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 2voa_1_B DATA FIRST_RESID 1 DATA SEQUENCE MLKIATFNVN SIRSRLHIVI PWLKENKPDI LCMQETKVEN RKFPEADFHR DATA SEQUENCE IGYHVVFSGS KGRNGVAIAS LEEPEDVSFG LDSEPKDEDR LIRAKIAGID DATA SEQUENCE VINTYVPQGF KIDSEKYQYK LQWLERLYHY LQKTVDFRSF AVWCGDMNVA DATA SEQUENCE PEPIDVHSPD KLKNHVXFHE DARRAYKKIL ELGFVDVLRK IHPNERIYTF DATA SEQUENCE YDYRVKGAIE RGLGWRGDAI LATPPLAERC VDCYADIKPR LAEKPSDHLP DATA SEQUENCE LVAVFDV 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.381 176.300 0.135 0.000 1.140 1 M CA 0.000 55.367 55.300 0.111 0.000 0.988 1 M CB 0.000 32.657 32.600 0.095 0.000 1.302 2 L N 1.698 123.032 121.223 0.185 0.000 2.381 2 L HA 0.781 5.120 4.340 -0.001 0.000 0.274 2 L C -1.408 175.628 176.870 0.276 0.000 0.988 2 L CA -0.080 54.889 54.840 0.214 0.000 0.824 2 L CB 1.864 44.051 42.059 0.214 0.000 1.263 2 L HN 0.840 nan 8.230 nan 0.000 0.410 3 K N 5.961 126.500 120.400 0.232 0.000 2.376 3 K HA 0.663 4.982 4.320 -0.001 0.000 0.257 3 K C -1.670 175.082 176.600 0.253 0.000 0.939 3 K CA -0.527 55.897 56.287 0.228 0.000 0.809 3 K CB 1.146 33.747 32.500 0.169 0.000 1.121 3 K HN 0.738 nan 8.250 nan 0.000 0.425 4 I N 2.983 123.720 120.570 0.280 0.000 2.545 4 I HA 0.534 4.703 4.170 -0.001 0.000 0.292 4 I C -0.675 175.571 176.117 0.215 0.000 1.040 4 I CA -0.828 60.629 61.300 0.261 0.000 1.068 4 I CB 2.148 40.316 38.000 0.280 0.000 1.251 4 I HN 0.702 nan 8.210 nan 0.000 0.424 5 A N 3.368 126.316 122.820 0.214 0.000 2.454 5 A HA 0.868 5.187 4.320 -0.001 0.000 0.302 5 A C -0.773 176.885 177.584 0.123 0.000 1.079 5 A CA -0.616 51.520 52.037 0.164 0.000 0.731 5 A CB 2.161 21.324 19.000 0.272 0.000 1.299 5 A HN 0.568 nan 8.150 nan 0.000 0.413 6 T N 0.552 115.148 114.554 0.069 0.000 2.876 6 T HA 0.670 5.019 4.350 -0.001 0.000 0.289 6 T C -2.060 172.709 174.700 0.114 0.000 1.014 6 T CA -0.282 61.870 62.100 0.087 0.000 0.986 6 T CB 0.710 69.620 68.868 0.070 0.000 1.021 6 T HN 1.097 nan 8.240 nan 0.000 0.458 7 F N 5.530 125.422 119.950 -0.097 0.000 2.689 7 F HA 0.429 4.955 4.527 -0.001 0.000 0.332 7 F C -0.976 174.740 175.800 -0.140 0.000 1.209 7 F CA -1.663 56.247 58.000 -0.149 0.000 1.028 7 F CB 1.321 40.164 39.000 -0.262 0.000 1.291 7 F HN 0.556 nan 8.300 nan 0.000 0.500 8 N N 4.594 123.234 118.700 -0.100 0.000 2.411 8 N HA 0.191 4.931 4.740 -0.001 0.000 0.259 8 N C 0.708 175.819 175.510 -0.665 0.000 1.103 8 N CA 0.231 53.015 53.050 -0.444 0.000 0.954 8 N CB 1.536 39.548 38.487 -0.792 0.000 1.085 8 N HN 0.561 nan 8.380 nan 0.000 0.485 9 V N 1.421 120.911 119.914 -0.706 0.000 3.608 9 V HA 0.151 4.271 4.120 -0.001 0.000 0.269 9 V C 0.744 176.608 176.094 -0.384 0.000 1.245 9 V CA 0.179 62.005 62.300 -0.790 0.000 1.138 9 V CB -1.197 30.247 31.823 -0.632 0.000 0.841 9 V HN 0.817 nan 8.190 nan 0.000 0.451 10 N N 1.242 119.776 118.700 -0.277 0.000 2.688 10 N HA -0.256 4.484 4.740 -0.001 0.000 0.258 10 N C -0.156 175.292 175.510 -0.102 0.000 1.016 10 N CA 1.182 54.156 53.050 -0.127 0.000 0.747 10 N CB -1.714 36.794 38.487 0.037 0.000 0.895 10 N HN 1.321 nan 8.380 nan 0.000 0.543 11 S N -0.554 115.057 115.700 -0.148 0.000 2.972 11 S HA -0.165 4.305 4.470 -0.001 0.000 0.824 11 S C 0.793 175.309 174.600 -0.140 0.000 0.724 11 S CA 0.048 58.174 58.200 -0.123 0.000 1.535 11 S CB -1.346 61.806 63.200 -0.079 0.000 1.078 11 S HN 0.628 nan 8.310 nan 0.000 0.653 12 