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 1dq5_1_A 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 0.000 177.591 177.584 0.011 0.000 1.274 1 A CA 0.000 52.042 52.037 0.008 0.000 0.836 1 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 2 D N 2.019 122.419 120.400 -0.001 0.000 2.419 2 D HA 0.407 5.047 4.640 0.001 0.000 0.236 2 D C -0.318 175.994 176.300 0.021 0.000 1.165 2 D CA 0.922 54.920 54.000 -0.003 0.000 0.882 2 D CB 0.414 41.187 40.800 -0.044 0.000 1.201 2 D HN 0.322 nan 8.370 nan 0.000 0.443 3 T N 2.284 116.855 114.554 0.028 0.000 2.743 3 T HA 0.435 4.786 4.350 0.001 0.000 0.292 3 T C 0.161 174.891 174.700 0.050 0.000 0.972 3 T CA -0.574 61.556 62.100 0.050 0.000 0.967 3 T CB 0.551 69.450 68.868 0.051 0.000 0.926 3 T HN 0.122 nan 8.240 nan 0.000 0.459 4 I N 3.488 124.104 120.570 0.077 0.000 2.545 4 I HA 0.458 4.628 4.170 0.001 0.000 0.292 4 I C -0.564 175.630 176.117 0.128 0.000 1.040 4 I CA -0.968 60.364 61.300 0.053 0.000 1.068 4 I CB 2.210 40.133 38.000 -0.128 0.000 1.251 4 I HN 0.309 nan 8.210 nan 0.000 0.424 5 V N 5.038 125.018 119.914 0.109 0.000 2.407 5 V HA 0.821 4.942 4.120 0.001 0.000 0.291 5 V C 0.013 176.181 176.094 0.124 0.000 1.018 5 V CA -0.371 62.007 62.300 0.130 0.000 0.842 5 V CB 1.614 33.502 31.823 0.109 0.000 0.996 5 V HN 0.913 nan 8.190 nan 0.000 0.426 6 A N 4.419 127.339 122.820 0.167 0.000 2.515 6 A HA 0.918 5.238 4.320 0.001 0.000 0.296 6 A C -1.316 176.388 177.584 0.200 0.000 1.094 6 A CA -0.615 51.514 52.037 0.153 0.000 0.718 6 A CB 2.248 21.314 19.000 0.110 0.000 1.307 6 A HN 0.561 nan 8.150 nan 0.000 0.408 7 V N 2.324 122.382 119.914 0.240 0.000 2.334 7 V HA 0.379 4.499 4.120 0.001 0.000 0.281 7 V C -0.100 176.083 176.094 0.148 0.000 1.016 7 V CA -0.320 62.115 62.300 0.224 0.000 0.832 7 V CB 1.002 32.999 31.823 0.291 0.000 0.999 7 V HN 0.985 nan 8.190 nan 0.000 0.439 8 E N 5.388 125.639 120.200 0.086 0.000 2.214 8 E HA 0.685 5.035 4.350 0.001 0.000 0.274 8 E C -1.433 175.117 176.600 -0.084 0.000 0.977 8 E CA -0.980 55.436 56.400 0.026 0.000 0.827 8 E CB 1.943 31.682 29.700 0.065 0.000 1.130 8 E HN 0.356 nan 8.360 nan 0.000 0.394 9 L N 2.895 124.028 121.223 -0.149 0.000 2.356 9 L HA 0.246 4.587 4.340 0.001 0.000 0.264 9 L C -0.812 176.049 176.870 -0.016 0.000 1.029 9 L CA -0.348 54.290 54.840 -0.338 0.000 0.897 9 L CB 0.978 42.632 42.059 -0.675 0.000 1.256 9 L HN 0.608 nan 8.230 nan 0.000 0.444 10 D N 0.755 121.120 120.400 -0.059 0.000 2.359 10 D HA 0.161 4.801 4.640 0.001 0.000 0.230 10 D C 1.202 177.505 176.300 0.004 0.000 1.118 10 D CA 0.006 53.941 54.000 -0.108 0.000 0.844 10 D CB 1.442 41.958 40.800 -0.472 0.000 1.059 10 D HN 0.574 nan 8.370 nan 0.000 0.493 11 T N 1.139 115.786 114.554 0.155 0.000 3.067 11 T HA 0.001 4.352 4.350 0.001 0.000 0.257 11 T C 0.641 175.418 174.700 0.129 0.000 1.105 11 T CA 0.278 62.463 62.100 0.142 0.000 1.104 11 T CB -0.090 68.868 68.868 0.151 0.000 0.925 11 T HN 0.348 nan 8.240 nan 0.000 0.498 12 Y N 3.371 123.688 120.300 0.028 0.000 2.331 12 Y HA 0.450 5.000 4.550 0.001 0.000 0.334 12 Y C -2.800 173.132 175.900 0.054 0.000 0.960 12 Y CA -3.156 54.947 58.100 0.004 0.000 1.130 12 Y CB 2.059 40.497 38.460 -0.038 0.000 1.164 12 Y HN -0.074 nan 8.280 nan 0.000 0.458 13 P HA 0.093 nan 4.420 nan 0.000 0.271 13 P C -1.317 175.945 177.300 -0.063 0.000 1.380 13 P CA 0.136 63.161 63.100 -0.124 0.000 0.992 13 P CB -0.077 31.479 31.700 -0.240 0.000 1.230 14 N N 1.526 120.296 118.700 0.116 0.000 2.868 14 N HA 0.058 4.798 4.740 0.001 0.000 0.252 14 N C 1.443 176.963 175.510 0.017 0.000 1.130 14 N CA -0.198 52.929 53.050 0.129 0.000 1.026 14 N CB 0.124 38.705 38.487 0.156 0.000 1.335 14 N HN 0.313 nan 8.380 nan 0.000 0.516 15 T N -2.601 111.931 114.554 -0.037 0.000 3.098 15 T HA -0.177 4.173 4.350 0.001 0.000 0.266 15 T C 1.248 175.916 174.700 -0.053 0.000 1.145 15 T CA 0.751 62.804 62.100 -0.079 0.000 1.092 15 T CB -0.087 68.716 68.868 -0.108 0.000 0.908 15 T HN 0.415 nan 8.240 nan 0.000 0.526 16 D N 2.612 122.999 120.400 -0.022 0.000 2.269 16 D HA -0.080 4.560 4.640 0.001 0.000 0.208 16 D C 1.663 177.951 176.300 -0.020 0.000 0.963 16 D CA 0.683 54.674 54.000 -0.015 0.000 0.864 16 D CB -0.386 40.416 40.800 0.004 0.000 0.936 16 D HN 0.772 nan 8.370 nan 0.000 0.505 17 I N -5.046 115.512 120.570 -0.019 0.000 3.856 17 I HA 0.596 4.766 4.170 0.001 0.000 0.330 17 I C 1.083 177.170 176.117 -0.049 0.000 1.546 17 I CA -0.131 61.152 61.300 -0.028 0.000 1.132 17 I CB 0.859 38.853 38.000 -0.011 0.000 1.157 17 I HN 0.035 nan 8.210 nan 0.000 0.440 18 G N 0.634 109.396 108.800 -0.064 0.000 2.176 18 G HA2 -0.235 3.725 3.960 0.001 0.000 0.232 18 G HA3 -0.235 3.725 3.960 0.001 0.000 0.232 18 G C -0.260 174.549 174.900 -0.152 0.000 0.986 18 G CA 0.072 45.114 45.100 -0.097 0.000 0.643 18 G HN 0.482 nan 8.290 nan 0.000 0.522 19 D N 2.313 122.622 120.400 -0.151 0.000 2.399 19 D HA 0.411 5.051 4.640 0.001 0.000 0.241 19 D C -1.160 174.881 176.300 -0.433 0.000 1.133 19 D CA -0.804 53.005 54.000 -0.318 0.000 0.890 19 D CB 1.099 41.837 40.800 -0.102 0.000 1.201 19 D HN 0.238 nan 8.370 nan 0.000 0.432 20 P HA 0.025 nan 4.420 nan 0.000 0.280 20 P C 0.161 177.037 177.300 -0.707 0.000 1.278 20 P CA -0.305 62.341 63.100 -0.756 0.000 0.787 20 P CB 0.488 31.497 31.700 -1.152 0.000 1.163 21 S N -1.276 113.995 115.700 -0.715 0.000 2.754 21 S HA 0.116 4.587 4.470 0.001 0.000 0.223 21 S C -0.130 174.375 174.600 -0.158 0.000 0.951 21 S CA 0.168 58.170 58.200 -0.329 0.000 0.954 21 S CB -1.234 61.897 63.200 -0.116 0.000 0.780 21 S HN 0.445 nan 8.310 nan 0.000 0.509 22 Y N -2.592 117.719 120.300 0.018 0.000 2.670 22 Y HA 0.622 5.172 4.550 0.001 0.000 0.334 22 Y C -3.473 172.550 175.900 0.206 0.000 1.185 22 Y CA -3.638 54.493 58.100 0.053 0.000 1.053 22 Y CB -0.328 38.161 38.460 0.049 0.000 1.298 22 Y HN -0.268 nan 8.280 nan 0.000 0.459 23 P HA 0.146 nan 4.420 nan 0.000 0.265 23 P C -0.868 176.772 177.300 0.567 0.000 1.193 23 P CA 0.871 64.142 63.100 0.284 0.000 0.765 23 P CB 0.164 31.866 31.700 0.003 0.000 0.823 24 H N 1.908 121.281 119.070 0.505 0.000 2.990 24 H HA 0.564 5.121 4.556 0.001 0.000 0.343 24 H C -0.557 174.974 175.328 0.339 0.000 1.270 24 H CA -1.182 55.150 56.048 0.473 0.000 1.118 24 H CB 0.962 30.917 29.762 0.322 0.000 1.861 24 H HN 0.253 nan 8.280 nan 0.000 0.544 25 I N -0.620 120.113 120.570 0.272 0.000 2.460 25 I HA 0.845 5.016 4.170 0.001 0.000 0.298 25 I C -0.089 176.117 176.117 0.149 0.000 0.989 25 I CA -0.852 60.466 61.300 0.030 0.000 1.173 25 I CB 1.970 39.896 38.000 -0.123 0.000 1.338 25 I HN 0.729 nan 8.210 nan 0.000 0.456 26 G N 4.874 113.744 108.800 0.117 0.000 2.672 26 G HA2 0.706 4.667 3.960 0.001 0.000 0.292 26 G HA3 0.706 4.667 3.960 0.001 0.000 0.292 26 G C -1.580 173.370 174.900 0.083 0.000 1.375 26 G CA -0.775 44.399 45.100 0.124 0.000 0.890 26 G HN 0.589 nan 8.290 nan 0.000 0.476 27 I N 1.273 121.866 120.570 0.039 0.000 2.362 27 I HA 0.279 4.449 4.170 0.001 0.000 0.289 27 I C -1.097 175.023 176.117 0.005 0.000 0.994 27 I CA -0.633 60.698 61.300 0.050 0.000 1.158 27 I CB 1.903 39.939 38.000 0.060 0.000 1.315 27 I HN 0.189 nan 8.210 nan 0.000 0.451 28 D N 8.045 128.494 120.400 0.081 0.000 2.349 28 D HA 0.408 5.048 4.640 0.001 0.000 0.232 28 D C -0.328 176.048 176.300 0.125 0.000 1.071 28 D CA -0.144 53.906 54.000 0.083 0.000 0.832 28 D CB 1.932 42.860 40.800 0.214 0.000 1.086 28 D HN 0.169 nan 8.370 nan 0.000 0.504 29 I N 2.528 123.137 120.570 0.065 0.000 2.354 29 I HA 0.117 4.287 4.170 0.001 0.000 0.286 29 I C 0.975 177.144 176.117 0.086 0.000 1.007 29 I CA -0.487 60.880 61.300 0.111 0.000 1.167 29 I CB 0.929 39.009 38.000 0.134 0.000 1.320 29 I HN 0.380 nan 8.210 nan 0.000 0.458 30 K N 2.079 122.574 120.400 0.158 0.000 3.185 30 K HA -0.229 4.092 4.320 0.001 0.000 0.298 30 K C 0.300 176.908 176.600 0.014 0.000 1.178 30 K CA 1.137 57.521 56.287 0.163 0.000 0.882 30 K CB -1.006 31.549 32.500 0.092 0.000 1.218 30 K HN 0.752 nan 8.250 nan 0.000 0.454 31 S N -1.103 114.439 115.700 -0.264 0.000 2.550 31 S HA 0.340 4.811 4.470 0.001 0.000 0.270 31 S C 0.278 174.236 174.600 -1.069 0.000 1.145 31 S CA -0.352 57.450 58.200 -0.663 0.000 0.852 31 S CB 2.392 65.409 