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 1yun_1_B DATA FIRST_RESID 2 DATA SEQUENCE GKRIGLFGGT FDPVHIGHMR SAVEMAEQFA LDELRLLPNA RPPHRETPQV DATA SEQUENCE SAAQRLAMVE RAVAGVERLT VDPRELQRDK PSYTIDTLES VRAELAADDQ DATA SEQUENCE LFMLIGWDAF CGLPTWHRWE ALLDHCHIVV LQRPDADSEP PESLRDLLAA DATA SEQUENCE RSVADPQALK GPGGQITFVW QTPLAVSATQ IRALLGAGRS VRFLVPDAVL DATA SEQUENCE NYIEAHHLYR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 2 G C 0.000 174.938 174.900 0.063 0.000 0.946 2 G CA 0.000 45.129 45.100 0.048 0.000 0.502 3 K N -0.265 120.175 120.400 0.067 0.000 2.177 3 K HA 0.754 5.074 4.320 -0.000 0.000 0.238 3 K C -0.400 176.278 176.600 0.130 0.000 1.015 3 K CA -0.891 55.447 56.287 0.084 0.000 0.922 3 K CB 1.582 34.124 32.500 0.069 0.000 1.127 3 K HN 0.367 nan 8.250 nan 0.000 0.469 4 R N 1.070 121.668 120.500 0.163 0.000 2.288 4 R HA 0.402 4.742 4.340 -0.000 0.000 0.326 4 R C -0.740 175.705 176.300 0.242 0.000 0.959 4 R CA -0.287 55.985 56.100 0.286 0.000 0.834 4 R CB 0.625 31.112 30.300 0.312 0.000 1.157 4 R HN 0.479 nan 8.270 nan 0.000 0.470 5 I N 2.086 122.824 120.570 0.280 0.000 2.389 5 I HA 0.343 4.513 4.170 -0.000 0.000 0.288 5 I C 0.672 176.937 176.117 0.246 0.000 0.999 5 I CA -0.727 60.690 61.300 0.194 0.000 1.129 5 I CB 2.053 40.124 38.000 0.119 0.000 1.288 5 I HN 0.639 nan 8.210 nan 0.000 0.444 6 G N 6.669 115.568 108.800 0.164 0.000 2.420 6 G HA2 0.641 4.601 3.960 -0.000 0.000 0.284 6 G HA3 0.641 4.601 3.960 -0.000 0.000 0.284 6 G C -0.854 174.125 174.900 0.131 0.000 1.177 6 G CA -0.462 44.721 45.100 0.139 0.000 0.841 6 G HN 0.468 nan 8.290 nan 0.000 0.527 7 L N 1.423 122.734 121.223 0.147 0.000 2.325 7 L HA 0.431 4.771 4.340 -0.000 0.000 0.281 7 L C -1.242 175.785 176.870 0.261 0.000 1.004 7 L CA -0.820 54.117 54.840 0.163 0.000 0.823 7 L CB 1.933 44.069 42.059 0.128 0.000 1.236 7 L HN 0.470 nan 8.230 nan 0.000 0.415 8 F N 3.562 123.562 119.950 0.084 0.000 2.443 8 F HA 0.588 5.115 4.527 0.000 0.000 0.369 8 F C 0.499 176.413 175.800 0.191 0.000 1.090 8 F CA -1.244 56.830 58.000 0.124 0.000 1.129 8 F CB 0.894 39.965 39.000 0.119 0.000 1.367 8 F HN 0.356 nan 8.300 nan 0.000 0.465 9 G N 1.900 110.697 108.800 -0.005 0.000 2.539 9 G HA2 0.541 4.500 3.960 -0.000 0.000 0.258 9 G HA3 0.541 4.500 3.960 -0.000 0.000 0.258 9 G C -0.138 174.422 174.900 -0.566 0.000 1.202 9 G CA 0.175 45.169 45.100 -0.177 0.000 0.851 9 G HN 1.238 nan 8.290 nan 0.000 0.556 10 G N -1.274 107.085 108.800 -0.734 0.000 2.321 10 G HA2 0.415 4.375 3.960 -0.000 0.000 0.298 10 G HA3 0.415 4.375 3.960 -0.000 0.000 0.298 10 G C 0.324 174.560 174.900 -1.107 0.000 1.385 10 G CA 0.738 45.115 45.100 -1.204 0.000 0.856 10 G HN 0.965 nan 8.290 nan 0.000 0.584 11 T N -1.219 112.809 114.554 -0.877 0.000 3.009 11 T HA 0.236 4.586 4.350 -0.000 0.000 0.258 11 T C 1.093 175.565 174.700 -0.379 0.000 1.063 11 T CA 1.411 63.217 62.100 -0.490 0.000 1.139 11 T CB -0.571 68.136 68.868 -0.269 0.000 0.890 11 T HN 1.269 nan 8.240 nan 0.000 0.471 12 F N 1.718 121.495 119.950 -0.289 0.000 2.555 12 F HA -0.132 4.395 4.527 0.000 0.000 0.252 12 F C -0.141 175.599 175.800 -0.099 0.000 1.036 12 F CA 0.225 58.035 58.000 -0.316 0.000 0.963 12 F CB -1.437 37.348 39.000 -0.358 0.000 1.076 12 F HN 0.253 nan 8.300 nan 0.000 0.832 13 D N 2.239 122.712 120.400 0.121 0.000 2.749 13 D HA 0.284 4.924 4.640 -0.000 0.000 0.338 13 D C -2.513 173.890 176.300 0.172 0.000 1.236 13 D CA -1.673 52.444 54.000 0.196 0.000 0.845 13 D CB 0.996 41.879 40.800 0.138 0.000 1.080 13 D HN 0.093 nan 8.370 nan 0.000 0.497 14 P HA 0.220 nan 4.420 nan 0.000 0.287 14 P C -0.074 177.345 177.300 0.198 0.000 1.292 14 P CA -0.758 62.464 63.100 0.203 0.000 0.879 14 P CB 1.782 33.602 31.700 0.199 0.000 1.214 15 V N 2.868 122.859 119.914 0.128 0.000 2.644 15 V HA 0.022 4.142 4.120 -0.000 0.000 0.305 15 V C -0.091 176.125 176.094 0.204 0.000 1.053 15 V CA 1.120 63.449 62.300 0.050 0.000 1.186 15 V CB -1.289 30.387 31.823 -0.244 0.000 0.895 15 V HN 0.890 nan 8.190 nan 0.000 0.490 16 H N 4.106 123.466 119.070 0.484 0.000 2.949 16 H HA 0.537 5.093 4.556 -0.000 0.000 0.310 16 H C 0.465 175.879 175.328 0.142 0.000 1.405 16 H CA -0.892 55.278 56.048 0.202 0.000 1.253 16 H CB 0.406 30.234 29.762 0.110 0.000 1.932 16 H HN 0.284 nan 8.280 nan 0.000 0.602 17 I N 0.805 121.570 120.570 0.325 0.000 2.335 17 I HA -0.075 4.095 4.170 -0.000 0.000 0.251 17 I C 2.309 178.554 176.117 0.214 0.000 1.129 17 I CA 1.875 63.295 61.300 0.200 0.000 1.402 17 I CB -1.335 36.742 38.000 0.129 0.000 1.069 17 I HN 0.956 nan 8.210 nan 0.000 0.424 18 G N -1.179 107.836 108.800 0.359 0.000 2.394 18 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.215 18 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.215 18 G C 1.557 176.545 174.900 0.147 0.000 1.165 18 G CA 0.788 46.017 45.100 0.215 0.000 0.784 18 G HN 0.456 nan 8.290 nan 0.000 0.535 19 H N -0.354 118.834 119.070 0.196 0.000 2.321 19 H HA -0.002 4.554 4.556 -0.000 0.000 0.300 19 H C 2.752 178.213 175.328 0.220 0.000 1.087 19 H CA 1.562 57.751 56.048 0.235 0.000 1.319 19 H CB 0.035 29.862 29.762 0.108 0.000 1.379 19 H HN 0.165 nan 8.280 nan 0.000 0.501 20 M N 0.029 119.771 119.600 0.237 0.000 2.156 20 M HA -0.078 4.402 4.480 -0.000 0.000 0.264 20 M C 2.296 178.637 176.300 0.068 0.000 1.067 20 M CA 1.086 56.462 55.300 0.126 0.000 1.131 20 M CB -0.587 32.063 32.600 0.083 0.000 1.368 20 M HN 0.105 nan 8.290 nan 0.000 0.416 21 R N 0.485 121.026 120.500 0.068 0.000 2.091 21 R HA -0.083 4.257 4.340 -0.000 0.000 0.238 21 R C 2.436 178.726 176.300 -0.017 0.000 1.136 21 R CA 2.077 58.192 56.100 0.025 0.000 0.959 21 R CB -0.981 29.337 30.300 0.029 0.000 0.856 21 R HN 0.334 nan 8.270 nan 0.000 0.437 22 S N -0.696 114.986 115.700 -0.029 0.000 2.382 22 S HA -0.072 4.398 4.470 -0.000 0.000 0.228 22 S C 1.896 176.343 174.600 -0.254 0.000 1.027 22 S CA 1.189 59.312 58.200 -0.128 0.000 0.991 22 S CB -0.383 62.748 63.200 -0.116 0.000 0.823 22 S HN 0.500 nan 8.310 nan 0.000 0.469 23 A N 0.586 123.252 122.820 -0.256 0.000 1.898 23 A HA 0.031 4.351 4.320 -0.000 0.000 0.216 23 A C 2.301 179.814 177.584 -0.118 0.000 1.181 23 A CA 1.624 53.507 52.037 -0.257 0.000 0.620 23 A CB -0.896 18.060 19.000 -0.073 0.000 0.819 23 A HN 0.446 nan 8.150 nan 0.000 0.442 24 V N 0.134 120.012 119.914 -0.061 0.000 2.515 24 V HA -0.216 3.904 4.120 -0.000 0.000 0.250 24 V C 2.320 178.393 176.094 -0.035 0.000 1.058 24 V CA 2.134 64.414 62.300 -0.033 0.000 1.064 24 V CB -0.701 31.115 31.823 -0.012 0.000 0.675 24 V HN 0.631 nan 8.190 nan 0.000 0.461 25 E N -0.478 119.694 120.200 -0.046 0.000 2.158 25 E HA -0.168 4.182 4.350 -0.000 0.000 0.191 25 E C 2.133 178.726 176.600 -0.011 0.000 0.982 25 E CA 1.199 57.581 56.400 -0.030 0.000 0.823 25 E CB -0.114 29.564 29.700 -0.036 0.000 0.766 25 E HN 0.577 nan 8.360 nan 0.000 0.468 26 M N 0.687 120.265 119.600 -0.038 0.000 2.156 26 M HA -0.046 4.434 4.480 -0.000 0.000 0.264 26 M C 2.286 178.612 176.300 0.044 0.000 1.067 26 M CA 1.468 56.783 55.300 0.026 0.000 1.131 26 M CB -0.013 32.515 32.600 -0.119 0.000 1.368 26 M HN 0.096 nan 8.290 nan 0.000 0.416 27 A N 0.316 123.121 122.820 -0.025 0.000 1.978 27 A HA -0.201 4.119 4.320 -0.000 0.000 0.220 27 A C 1.887 179.476 177.584 0.008 0.000 1.170 27 A CA 2.016 54.046 