I N 5.591 126.061 120.570 -0.167 0.000 2.286 12 I HA -0.023 4.147 4.170 -0.001 0.000 0.248 12 I C 2.140 178.145 176.117 -0.186 0.000 1.115 12 I CA 1.798 62.983 61.300 -0.191 0.000 1.392 12 I CB -0.246 37.604 38.000 -0.250 0.000 1.065 12 I HN 0.741 nan 8.210 nan 0.000 0.418 13 R N -0.577 119.810 120.500 -0.188 0.000 2.237 13 R HA 0.008 4.348 4.340 -0.001 0.000 0.219 13 R C 1.902 178.157 176.300 -0.075 0.000 1.080 13 R CA 1.173 57.184 56.100 -0.149 0.000 0.995 13 R CB -0.229 29.983 30.300 -0.146 0.000 0.875 13 R HN 0.289 nan 8.270 nan 0.000 0.462 14 S N -0.237 115.432 115.700 -0.052 0.000 2.556 14 S HA 0.104 4.573 4.470 -0.001 0.000 0.216 14 S C 1.148 175.814 174.600 0.110 0.000 0.970 14 S CA 0.211 58.419 58.200 0.014 0.000 0.912 14 S CB 0.401 63.600 63.200 -0.001 0.000 0.790 14 S HN 0.080 nan 8.310 nan 0.000 0.504 15 R N 0.501 121.007 120.500 0.010 0.000 2.549 15 R HA 0.388 4.728 4.340 -0.001 0.000 0.344 15 R C 0.934 177.133 176.300 -0.169 0.000 0.979 15 R CA 0.011 56.051 56.100 -0.101 0.000 1.140 15 R CB -0.378 29.817 30.300 -0.175 0.000 1.377 15 R HN 0.131 nan 8.270 nan 0.000 0.541 16 L N 0.609 121.795 121.223 -0.061 0.000 2.191 16 L HA -0.143 4.197 4.340 -0.001 0.000 0.212 16 L C 1.716 178.545 176.870 -0.069 0.000 1.103 16 L CA 2.047 56.824 54.840 -0.106 0.000 0.769 16 L CB -1.118 40.877 42.059 -0.107 0.000 0.908 16 L HN 0.470 nan 8.230 nan 0.000 0.438 17 H N -2.956 116.094 119.070 -0.034 0.000 2.521 17 H HA -0.034 4.521 4.556 -0.001 0.000 0.286 17 H C 1.821 177.174 175.328 0.041 0.000 1.034 17 H CA 0.926 56.971 56.048 -0.004 0.000 1.278 17 H CB 0.027 29.787 29.762 -0.003 0.000 1.386 17 H HN 0.168 nan 8.280 nan 0.000 0.567 18 I N 0.435 120.713 120.570 -0.486 0.000 2.512 18 I HA -0.070 4.099 4.170 -0.001 0.000 0.247 18 I C 2.288 178.433 176.117 0.046 0.000 1.094 18 I CA 0.447 61.640 61.300 -0.178 0.000 1.427 18 I CB -0.662 37.242 38.000 -0.160 0.000 1.149 18 I HN 0.267 nan 8.210 nan 0.000 0.438 19 V N 1.646 121.573 119.914 0.022 0.000 2.295 19 V HA -0.223 3.896 4.120 -0.001 0.000 0.246 19 V C 2.574 178.705 176.094 0.061 0.000 1.049 19 V CA 1.406 63.777 62.300 0.119 0.000 1.024 19 V CB -0.361 31.493 31.823 0.052 0.000 0.648 19 V HN 0.206 nan 8.190 nan 0.000 0.447 20 I N 0.084 120.601 120.570 -0.088 0.000 2.163 20 I HA -0.089 4.080 4.170 -0.001 0.000 0.240 20 I C 0.159 176.271 176.117 -0.008 0.000 1.081 20 I CA 1.629 62.851 61.300 -0.131 0.000 1.353 20 I CB -2.800 35.080 38.000 -0.199 0.000 1.054 20 I HN 0.333 nan 8.210 nan 0.000 0.407 21 P HA -0.203 nan 4.420 nan 0.000 0.215 21 P C 1.727 179.077 177.300 0.083 0.000 1.153 21 P CA 1.417 64.549 63.100 0.054 0.000 0.853 21 P CB -0.211 31.528 31.700 0.065 0.000 0.788 22 W N 0.240 121.524 121.300 -0.026 0.000 2.335 22 W HA -0.173 4.487 4.660 -0.001 0.000 0.311 22 W C 2.034 178.545 176.519 -0.013 0.000 1.213 22 W CA 1.461 58.794 57.345 -0.020 0.000 1.274 22 W CB -0.846 28.596 29.460 -0.030 0.000 1.148 22 W HN -0.197 nan 8.180 nan 0.000 0.498 23 L N 0.315 121.656 121.223 0.197 0.000 2.046 23 L HA -0.236 4.104 4.340 -0.001 0.000 0.208 23 L C 2.502 179.374 176.870 0.003 0.000 1.077 23 L CA 1.589 56.444 54.840 0.024 0.000 0.747 23 L CB -0.850 41.105 42.059 -0.172 0.000 0.896 23 L HN -0.078 nan 8.230 nan 0.000 0.432 24 K N -0.273 120.139 120.400 0.020 0.000 2.097 24 K HA -0.234 4.086 4.320 -0.001 0.000 0.206 24 K C 2.045 178.631 