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 1vln_1_H DATA FIRST_RESID 1 DATA SEQUENCE ADTIVAVELD TYPNTDIGDP SYPHIGIDIK SVRSKKTAKW NMQNGKVGTA DATA SEQUENCE HIIYNSVDKR LSAVVSYPNA DSATVSYDVD LDNVLPEWVR VGLSASTGLY DATA SEQUENCE KETNTILSWS FTSKLKSNST HETNALHFMF NQFSKDQKDL ILQGDATTGT DATA SEQUENCE DGNLELTRVS SNGSPQGSSV GRALFYAPVH IWESSAVVAS FEATFTFLIK DATA SEQUENCE SPDSHPADGI AFFISNIDSS IPSGSTGRLL GLFPDAN 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.588 177.584 0.006 0.000 1.274 1 A CA 0.000 52.040 52.037 0.005 0.000 0.836 1 A CB 0.000 19.010 19.000 0.016 0.000 0.831 2 D N 1.046 121.440 120.400 -0.011 0.000 2.357 2 D HA 0.499 5.139 4.640 -0.001 0.000 0.242 2 D C -0.101 176.204 176.300 0.009 0.000 1.153 2 D CA 0.720 54.711 54.000 -0.015 0.000 0.918 2 D CB 0.890 41.652 40.800 -0.063 0.000 1.181 2 D HN 0.376 nan 8.370 nan 0.000 0.435 3 T N 1.826 116.395 114.554 0.026 0.000 2.770 3 T HA 0.456 4.805 4.350 -0.001 0.000 0.283 3 T C -0.068 174.662 174.700 0.049 0.000 0.988 3 T CA -0.610 61.523 62.100 0.055 0.000 0.957 3 T CB 0.590 69.504 68.868 0.075 0.000 0.930 3 T HN 0.110 nan 8.240 nan 0.000 0.443 4 I N 3.357 123.965 120.570 0.062 0.000 2.569 4 I HA 0.587 4.756 4.170 -0.001 0.000 0.296 4 I C -0.534 175.660 176.117 0.129 0.000 1.028 4 I CA -1.016 60.315 61.300 0.052 0.000 1.082 4 I CB 2.028 39.951 38.000 -0.128 0.000 1.264 4 I HN 0.292 nan 8.210 nan 0.000 0.429 5 V N 4.316 124.302 119.914 0.120 0.000 2.569 5 V HA 0.844 4.964 4.120 -0.001 0.000 0.301 5 V C -0.204 175.979 176.094 0.148 0.000 1.044 5 V CA -0.359 62.025 62.300 0.139 0.000 0.874 5 V CB 1.822 33.712 31.823 0.112 0.000 1.002 5 V HN 0.971 nan 8.190 nan 0.000 0.424 6 A N 4.254 127.188 122.820 0.190 0.000 2.594 6 A HA 0.946 5.265 4.320 -0.001 0.000 0.291 6 A C -1.569 176.149 177.584 0.223 0.000 1.105 6 A CA -0.624 51.536 52.037 0.205 0.000 0.694 6 A CB 2.322 21.433 19.000 0.185 0.000 1.291 6 A HN 0.651 nan 8.150 nan 0.000 0.410 7 V N 2.169 122.239 119.914 0.260 0.000 2.376 7 V HA 0.380 4.499 4.120 -0.001 0.000 0.287 7 V C -0.236 175.951 176.094 0.154 0.000 1.015 7 V CA -0.388 62.038 62.300 0.211 0.000 0.834 7 V CB 1.117 33.094 31.823 0.257 0.000 1.001 7 V HN 0.988 nan 8.190 nan 0.000 0.428 8 E N 5.253 125.505 120.200 0.087 0.000 2.242 8 E HA 0.664 5.014 4.350 -0.001 0.000 0.275 8 E C -1.347 175.201 176.600 -0.086 0.000 1.002 8 E CA -0.962 55.456 56.400 0.031 0.000 0.841 8 E CB 1.889 31.622 29.700 0.054 0.000 1.109 8 E HN 0.337 nan 8.360 nan 0.000 0.394 9 L N 2.912 124.046 121.223 -0.148 0.000 2.387 9 L HA 0.243 4.582 4.340 -0.001 0.000 0.259 9 L C -0.735 176.129 176.870 -0.010 0.000 1.050 9 L CA -0.338 54.292 54.840 -0.350 0.000 0.922 9 L CB 0.783 42.475 42.059 -0.611 0.000 1.280 9 L HN 0.604 nan 8.230 nan 0.000 0.449 10 D N 0.730 121.114 120.400 -0.026 0.000 2.316 10 D HA 0.156 4.796 4.640 -0.001 0.000 0.245 10 D C 1.223 177.596 176.300 0.120 0.000 1.171 10 D CA 0.133 54.108 54.000 -0.042 0.000 0.856 10 D CB 1.455 42.013 40.800 -0.403 0.000 1.090 10 D HN 0.600 nan 8.370 nan 0.000 0.476 11 T N 1.156 115.820 114.554 0.184 0.000 3.035 11 T HA -0.021 4.329 4.350 -0.001 0.000 0.259 11 T C 0.730 175.499 174.700 0.114 0.000 1.078 11 T CA 0.278 62.459 62.100 0.135 0.000 1.132 11 T CB -0.043 68.897 68.868 0.120 0.000 0.900 11 T HN 0.341 nan 8.240 nan 0.000 0.480 12 Y N 3.088 123.404 120.300 0.027 0.000 2.335 12 Y HA 0.513 5.062 4.550 -0.001 0.000 0.338 12 Y C -3.021 172.925 175.900 0.078 0.000 0.977 12 Y CA -3.270 54.841 58.100 0.018 0.000 1.114 12 Y CB 1.915 40.402 38.460 0.045 0.000 1.182 12 Y HN -0.054 nan 8.280 nan 0.000 0.463 13 P HA 0.194 nan 4.420 nan 0.000 0.277 13 P C -1.375 175.727 177.300 -0.331 0.000 1.354 13 P CA 0.075 62.998 63.100 -0.295 0.000 0.891 13 P CB 0.082 31.604 31.700 -0.296 0.000 1.058 14 N N 1.202 119.874 118.700 -0.048 0.000 3.229 14 N HA 0.039 4.778 4.740 -0.001 0.000 0.275 14 N C 1.316 176.820 175.510 -0.010 0.000 1.225 14 N CA -0.189 52.891 53.050 0.050 0.000 1.119 14 N CB 0.088 38.667 38.487 0.152 0.000 1.392 14 N HN 0.345 nan 8.380 nan 0.000 0.520 15 T N -2.271 112.246 114.554 -0.061 0.000 2.849 15 T HA -0.261 4.088 4.350 -0.001 0.000 0.270 15 T C 1.466 176.141 174.700 -0.041 0.000 1.066 15 T CA 1.301 63.356 62.100 -0.076 0.000 1.130 15 T CB -0.153 68.660 68.868 -0.091 0.000 0.864 15 T HN 0.470 nan 8.240 nan 0.000 0.481 16 D N 2.439 122.834 120.400 -0.009 0.000 2.350 16 D HA -0.104 4.535 4.640 -0.001 0.000 0.216 16 D C 1.556 177.852 176.300 -0.007 0.000 0.968 16 D CA 0.786 54.786 54.000 -0.001 0.000 0.894 16 D CB -0.396 40.416 40.800 0.020 0.000 0.909 16 D HN 0.801 nan 8.370 nan 0.000 0.520 17 I N -5.647 114.917 120.570 -0.011 0.000 3.966 17 I HA 0.587 4.756 4.170 -0.001 0.000 0.324 17 I C 1.124 177.215 176.117 -0.043 0.000 1.517 17 I CA -0.254 61.034 61.300 -0.021 0.000 1.117 17 I CB 1.078 39.073 38.000 -0.009 0.000 1.190 17 I HN 0.012 nan 8.210 nan 0.000 0.466 18 G N 0.528 109.295 108.800 -0.056 0.000 2.201 18 G HA2 -0.219 3.740 3.960 -0.001 0.000 0.212 18 G HA3 -0.219 3.740 3.960 -0.001 0.000 0.212 18 G C -0.250 174.578 174.900 -0.119 0.000 0.994 18 G CA -0.115 44.937 45.100 -0.080 0.000 0.644 18 G HN 0.419 nan 8.290 nan 0.000 0.508 19 D N 2.132 122.465 120.400 -0.112 0.000 2.414 19 D HA 0.480 5.119 4.640 -0.001 0.000 0.242 19 D C -1.707 174.391 176.300 -0.336 0.000 1.129 19 D CA -0.828 53.057 54.000 -0.191 0.000 0.885 19 D CB 1.041 41.813 40.800 -0.048 0.000 1.198 19 D HN 0.129 nan 8.370 nan 0.000 0.437 20 P HA 0.060 nan 4.420 nan 0.000 0.273 20 P C 0.002 176.894 177.300 -0.681 0.000 1.250 20 P CA -0.183 62.469 63.100 -0.747 0.000 0.793 20 P CB 0.461 31.463 31.700 -1.163 0.000 1.011 21 S N -0.392 114.910 115.700 -0.663 0.000 2.859 21 S HA 0.201 4.671 4.470 -0.001 0.000 0.245 21 S C -0.277 174.188 174.600 -0.225 0.000 1.008 21 S CA -0.111 57.877 58.200 -0.353 0.000 1.089 21 S CB -1.386 61.709 63.200 -0.175 0.000 0.798 21 S HN 0.441 nan 8.310 nan 0.000 0.477 22 Y N -3.347 116.942 120.300 -0.018 0.000 2.689 22 Y HA 0.715 5.265 4.550 -0.001 0.000 0.333 22 Y C -3.440 172.570 175.900 0.184 0.000 1.208 22 Y CA -3.368 54.748 58.100 0.028 0.000 1.055 22 Y CB -0.211 38.265 38.460 0.026 0.000 1.304 22 Y HN -0.175 nan 8.280 nan 0.000 0.455 23 P HA 0.184 nan 4.420 nan 0.000 0.271 23 P C -0.848 176.821 177.300 0.615 0.000 1.218 23 P CA 0.876 64.182 63.100 0.343 0.000 0.780 23 P CB 0.848 32.566 31.700 0.030 0.000 0.901 24 H N 0.744 120.116 119.070 0.504 0.000 2.948 24 H HA 0.563 5.119 4.556 -0.001 0.000 0.315 24 H C -0.697 174.839 175.328 0.346 0.000 1.360 24 H CA -1.109 55.227 56.048 0.481 0.000 1.125 24 H CB 0.669 30.654 29.762 0.372 0.000 1.844 24 H HN 0.388 nan 8.280 nan 0.000 0.529 25 I N -0.831 119.879 120.570 0.233 0.000 2.530 25 I HA 0.880 5.050 4.170 -0.001 0.000 0.297 25 I C -0.187 176.009 176.117 0.133 0.000 1.011 25 I CA -0.783 60.521 61.300 0.007 0.000 1.107 25 I CB 2.185 40.099 38.000 -0.144 0.000 1.285 25 I HN 0.797 nan 8.210 nan 0.000 0.436 26 G N 5.674 114.528 108.800 0.090 0.000 2.690 26 G HA2 0.625 4.585 3.960 -0.001 0.000 0.291 26 G HA3 0.625 4.585 3.960 -0.001 0.000 0.291 26 G C -1.271 173.677 174.900 0.079 0.000 1.403 26 G CA -0.717 44.452 45.100 0.115 0.000 0.864 26 G HN 0.488 nan 8.290 nan 0.000 0.480 27 I N 1.760 122.356 120.570 0.043 0.000 2.330 27 I HA 0.317 4.486 4.170 -0.001 0.000 0.289 27 I C -1.093 175.002 176.117 -0.036 0.000 1.001 27 I CA -0.721 60.595 61.300 0.026 0.000 1.193 27 I CB 1.337 39.328 38.000 -0.016 0.000 1.345 27 I HN 0.266 nan 8.210 nan 0.000 0.461 28 D N 7.200 127.623 120.400 0.038 0.000 2.381 28 D HA 0.441 5.080 4.640 -0.001 0.000 0.235 28 D C -0.344 175.999 176.300 0.072 0.000 1.068 28 D CA -0.192 53.824 54.000 0.026 0.000 0.832 28 D CB 2.285 43.162 40.800 0.127 0.000 1.101 28 D HN 0.156 nan 8.370 nan 0.000 0.515 29 I N 2.647 123.221 120.570 0.007 0.000 2.359 29 I HA 0.130 4.299 4.170 -0.001 0.000 0.284 29 I C 1.000 177.157 176.117 0.067 0.000 1.018 29 I CA -0.362 60.975 61.300 0.062 0.000 1.173 29 I CB 0.760 38.793 38.000 0.055 0.000 1.326 29 I HN 0.277 nan 8.210 nan 0.000 0.462 30 K N 1.407 121.897 120.400 0.149 0.000 3.495 30 K HA -0.222 4.097 4.320 -0.001 0.000 0.315 30 K C 0.405 177.069 176.600 0.105 0.000 1.301 30 K CA 1.288 57.677 56.287 0.170 0.000 0.985 30 K CB -1.045 31.514 32.500 0.098 0.000 1.244 30 K HN 0.598 nan 8.250 nan 0.000 0.433 31 S N -0.827 114.801 115.700 -0.121 0.000 2.579 31 S HA 0.394 4.863 4.470 -0.001 0.000 0.272 31 S C 0.273 174.286 174.600 -0.979 0.000 1.141 31 S CA -0.272 57.617 58.200 -0.519 0.000 0.843 31 S CB 2.475 65.513 63.200 -0.271 0.000 1.122 31 S HN 0.034 nan 8.310 nan 0.000 0.468 32 V N 3.102 122.254 119.914 -1.269 0.000 3.041 32 V HA 0.220 4.340 4.120 -0.001 0.000 0.260 32 V C 0.816 176.691 176.094 -0.365 0.000 1.105 32 V CA 1.161 62.896 62.300 -0.941 0.000 1.125 32 V CB -0.462 30.985 31.823 -0.626 0.000 0.730 32 V HN 0.705 nan 8.190 nan 0.000 0.479 33 R N 1.600 121.920 120.500 -0.299 0.000 2.419 33 R HA 0.274 4.613 4.340 -0.001 0.000 0.305 33 R C 0.477 176.687 176.300 -0.150 0.000 1.242 33 R CA -0.063 55.936 56.100 -0.168 0.000 1.105 33 R CB 0.278 30.494 30.300 -0.140 0.000 1.116 33 R HN 0.343 nan 8.270 nan 0.000 0.523 34 S N 2.550 118.186 115.700 -0.106 0.000 2.593 34 S HA -0.080 4.389 4.470 -0.001 0.000 0.303 34 S C 1.260 175.773 174.600 -0.145 0.000 1.267 34 S CA 0.041 58.182 58.200 -0.098 0.000 1.047 34 S CB 0.544 63.734 63.200 -0.018 0.000 0.777 34 S HN 0.460 nan 8.310 nan 0.000 0.498 35 K N 1.152 121.401 120.400 -0.251 0.000 2.228 35 K HA 0.125 4.444 4.320 -0.001 0.000 0.202 35 K C 0.542 176.990 176.600 -0.252 0.000 1.051 35 K CA 0.992 57.053 56.287 -0.376 0.000 0.960 35 K CB -0.060 31.870 32.500 -0.950 0.000 0.743 35 K HN 0.533 nan 8.250 nan 0.000 0.458 36 K N -0.104 120.192 120.400 -0.173 0.000 2.562 36 K HA 0.218 4.537 4.320 -0.001 0.000 0.267 36 K C -1.435 175.181 176.600 0.027 0.000 0.938 36 K CA -0.363 55.912 56.287 -0.020 0.000 0.840 36 K CB 1.683 34.222 32.500 0.066 0.000 1.390 36 K HN 0.024 nan 8.250 nan 0.000 0.428 37 T N -0.545 114.051 114.554 0.070 0.000 2.841 37 T HA 0.927 5.276 4.350 -0.001 0.000 0.296 37 T C -1.184 173.612 174.700 0.161 0.000 1.166 37 T CA -0.801 61.378 62.100 0.133 0.000 1.007 37 T CB 1.699 70.641 68.868 0.125 0.000 1.253 37 T HN 0.705 nan 8.240 nan 0.000 0.511 38 A N 0.831 123.787 122.820 0.227 0.000 2.549 38 A HA 0.760 5.080 4.320 -0.001 0.000 0.297 38 A C -0.564 177.205 177.584 0.308 0.000 1.061 38 A CA -1.024 51.141 52.037 0.214 0.000 0.690 38 A CB 1.605 20.693 19.000 0.148 0.000 1.287 38 A HN 1.030 nan 8.150 nan 0.000 0.402 39 K N 0.493 121.012 120.400 0.200 0.000 2.382 39 K HA 0.236 4.555 4.320 -0.001 0.000 0.275 39 K C -1.264 175.488 176.600 0.253 0.000 1.009 39 K CA 0.062 56.404 56.287 0.091 0.000 0.970 39 K CB 0.500 32.770 32.500 -0.383 0.000 0.934 39 K HN 0.663 nan 8.250 nan 0.000 0.479 40 W N 5.647 126.996 121.300 0.082 0.000 2.587 40 W HA 0.259 4.918 4.660 -0.001 0.000 0.324 40 W C -1.159 175.418 176.519 0.096 0.000 1.008 40 W CA -1.315 56.091 57.345 0.101 0.000 1.265 40 W CB 0.415 29.951 29.460 0.126 0.000 1.328 40 W HN 0.556 nan 8.180 nan 0.000 0.432 41 N N 6.368 125.080 118.700 0.019 0.000 2.671 41 N HA 0.027 4.766 4.740 -0.001 0.000 0.274 41 N C 0.354 175.654 175.510 -0.349 0.000 1.188 41 N CA 0.094 53.055 53.050 -0.148 0.000 1.065 41 N CB 0.037 38.503 38.487 -0.036 0.000 1.415 41 N HN 0.571 nan 8.380 nan 0.000 0.511 42 M N 1.698 120.835 119.600 -0.771 0.000 2.252 42 M HA -0.016 4.464 4.480 -0.001 0.000 0.329 42 M C -0.615 175.433 176.300 -0.419 0.000 1.101 42 M CA 0.784 55.576 55.300 -0.846 0.000 1.117 42 M CB 0.385 32.328 32.600 -1.095 0.000 1.563 42 M HN 0.456 nan 8.290 nan 0.000 0.445 43 Q N 3.884 123.432 119.800 -0.420 0.000 2.558 43 Q HA 0.251 4.590 4.340 -0.001 0.000 0.252 43 Q C -0.748 175.088 176.000 -0.272 0.000 1.015 43 Q CA -0.479 55.023 55.803 -0.502 0.000 0.720 43 Q CB 0.768 28.935 28.738 -0.952 0.000 1.215 43 Q HN 0.646 nan 8.270 nan 0.000 0.500 44 N N 0.923 119.536 118.700 -0.146 0.000 2.301 44 N HA -0.121 4.618 4.740 -0.001 0.000 0.267 44 N C 0.933 176.424 175.510 -0.032 0.000 1.304 44 N CA 2.154 55.175 53.050 -0.049 0.000 0.851 44 N CB 0.573 39.033 38.487 -0.046 0.000 1.070 44 N HN 0.958 nan 8.380 nan 0.000 0.483 45 G N 2.498 111.314 108.800 0.027 0.000 2.225 45 G HA2 -0.237 3.723 3.960 -0.001 0.000 0.254 45 G HA3 -0.237 3.723 3.960 -0.001 0.000 0.254 45 G C -0.156 174.764 174.900 0.033 0.000 0.988 45 G CA 0.199 45.318 45.100 0.031 0.000 0.625 45 G HN 0.589 nan 8.290 nan 0.000 0.527 46 K N 0.648 121.059 120.400 0.019 0.000 2.098 46 K HA 0.665 4.985 4.320 -0.001 0.000 0.258 46 K C 0.299 176.995 176.600 0.159 0.000 0.973 46 K CA -0.738 55.575 56.287 0.042 0.000 0.898 46 K CB 2.287 34.731 32.500 -0.093 0.000 1.057 46 K HN 0.133 nan 8.250 nan 0.000 0.447 47 V N 1.331 121.309 119.914 0.108 0.000 2.498 47 V HA 0.442 4.561 4.120 -0.001 0.000 0.279 47 V C 0.840 176.864 176.094 -0.116 0.000 1.048 47 V CA -0.320 61.968 62.300 -0.019 0.000 0.967 47 V CB 1.162 32.975 31.823 -0.016 0.000 0.988 47 V HN 0.916 nan 8.190 nan 0.000 0.473 48 G N 2.813 111.196 108.800 -0.696 0.000 2.714 48 G HA2 0.718 4.677 3.960 -0.001 0.000 0.292 48 G HA3 0.718 4.677 3.960 -0.001 0.000 0.292 48 G C -0.916 173.439 174.900 -0.908 0.000 1.308 48 G CA -0.520 43.967 45.100 -1.022 0.000 0.964 48 G HN 0.581 nan 8.290 nan 0.000 0.484 49 T N -0.192 114.056 114.554 -0.510 0.000 2.876 49 T HA 0.699 5.048 4.350 -0.001 0.000 0.289 49 T C -0.365 174.226 174.700 -0.182 0.000 1.014 49 T CA -0.170 61.780 62.100 -0.250 0.000 0.986 49 T CB 1.756 70.539 68.868 -0.141 0.000 1.021 49 T HN 1.007 nan 8.240 nan 0.000 0.458 50 A N 2.216 124.838 122.820 -0.330 0.000 2.343 50 A HA 0.713 5.033 4.320 -0.001 0.000 0.316 50 A C -1.220 176.222 177.584 -0.237 0.000 1.104 50 A CA -0.576 51.206 52.037 -0.424 0.000 0.768 50 A CB 0.672 19.108 19.000 -0.940 0.000 1.213 50 A HN 0.943 nan 8.150 nan 0.000 0.456 51 H N 1.573 120.532 119.070 -0.186 0.000 2.727 51 H HA 0.652 5.207 4.556 -0.001 0.000 0.330 51 H C -1.396 173.888 175.328 -0.073 0.000 0.986 51 H CA -0.324 55.663 56.048 -0.102 0.000 1.251 51 H CB 0.739 30.453 29.762 -0.079 0.000 1.493 51 H HN 0.506 nan 8.280 nan 0.000 0.515 52 I N 6.677 127.019 120.570 -0.382 0.000 2.441 52 I HA 0.360 4.529 4.170 -0.001 0.000 0.295 52 I C -0.402 175.557 176.117 -0.263 0.000 0.994 52 I CA -0.553 60.624 61.300 -0.204 0.000 1.144 52 I CB 1.443 39.356 38.000 -0.145 0.000 1.314 52 I HN 0.543 nan 8.210 nan 0.000 0.445 53 I N 2.847 123.324 120.570 -0.155 0.000 2.894 53 I HA 0.694 4.864 4.170 -0.001 0.000 0.302 53 I C -1.739 174.201 176.117 -0.296 0.000 1.188 53 I CA -1.051 60.102 61.300 -0.245 0.000 1.014 53 I CB 2.527 40.449 38.000 -0.131 0.000 1.242 53 I HN 0.599 nan 8.210 nan 0.000 0.430 54 Y N 3.666 123.544 120.300 -0.703 0.000 2.521 54 Y HA 0.536 5.086 4.550 -0.001 0.000 0.328 54 Y C -1.913 173.725 175.900 -0.437 0.000 1.151 54 Y CA -0.623 57.099 58.100 -0.630 0.000 1.054 54 Y CB 1.910 39.798 38.460 -0.954 0.000 1.338 54 Y HN 0.955 nan 8.280 nan 0.000 0.453 55 N N 0.338 118.411 118.700 -1.044 0.000 2.329 55 N HA 0.337 5.076 4.740 -0.001 0.000 0.282 55 N C -0.631 174.406 175.510 -0.788 0.000 1.198 55 N CA -0.241 52.418 53.050 -0.651 0.000 0.790 55 N CB 1.867 40.143 38.487 -0.351 0.000 1.579 55 N HN 0.436 nan 8.380 nan 0.000 0.475 56 S N -0.230 115.270 115.700 -0.333 0.000 2.561 56 S HA -0.008 4.462 4.470 -0.001 0.000 0.225 56 S C 1.131 175.635 174.600 -0.159 0.000 0.977 56 S CA 0.424 58.521 58.200 -0.172 0.000 0.926 56 S CB -0.427 62.772 63.200 -0.002 0.000 0.769 56 S HN 0.370 nan 8.310 nan 0.000 0.533 57 V N 2.301 122.104 119.914 -0.185 0.000 2.300 57 V HA -0.053 4.067 4.120 -0.001 0.000 0.241 57 V C 2.224 178.228 176.094 -0.149 0.000 1.034 57 V CA 1.800 64.019 62.300 -0.136 0.000 1.021 57 V CB -0.554 31.197 31.823 -0.120 0.000 0.662 57 V HN 0.414 nan 8.190 nan 0.000 0.458 58 D N -0.318 119.963 120.400 -0.198 0.000 2.249 58 D HA -0.008 4.631 4.640 -0.001 0.000 0.205 58 D C 0.834 177.018 176.300 -0.194 0.000 0.962 58 D CA 0.311 54.205 54.000 -0.178 0.000 0.860 58 D CB -0.142 40.550 40.800 -0.180 0.000 0.955 58 D HN 0.417 nan 8.370 nan 0.000 0.505 59 K N 0.202 120.416 120.400 -0.309 0.000 3.244 59 K HA -0.233 4.086 4.320 -0.001 0.000 0.270 59 K C 0.115 176.669 176.600 -0.078 0.000 1.016 59 K CA 0.251 56.401 56.287 -0.229 0.000 0.754 59 K CB -1.323 31.143 32.500 -0.057 0.000 1.326 59 K HN 0.152 nan 8.250 nan 0.000 0.465 60 R N 1.460 121.854 120.500 -0.177 0.000 2.473 60 R HA 0.280 4.620 