52.037 -0.012 0.000 0.636 27 A CB -0.726 18.263 19.000 -0.019 0.000 0.810 27 A HN 0.713 nan 8.150 nan 0.000 0.448 28 E N -1.131 119.072 120.200 0.005 0.000 2.033 28 E HA -0.162 4.188 4.350 -0.000 0.000 0.189 28 E C 2.315 178.907 176.600 -0.014 0.000 0.979 28 E CA 0.766 57.163 56.400 -0.004 0.000 0.802 28 E CB -0.185 29.509 29.700 -0.011 0.000 0.763 28 E HN 0.670 nan 8.360 nan 0.000 0.449 29 Q N -0.197 119.600 119.800 -0.006 0.000 2.096 29 Q HA -0.196 4.144 4.340 -0.000 0.000 0.208 29 Q C 1.338 177.209 176.000 -0.215 0.000 0.993 29 Q CA 1.521 57.270 55.803 -0.090 0.000 0.862 29 Q CB -0.037 28.669 28.738 -0.052 0.000 0.915 29 Q HN 0.241 nan 8.270 nan 0.000 0.416 30 F N -0.728 119.116 119.950 -0.176 0.000 2.732 30 F HA 0.310 4.837 4.527 0.000 0.000 0.303 30 F C 0.936 176.599 175.800 -0.227 0.000 1.110 30 F CA 0.358 58.193 58.000 -0.274 0.000 1.355 30 F CB 0.152 38.856 39.000 -0.493 0.000 1.081 30 F HN 0.082 nan 8.300 nan 0.000 0.565 31 A N 0.686 123.498 122.820 -0.012 0.000 2.687 31 A HA -0.251 4.069 4.320 -0.000 0.000 0.299 31 A C 0.361 177.946 177.584 0.002 0.000 1.497 31 A CA 0.198 52.228 52.037 -0.011 0.000 0.751 31 A CB -2.493 16.496 19.000 -0.018 0.000 1.048 31 A HN 0.365 nan 8.150 nan 0.000 0.464 32 L N -0.354 120.868 121.223 -0.001 0.000 2.467 32 L HA 0.158 4.498 4.340 -0.000 0.000 0.270 32 L C 1.403 178.292 176.870 0.031 0.000 1.205 32 L CA -0.295 54.551 54.840 0.009 0.000 0.828 32 L CB 0.259 42.314 42.059 -0.006 0.000 1.101 32 L HN 0.427 nan 8.230 nan 0.000 0.479 33 D N 0.458 120.890 120.400 0.053 0.000 2.183 33 D HA -0.028 4.612 4.640 -0.000 0.000 0.205 33 D C 0.440 176.765 176.300 0.040 0.000 0.962 33 D CA 1.172 55.200 54.000 0.046 0.000 0.849 33 D CB 0.489 41.323 40.800 0.057 0.000 0.978 33 D HN 0.539 nan 8.370 nan 0.000 0.488 34 E N -0.176 120.054 120.200 0.050 0.000 2.343 34 E HA 0.431 4.781 4.350 -0.000 0.000 0.278 34 E C -1.767 174.863 176.600 0.050 0.000 0.910 34 E CA -0.574 55.852 56.400 0.044 0.000 0.757 34 E CB 2.079 31.806 29.700 0.045 0.000 1.218 34 E HN -0.091 nan 8.360 nan 0.000 0.435 35 L N 4.611 125.858 121.223 0.041 0.000 2.343 35 L HA 0.572 4.912 4.340 -0.000 0.000 0.278 35 L C -1.009 175.900 176.870 0.064 0.000 0.996 35 L CA -0.590 54.281 54.840 0.052 0.000 0.831 35 L CB 0.821 42.895 42.059 0.027 0.000 1.232 35 L HN 0.520 nan 8.230 nan 0.000 0.413 36 R N 5.372 125.923 120.500 0.084 0.000 2.207 36 R HA 0.406 4.746 4.340 -0.000 0.000 0.334 36 R C -1.015 175.352 176.300 0.111 0.000 1.013 36 R CA -0.894 55.249 56.100 0.072 0.000 0.858 36 R CB 1.240 31.575 30.300 0.058 0.000 1.094 36 R HN 0.463 nan 8.270 nan 0.000 0.457 37 L N 3.262 124.523 121.223 0.064 0.000 2.380 37 L HA 0.129 4.469 4.340 -0.000 0.000 0.273 37 L C -0.209 176.696 176.870 0.059 0.000 1.138 37 L CA -0.085 54.785 54.840 0.051 0.000 0.832 37 L CB 0.610 42.554 42.059 -0.193 0.000 1.124 37 L HN 0.418 nan 8.230 nan 0.000 0.454 38 L N 7.224 128.533 121.223 0.144 0.000 2.356 38 L HA 0.503 4.843 4.340 -0.000 0.000 0.264 38 L C -2.255 174.678 176.870 0.104 0.000 1.029 38 L CA -1.940 52.952 54.840 0.087 0.000 0.897 38 L CB 0.822 42.909 42.059 0.047 0.000 1.256 38 L HN 0.327 nan 8.230 nan 0.000 0.444 39 P HA 0.051 nan 4.420 nan 0.000 0.267 39 P C -0.779 176.483 177.300 -0.063 0.000 1.205 39 P CA 0.204 63.353 63.100 0.083 0.000 0.765 39 P CB 0.418 32.159 31.700 0.069 0.000 0.828 40 N N 0.761 119.363 118.700 -0.163 0.000 2.530 40 N HA 0.387 5.127 4.740 -0.000 0.000 0.277 40 N C 0.008 175.435 175.510 -0.138 0.000 1.168 40 N CA -0.467 52.479 53.050 -0.174 0.000 0.979 40 N CB 0.615 38.956 38.487 -0.244 0.000 1.141 40 N HN 0.427 nan 8.380 nan 0.000 0.459 41 A N 1.890 124.633 122.820 -0.129 0.000 2.304 41 A HA 0.629 4.949 4.320 -0.000 0.000 0.301 41 A C -0.016 177.485 177.584 -0.138 0.000 1.132 41 A CA -0.410 51.556 52.037 -0.119 0.000 0.819 41 A CB 0.495 19.430 19.000 -0.109 0.000 1.094 41 A HN 0.883 nan 8.150 nan 0.000 0.492 42 R N 0.872 121.293 120.500 -0.131 0.000 2.781 42 R HA 0.677 5.017 4.340 -0.000 0.000 0.269 42 R C -3.280 172.933 176.300 -0.144 0.000 1.025 42 R CA -1.787 54.224 56.100 -0.148 0.000 0.914 42 R CB 0.431 30.636 30.300 -0.158 0.000 1.236 42 R HN 0.368 nan 8.270 nan 0.000 0.465 43 P HA 0.171 nan 4.420 nan 0.000 0.269 43 P C -2.172 175.029 177.300 -0.166 0.000 1.209 43 P CA -1.308 61.706 63.100 -0.143 0.000 0.776 43 P CB 0.369 31.966 31.700 -0.172 0.000 0.876 44 P HA -0.182 nan 4.420 nan 0.000 0.218 44 P C 1.037 178.322 177.300 -0.026 0.000 1.148 44 P CA 1.565 64.645 63.100 -0.034 0.000 0.822 44 P CB -0.539 31.169 31.700 0.013 0.000 0.784 45 H N -2.491 116.563 119.070 -0.027 0.000 2.559 45 H HA 0.169 4.725 4.556 -0.000 0.000 0.273 45 H C 1.465 176.782 175.328 -0.018 0.000 1.000 45 H CA 0.407 56.443 56.048 -0.020 0.000 1.195 45 H CB -0.325 29.425 29.762 -0.019 0.000 1.368 45 H HN -0.112 nan 8.280 nan 0.000 0.592 46 R N 0.873 121.101 120.500 -0.454 0.000 2.312 46 R HA 0.131 4.471 4.340 -0.000 0.000 0.205 46 R C 0.047 176.264 176.300 -0.139 0.000 0.904 46 R CA 0.004 55.928 56.100 -0.294 0.000 1.052 46 R CB 0.124 30.218 30.300 -0.343 0.000 1.014 46 R HN 0.492 nan 8.270 nan 0.000 0.503 47 E N 1.614 121.750 120.200 -0.107 0.000 2.408 47 E HA 0.023 4.373 4.350 -0.000 0.000 0.259 47 E C -0.042 176.543 176.600 -0.024 0.000 1.110 47 E CA 0.212 56.578 56.400 -0.058 0.000 0.929 47 E CB 0.534 30.204 29.700 -0.049 0.000 0.971 47 E HN 0.076 nan 8.360 nan 0.000 0.438 48 T N 1.030 115.586 114.554 0.003 0.000 2.902 48 T HA 0.162 4.512 4.350 -0.000 0.000 0.301 48 T C -2.343 172.354 174.700 -0.005 0.000 1.012 48 T CA -1.460 60.658 62.100 0.030 0.000 1.151 48 T CB 0.040 68.973 68.868 0.109 0.000 0.946 48 T HN 0.104 nan 8.240 nan 0.000 0.542 49 P HA 0.149 nan 4.420 nan 0.000 0.261 49 P C 0.210 177.492 177.300 -0.031 0.000 1.183 49 P CA 0.282 63.380 63.100 -0.003 0.000 0.761 49 P CB 0.145 31.854 31.700 0.014 0.000 0.785 50 Q N -0.616 119.162 119.800 -0.036 0.000 2.416 50 Q HA -0.151 4.189 4.340 -0.000 0.000 0.235 50 Q C -0.518 175.419 176.000 -0.105 0.000 0.773 50 Q CA 0.962 56.735 55.803 -0.049 0.000 1.286 50 Q CB -2.265 26.456 28.738 -0.028 0.000 1.556 50 Q HN 0.265 nan 8.270 nan 0.000 0.650 51 V N 1.588 121.422 119.914 -0.133 0.000 2.326 51 V HA 0.495 4.615 4.120 -0.000 0.000 0.281 51 V C 0.297 176.337 176.094 -0.090 0.000 1.015 51 V CA -0.095 62.099 62.300 -0.177 0.000 0.823 51 V CB 1.586 33.199 31.823 -0.350 0.000 1.009 51 V HN 0.320 nan 8.190 nan 0.000 0.436 52 S N 4.296 119.956 115.700 -0.066 0.000 2.601 52 S HA 0.556 5.026 4.470 -0.000 0.000 0.271 52 S C 1.523 176.098 174.600 -0.042 0.000 1.305 52 S CA 0.139 58.312 58.200 -0.045 0.000 1.022 52 S CB 1.808 64.987 63.200 -0.035 0.000 0.940 52 S HN 1.042 nan 8.310 nan 0.000 0.525 53 A N 3.377 126.173 122.820 -0.041 0.000 1.903 53 A HA -0.069 4.251 4.320 -0.000 0.000 0.219 53 A C 2.470 180.028 177.584 -0.043 0.000 1.191 53 A CA 2.467 54.478 52.037 -0.043 0.000 0.638 53 A CB -1.832 17.139 19.000 -0.048 0.000 0.823 53 A HN 1.555 nan 8.150 nan 0.000 0.451 54 A N -1.063 121.733 122.820 -0.040 0.000 1.917 54 A HA -0.273 4.047 4.320 -0.000 0.000 0.219 54 A C 2.137 179.690 177.584 -0.052 0.000 1.182 54 A CA 1.876 53.889 52.037 -0.041 0.000 0.633 54 A CB -0.603 18.379 19.000 -0.029 0.000 0.819 54 A HN 0.706 nan 8.150 nan 