176.600 -0.024 0.000 1.049 24 K CA 1.524 57.836 56.287 0.041 0.000 0.933 24 K CB -0.041 32.480 32.500 0.034 0.000 0.717 24 K HN 0.325 nan 8.250 nan 0.000 0.442 25 E N 0.517 120.651 120.200 -0.111 0.000 2.086 25 E HA -0.076 4.273 4.350 -0.001 0.000 0.190 25 E C 1.503 177.958 176.600 -0.242 0.000 0.975 25 E CA 0.694 56.997 56.400 -0.162 0.000 0.813 25 E CB 0.281 29.871 29.700 -0.184 0.000 0.768 25 E HN 0.255 nan 8.360 nan 0.000 0.457 26 N N 0.603 119.038 118.700 -0.441 0.000 2.405 26 N HA -0.012 4.728 4.740 -0.001 0.000 0.175 26 N C -0.376 174.998 175.510 -0.226 0.000 1.051 26 N CA 0.261 53.008 53.050 -0.505 0.000 0.899 26 N CB 0.342 38.090 38.487 -1.232 0.000 1.000 26 N HN 0.044 nan 8.380 nan 0.000 0.451 27 K N 1.058 121.407 120.400 -0.084 0.000 3.311 27 K HA -0.140 4.179 4.320 -0.001 0.000 0.270 27 K C -2.492 174.219 176.600 0.184 0.000 0.927 27 K CA 0.116 56.484 56.287 0.136 0.000 0.706 27 K CB -1.112 31.447 32.500 0.097 0.000 1.418 27 K HN 0.368 nan 8.250 nan 0.000 0.459 28 P HA 0.009 nan 4.420 nan 0.000 0.274 28 P C 0.065 177.574 177.300 0.349 0.000 1.237 28 P CA -0.120 63.140 63.100 0.266 0.000 0.793 28 P CB 0.712 32.612 31.700 0.333 0.000 0.977 29 D N 0.623 121.183 120.400 0.267 0.000 2.183 29 D HA 0.026 4.665 4.640 -0.001 0.000 0.203 29 D C 0.629 177.104 176.300 0.293 0.000 0.969 29 D CA 1.426 55.569 54.000 0.239 0.000 0.842 29 D CB 0.327 41.231 40.800 0.175 0.000 0.957 29 D HN 0.369 nan 8.370 nan 0.000 0.484 30 I N 0.938 121.685 120.570 0.295 0.000 2.571 30 I HA 0.197 4.367 4.170 -0.001 0.000 0.289 30 I C -1.351 174.936 176.117 0.284 0.000 1.115 30 I CA -0.852 60.612 61.300 0.274 0.000 1.045 30 I CB 2.916 41.034 38.000 0.198 0.000 1.238 30 I HN -0.219 nan 8.210 nan 0.000 0.424 31 L N 7.288 128.679 121.223 0.280 0.000 2.342 31 L HA 0.590 4.930 4.340 -0.001 0.000 0.276 31 L C -0.792 176.194 176.870 0.192 0.000 0.997 31 L CA -0.097 54.893 54.840 0.250 0.000 0.838 31 L CB 1.022 43.252 42.059 0.285 0.000 1.224 31 L HN 0.651 nan 8.230 nan 0.000 0.416 32 C N 5.747 125.145 119.300 0.163 0.000 2.435 32 C HA 0.668 5.128 4.460 -0.001 0.000 0.375 32 C C 0.329 175.387 174.990 0.114 0.000 1.281 32 C CA -0.588 58.509 59.018 0.132 0.000 1.963 32 C CB 0.109 27.925 27.740 0.127 0.000 2.490 32 C HN 0.811 nan 8.230 nan 0.000 0.557 33 M N 2.588 122.238 119.600 0.084 0.000 2.465 33 M HA 0.457 4.937 4.480 -0.001 0.000 0.316 33 M C -0.743 175.544 176.300 -0.022 0.000 1.121 33 M CA -0.231 55.085 55.300 0.026 0.000 0.934 33 M CB 1.958 34.587 32.600 0.048 0.000 1.692 33 M HN 0.682 nan 8.290 nan 0.000 0.444 34 Q N 0.227 119.951 119.800 -0.126 0.000 2.458 34 Q HA 0.442 4.782 4.340 -0.001 0.000 0.282 34 Q C -0.973 174.796 176.000 -0.386 0.000 1.106 34 Q CA -0.818 54.860 55.803 -0.209 0.000 0.814 34 Q CB 1.490 30.124 28.738 -0.173 0.000 1.425 34 Q HN 0.616 nan 8.270 nan 0.000 0.437 35 E N 0.076 119.944 120.200 -0.554 0.000 2.297 35 E HA -0.254 4.096 4.350 -0.001 0.000 0.228 35 E C 0.100 176.528 176.600 -0.287 0.000 1.213 35 E CA 0.734 56.822 56.400 -0.521 0.000 0.712 35 E CB -1.322 28.005 29.700 -0.621 0.000 1.202 35 E HN 0.881 nan 8.360 nan 0.000 0.376 36 T N -2.070 112.379 114.554 -0.176 0.000 2.915 36 T HA -0.137 4.212 4.350 -0.001 0.000 0.269 36 T C 0.820 175.462 174.700 -0.096 0.000 1.071 36 T CA 0.845 62.892 62.100 -0.088 0.000 1.132 36 T CB -0.154 68.764 68.868 0.083 0.000 0.878 