4.340 -0.001 0.000 0.303 60 R C -1.152 175.215 176.300 0.111 0.000 1.002 60 R CA -0.888 55.209 56.100 -0.006 0.000 0.884 60 R CB 0.867 31.128 30.300 -0.064 0.000 1.173 60 R HN 0.150 nan 8.270 nan 0.000 0.464 61 L N 3.407 124.813 121.223 0.306 0.000 2.315 61 L HA 0.407 4.747 4.340 -0.001 0.000 0.283 61 L C -1.111 175.875 176.870 0.193 0.000 1.089 61 L CA 0.692 55.728 54.840 0.328 0.000 0.833 61 L CB 1.394 43.663 42.059 0.351 0.000 1.170 61 L HN 0.563 nan 8.230 nan 0.000 0.442 62 S N 3.642 119.413 115.700 0.118 0.000 2.542 62 S HA 0.961 5.430 4.470 -0.001 0.000 0.293 62 S C -0.825 173.817 174.600 0.069 0.000 1.089 62 S CA -0.390 57.860 58.200 0.084 0.000 0.961 62 S CB 1.848 65.073 63.200 0.042 0.000 1.062 62 S HN 0.935 nan 8.310 nan 0.000 0.483 63 A N 1.784 124.642 122.820 0.063 0.000 2.486 63 A HA 0.833 5.153 4.320 -0.001 0.000 0.300 63 A C -1.263 176.332 177.584 0.017 0.000 1.048 63 A CA -0.665 51.393 52.037 0.036 0.000 0.696 63 A CB 1.177 20.201 19.000 0.040 0.000 1.278 63 A HN 0.637 nan 8.150 nan 0.000 0.405 64 V N 0.669 120.586 119.914 0.006 0.000 2.823 64 V HA 0.806 4.925 4.120 -0.001 0.000 0.312 64 V C -0.570 175.483 176.094 -0.069 0.000 1.072 64 V CA -0.734 61.560 62.300 -0.011 0.000 0.937 64 V CB 1.765 33.596 31.823 0.013 0.000 1.013 64 V HN 0.790 nan 8.190 nan 0.000 0.430 65 V N 2.277 122.137 119.914 -0.090 0.000 2.733 65 V HA 0.856 4.976 4.120 -0.001 0.000 0.306 65 V C -0.263 175.795 176.094 -0.061 0.000 1.084 65 V CA -0.140 62.071 62.300 -0.149 0.000 0.905 65 V CB 1.903 33.508 31.823 -0.365 0.000 1.010 65 V HN 1.183 nan 8.190 nan 0.000 0.424 66 S N 3.689 119.318 115.700 -0.118 0.000 2.656 66 S HA 0.869 5.338 4.470 -0.001 0.000 0.273 66 S C -1.842 172.590 174.600 -0.280 0.000 1.168 66 S CA -0.741 57.413 58.200 -0.078 0.000 0.817 66 S CB 2.086 65.282 63.200 -0.007 0.000 1.146 66 S HN 0.450 nan 8.310 nan 0.000 0.475 67 Y N -0.131 120.206 120.300 0.061 0.000 2.545 67 Y HA 0.612 5.161 4.550 -0.001 0.000 0.348 67 Y C -2.589 173.316 175.900 0.008 0.000 1.002 67 Y CA -2.117 55.995 58.100 0.020 0.000 1.039 67 Y CB 1.387 39.869 38.460 0.037 0.000 1.271 67 Y HN 0.504 nan 8.280 nan 0.000 0.467 68 P HA -0.076 nan 4.420 nan 0.000 0.261 68 P C -0.355 176.991 177.300 0.077 0.000 1.173 68 P CA 0.680 63.829 63.100 0.081 0.000 0.760 68 P CB 0.199 31.937 31.700 0.063 0.000 0.783 69 N N 0.111 118.842 118.700 0.051 0.000 2.698 69 N HA -0.207 4.533 4.740 -0.001 0.000 0.258 69 N C -0.422 175.118 175.510 0.050 0.000 0.978 69 N CA 0.562 53.636 53.050 0.040 0.000 0.777 69 N CB -1.465 37.037 38.487 0.025 0.000 0.907 69 N HN 0.465 nan 8.380 nan 0.000 0.543 70 A N -0.166 122.698 122.820 0.074 0.000 2.524 70 A HA 0.624 4.943 4.320 -0.001 0.000 0.286 70 A C -0.909 176.727 177.584 0.087 0.000 1.203 70 A CA -0.762 51.328 52.037 0.088 0.000 0.736 70 A CB 1.292 20.378 19.000 0.143 0.000 1.322 70 A HN 0.230 nan 8.150 nan 0.000 0.424 71 D N 1.492 121.947 120.400 0.092 0.000 2.255 71 D HA 0.434 5.073 4.640 -0.001 0.000 0.249 71 D C 0.491 176.859 176.300 0.112 0.000 1.078 71 D CA 0.372 54.421 54.000 0.081 0.000 0.896 71 D CB 1.607 42.445 40.800 0.064 0.000 1.194 71 D HN 0.595 nan 8.370 nan 0.000 0.429 72 S N 0.393 116.142 115.700 0.082 0.000 2.669 72 S HA 0.682 5.151 4.470 -0.001 0.000 0.270 72 S C -0.274 174.383 174.600 0.095 0.000 1.225 72 S CA -0.807 57.443 58.200 0.083 0.000 0.991 72 S CB 1.636 64.859 63.200 0.037 0.000 0.987 72 S HN 0.484 nan 8.310 nan 0.000 0.552 73 A N 1.054 123.930 122.820 0.093 0.000 2.350 73 A HA 0.773 5.092 4.320 -0.001 0.000 0.324 73 A C -0.215 177.395 177.584 0.043 0.000 1.118 73 A CA -0.718 51.376 52.037 0.096 0.000 0.783 73 A CB 1.361 20.449 19.000 0.148 0.000 1.236 73 A HN 0.848 nan 8.150 nan 0.000 0.457 74 T N 0.636 115.221 114.554 0.051 0.000 2.909 74 T HA 0.629 4.979 4.350 -0.001 0.000 0.299 74 T C -1.426 173.309 174.700 0.058 0.000 1.073 74 T CA -0.438 61.687 62.100 0.042 0.000 0.999 74 T CB 1.632 70.523 68.868 0.038 0.000 1.098 74 T HN 1.201 nan 8.240 nan 0.000 0.477 75 V N 1.865 121.816 119.914 0.062 0.000 2.969 75 V HA 0.797 4.916 4.120 -0.001 0.000 0.304 75 V C -1.408 174.746 176.094 0.100 0.000 1.192 75 V CA -0.275 62.076 62.300 0.085 0.000 0.962 75 V CB 2.434 34.312 31.823 0.091 0.000 1.045 75 V HN 0.995 nan 8.190 nan 0.000 0.428 76 S N 4.625 120.399 115.700 0.124 0.000 2.595 76 S HA 0.859 5.328 4.470 -0.001 0.000 0.281 76 S C -1.892 172.853 174.600 0.242 0.000 1.117 76 S CA -0.537 57.750 58.200 0.146 0.000 0.873 76 S CB 2.040 65.294 63.200 0.090 0.000 1.108 76 S HN 0.885 nan 8.310 nan 0.000 0.477 77 Y N 0.780 121.123 120.300 0.072 0.000 2.436 77 Y HA 0.329 4.879 4.550 -0.001 0.000 0.327 77 Y C -1.913 174.039 175.900 0.085 0.000 1.138 77 Y CA -0.824 57.319 58.100 0.073 0.000 1.042 77 Y CB 1.196 39.705 38.460 0.081 0.000 1.302 77 Y HN 0.653 nan 8.280 nan 0.000 0.439 78 D N 4.256 124.374 120.400 -0.470 0.000 2.316 78 D HA 0.486 5.125 4.640 -0.001 0.000 0.245 78 D C -1.308 174.765 176.300 -0.378 0.000 1.171 78 D CA 0.447 54.261 54.000 -0.311 0.000 0.856 78 D CB 1.439 42.078 40.800 -0.269 0.000 1.090 78 D HN 0.321 nan 8.370 nan 0.000 0.476 79 V N 3.133 123.025 119.914 -0.036 0.000 2.711 79 V HA 0.199 4.318 4.120 -0.001 0.000 0.304 79 V C -1.613 174.569 176.094 0.146 0.000 1.097 79 V CA -0.850 61.491 62.300 0.068 0.000 0.906 79 V CB 2.258 34.227 31.823 0.242 0.000 1.015 79 V HN 0.417 nan 8.190 nan 0.000 0.427 80 D N 5.633 126.073 120.400 0.066 0.000 2.441 80 D HA 0.264 4.903 4.640 -0.001 0.000 0.221 80 D C 1.148 177.438 176.300 -0.017 0.000 1.156 80 D CA -0.077 53.948 54.000 0.042 0.000 0.896 80 D CB 1.156 41.934 40.800 -0.037 0.000 1.028 80 D HN 0.606 nan 8.370 nan 0.000 0.509 81 L N 2.398 123.614 121.223 -0.012 0.000 2.450 81 L HA -0.111 4.228 4.340 -0.001 0.000 0.224 81 L C 1.337 178.049 176.870 -0.264 0.000 1.149 81 L CA 0.476 55.258 54.840 -0.096 0.000 0.816 81 L CB -0.045 41.920 42.059 -0.155 0.000 0.932 81 L HN 0.268 nan 8.230 nan 0.000 0.449 82 D N 0.179 120.261 120.400 -0.531 0.000 2.218 82 D HA -0.129 4.510 4.640 -0.001 0.000 0.204 82 D C 1.414 177.311 176.300 -0.672 0.000 0.976 82 D CA 0.998 54.262 54.000 -1.227 0.000 0.853 82 D CB -0.117 40.052 40.800 -1.051 0.000 0.939 82 D HN 0.337 nan 8.370 nan 0.000 0.481 83 N N -0.185 118.337 118.700 -0.296 0.000 2.230 83 N HA 0.046 4.785 4.740 -0.001 0.000 0.202 83 N C 1.062 176.562 175.510 -0.017 0.000 1.119 83 N CA 0.068 53.046 53.050 -0.120 0.000 0.851 83 N CB 1.679 40.116 38.487 -0.084 0.000 0.990 83 N HN 0.086 nan 8.380 nan 0.000 0.497 84 V N -0.303 119.614 119.914 0.005 0.000 3.137 84 V HA 0.278 4.398 4.120 -0.001 0.000 0.236 84 V C 0.644 176.813 176.094 0.125 0.000 1.260 84 V CA 0.388 62.728 62.300 0.067 0.000 1.244 84 V CB 0.809 32.672 31.823 0.067 0.000 1.016 84 V HN 0.015 nan 8.190 nan 0.000 0.477 85 L N 2.254 123.587 121.223 0.183 0.000 2.334 85 L HA 0.496 4.835 4.340 -0.001 0.000 0.272 85 L C -2.322 174.813 176.870 0.441 0.000 1.020 85 L CA -1.794 53.206 54.840 0.267 0.000 0.812 85 L CB 1.796 44.008 42.059 0.254 0.000 1.264 85 L HN 0.096 nan 8.230 nan 0.000 0.439 86 P HA 0.102 nan 4.420 nan 0.000 0.274 86 P C -0.170 177.160 177.300 0.051 0.000 1.256 86 P CA -0.332 62.897 63.100 0.215 0.000 0.795 86 P CB 0.909 32.688 31.700 0.131 0.000 1.038 87 E N -0.121 119.914 120.200 -0.274 0.000 2.077 87 E HA -0.138 4.212 4.350 -0.001 0.000 0.193 87 E C -0.107 176.234 176.600 -0.433 0.000 0.989 87 E CA 1.413 57.366 56.400 -0.745 0.000 0.800 87 E CB -0.042 29.228 29.700 -0.715 0.000 0.746 87 E HN 0.485 nan 8.360 nan 0.000 0.452 88 W N 0.887 122.095 121.300 -0.155 0.000 2.429 88 W HA 0.319 4.979 4.660 -0.001 0.000 0.314 88 W C -0.079 176.407 176.519 -0.056 0.000 1.062 88 W CA -0.710 56.578 57.345 -0.095 0.000 1.211 88 W CB 1.169 30.543 29.460 -0.144 0.000 1.305 88 W HN -0.218 nan 8.180 nan 0.000 0.476 89 V N 0.492 120.503 119.914 0.163 0.000 3.084 89 V HA 0.703 4.822 4.120 -0.001 0.000 0.311 89 V C -0.769 175.356 176.094 0.051 0.000 1.311 89 V CA -1.733 60.613 62.300 0.077 0.000 1.062 89 V CB 2.167 33.999 31.823 0.016 0.000 1.113 89 V HN 0.477 nan 8.190 nan 0.000 0.468 90 R N -0.071 120.412 120.500 -0.029 0.000 2.673 90 R HA 0.755 5.094 4.340 -0.001 0.000 0.281 90 R C -1.383 174.781 176.300 -0.227 0.000 0.991 90 R CA -0.487 55.570 56.100 -0.073 0.000 0.896 90 R CB 2.405 32.672 30.300 -0.056 0.000 1.201 90 R HN 0.978 nan 8.270 nan 0.000 0.457 91 V N -0.496 119.254 119.914 -0.274 0.000 2.612 91 V HA 1.016 5.136 4.120 -0.001 0.000 0.301 91 V C 0.176 176.037 176.094 -0.388 0.000 1.046 91 V CA -0.329 61.691 62.300 -0.468 0.000 0.946 91 V CB 1.543 33.085 31.823 -0.469 0.000 1.003 91 V HN 0.911 nan 8.190 nan 0.000 0.459 92 G N 2.198 110.472 108.800 -0.876 0.000 2.619 92 G HA2 0.649 4.608 3.960 -0.001 0.000 0.305 92 G HA3 0.649 4.608 3.960 -0.001 0.000 0.305 92 G C -1.923 172.476 174.900 -0.835 0.000 1.330 92 G CA -1.020 43.637 45.100 -0.738 0.000 0.789 92 G HN 0.845 nan 8.290 nan 0.000 0.487 93 L N 0.583 121.477 121.223 -0.548 0.000 2.385 93 L HA 0.687 5.027 4.340 -0.001 0.000 0.273 93 L C -0.155 176.675 176.870 -0.067 0.000 0.990 93 L CA -0.658 53.928 54.840 -0.423 0.000 0.821 93 L CB 2.314 43.897 42.059 -0.793 0.000 1.279 93 L HN 0.484 nan 8.230 nan 0.000 0.412 94 S N 1.262 116.964 115.700 0.005 0.000 2.600 94 S HA 0.957 5.426 4.470 -0.001 0.000 0.300 94 S C -0.795 173.746 174.600 -0.099 0.000 1.087 94 S CA -0.515 57.649 58.200 -0.060 0.000 0.965 94 S CB 2.328 65.415 63.200 -0.189 0.000 1.089 94 S HN 0.736 nan 8.310 nan 0.000 0.496 95 A N 1.195 123.960 122.820 -0.093 0.000 2.601 95 A HA 0.899 5.219 4.320 -0.001 0.000 0.291 95 A C -0.949 176.605 177.584 -0.051 0.000 1.075 95 A CA -0.567 51.433 52.037 -0.062 0.000 0.671 95 A CB 1.239 20.205 19.000 -0.055 0.000 1.277 95 A HN 1.385 nan 8.150 nan 0.000 0.417 96 S N -0.727 114.960 115.700 -0.022 0.000 2.587 96 S HA 0.884 5.353 4.470 -0.001 0.000 0.269 96 S C -0.615 173.987 174.600 0.004 0.000 1.154 96 S CA 0.183 58.372 58.200 -0.018 0.000 0.824 96 S CB 1.277 64.460 63.200 -0.027 0.000 1.118 96 S HN 2.351 nan 8.310 nan 0.000 0.462 97 T N -1.564 112.987 114.554 -0.005 0.000 2.896 97 T HA 0.918 5.267 4.350 -0.001 0.000 0.297 97 T C 0.404 175.088 174.700 -0.026 0.000 1.108 97 T CA -0.189 61.911 62.100 0.001 0.000 1.004 97 T CB 1.255 70.128 68.868 0.008 0.000 1.159 97 T HN 1.466 nan 8.240 nan 0.000 0.499 98 G N 0.140 108.909 108.800 -0.050 0.000 3.324 98 G HA2 0.440 4.400 3.960 -0.001 0.000 0.188 98 G HA3 0.440 4.400 3.960 -0.001 0.000 0.188 98 G C 0.489 175.295 174.900 -0.157 0.000 1.384 98 G CA -0.039 45.005 45.100 -0.094 0.000 0.841 98 G HN 0.767 nan 8.290 nan 0.000 0.758 99 L N -0.262 120.795 121.223 -0.276 0.000 2.046 99 L HA 0.289 4.629 4.340 -0.001 0.000 0.208 99 L C 0.549 177.084 176.870 -0.558 0.000 1.077 99 L CA 1.036 55.597 54.840 -0.464 0.000 0.747 99 L CB -0.662 40.998 42.059 -0.664 0.000 0.896 99 L HN 0.319 nan 8.230 nan 0.000 0.432 100 Y N 0.231 120.461 120.300 -0.116 0.000 2.519 100 Y HA 0.534 5.084 4.550 -0.001 0.000 0.324 100 Y C 0.317 176.197 175.900 -0.035 0.000 1.214 100 Y CA -1.073 56.994 58.100 -0.056 0.000 1.260 100 Y CB 0.735 39.162 38.460 -0.055 0.000 1.311 100 Y HN 0.027 nan 8.280 nan 0.000 0.505 101 K N -0.040 120.476 120.400 0.193 0.000 2.533 101 K HA 0.780 5.100 4.320 -0.001 0.000 0.272 101 K C -1.766 174.896 176.600 0.103 0.000 0.985 101 K CA -1.064 55.287 56.287 0.107 0.000 0.876 101 K CB 3.306 35.849 32.500 0.072 0.000 1.452 101 K HN 0.773 nan 8.250 nan 0.000 0.439 102 E N -0.419 119.830 120.200 0.081 0.000 2.409 102 E HA 0.188 4.537 4.350 -0.001 0.000 0.280 102 E C -1.432 175.214 176.600 0.077 0.000 1.079 102 E CA -1.121 55.330 56.400 0.084 0.000 0.840 102 E CB 1.330 31.088 29.700 0.096 0.000 1.309 102 E HN 0.662 nan 8.360 nan 0.000 0.447 103 T N -0.474 114.132 114.554 0.086 0.000 2.780 103 T HA 0.394 4.743 4.350 -0.001 0.000 0.294 103 T C -0.353 174.410 174.700 0.106 0.000 0.949 103 T CA -0.787 61.362 62.100 0.081 0.000 1.074 103 T CB 0.022 68.939 68.868 0.081 0.000 0.910 103 T HN 0.478 nan 8.240 nan 0.000 0.501 104 N N 2.270 121.017 118.700 0.078 0.000 3.091 104 N HA 0.276 5.015 4.740 -0.001 0.000 0.255 104 N C -0.738 174.813 175.510 0.068 0.000 1.204 104 N CA -0.540 52.560 53.050 0.084 0.000 0.990 104 N CB 0.803 39.309 38.487 0.032 0.000 1.260 104 N HN 0.574 nan 8.380 nan 0.000 0.502 105 T N 1.653 116.280 114.554 0.121 0.000 2.845 105 T HA 0.362 4.711 4.350 -0.001 0.000 0.288 105 T C 0.113 174.900 174.700 0.144 0.000 0.980 105 T CA -0.298 61.859 62.100 0.094 0.000 1.071 105 T CB 1.078 70.009 68.868 0.105 0.000 0.941 105 T HN 0.125 nan 8.240 nan 0.000 0.487 106 I N 4.341 124.941 120.570 0.049 0.000 2.362 106 I HA 0.245 4.415 4.170 -0.001 0.000 0.289 106 I C 0.302 176.515 176.117 0.161 0.000 0.994 106 I CA -0.612 60.751 61.300 0.106 0.000 1.158 106 I CB 1.452 39.402 38.000 -0.083 0.000 1.315 106 I HN 0.517 nan 8.210 nan 0.000 0.451 107 L N 4.372 125.774 121.223 0.298 0.000 2.298 107 L HA 0.129 4.468 4.340 -0.001 0.000 0.209 107 L C 0.910 178.068 176.870 0.480 0.000 1.084 107 L CA 0.827 55.864 54.840 0.328 0.000 0.816 107 L CB -0.222 41.975 42.059 0.230 0.000 0.967 107 L HN 0.809 nan 8.230 nan 0.000 0.460 108 S N -3.112 112.922 115.700 0.556 0.000 2.587 108 S HA 0.559 5.028 4.470 -0.001 0.000 0.269 108 S C -2.080 172.988 174.600 0.780 0.000 1.154 108 S CA -0.795 57.774 58.200 0.615 0.000 0.824 108 S CB 1.701 65.132 63.200 0.386 0.000 1.118 108 S HN 0.082 nan 8.310 nan 0.000 0.462 109 W N 1.033 122.648 121.300 0.526 0.000 3.800 109 W HA 0.708 5.367 4.660 -0.001 0.000 0.299 109 W C -1.913 174.849 176.519 0.404 0.000 1.231 109 W CA -0.228 57.441 57.345 0.540 0.000 1.232 109 W CB 1.285 31.154 29.460 0.681 0.000 1.291 109 W HN 0.917 nan 8.180 nan 0.000 0.514 110 S N 4.651 120.458 115.700 0.178 0.000 2.569 110 S HA 0.831 5.300 4.470 -0.001 0.000 0.280 110 S C -1.931 172.409 174.600 -0.433 0.000 1.111 110 S CA -0.555 57.470 58.200 -0.291 0.000 0.887 110 S CB 2.077 65.242 63.200 -0.059 0.000 1.095 110 S HN 0.400 nan 8.310 nan 0.000 0.476 111 F N 1.230 120.515 119.950 -1.108 0.000 2.608 111 F HA 0.654 5.180 4.527 -0.001 0.000 0.309 111 F C -1.167 174.285 175.800 -0.579 0.000 1.103 111 F CA -0.035 57.462 58.000 -0.839 0.000 0.954 111 F CB 1.789 40.107 39.000 -1.138 0.000 1.267 111 F HN 0.503 nan 8.300 nan 0.000 0.444 112 T N 3.197 117.175 114.554 -0.960 0.000 2.921 112 T HA 0.554 4.904 4.350 -0.001 0.000 0.297 112 T C -1.401 172.832 174.700 -0.778 0.000 1.013 112 T CA -0.849 60.904 62.100 -0.578 0.000 0.990 112 T CB 1.567 70.272 68.868 -0.273 0.000 1.023 112 T HN 0.617 nan 8.240 nan 0.000 0.447 113 S N 2.443 117.897 115.700 -0.411 0.000 2.557 113 S HA 0.687 5.157 4.470 -0.001 0.000 0.291 113 S C -1.480 173.082 174.600 -0.064 0.000 1.116 113 S CA -0.819 57.269 58.200 -0.186 0.000 0.992 113 S CB 0.716 63.944 63.200 0.047 0.000 1.028 113 S HN 0.601 nan 8.310 nan 0.000 0.484 114 K N 2.742 123.117 120.400 -0.041 0.000 2.443 114 K HA 0.604 4.924 4.320 -0.001 0.000 0.252 114 K C -1.807 174.773 176.600 -0.034 0.000 0.933 114 K CA -0.740 55.520 56.287 -0.045 0.000 0.792 114 K CB 2.018 34.478 32.500 -0.067 0.000 1.185 114 K HN 0.455 nan 8.250 nan 0.000 0.425 115 L N 2.822 124.013 121.223 -0.053 0.000 2.376 115 L HA 0.391 4.730 4.340 -0.001 0.000 0.275 115 L C -1.194 175.636 176.870 -0.066 0.000 0.987 115 L CA -0.296 54.501 54.840 -0.072 0.000 0.828 115 L CB 1.402 43.374 42.059 -0.144 0.000 1.249 115 L HN 0.484 nan 8.230 nan 0.000 0.409 116 K N 2.829 123.197 120.400 -0.053 0.000 2.404 116 K HA 0.414 4.734 4.320 -0.001 0.000 0.257 116 K C 0.536 177.118 176.600 -0.029 0.000 1.026 116 K CA -0.108 56.150 56.287 -0.048 0.000 0.951 116 K CB 0.921 33.393 32.500 -0.047 0.000 1.203 116 K HN 0.816 nan 8.250 nan 0.000 0.446 117 S N 3.613 119.300 115.700 -0.022 0.000 2.211 117 S HA 0.040 4.509 4.470 -0.001 0.000 0.158 117 S C 0.178 174.781 174.600 0.006 0.000 1.361 117 S CA 0.384 58.583 58.200 -0.002 0.000 2.285 117 S CB -0.210 62.997 63.200 0.011 0.000 0.432 117 S HN 0.668 nan 8.310 nan 0.000 0.351 118 N N 0.414 119.122 118.700 0.014 0.000 2.711 118 N HA 0.540 5.279 4.740 -0.001 0.000 0.263 118 N C -1.960 173.562 175.510 0.020 0.000 1.667 118 N CA -0.209 52.850 53.050 0.017 0.000 0.785 118 N CB 1.636 40.136 38.487 0.022 0.000 1.231 118 N HN 0.367 nan 8.380 nan 0.000 0.503 119 S N -0.645 115.066 115.700 0.018 0.000 2.548 119 S HA 0.269 4.739 4.470 -0.001 0.000 0.278 119 S C -0.647 173.973 174.600 0.033 0.000 1.150 119 S CA -0.855 57.362 58.200 0.028 0.000 0.907 119 S CB 1.271 64.490 63.200 