0.000 0.448 55 Q N -1.121 118.656 119.800 -0.038 0.000 2.123 55 Q HA -0.092 4.248 4.340 -0.000 0.000 0.199 55 Q C 2.375 178.333 176.000 -0.070 0.000 0.966 55 Q CA 1.029 56.819 55.803 -0.022 0.000 0.845 55 Q CB -0.136 28.607 28.738 0.008 0.000 0.907 55 Q HN 0.619 nan 8.270 nan 0.000 0.439 56 R N 0.379 120.853 120.500 -0.044 0.000 2.091 56 R HA -0.167 4.173 4.340 -0.000 0.000 0.238 56 R C 2.343 178.598 176.300 -0.076 0.000 1.136 56 R CA 1.218 57.302 56.100 -0.026 0.000 0.959 56 R CB -0.401 29.903 30.300 0.006 0.000 0.856 56 R HN 0.185 nan 8.270 nan 0.000 0.437 57 L N 0.595 121.767 121.223 -0.084 0.000 2.093 57 L HA -0.059 4.281 4.340 -0.000 0.000 0.208 57 L C 2.244 179.006 176.870 -0.180 0.000 1.085 57 L CA 1.870 56.646 54.840 -0.105 0.000 0.755 57 L CB -0.488 41.525 42.059 -0.077 0.000 0.904 57 L HN 0.105 nan 8.230 nan 0.000 0.435 58 A N -0.434 122.244 122.820 -0.237 0.000 1.908 58 A HA -0.252 4.068 4.320 -0.000 0.000 0.218 58 A C 2.298 179.515 177.584 -0.611 0.000 1.181 58 A CA 2.312 54.100 52.037 -0.415 0.000 0.627 58 A CB -0.618 18.091 19.000 -0.485 0.000 0.818 58 A HN 0.559 nan 8.150 nan 0.000 0.445 59 M N -0.996 118.263 119.600 -0.570 0.000 2.175 59 M HA -0.102 4.378 4.480 -0.000 0.000 0.264 59 M C 2.003 178.136 176.300 -0.278 0.000 1.063 59 M CA 1.128 56.162 55.300 -0.444 0.000 1.119 59 M CB -0.229 32.251 32.600 -0.200 0.000 1.377 59 M HN 0.249 nan 8.290 nan 0.000 0.415 60 V N -0.002 119.761 119.914 -0.252 0.000 2.548 60 V HA -0.195 3.925 4.120 -0.000 0.000 0.249 60 V C 1.909 177.876 176.094 -0.211 0.000 1.055 60 V CA 1.597 63.736 62.300 -0.269 0.000 1.065 60 V CB -0.517 31.101 31.823 -0.342 0.000 0.681 60 V HN 0.451 nan 8.190 nan 0.000 0.462 61 E N -0.343 119.741 120.200 -0.194 0.000 2.150 61 E HA -0.177 4.173 4.350 -0.000 0.000 0.193 61 E C 2.471 178.994 176.600 -0.128 0.000 0.985 61 E CA 0.720 57.034 56.400 -0.142 0.000 0.814 61 E CB -0.006 29.620 29.700 -0.124 0.000 0.752 61 E HN 0.374 nan 8.360 nan 0.000 0.466 62 R N 0.179 120.579 120.500 -0.167 0.000 2.075 62 R HA -0.043 4.297 4.340 -0.000 0.000 0.232 62 R C 2.205 178.460 176.300 -0.075 0.000 1.126 62 R CA 1.140 57.175 56.100 -0.108 0.000 0.963 62 R CB -0.931 29.294 30.300 -0.124 0.000 0.858 62 R HN 0.154 nan 8.270 nan 0.000 0.435 63 A N 0.998 123.759 122.820 -0.099 0.000 1.948 63 A HA -0.144 4.176 4.320 -0.000 0.000 0.220 63 A C 2.166 179.715 177.584 -0.059 0.000 1.177 63 A CA 2.136 54.127 52.037 -0.077 0.000 0.636 63 A CB -0.431 18.493 19.000 -0.126 0.000 0.815 63 A HN 0.242 nan 8.150 nan 0.000 0.449 64 V N -4.110 115.761 119.914 -0.072 0.000 3.660 64 V HA 0.619 4.738 4.120 -0.000 0.000 0.276 64 V C 1.069 177.142 176.094 -0.034 0.000 1.317 64 V CA -0.054 62.215 62.300 -0.052 0.000 1.097 64 V CB -1.207 30.578 31.823 -0.063 0.000 0.863 64 V HN 0.621 nan 8.190 nan 0.000 0.438 65 A N 1.360 124.159 122.820 -0.034 0.000 2.546 65 A HA 0.463 4.783 4.320 -0.000 0.000 0.243 65 A C 1.619 179.198 177.584 -0.008 0.000 1.063 65 A CA 0.737 52.763 52.037 -0.019 0.000 0.757 65 A CB -0.918 18.074 19.000 -0.014 0.000 0.991 65 A HN 2.016 nan 8.150 nan 0.000 0.503 66 G N 1.319 110.116 108.800 -0.004 0.000 2.379 66 G HA2 -0.095 3.865 3.960 -0.000 0.000 0.297 66 G HA3 -0.095 3.865 3.960 -0.000 0.000 0.297 66 G C 0.123 175.025 174.900 0.002 0.000 1.004 66 G CA 0.562 45.663 45.100 0.001 0.000 0.921 66 G HN 1.327 nan 8.290 nan 0.000 0.511 67 V N -0.099 119.815 119.914 -0.001 0.000 2.994 67 V HA 0.508 4.628 4.120 -0.000 0.000 0.318 67 V C 0.752 176.847 176.094 0.001 0.000 1.085 67 V CA -0.786 61.514 62.300 0.001 0.000 0.998 67 V CB 1.933 33.755 31.823 -0.002 0.000 1.063 67 V HN 0.561 nan 8.190 nan 0.000 0.447 68 E N 2.632 122.834 120.200 0.003 0.000 2.406 68 E HA 0.068 4.418 4.350 -0.000 0.000 0.258 68 E C 0.222 176.825 176.600 0.004 0.000 1.043 68 E CA -0.067 56.336 56.400 0.004 0.000 0.929 68 E CB 0.080 29.782 29.700 0.004 0.000 0.969 68 E HN 0.592 nan 8.360 nan 0.000 0.462 69 R N 0.693 121.197 120.500 0.006 0.000 4.024 69 R HA -0.210 4.130 4.340 -0.000 0.000 0.391 69 R C -0.170 176.136 176.300 0.010 0.000 1.157 69 R CA 1.253 57.359 56.100 0.010 0.000 1.215 69 R CB -1.476 28.830 30.300 0.010 0.000 1.738 69 R HN 0.599 nan 8.270 nan 0.000 0.566 70 L N 0.902 122.128 121.223 0.005 0.000 2.309 70 L HA 0.493 4.832 4.340 -0.000 0.000 0.282 70 L C 0.884 177.752 176.870 -0.003 0.000 1.036 70 L CA -0.418 54.424 54.840 0.003 0.000 0.806 70 L CB 1.776 43.833 42.059 -0.004 0.000 1.220 70 L HN 0.096 nan 8.230 nan 0.000 0.429 71 T N -0.608 113.946 114.554 -0.001 0.000 2.696 71 T HA 0.742 5.092 4.350 -0.000 0.000 0.291 71 T C -0.640 174.047 174.700 -0.023 0.000 1.095 71 T CA -0.763 61.330 62.100 -0.012 0.000 1.026 71 T CB 1.918 70.785 68.868 -0.001 0.000 1.390 71 T HN 0.159 nan 8.240 nan 0.000 0.513 72 V N 1.089 120.984 119.914 -0.031 0.000 2.680 72 V HA 0.629 4.749 4.120 -0.000 0.000 0.309 72 V C -1.020 175.062 176.094 -0.020 0.000 1.052 72 V CA -0.700 61.575 62.300 -0.042 0.000 0.908 72 V CB 1.737 33.518 31.823 -0.070 0.000 1.001 72 V HN 1.044 nan 8.190 nan 0.000 0.431 73 D N 5.463 125.857 120.400 -0.010 0.000 2.446 73 D HA 0.359 4.999 4.640 -0.000 0.000 0.251 73 D C -1.832 174.460 176.300 -0.013 0.000 1.137 73 D CA -1.803 52.194 54.000 -0.006 0.000 0.890 73 D CB 2.350 43.154 40.800 0.007 0.000 1.071 73 D HN 0.290 nan 8.370 nan 0.000 0.528 74 P HA -0.050 nan 4.420 nan 0.000 0.245 74 P C 1.198 178.481 177.300 -0.029 0.000 1.212 74 P CA 0.048 63.131 63.100 -0.028 0.000 0.774 74 P CB 0.052 31.733 31.700 -0.032 0.000 0.999 75 R N 0.928 121.413 120.500 -0.025 0.000 2.170 75 R HA -0.151 4.189 4.340 -0.000 0.000 0.242 75 R C 1.589 177.867 176.300 -0.036 0.000 1.145 75 R CA 1.278 57.361 56.100 -0.028 0.000 0.984 75 R CB -1.051 29.235 30.300 -0.024 0.000 0.869 75 R HN 0.167 nan 8.270 nan 0.000 0.455 76 E N 1.115 121.291 120.200 -0.040 0.000 2.106 76 E HA -0.096 4.254 4.350 -0.000 0.000 0.192 76 E C 2.167 178.732 176.600 -0.058 0.000 0.984 76 E CA 1.182 57.549 56.400 -0.055 0.000 0.806 76 E CB -0.045 29.616 29.700 -0.065 0.000 0.750 76 E HN 0.478 nan 8.360 nan 0.000 0.458 77 L N 0.932 122.124 121.223 -0.051 0.000 2.179 77 L HA -0.137 4.203 4.340 -0.000 0.000 0.208 77 L C 2.346 179.189 176.870 -0.045 0.000 1.096 77 L CA 0.576 55.386 54.840 -0.050 0.000 0.779 77 L CB -0.345 41.687 42.059 -0.045 0.000 0.922 77 L HN 0.026 nan 8.230 nan 0.000 0.443 78 Q N 0.260 120.036 119.800 -0.040 0.000 2.291 78 Q HA -0.016 4.324 4.340 -0.000 0.000 0.205 78 Q C 0.916 176.894 176.000 -0.037 0.000 0.970 78 Q CA 0.641 56.423 55.803 -0.035 0.000 0.876 78 Q CB -0.256 28.464 28.738 -0.030 0.000 0.935 78 Q HN 0.445 nan 8.270 nan 0.000 0.455 79 R N 1.911 122.384 120.500 -0.044 0.000 2.905 79 R HA -0.058 4.281 4.340 -0.000 0.000 0.273 79 R C 1.044 177.315 176.300 -0.049 0.000 1.033 79 R CA 0.681 56.752 56.100 -0.049 0.000 1.182 79 R CB 0.178 30.440 30.300 -0.063 0.000 1.097 79 R HN 0.261 nan 8.270 nan 0.000 0.504 80 D N -0.275 120.095 120.400 -0.050 0.000 2.346 80 D HA 0.012 4.652 4.640 -0.000 0.000 0.206 80 D C -0.018 176.248 176.300 -0.057 0.000 1.001 80 D CA 0.838 54.810 54.000 -0.047 0.000 0.871 80 D CB 0.499 41.275 40.800 -0.040 0.000 0.943 80 D HN 0.039 nan 8.370 nan 0.000 0.518 81 K N 0.190 120.546 120.400 -0.074 0.000 2.439 81 K HA 0.508 