36 T HN 0.392 nan 8.240 nan 0.000 0.479 37 K N 0.334 120.675 120.400 -0.098 0.000 3.278 37 K HA -0.071 4.248 4.320 -0.001 0.000 0.270 37 K C -0.804 175.759 176.600 -0.061 0.000 0.955 37 K CA 0.269 56.507 56.287 -0.082 0.000 0.723 37 K CB -2.101 30.342 32.500 -0.095 0.000 1.382 37 K HN 0.451 nan 8.250 nan 0.000 0.461 38 V N 0.947 120.843 119.914 -0.030 0.000 2.891 38 V HA 0.181 4.301 4.120 -0.001 0.000 0.304 38 V C -0.765 175.342 176.094 0.021 0.000 1.171 38 V CA -0.896 61.389 62.300 -0.024 0.000 0.943 38 V CB 1.900 33.679 31.823 -0.073 0.000 1.037 38 V HN 0.364 nan 8.190 nan 0.000 0.427 39 E N 4.773 124.980 120.200 0.012 0.000 2.404 39 E HA 0.101 4.451 4.350 -0.001 0.000 0.261 39 E C 0.115 176.758 176.600 0.072 0.000 1.074 39 E CA -0.343 56.078 56.400 0.035 0.000 0.917 39 E CB 0.540 30.255 29.700 0.024 0.000 0.965 39 E HN 0.657 nan 8.360 nan 0.000 0.433 40 N N 2.085 120.854 118.700 0.115 0.000 2.104 40 N HA -0.229 4.510 4.740 -0.001 0.000 0.190 40 N C 1.860 177.486 175.510 0.193 0.000 1.024 40 N CA 2.089 55.280 53.050 0.234 0.000 0.853 40 N CB -0.578 38.070 38.487 0.267 0.000 1.008 40 N HN 0.677 nan 8.380 nan 0.000 0.424 41 R N 0.984 121.563 120.500 0.132 0.000 2.241 41 R HA 0.027 4.366 4.340 -0.001 0.000 0.224 41 R C 1.045 177.377 176.300 0.053 0.000 1.101 41 R CA 1.254 57.418 56.100 0.106 0.000 0.995 41 R CB -0.083 30.266 30.300 0.081 0.000 0.870 41 R HN 0.120 nan 8.270 nan 0.000 0.463 42 K N 0.147 120.557 120.400 0.017 0.000 2.358 42 K HA 0.101 4.421 4.320 -0.001 0.000 0.200 42 K C -0.484 176.054 176.600 -0.105 0.000 1.030 42 K CA -0.483 55.784 56.287 -0.034 0.000 1.097 42 K CB 0.271 32.748 32.500 -0.039 0.000 0.862 42 K HN 0.018 nan 8.250 nan 0.000 0.534 43 F N 4.672 124.434 119.950 -0.313 0.000 2.578 43 F HA 0.018 4.544 4.527 -0.001 0.000 0.381 43 F C -1.649 173.918 175.800 -0.388 0.000 1.069 43 F CA -1.949 55.745 58.000 -0.511 0.000 1.231 43 F CB 0.679 38.942 39.000 -1.229 0.000 1.086 43 F HN -0.042 nan 8.300 nan 0.000 0.564 44 P HA 0.001 nan 4.420 nan 0.000 0.231 44 P C 0.207 177.517 177.300 0.017 0.000 1.756 44 P CA 0.343 63.280 63.100 -0.271 0.000 0.990 44 P CB 0.144 31.662 31.700 -0.304 0.000 1.973 45 E N 1.598 121.865 120.200 0.113 0.000 2.070 45 E HA -0.221 4.129 4.350 -0.001 0.000 0.197 45 E C 1.985 178.458 176.600 -0.211 0.000 1.004 45 E CA 1.730 58.157 56.400 0.044 0.000 0.805 45 E CB -0.248 29.475 29.700 0.039 0.000 0.744 45 E HN 0.409 nan 8.360 nan 0.000 0.451 46 A N 1.239 124.021 122.820 -0.063 0.000 1.972 46 A HA -0.228 4.092 4.320 -0.001 0.000 0.219 46 A C 1.561 179.176 177.584 0.052 0.000 1.169 46 A CA 1.913 53.965 52.037 0.026 0.000 0.635 46 A CB -0.437 18.615 19.000 0.087 0.000 0.810 46 A HN 0.167 nan 8.150 nan 0.000 0.446 47 D N -0.977 119.436 120.400 0.022 0.000 2.144 47 D HA -0.122 4.517 4.640 -0.001 0.000 0.199 47 D C 1.399 177.646 176.300 -0.088 0.000 0.984 47 D CA 1.438 55.398 54.000 -0.068 0.000 0.834 47 D CB -0.271 40.413 40.800 -0.194 0.000 0.955 47 D HN 0.545 nan 8.370 nan 0.000 0.465 48 F N 0.078 120.041 119.950 0.022 0.000 2.149 48 F HA -0.061 4.466 4.527 -0.001 0.000 0.294 48 F C 2.425 178.367 175.800 0.237 0.000 1.095 48 F CA 0.844 58.924 58.000 0.133 0.000 1.276 48 F CB -0.468 38.632 39.000 0.167 0.000 1.023 48 F HN 0.063 nan 8.300 nan 0.000 0.480 49 H N 0.735 120.014 119.070 0.348 0.000 2.387 49 H HA -0.142 4.413 4.556 -0.001 