0.033 0.000 1.108 119 S HN 0.194 nan 8.310 nan 0.000 0.459 120 T N 4.039 118.621 114.554 0.048 0.000 2.792 120 T HA 0.119 4.469 4.350 -0.001 0.000 0.286 120 T C 1.064 175.849 174.700 0.141 0.000 0.970 120 T CA 1.039 63.181 62.100 0.069 0.000 1.187 120 T CB -0.394 68.509 68.868 0.059 0.000 0.915 120 T HN 0.982 nan 8.240 nan 0.000 0.529 121 H N 0.877 119.946 119.070 -0.002 0.000 3.898 121 H HA -0.160 4.395 4.556 -0.001 0.000 0.171 121 H C -0.192 175.137 175.328 0.001 0.000 0.920 121 H CA 1.447 57.493 56.048 -0.003 0.000 1.238 121 H CB -0.917 28.843 29.762 -0.003 0.000 0.997 121 H HN 0.578 nan 8.280 nan 0.000 0.380 122 E N 2.568 122.710 120.200 -0.097 0.000 1.858 122 E HA 0.233 4.582 4.350 -0.001 0.000 0.278 122 E C -0.276 176.243 176.600 -0.136 0.000 1.172 122 E CA 0.466 56.797 56.400 -0.116 0.000 1.127 122 E CB 0.236 29.934 29.700 -0.002 0.000 1.084 122 E HN 0.303 nan 8.360 nan 0.000 0.455 123 T N 1.943 116.356 114.554 -0.235 0.000 2.859 123 T HA 0.469 4.818 4.350 -0.001 0.000 0.281 123 T C -0.008 174.624 174.700 -0.113 0.000 1.005 123 T CA -0.913 61.091 62.100 -0.159 0.000 1.025 123 T CB 0.891 69.647 68.868 -0.188 0.000 0.977 123 T HN 0.089 nan 8.240 nan 0.000 0.458 124 N N 1.154 119.820 118.700 -0.057 0.000 2.372 124 N HA 0.738 5.477 4.740 -0.001 0.000 0.291 124 N C -0.986 174.519 175.510 -0.009 0.000 1.024 124 N CA -0.504 52.540 53.050 -0.009 0.000 0.873 124 N CB 1.787 40.293 38.487 0.032 0.000 1.206 124 N HN 0.842 nan 8.380 nan 0.000 0.486 125 A N 1.167 123.995 122.820 0.012 0.000 2.469 125 A HA 0.812 5.131 4.320 -0.001 0.000 0.299 125 A C -1.625 175.995 177.584 0.061 0.000 1.098 125 A CA -0.506 51.539 52.037 0.013 0.000 0.737 125 A CB 1.235 20.224 19.000 -0.019 0.000 1.312 125 A HN 0.538 nan 8.150 nan 0.000 0.414 126 L N 0.959 122.223 121.223 0.068 0.000 2.431 126 L HA 0.825 5.164 4.340 -0.001 0.000 0.266 126 L C -1.201 175.720 176.870 0.084 0.000 0.978 126 L CA -0.087 54.825 54.840 0.120 0.000 0.822 126 L CB 2.166 44.347 42.059 0.203 0.000 1.310 126 L HN 0.970 nan 8.230 nan 0.000 0.409 127 H N 3.944 122.982 119.070 -0.054 0.000 3.026 127 H HA 0.661 5.217 4.556 -0.001 0.000 0.352 127 H C -1.952 173.268 175.328 -0.181 0.000 1.090 127 H CA -0.672 55.261 56.048 -0.191 0.000 1.268 127 H CB 1.251 30.913 29.762 -0.168 0.000 1.816 127 H HN 0.505 nan 8.280 nan 0.000 0.518 128 F N 3.391 122.733 119.950 -1.012 0.000 2.578 128 F HA 0.615 5.141 4.527 -0.001 0.000 0.311 128 F C -1.590 173.510 175.800 -1.168 0.000 1.094 128 F CA -1.342 56.000 58.000 -1.096 0.000 0.923 128 F CB 1.747 40.041 39.000 -1.177 0.000 1.230 128 F HN 0.551 nan 8.300 nan 0.000 0.450 129 M N 4.509 123.669 119.600 -0.733 0.000 2.151 129 M HA 0.548 5.027 4.480 -0.001 0.000 0.290 129 M C -2.394 173.650 176.300 -0.427 0.000 0.965 129 M CA -0.435 54.583 55.300 -0.470 0.000 0.930 129 M CB 1.299 33.767 32.600 -0.220 0.000 1.560 129 M HN 0.680 nan 8.290 nan 0.000 0.438 130 F N 4.216 124.152 119.950 -0.023 0.000 2.308 130 F HA 0.405 4.931 4.527 -0.001 0.000 0.370 130 F C 0.858 176.582 175.800 -0.126 0.000 1.100 130 F CA -0.578 57.304 58.000 -0.195 0.000 1.108 130 F CB 0.567 39.298 39.000 -0.448 0.000 1.293 130 F HN 0.597 nan 8.300 nan 0.000 0.478 131 N N 1.481 120.224 118.700 0.072 0.000 2.236 131 N HA 0.062 4.802 4.740 -0.001 0.000 0.196 131 N C -0.163 175.404 175.510 0.095 0.000 1.114 131 N CA 0.400 53.517 53.050 0.112 0.000 0.859 131 N CB 0.511 39.054 38.487 0.094 0.000 0.982 131 N HN 0.539 nan 8.380 nan 0.000 0.493 132 Q N -0.127 119.665 119.800 -0.014 0.000 2.295 132 Q HA 0.293 4.633 4.340 -0.001 0.000 0.268 132 Q C -1.564 174.344 176.000 -0.153 0.000 1.010 132 Q CA -0.384 55.436 55.803 0.028 0.000 0.856 132 Q CB 1.877 30.648 28.738 0.055 0.000 1.349 132 Q HN -0.031 nan 8.270 nan 0.000 0.412 133 F N 0.922 120.933 119.950 0.101 0.000 2.443 133 F HA 0.437 4.963 4.527 -0.001 0.000 0.335 133 F C 0.887 176.705 175.800 0.031 0.000 1.104 133 F CA -0.426 57.594 58.000 0.033 0.000 1.013 133 F CB 1.822 40.817 39.000 -0.008 0.000 1.136 133 F HN 0.365 nan 8.300 nan 0.000 0.470 134 S N 1.371 117.165 115.700 0.157 0.000 2.690 134 S HA 0.450 4.920 4.470 -0.001 0.000 0.291 134 S C 0.800 175.450 174.600 0.083 0.000 1.138 134 S CA -0.867 57.392 58.200 0.099 0.000 1.013 134 S CB 1.831 65.068 63.200 0.061 0.000 1.053 134 S HN 0.536 nan 8.310 nan 0.000 0.539 135 K N 0.532 120.966 120.400 0.056 0.000 2.113 135 K HA -0.035 4.284 4.320 -0.001 0.000 0.208 135 K C 0.212 176.827 176.600 0.024 0.000 1.047 135 K CA 1.818 58.127 56.287 0.037 0.000 0.928 135 K CB -0.289 32.227 32.500 0.027 0.000 0.716 135 K HN 0.746 nan 8.250 nan 0.000 0.446 136 D N -0.183 120.229 120.400 0.019 0.000 2.408 136 D HA 0.071 4.710 4.640 -0.001 0.000 0.261 136 D C -1.268 175.032 176.300 -0.001 0.000 1.190 136 D CA -0.426 53.575 54.000 0.002 0.000 0.910 136 D CB 0.645 41.440 40.800 -0.008 0.000 1.097 136 D HN -0.207 nan 8.370 nan 0.000 0.522 137 Q N 2.817 122.620 119.800 0.004 0.000 2.835 137 Q HA 0.190 4.530 4.340 -0.001 0.000 0.235 137 Q C 0.767 176.740 176.000 -0.046 0.000 1.313 137 Q CA 0.016 55.818 55.803 -0.002 0.000 1.053 137 Q CB 0.336 29.091 28.738 0.028 0.000 1.443 137 Q HN 0.323 nan 8.270 nan 0.000 0.576 138 K N 0.591 120.944 120.400 -0.078 0.000 2.442 138 K HA -0.158 4.161 4.320 -0.001 0.000 0.200 138 K C 0.218 176.646 176.600 -0.286 0.000 1.045 138 K CA 1.340 57.526 56.287 -0.169 0.000 0.937 138 K CB 0.268 32.662 32.500 -0.176 0.000 0.757 138 K HN 0.581 nan 8.250 nan 0.000 0.474 139 D N -0.275 120.013 120.400 -0.186 0.000 2.342 139 D HA 0.036 4.676 4.640 -0.001 0.000 0.221 139 D C 0.065 176.263 176.300 -0.171 0.000 1.101 139 D CA 0.072 53.921 54.000 -0.252 0.000 0.837 139 D CB 0.032 40.750 40.800 -0.137 0.000 0.938 139 D HN 0.045 nan 8.370 nan 0.000 0.508 140 L N 0.100 121.291 121.223 -0.055 0.000 2.370 140 L HA 0.507 4.846 4.340 -0.001 0.000 0.266 140 L C -0.397 176.523 176.870 0.082 0.000 1.002 140 L CA -1.160 53.701 54.840 0.034 0.000 0.818 140 L CB 2.659 44.739 42.059 0.035 0.000 1.325 140 L HN -0.206 nan 8.230 nan 0.000 0.418 141 I N 3.440 124.064 120.570 0.091 0.000 2.328 141 I HA 0.315 4.485 4.170 -0.001 0.000 0.287 141 I C -0.566 175.571 176.117 0.034 0.000 1.012 141 I CA -0.316 61.027 61.300 0.071 0.000 1.195 141 I CB 1.266 39.281 38.000 0.025 0.000 1.350 141 I HN 0.303 nan 8.210 nan 0.000 0.464 142 L N 7.303 128.536 121.223 0.016 0.000 2.275 142 L HA 0.429 4.768 4.340 -0.001 0.000 0.288 142 L C -0.200 176.662 176.870 -0.012 0.000 1.046 142 L CA -0.333 54.503 54.840 -0.007 0.000 0.805 142 L CB 0.941 42.989 42.059 -0.019 0.000 1.193 142 L HN 0.562 nan 8.230 nan 0.000 0.426 143 Q N 1.839 121.627 119.800 -0.020 0.000 2.377 143 Q HA 0.642 4.981 4.340 -0.001 0.000 0.271 143 Q C 0.491 176.467 176.000 -0.039 0.000 1.077 143 Q CA -0.222 55.565 55.803 -0.027 0.000 0.820 143 Q CB 2.515 31.238 28.738 -0.026 0.000 1.347 143 Q HN 0.802 nan 8.270 nan 0.000 0.444 144 G N 2.159 110.935 108.800 -0.040 0.000 2.536 144 G HA2 -0.301 3.658 3.960 -0.001 0.000 0.280 144 G HA3 -0.301 3.658 3.960 -0.001 0.000 0.280 144 G C -0.122 174.755 174.900 -0.039 0.000 1.152 144 G CA 0.330 45.404 45.100 -0.043 0.000 0.970 144 G HN 0.719 nan 8.290 nan 0.000 0.549 145 D N 2.122 122.496 120.400 -0.042 0.000 2.340 145 D HA 0.488 5.127 4.640 -0.001 0.000 0.217 145 D C 1.266 177.540 176.300 -0.043 0.000 1.081 145 D CA 0.823 54.800 54.000 -0.038 0.000 0.842 145 D CB 0.063 40.842 40.800 -0.034 0.000 0.934 145 D HN 0.835 nan 8.370 nan 0.000 0.511 146 A N 1.020 123.809 122.820 -0.052 0.000 2.440 146 A HA 0.482 4.801 4.320 -0.001 0.000 0.251 146 A C 0.739 178.287 177.584 -0.059 0.000 1.089 146 A CA 0.050 52.047 52.037 -0.067 0.000 0.779 146 A CB 0.161 19.113 19.000 -0.081 0.000 1.022 146 A HN 0.151 nan 8.150 nan 0.000 0.492 147 T N -0.743 113.771 114.554 -0.068 0.000 2.900 147 T HA 0.784 5.134 4.350 -0.001 0.000 0.303 147 T C -0.265 174.392 174.700 -0.071 0.000 1.142 147 T CA -0.047 62.022 62.100 -0.052 0.000 1.007 147 T CB 1.514 70.363 68.868 -0.032 0.000 1.156 147 T HN 1.227 nan 8.240 nan 0.000 0.490 148 T N -2.386 112.143 114.554 -0.041 0.000 2.910 148 T HA 0.745 5.094 4.350 -0.001 0.000 0.287 148 T C 1.190 175.908 174.700 0.030 0.000 1.050 148 T CA -0.161 61.926 62.100 -0.022 0.000 1.011 148 T CB 1.061 69.950 