63.200 -0.306 0.000 1.119 31 S HN 0.006 nan 8.310 nan 0.000 0.465 32 V N 2.908 122.066 119.914 -1.259 0.000 2.970 32 V HA 0.149 4.270 4.120 0.001 0.000 0.260 32 V C 0.863 176.789 176.094 -0.280 0.000 1.100 32 V CA 1.103 62.959 62.300 -0.740 0.000 1.122 32 V CB -0.631 30.966 31.823 -0.377 0.000 0.721 32 V HN 0.734 nan 8.190 nan 0.000 0.483 33 R N 1.570 121.910 120.500 -0.267 0.000 2.308 33 R HA 0.286 4.627 4.340 0.001 0.000 0.325 33 R C 0.401 176.616 176.300 -0.141 0.000 1.161 33 R CA -0.031 55.976 56.100 -0.155 0.000 1.022 33 R CB 0.265 30.485 30.300 -0.134 0.000 1.091 33 R HN 0.307 nan 8.270 nan 0.000 0.497 34 S N 2.757 118.399 115.700 -0.097 0.000 2.561 34 S HA -0.047 4.423 4.470 0.001 0.000 0.294 34 S C 1.247 175.756 174.600 -0.152 0.000 1.294 34 S CA -0.066 58.079 58.200 -0.092 0.000 1.055 34 S CB 0.593 63.778 63.200 -0.026 0.000 0.819 34 S HN 0.454 nan 8.310 nan 0.000 0.503 35 K N 1.281 121.526 120.400 -0.259 0.000 2.228 35 K HA 0.144 4.464 4.320 0.001 0.000 0.202 35 K C 0.495 176.871 176.600 -0.374 0.000 1.051 35 K CA 0.927 56.968 56.287 -0.410 0.000 0.960 35 K CB -0.065 31.825 32.500 -1.017 0.000 0.743 35 K HN 0.532 nan 8.250 nan 0.000 0.458 36 K N -0.099 120.138 120.400 -0.271 0.000 2.562 36 K HA 0.195 4.515 4.320 0.001 0.000 0.267 36 K C -1.504 175.085 176.600 -0.019 0.000 0.938 36 K CA -0.329 55.888 56.287 -0.117 0.000 0.840 36 K CB 1.721 34.163 32.500 -0.097 0.000 1.390 36 K HN 0.028 nan 8.250 nan 0.000 0.428 37 T N -0.478 114.100 114.554 0.039 0.000 2.864 37 T HA 0.908 5.258 4.350 0.001 0.000 0.299 37 T C -1.231 173.559 174.700 0.150 0.000 1.166 37 T CA -0.858 61.308 62.100 0.111 0.000 1.007 37 T CB 1.790 70.710 68.868 0.088 0.000 1.219 37 T HN 0.631 nan 8.240 nan 0.000 0.506 38 A N 1.222 124.171 122.820 0.215 0.000 2.475 38 A HA 0.782 5.103 4.320 0.001 0.000 0.301 38 A C -0.429 177.355 177.584 0.334 0.000 1.059 38 A CA -1.081 51.086 52.037 0.218 0.000 0.710 38 A CB 1.593 20.686 19.000 0.156 0.000 1.288 38 A HN 1.120 nan 8.150 nan 0.000 0.408 39 K N 0.957 121.505 120.400 0.245 0.000 2.412 39 K HA 0.246 4.566 4.320 0.001 0.000 0.281 39 K C -1.085 175.678 176.600 0.271 0.000 1.027 39 K CA 0.107 56.482 56.287 0.147 0.000 0.989 39 K CB 0.446 32.723 32.500 -0.372 0.000 0.935 39 K HN 0.648 nan 8.250 nan 0.000 0.475 40 W N 5.743 127.118 121.300 0.126 0.000 2.475 40 W HA 0.336 4.997 4.660 0.001 0.000 0.320 40 W C -1.167 175.417 176.519 0.108 0.000 1.022 40 W CA -1.134 56.284 57.345 0.122 0.000 1.240 40 W CB 0.838 30.383 29.460 0.142 0.000 1.328 40 W HN 0.529 nan 8.180 nan 0.000 0.439 41 N N 7.169 125.899 118.700 0.051 0.000 2.739 41 N HA 0.019 4.759 4.740 0.001 0.000 0.266 41 N C 0.351 175.640 175.510 -0.368 0.000 1.168 41 N CA 0.028 52.997 53.050 -0.135 0.000 1.055 41 N CB 0.352 38.822 38.487 -0.027 0.000 1.393 41 N HN 0.410 nan 8.380 nan 0.000 0.514 42 M N 1.406 120.539 119.600 -0.778 0.000 2.251 42 M HA -0.041 4.439 4.480 0.001 0.000 0.343 42 M C -0.129 175.873 176.300 -0.497 0.000 1.245 42 M CA 0.781 55.515 55.300 -0.943 0.000 1.061 42 M CB 0.159 32.179 32.600 -0.966 0.000 1.723 42 M HN 0.316 nan 8.290 nan 0.000 0.449 43 Q N 3.667 123.160 119.800 -0.513 0.000 2.341 43 Q HA 0.268 4.608 4.340 0.001 0.000 0.268 43 Q C -0.470 175.370 176.000 -0.265 0.000 1.013 43 Q CA -0.613 54.876 55.803 -0.524 0.000 0.798 43 Q CB 1.292 29.488 28.738 -0.902 0.000 1.253 43 Q HN 0.581 nan 8.270 nan 0.000 0.457 44 N N 0.963 119.564 118.700 -0.165 0.000 2.454 44 N HA -0.016 4.724 4.740 0.001 0.000 0.260 44 N C 0.848 176.331 175.510 -0.046 0.000 1.218 44 N CA 1.744 54.754 53.050 -0.067 0.000 0.904 44 N CB 0.774 39.226 38.487 -0.059 0.000 1.065 44 N HN 0.943 nan 8.380 nan 0.000 0.462 45 G N 2.290 111.100 108.800 0.017 0.000 2.189 45 G HA2 -0.248 3.712 3.960 0.001 0.000 0.267 45 G HA3 -0.248 3.712 3.960 0.001 0.000 0.267 45 G C -0.076 174.835 174.900 0.019 0.000 0.975 45 G CA 0.392 45.505 45.100 0.023 0.000 0.644 45 G HN 0.590 nan 8.290 nan 0.000 0.537 46 K N 0.130 120.535 120.400 0.008 0.000 2.098 46 K HA 0.618 4.939 4.320 0.001 0.000 0.258 46 K C 0.171 176.861 176.600 0.151 0.000 0.973 46 K CA -0.844 55.461 56.287 0.031 0.000 0.898 46 K CB 2.358 34.799 32.500 -0.098 0.000 1.057 46 K HN 0.050 nan 8.250 nan 0.000 0.447 47 V N 2.055 122.027 119.914 0.097 0.000 2.408 47 V HA 0.246 4.367 4.120 0.001 0.000 0.267 47 V C 0.820 176.801 176.094 -0.190 0.000 1.047 47 V CA -0.193 62.081 62.300 -0.043 0.000 0.937 47 V CB 0.806 32.607 31.823 -0.037 0.000 0.999 47 V HN 0.882 nan 8.190 nan 0.000 0.472 48 G N 3.617 111.934 108.800 -0.805 0.000 2.521 48 G HA2 0.674 4.635 3.960 0.001 0.000 0.323 48 G HA3 0.674 4.635 3.960 0.001 0.000 0.323 48 G C -0.624 173.639 174.900 -1.061 0.000 1.211 48 G CA -0.439 43.899 45.100 -1.270 0.000 0.979 48 G HN 0.564 nan 8.290 nan 0.000 0.490 49 T N -0.031 114.136 114.554 -0.645 0.000 2.928 49 T HA 0.620 4.970 4.350 0.001 0.000 0.296 49 T C -0.272 174.179 174.700 -0.415 0.000 1.000 49 T CA -0.130 61.703 62.100 -0.445 0.000 0.989 49 T CB 1.559 70.208 68.868 -0.364 0.000 1.005 49 T HN 0.892 nan 8.240 nan 0.000 0.442 50 A N 3.433 125.907 122.820 -0.578 0.000 2.304 50 A HA 0.721 5.041 4.320 0.001 0.000 0.323 50 A C -0.589 176.651 177.584 -0.574 0.000 1.195 50 A CA -0.711 50.947 52.037 -0.632 0.000 0.826 50 A CB 0.534 18.892 19.000 -1.070 0.000 1.184 50 A HN 0.902 nan 8.150 nan 0.000 0.496 51 H N 2.045 121.025 119.070 -0.150 0.000 2.529 51 H HA 0.543 5.099 4.556 0.001 0.000 0.348 51 H C -1.261 174.052 175.328 -0.025 0.000 1.079 51 H CA -0.275 55.734 56.048 -0.065 0.000 1.198 51 H CB 1.690 31.425 29.762 -0.044 0.000 1.521 51 H HN 0.524 nan 8.280 nan 0.000 0.514 52 I N 4.916 125.566 120.570 0.133 0.000 2.466 52 I HA 0.324 4.495 4.170 0.001 0.000 0.289 52 I C -0.033 176.168 176.117 0.140 0.000 1.026 52 I CA -0.612 60.777 61.300 0.148 0.000 1.078 52 I CB 1.935 40.035 38.000 0.166 0.000 1.249 52 I HN 0.429 nan 8.210 nan 0.000 0.429 53 I N 3.156 123.765 120.570 0.065 0.000 2.828 53 I HA 0.714 4.884 4.170 0.001 0.000 0.302 53 I C -1.664 174.360 176.117 -0.155 0.000 1.101 53 I CA -1.035 60.222 61.300 -0.073 0.000 1.031 53 I CB 2.506 40.466 38.000 -0.066 0.000 1.231 53 I HN 0.590 nan 8.210 nan 0.000 0.427 54 Y N 3.456 123.423 120.300 -0.555 0.000 2.604 54 Y HA 0.543 5.094 4.550 0.001 0.000 0.331 54 Y C -2.015 173.653 175.900 -0.386 0.000 1.158 54 Y CA -0.755 57.033 58.100 -0.519 0.000 1.056 54 Y CB 1.983 39.921 38.460 -0.870 0.000 1.330 54 Y HN 0.961 nan 8.280 nan 0.000 0.457 55 N N 0.050 118.104 118.700 -1.076 0.000 2.367 55 N HA 0.298 5.039 4.740 0.001 0.000 0.278 55 N C -0.646 174.312 175.510 -0.920 0.000 1.117 55 N CA -0.241 52.394 53.050 -0.692 0.000 0.867 55 N CB 1.755 40.028 38.487 -0.357 0.000 1.649 55 N HN 0.490 nan 8.380 nan 0.000 0.479 56 S N 0.186 115.636 115.700 -0.416 0.000 2.555 56 S HA -0.045 4.425 4.470 0.001 0.000 0.230 56 S C 1.058 175.571 174.600 -0.145 0.000 0.978 56 S CA 0.669 58.769 58.200 -0.167 0.000 0.934 56 S CB -0.420 62.818 63.200 0.062 0.000 0.766 56 S HN 0.386 nan 8.310 nan 0.000 0.533 57 V N 2.052 121.861 119.914 -0.175 0.000 2.331 57 V HA -0.035 4.086 4.120 0.001 0.000 0.242 57 V C 2.253 178.268 176.094 -0.132 0.000 1.034 57 V CA 1.771 64.002 62.300 -0.116 0.000 1.027 57 V CB -0.556 31.205 31.823 -0.103 0.000 0.667 57 V HN 0.432 nan 8.190 nan 0.000 0.457 58 D N -0.234 120.053 120.400 -0.189 0.000 2.234 58 D HA -0.046 4.594 4.640 0.001 0.000 0.205 58 D C 1.063 177.260 176.300 -0.172 0.000 0.962 58 D CA 0.380 54.279 54.000 -0.168 0.000 0.855 58 D CB -0.196 40.501 40.800 -0.173 0.000 0.951 58 D HN 0.367 nan 8.370 nan 0.000 0.500 59 K N -0.122 120.120 120.400 -0.264 0.000 3.077 59 K HA -0.230 4.090 4.320 0.001 0.000 0.264 59 K C -0.028 176.566 176.600 -0.011 0.000 1.008 59 K CA 0.275 56.484 56.287 -0.129 0.000 0.740 59 K CB -1.013 31.481 32.500 -0.011 0.000 1.273 59 K HN 0.093 nan 8.250 nan 0.000 0.477 60 R N 1.243 121.696 120.500 -0.078 0.000 2.451 60 R HA 0.315 4.656 4.340 0.001 0.000 0.307 60 R C -1.286 175.127 176.300 0.187 0.000 0.965 60 R CA -0.886 55.238 56.100 0.040 0.000 0.865 60 R CB 0.865 31.145 30.300 -0.033 0.000 1.174 60 R HN 0.088 nan 8.270 nan 0.000 0.455 61 L N 3.257 124.665 121.223 0.308 0.000 