0.000 0.299 49 H C 2.147 177.558 175.328 0.138 0.000 1.099 49 H CA 1.668 57.833 56.048 0.195 0.000 1.315 49 H CB -0.737 29.114 29.762 0.148 0.000 1.380 49 H HN 0.314 nan 8.280 nan 0.000 0.513 50 R N 1.502 122.147 120.500 0.242 0.000 2.280 50 R HA 0.020 4.360 4.340 -0.001 0.000 0.207 50 R C 1.440 177.819 176.300 0.131 0.000 1.043 50 R CA 1.193 57.382 56.100 0.149 0.000 1.006 50 R CB -0.507 29.854 30.300 0.101 0.000 0.885 50 R HN 0.457 nan 8.270 nan 0.000 0.467 51 I N -3.440 117.237 120.570 0.179 0.000 3.914 51 I HA 0.548 4.717 4.170 -0.001 0.000 0.333 51 I C 0.564 176.830 176.117 0.248 0.000 1.449 51 I CA 0.009 61.429 61.300 0.200 0.000 1.135 51 I CB 0.942 39.063 38.000 0.201 0.000 1.073 51 I HN 0.183 nan 8.210 nan 0.000 0.401 52 G N 0.775 109.688 108.800 0.188 0.000 2.136 52 G HA2 -0.308 3.651 3.960 -0.001 0.000 0.242 52 G HA3 -0.308 3.651 3.960 -0.001 0.000 0.242 52 G C -0.319 174.575 174.900 -0.010 0.000 0.989 52 G CA -0.068 45.068 45.100 0.060 0.000 0.682 52 G HN 0.499 nan 8.290 nan 0.000 0.522 53 Y N 0.495 120.913 120.300 0.197 0.000 2.330 53 Y HA 0.599 5.149 4.550 -0.001 0.000 0.336 53 Y C 1.158 177.229 175.900 0.285 0.000 1.036 53 Y CA -0.728 57.538 58.100 0.277 0.000 1.125 53 Y CB 0.988 39.694 38.460 0.410 0.000 1.194 53 Y HN 0.316 nan 8.280 nan 0.000 0.469 54 H N 0.925 120.217 119.070 0.370 0.000 2.690 54 H HA 0.449 5.004 4.556 -0.001 0.000 0.365 54 H C -0.739 174.777 175.328 0.315 0.000 1.142 54 H CA -0.012 56.232 56.048 0.326 0.000 1.417 54 H CB 1.086 30.953 29.762 0.175 0.000 1.446 54 H HN 0.384 nan 8.280 nan 0.000 0.599 55 V N 3.459 123.592 119.914 0.365 0.000 2.777 55 V HA 0.461 4.580 4.120 -0.001 0.000 0.306 55 V C -1.198 174.931 176.094 0.057 0.000 1.112 55 V CA -0.649 61.705 62.300 0.090 0.000 0.917 55 V CB 1.708 33.358 31.823 -0.289 0.000 1.018 55 V HN 0.686 nan 8.190 nan 0.000 0.426 56 V N 4.524 124.390 119.914 -0.079 0.000 2.715 56 V HA 0.939 5.059 4.120 -0.001 0.000 0.310 56 V C -0.858 175.041 176.094 -0.325 0.000 1.054 56 V CA -0.773 61.355 62.300 -0.286 0.000 0.928 56 V CB 1.546 33.291 31.823 -0.130 0.000 1.007 56 V HN 1.156 nan 8.190 nan 0.000 0.437 57 F N 0.247 120.000 119.950 -0.328 0.000 2.641 57 F HA 0.872 5.399 4.527 -0.001 0.000 0.308 57 F C -0.505 174.972 175.800 -0.539 0.000 1.105 57 F CA -0.950 56.721 58.000 -0.549 0.000 0.964 57 F CB 1.552 39.833 39.000 -1.197 0.000 1.294 57 F HN 0.664 nan 8.300 nan 0.000 0.442 58 S N 1.059 116.559 115.700 -0.335 0.000 2.720 58 S HA 0.839 5.308 4.470 -0.001 0.000 0.278 58 S C -0.734 173.728 174.600 -0.229 0.000 1.172 58 S CA 0.213 58.057 58.200 -0.594 0.000 1.019 58 S CB 0.937 63.473 63.200 -1.108 0.000 1.049 58 S HN 1.732 nan 8.310 nan 0.000 0.483 59 G N 2.193 110.917 108.800 -0.128 0.000 2.547 59 G HA2 0.598 4.557 3.960 -0.001 0.000 0.291 59 G HA3 0.598 4.557 3.960 -0.001 0.000 0.291 59 G C -1.069 173.824 174.900 -0.011 0.000 1.471 59 G CA -0.194 44.883 45.100 -0.038 0.000 0.798 59 G HN 1.087 nan 8.290 nan 0.000 0.504 60 S N -0.495 115.202 115.700 -0.006 0.000 2.751 60 S HA 0.677 5.146 4.470 -0.001 0.000 0.310 60 S C -0.272 174.325 174.600 -0.005 0.000 1.128 60 S CA -1.047 57.154 58.200 0.001 0.000 0.931 60 S CB 1.697 64.898 63.200 0.001 0.000 1.177 60 S HN 0.627 nan 8.310 nan 0.000 0.530 61 K N 0.565 120.961 120.400 -0.006 0.000 2.491 61 K HA 0.282 4.602 4.320 -0.001 0.000 0.279 61 K C 1.310 177.897 