4.828 4.320 -0.000 0.000 0.260 81 K C -2.776 173.754 176.600 -0.117 0.000 1.032 81 K CA -2.334 53.897 56.287 -0.093 0.000 0.882 81 K CB 0.662 33.098 32.500 -0.107 0.000 1.420 81 K HN -0.174 nan 8.250 nan 0.000 0.455 82 P HA 0.107 nan 4.420 nan 0.000 0.267 82 P C -0.609 176.565 177.300 -0.211 0.000 1.200 82 P CA 0.125 63.125 63.100 -0.168 0.000 0.772 82 P CB 0.478 32.068 31.700 -0.183 0.000 0.855 83 S N 1.410 116.999 115.700 -0.186 0.000 2.454 83 S HA 0.371 4.841 4.470 -0.000 0.000 0.306 83 S C -0.732 173.786 174.600 -0.137 0.000 1.100 83 S CA -0.388 57.714 58.200 -0.163 0.000 1.087 83 S CB 0.061 63.206 63.200 -0.093 0.000 1.019 83 S HN 0.241 nan 8.310 nan 0.000 0.480 84 Y N 1.961 122.199 120.300 -0.102 0.000 2.610 84 Y HA -0.054 4.496 4.550 -0.000 0.000 0.332 84 Y C 2.260 178.126 175.900 -0.057 0.000 1.201 84 Y CA 0.060 58.107 58.100 -0.089 0.000 1.465 84 Y CB 0.495 38.911 38.460 -0.072 0.000 1.283 84 Y HN 0.707 nan 8.280 nan 0.000 0.563 85 T N 3.298 117.928 114.554 0.127 0.000 2.720 85 T HA -0.247 4.103 4.350 -0.000 0.000 0.268 85 T C 1.822 176.612 174.700 0.151 0.000 1.037 85 T CA 1.428 63.576 62.100 0.080 0.000 1.144 85 T CB -0.179 68.709 68.868 0.033 0.000 0.864 85 T HN 0.630 nan 8.240 nan 0.000 0.444 86 I N 1.911 122.600 120.570 0.198 0.000 2.361 86 I HA -0.132 4.038 4.170 -0.000 0.000 0.251 86 I C 1.620 177.784 176.117 0.078 0.000 1.133 86 I CA 1.243 62.638 61.300 0.159 0.000 1.413 86 I CB -0.460 37.635 38.000 0.158 0.000 1.073 86 I HN 0.087 nan 8.210 nan 0.000 0.424 87 D N -0.269 120.188 120.400 0.094 0.000 2.117 87 D HA -0.157 4.483 4.640 -0.000 0.000 0.197 87 D C 2.103 178.397 176.300 -0.010 0.000 0.987 87 D CA 1.855 55.879 54.000 0.040 0.000 0.829 87 D CB -0.389 40.456 40.800 0.075 0.000 0.961 87 D HN 0.331 nan 8.370 nan 0.000 0.460 88 T N 1.465 116.024 114.554 0.008 0.000 2.708 88 T HA -0.140 4.210 4.350 -0.000 0.000 0.266 88 T C 1.990 176.667 174.700 -0.038 0.000 1.037 88 T CA 0.478 62.569 62.100 -0.014 0.000 1.146 88 T CB -0.337 68.528 68.868 -0.005 0.000 0.865 88 T HN -0.001 nan 8.240 nan 0.000 0.435 89 L N 1.232 122.437 121.223 -0.030 0.000 2.083 89 L HA -0.050 4.290 4.340 -0.000 0.000 0.209 89 L C 2.392 179.088 176.870 -0.290 0.000 1.083 89 L CA 1.724 56.516 54.840 -0.080 0.000 0.752 89 L CB -0.538 41.535 42.059 0.024 0.000 0.899 89 L HN 0.303 nan 8.230 nan 0.000 0.433 90 E N -1.891 118.102 120.200 -0.345 0.000 2.204 90 E HA -0.178 4.172 4.350 -0.000 0.000 0.194 90 E C 2.237 178.702 176.600 -0.225 0.000 0.989 90 E CA 1.102 57.227 56.400 -0.457 0.000 0.824 90 E CB -0.044 29.498 29.700 -0.265 0.000 0.756 90 E HN 0.439 nan 8.360 nan 0.000 0.477 91 S N 0.185 115.805 115.700 -0.134 0.000 2.377 91 S HA -0.086 4.384 4.470 -0.000 0.000 0.223 91 S C 2.125 176.685 174.600 -0.068 0.000 1.030 91 S CA 0.611 58.764 58.200 -0.079 0.000 0.970 91 S CB 0.039 63.209 63.200 -0.050 0.000 0.830 91 S HN 0.040 nan 8.310 nan 0.000 0.473 92 V N 2.389 122.264 119.914 -0.067 0.000 2.358 92 V HA -0.061 4.059 4.120 -0.000 0.000 0.246 92 V C 2.664 178.732 176.094 -0.043 0.000 1.047 92 V CA 2.023 64.299 62.300 -0.040 0.000 1.035 92 V CB -0.763 31.047 31.823 -0.021 0.000 0.658 92 V HN 0.416 nan 8.190 nan 0.000 0.452 93 R N 1.416 121.871 120.500 -0.075 0.000 2.148 93 R HA -0.018 4.322 4.340 -0.000 0.000 0.227 93 R C 1.998 178.278 176.300 -0.034 0.000 1.103 93 R CA 1.703 57.773 56.100 -0.051 0.000 0.983 93 R CB -0.847 29.416 30.300 -0.062 0.000 0.874 93 R HN 0.429 nan 8.270 nan 0.000 0.451 94 A N 0.278 123.069 122.820 -0.049 0.000 2.015 94 A HA -0.074 4.246 4.320 -0.000 0.000 0.219 94 A C 1.870 179.444 177.584 -0.016 0.000 1.163 94 A CA 1.394 53.415 52.037 -0.027 0.000 0.646 94 A CB -0.334 18.646 19.000 -0.033 0.000 0.806 94 A HN 0.518 nan 8.150 nan 0.000 0.448 95 E N -0.610 119.579 120.200 -0.017 0.000 2.285 95 E HA 0.079 4.429 4.350 -0.000 0.000 0.194 95 E C 0.059 176.657 176.600 -0.002 0.000 0.997 95 E CA -0.129 56.266 56.400 -0.009 0.000 0.845 95 E CB -0.043 29.651 29.700 -0.009 0.000 0.782 95 E HN 0.539 nan 8.360 nan 0.000 0.491 96 L N 0.903 122.124 121.223 -0.002 0.000 2.439 96 L HA 0.264 4.604 4.340 -0.000 0.000 0.261 96 L C 0.517 177.391 176.870 0.006 0.000 1.153 96 L CA -0.826 54.017 54.840 0.004 0.000 0.808 96 L CB 0.615 42.676 42.059 0.004 0.000 1.126 96 L HN 0.030 nan 8.230 nan 0.000 0.460 97 A N 1.382 124.208 122.820 0.010 0.000 2.448 97 A HA 0.336 4.656 4.320 -0.000 0.000 0.239 97 A C 1.205 178.793 177.584 0.008 0.000 1.080 97 A CA 0.469 52.512 52.037 0.011 0.000 0.779 97 A CB 0.337 19.346 19.000 0.015 0.000 1.026 97 A HN 0.953 nan 8.150 nan 0.000 0.499 98 A N 0.755 123.579 122.820 0.007 0.000 1.978 98 A HA -0.151 4.169 4.320 -0.000 0.000 0.220 98 A C 1.301 178.886 177.584 0.002 0.000 1.170 98 A CA 2.042 54.082 52.037 0.004 0.000 0.636 98 A CB -0.489 18.514 19.000 0.004 0.000 0.810 98 A HN 0.890 nan 8.150 nan 0.000 0.448 99 D N -0.606 119.800 120.400 0.009 0.000 2.368 99 D HA 0.086 4.726 4.640 -0.000 0.000 0.218 99 D C -0.845 175.468 176.300 0.021 0.000 1.112 99 D CA -0.366 53.642 54.000 0.014 0.000 0.834 99 D CB -0.358 40.455 40.800 0.022 0.000 0.953 99 D HN 0.153 nan 8.370 nan 0.000 0.505 100 D N 1.365 121.774 120.400 0.015 0.000 2.350 100 D HA 0.138 4.778 4.640 -0.000 0.000 0.249 100 D C 0.191 176.490 176.300 -0.002 0.000 1.119 100 D CA 0.095 54.110 54.000 0.025 0.000 0.886 100 D CB 1.035 41.850 40.800 0.024 0.000 1.195 100 D HN 0.178 nan 8.370 nan 0.000 0.437 101 Q N 1.299 121.114 119.800 0.025 0.000 2.314 101 Q HA 0.438 4.778 4.340 -0.000 0.000 0.259 101 Q C -0.727 175.187 176.000 -0.143 0.000 0.951 101 Q CA -0.824 54.931 55.803 -0.080 0.000 0.909 101 Q CB 1.924 30.682 28.738 0.034 0.000 1.236 101 Q HN 0.199 nan 8.270 nan 0.000 0.444 102 L N 3.730 124.762 121.223 -0.318 0.000 2.287 102 L HA 0.476 4.816 4.340 -0.000 0.000 0.287 102 L C -1.608 175.027 176.870 -0.391 0.000 1.022 102 L CA -0.220 54.499 54.840 -0.201 0.000 0.814 102 L CB 0.563 42.559 42.059 -0.105 0.000 1.217 102 L HN 0.448 nan 8.230 nan 0.000 0.420 103 F N 5.361 125.321 119.950 0.016 0.000 2.402 103 F HA 0.470 4.997 4.527 0.000 0.000 0.355 103 F C 0.304 176.079 175.800 -0.041 0.000 1.123 103 F CA -0.555 57.423 58.000 -0.037 0.000 1.021 103 F CB 1.324 40.196 39.000 -0.213 0.000 1.160 103 F HN 0.347 nan 8.300 nan 0.000 0.451 104 M N 5.482 125.152 119.600 0.115 0.000 2.077 104 M HA 0.381 4.861 4.480 -0.000 0.000 0.348 104 M C -1.323 175.050 176.300 0.121 0.000 1.252 104 M CA -1.027 54.350 55.300 0.129 0.000 1.096 104 M CB 0.605 33.290 32.600 0.142 0.000 1.568 104 M HN 0.593 nan 8.290 nan 0.000 0.456 105 L N 8.631 129.941 121.223 0.145 0.000 2.290 105 L HA 0.637 4.977 4.340 -0.000 0.000 0.284 105 L C -0.843 176.169 176.870 0.237 0.000 1.078 105 L CA -0.087 54.831 54.840 0.129 0.000 0.815 105 L CB 0.603 42.706 42.059 0.074 0.000 1.162 105 L HN 0.697 nan 8.230 nan 0.000 0.435 106 I N 1.447 122.131 120.570 0.191 0.000 2.894 106 I HA 0.777 4.947 4.170 -0.000 0.000 0.302 106 I C 0.204 176.455 176.117 0.223 0.000 1.188 106 I CA -0.965 60.482 61.300 0.246 0.000 1.014 106 I CB 1.873 40.044 38.000 0.286 0.000 1.242 106 I HN 0.650 nan 8.210 nan 0.000 0.430 107 G N 1.979 110.933 108.800 0.257 0.000 2.539 107 G HA2 0.094 4.054 3.960 -0.000 0.000 0.258 107 G HA3 0.094 4.054 3.960 -0.000 