2.260 61 L HA 0.446 4.786 4.340 0.001 0.000 0.289 61 L C -1.063 175.934 176.870 0.211 0.000 1.057 61 L CA 0.563 55.594 54.840 0.317 0.000 0.811 61 L CB 1.399 43.646 42.059 0.313 0.000 1.184 61 L HN 0.563 nan 8.230 nan 0.000 0.429 62 S N 3.408 119.197 115.700 0.148 0.000 2.568 62 S HA 0.970 5.440 4.470 0.001 0.000 0.293 62 S C -0.857 173.811 174.600 0.114 0.000 1.089 62 S CA -0.439 57.829 58.200 0.113 0.000 0.945 62 S CB 1.887 65.125 63.200 0.063 0.000 1.077 62 S HN 0.895 nan 8.310 nan 0.000 0.485 63 A N 1.453 124.332 122.820 0.097 0.000 2.455 63 A HA 0.789 5.110 4.320 0.001 0.000 0.300 63 A C -1.473 176.139 177.584 0.048 0.000 1.040 63 A CA -0.602 51.484 52.037 0.081 0.000 0.697 63 A CB 1.256 20.303 19.000 0.078 0.000 1.265 63 A HN 0.600 nan 8.150 nan 0.000 0.407 64 V N 1.953 121.896 119.914 0.048 0.000 2.588 64 V HA 0.625 4.745 4.120 0.001 0.000 0.304 64 V C -0.608 175.484 176.094 -0.003 0.000 1.042 64 V CA -0.554 61.774 62.300 0.045 0.000 0.877 64 V CB 1.712 33.592 31.823 0.094 0.000 0.996 64 V HN 0.740 nan 8.190 nan 0.000 0.425 65 V N 3.882 123.764 119.914 -0.054 0.000 2.588 65 V HA 0.835 4.956 4.120 0.001 0.000 0.304 65 V C -0.094 175.981 176.094 -0.032 0.000 1.042 65 V CA -0.262 61.957 62.300 -0.134 0.000 0.877 65 V CB 2.077 33.688 31.823 -0.353 0.000 0.996 65 V HN 1.060 nan 8.190 nan 0.000 0.425 66 S N 3.592 119.237 115.700 -0.092 0.000 2.651 66 S HA 0.878 5.349 4.470 0.001 0.000 0.279 66 S C -1.636 172.835 174.600 -0.214 0.000 1.148 66 S CA -0.821 57.362 58.200 -0.029 0.000 0.837 66 S CB 2.017 65.238 63.200 0.034 0.000 1.138 66 S HN 0.427 nan 8.310 nan 0.000 0.478 67 Y N -0.249 120.094 120.300 0.072 0.000 2.524 67 Y HA 0.596 5.147 4.550 0.001 0.000 0.347 67 Y C -2.709 173.203 175.900 0.020 0.000 1.005 67 Y CA -2.083 56.033 58.100 0.027 0.000 1.025 67 Y CB 1.648 40.133 38.460 0.041 0.000 1.275 67 Y HN 0.487 nan 8.280 nan 0.000 0.460 68 P HA 0.053 nan 4.420 nan 0.000 0.266 68 P C -0.491 176.866 177.300 0.094 0.000 1.195 68 P CA 0.643 63.802 63.100 0.099 0.000 0.768 68 P CB 0.260 32.004 31.700 0.072 0.000 0.838 69 N N -1.407 117.333 118.700 0.067 0.000 2.713 69 N HA -0.210 4.531 4.740 0.001 0.000 0.251 69 N C -0.235 175.311 175.510 0.059 0.000 1.117 69 N CA 0.587 53.667 53.050 0.051 0.000 0.770 69 N CB -1.100 37.407 38.487 0.034 0.000 1.137 69 N HN 0.545 nan 8.380 nan 0.000 0.566 70 A N -0.198 122.677 122.820 0.092 0.000 2.384 70 A HA 0.561 4.882 4.320 0.001 0.000 0.312 70 A C -0.552 177.094 177.584 0.103 0.000 1.113 70 A CA -0.674 51.425 52.037 0.103 0.000 0.779 70 A CB 1.246 20.350 19.000 0.173 0.000 1.307 70 A HN 0.089 nan 8.150 nan 0.000 0.436 71 D N 1.221 121.676 120.400 0.092 0.000 2.362 71 D HA 0.372 5.012 4.640 0.001 0.000 0.242 71 D C 0.563 176.936 176.300 0.123 0.000 1.132 71 D CA 0.603 54.654 54.000 0.085 0.000 0.907 71 D CB 1.336 42.175 40.800 0.064 0.000 1.195 71 D HN 0.589 nan 8.370 nan 0.000 0.429 72 S N -0.429 115.335 115.700 0.106 0.000 2.651 72 S HA 0.718 5.188 4.470 0.001 0.000 0.291 72 S C -0.461 174.212 174.600 0.121 0.000 1.141 72 S CA -0.879 57.393 58.200 0.120 0.000 1.027 72 S CB 1.873 65.123 63.200 0.083 0.000 1.043 72 S HN 0.493 nan 8.310 nan 0.000 0.530 73 A N 1.080 123.980 122.820 0.134 0.000 2.325 73 A HA 0.815 5.135 4.320 0.001 0.000 0.333 73 A C 0.087 177.713 177.584 0.071 0.000 1.155 73 A CA -0.646 51.465 52.037 0.124 0.000 0.814 73 A CB 1.340 20.450 19.000 0.183 0.000 1.206 73 A HN 1.137 nan 8.150 nan 0.000 0.482 74 T N -0.211 114.383 114.554 0.067 0.000 2.900 74 T HA 0.621 4.971 4.350 0.001 0.000 0.303 74 T C -1.659 173.080 174.700 0.065 0.000 1.142 74 T CA -0.415 61.717 62.100 0.053 0.000 1.007 74 T CB 1.427 70.323 68.868 0.048 0.000 1.156 74 T HN 1.660 nan 8.240 nan 0.000 0.490 75 V N 2.391 122.347 119.914 0.070 0.000 2.932 75 V HA 0.836 4.956 4.120 0.001 0.000 0.307 75 V C -0.964 175.196 176.094 0.110 0.000 1.147 75 V CA -0.230 62.125 62.300 0.091 0.000 0.951 75 V CB 2.431 34.309 31.823 0.093 0.000 1.031 75 V HN 1.101 nan 8.190 nan 0.000 0.426 76 S N 4.140 119.921 115.700 0.134 0.000 2.599 76 S HA 0.869 5.339 4.470 0.001 0.000 0.287 76 S C -2.040 172.721 174.600 0.268 0.000 1.105 76 S CA -0.435 57.862 58.200 0.161 0.000 0.899 76 S CB 1.943 65.210 63.200 0.111 0.000 1.100 76 S HN 0.854 nan 8.310 nan 0.000 0.482 77 Y N 1.159 121.509 120.300 0.083 0.000 2.436 77 Y HA 0.266 4.817 4.550 0.001 0.000 0.327 77 Y C -1.667 174.289 175.900 0.093 0.000 1.138 77 Y CA -0.979 57.171 58.100 0.083 0.000 1.042 77 Y CB 1.174 39.689 38.460 0.091 0.000 1.302 77 Y HN 0.613 nan 8.280 nan 0.000 0.439 78 D N 5.155 125.256 120.400 -0.498 0.000 2.343 78 D HA 0.405 5.045 4.640 0.001 0.000 0.255 78 D C -1.026 174.986 176.300 -0.481 0.000 1.187 78 D CA 0.485 54.276 54.000 -0.348 0.000 0.875 78 D CB 1.941 42.590 40.800 -0.252 0.000 1.136 78 D HN 0.349 nan 8.370 nan 0.000 0.469 79 V N 2.525 122.359 119.914 -0.134 0.000 2.950 79 V HA 0.098 4.219 4.120 0.001 0.000 0.295 79 V C -1.778 174.407 176.094 0.151 0.000 1.297 79 V CA -0.856 61.433 62.300 -0.017 0.000 0.962 79 V CB 2.524 34.411 31.823 0.107 0.000 1.081 79 V HN 0.365 nan 8.190 nan 0.000 0.432 80 D N 5.342 125.813 120.400 0.118 0.000 2.428 80 D HA 0.339 4.979 4.640 0.001 0.000 0.221 80 D C 1.119 177.496 176.300 0.127 0.000 1.123 80 D CA -0.146 53.950 54.000 0.160 0.000 0.869 80 D CB 1.341 42.195 40.800 0.090 0.000 1.032 80 D HN 0.607 nan 8.370 nan 0.000 0.506 81 L N 2.412 123.719 121.223 0.139 0.000 2.362 81 L HA -0.094 4.246 4.340 0.001 0.000 0.219 81 L C 1.379 178.285 176.870 0.060 0.000 1.134 81 L CA 0.513 55.373 54.840 0.034 0.000 0.807 81 L CB -0.001 41.969 42.059 -0.147 0.000 0.927 81 L HN 0.299 nan 8.230 nan 0.000 0.447 82 D N 0.244 120.694 120.400 0.084 0.000 2.219 82 D HA -0.130 4.510 4.640 0.001 0.000 0.205 82 D C 1.622 177.890 176.300 -0.053 0.000 0.970 82 D CA 0.948 54.948 54.000 -0.000 0.000 0.851 82 D CB -0.083 40.705 40.800 -0.019 0.000 0.943 82 D HN 0.312 nan 8.370 nan 0.000 0.488 83 N N -0.384 118.310 118.700 -0.009 0.000 2.412 83 N HA -0.007 4.733 4.740 0.001 0.000 0.184 83 N C 1.441 176.955 175.510 0.006 0.000 1.101 83 N CA 0.120 53.162 53.050 -0.014 0.000 0.881 83 N CB 0.995 39.484 38.487 0.003 0.000 0.969 83 N HN 0.105 nan 8.380 nan 0.000 0.459 84 V N -0.210 119.718 119.914 0.023 0.000 3.013 84 V HA 0.259 4.380 4.120 0.001 0.000 0.238 84 V C 0.736 176.851 176.094 0.036 0.000 1.161 84 V CA 0.419 62.741 62.300 0.038 0.000 1.170 84 V CB 0.547 32.407 31.823 0.061 0.000 0.917 84 V HN -0.008 nan 8.190 nan 0.000 0.478 85 L N 1.280 122.523 121.223 0.034 0.000 2.334 85 L HA 0.500 4.840 4.340 0.001 0.000 0.270 85 L C -2.222 174.672 176.870 0.041 0.000 1.018 85 L CA -1.822 53.044 54.840 0.043 0.000 0.811 85 L CB 1.077 43.167 42.059 0.052 0.000 1.271 85 L HN 0.089 nan 8.230 nan 0.000 0.443 86 P HA 0.011 nan 4.420 nan 0.000 0.273 86 P C 0.194 177.569 177.300 0.125 0.000 1.250 86 P CA -0.280 62.874 63.100 0.091 0.000 0.793 86 P CB 0.700 32.472 31.700 0.120 0.000 1.011 87 E N -0.049 120.252 120.200 0.168 0.000 2.118 87 E HA -0.150 4.200 4.350 0.001 0.000 0.195 87 E C -0.379 176.269 176.600 0.080 0.000 0.992 87 E CA 0.975 57.493 56.400 0.197 0.000 0.804 87 E CB 0.020 29.917 29.700 0.328 0.000 0.741 87 E HN 0.416 nan 8.360 nan 0.000 0.458 88 W N 0.550 121.986 121.300 0.227 0.000 2.475 88 W HA 0.382 5.043 4.660 0.001 0.000 0.317 88 W C -0.474 176.105 176.519 0.099 0.000 1.046 88 W CA -0.911 56.534 57.345 0.167 0.000 1.215 88 W CB 1.556 31.064 29.460 0.081 0.000 1.335 88 W HN -0.169 nan 8.180 nan 0.000 0.471 89 V N 0.456 120.554 119.914 0.306 0.000 3.156 89 V HA 0.701 4.821 4.120 0.001 0.000 0.310 89 V C -0.725 175.442 176.094 0.122 0.000 1.234 89 V CA -1.806 60.590 62.300 0.161 0.000 1.065 89 V CB 2.161 34.031 31.823 0.078 0.000 1.088 89 V HN 0.521 nan 8.190 nan 0.000 0.451 90 R N 0.053 120.566 120.500 0.021 0.000 2.670 90 R HA 0.817 5.157 4.340 0.001 0.000 0.289 90 R C -1.121 175.069 176.300 -0.182 0.000 0.965 90 R CA -0.592 55.492 56.100 -0.026 0.000 0.899 90 R CB 2.298 32.582 30.300 -0.027 0.000 1.173 90 R HN 0.957 nan 8.270 nan 0.000 0.456 91 V N -0.788 118.995 119.914 -0.219 0.000 2.732 91 V HA 1.014 5.135 4.120 0.001 0.000 0.310 91 V C 0.139 176.026 