176.600 -0.023 0.000 1.026 61 K CA 1.255 57.534 56.287 -0.015 0.000 1.070 61 K CB -0.188 32.304 32.500 -0.013 0.000 0.887 61 K HN 1.086 nan 8.250 nan 0.000 0.481 62 G N 3.013 111.794 108.800 -0.031 0.000 2.245 62 G HA2 -0.335 3.625 3.960 -0.001 0.000 0.264 62 G HA3 -0.335 3.625 3.960 -0.001 0.000 0.264 62 G C -0.091 174.783 174.900 -0.042 0.000 0.985 62 G CA 0.886 45.964 45.100 -0.037 0.000 0.625 62 G HN 0.696 nan 8.290 nan 0.000 0.536 63 R N -1.087 119.388 120.500 -0.041 0.000 2.739 63 R HA 0.641 4.981 4.340 -0.001 0.000 0.271 63 R C 0.488 176.760 176.300 -0.046 0.000 1.010 63 R CA -0.311 55.763 56.100 -0.043 0.000 0.897 63 R CB 0.646 30.932 30.300 -0.023 0.000 1.236 63 R HN 0.135 nan 8.270 nan 0.000 0.466 64 N N -0.116 118.547 118.700 -0.062 0.000 1.202 64 N HA -0.247 4.492 4.740 -0.001 0.000 0.108 64 N C 0.061 175.502 175.510 -0.115 0.000 0.816 64 N CA 2.140 55.157 53.050 -0.055 0.000 0.848 64 N CB -1.462 37.075 38.487 0.085 0.000 0.972 64 N HN 1.416 nan 8.380 nan 0.000 0.645 65 G N -1.222 107.553 108.800 -0.043 0.000 3.209 65 G HA2 0.402 4.361 3.960 -0.001 0.000 0.686 65 G HA3 0.402 4.361 3.960 -0.001 0.000 0.686 65 G C -0.488 174.389 174.900 -0.038 0.000 1.065 65 G CA 0.088 45.166 45.100 -0.036 0.000 0.812 65 G HN 1.554 nan 8.290 nan 0.000 0.573 66 V N -0.259 119.651 119.914 -0.006 0.000 3.040 66 V HA 1.102 5.222 4.120 -0.001 0.000 0.312 66 V C 0.356 176.454 176.094 0.006 0.000 1.115 66 V CA -0.254 62.055 62.300 0.015 0.000 0.998 66 V CB 1.628 33.488 31.823 0.061 0.000 1.042 66 V HN 2.810 nan 8.190 nan 0.000 0.433 67 A N 2.635 125.469 122.820 0.023 0.000 2.612 67 A HA 0.933 5.253 4.320 -0.001 0.000 0.293 67 A C -1.428 176.166 177.584 0.016 0.000 1.075 67 A CA -0.649 51.371 52.037 -0.028 0.000 0.680 67 A CB 1.680 20.645 19.000 -0.059 0.000 1.279 67 A HN 1.100 nan 8.150 nan 0.000 0.411 68 I N 0.743 121.309 120.570 -0.006 0.000 2.512 68 I HA 0.596 4.765 4.170 -0.001 0.000 0.287 68 I C 0.250 176.395 176.117 0.047 0.000 1.069 68 I CA -0.561 60.772 61.300 0.055 0.000 1.056 68 I CB 2.069 40.121 38.000 0.086 0.000 1.229 68 I HN 0.813 nan 8.210 nan 0.000 0.429 69 A N 4.611 127.496 122.820 0.108 0.000 2.312 69 A HA 0.912 5.232 4.320 -0.001 0.000 0.326 69 A C -0.190 177.629 177.584 0.392 0.000 1.172 69 A CA -0.338 51.829 52.037 0.217 0.000 0.821 69 A CB 1.020 20.156 19.000 0.226 0.000 1.166 69 A HN 0.762 nan 8.150 nan 0.000 0.493 70 S N 1.255 117.266 115.700 0.518 0.000 2.570 70 S HA 0.530 5.000 4.470 -0.001 0.000 0.270 70 S C 0.285 175.089 174.600 0.340 0.000 1.149 70 S CA -0.721 57.738 58.200 0.432 0.000 0.837 70 S CB 0.677 64.013 63.200 0.227 0.000 1.124 70 S HN 0.486 nan 8.310 nan 0.000 0.465 71 L N 0.226 121.524 121.223 0.125 0.000 2.072 71 L HA 0.149 4.489 4.340 -0.001 0.000 0.205 71 L C 0.803 177.745 176.870 0.121 0.000 1.079 71 L CA 1.008 55.825 54.840 -0.040 0.000 0.752 71 L CB -0.213 41.794 42.059 -0.088 0.000 0.906 71 L HN 0.650 nan 8.230 nan 0.000 0.436 72 E N 0.813 121.049 120.200 0.059 0.000 2.266 72 E HA 0.098 4.447 4.350 -0.001 0.000 0.277 72 E C -0.599 175.823 176.600 -0.297 0.000 1.018 72 E CA -0.262 56.109 56.400 -0.047 0.000 0.840 72 E CB 1.262 30.946 29.700 -0.026 0.000 1.082 72 E HN 0.093 nan 8.360 nan 0.000 0.395 73 E N 3.395 123.254 120.200 -0.568 0.000 2.415 73 E HA 0.064 4.413 4.350 -0.001 0.000 0.260 73 E C -2.143 174.261 176.600 -0.327 0.000 