68.868 0.035 0.000 1.195 148 T HN 2.191 nan 8.240 nan 0.000 0.540 149 G N 0.672 109.521 108.800 0.083 0.000 2.205 149 G HA2 -0.263 3.696 3.960 -0.001 0.000 0.261 149 G HA3 -0.263 3.696 3.960 -0.001 0.000 0.261 149 G C 0.259 175.196 174.900 0.063 0.000 0.980 149 G CA 0.182 45.331 45.100 0.082 0.000 0.632 149 G HN 1.270 nan 8.290 nan 0.000 0.533 150 T N 1.342 115.924 114.554 0.045 0.000 3.162 150 T HA 0.442 4.791 4.350 -0.001 0.000 0.264 150 T C 0.552 175.285 174.700 0.055 0.000 0.959 150 T CA 0.636 62.758 62.100 0.037 0.000 1.118 150 T CB 0.196 69.075 68.868 0.018 0.000 0.979 150 T HN 0.457 nan 8.240 nan 0.000 0.679 151 D N 1.593 122.029 120.400 0.061 0.000 3.090 151 D HA -0.145 4.495 4.640 -0.001 0.000 0.215 151 D C 1.270 177.629 176.300 0.098 0.000 1.140 151 D CA 1.646 55.688 54.000 0.070 0.000 0.937 151 D CB -1.431 39.408 40.800 0.066 0.000 1.108 151 D HN 1.023 nan 8.370 nan 0.000 0.420 152 G N -1.375 107.495 108.800 0.116 0.000 2.143 152 G HA2 -0.328 3.631 3.960 -0.001 0.000 0.249 152 G HA3 -0.328 3.631 3.960 -0.001 0.000 0.249 152 G C 0.166 175.223 174.900 0.261 0.000 0.981 152 G CA 0.243 45.445 45.100 0.171 0.000 0.665 152 G HN 0.428 nan 8.290 nan 0.000 0.528 153 N N -0.688 118.119 118.700 0.178 0.000 2.518 153 N HA 0.722 5.461 4.740 -0.001 0.000 0.284 153 N C -0.525 174.950 175.510 -0.057 0.000 1.230 153 N CA -0.644 52.484 53.050 0.131 0.000 0.941 153 N CB 1.622 40.156 38.487 0.078 0.000 1.219 153 N HN 0.353 nan 8.380 nan 0.000 0.560 154 L N 0.838 121.874 121.223 -0.311 0.000 2.319 154 L HA 0.392 4.731 4.340 -0.001 0.000 0.281 154 L C -0.731 175.994 176.870 -0.241 0.000 1.005 154 L CA -0.330 54.226 54.840 -0.472 0.000 0.828 154 L CB 0.814 42.237 42.059 -1.060 0.000 1.227 154 L HN 0.271 nan 8.230 nan 0.000 0.415 155 E N 5.739 125.849 120.200 -0.149 0.000 2.081 155 E HA 0.204 4.553 4.350 -0.001 0.000 0.281 155 E C 0.636 177.177 176.600 -0.099 0.000 0.986 155 E CA -0.101 56.248 56.400 -0.085 0.000 0.796 155 E CB 1.760 31.434 29.700 -0.044 0.000 1.085 155 E HN 0.771 nan 8.360 nan 0.000 0.398 156 L N 1.650 122.816 121.223 -0.095 0.000 2.240 156 L HA -0.043 4.296 4.340 -0.001 0.000 0.211 156 L C 1.143 177.974 176.870 -0.064 0.000 1.106 156 L CA 0.957 55.739 54.840 -0.097 0.000 0.793 156 L CB 0.062 42.053 42.059 -0.114 0.000 0.927 156 L HN 0.433 nan 8.230 nan 0.000 0.446 157 T N -3.509 111.020 114.554 -0.041 0.000 2.916 157 T HA 0.438 4.788 4.350 -0.001 0.000 0.292 157 T C -0.300 174.388 174.700 -0.019 0.000 1.064 157 T CA -0.925 61.158 62.100 -0.028 0.000 1.011 157 T CB 2.115 70.973 68.868 -0.016 0.000 1.152 157 T HN -0.130 nan 8.240 nan 0.000 0.510 158 R N 0.566 121.056 120.500 -0.017 0.000 2.522 158 R HA 0.506 4.845 4.340 -0.001 0.000 0.284 158 R C -0.941 175.358 176.300 -0.001 0.000 1.032 158 R CA 0.063 56.156 56.100 -0.011 0.000 1.049 158 R CB -0.212 30.080 30.300 -0.013 0.000 0.956 158 R HN 0.584 nan 8.270 nan 0.000 0.422 159 V N 3.597 123.512 119.914 0.001 0.000 2.914 159 V HA 0.416 4.536 4.120 -0.001 0.000 0.314 159 V C -0.206 175.893 176.094 0.008 0.000 1.084 159 V CA -0.731 61.575 62.300 0.009 0.000 0.963 159 V CB 2.185 34.016 31.823 0.014 0.000 1.025 159 V HN 1.035 nan 8.190 nan 0.000 0.432 160 S N 1.200 116.906 115.700 0.011 0.000 2.713 160 S HA 0.286 4.756 4.470 -0.001 0.000 0.277 160 S C 1.388 175.995 174.600 0.011 0.000 1.168 160 S CA 0.141 58.347 58.200 0.009 0.000 0.994 160 S CB 1.308 64.513 63.200 0.009 0.000 1.054 160 S HN 1.019 nan 8.310 nan 0.000 0.555 161 S N 1.207 116.913 115.700 0.010 0.000 2.368 161 S HA -0.190 4.279 4.470 -0.001 0.000 0.225 161 S C 1.148 175.757 174.600 0.015 0.000 1.030 161 S CA 1.071 59.278 58.200 0.012 0.000 0.999 161 S CB -1.150 62.056 63.200 0.010 0.000 0.844 161 S HN 0.902 nan 8.310 nan 0.000 0.459 162 N N 1.965 120.673 118.700 0.014 0.000 2.652 162 N HA 0.190 4.929 4.740 -0.001 0.000 0.259 162 N C 0.879 176.401 175.510 0.019 0.000 1.240 162 N CA 0.477 53.536 53.050 0.016 0.000 0.951 162 N CB -0.835 37.660 38.487 0.014 0.000 1.281 162 N HN 0.584 nan 8.380 nan 0.000 0.507 163 G N 0.026 108.839 108.800 0.021 0.000 2.416 163 G HA2 -0.281 3.679 3.960 -0.001 0.000 0.301 163 G HA3 -0.281 3.679 3.960 -0.001 0.000 0.301 163 G C -0.511 174.406 174.900 0.028 0.000 0.985 163 G CA 0.474 45.590 45.100 0.026 0.000 0.934 163 G HN 0.471 nan 8.290 nan 0.000 0.513 164 S N 1.780 117.495 115.700 0.024 0.000 2.433 164 S HA 0.566 5.036 4.470 -0.001 0.000 0.310 164 S C -1.824 172.792 174.600 0.026 0.000 1.097 164 S CA -1.029 57.186 58.200 0.026 0.000 1.103 164 S CB 2.519 65.732 63.200 0.022 0.000 0.992 164 S HN 0.339 nan 8.310 nan 0.000 0.469 165 P HA 0.099 nan 4.420 nan 0.000 0.271 165 P C -0.896 176.419 177.300 0.025 0.000 1.216 165 P CA -0.407 62.712 63.100 0.032 0.000 0.771 165 P CB 0.549 32.277 31.700 0.045 0.000 0.864 166 Q N 1.268 121.077 119.800 0.014 0.000 2.214 166 Q HA 0.499 4.838 4.340 -0.001 0.000 0.251 166 Q C 0.767 176.767 176.000 -0.000 0.000 0.936 166 Q CA -0.413 55.392 55.803 0.004 0.000 0.894 166 Q CB 1.562 30.298 28.738 -0.003 0.000 1.252 166 Q HN 0.535 nan 8.270 nan 0.000 0.448 167 G N -0.224 108.569 108.800 -0.011 0.000 2.528 167 G HA2 0.309 4.268 3.960 -0.001 0.000 0.289 167 G HA3 0.309 4.268 3.960 -0.001 0.000 0.289 167 G C -0.146 174.733 174.900 -0.035 0.000 1.192 167 G CA -0.418 44.666 45.100 -0.027 0.000 0.921 167 G HN 0.630 nan 8.290 nan 0.000 0.512 168 S N -1.613 114.060 115.700 -0.045 0.000 3.581 168 S HA -0.182 4.288 4.470 -0.001 0.000 0.354 168 S C 0.587 175.166 174.600 -0.035 0.000 1.059 168 S CA 1.037 59.211 58.200 -0.044 0.000 1.060 168 S CB -1.379 61.793 63.200 -0.047 0.000 0.908 168 S HN 1.008 nan 8.310 nan 0.000 0.475 169 S N -0.509 115.173 115.700 -0.030 0.000 2.638 169 S HA 0.849 5.318 4.470 -0.001 0.000 0.298 169 S C -0.501 174.078 174.600 -0.034 0.000 1.111 169 S CA -0.219 57.963 58.200 -0.029 0.000 1.027 169 S CB 2.000 65.187 63.200 -0.022 0.000 1.064 169 S HN 0.687 nan 8.310 nan 0.000 0.525 170 V N 2.080 121.969 119.914 -0.042 0.000 2.969 170 V HA 0.871 4.991 4.120 -0.001 0.000 0.304 170 V C -0.308 175.751 176.094 -0.059 0.000 1.192 170 V CA 0.411 62.678 62.300 -0.054 0.000 0.962 170 V CB 1.680 33.465 31.823 -0.063 0.000 1.045 170 V HN 1.170 nan 8.190 nan 0.000 0.428 171 G N 4.925 113.683 108.800 -0.070 0.000 2.703 171 G HA2 0.780 4.739 3.960 -0.001 0.000 0.294 171 G HA3 0.780 4.739 3.960 -0.001 0.000 0.294 171 G C -1.835 173.019 174.900 -0.076 0.000 1.451 171 G CA -0.845 44.213 45.100 -0.069 0.000 0.869 171 G HN 0.782 nan 8.290 nan 0.000 0.516 172 R N -0.727 119.738 120.500 -0.058 0.000 2.740 172 R HA 0.776 5.115 4.340 -0.001 0.000 0.273 172 R C -0.968 175.314 176.300 -0.030 0.000 0.998 172 R CA -0.831 55.254 56.100 -0.025 0.000 0.900 172 R CB 2.655 32.979 30.300 0.040 0.000 1.223 172 R HN 0.874 nan 8.270 nan 0.000 0.466 173 A N 2.594 125.384 122.820 -0.050 0.000 2.332 173 A HA 0.653 4.973 4.320 -0.001 0.000 0.300 173 A C -1.405 176.196 177.584 0.028 0.000 1.153 173 A CA -0.549 51.470 52.037 -0.029 0.000 0.764 173 A CB 0.661 19.605 19.000 -0.093 0.000 1.174 173 A HN 0.379 nan 8.150 nan 0.000 0.467 174 L N 2.107 123.384 121.223 0.089 0.000 2.346 174 L HA 0.550 4.890 4.340 -0.001 0.000 0.274 174 L C -0.166 176.820 176.870 0.193 0.000 1.007 174 L CA -0.378 54.525 54.840 0.105 0.000 0.818 174 L CB 1.338 43.406 42.059 0.015 0.000 1.284 174 L HN 0.688 nan 8.230 nan 0.000 0.424 175 F N 1.101 121.093 119.950 0.070 0.000 2.518 175 F HA 0.018 4.544 4.527 -0.001 0.000 0.359 175 F C 1.079 176.863 175.800 -0.027 0.000 1.118 175 F CA 0.200 58.148 58.000 -0.087 0.000 1.287 175 F CB 0.479 39.260 39.000 -0.364 0.000 1.132 175 F HN 0.493 nan 8.300 nan 0.000 0.587 176 Y N 3.971 123.773 120.300 -0.831 0.000 2.181 176 Y HA 0.032 4.581 4.550 -0.001 0.000 0.288 176 Y C 1.216 176.893 175.900 -0.372 0.000 1.146 176 Y CA 1.403 59.173 58.100 -0.551 0.000 1.164 176 Y CB -0.493 37.627 38.460 -0.567 0.000 0.982 176 Y HN 0.551 nan 8.280 nan 0.000 0.515 177 A N 0.987 123.605 122.820 -0.336 0.000 2.328 177 A HA 0.410 4.729 4.320 -0.001 0.000 0.284 177 A C -2.437 175.248 177.584 0.168 0.000 1.160 177 A CA -1.463 50.587 52.037 0.022 0.000 0.818 177 A CB -0.243 18.895 19.000 0.231 0.000 1.087 177 A HN 0.130 nan 8.150 nan 0.000 0.504 178 P HA 0.308 nan 4.420 nan 