176.094 -0.345 0.000 1.053 91 V CA -0.422 61.623 62.300 -0.424 0.000 0.957 91 V CB 1.620 33.153 31.823 -0.483 0.000 1.018 91 V HN 0.915 nan 8.190 nan 0.000 0.452 92 G N 1.839 110.145 108.800 -0.824 0.000 2.548 92 G HA2 0.633 4.593 3.960 0.001 0.000 0.301 92 G HA3 0.633 4.593 3.960 0.001 0.000 0.301 92 G C -1.951 172.454 174.900 -0.824 0.000 1.349 92 G CA -1.011 43.691 45.100 -0.664 0.000 0.792 92 G HN 0.854 nan 8.290 nan 0.000 0.481 93 L N 0.386 121.279 121.223 -0.551 0.000 2.362 93 L HA 0.798 5.138 4.340 0.001 0.000 0.271 93 L C 0.012 176.819 176.870 -0.105 0.000 1.002 93 L CA -0.816 53.752 54.840 -0.454 0.000 0.818 93 L CB 2.228 43.816 42.059 -0.786 0.000 1.298 93 L HN 0.582 nan 8.230 nan 0.000 0.420 94 S N 1.190 116.841 115.700 -0.082 0.000 2.595 94 S HA 0.973 5.443 4.470 0.001 0.000 0.281 94 S C -1.409 173.113 174.600 -0.131 0.000 1.117 94 S CA -0.143 57.996 58.200 -0.101 0.000 0.873 94 S CB 2.108 65.183 63.200 -0.207 0.000 1.108 94 S HN 0.819 nan 8.310 nan 0.000 0.477 95 A N 1.342 124.093 122.820 -0.116 0.000 2.601 95 A HA 0.868 5.189 4.320 0.001 0.000 0.291 95 A C -0.863 176.682 177.584 -0.065 0.000 1.075 95 A CA -0.230 51.760 52.037 -0.079 0.000 0.671 95 A CB 1.066 20.030 19.000 -0.061 0.000 1.277 95 A HN 1.721 nan 8.150 nan 0.000 0.417 96 S N -0.716 114.963 115.700 -0.034 0.000 2.615 96 S HA 0.920 5.390 4.470 0.001 0.000 0.269 96 S C -0.548 174.053 174.600 0.002 0.000 1.161 96 S CA 0.109 58.294 58.200 -0.025 0.000 0.817 96 S CB 1.442 64.622 63.200 -0.032 0.000 1.131 96 S HN 2.290 nan 8.310 nan 0.000 0.467 97 T N -1.898 112.656 114.554 0.000 0.000 2.896 97 T HA 0.907 5.258 4.350 0.001 0.000 0.297 97 T C 0.313 175.010 174.700 -0.004 0.000 1.108 97 T CA -0.202 61.906 62.100 0.013 0.000 1.004 97 T CB 1.284 70.164 68.868 0.019 0.000 1.159 97 T HN 1.388 nan 8.240 nan 0.000 0.499 98 G N 0.235 109.031 108.800 -0.007 0.000 3.366 98 G HA2 0.442 4.403 3.960 0.001 0.000 0.179 98 G HA3 0.442 4.403 3.960 0.001 0.000 0.179 98 G C 0.632 175.500 174.900 -0.052 0.000 1.143 98 G CA -0.738 44.344 45.100 -0.031 0.000 0.810 98 G HN 0.687 nan 8.290 nan 0.000 0.697 99 L N -0.298 120.872 121.223 -0.088 0.000 2.093 99 L HA 0.113 4.454 4.340 0.001 0.000 0.208 99 L C 0.790 177.488 176.870 -0.286 0.000 1.085 99 L CA 1.010 55.733 54.840 -0.195 0.000 0.755 99 L CB -0.522 41.395 42.059 -0.236 0.000 0.904 99 L HN 0.228 nan 8.230 nan 0.000 0.435 100 Y N 0.654 120.876 120.300 -0.129 0.000 2.374 100 Y HA 0.363 4.914 4.550 0.001 0.000 0.322 100 Y C 0.630 176.509 175.900 -0.035 0.000 1.275 100 Y CA -0.624 57.437 58.100 -0.065 0.000 1.307 100 Y CB 0.878 39.304 38.460 -0.056 0.000 1.282 100 Y HN -0.029 nan 8.280 nan 0.000 0.509 101 K N 0.213 120.725 120.400 0.187 0.000 2.367 101 K HA 0.733 5.054 4.320 0.001 0.000 0.272 101 K C -1.736 174.932 176.600 0.114 0.000 1.046 101 K CA -0.912 55.441 56.287 0.111 0.000 0.895 101 K CB 3.023 35.555 32.500 0.053 0.000 1.512 101 K HN 0.820 nan 8.250 nan 0.000 0.433 102 E N -0.422 119.829 120.200 0.085 0.000 2.417 102 E HA 0.165 4.515 4.350 0.001 0.000 0.280 102 E C -1.398 175.246 176.600 0.073 0.000 1.112 102 E CA -0.999 55.453 56.400 0.087 0.000 0.863 102 E CB 1.022 30.787 29.700 0.109 0.000 1.346 102 E HN 0.722 nan 8.360 nan 0.000 0.443 103 T N -0.634 113.966 114.554 0.077 0.000 2.909 103 T HA 0.455 4.805 4.350 0.001 0.000 0.289 103 T C -0.276 174.477 174.700 0.089 0.000 1.005 103 T CA -0.701 61.440 62.100 0.068 0.000 1.084 103 T CB 0.312 69.219 68.868 0.066 0.000 0.975 103 T HN 0.474 nan 8.240 nan 0.000 0.509 104 N N 1.396 120.135 118.700 0.066 0.000 2.904 104 N HA 0.321 5.062 4.740 0.001 0.000 0.257 104 N C -1.112 174.435 175.510 0.061 0.000 1.363 104 N CA -0.553 52.543 53.050 0.077 0.000 0.856 104 N CB 1.160 39.665 38.487 0.031 0.000 1.166 104 N HN 0.620 nan 8.380 nan 0.000 0.499 105 T N 1.566 116.183 114.554 0.105 0.000 2.795 105 T HA 0.396 4.747 4.350 0.001 0.000 0.282 105 T C 0.093 174.864 174.700 0.119 0.000 0.980 105 T CA -0.418 61.725 62.100 0.072 0.000 1.012 105 T CB 1.153 70.071 68.868 0.082 0.000 0.936 105 T HN 0.108 nan 8.240 nan 0.000 0.457 106 I N 4.437 125.023 120.570 0.027 0.000 2.330 106 I HA 0.229 4.399 4.170 0.001 0.000 0.289 106 I C 0.464 176.667 176.117 0.143 0.000 1.001 106 I CA -0.571 60.784 61.300 0.092 0.000 1.193 106 I CB 1.327 39.280 38.000 -0.077 0.000 1.345 106 I HN 0.568 nan 8.210 nan 0.000 0.461 107 L N 4.675 126.052 121.223 0.257 0.000 2.416 107 L HA 0.097 4.437 4.340 0.001 0.000 0.216 107 L C 0.843 177.985 176.870 0.454 0.000 1.098 107 L CA 0.665 55.684 54.840 0.297 0.000 0.840 107 L CB -0.221 41.957 42.059 0.198 0.000 0.981 107 L HN 0.776 nan 8.230 nan 0.000 0.462 108 S N -2.834 113.166 115.700 0.500 0.000 2.565 108 S HA 0.580 5.050 4.470 0.001 0.000 0.269 108 S C -2.063 172.950 174.600 0.688 0.000 1.153 108 S CA -0.767 57.753 58.200 0.534 0.000 0.835 108 S CB 1.854 65.250 63.200 0.327 0.000 1.122 108 S HN 0.093 nan 8.310 nan 0.000 0.462 109 W N 2.240 123.820 121.300 0.467 0.000 3.615 109 W HA 0.674 5.334 4.660 0.001 0.000 0.319 109 W C -1.471 175.282 176.519 0.390 0.000 1.172 109 W CA -0.322 57.313 57.345 0.484 0.000 1.240 109 W CB 1.437 31.259 29.460 0.604 0.000 1.313 109 W HN 1.307 nan 8.180 nan 0.000 0.487 110 S N 4.546 120.426 115.700 0.300 0.000 2.570 110 S HA 0.892 5.362 4.470 0.001 0.000 0.286 110 S C -1.655 172.764 174.600 -0.302 0.000 1.099 110 S CA -0.630 57.465 58.200 -0.175 0.000 0.913 110 S CB 2.775 65.942 63.200 -0.055 0.000 1.085 110 S HN 0.645 nan 8.310 nan 0.000 0.480 111 F N 0.603 119.953 119.950 -0.999 0.000 2.596 111 F HA 0.689 5.216 4.527 0.001 0.000 0.311 111 F C -1.285 174.149 175.800 -0.609 0.000 1.116 111 F CA 0.021 57.504 58.000 -0.861 0.000 0.957 111 F CB 2.205 40.312 39.000 -1.487 0.000 1.250 111 F HN 0.770 nan 8.300 nan 0.000 0.444 112 T N 3.439 117.385 114.554 -1.014 0.000 2.971 112 T HA 0.493 4.844 4.350 0.001 0.000 0.304 112 T C -1.450 172.774 174.700 -0.793 0.000 1.038 112 T CA -0.754 60.986 62.100 -0.600 0.000 1.007 112 T CB 1.583 70.316 68.868 -0.225 0.000 1.055 112 T HN 0.572 nan 8.240 nan 0.000 0.451 113 S N 2.565 117.984 115.700 -0.467 0.000 2.532 113 S HA 0.734 5.205 4.470 0.001 0.000 0.299 113 S C -1.155 173.421 174.600 -0.040 0.000 1.105 113 S CA -0.737 57.360 58.200 -0.171 0.000 1.018 113 S CB 0.629 63.869 63.200 0.068 0.000 1.021 113 S HN 0.588 nan 8.310 nan 0.000 0.483 114 K N 3.135 123.528 120.400 -0.012 0.000 2.422 114 K HA 0.624 4.944 4.320 0.001 0.000 0.251 114 K C -1.511 175.076 176.600 -0.022 0.000 0.933 114 K CA -0.548 55.727 56.287 -0.020 0.000 0.798 114 K CB 1.931 34.405 32.500 -0.043 0.000 1.238 114 K HN 0.528 nan 8.250 nan 0.000 0.428 115 L N 3.292 124.491 121.223 -0.041 0.000 2.372 115 L HA 0.438 4.779 4.340 0.001 0.000 0.273 115 L C -0.965 175.861 176.870 -0.073 0.000 0.989 115 L CA -0.719 54.072 54.840 -0.083 0.000 0.841 115 L CB 1.592 43.566 42.059 -0.141 0.000 1.225 115 L HN 0.416 nan 8.230 nan 0.000 0.414 116 K N 2.501 122.858 120.400 -0.072 0.000 2.293 116 K HA 0.499 4.820 4.320 0.001 0.000 0.267 116 K C -0.407 176.151 176.600 -0.070 0.000 1.010 116 K CA -0.471 55.782 56.287 -0.056 0.000 0.875 116 K CB 2.081 34.556 32.500 -0.043 0.000 1.106 116 K HN 0.412 nan 8.250 nan 0.000 0.450 117 S N 1.627 117.290 115.700 -0.062 0.000 2.655 117 S HA 0.021 4.491 4.470 0.001 0.000 0.265 117 S C 1.229 175.799 174.600 -0.050 0.000 1.240 117 S CA -0.799 57.358 58.200 -0.070 0.000 0.986 117 S CB 0.467 63.632 63.200 -0.059 0.000 0.985 117 S HN 0.819 nan 8.310 nan 0.000 0.562 118 N N -0.013 118.655 118.700 -0.053 0.000 2.412 118 N HA -0.009 4.732 4.740 0.001 0.000 0.184 118 N C -0.203 175.284 175.510 -0.038 0.000 1.101 118 N CA 0.050 53.075 53.050 -0.041 0.000 0.881 118 N CB -0.266 38.198 38.487 -0.039 0.000 0.969 118 N HN 0.209 nan 8.380 nan 0.000 0.459 119 S N 0.576 116.255 115.700 -0.035 0.000 2.549 119 S HA 0.032 4.503 4.470 0.001 0.000 0.283 119 S C 0.215 174.793 174.600 -0.037 0.000 1.320 119 S CA -0.300 57.880 58.200 -0.033 0.000 1.058 119 S CB 0.768 63.955 63.200 -0.022 0.000 0.882 119 S HN 0.335 nan 8.310 nan 0.000 0.498 120 T N 2.749 117.260 114.554 -0.073 0.000 2.908 120 T HA -0.003 4.347 4.350 0.001 0.000 0.301 120 T C 0.375 