0.000 0.258 107 G C 0.189 175.287 174.900 0.331 0.000 1.202 107 G CA -0.520 44.742 45.100 0.269 0.000 0.851 107 G HN 1.026 nan 8.290 nan 0.000 0.556 108 W N 0.986 122.403 121.300 0.196 0.000 2.315 108 W HA -0.171 4.489 4.660 -0.000 0.000 0.323 108 W C 1.407 178.106 176.519 0.300 0.000 1.233 108 W CA 1.930 59.434 57.345 0.264 0.000 1.267 108 W CB -0.028 29.567 29.460 0.225 0.000 1.160 108 W HN 0.543 nan 8.180 nan 0.000 0.474 109 D N 0.439 120.971 120.400 0.220 0.000 2.104 109 D HA -0.170 4.470 4.640 -0.000 0.000 0.194 109 D C 2.358 178.678 176.300 0.034 0.000 0.994 109 D CA 2.222 56.264 54.000 0.070 0.000 0.830 109 D CB -0.964 39.937 40.800 0.169 0.000 0.959 109 D HN 0.193 nan 8.370 nan 0.000 0.452 110 A N 0.544 123.450 122.820 0.144 0.000 1.908 110 A HA -0.211 4.109 4.320 -0.000 0.000 0.218 110 A C 2.129 179.808 177.584 0.158 0.000 1.181 110 A CA 1.307 53.480 52.037 0.227 0.000 0.627 110 A CB -1.055 18.140 19.000 0.324 0.000 0.818 110 A HN 0.269 nan 8.150 nan 0.000 0.445 111 F N 0.629 120.528 119.950 -0.086 0.000 2.069 111 F HA -0.257 4.270 4.527 0.000 0.000 0.298 111 F C 2.380 177.953 175.800 -0.378 0.000 1.113 111 F CA 1.712 59.558 58.000 -0.257 0.000 1.214 111 F CB -0.902 37.947 39.000 -0.252 0.000 0.978 111 F HN 0.276 nan 8.300 nan 0.000 0.474 112 C N 0.814 119.781 119.300 -0.554 0.000 2.409 112 C HA -0.043 4.416 4.460 -0.000 0.000 0.288 112 C C 2.648 177.363 174.990 -0.459 0.000 1.395 112 C CA 1.251 59.901 59.018 -0.614 0.000 1.792 112 C CB -2.139 25.316 27.740 -0.474 0.000 1.847 112 C HN 0.718 nan 8.230 nan 0.000 0.534 113 G N -0.832 107.775 108.800 -0.322 0.000 3.284 113 G HA2 0.179 4.139 3.960 -0.000 0.000 0.236 113 G HA3 0.179 4.139 3.960 -0.000 0.000 0.236 113 G C 1.184 175.844 174.900 -0.400 0.000 1.158 113 G CA -0.097 44.868 45.100 -0.224 0.000 0.774 113 G HN 0.409 nan 8.290 nan 0.000 0.545 114 L N 1.433 122.206 121.223 -0.749 0.000 2.043 114 L HA -0.004 4.336 4.340 -0.000 0.000 0.212 114 L C -0.232 176.057 176.870 -0.969 0.000 1.075 114 L CA 1.988 56.182 54.840 -1.076 0.000 0.752 114 L CB -0.431 41.050 42.059 -0.963 0.000 0.891 114 L HN 0.070 nan 8.230 nan 0.000 0.432 115 P HA -0.077 nan 4.420 nan 0.000 0.234 115 P C 1.264 177.888 177.300 -1.126 0.000 1.167 115 P CA 1.439 63.291 63.100 -2.079 0.000 0.763 115 P CB -0.357 30.415 31.700 -1.547 0.000 0.835 116 T N -5.969 108.289 114.554 -0.494 0.000 3.081 116 T HA 0.008 4.358 4.350 -0.000 0.000 0.250 116 T C 0.416 175.214 174.700 0.164 0.000 1.100 116 T CA -0.299 61.723 62.100 -0.130 0.000 1.038 116 T CB -0.473 68.387 68.868 -0.012 0.000 0.962 116 T HN -0.156 nan 8.240 nan 0.000 0.516 117 W N 2.011 123.272 121.300 -0.064 0.000 2.129 117 W HA 0.452 5.112 4.660 -0.000 0.000 0.349 117 W C 0.581 177.167 176.519 0.111 0.000 1.279 117 W CA -1.892 55.502 57.345 0.080 0.000 1.306 117 W CB -0.566 28.969 29.460 0.126 0.000 1.140 117 W HN 0.187 nan 8.180 nan 0.000 0.613 118 H N 1.011 120.208 119.070 0.211 0.000 2.929 118 H HA 0.107 4.663 4.556 -0.000 0.000 0.317 118 H C 0.721 176.057 175.328 0.013 0.000 1.031 118 H CA 0.851 56.843 56.048 -0.093 0.000 1.466 118 H CB 0.256 29.534 29.762 -0.806 0.000 1.482 118 H HN 0.326 nan 8.280 nan 0.000 0.561 119 R N 2.673 123.175 120.500 0.002 0.000 3.502 119 R HA -0.240 4.100 4.340 -0.000 0.000 0.266 119 R C 1.218 177.516 176.300 -0.004 0.000 1.077 119 R CA 0.723 56.810 56.100 -0.021 0.000 0.718 119 R CB -1.310 28.984 30.300 -0.011 0.000 1.120 119 R HN 0.835 nan 8.270 nan 0.000 0.457 120 W N -0.035 121.260 121.300 -0.009 0.000 2.341 120 W HA -0.223 4.437 4.660 -0.000 0.000 0.283 120 W C 0.662 177.135 176.519 -0.077 0.000 1.215 120 W CA 1.624 58.951 57.345 -0.031 0.000 1.211 120 W CB -0.479 28.913 29.460 -0.114 0.000 1.131 120 W HN 0.334 nan 8.180 nan 0.000 0.552 121 E N 0.864 120.344 120.200 -1.201 0.000 2.274 121 E HA -0.024 4.326 4.350 -0.000 0.000 0.194 121 E C 2.518 178.830 176.600 -0.480 0.000 0.996 121 E CA 0.963 56.699 56.400 -1.107 0.000 0.840 121 E CB -0.174 28.860 29.700 -1.111 0.000 0.772 121 E HN 0.320 nan 8.360 nan 0.000 0.491 122 A N 0.841 123.477 122.820 -0.307 0.000 2.119 122 A HA -0.046 4.274 4.320 -0.000 0.000 0.216 122 A C 2.039 179.565 177.584 -0.097 0.000 1.152 122 A CA 0.381 52.316 52.037 -0.170 0.000 0.708 122 A CB -0.345 18.611 19.000 -0.073 0.000 0.805 122 A HN 0.119 nan 8.150 nan 0.000 0.460 123 L N -0.727 120.478 121.223 -0.031 0.000 2.012 123 L HA -0.186 4.154 4.340 -0.000 0.000 0.210 123 L C 2.237 179.100 176.870 -0.012 0.000 1.073 123 L CA 1.194 56.075 54.840 0.069 0.000 0.748 123 L CB -0.553 41.562 42.059 0.094 0.000 0.891 123 L HN 0.345 nan 8.230 nan 0.000 0.431 124 L N -0.269 120.901 121.223 -0.089 0.000 2.549 124 L HA -0.154 4.186 4.340 -0.000 0.000 0.229 124 L C 1.526 178.274 176.870 -0.202 0.000 1.158 124 L CA 0.338 55.110 54.840 -0.113 0.000 0.842 124 L CB -0.519 41.491 42.059 -0.082 0.000 0.952 124 L HN 0.283 nan 8.230 nan 0.000 0.452 125 D N -0.925 119.285 120.400 -0.318 0.000 2.310 125 D HA -0.127 4.513 4.640 -0.000 0.000 0.212 125 D C 1.541 177.508 176.300 -0.556 0.000 0.965 125 D CA 1.150 54.854 54.000 -0.492 0.000 0.879 125 D CB 0.119 40.479 40.800 -0.734 0.000 0.921 125 D HN 0.378 nan 8.370 nan 0.000 0.510 126 H N -1.888 117.117 119.070 -0.108 0.000 3.233 126 H HA 0.331 4.887 4.556 -0.000 0.000 0.263 126 H C 0.395 175.622 175.328 -0.168 0.000 1.168 126 H CA -0.033 55.949 56.048 -0.110 0.000 1.159 126 H CB 0.261 29.986 29.762 -0.061 0.000 1.593 126 H HN 0.170 nan 8.280 nan 0.000 0.580 127 C N -0.866 118.338 119.300 -0.161 0.000 3.224 127 C HA 0.378 4.838 4.460 -0.000 0.000 0.348 127 C C -0.742 174.028 174.990 -0.366 0.000 1.242 127 C CA -1.082 57.773 59.018 -0.271 0.000 1.180 127 C CB 0.799 28.484 27.740 -0.091 0.000 1.458 127 C HN 0.360 nan 8.230 nan 0.000 0.485 128 H N 0.342 119.282 119.070 -0.218 0.000 2.562 128 H HA 0.656 5.212 4.556 -0.000 0.000 0.352 128 H C -0.109 175.187 175.328 -0.054 0.000 1.125 128 H CA 0.051 56.020 56.048 -0.131 0.000 1.379 128 H CB 0.782 30.453 29.762 -0.151 0.000 1.464 128 H HN 0.626 nan 8.280 nan 0.000 0.563 129 I N 3.071 123.699 120.570 0.097 0.000 2.312 129 I HA 0.102 4.272 4.170 -0.000 0.000 0.290 129 I C -0.520 175.574 176.117 -0.037 0.000 1.008 129 I CA -0.637 60.684 61.300 0.035 0.000 1.226 129 I CB 1.181 39.199 38.000 0.030 0.000 1.371 129 I HN 0.297 nan 8.210 nan 0.000 0.468 130 V N 8.015 127.911 119.914 -0.030 0.000 2.368 130 V HA 0.163 4.283 4.120 -0.000 0.000 0.266 130 V C 0.233 176.237 176.094 -0.150 0.000 1.045 130 V CA -0.466 61.775 62.300 -0.098 0.000 0.899 130 V CB 1.170 32.883 31.823 -0.183 0.000 1.006 130 V HN 0.359 nan 8.190 nan 0.000 0.470 131 V N 6.957 126.653 119.914 -0.364 0.000 2.432 131 V HA 0.351 4.471 4.120 -0.000 0.000 0.275 131 V C 0.027 176.113 176.094 -0.013 0.000 1.043 131 V CA -0.409 61.690 62.300 -0.335 0.000 0.925 131 V CB 1.637 32.894 31.823 -0.943 0.000 0.985 131 V HN 0.683 nan 8.190 nan 0.000 0.466 132 L N 5.665 126.963 121.223 0.125 0.000 2.262 132 L HA 0.441 4.781 4.340 -0.000 0.000 0.288 132 L C -0.001 176.999 176.870 0.217 0.000 1.035 132 L CA -0.141 54.788 54.840 0.148 0.000 0.820 132 L CB 0.802 42.921 42.059 0.100 0.000 1.204 132 L HN 0.659 nan 8.230 nan 0.000 0.424 133 Q N 5.446 125.371 119.800 0.207 0.000 2.256 133 Q HA 0.498 4.838 