 nan 0.000 0.596 252 E N 0.903 121.121 120.200 0.030 0.000 2.046 252 E HA -0.207 4.146 4.350 0.005 0.000 0.190 252 E C 1.882 178.454 176.600 -0.048 0.000 0.982 252 E CA 1.114 57.508 56.400 -0.010 0.000 0.800 252 E CB 0.124 29.777 29.700 -0.079 0.000 0.756 252 E HN 0.012 nan 8.360 nan 0.000 0.449 253 K N 0.489 120.761 120.400 -0.212 0.000 2.025 253 K HA -0.072 4.251 4.320 0.005 0.000 0.207 253 K C 1.952 178.630 176.600 0.131 0.000 1.049 253 K CA 1.019 57.192 56.287 -0.189 0.000 0.933 253 K CB -0.165 31.931 32.500 -0.673 0.000 0.714 253 K HN 0.158 nan 8.250 nan 0.000 0.438 254 I N 0.615 121.261 120.570 0.128 0.000 2.179 254 I HA -0.311 3.862 4.170 0.005 0.000 0.242 254 I C 2.195 178.496 176.117 0.306 0.000 1.088 254 I CA 1.151 62.656 61.300 0.341 0.000 1.357 254 I CB -0.247 37.965 38.000 0.354 0.000 1.051 254 I HN 0.087 nan 8.210 nan 0.000 0.409 255 K N 0.959 121.508 120.400 0.248 0.000 2.044 255 K HA -0.288 4.035 4.320 0.005 0.000 0.210 255 K C 2.191 178.892 176.600 0.168 0.000 1.049 255 K CA 1.887 58.289 56.287 0.192 0.000 0.927 255 K CB -0.938 31.659 32.500 0.161 0.000 0.713 255 K HN 0.297 nan 8.250 nan 0.000 0.443 256 Y N -0.134 120.175 120.300 0.015 0.000 2.128 256 Y HA -0.265 4.289 4.550 0.006 0.000 0.284 256 Y C 1.703 177.597 175.900 -0.010 0.000 1.154 256 Y CA 2.206 60.271 58.100 -0.058 0.000 1.149 256 Y CB -0.398 37.882 38.460 -0.300 0.000 0.976 256 Y HN 0.211 nan 8.280 nan 0.000 0.505 257 Y N -1.409 119.056 120.300 0.276 0.000 2.457 257 Y HA -0.156 4.397 4.550 0.004 0.000 0.292 257 Y C 2.217 178.138 175.900 0.035 0.000 1.125 257 Y CA 0.141 58.358 58.100 0.195 0.000 1.254 257 Y CB -0.016 38.618 38.460 0.291 0.000 1.012 257 Y HN 0.108 nan 8.280 nan 0.000 0.555 258 I N -0.060 120.599 120.570 0.148 0.000 2.133 258 I HA -0.290 3.883 4.170 0.005 0.000 0.238 258 I C 2.304 178.373 176.117 -0.080 0.000 1.074 258 I CA 1.382 62.689 61.300 0.012 0.000 1.342 258 I CB -1.344 36.678 38.000 0.037 0.000 1.053 258 I HN 0.280 nan 8.210 nan 0.000 0.404 259 L N 0.165 121.342 121.223 -0.076 0.000 2.010 259 L HA -0.306 4.037 4.340 0.005 0.000 0.219 259 L C 2.729 179.354 176.870 -0.408 0.000 1.077 259 L CA 1.673 56.419 54.840 -0.156 0.000 0.773 259 L CB -0.733 41.321 42.059 -0.009 0.000 0.892 259 L HN 0.302 nan 8.230 nan 0.000 0.436 260 L N -0.004 120.922 121.223 -0.496 0.000 1.990 260 L HA -0.325 4.018 4.340 0.005 0.000 0.213 260 L C 2.107 178.714 176.870 -0.438 0.000 1.072 260 L CA 2.361 56.768 54.840 -0.721 0.000 0.755 260 L CB -0.296 41.596 42.059 -0.278 0.000 0.889 260 L HN 0.363 nan 8.230 nan 0.000 0.432 261 D N -0.959 119.318 120.400 -0.205 0.000 2.277 261 D HA -0.187 4.456 4.640 0.005 0.000 0.208 261 D C 1.646 177.683 176.300 -0.438 0.000 0.962 261 D CA 0.449 54.369 54.000 -0.133 0.000 0.865 261 D CB 0.224 41.033 40.800 0.014 0.000 0.939 261 D HN 0.180 nan 8.370 nan 0.000 0.510 262 E N -0.516 119.351 120.200 -0.554 0.000 2.463 262 E HA 0.152 4.505 4.350 0.005 0.000 0.191 262 E C -0.207 175.643 176.600 -1.251 0.000 1.083 262 E CA -0.004 55.872 56.400 -0.872 0.000 0.872 262 E CB 0.024 29.545 29.700 -0.298 0.000 0.966 262 E HN 0.361 nan 8.360 nan 0.000 0.491 263 L N 1.980 122.577 121.223 -1.043 0.000 2.356 263 L HA 0.245 4.588 4.340 0.005 0.000 0.282 263 L C -0.461 176.043 176.870 -0.610 0.000 1.132 263 L CA -0.342 54.086 54.840 -0.687 0.000 0.923 263 L CB -0.233 41.528 42.059 -0.496 0.000 1.278 263 L HN -0.029 nan 8.230 nan 0.000 0.436 264 F N 0.000 119.915 119.950 -0.058 0.000 2.286 264 F HA 0.000 4.529 4.527 0.003 0.000 0.279 264 F CA 0.000 57.978 58.000 -0.036 0.000 1.383 264 F CB 0.000 38.982 39.000 -0.030 0.000 1.145 264 F HN 0.000 nan 8.300 nan 0.000 0.574