175.038 174.700 -0.060 0.000 1.019 120 T CA 0.627 62.639 62.100 -0.147 0.000 1.152 120 T CB -0.488 68.222 68.868 -0.264 0.000 0.966 120 T HN 0.828 nan 8.240 nan 0.000 0.540 121 H N 1.080 120.137 119.070 -0.021 0.000 2.713 121 H HA -0.160 4.397 4.556 0.001 0.000 0.311 121 H C -0.054 175.262 175.328 -0.020 0.000 1.175 121 H CA 0.497 56.533 56.048 -0.021 0.000 1.143 121 H CB -0.792 28.960 29.762 -0.016 0.000 1.434 121 H HN 0.571 nan 8.280 nan 0.000 0.418 122 E N 1.289 121.540 120.200 0.085 0.000 2.331 122 E HA 0.295 4.645 4.350 0.001 0.000 0.243 122 E C -0.927 175.680 176.600 0.011 0.000 0.925 122 E CA -0.415 56.008 56.400 0.038 0.000 0.760 122 E CB 1.098 30.809 29.700 0.019 0.000 1.254 122 E HN 0.230 nan 8.360 nan 0.000 0.419 123 T N 3.215 117.774 114.554 0.008 0.000 2.824 123 T HA 0.463 4.814 4.350 0.001 0.000 0.282 123 T C -0.698 174.004 174.700 0.003 0.000 0.993 123 T CA -0.954 61.141 62.100 -0.007 0.000 0.967 123 T CB 0.938 69.796 68.868 -0.016 0.000 0.960 123 T HN 0.250 nan 8.240 nan 0.000 0.441 124 N N 1.637 120.339 118.700 0.003 0.000 2.400 124 N HA 0.771 5.511 4.740 0.001 0.000 0.288 124 N C -0.923 174.603 175.510 0.027 0.000 1.024 124 N CA -0.508 52.560 53.050 0.030 0.000 0.894 124 N CB 1.736 40.254 38.487 0.052 0.000 1.173 124 N HN 0.862 nan 8.380 nan 0.000 0.487 125 A N 1.187 124.035 122.820 0.045 0.000 2.539 125 A HA 0.768 5.089 4.320 0.001 0.000 0.296 125 A C -1.740 175.894 177.584 0.083 0.000 1.073 125 A CA -0.526 51.535 52.037 0.040 0.000 0.700 125 A CB 1.206 20.208 19.000 0.004 0.000 1.296 125 A HN 0.527 nan 8.150 nan 0.000 0.405 126 L N 1.352 122.630 121.223 0.092 0.000 2.410 126 L HA 0.810 5.150 4.340 0.001 0.000 0.270 126 L C -1.114 175.809 176.870 0.088 0.000 0.983 126 L CA -0.085 54.841 54.840 0.144 0.000 0.822 126 L CB 1.980 44.188 42.059 0.248 0.000 1.285 126 L HN 0.948 nan 8.230 nan 0.000 0.409 127 H N 4.158 123.205 119.070 -0.037 0.000 2.856 127 H HA 0.712 5.268 4.556 0.001 0.000 0.355 127 H C -1.798 173.438 175.328 -0.153 0.000 1.079 127 H CA -0.657 55.288 56.048 -0.172 0.000 1.240 127 H CB 1.309 30.978 29.762 -0.156 0.000 1.701 127 H HN 0.477 nan 8.280 nan 0.000 0.527 128 F N 2.984 122.340 119.950 -0.990 0.000 2.599 128 F HA 0.635 5.163 4.527 0.001 0.000 0.311 128 F C -1.503 173.637 175.800 -1.100 0.000 1.076 128 F CA -1.414 55.979 58.000 -1.011 0.000 0.937 128 F CB 1.839 40.150 39.000 -1.149 0.000 1.282 128 F HN 0.600 nan 8.300 nan 0.000 0.460 129 M N 3.510 122.734 119.600 -0.626 0.000 2.238 129 M HA 0.588 5.068 4.480 0.001 0.000 0.278 129 M C -2.623 173.441 176.300 -0.393 0.000 1.040 129 M CA -0.268 54.797 55.300 -0.392 0.000 0.969 129 M CB 1.683 34.159 32.600 -0.207 0.000 1.694 129 M HN 0.674 nan 8.290 nan 0.000 0.472 130 F N 4.131 124.044 119.950 -0.062 0.000 2.402 130 F HA 0.468 4.995 4.527 0.001 0.000 0.355 130 F C 0.814 176.511 175.800 -0.172 0.000 1.123 130 F CA -0.516 57.337 58.000 -0.246 0.000 1.021 130 F CB 1.130 39.783 39.000 -0.580 0.000 1.160 130 F HN 0.633 nan 8.300 nan 0.000 0.451 131 N N 1.756 120.469 118.700 0.020 0.000 2.197 131 N HA 0.034 4.775 4.740 0.001 0.000 0.201 131 N C -0.451 175.104 175.510 0.075 0.000 1.148 131 N CA 0.274 53.375 53.050 0.085 0.000 0.883 131 N CB 0.910 39.446 38.487 0.081 0.000 1.012 131 N HN 0.627 nan 8.380 nan 0.000 0.507 132 Q N 0.168 119.954 119.800 -0.023 0.000 2.275 132 Q HA 0.305 4.646 4.340 0.001 0.000 0.258 132 Q C -1.681 174.289 176.000 -0.049 0.000 0.960 132 Q CA -0.417 55.410 55.803 0.040 0.000 0.801 132 Q CB 1.257 30.029 28.738 0.058 0.000 1.302 132 Q HN -0.100 nan 8.270 nan 0.000 0.433 133 F N 1.013 121.040 119.950 0.128 0.000 2.399 133 F HA 0.516 5.044 4.527 0.001 0.000 0.334 133 F C 0.854 176.694 175.800 0.067 0.000 1.097 133 F CA -0.410 57.642 58.000 0.086 0.000 1.076 133 F CB 1.696 40.706 39.000 0.018 0.000 1.162 133 F HN 0.420 nan 8.300 nan 0.000 0.495 134 S N 0.933 116.763 115.700 0.217 0.000 2.704 134 S HA 0.494 4.964 4.470 0.001 0.000 0.305 134 S C 0.632 175.298 174.600 0.110 0.000 1.107 134 S CA -0.858 57.422 58.200 0.134 0.000 0.993 134 S CB 1.884 65.140 63.200 0.094 0.000 1.110 134 S HN 0.524 nan 8.310 nan 0.000 0.534 135 K N 0.309 120.753 120.400 0.073 0.000 2.147 135 K HA 0.052 4.372 4.320 0.001 0.000 0.205 135 K C 0.079 176.703 176.600 0.039 0.000 1.049 135 K CA 1.496 57.812 56.287 0.050 0.000 0.936 135 K CB -0.187 32.334 32.500 0.035 0.000 0.722 135 K HN 0.705 nan 8.250 nan 0.000 0.446 136 D N 0.003 120.426 120.400 0.038 0.000 2.434 136 D HA 0.050 4.691 4.640 0.001 0.000 0.275 136 D C -1.235 175.080 176.300 0.025 0.000 1.172 136 D CA -0.418 53.594 54.000 0.020 0.000 0.916 136 D CB 0.484 41.289 40.800 0.008 0.000 1.041 136 D HN -0.221 nan 8.370 nan 0.000 0.501 137 Q N 2.439 122.263 119.800 0.040 0.000 2.678 137 Q HA 0.174 4.514 4.340 0.001 0.000 0.222 137 Q C 0.604 176.607 176.000 0.005 0.000 1.281 137 Q CA 0.112 55.951 55.803 0.059 0.000 0.994 137 Q CB 0.408 29.208 28.738 0.102 0.000 1.452 137 Q HN 0.297 nan 8.270 nan 0.000 0.570 138 K N 0.985 121.360 120.400 -0.043 0.000 2.515 138 K HA -0.085 4.235 4.320 0.001 0.000 0.196 138 K C 0.142 176.585 176.600 -0.262 0.000 1.038 138 K CA 0.997 57.196 56.287 -0.146 0.000 0.967 138 K CB 0.389 32.791 32.500 -0.164 0.000 0.780 138 K HN 0.551 nan 8.250 nan 0.000 0.483 139 D N 0.326 120.638 120.400 -0.147 0.000 2.358 139 D HA 0.024 4.665 4.640 0.001 0.000 0.224 139 D C 0.098 176.342 176.300 -0.092 0.000 1.123 139 D CA 0.063 53.937 54.000 -0.209 0.000 0.833 139 D CB 0.015 40.766 40.800 -0.082 0.000 0.946 139 D HN 0.057 nan 8.370 nan 0.000 0.505 140 L N 0.196 121.416 121.223 -0.004 0.000 2.370 140 L HA 0.494 4.834 4.340 0.001 0.000 0.266 140 L C -0.454 176.462 176.870 0.076 0.000 1.002 140 L CA -1.155 53.720 54.840 0.059 0.000 0.818 140 L CB 2.661 44.757 42.059 0.061 0.000 1.325 140 L HN -0.216 nan 8.230 nan 0.000 0.418 141 I N 3.421 124.044 120.570 0.088 0.000 2.321 141 I HA 0.333 4.503 4.170 0.001 0.000 0.291 141 I C -0.530 175.613 176.117 0.043 0.000 0.998 141 I CA -0.229 61.114 61.300 0.072 0.000 1.227 141 I CB 1.318 39.348 38.000 0.050 0.000 1.368 141 I HN 0.293 nan 8.210 nan 0.000 0.466 142 L N 7.190 128.426 121.223 0.022 0.000 2.307 142 L HA 0.494 4.835 4.340 0.001 0.000 0.284 142 L C -0.408 176.459 176.870 -0.006 0.000 1.023 142 L CA -0.490 54.350 54.840 0.001 0.000 0.810 142 L CB 1.380 43.433 42.059 -0.011 0.000 1.231 142 L HN 0.582 nan 8.230 nan 0.000 0.423 143 Q N 1.440 121.231 119.800 -0.014 0.000 2.387 143 Q HA 0.644 4.984 4.340 0.001 0.000 0.273 143 Q C 0.401 176.378 176.000 -0.037 0.000 1.089 143 Q CA -0.181 55.608 55.803 -0.023 0.000 0.824 143 Q CB 2.604 31.329 28.738 -0.023 0.000 1.367 143 Q HN 0.808 nan 8.270 nan 0.000 0.443 144 G N 1.885 110.662 108.800 -0.039 0.000 2.556 144 G HA2 -0.295 3.666 3.960 0.001 0.000 0.283 144 G HA3 -0.295 3.666 3.960 0.001 0.000 0.283 144 G C -0.185 174.692 174.900 -0.039 0.000 1.177 144 G CA 0.306 45.380 45.100 -0.043 0.000 0.978 144 G HN 0.723 nan 8.290 nan 0.000 0.554 145 D N 2.043 122.418 120.400 -0.042 0.000 2.342 145 D HA 0.490 5.130 4.640 0.001 0.000 0.221 145 D C 1.254 177.528 176.300 -0.043 0.000 1.101 145 D CA 0.807 54.785 54.000 -0.037 0.000 0.837 145 D CB 0.055 40.834 40.800 -0.034 0.000 0.938 145 D HN 0.838 nan 8.370 nan 0.000 0.508 146 A N 0.992 123.781 122.820 -0.051 0.000 2.440 146 A HA 0.484 4.805 4.320 0.001 0.000 0.251 146 A C 0.764 178.313 177.584 -0.058 0.000 1.089 146 A CA 0.034 52.031 52.037 -0.066 0.000 0.779 146 A CB 0.199 19.152 19.000 -0.078 0.000 1.022 146 A HN 0.157 nan 8.150 nan 0.000 0.492 147 T N -0.888 113.624 114.554 -0.069 0.000 2.883 147 T HA 0.777 5.128 4.350 0.001 0.000 0.301 147 T C -0.279 174.376 174.700 -0.075 0.000 1.158 147 T CA -0.053 62.016 62.100 -0.053 0.000 1.007 147 T CB 1.490 70.338 68.868 -0.033 0.000 1.186 147 T HN 1.236 nan 8.240 nan 0.000 0.499 148 T N -2.287 112.241 114.554 -0.044 0.000 2.926 148 T HA 0.758 5.108 4.350 0.001 0.000 0.289 148 T C 1.162 175.879 174.700 0.028 0.000 1.054 148 T CA -0.062 62.023 62.100 -0.026 0.000 1.015 148 T CB 1.122 70.014 68.868 0.041 0.000 1.167 148 T HN 2.150 nan 8.240 nan 0.000 0.526 149 G N 0.442 109.288 108.800 0.076 0.000 2.258 149 G HA2 -0.241 3.720 