4.340 -0.000 0.000 0.257 133 Q C -0.889 175.038 176.000 -0.120 0.000 0.936 133 Q CA -0.625 55.285 55.803 0.179 0.000 0.903 133 Q CB 2.655 31.552 28.738 0.265 0.000 1.263 133 Q HN 0.653 nan 8.270 nan 0.000 0.440 134 R N 1.019 121.414 120.500 -0.175 0.000 2.817 134 R HA 0.507 4.847 4.340 -0.000 0.000 0.268 134 R C -2.264 173.998 176.300 -0.062 0.000 1.027 134 R CA -1.429 54.369 56.100 -0.505 0.000 0.928 134 R CB 0.497 30.643 30.300 -0.255 0.000 1.228 134 R HN 0.129 nan 8.270 nan 0.000 0.469 135 P HA -0.149 nan 4.420 nan 0.000 0.217 135 P C -0.289 177.081 177.300 0.116 0.000 1.148 135 P CA 1.229 64.459 63.100 0.216 0.000 0.828 135 P CB 0.005 31.794 31.700 0.150 0.000 0.783 136 D N -0.670 119.770 120.400 0.067 0.000 3.168 136 D HA 0.446 5.086 4.640 -0.000 0.000 0.255 136 D C 0.444 176.807 176.300 0.106 0.000 1.314 136 D CA -0.139 53.907 54.000 0.078 0.000 0.900 136 D CB -0.307 40.533 40.800 0.067 0.000 1.072 136 D HN 0.089 nan 8.370 nan 0.000 0.487 137 A N 0.378 123.248 122.820 0.084 0.000 3.423 137 A HA 0.752 5.072 4.320 -0.000 0.000 0.226 137 A C -1.299 176.271 177.584 -0.023 0.000 1.055 137 A CA -0.639 51.440 52.037 0.071 0.000 0.786 137 A CB 1.246 20.210 19.000 -0.061 0.000 1.400 137 A HN 0.199 nan 8.150 nan 0.000 0.673 138 D N -1.093 119.142 120.400 -0.274 0.000 2.349 138 D HA 0.072 4.712 4.640 -0.000 0.000 0.224 138 D C -0.906 175.144 176.300 -0.417 0.000 1.323 138 D CA -0.050 53.857 54.000 -0.155 0.000 0.917 138 D CB 0.253 41.151 40.800 0.163 0.000 1.524 138 D HN 0.223 nan 8.370 nan 0.000 0.505 139 S N 0.941 116.253 115.700 -0.646 0.000 3.048 139 S HA -0.034 4.436 4.470 -0.000 0.000 0.254 139 S C -0.009 174.517 174.600 -0.123 0.000 1.084 139 S CA 0.146 57.812 58.200 -0.891 0.000 1.195 139 S CB -0.387 62.416 63.200 -0.662 0.000 0.870 139 S HN 0.281 nan 8.310 nan 0.000 0.483 140 E N 3.191 123.545 120.200 0.256 0.000 2.183 140 E HA 0.391 4.741 4.350 -0.000 0.000 0.250 140 E C -2.246 174.623 176.600 0.447 0.000 0.901 140 E CA -2.547 54.030 56.400 0.295 0.000 0.741 140 E CB 1.075 30.867 29.700 0.152 0.000 1.182 140 E HN 0.303 nan 8.360 nan 0.000 0.425 141 P HA 0.294 nan 4.420 nan 0.000 0.274 141 P C -2.401 174.948 177.300 0.082 0.000 1.256 141 P CA -1.204 62.023 63.100 0.211 0.000 0.795 141 P CB 0.046 31.872 31.700 0.209 0.000 1.038 142 P HA 0.182 nan 4.420 nan 0.000 0.276 142 P C 0.788 178.063 177.300 -0.040 0.000 1.244 142 P CA -0.190 62.883 63.100 -0.046 0.000 0.801 142 P CB 0.940 32.571 31.700 -0.114 0.000 1.006 143 E N 1.253 121.437 120.200 -0.026 0.000 2.147 143 E HA -0.227 4.123 4.350 -0.000 0.000 0.199 143 E C 1.832 178.413 176.600 -0.030 0.000 1.005 143 E CA 2.242 58.634 56.400 -0.014 0.000 0.810 143 E CB -0.593 29.099 29.700 -0.012 0.000 0.736 143 E HN 0.503 nan 8.360 nan 0.000 0.460 144 S N -0.547 115.103 115.700 -0.084 0.000 2.440 144 S HA -0.143 4.327 4.470 -0.000 0.000 0.238 144 S C 1.701 176.237 174.600 -0.107 0.000 1.010 144 S CA 1.049 59.176 58.200 -0.122 0.000 0.972 144 S CB -0.216 62.840 63.200 -0.240 0.000 0.774 144 S HN 0.333 nan 8.310 nan 0.000 0.501 145 L N 0.732 121.891 121.223 -0.106 0.000 2.640 145 L HA 0.345 4.685 4.340 -0.000 0.000 0.230 145 L C 2.462 179.375 176.870 0.071 0.000 1.123 145 L CA -0.065 54.754 54.840 -0.035 0.000 0.900 145 L CB -0.120 41.838 42.059 -0.169 0.000 1.146 145 L HN 0.325 nan 8.230 nan 0.000 0.484 146 R N 0.730 121.265 120.500 0.058 0.000 2.083 146 R HA -0.188 4.152 4.340 -0.000 0.000 0.237 146 R C 1.342 177.697 176.300 0.092 0.000 1.137 146 R CA 2.236 58.382 56.100 0.075 0.000 0.951 146 R CB -0.101 30.230 30.300 0.052 0.000 0.851 146 R HN 0.295 nan 8.270 nan 0.000 0.434 147 D N 0.135 120.588 120.400 0.088 0.000 2.271 147 D HA -0.079 4.561 4.640 -0.000 0.000 0.206 147 D C 1.914 178.272 176.300 0.096 0.000 0.967 147 D CA 0.438 54.487 54.000 0.081 0.000 0.867 147 D CB 0.041 40.877 40.800 0.061 0.000 0.960 147 D HN 0.183 nan 8.370 nan 0.000 0.509 148 L N 1.261 122.562 121.223 0.131 0.000 2.042 148 L HA -0.161 4.179 4.340 -0.000 0.000 0.210 148 L C 2.252 179.221 176.870 0.164 0.000 1.076 148 L CA 1.367 56.289 54.840 0.137 0.000 0.749 148 L CB -0.573 41.612 42.059 0.210 0.000 0.893 148 L HN -0.035 nan 8.230 nan 0.000 0.432 149 L N -1.057 120.287 121.223 0.202 0.000 2.017 149 L HA -0.215 4.125 4.340 -0.000 0.000 0.208 149 L C 2.661 179.629 176.870 0.164 0.000 1.073 149 L CA 1.380 56.361 54.840 0.236 0.000 0.745 149 L CB -0.939 41.270 42.059 0.252 0.000 0.894 149 L HN 0.345 nan 8.230 nan 0.000 0.432 150 A N -0.135 122.758 122.820 0.121 0.000 1.908 150 A HA -0.213 4.107 4.320 -0.000 0.000 0.218 150 A C 2.485 180.117 177.584 0.079 0.000 1.181 150 A CA 1.955 54.045 52.037 0.088 0.000 0.627 150 A CB -0.781 18.259 19.000 0.067 0.000 0.818 150 A HN 0.426 nan 8.150 nan 0.000 0.445 151 A N -1.371 121.495 122.820 0.076 0.000 1.929 151 A HA -0.033 4.287 4.320 -0.000 0.000 0.216 151 A C 2.186 179.810 177.584 0.066 0.000 1.176 151 A CA 1.351 53.422 52.037 0.056 0.000 0.628 151 A CB -0.142 18.880 19.000 0.037 0.000 0.816 151 A HN 0.417 nan 8.150 nan 0.000 0.444 152 R N -0.958 119.599 120.500 0.096 0.000 2.453 152 R HA 0.259 4.599 4.340 -0.000 0.000 0.233 152 R C 0.194 176.577 176.300 0.138 0.000 0.895 152 R CA 0.114 56.277 56.100 0.105 0.000 1.028 152 R CB -0.201 30.160 30.300 0.102 0.000 1.255 152 R HN 0.333 nan 8.270 nan 0.000 0.571 153 S N 1.363 117.168 115.700 0.174 0.000 2.584 153 S HA 0.280 4.750 4.470 -0.000 0.000 0.270 153 S C 0.187 174.882 174.600 0.158 0.000 1.346 153 S CA -0.334 57.996 58.200 0.217 0.000 1.018 153 S CB 1.274 64.646 63.200 0.286 0.000 0.899 153 S HN 0.164 nan 8.310 nan 0.000 0.542 154 V N -0.553 119.457 119.914 0.161 0.000 2.851 154 V HA 0.780 4.900 4.120 -0.000 0.000 0.307 154 V C 0.683 176.854 176.094 0.128 0.000 1.129 154 V CA -0.528 61.842 62.300 0.116 0.000 0.932 154 V CB 0.848 32.720 31.823 0.082 0.000 1.024 154 V HN 0.874 nan 8.190 nan 0.000 0.426 155 A N 3.067 125.942 122.820 0.092 0.000 1.906 155 A HA -0.145 4.175 4.320 -0.000 0.000 0.222 155 A C 0.849 178.484 177.584 0.085 0.000 1.282 155 A CA 2.616 54.699 52.037 0.077 0.000 0.675 155 A CB -0.854 18.170 19.000 0.040 0.000 0.838 155 A HN 1.425 nan 8.150 nan 0.000 0.469 156 D N -4.977 115.458 120.400 0.058 0.000 2.583 156 D HA 0.372 5.012 4.640 -0.000 0.000 0.248 156 D C -2.773 173.532 176.300 0.009 0.000 1.209 156 D CA -1.534 52.482 54.000 0.027 0.000 0.848 156 D CB 0.685 41.473 40.800 -0.020 0.000 1.431 156 D HN -0.112 nan 8.370 nan 0.000 0.436 157 P HA -0.318 nan 4.420 nan 0.000 0.219 157 P C 1.692 178.935 177.300 -0.094 0.000 1.161 157 P CA 3.008 66.018 63.100 -0.149 0.000 0.909 157 P CB 0.031 31.222 31.700 -0.847 0.000 0.793 158 Q N -0.387 119.333 119.800 -0.132 0.000 2.152 158 Q HA -0.194 4.146 4.340 -0.000 0.000 0.206 158 Q C 1.835 177.825 176.000 -0.017 0.000 0.985 158 Q CA 2.204 57.966 55.803 -0.069 0.000 0.863 158 Q CB -1.008 27.690 28.738 -0.067 0.000 0.904 158 Q HN 0.145 nan 8.270 nan 0.000 0.422 159 A N 0.736 123.551 122.820 -0.009 0.000 2.209 159 A HA 0.144 4.464 4.320 -0.000 0.000 0.212 159 A C 0.690 178.273 177.584 -0.001 0.000 1.158 159 A CA 0.067 52.108 52.037 0.008 0.000 0.742 159 A CB -0.382 18.631 19.000 0.021 0.000 0.790 159 A HN 0.397 nan 8.150 nan 0.000 0.472 160 L N 0.411 121.620 121.223 -0.024 