0.000 0.272 178 P C -0.839 176.719 177.300 0.430 0.000 1.223 178 P CA -0.093 63.144 63.100 0.227 0.000 0.784 178 P CB 0.842 32.633 31.700 0.153 0.000 0.923 179 V N 2.228 122.355 119.914 0.355 0.000 2.495 179 V HA 0.203 4.322 4.120 -0.001 0.000 0.298 179 V C 0.063 176.148 176.094 -0.016 0.000 1.031 179 V CA -0.524 61.917 62.300 0.235 0.000 0.871 179 V CB 1.227 33.142 31.823 0.155 0.000 0.988 179 V HN 0.583 nan 8.190 nan 0.000 0.432 180 H N 3.690 122.425 119.070 -0.559 0.000 3.008 180 H HA 0.235 4.790 4.556 -0.001 0.000 0.268 180 H C 0.855 175.902 175.328 -0.468 0.000 1.323 180 H CA -0.532 54.843 56.048 -1.121 0.000 1.401 180 H CB 0.924 29.864 29.762 -1.370 0.000 1.556 180 H HN 0.685 nan 8.280 nan 0.000 0.502 181 I N 6.261 126.709 120.570 -0.203 0.000 2.353 181 I HA -0.089 4.081 4.170 -0.001 0.000 0.248 181 I C 0.232 176.386 176.117 0.062 0.000 1.119 181 I CA 0.744 62.042 61.300 -0.002 0.000 1.417 181 I CB 0.076 38.134 38.000 0.097 0.000 1.078 181 I HN 0.575 nan 8.210 nan 0.000 0.421 182 W N -0.488 120.700 121.300 -0.186 0.000 3.018 182 W HA 0.635 5.294 4.660 -0.001 0.000 0.352 182 W C -1.131 175.196 176.519 -0.320 0.000 1.230 182 W CA -0.777 56.455 57.345 -0.188 0.000 1.162 182 W CB 0.757 30.203 29.460 -0.024 0.000 1.483 182 W HN -0.129 nan 8.180 nan 0.000 0.584 183 E N 0.293 120.586 120.200 0.156 0.000 2.381 183 E HA 0.250 4.599 4.350 -0.001 0.000 0.286 183 E C 0.004 176.805 176.600 0.335 0.000 0.960 183 E CA -0.304 56.138 56.400 0.070 0.000 0.793 183 E CB 2.347 31.948 29.700 -0.164 0.000 1.225 183 E HN 0.351 nan 8.360 nan 0.000 0.420 184 S N 1.316 117.244 115.700 0.380 0.000 2.359 184 S HA -0.182 4.287 4.470 -0.001 0.000 0.223 184 S C 1.156 175.846 174.600 0.149 0.000 1.039 184 S CA 1.631 59.999 58.200 0.281 0.000 1.042 184 S CB -0.346 63.000 63.200 0.243 0.000 0.915 184 S HN 0.636 nan 8.310 nan 0.000 0.439 185 S N 1.458 117.227 115.700 0.114 0.000 4.139 185 S HA 0.655 5.125 4.470 -0.001 0.000 0.215 185 S C -0.300 174.330 174.600 0.050 0.000 1.390 185 S CA -0.391 57.852 58.200 0.071 0.000 0.885 185 S CB -0.249 62.989 63.200 0.063 0.000 1.560 185 S HN 0.524 nan 8.310 nan 0.000 0.449 186 A N 2.172 125.021 122.820 0.047 0.000 2.429 186 A HA 0.634 4.954 4.320 -0.001 0.000 0.289 186 A C 0.579 178.173 177.584 0.017 0.000 1.043 186 A CA -0.816 51.234 52.037 0.023 0.000 0.722 186 A CB 0.981 19.991 19.000 0.017 0.000 1.243 186 A HN 0.386 nan 8.150 nan 0.000 0.415 187 V N 1.864 121.779 119.914 0.002 0.000 2.270 187 V HA -0.068 4.052 4.120 -0.001 0.000 0.245 187 V C 0.838 176.923 176.094 -0.016 0.000 1.043 187 V CA 1.975 64.272 62.300 -0.006 0.000 1.014 187 V CB -0.559 31.258 31.823 -0.011 0.000 0.645 187 V HN 0.686 nan 8.190 nan 0.000 0.447 188 V N -1.502 118.399 119.914 -0.020 0.000 2.925 188 V HA 0.908 5.027 4.120 -0.001 0.000 0.311 188 V C -0.542 175.542 176.094 -0.017 0.000 1.104 188 V CA -0.276 62.005 62.300 -0.031 0.000 0.954 188 V CB 1.591 33.386 31.823 -0.047 0.000 1.022 188 V HN 0.323 nan 8.190 nan 0.000 0.427 189 A N 2.294 125.111 122.820 -0.005 0.000 2.520 189 A HA 1.014 5.334 4.320 -0.001 0.000 0.298 189 A C -0.529 177.084 177.584 0.048 0.000 1.051 189 A CA -0.045 52.017 52.037 0.041 0.000 0.690 189 A CB 2.070 21.139 19.000 0.114 0.000 1.281 189 A HN 1.764 nan 8.150 nan 0.000 0.402 190 S N 0.231 115.973 115.700 0.072 0.000 2.552 190 S HA 0.839 5.309 4.470 -0.001 0.000 0.272 190 S C -0.863 173.795 174.600 0.097 0.000 1.150 190 S CA -0.605 57.618 58.200 0.039 0.000 0.849 190 S CB 0.836 63.981 63.200 -0.091 0.000 1.113 190 S HN 1.942 nan 8.310 nan 0.000 0.458 191 F N -0.524 119.438 119.950 0.021 0.000 2.629 191 F HA 0.934 5.461 4.527 -0.001 0.000 0.316 191 F C -0.681 175.003 175.800 -0.193 0.000 1.081 191 F CA -0.809 57.092 58.000 -0.164 0.000 0.954 191 F CB 1.581 40.541 39.000 -0.066 0.000 1.337 191 F HN 0.903 nan 8.300 nan 0.000 0.474 192 E N 1.235 121.351 120.200 -0.140 0.000 2.321 192 E HA 0.720 5.069 4.350 -0.001 0.000 0.278 192 E C -2.001 174.474 176.600 -0.208 0.000 0.902 192 E CA -1.036 55.244 56.400 -0.201 0.000 0.758 192 E CB 2.221 31.801 29.700 -0.200 0.000 1.213 192 E HN 1.158 nan 8.360 nan 0.000 0.426 193 A N 2.504 125.189 122.820 -0.226 0.000 2.475 193 A HA 0.835 5.155 4.320 -0.001 0.000 0.301 193 A C -1.062 176.438 177.584 -0.140 0.000 1.059 193 A CA -0.509 51.459 52.037 -0.115 0.000 0.710 193 A CB 2.230 21.079 19.000 -0.251 0.000 1.288 193 A HN 0.467 nan 8.150 nan 0.000 0.408 194 T N 1.373 116.030 114.554 0.172 0.000 2.956 194 T HA 0.713 5.062 4.350 -0.001 0.000 0.312 194 T C -1.162 173.878 174.700 0.567 0.000 1.151 194 T CA -0.252 62.003 62.100 0.260 0.000 1.024 194 T CB 1.051 70.071 68.868 0.254 0.000 1.140 194 T HN 1.364 nan 8.240 nan 0.000 0.473 195 F N -0.853 119.268 119.950 0.286 0.000 2.650 195 F HA 0.738 5.264 4.527 -0.001 0.000 0.310 195 F C -0.525 175.456 175.800 0.302 0.000 1.112 195 F CA -1.097 57.107 58.000 0.340 0.000 0.986 195 F CB 0.937 40.117 39.000 0.299 0.000 1.285 195 F HN 0.574 nan 8.300 nan 0.000 0.440 196 T N 1.126 115.930 114.554 0.417 0.000 2.824 196 T HA 0.826 5.175 4.350 -0.001 0.000 0.280 196 T C -0.923 173.983 174.700 0.344 0.000 0.995 196 T CA -0.498 61.711 62.100 0.181 0.000 1.009 196 T CB 1.430 70.363 68.868 0.109 0.000 0.955 196 T HN 0.979 nan 8.240 nan 0.000 0.452 197 F N 0.736 120.804 119.950 0.197 0.000 2.650 197 F HA 0.812 5.339 4.527 -0.001 0.000 0.320 197 F C -1.715 174.202 175.800 0.195 0.000 1.091 197 F CA -1.910 56.230 58.000 0.233 0.000 0.962 197 F CB 1.702 40.887 39.000 0.308 0.000 1.363 197 F HN 0.611 nan 8.300 nan 0.000 0.482 198 L N 3.285 124.727 121.223 0.366 0.000 2.457 198 L HA 0.557 4.896 4.340 -0.001 0.000 0.266 198 L C -1.611 175.454 176.870 0.326 0.000 0.979 198 L CA -0.476 54.520 54.840 0.261 0.000 0.857 198 L CB 1.483 43.639 42.059 0.160 0.000 1.213 198 L HN 0.702 nan 8.230 nan 0.000 0.418 199 I N 5.727 126.526 120.570 0.381 0.000 2.355 199 I HA 0.360 4.530 4.170 -0.001 0.000 0.288 199 I C -0.541 175.691 176.117 0.192 0.000 0.999 199 I CA -0.456 61.025 61.300 0.301 0.000 1.163 199 I CB 1.669 39.895 38.000 0.377 0.000 1.316 199 I HN 0.492 nan 8.210 nan 0.000 0.454 200 K N 4.005 124.485 120.400 0.134 0.000 2.501 200 K HA 0.707 5.027 4.320 -0.001 0.000 0.252 200 K C -1.172 175.473 176.600 0.075 0.000 0.934 200 K CA -0.699 55.641 56.287 0.089 0.000 0.797 200 K CB 2.164 34.708 32.500 0.074 0.000 1.270 200 K HN 0.475 nan 8.250 nan 0.000 0.431 201 S N 1.667 117.403 115.700 0.059 0.000 2.707 201 S HA 0.347 4.817 4.470 -0.001 0.000 0.303 201 S C -2.278 172.353 174.600 0.051 0.000 1.132 201 S CA -1.306 56.931 58.200 0.062 0.000 1.046 201 S CB 1.694 64.936 63.200 0.070 0.000 1.004 201 S HN 0.474 nan 8.310 nan 0.000 0.483 202 P HA -0.222 nan 4.420 nan 0.000 0.214 202 P C 0.747 178.070 177.300 0.038 0.000 1.172 202 P CA 1.947 65.071 63.100 0.039 0.000 0.925 202 P CB -0.181 31.542 31.700 0.038 0.000 0.793 203 D N -1.915 118.515 120.400 0.049 0.000 2.392 203 D HA -0.024 4.615 4.640 -0.001 0.000 0.228 203 D C -0.025 176.309 176.300 0.057 0.000 1.003 203 D CA 0.600 54.630 54.000 0.049 0.000 0.917 203 D CB -0.894 39.939 40.800 0.056 0.000 0.890 203 D HN -0.065 nan 8.370 nan 0.000 0.532 204 S N -0.510 115.224 115.700 0.056 0.000 3.812 204 S HA -0.246 4.223 4.470 -0.001 0.000 0.341 204 S C -0.332 174.317 174.600 0.082 0.000 1.057 204 S CA 0.423 58.650 58.200 0.046 0.000 1.015 204 S CB -2.309 60.906 63.200 0.025 0.000 0.893 204 S HN 0.778 nan 8.310 nan 0.000 0.476 205 H N 0.088 119.131 119.070 -0.044 0.000 2.596 205 H HA 0.288 4.843 4.556 -0.001 0.000 0.240 205 H C -3.102 172.183 175.328 -0.070 0.000 1.406 205 H CA -1.402 54.575 56.048 -0.119 0.000 1.504 205 H CB 0.977 30.596 29.762 -0.239 0.000 1.688 205 H HN 0.196 nan 8.280 nan 0.000 0.546 206 P HA 0.410 nan 4.420 nan 0.000 0.274 206 P C -1.116 176.211 177.300 0.045 0.000 1.237 206 P CA -0.250 62.856 63.100 0.010 0.000 0.793 206 P CB 1.405 33.110 31.700 0.007 0.000 0.977 207 A N 1.101 123.983 122.820 0.102 0.000 2.580 207 A HA 0.327 4.647 4.320 -0.001 0.000 0.301 207 A C -0.467 177.172 177.584 0.091 0.000 1.054 207 A CA -0.451 51.658 52.037 0.121 0.000 0.751 207 A CB 0.385 19.427 19.000 0.070 0.000 1.275 207 A HN 0.484 nan 8.150 nan 0.000 0.403 208 D N 0.335 120.787 120.400 0.085 0.000 2.473 208 