3.960 0.001 0.000 0.233 149 G HA3 -0.241 3.720 3.960 0.001 0.000 0.233 149 G C 0.350 175.291 174.900 0.068 0.000 1.006 149 G CA 0.033 45.184 45.100 0.086 0.000 0.620 149 G HN 1.098 nan 8.290 nan 0.000 0.511 150 T N 2.577 117.157 114.554 0.043 0.000 2.771 150 T HA 0.427 4.778 4.350 0.001 0.000 0.277 150 T C 0.633 175.365 174.700 0.054 0.000 0.919 150 T CA 0.990 63.114 62.100 0.039 0.000 1.163 150 T CB 0.160 69.040 68.868 0.020 0.000 0.876 150 T HN 0.450 nan 8.240 nan 0.000 0.545 151 D N 2.439 122.875 120.400 0.060 0.000 3.090 151 D HA -0.169 4.471 4.640 0.001 0.000 0.215 151 D C 1.124 177.483 176.300 0.099 0.000 1.140 151 D CA 1.367 55.409 54.000 0.069 0.000 0.937 151 D CB -1.384 39.454 40.800 0.063 0.000 1.108 151 D HN 1.063 nan 8.370 nan 0.000 0.420 152 G N -0.159 108.710 108.800 0.116 0.000 2.198 152 G HA2 -0.330 3.631 3.960 0.001 0.000 0.260 152 G HA3 -0.330 3.631 3.960 0.001 0.000 0.260 152 G C 0.146 175.202 174.900 0.260 0.000 1.025 152 G CA 0.588 45.792 45.100 0.174 0.000 0.769 152 G HN 0.439 nan 8.290 nan 0.000 0.507 153 N N -0.973 117.829 118.700 0.170 0.000 2.471 153 N HA 0.692 5.432 4.740 0.001 0.000 0.288 153 N C -0.511 174.928 175.510 -0.118 0.000 1.220 153 N CA -0.827 52.289 53.050 0.110 0.000 0.893 153 N CB 1.574 40.097 38.487 0.060 0.000 1.256 153 N HN 0.298 nan 8.380 nan 0.000 0.534 154 L N 1.009 121.966 121.223 -0.443 0.000 2.272 154 L HA 0.384 4.725 4.340 0.001 0.000 0.289 154 L C -0.517 176.186 176.870 -0.278 0.000 1.032 154 L CA -0.137 54.343 54.840 -0.600 0.000 0.810 154 L CB 0.486 41.851 42.059 -1.158 0.000 1.205 154 L HN 0.285 nan 8.230 nan 0.000 0.422 155 E N 5.880 125.975 120.200 -0.176 0.000 2.055 155 E HA 0.199 4.550 4.350 0.001 0.000 0.274 155 E C 0.750 177.289 176.600 -0.103 0.000 0.949 155 E CA -0.146 56.195 56.400 -0.099 0.000 0.775 155 E CB 1.587 31.254 29.700 -0.054 0.000 1.097 155 E HN 0.784 nan 8.360 nan 0.000 0.404 156 L N 1.420 122.583 121.223 -0.100 0.000 2.156 156 L HA -0.069 4.272 4.340 0.001 0.000 0.208 156 L C 1.193 178.022 176.870 -0.068 0.000 1.095 156 L CA 1.107 55.887 54.840 -0.100 0.000 0.770 156 L CB -0.077 41.915 42.059 -0.111 0.000 0.914 156 L HN 0.388 nan 8.230 nan 0.000 0.439 157 T N -3.143 111.384 114.554 -0.045 0.000 2.907 157 T HA 0.388 4.739 4.350 0.001 0.000 0.292 157 T C -0.182 174.505 174.700 -0.022 0.000 1.043 157 T CA -0.893 61.188 62.100 -0.031 0.000 1.003 157 T CB 2.274 71.130 68.868 -0.019 0.000 1.084 157 T HN -0.048 nan 8.240 nan 0.000 0.483 158 R N 0.560 121.048 120.500 -0.019 0.000 2.583 158 R HA 0.420 4.760 4.340 0.001 0.000 0.274 158 R C -1.114 175.183 176.300 -0.005 0.000 0.998 158 R CA 0.080 56.172 56.100 -0.014 0.000 1.081 158 R CB 0.007 30.298 30.300 -0.015 0.000 0.940 158 R HN 0.542 nan 8.270 nan 0.000 0.413 159 V N 4.094 124.005 119.914 -0.004 0.000 2.686 159 V HA 0.167 4.287 4.120 0.001 0.000 0.306 159 V C -0.086 176.010 176.094 0.003 0.000 1.065 159 V CA -0.627 61.675 62.300 0.004 0.000 0.894 159 V CB 2.067 33.895 31.823 0.008 0.000 1.004 159 V HN 1.075 nan 8.190 nan 0.000 0.424 160 S N 3.586 119.288 115.700 0.004 0.000 2.617 160 S HA 0.132 4.603 4.470 0.001 0.000 0.255 160 S C 1.409 176.013 174.600 0.005 0.000 1.318 160 S CA 0.359 58.560 58.200 0.003 0.000 0.978 160 S CB 0.798 63.999 63.200 0.003 0.000 0.961 160 S HN 0.661 nan 8.310 nan 0.000 0.582 161 S N 1.636 117.339 115.700 0.005 0.000 2.419 161 S HA -0.130 4.341 4.470 0.001 0.000 0.235 161 S C 1.601 176.206 174.600 0.009 0.000 1.019 161 S CA 1.426 59.630 58.200 0.007 0.000 0.982 161 S CB -0.904 62.299 63.200 0.006 0.000 0.789 161 S HN 0.846 nan 8.310 nan 0.000 0.490 162 N N 0.187 118.893 118.700 0.010 0.000 2.336 162 N HA 0.178 4.918 4.740 0.001 0.000 0.189 162 N C 1.081 176.599 175.510 0.014 0.000 1.113 162 N CA 0.552 53.609 53.050 0.012 0.000 0.858 162 N CB 0.343 38.836 38.487 0.010 0.000 0.970 162 N HN 0.427 nan 8.380 nan 0.000 0.471 163 G N 0.658 109.466 108.800 0.014 0.000 2.141 163 G HA2 -0.257 3.703 3.960 0.001 0.000 0.231 163 G HA3 -0.257 3.703 3.960 0.001 0.000 0.231 163 G C -0.211 174.701 174.900 0.019 0.000 0.984 163 G CA -0.141 44.969 45.100 0.018 0.000 0.660 163 G HN 0.343 nan 8.290 nan 0.000 0.525 164 S N 2.653 118.362 115.700 0.016 0.000 2.545 164 S HA 0.539 5.009 4.470 0.001 0.000 0.275 164 S C -1.742 172.868 174.600 0.016 0.000 1.299 164 S CA -0.628 57.582 58.200 0.017 0.000 1.048 164 S CB 1.725 64.933 63.200 0.013 0.000 0.938 164 S HN 0.371 nan 8.310 nan 0.000 0.496 165 P HA 0.174 nan 4.420 nan 0.000 0.280 165 P C -1.060 176.248 177.300 0.014 0.000 1.244 165 P CA -0.567 62.546 63.100 0.022 0.000 0.784 165 P CB 0.617 32.338 31.700 0.036 0.000 0.913 166 Q N 1.410 121.214 119.800 0.007 0.000 2.214 166 Q HA 0.561 4.901 4.340 0.001 0.000 0.251 166 Q C 0.739 176.737 176.000 -0.004 0.000 0.936 166 Q CA -0.471 55.331 55.803 -0.002 0.000 0.894 166 Q CB 1.343 30.077 28.738 -0.007 0.000 1.252 166 Q HN 0.543 nan 8.270 nan 0.000 0.448 167 G N -0.330 108.462 108.800 -0.014 0.000 2.502 167 G HA2 0.370 4.330 3.960 0.001 0.000 0.305 167 G HA3 0.370 4.330 3.960 0.001 0.000 0.305 167 G C -0.330 174.555 174.900 -0.025 0.000 1.190 167 G CA -0.492 44.595 45.100 -0.021 0.000 0.933 167 G HN 0.623 nan 8.290 nan 0.000 0.503 168 S N -1.625 114.058 115.700 -0.028 0.000 3.641 168 S HA -0.176 4.294 4.470 0.001 0.000 0.346 168 S C 0.445 175.030 174.600 -0.027 0.000 1.074 168 S CA 1.010 59.193 58.200 -0.029 0.000 1.026 168 S CB -1.530 61.651 63.200 -0.032 0.000 0.908 168 S HN 1.045 nan 8.310 nan 0.000 0.479 169 S N -0.413 115.273 115.700 -0.023 0.000 2.578 169 S HA 0.852 5.322 4.470 0.001 0.000 0.301 169 S C -0.601 173.980 174.600 -0.033 0.000 1.091 169 S CA -0.196 57.988 58.200 -0.026 0.000 1.032 169 S CB 2.089 65.276 63.200 -0.021 0.000 1.064 169 S HN 0.833 nan 8.310 nan 0.000 0.508 170 V N 2.490 122.378 119.914 -0.042 0.000 2.891 170 V HA 0.880 5.001 4.120 0.001 0.000 0.304 170 V C -0.311 175.745 176.094 -0.063 0.000 1.171 170 V CA 0.379 62.645 62.300 -0.057 0.000 0.943 170 V CB 1.526 33.310 31.823 -0.065 0.000 1.037 170 V HN 1.147 nan 8.190 nan 0.000 0.427 171 G N 5.637 114.393 108.800 -0.074 0.000 2.718 171 G HA2 0.785 4.745 3.960 0.001 0.000 0.295 171 G HA3 0.785 4.745 3.960 0.001 0.000 0.295 171 G C -1.747 173.103 174.900 -0.084 0.000 1.421 171 G CA -0.896 44.160 45.100 -0.072 0.000 0.902 171 G HN 0.790 nan 8.290 nan 0.000 0.501 172 R N -0.408 120.053 120.500 -0.066 0.000 2.771 172 R HA 0.795 5.135 4.340 0.001 0.000 0.274 172 R C -1.107 175.181 176.300 -0.019 0.000 0.987 172 R CA -1.016 55.065 56.100 -0.031 0.000 0.908 172 R CB 2.626 32.934 30.300 0.013 0.000 1.213 172 R HN 0.805 nan 8.270 nan 0.000 0.468 173 A N 2.519 125.325 122.820 -0.025 0.000 2.343 173 A HA 0.663 4.984 4.320 0.001 0.000 0.308 173 A C -1.236 176.393 177.584 0.075 0.000 1.092 173 A CA -0.623 51.415 52.037 0.002 0.000 0.751 173 A CB 0.871 19.843 19.000 -0.047 0.000 1.203 173 A HN 0.438 nan 8.150 nan 0.000 0.452 174 L N 1.931 123.227 121.223 0.123 0.000 2.346 174 L HA 0.543 4.884 4.340 0.001 0.000 0.274 174 L C -0.224 176.768 176.870 0.204 0.000 1.007 174 L CA -0.413 54.516 54.840 0.148 0.000 0.818 174 L CB 1.503 43.592 42.059 0.051 0.000 1.284 174 L HN 0.700 nan 8.230 nan 0.000 0.424 175 F N 1.275 121.255 119.950 0.051 0.000 2.538 175 F HA 0.013 4.541 4.527 0.001 0.000 0.371 175 F C 1.094 176.877 175.800 -0.029 0.000 1.087 175 F CA 0.095 58.007 58.000 -0.147 0.000 1.250 175 F CB 0.426 39.113 39.000 -0.521 0.000 1.110 175 F HN 0.509 nan 8.300 nan 0.000 0.570 176 Y N 4.889 124.672 120.300 -0.862 0.000 2.128 176 Y HA -0.036 4.515 4.550 0.001 0.000 0.284 176 Y C 1.191 176.837 175.900 -0.424 0.000 1.154 176 Y CA 1.450 59.212 58.100 -0.562 0.000 1.149 176 Y CB -0.597 37.498 38.460 -0.610 0.000 0.976 176 Y HN 0.581 nan 8.280 nan 0.000 0.505 177 A N 1.074 123.591 122.820 -0.505 0.000 2.363 177 A HA 0.389 4.709 4.320 0.001 0.000 0.270 177 A C -2.402 175.228 177.584 0.076 0.000 1.121 177 A CA -1.420 50.532 52.037 -0.142 0.000 0.800 177 A CB -0.383 18.689 19.000 0.119 0.000 1.052 177 A HN 0.207 nan 8.150 nan 0.000 0.493 178 P HA 0.246 nan 4.420 nan 0.000 0.267 178 P C -0.785 176.804 177.300 0.482 0.000 1.200 178 P CA 0.013 63.254 63.100 0.234 