0.000 2.367 160 L HA 0.303 4.643 4.340 -0.000 0.000 0.275 160 L C 0.352 177.165 176.870 -0.095 0.000 1.129 160 L CA -0.058 54.672 54.840 -0.184 0.000 0.839 160 L CB 0.732 42.557 42.059 -0.390 0.000 1.133 160 L HN 0.222 nan 8.230 nan 0.000 0.453 161 K N 2.410 122.798 120.400 -0.020 0.000 2.426 161 K HA 0.679 4.999 4.320 -0.000 0.000 0.251 161 K C 0.056 176.776 176.600 0.200 0.000 0.941 161 K CA 0.106 56.451 56.287 0.097 0.000 0.808 161 K CB 2.049 34.592 32.500 0.071 0.000 1.265 161 K HN 0.696 nan 8.250 nan 0.000 0.432 162 G N 3.279 112.171 108.800 0.154 0.000 2.749 162 G HA2 -0.235 3.724 3.960 -0.000 0.000 0.242 162 G HA3 -0.235 3.724 3.960 -0.000 0.000 0.242 162 G C -1.979 172.991 174.900 0.116 0.000 1.364 162 G CA -0.324 44.844 45.100 0.114 0.000 0.888 162 G HN 0.523 nan 8.290 nan 0.000 0.566 163 P HA 0.051 nan 4.420 nan 0.000 0.214 163 P C 1.358 178.411 177.300 -0.412 0.000 1.169 163 P CA 3.207 66.227 63.100 -0.133 0.000 0.908 163 P CB -0.184 31.450 31.700 -0.109 0.000 0.791 164 G N -5.473 102.968 108.800 -0.598 0.000 2.664 164 G HA2 0.464 4.424 3.960 -0.000 0.000 0.303 164 G HA3 0.464 4.424 3.960 -0.000 0.000 0.303 164 G C 0.100 174.613 174.900 -0.645 0.000 1.243 164 G CA 0.214 44.593 45.100 -1.202 0.000 0.826 164 G HN 0.303 nan 8.290 nan 0.000 0.498 165 G N -1.574 107.006 108.800 -0.367 0.000 2.218 165 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.216 165 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.216 165 G C 0.202 175.142 174.900 0.066 0.000 0.994 165 G CA 0.783 45.826 45.100 -0.095 0.000 0.637 165 G HN 0.758 nan 8.290 nan 0.000 0.505 166 Q N -0.244 119.725 119.800 0.283 0.000 2.399 166 Q HA 0.777 5.117 4.340 -0.000 0.000 0.276 166 Q C -0.298 175.823 176.000 0.202 0.000 1.098 166 Q CA -0.873 55.077 55.803 0.246 0.000 0.827 166 Q CB 2.332 31.204 28.738 0.223 0.000 1.386 166 Q HN 0.399 nan 8.270 nan 0.000 0.443 167 I N 0.251 120.898 120.570 0.128 0.000 2.493 167 I HA 0.605 4.775 4.170 -0.000 0.000 0.298 167 I C -0.119 176.006 176.117 0.014 0.000 0.998 167 I CA -0.600 60.721 61.300 0.035 0.000 1.137 167 I CB 2.074 40.103 38.000 0.048 0.000 1.310 167 I HN 0.492 nan 8.210 nan 0.000 0.445 168 T N 4.356 118.831 114.554 -0.132 0.000 2.816 168 T HA 0.678 5.028 4.350 -0.000 0.000 0.299 168 T C -1.642 172.867 174.700 -0.319 0.000 1.230 168 T CA -0.390 61.698 62.100 -0.020 0.000 1.007 168 T CB 1.199 70.156 68.868 0.149 0.000 1.289 168 T HN 0.250 nan 8.240 nan 0.000 0.508 169 F N 1.626 121.631 119.950 0.093 0.000 2.532 169 F HA 0.720 5.247 4.527 -0.000 0.000 0.321 169 F C 0.363 176.246 175.800 0.138 0.000 1.089 169 F CA -0.656 57.403 58.000 0.098 0.000 0.926 169 F CB 1.996 41.042 39.000 0.077 0.000 1.168 169 F HN 0.476 nan 8.300 nan 0.000 0.459 170 V N -1.062 119.028 119.914 0.294 0.000 3.164 170 V HA 0.551 4.671 4.120 -0.000 0.000 0.313 170 V C -1.521 174.762 176.094 0.315 0.000 1.188 170 V CA -1.090 61.367 62.300 0.262 0.000 1.058 170 V CB 2.527 34.494 31.823 0.240 0.000 1.110 170 V HN 0.925 nan 8.190 nan 0.000 0.453 171 W N 1.328 122.664 121.300 0.060 0.000 2.417 171 W HA 0.662 5.321 4.660 -0.000 0.000 0.315 171 W C -1.126 175.414 176.519 0.035 0.000 1.045 171 W CA -0.383 56.984 57.345 0.037 0.000 1.221 171 W CB 1.806 31.271 29.460 0.008 0.000 1.309 171 W HN 0.812 nan 8.180 nan 0.000 0.453 172 Q N 2.488 121.757 119.800 -0.885 0.000 2.387 172 Q HA 0.380 4.720 4.340 -0.000 0.000 0.273 172 Q C -1.008 174.277 176.000 -1.191 0.000 1.089 172 Q CA -0.415 54.913 55.803 -0.792 0.000 0.824 172 Q CB 2.810 31.332 28.738 -0.359 0.000 1.367 172 Q HN 0.249 nan 8.270 nan 0.000 0.443 173 T N 3.844 118.009 114.554 -0.649 0.000 3.060 173 T HA 0.370 4.720 4.350 -0.000 0.000 0.367 173 T C -2.426 172.167 174.700 -0.178 0.000 1.229 173 T CA -1.106 60.787 62.100 -0.345 0.000 1.104 173 T CB 0.589 69.413 68.868 -0.074 0.000 1.083 173 T HN 0.378 nan 8.240 nan 0.000 0.524 174 P HA 0.306 nan 4.420 nan 0.000 0.274 174 P C -0.227 177.044 177.300 -0.048 0.000 1.231 174 P CA -0.622 62.426 63.100 -0.087 0.000 0.790 174 P CB 0.943 32.602 31.700 -0.069 0.000 0.951 175 L N 1.303 122.509 121.223 -0.029 0.000 2.584 175 L HA 0.086 4.426 4.340 -0.000 0.000 0.272 175 L C 1.181 178.026 176.870 -0.041 0.000 1.195 175 L CA -0.357 54.470 54.840 -0.022 0.000 0.920 175 L CB -0.089 41.968 42.059 -0.005 0.000 1.173 175 L HN 0.457 nan 8.230 nan 0.000 0.489 176 A N 5.670 128.465 122.820 -0.042 0.000 2.981 176 A HA 0.466 4.786 4.320 -0.000 0.000 0.280 176 A C -0.156 177.371 177.584 -0.096 0.000 1.797 176 A CA -0.193 51.812 52.037 -0.053 0.000 1.456 176 A CB -0.653 18.327 19.000 -0.032 0.000 1.057 176 A HN 0.438 nan 8.150 nan 0.000 0.602 177 V N 1.307 121.121 119.914 -0.166 0.000 2.841 177 V HA 0.725 4.845 4.120 -0.000 0.000 0.310 177 V C 0.031 175.831 176.094 -0.489 0.000 1.090 177 V CA -0.280 61.827 62.300 -0.321 0.000 0.930 177 V CB 2.087 33.662 31.823 -0.413 0.000 1.014 177 V HN 0.863 nan 8.190 nan 0.000 0.425 178 S N 2.042 117.497 115.700 -0.408 0.000 2.599 178 S HA 0.812 5.282 4.470 -0.000 0.000 0.287 178 S C 0.750 175.270 174.600 -0.133 0.000 1.105 178 S CA 0.007 58.063 58.200 -0.240 0.000 0.899 178 S CB 2.135 65.299 63.200 -0.060 0.000 1.100 178 S HN 1.324 nan 8.310 nan 0.000 0.482 179 A N 1.843 124.780 122.820 0.195 0.000 1.902 179 A HA 0.041 4.361 4.320 -0.000 0.000 0.217 179 A C 2.090 179.686 177.584 0.021 0.000 1.181 179 A CA 2.201 54.359 52.037 0.202 0.000 0.623 179 A CB -1.870 17.284 19.000 0.256 0.000 0.818 179 A HN 0.904 nan 8.150 nan 0.000 0.443 180 T N 0.119 114.690 114.554 0.028 0.000 2.685 180 T HA -0.252 4.098 4.350 -0.000 0.000 0.268 180 T C 2.104 176.785 174.700 -0.031 0.000 1.034 180 T CA 1.904 64.004 62.100 -0.001 0.000 1.149 180 T CB -0.285 68.590 68.868 0.011 0.000 0.860 180 T HN 0.791 nan 8.240 nan 0.000 0.449 181 Q N 0.228 120.000 119.800 -0.046 0.000 2.187 181 Q HA 0.009 4.349 4.340 -0.000 0.000 0.199 181 Q C 2.322 178.277 176.000 -0.075 0.000 0.957 181 Q CA 1.017 56.787 55.803 -0.056 0.000 0.857 181 Q CB -0.339 28.362 28.738 -0.062 0.000 0.929 181 Q HN 0.494 nan 8.270 nan 0.000 0.453 182 I N 1.006 121.516 120.570 -0.101 0.000 2.252 182 I HA -0.250 3.920 4.170 -0.000 0.000 0.245 182 I C 2.625 178.629 176.117 -0.187 0.000 1.102 182 I CA 1.147 62.370 61.300 -0.128 0.000 1.385 182 I CB -0.139 37.786 38.000 -0.126 0.000 1.064 182 I HN 0.169 nan 8.210 nan 0.000 0.414 183 R N 0.564 120.927 120.500 -0.228 0.000 2.096 183 R HA -0.142 4.198 4.340 -0.000 0.000 0.235 183 R C 2.384 178.635 176.300 -0.081 0.000 1.127 183 R CA 1.436 57.392 56.100 -0.240 0.000 0.968 183 R CB -0.558 29.648 30.300 -0.157 0.000 0.861 183 R HN 0.370 nan 8.270 nan 0.000 0.440 184 A N 1.445 124.233 122.820 -0.055 0.000 1.902 184 A HA -0.105 4.215 4.320 -0.000 0.000 0.217 184 A C 2.213 179.783 177.584 -0.022 0.000 1.181 184 A CA 1.052 53.075 52.037 -0.023 0.000 0.623 184 A CB -0.441 18.547 19.000 -0.019 0.000 0.818 184 A HN 0.147 nan 8.150 nan 0.000 0.443 185 L N -0.737 120.464 121.223 -0.036 0.000 2.005 185 L HA -0.164 4.176 4.340 -0.000 0.000 0.207 185 L C 2.556 179.414 176.870 -0.020 0.000 1.072 185 L CA 1.187 56.011 54.840 -0.027 0.000 0.744 185 L CB -0.668 41.370 42.059 -0.034 0.000 0.895 185 L HN 0.353 nan 8.230 nan 0.000 0.433 186 L N -0.214 120.992 121.223 -0.028 0.000 2.127 