D HA 0.416 5.056 4.640 -0.001 0.000 0.242 208 D C 0.743 177.115 176.300 0.120 0.000 1.106 208 D CA 1.378 55.446 54.000 0.114 0.000 0.854 208 D CB 1.497 42.347 40.800 0.084 0.000 1.192 208 D HN 1.575 nan 8.370 nan 0.000 0.503 209 G N 0.841 109.699 108.800 0.096 0.000 2.339 209 G HA2 0.111 4.071 3.960 -0.001 0.000 0.381 209 G HA3 0.111 4.071 3.960 -0.001 0.000 0.381 209 G C -1.437 173.483 174.900 0.033 0.000 1.400 209 G CA -0.912 44.243 45.100 0.093 0.000 1.002 209 G HN 0.008 nan 8.290 nan 0.000 0.633 210 I N 0.347 120.913 120.570 -0.007 0.000 2.822 210 I HA 0.797 4.966 4.170 -0.001 0.000 0.312 210 I C 0.576 176.669 176.117 -0.040 0.000 1.011 210 I CA -0.839 60.428 61.300 -0.056 0.000 1.105 210 I CB 2.082 40.016 38.000 -0.110 0.000 1.291 210 I HN 1.138 nan 8.210 nan 0.000 0.474 211 A N 3.524 126.322 122.820 -0.037 0.000 2.488 211 A HA 0.567 4.886 4.320 -0.001 0.000 0.295 211 A C -1.462 176.168 177.584 0.076 0.000 1.045 211 A CA -0.382 51.682 52.037 0.045 0.000 0.703 211 A CB 1.131 20.154 19.000 0.038 0.000 1.271 211 A HN 0.539 nan 8.150 nan 0.000 0.400 212 F N 3.956 123.928 119.950 0.036 0.000 2.411 212 F HA 0.745 5.271 4.527 -0.001 0.000 0.350 212 F C -0.742 175.140 175.800 0.137 0.000 1.114 212 F CA -1.117 56.883 58.000 0.000 0.000 1.135 212 F CB 0.525 39.603 39.000 0.131 0.000 1.120 212 F HN 0.578 nan 8.300 nan 0.000 0.495 213 F N 5.406 124.833 119.950 -0.872 0.000 2.603 213 F HA 0.837 5.363 4.527 -0.001 0.000 0.317 213 F C -1.927 173.429 175.800 -0.740 0.000 1.066 213 F CA -1.734 55.884 58.000 -0.637 0.000 0.941 213 F CB 1.130 39.918 39.000 -0.354 0.000 1.291 213 F HN 0.252 nan 8.300 nan 0.000 0.472 214 I N 2.464 122.828 120.570 -0.343 0.000 2.498 214 I HA 0.646 4.815 4.170 -0.001 0.000 0.290 214 I C -0.587 175.513 176.117 -0.029 0.000 1.032 214 I CA -0.382 60.730 61.300 -0.312 0.000 1.073 214 I CB 2.179 40.038 38.000 -0.234 0.000 1.251 214 I HN 0.930 nan 8.210 nan 0.000 0.426 215 S N 3.933 119.624 115.700 -0.015 0.000 2.705 215 S HA 0.514 4.983 4.470 -0.001 0.000 0.280 215 S C -1.070 173.556 174.600 0.043 0.000 1.174 215 S CA -1.148 57.099 58.200 0.078 0.000 0.823 215 S CB 1.392 64.715 63.200 0.204 0.000 1.162 215 S HN 0.632 nan 8.310 nan 0.000 0.487 216 N N 0.396 119.125 118.700 0.049 0.000 2.441 216 N HA 0.098 4.838 4.740 -0.001 0.000 0.251 216 N C 1.116 176.641 175.510 0.024 0.000 1.242 216 N CA -0.356 52.718 53.050 0.041 0.000 0.898 216 N CB 0.344 38.851 38.487 0.033 0.000 1.100 216 N HN 0.694 nan 8.380 nan 0.000 0.443 217 I N 0.192 120.773 120.570 0.017 0.000 2.185 217 I HA -0.329 3.841 4.170 -0.001 0.000 0.246 217 I C 1.328 177.422 176.117 -0.038 0.000 1.088 217 I CA 1.749 63.040 61.300 -0.015 0.000 1.347 217 I CB -0.364 37.620 38.000 -0.027 0.000 1.041 217 I HN 0.635 nan 8.210 nan 0.000 0.415 218 D N 0.051 120.432 120.400 -0.031 0.000 2.325 218 D HA -0.010 4.629 4.640 -0.001 0.000 0.234 218 D C 0.820 177.102 176.300 -0.029 0.000 1.122 218 D CA 0.012 53.989 54.000 -0.039 0.000 0.850 218 D CB -0.300 40.476 40.800 -0.040 0.000 0.921 218 D HN 0.092 nan 8.370 nan 0.000 0.513 219 S N 0.262 115.954 115.700 -0.014 0.000 2.573 219 S HA 0.352 4.821 4.470 -0.001 0.000 0.277 219 S C 0.092 174.676 174.600 -0.028 0.000 1.346 219 S CA -0.243 57.948 58.200 -0.016 0.000 1.034 219 S CB 0.346 63.558 63.200 0.020 0.000 0.879 219 S HN 0.425 nan 8.310 nan 0.000 0.528 220 S N 3.169 118.833 115.700 -0.059 0.000 2.596 220 S HA 0.490 4.959 4.470 -0.001 0.000 0.270 220 S C -0.666 173.869 174.600 -0.109 0.000 1.155 220 S CA -1.024 57.136 58.200 -0.067 0.000 0.827 220 S CB 0.346 63.514 63.200 -0.053 0.000 1.130 220 S HN 0.717 nan 8.310 nan 0.000 0.467 221 I N 3.314 123.818 120.570 -0.109 0.000 2.752 221 I HA 0.132 4.302 4.170 -0.001 0.000 0.286 221 I C -1.560 174.490 176.117 -0.113 0.000 1.180 221 I CA -0.873 60.346 61.300 -0.135 0.000 1.404 221 I CB 0.034 37.968 38.000 -0.110 0.000 1.389 221 I HN 0.517 nan 8.210 nan 0.000 0.549 222 P HA 0.092 nan 4.420 nan 0.000 0.276 222 P C -0.550 176.711 177.300 -0.066 0.000 1.261 222 P CA -0.558 62.487 63.100 -0.093 0.000 0.800 222 P CB 0.577 32.214 31.700 -0.105 0.000 1.066 223 S N -0.751 114.922 115.700 -0.045 0.000 2.998 223 S HA 0.124 4.594 4.470 -0.001 0.000 0.348 223 S C 1.213 175.796 174.600 -0.028 0.000 1.210 223 S CA 0.111 58.292 58.200 -0.032 0.000 1.118 223 S CB -1.789 61.398 63.200 -0.021 0.000 0.832 223 S HN 0.993 nan 8.310 nan 0.000 0.516 224 G N 3.211 111.992 108.800 -0.030 0.000 2.424 224 G HA2 -0.260 3.699 3.960 -0.001 0.000 0.294 224 G HA3 -0.260 3.699 3.960 -0.001 0.000 0.294 224 G C 0.502 175.388 174.900 -0.023 0.000 0.939 224 G CA 0.261 45.345 45.100 -0.027 0.000 1.143 224 G HN 1.819 nan 8.290 nan 0.000 0.507 225 S N -0.944 114.734 115.700 -0.037 0.000 2.685 225 S HA 0.352 4.821 4.470 -0.001 0.000 0.240 225 S C 0.940 175.519 174.600 -0.035 0.000 0.967 225 S CA 0.366 58.546 58.200 -0.034 0.000 1.009 225 S CB 0.434 63.589 63.200 -0.076 0.000 0.776 225 S HN 0.551 nan 8.310 nan 0.000 0.467 226 T N 1.999 116.534 114.554 -0.031 0.000 2.860 226 T HA 0.580 4.929 4.350 -0.001 0.000 0.299 226 T C 1.307 175.998 174.700 -0.015 0.000 1.045 226 T CA 0.214 62.295 62.100 -0.031 0.000 1.071 226 T CB 0.462 69.309 68.868 -0.035 0.000 0.985 226 T HN 0.820 nan 8.240 nan 0.000 0.537 227 G N 2.482 111.273 108.800 -0.015 0.000 2.531 227 G HA2 -0.366 3.593 3.960 -0.001 0.000 0.274 227 G HA3 -0.366 3.593 3.960 -0.001 0.000 0.274 227 G C 0.878 175.799 174.900 0.035 0.000 1.159 227 G CA 0.516 45.615 45.100 -0.002 0.000 0.969 227 G HN 0.885 nan 8.290 nan 0.000 0.554 228 R N 0.684 121.220 120.500 0.059 0.000 2.200 228 R HA 0.171 4.510 4.340 -0.001 0.000 0.234 228 R C 2.372 178.733 176.300 0.103 0.000 1.127 228 R CA 1.985 58.145 56.100 0.101 0.000 0.989 228 R CB -0.536 29.837 30.300 0.120 0.000 0.869 228 R HN 0.471 nan 8.270 nan 0.000 0.459 229 L N 1.184 122.460 121.223 0.089 0.000 2.627 229 L HA 0.198 4.537 4.340 -0.001 0.000 0.233 229 L C 0.325 177.265 176.870 0.116 0.000 1.144 229 L CA -0.029 54.899 54.840 0.146 0.000 0.892 229 L CB -0.370 41.761 42.059 0.121 0.000 1.039 229 L HN 0.204 nan 8.230 nan 0.000 0.442 230 L N 0.702 121.957 121.223 0.052 0.000 3.991 230 L HA -0.324 4.015 4.340 -0.001 0.000 0.437 230 L C 1.248 178.045 176.870 -0.121 0.000 1.138 230 L CA 0.554 55.387 54.840 -0.012 0.000 0.964 230 L CB -2.362 39.714 42.059 0.027 0.000 1.867 230 L HN 0.575 nan 8.230 nan 0.000 1.028 231 G N -1.327 107.391 108.800 -0.136 0.000 2.153 231 G HA2 -0.320 3.639 3.960 -0.001 0.000 0.252 231 G HA3 -0.320 3.639 3.960 -0.001 0.000 0.252 231 G C 0.562 175.227 174.900 -0.392 0.000 0.994 231 G CA 0.559 45.528 45.100 -0.218 0.000 0.698 231 G HN 0.468 nan 8.290 nan 0.000 0.521 232 L N -2.467 118.460 121.223 -0.493 0.000 2.730 232 L HA 0.491 4.831 4.340 -0.001 0.000 0.236 232 L C 0.473 176.750 176.870 -0.988 0.000 1.061 232 L CA -0.108 54.191 54.840 -0.902 0.000 0.898 232 L CB 0.251 41.532 42.059 -1.297 0.000 1.270 232 L HN 0.088 nan 8.230 nan 0.000 0.500 233 F N 0.886 120.761 119.950 -0.125 0.000 2.469 233 F HA 0.418 4.944 4.527 -0.001 0.000 0.332 233 F C -1.586 174.175 175.800 -0.066 0.000 1.103 233 F CA -2.289 55.661 58.000 -0.083 0.000 0.979 233 F CB 0.701 39.665 39.000 -0.061 0.000 1.137 233 F HN -0.288 nan 8.300 nan 0.000 0.463 234 P HA -0.018 nan 4.420 nan 0.000 0.224 234 P C -0.669 176.663 177.300 0.052 0.000 1.157 234 P CA 1.068 64.194 63.100 0.044 0.000 0.799 234 P CB 0.292 32.009 31.700 0.028 0.000 0.809 235 D N -1.945 118.502 120.400 0.079 0.000 2.664 235 D HA 0.468 5.107 4.640 -0.001 0.000 0.292 235 D C -0.442 175.882 176.300 0.040 0.000 1.214 235 D CA -0.990 53.038 54.000 0.046 0.000 0.932 235 D CB 0.083 40.898 40.800 0.025 0.000 1.420 235 D HN -0.160 nan 8.370 nan 0.000 0.471 236 A N -0.162 122.661 122.820 0.004 0.000 2.507 236 A HA 0.254 4.573 4.320 -0.001 0.000 0.270 236 A C 0.064 177.609 177.584 -0.065 0.000 1.318 236 A CA -0.440 51.577 52.037 -0.035 0.000 0.924 236 A CB -0.895 18.095 19.000 -0.016 0.000 1.061 236 A HN 0.386 nan 8.150 nan 0.000 0.516 237 N N 0.000 118.668 118.700 -0.053 0.000 1.763 237 N HA 0.000 4.739 4.740 -0.001 0.000 0.220 237 N CA 0.000 53.017 53.050 -0.056 0.000 0.885 237 N CB 0.000 38.470 38.487 -0.029 0.000 1.341 237 N HN 0.000 nan 8.380 nan 0.000 0.667