0.000 0.772 178 P CB 0.653 32.414 31.700 0.102 0.000 0.855 179 V N 2.747 122.943 119.914 0.471 0.000 2.555 179 V HA 0.229 4.349 4.120 0.001 0.000 0.302 179 V C -0.092 176.131 176.094 0.215 0.000 1.038 179 V CA -0.501 62.032 62.300 0.389 0.000 0.887 179 V CB 1.380 33.378 31.823 0.291 0.000 0.991 179 V HN 0.578 nan 8.190 nan 0.000 0.434 180 H N 4.596 123.533 119.070 -0.221 0.000 2.640 180 H HA 0.382 4.939 4.556 0.001 0.000 0.297 180 H C 0.751 175.920 175.328 -0.264 0.000 1.073 180 H CA -0.523 55.078 56.048 -0.745 0.000 1.305 180 H CB 1.221 30.353 29.762 -1.050 0.000 1.404 180 H HN 0.764 nan 8.280 nan 0.000 0.459 181 I N 1.708 122.198 120.570 -0.134 0.000 3.968 181 I HA 0.303 4.473 4.170 0.001 0.000 0.328 181 I C -0.178 175.941 176.117 0.005 0.000 1.290 181 I CA -0.307 60.996 61.300 0.005 0.000 1.163 181 I CB 0.446 38.526 38.000 0.133 0.000 1.024 181 I HN 0.313 nan 8.210 nan 0.000 0.413 182 W N 1.253 122.335 121.300 -0.365 0.000 3.107 182 W HA 0.706 5.366 4.660 0.000 0.000 0.331 182 W C -1.524 174.704 176.519 -0.485 0.000 1.204 182 W CA -0.446 56.735 57.345 -0.273 0.000 1.184 182 W CB 1.533 30.927 29.460 -0.109 0.000 1.421 182 W HN -0.212 nan 8.180 nan 0.000 0.544 183 E N 1.802 121.231 120.200 -1.285 0.000 2.352 183 E HA 0.155 4.506 4.350 0.001 0.000 0.280 183 E C 0.604 175.984 176.600 -2.034 0.000 0.930 183 E CA 0.168 55.774 56.400 -1.324 0.000 0.765 183 E CB 2.451 31.700 29.700 -0.752 0.000 1.219 183 E HN 0.504 nan 8.360 nan 0.000 0.434 184 S N 2.351 117.056 115.700 -1.658 0.000 2.389 184 S HA -0.221 4.249 4.470 0.001 0.000 0.229 184 S C 1.327 175.623 174.600 -0.507 0.000 1.048 184 S CA 2.583 60.205 58.200 -0.964 0.000 1.117 184 S CB -0.295 62.730 63.200 -0.291 0.000 1.020 184 S HN 0.486 nan 8.310 nan 0.000 0.430 185 S N 1.260 116.746 115.700 -0.357 0.000 2.743 185 S HA 0.643 5.113 4.470 0.001 0.000 0.230 185 S C 0.375 174.844 174.600 -0.218 0.000 0.950 185 S CA 0.006 58.082 58.200 -0.208 0.000 0.976 185 S CB -0.477 62.647 63.200 -0.128 0.000 0.779 185 S HN 0.816 nan 8.310 nan 0.000 0.487 186 A N 1.588 124.210 122.820 -0.329 0.000 2.492 186 A HA 0.495 4.815 4.320 0.001 0.000 0.254 186 A C 1.291 178.795 177.584 -0.134 0.000 1.091 186 A CA -0.175 51.714 52.037 -0.246 0.000 0.768 186 A CB 0.197 18.993 19.000 -0.339 0.000 1.028 186 A HN 0.990 nan 8.150 nan 0.000 0.498 187 V N 1.904 121.765 119.914 -0.088 0.000 2.825 187 V HA 0.288 4.408 4.120 0.001 0.000 0.246 187 V C 0.717 176.784 176.094 -0.045 0.000 1.068 187 V CA 1.242 63.511 62.300 -0.052 0.000 1.088 187 V CB -0.472 31.325 31.823 -0.043 0.000 0.733 187 V HN 0.984 nan 8.190 nan 0.000 0.468 188 V N 0.396 120.277 119.914 -0.055 0.000 2.733 188 V HA 0.894 5.014 4.120 0.001 0.000 0.306 188 V C -0.677 175.388 176.094 -0.048 0.000 1.084 188 V CA 0.065 62.335 62.300 -0.051 0.000 0.905 188 V CB 1.451 33.239 31.823 -0.058 0.000 1.010 188 V HN 0.849 nan 8.190 nan 0.000 0.424 189 A N 4.862 127.669 122.820 -0.023 0.000 2.356 189 A HA 1.006 5.326 4.320 0.001 0.000 0.310 189 A C -0.302 177.305 177.584 0.039 0.000 1.075 189 A CA 0.101 52.149 52.037 0.018 0.000 0.746 189 A CB 1.826 20.870 19.000 0.073 0.000 1.221 189 A HN 1.836 nan 8.150 nan 0.000 0.443 190 S N 0.629 116.360 115.700 0.052 0.000 2.638 190 S HA 0.923 5.393 4.470 0.001 0.000 0.274 190 S C -0.824 173.847 174.600 0.120 0.000 1.157 190 S CA -0.620 57.597 58.200 0.029 0.000 0.826 190 S CB 1.484 64.638 63.200 -0.076 0.000 1.139 190 S HN 1.907 nan 8.310 nan 0.000 0.474 191 F N -1.127 118.847 119.950 0.041 0.000 2.668 191 F HA 0.901 5.429 4.527 0.001 0.000 0.309 191 F C -1.399 174.352 175.800 -0.083 0.000 1.117 191 F CA -0.842 57.097 58.000 -0.101 0.000 0.951 191 F CB 1.174 40.178 39.000 0.006 0.000 1.323 191 F HN 0.978 nan 8.300 nan 0.000 0.451 192 E N 1.993 122.255 120.200 0.102 0.000 2.335 192 E HA 0.804 5.155 4.350 0.001 0.000 0.280 192 E C -2.127 174.520 176.600 0.078 0.000 0.918 192 E CA -1.288 55.171 56.400 0.098 0.000 0.765 192 E CB 2.119 31.805 29.700 -0.022 0.000 1.218 192 E HN 1.201 nan 8.360 nan 0.000 0.425 193 A N 2.133 125.036 122.820 0.140 0.000 2.401 193 A HA 0.809 5.129 4.320 0.001 0.000 0.310 193 A C -0.817 176.841 177.584 0.124 0.000 1.075 193 A CA -0.628 51.469 52.037 0.101 0.000 0.746 193 A CB 2.195 21.052 19.000 -0.238 0.000 1.277 193 A HN 0.541 nan 8.150 nan 0.000 0.425 194 T N 1.666 116.361 114.554 0.235 0.000 2.912 194 T HA 0.740 5.091 4.350 0.001 0.000 0.299 194 T C -1.134 173.803 174.700 0.395 0.000 1.052 194 T CA -0.171 62.035 62.100 0.175 0.000 0.996 194 T CB 0.949 69.899 68.868 0.137 0.000 1.070 194 T HN 1.074 nan 8.240 nan 0.000 0.465 195 F N -0.792 119.213 119.950 0.091 0.000 2.641 195 F HA 0.776 5.303 4.527 0.001 0.000 0.308 195 F C -0.470 175.419 175.800 0.147 0.000 1.105 195 F CA -1.171 56.939 58.000 0.182 0.000 0.964 195 F CB 0.975 40.044 39.000 0.115 0.000 1.294 195 F HN 0.547 nan 8.300 nan 0.000 0.442 196 T N 0.722 115.455 114.554 0.299 0.000 2.829 196 T HA 0.838 5.189 4.350 0.001 0.000 0.280 196 T C -1.056 173.819 174.700 0.291 0.000 0.999 196 T CA -0.547 61.608 62.100 0.092 0.000 0.983 196 T CB 1.499 70.374 68.868 0.011 0.000 0.968 196 T HN 1.022 nan 8.240 nan 0.000 0.446 197 F N 1.333 121.355 119.950 0.120 0.000 2.613 197 F HA 0.864 5.392 4.527 0.001 0.000 0.314 197 F C -1.872 174.021 175.800 0.155 0.000 1.075 197 F CA -1.929 56.176 58.000 0.176 0.000 0.945 197 F CB 1.496 40.646 39.000 0.251 0.000 1.310 197 F HN 0.584 nan 8.300 nan 0.000 0.467 198 L N 3.605 125.002 121.223 0.291 0.000 2.415 198 L HA 0.604 4.944 4.340 0.001 0.000 0.268 198 L C -1.474 175.568 176.870 0.287 0.000 0.984 198 L CA -0.952 54.013 54.840 0.208 0.000 0.853 198 L CB 1.071 43.207 42.059 0.129 0.000 1.215 198 L HN 0.694 nan 8.230 nan 0.000 0.419 199 I N 4.875 125.656 120.570 0.352 0.000 2.330 199 I HA 0.427 4.598 4.170 0.001 0.000 0.289 199 I C -0.140 176.083 176.117 0.175 0.000 1.001 199 I CA -0.355 61.117 61.300 0.287 0.000 1.193 199 I CB 1.174 39.384 38.000 0.350 0.000 1.345 199 I HN 0.500 nan 8.210 nan 0.000 0.461 200 K N 4.297 124.772 120.400 0.126 0.000 2.443 200 K HA 0.631 4.951 4.320 0.001 0.000 0.252 200 K C -1.305 175.337 176.600 0.071 0.000 0.933 200 K CA -0.419 55.917 56.287 0.082 0.000 0.792 200 K CB 2.061 34.601 32.500 0.068 0.000 1.185 200 K HN 0.539 nan 8.250 nan 0.000 0.425 201 S N 3.039 118.773 115.700 0.055 0.000 2.540 201 S HA 0.462 4.932 4.470 0.001 0.000 0.275 201 S C -2.134 172.491 174.600 0.042 0.000 1.123 201 S CA -1.436 56.799 58.200 0.058 0.000 0.907 201 S CB 1.401 64.647 63.200 0.077 0.000 1.081 201 S HN 0.565 nan 8.310 nan 0.000 0.476 202 P HA 0.123 nan 4.420 nan 0.000 0.233 202 P C -0.401 176.921 177.300 0.037 0.000 1.167 202 P CA 0.445 63.564 63.100 0.031 0.000 0.770 202 P CB -0.011 31.706 31.700 0.029 0.000 0.837 203 D N -0.537 119.900 120.400 0.061 0.000 2.348 203 D HA 0.140 4.781 4.640 0.001 0.000 0.249 203 D C 1.155 177.474 176.300 0.031 0.000 1.110 203 D CA -0.436 53.615 54.000 0.084 0.000 0.967 203 D CB 1.135 42.047 40.800 0.186 0.000 1.139 203 D HN -0.172 nan 8.370 nan 0.000 0.466 204 S N -0.831 114.863 115.700 -0.011 0.000 2.446 204 S HA -0.037 4.433 4.470 0.001 0.000 0.225 204 S C 0.329 174.706 174.600 -0.373 0.000 1.016 204 S CA 0.418 58.496 58.200 -0.202 0.000 0.943 204 S CB 0.017 63.033 63.200 -0.306 0.000 0.786 204 S HN 0.345 nan 8.310 nan 0.000 0.508 205 H N 1.433 120.559 119.070 0.094 0.000 2.530 205 H HA 0.333 4.889 4.556 0.001 0.000 0.246 205 H C -2.808 172.588 175.328 0.113 0.000 1.346 205 H CA -2.037 54.022 56.048 0.019 0.000 1.424 205 H CB 0.582 30.258 29.762 -0.142 0.000 1.445 205 H HN 0.311 nan 8.280 nan 0.000 0.511 206 P HA 0.426 nan 4.420 nan 0.000 0.276 206 P C -0.623 176.820 177.300 0.238 0.000 1.244 206 P CA -0.411 62.808 63.100 0.198 0.000 0.801 206 P CB 2.005 33.775 31.700 0.116 0.000 1.006 207 A N 1.331 124.277 122.820 0.209 0.000 2.594 207 A HA 0.491 4.812 4.320 0.001 0.000 0.295 207 A C -0.076 177.577 177.584 0.115 0.000 1.071 207 A CA -0.451 51.688 52.037 0.171 0.000 0.685 207 A CB 1.089 20.090 19.000 0.001 0.000 1.285 207 A HN 0.482 nan 8.150 nan 0.000 0.405 208 D N -0.024 120.431 120.400 0.092 0.000 2.531 208 D HA 0.407 5.048 4.640 0.001 0.000 0.263 208 