186 L HA -0.152 4.188 4.340 -0.000 0.000 0.211 186 L C 2.634 179.511 176.870 0.013 0.000 1.089 186 L CA 1.213 56.053 54.840 -0.001 0.000 0.757 186 L CB -1.108 40.968 42.059 0.029 0.000 0.899 186 L HN 0.348 nan 8.230 nan 0.000 0.434 187 G N -0.385 108.425 108.800 0.017 0.000 2.432 187 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.219 187 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.219 187 G C 1.488 176.394 174.900 0.010 0.000 1.135 187 G CA 0.711 45.825 45.100 0.023 0.000 0.767 187 G HN 0.479 nan 8.290 nan 0.000 0.550 188 A N -0.397 122.425 122.820 0.004 0.000 2.307 188 A HA 0.502 4.822 4.320 -0.000 0.000 0.218 188 A C 1.884 179.469 177.584 0.000 0.000 1.228 188 A CA 1.105 53.144 52.037 0.003 0.000 0.857 188 A CB -0.397 18.604 19.000 0.002 0.000 0.897 188 A HN 1.536 nan 8.150 nan 0.000 0.495 189 G N -0.314 108.483 108.800 -0.005 0.000 2.160 189 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.251 189 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.251 189 G C 0.251 175.149 174.900 -0.003 0.000 1.008 189 G CA 0.403 45.499 45.100 -0.007 0.000 0.724 189 G HN 0.627 nan 8.290 nan 0.000 0.514 190 R N -0.235 120.263 120.500 -0.003 0.000 2.674 190 R HA 0.624 4.964 4.340 -0.000 0.000 0.266 190 R C 0.202 176.499 176.300 -0.005 0.000 1.016 190 R CA -0.317 55.782 56.100 -0.001 0.000 1.062 190 R CB 1.238 31.538 30.300 0.000 0.000 1.142 190 R HN 0.168 nan 8.270 nan 0.000 0.517 191 S N 0.361 116.060 115.700 -0.002 0.000 2.548 191 S HA 0.116 4.586 4.470 -0.000 0.000 0.277 191 S C 0.798 175.390 174.600 -0.013 0.000 1.315 191 S CA -0.683 57.511 58.200 -0.010 0.000 1.050 191 S CB 0.681 63.880 63.200 -0.002 0.000 0.918 191 S HN 0.484 nan 8.310 nan 0.000 0.497 192 V N 3.399 123.294 119.914 -0.031 0.000 3.214 192 V HA 0.459 4.579 4.120 -0.000 0.000 0.330 192 V C 0.648 176.703 176.094 -0.066 0.000 1.403 192 V CA -0.587 61.694 62.300 -0.033 0.000 1.143 192 V CB -0.758 31.044 31.823 -0.035 0.000 1.098 192 V HN 0.792 nan 8.190 nan 0.000 0.463 193 R N 0.745 121.162 120.500 -0.139 0.000 2.638 193 R HA 0.095 4.435 4.340 -0.000 0.000 0.268 193 R C 0.193 176.325 176.300 -0.280 0.000 1.006 193 R CA 0.867 56.731 56.100 -0.392 0.000 1.088 193 R CB -0.210 29.716 30.300 -0.623 0.000 0.950 193 R HN 0.506 nan 8.270 nan 0.000 0.419 194 F N 1.272 121.234 119.950 0.020 0.000 2.953 194 F HA -0.293 4.234 4.527 -0.000 0.000 0.292 194 F C 0.611 176.418 175.800 0.010 0.000 0.747 194 F CA 0.197 58.206 58.000 0.015 0.000 1.222 194 F CB -1.328 37.677 39.000 0.009 0.000 1.457 194 F HN 0.527 nan 8.300 nan 0.000 0.383 195 L N -0.744 120.532 121.223 0.089 0.000 2.672 195 L HA 0.326 4.666 4.340 -0.000 0.000 0.236 195 L C 0.774 177.687 176.870 0.073 0.000 1.092 195 L CA 0.433 55.306 54.840 0.055 0.000 0.887 195 L CB 0.699 42.761 42.059 0.007 0.000 1.168 195 L HN 0.119 nan 8.230 nan 0.000 0.502 196 V N -4.626 115.327 119.914 0.066 0.000 3.130 196 V HA 0.656 4.776 4.120 -0.000 0.000 0.310 196 V C -2.834 173.296 176.094 0.060 0.000 1.158 196 V CA -2.388 59.965 62.300 0.089 0.000 1.029 196 V CB 1.589 33.459 31.823 0.078 0.000 1.057 196 V HN -0.182 nan 8.190 nan 0.000 0.436 197 P HA 0.279 nan 4.420 nan 0.000 0.272 197 P C -0.129 177.182 177.300 0.019 0.000 1.223 197 P CA 0.061 63.187 63.100 0.044 0.000 0.784 197 P CB 0.485 32.205 31.700 0.033 0.000 0.923 198 D N 1.393 121.799 120.400 0.010 0.000 2.182 198 D HA -0.168 4.472 4.640 -0.000 0.000 0.201 198 D C 1.855 178.161 176.300 0.011 0.000 0.986 198 D CA 1.779 55.769 54.000 -0.018 0.000 0.847 198 D CB -0.607 40.190 40.800 -0.004 0.000 0.942 198 D HN 0.382 nan 8.370 nan 0.000 0.467 199 A N 0.397 123.234 122.820 0.028 0.000 1.930 199 A HA -0.097 4.223 4.320 -0.000 0.000 0.217 199 A C 2.464 180.095 177.584 0.078 0.000 1.175 199 A CA 0.982 53.047 52.037 0.047 0.000 0.627 199 A CB -0.468 18.549 19.000 0.029 0.000 0.815 199 A HN 0.166 nan 8.150 nan 0.000 0.443 200 V N 0.041 119.990 119.914 0.059 0.000 2.453 200 V HA -0.163 3.957 4.120 -0.000 0.000 0.247 200 V C 2.416 178.589 176.094 0.133 0.000 1.048 200 V CA 1.294 63.646 62.300 0.087 0.000 1.049 200 V CB -0.696 31.158 31.823 0.051 0.000 0.672 200 V HN 0.581 nan 8.190 nan 0.000 0.457 201 L N 0.552 121.819 121.223 0.073 0.000 2.013 201 L HA -0.238 4.102 4.340 -0.000 0.000 0.212 201 L C 2.378 179.294 176.870 0.076 0.000 1.073 201 L CA 2.266 57.134 54.840 0.047 0.000 0.753 201 L CB -0.777 41.260 42.059 -0.037 0.000 0.890 201 L HN 0.417 nan 8.230 nan 0.000 0.432 202 N N -0.873 117.877 118.700 0.083 0.000 2.106 202 N HA -0.234 4.506 4.740 -0.000 0.000 0.188 202 N C 1.681 177.273 175.510 0.137 0.000 1.029 202 N CA 1.298 54.398 53.050 0.084 0.000 0.848 202 N CB -0.591 37.941 38.487 0.075 0.000 1.007 202 N HN 0.356 nan 8.380 nan 0.000 0.423 203 Y N 1.209 121.565 120.300 0.093 0.000 2.128 203 Y HA -0.136 4.414 4.550 -0.000 0.000 0.284 203 Y C 2.106 178.129 175.900 0.205 0.000 1.154 203 Y CA 1.511 59.716 58.100 0.175 0.000 1.149 203 Y CB -0.282 38.240 38.460 0.103 0.000 0.976 203 Y HN 0.025 nan 8.280 nan 0.000 0.505 204 I N -0.026 120.724 120.570 0.300 0.000 2.226 204 I HA -0.290 3.880 4.170 -0.000 0.000 0.245 204 I C 2.162 178.350 176.117 0.119 0.000 1.100 204 I CA 1.826 63.266 61.300 0.232 0.000 1.374 204 I CB -0.327 37.822 38.000 0.249 0.000 1.057 204 I HN 0.295 nan 8.210 nan 0.000 0.413 205 E N 0.624 120.872 120.200 0.081 0.000 2.112 205 E HA -0.101 4.249 4.350 -0.000 0.000 0.190 205 E C 2.349 178.953 176.600 0.007 0.000 0.979 205 E CA 0.961 57.383 56.400 0.037 0.000 0.814 205 E CB -0.133 29.580 29.700 0.021 0.000 0.762 205 E HN 0.483 nan 8.360 nan 0.000 0.460 206 A N 1.189 123.987 122.820 -0.038 0.000 1.877 206 A HA -0.190 4.130 4.320 -0.000 0.000 0.216 206 A C 1.409 178.818 177.584 -0.291 0.000 1.186 206 A CA 1.572 53.505 52.037 -0.173 0.000 0.620 206 A CB -0.688 18.165 19.000 -0.244 0.000 0.822 206 A HN 0.235 nan 8.150 nan 0.000 0.443 207 H N -2.980 115.963 119.070 -0.211 0.000 2.526 207 H HA 0.222 4.778 4.556 -0.000 0.000 0.274 207 H C 0.351 175.681 175.328 0.003 0.000 0.999 207 H CA 0.637 56.574 56.048 -0.185 0.000 1.157 207 H CB -0.102 29.429 29.762 -0.385 0.000 1.407 207 H HN 0.776 nan 8.280 nan 0.000 0.568 208 H N -0.799 118.257 119.070 -0.023 0.000 2.899 208 H HA -0.164 4.392 4.556 -0.000 0.000 0.282 208 H C -0.490 174.844 175.328 0.010 0.000 1.198 208 H CA 0.006 56.051 56.048 -0.005 0.000 1.140 208 H CB -1.714 28.033 29.762 -0.024 0.000 1.317 208 H HN 0.320 nan 8.280 nan 0.000 0.375 209 L N 0.246 121.477 121.223 0.012 0.000 2.461 209 L HA 0.030 4.370 4.340 -0.000 0.000 0.272 209 L C 0.947 177.805 176.870 -0.020 0.000 1.197 209 L CA 0.733 55.522 54.840 -0.086 0.000 0.836 209 L CB 0.101 42.122 42.059 -0.064 0.000 1.105 209 L HN 0.581 nan 8.230 nan 0.000 0.477 210 Y N 1.292 121.589 120.300 -0.005 0.000 3.568 210 Y HA -0.275 4.275 4.550 -0.000 0.000 0.220 210 Y C 0.614 176.483 175.900 -0.051 0.000 1.319 210 Y CA 0.866 58.958 58.100 -0.013 0.000 1.629 210 Y CB -1.162 37.298 38.460 0.000 0.000 1.515 210 Y HN 0.783 nan 8.280 nan 0.000 0.613 211 R N 0.000 120.505 120.500 0.008 0.000 2.786 211 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 211 R CA 0.000 56.081 56.100 -0.031 0.000 0.921 211 R CB 0.000 30.304 30.300 0.007 0.000 0.687 211 R HN 0.000 nan 8.270 nan 0.000 0.535