D C 0.828 177.195 176.300 0.112 0.000 1.057 208 D CA 1.582 55.644 54.000 0.102 0.000 0.909 208 D CB 1.457 42.291 40.800 0.056 0.000 1.236 208 D HN 1.188 nan 8.370 nan 0.000 0.494 209 G N 0.361 109.213 108.800 0.087 0.000 2.359 209 G HA2 0.272 4.233 3.960 0.001 0.000 0.293 209 G HA3 0.272 4.233 3.960 0.001 0.000 0.293 209 G C -1.887 173.026 174.900 0.022 0.000 1.300 209 G CA -0.838 44.311 45.100 0.081 0.000 0.888 209 G HN 0.017 nan 8.290 nan 0.000 0.541 210 I N 0.282 120.842 120.570 -0.015 0.000 2.647 210 I HA 0.731 4.901 4.170 0.001 0.000 0.295 210 I C 0.159 176.233 176.117 -0.072 0.000 1.078 210 I CA -0.990 60.268 61.300 -0.070 0.000 1.048 210 I CB 2.206 40.145 38.000 -0.103 0.000 1.239 210 I HN 1.066 nan 8.210 nan 0.000 0.421 211 A N 4.455 127.223 122.820 -0.088 0.000 2.515 211 A HA 0.699 5.020 4.320 0.001 0.000 0.298 211 A C -1.544 176.022 177.584 -0.031 0.000 1.059 211 A CA -0.419 51.608 52.037 -0.017 0.000 0.698 211 A CB 1.498 20.499 19.000 0.000 0.000 1.289 211 A HN 0.556 nan 8.150 nan 0.000 0.404 212 F N 3.344 123.244 119.950 -0.083 0.000 2.411 212 F HA 0.704 5.232 4.527 0.001 0.000 0.350 212 F C -0.751 175.084 175.800 0.057 0.000 1.114 212 F CA -1.265 56.651 58.000 -0.140 0.000 1.135 212 F CB 0.472 39.476 39.000 0.007 0.000 1.120 212 F HN 0.550 nan 8.300 nan 0.000 0.495 213 F N 5.489 124.864 119.950 -0.958 0.000 2.620 213 F HA 0.831 5.358 4.527 0.001 0.000 0.320 213 F C -1.782 173.535 175.800 -0.805 0.000 1.069 213 F CA -1.960 55.619 58.000 -0.702 0.000 0.953 213 F CB 1.122 39.876 39.000 -0.410 0.000 1.322 213 F HN 0.247 nan 8.300 nan 0.000 0.479 214 I N 2.337 122.679 120.570 -0.379 0.000 2.466 214 I HA 0.620 4.791 4.170 0.001 0.000 0.289 214 I C -0.696 175.399 176.117 -0.036 0.000 1.026 214 I CA -0.582 60.515 61.300 -0.339 0.000 1.078 214 I CB 2.025 39.879 38.000 -0.243 0.000 1.249 214 I HN 0.913 nan 8.210 nan 0.000 0.429 215 S N 3.981 119.684 115.700 0.006 0.000 2.720 215 S HA 0.494 4.965 4.470 0.001 0.000 0.287 215 S C -0.834 173.804 174.600 0.063 0.000 1.168 215 S CA -1.111 57.144 58.200 0.091 0.000 0.832 215 S CB 1.490 64.816 63.200 0.209 0.000 1.166 215 S HN 0.669 nan 8.310 nan 0.000 0.493 216 N N 0.905 119.642 118.700 0.061 0.000 2.374 216 N HA 0.018 4.759 4.740 0.001 0.000 0.241 216 N C 1.638 177.180 175.510 0.053 0.000 1.262 216 N CA 0.059 53.145 53.050 0.061 0.000 0.880 216 N CB 0.210 38.725 38.487 0.046 0.000 1.105 216 N HN 0.899 nan 8.380 nan 0.000 0.438 217 I N -2.500 118.101 120.570 0.052 0.000 2.756 217 I HA -0.152 4.018 4.170 0.001 0.000 0.262 217 I C 0.401 176.512 176.117 -0.010 0.000 1.225 217 I CA 1.355 62.668 61.300 0.022 0.000 1.472 217 I CB -0.417 37.587 38.000 0.008 0.000 1.094 217 I HN 0.446 nan 8.210 nan 0.000 0.454 218 D N 1.316 121.713 120.400 -0.005 0.000 2.427 218 D HA 0.070 4.710 4.640 0.001 0.000 0.224 218 D C 0.635 176.929 176.300 -0.009 0.000 1.157 218 D CA -0.221 53.768 54.000 -0.018 0.000 0.828 218 D CB 0.052 40.838 40.800 -0.022 0.000 0.974 218 D HN 0.207 nan 8.370 nan 0.000 0.498 219 S N 0.584 116.289 115.700 0.009 0.000 2.563 219 S HA 0.293 4.763 4.470 0.001 0.000 0.284 219 S C 0.147 174.738 174.600 -0.016 0.000 1.331 219 S CA -0.119 58.083 58.200 0.002 0.000 1.047 219 S CB 0.390 63.624 63.200 0.056 0.000 0.859 219 S HN 0.504 nan 8.310 nan 0.000 0.514 220 S N 3.720 119.389 115.700 -0.051 0.000 2.607 220 S HA 0.553 5.023 4.470 0.001 0.000 0.273 220 S C -0.670 173.869 174.600 -0.101 0.000 1.148 220 S CA -1.033 57.132 58.200 -0.059 0.000 0.833 220 S CB 0.487 63.661 63.200 -0.043 0.000 1.130 220 S HN 0.654 nan 8.310 nan 0.000 0.470 221 I N 2.738 123.244 120.570 -0.106 0.000 2.664 221 I HA 0.203 4.373 4.170 0.001 0.000 0.284 221 I C -1.974 174.079 176.117 -0.107 0.000 1.154 221 I CA -1.212 60.007 61.300 -0.135 0.000 1.402 221 I CB -0.083 37.849 38.000 -0.114 0.000 1.395 221 I HN 0.501 nan 8.210 nan 0.000 0.545 222 P HA 0.109 nan 4.420 nan 0.000 0.272 222 P C -0.597 176.668 177.300 -0.059 0.000 1.223 222 P CA -0.393 62.661 63.100 -0.077 0.000 0.784 222 P CB 0.463 32.119 31.700 -0.072 0.000 0.923 223 S N 0.783 116.459 115.700 -0.040 0.000 2.549 223 S HA 0.359 4.829 4.470 0.001 0.000 0.286 223 S C 1.311 175.896 174.600 -0.026 0.000 1.314 223 S CA 0.705 58.886 58.200 -0.032 0.000 1.062 223 S CB -0.416 62.770 63.200 -0.024 0.000 0.865 223 S HN 0.936 nan 8.310 nan 0.000 0.498 224 G N 2.248 111.032 108.800 -0.026 0.000 2.273 224 G HA2 -0.285 3.675 3.960 0.001 0.000 0.280 224 G HA3 -0.285 3.675 3.960 0.001 0.000 0.280 224 G C 0.447 175.335 174.900 -0.020 0.000 1.047 224 G CA 0.315 45.403 45.100 -0.021 0.000 0.869 224 G HN 1.026 nan 8.290 nan 0.000 0.502 225 S N -0.881 114.799 115.700 -0.033 0.000 2.614 225 S HA 0.384 4.854 4.470 0.001 0.000 0.230 225 S C 1.189 175.765 174.600 -0.040 0.000 0.952 225 S CA 0.649 58.828 58.200 -0.036 0.000 0.949 225 S CB 0.173 63.329 63.200 -0.074 0.000 0.786 225 S HN 1.262 nan 8.310 nan 0.000 0.478 226 T N -1.063 113.471 114.554 -0.033 0.000 2.698 226 T HA 0.606 4.956 4.350 0.001 0.000 0.295 226 T C 1.358 176.047 174.700 -0.018 0.000 1.007 226 T CA -0.008 62.074 62.100 -0.031 0.000 0.980 226 T CB -0.066 68.784 68.868 -0.030 0.000 1.036 226 T HN 1.040 nan 8.240 nan 0.000 0.526 227 G N 1.844 110.633 108.800 -0.017 0.000 2.591 227 G HA2 -0.405 3.556 3.960 0.001 0.000 0.298 227 G HA3 -0.405 3.556 3.960 0.001 0.000 0.298 227 G C 0.844 175.750 174.900 0.009 0.000 1.195 227 G CA 0.890 45.982 45.100 -0.012 0.000 0.989 227 G HN 1.220 nan 8.290 nan 0.000 0.551 228 R N 0.758 121.270 120.500 0.020 0.000 2.285 228 R HA 0.270 4.610 4.340 0.001 0.000 0.213 228 R C 2.219 178.564 176.300 0.076 0.000 1.068 228 R CA 1.624 57.758 56.100 0.057 0.000 1.004 228 R CB -0.327 30.009 30.300 0.059 0.000 0.873 228 R HN 0.474 nan 8.270 nan 0.000 0.467 229 L N 1.270 122.531 121.223 0.063 0.000 2.611 229 L HA 0.213 4.554 4.340 0.001 0.000 0.229 229 L C 0.501 177.414 176.870 0.073 0.000 1.137 229 L CA -0.069 54.835 54.840 0.107 0.000 0.901 229 L CB -0.165 41.949 42.059 0.091 0.000 1.098 229 L HN 0.225 nan 8.230 nan 0.000 0.456 230 L N 0.578 121.813 121.223 0.020 0.000 4.137 230 L HA -0.330 4.011 4.340 0.001 0.000 0.421 230 L C 1.276 178.059 176.870 -0.146 0.000 1.162 230 L CA 0.458 55.272 54.840 -0.043 0.000 0.978 230 L CB -2.336 39.716 42.059 -0.012 0.000 1.957 230 L HN 0.602 nan 8.230 nan 0.000 0.978 231 G N -1.172 107.539 108.800 -0.148 0.000 2.168 231 G HA2 -0.340 3.620 3.960 0.001 0.000 0.263 231 G HA3 -0.340 3.620 3.960 0.001 0.000 0.263 231 G C 0.699 175.378 174.900 -0.367 0.000 0.977 231 G CA 0.658 45.630 45.100 -0.213 0.000 0.659 231 G HN 0.442 nan 8.290 nan 0.000 0.533 232 L N -2.194 118.751 121.223 -0.462 0.000 2.467 232 L HA 0.459 4.799 4.340 0.001 0.000 0.213 232 L C 0.837 177.184 176.870 -0.872 0.000 1.053 232 L CA 0.241 54.573 54.840 -0.846 0.000 0.847 232 L CB 0.107 41.400 42.059 -1.277 0.000 1.075 232 L HN 0.130 nan 8.230 nan 0.000 0.479 233 F N -0.042 119.829 119.950 -0.131 0.000 2.538 233 F HA 0.399 4.926 4.527 0.001 0.000 0.325 233 F C -1.589 174.168 175.800 -0.073 0.000 1.066 233 F CA -2.208 55.738 58.000 -0.091 0.000 0.946 233 F CB 0.300 39.261 39.000 -0.066 0.000 1.199 233 F HN -0.288 nan 8.300 nan 0.000 0.473 234 P HA 0.031 nan 4.420 nan 0.000 0.230 234 P C -0.810 176.520 177.300 0.050 0.000 1.168 234 P CA 0.972 64.104 63.100 0.053 0.000 0.793 234 P CB 0.215 31.935 31.700 0.033 0.000 0.851 235 D N -2.131 118.308 120.400 0.066 0.000 2.626 235 D HA 0.472 5.112 4.640 0.001 0.000 0.278 235 D C -0.499 175.800 176.300 -0.001 0.000 1.211 235 D CA -1.035 52.980 54.000 0.025 0.000 0.903 235 D CB 0.164 40.967 40.800 0.006 0.000 1.408 235 D HN -0.156 nan 8.370 nan 0.000 0.454 236 A N 0.094 122.900 122.820 -0.024 0.000 2.532 236 A HA 0.249 4.570 4.320 0.001 0.000 0.273 236 A C 0.044 177.577 177.584 -0.085 0.000 1.342 236 A CA -0.455 51.547 52.037 -0.059 0.000 0.929 236 A CB -1.443 17.537 19.000 -0.033 0.000 1.051 236 A HN 0.486 nan 8.150 nan 0.000 0.521 237 N N 0.000 118.649 118.700 -0.085 0.000 1.763 237 N HA 0.000 4.740 4.740 0.001 0.000 0.220 237 N CA 0.000 53.000 53.050 -0.083 0.000 0.885 237 N CB 0.000 38.454 38.487 -0.056 0.000 1.341 237 N HN 0.000 nan 8.380 nan 0.000 0.667