1.016 73 E CA -1.454 54.452 56.400 -0.823 0.000 0.924 73 E CB 0.400 29.788 29.700 -0.520 0.000 0.961 73 E HN 0.027 nan 8.360 nan 0.000 0.459 74 P HA 0.044 nan 4.420 nan 0.000 0.268 74 P C -1.142 176.101 177.300 -0.094 0.000 1.205 74 P CA 0.298 63.337 63.100 -0.102 0.000 0.771 74 P CB 0.712 32.381 31.700 -0.051 0.000 0.858 75 E N 0.548 120.705 120.200 -0.072 0.000 2.359 75 E HA 0.245 4.594 4.350 -0.001 0.000 0.266 75 E C -0.785 175.775 176.600 -0.067 0.000 0.920 75 E CA -0.775 55.583 56.400 -0.070 0.000 0.788 75 E CB 0.855 30.517 29.700 -0.064 0.000 1.279 75 E HN 0.318 nan 8.360 nan 0.000 0.438 76 D N 0.342 120.696 120.400 -0.076 0.000 2.686 76 D HA -0.140 4.500 4.640 -0.001 0.000 0.235 76 D C -0.650 175.592 176.300 -0.096 0.000 1.160 76 D CA 0.578 54.529 54.000 -0.082 0.000 0.645 76 D CB -1.421 39.340 40.800 -0.065 0.000 1.039 76 D HN 0.060 nan 8.370 nan 0.000 0.423 77 V N 0.502 120.337 119.914 -0.132 0.000 2.572 77 V HA 0.327 4.447 4.120 -0.001 0.000 0.291 77 V C 1.001 176.921 176.094 -0.291 0.000 1.039 77 V CA 0.261 62.458 62.300 -0.172 0.000 1.055 77 V CB 1.479 33.189 31.823 -0.189 0.000 0.969 77 V HN 0.447 nan 8.190 nan 0.000 0.482 78 S N 4.793 120.354 115.700 -0.232 0.000 2.548 78 S HA 0.799 5.269 4.470 -0.001 0.000 0.286 78 S C -1.103 173.430 174.600 -0.112 0.000 1.098 78 S CA -0.787 57.250 58.200 -0.273 0.000 0.930 78 S CB 1.649 64.800 63.200 -0.082 0.000 1.070 78 S HN 0.339 nan 8.310 nan 0.000 0.480 79 F N 1.033 120.979 119.950 -0.005 0.000 2.495 79 F HA 0.733 5.260 4.527 -0.001 0.000 0.327 79 F C 1.162 176.952 175.800 -0.017 0.000 1.103 79 F CA -0.019 57.979 58.000 -0.003 0.000 0.949 79 F CB 1.906 40.904 39.000 -0.003 0.000 1.142 79 F HN 1.268 nan 8.300 nan 0.000 0.457 80 G N 2.011 110.917 108.800 0.177 0.000 2.795 80 G HA2 -0.208 3.751 3.960 -0.001 0.000 0.664 80 G HA3 -0.208 3.751 3.960 -0.001 0.000 0.664 80 G C -0.990 173.789 174.900 -0.203 0.000 1.381 80 G CA -1.223 43.903 45.100 0.043 0.000 0.853 80 G HN 0.692 nan 8.290 nan 0.000 0.545 81 L N 0.414 121.449 121.223 -0.314 0.000 2.472 81 L HA 0.276 4.615 4.340 -0.001 0.000 0.260 81 L C 1.572 178.260 176.870 -0.304 0.000 1.209 81 L CA 0.232 54.721 54.840 -0.584 0.000 0.817 81 L CB 0.420 42.144 42.059 -0.558 0.000 1.106 81 L HN 0.837 nan 8.230 nan 0.000 0.479 82 D N -1.008 119.257 120.400 -0.225 0.000 2.336 82 D HA 0.020 4.659 4.640 -0.001 0.000 0.228 82 D C -0.043 176.240 176.300 -0.028 0.000 1.120 82 D CA -0.068 53.919 54.000 -0.023 0.000 0.839 82 D CB 0.011 40.890 40.800 0.132 0.000 0.932 82 D HN 0.403 nan 8.370 nan 0.000 0.509 83 S N -1.262 114.397 115.700 -0.069 0.000 2.564 83 S HA 0.386 4.856 4.470 -0.001 0.000 0.274 83 S C -0.513 174.070 174.600 -0.029 0.000 1.124 83 S CA -1.030 57.143 58.200 -0.045 0.000 0.869 83 S CB 2.328 65.495 63.200 -0.055 0.000 1.105 83 S HN -0.026 nan 8.310 nan 0.000 0.472 84 E N 1.730 121.931 120.200 0.002 0.000 2.338 84 E HA 0.313 4.663 4.350 -0.001 0.000 0.272 84 E C -2.335 174.303 176.600 0.064 0.000 1.029 84 E CA -1.459 54.961 56.400 0.034 0.000 0.872 84 E CB -0.015 29.705 29.700 0.033 0.000 1.015 84 E HN 0.452 nan 8.360 nan 0.000 0.417 85 P HA 0.111 nan 4.420 nan 0.000 0.271 85 P C 0.365 177.744 177.300 0.132 0.000 1.226 85 P CA -0.131 63.053 63.100 0.139 0.000 0.765 85 P CB 0.716 32.544 31.700 0.213 0.000 0.835 86 K N 1.052 121.506 120.400 0.090 0.000 2.148 86 K HA -0.105 4.215 4.320 -0.001 0.000 0.204 86 K C -0.111 176.567 176.600 0.131 0.000 1.050 86 K CA 0.637 56.960 56.287 0.061 0.000 0.942 86 K CB -0.312 32.218 32.500 0.050 0.000 0.724 86 K HN 0.503 nan 8.250 nan 0.000 0.446 87 D N 1.079 121.594 120.400 0.192 0.000 2.735 87 D HA -0.167 4.473 4.640 -0.001 0.000 0.235 87 D C 0.206 176.622 176.300 0.194 0.000 1.175 87 D CA 0.762 54.907 54.000 0.242 0.000 0.683 87 D CB -1.027 40.050 40.800 0.461 0.000 1.008 87 D HN 0.409 nan 8.370 nan 0.000 0.416 88 E N 0.128 120.407 120.200 0.132 0.000 2.209 88 E HA -0.206 4.143 4.350 -0.001 0.000 0.196 88 E C 1.455 178.076 176.600 0.035 0.000 0.993 88 E CA 1.370 57.836 56.400 0.111 0.000 0.819 88 E CB 0.052 29.818 29.700 0.110 0.000 0.745 88 E HN 0.538 nan 8.360 nan 0.000 0.477 89 D N -0.297 120.129 120.400 0.044 0.000 2.336 89 D HA -0.083 4.556 4.640 -0.001 0.000 0.229 89 D C 1.146 177.498 176.300 0.087 0.000 1.061 89 D CA 0.336 54.349 54.000 0.023 0.000 0.875 89 D CB 0.020 40.831 40.800 0.019 0.000 0.904 89 D HN 0.080 nan 8.370 nan 0.000 0.525 90 R N -0.904 119.688 120.500 0.154 0.000 2.521 90 R HA 0.406 4.745 4.340 -0.001 0.000 0.289 90 R C -0.238 176.239 176.300 0.295 0.000 0.936 90 R CA -0.233 55.987 56.100 0.200 0.000 1.089 90 R CB 1.343 31.712 30.300 0.114 0.000 1.348 90 R HN 0.094 nan 8.270 nan 0.000 0.536 91 L N 1.085 122.463 121.223 0.257 0.000 2.505 91 L HA 0.577 4.916 4.340 -0.001 0.000 0.266 91 L C -1.759 175.235 176.870 0.207 0.000 0.954 91 L CA -0.754 54.232 54.840 0.244 0.000 0.852 91 L CB 2.341 44.512 42.059 0.186 0.000 1.282 91 L HN -0.030 nan 8.230 nan 0.000 0.403 92 I N 4.519 125.216 120.570 0.212 0.000 2.582 92 I HA 0.567 4.737 4.170 -0.001 0.000 0.292 92 I C -1.320 174.919 176.117 0.204 0.000 1.066 92 I CA -0.484 60.967 61.300 0.252 0.000 1.053 92 I CB 1.744 39.868 38.000 0.206 0.000 1.241 92 I HN 0.751 nan 8.210 nan 0.000 0.421 93 R N 5.771 126.378 120.500 0.179 0.000 2.686 93 R HA 0.906 5.246 4.340 -0.001 0.000 0.283 93 R C -1.958 174.385 176.300 0.072 0.000 0.978 93 R CA -0.512 55.667 56.100 0.132 0.000 0.897 93 R CB 2.168 32.556 30.300 0.147 0.000 1.192 93 R HN 0.737 nan 8.270 nan 0.000 0.457 94 A N 2.979 125.833 122.820 0.056 0.000 2.604 94 A HA 0.416 4.735 4.320 -0.001 0.000 0.295 94 A C -1.790 175.803 177.584 0.014 0.000 1.067 94 A CA -0.815 51.233 52.037 0.018 0.000 0.683 94 A CB 1.756 20.767 19.000 0.018 0.000 1.281 94 A HN 0.563 nan 8.150 nan 0.000 0.407 95 K N 1.214 121.608 120.400 -0.011 0.000 2.267 95 K HA 0.673 4.992 4.320 -0.001 0.000 0.282 95 K C -1.277 175.313 176.600 -0.016 0.000 1.078 95 K CA 0.219 56.497 56.287 -0.014 0.000 0.903 95 K CB -0.045 32.435 32.500 -0.033 0.000 1.111 95 K HN 0.499 nan 8.250 nan 0.000 0.475 96 I N 3.142 123.714 120.570 0.003 0.000 2.447 96 I HA 0.317 4.486 4.170 -0.001 0.000 0.287 96 I C 0.059 176.185 176.117 0.015 0.000 1.023 96 I CA -0.988 60.316 61.300 0.005 0.000 1.083 96 I CB 2.002 40.023 38.000 0.035 0.000 1.245 96 I HN 0.754 nan 8.210 nan 0.000 0.434 97 A N 4.611 127.432 122.820 0.001 0.000 2.783 97 A HA -0.103 4.216 4.320 -0.001 0.000 0.292 97 A C 1.509 179.097 177.584 0.007 0.000 1.495 97 A CA 1.105 53.148 52.037 0.011 0.000 0.787 97 A CB -1.900 17.123 19.000 0.039 0.000 1.017 97 A HN 1.978 nan 8.150 nan 0.000 0.516 98 G N -2.585 106.206 108.800 -0.014 0.000 2.184 98 G HA2 -0.273 3.686 3.960 -0.001 0.000 0.264 98 G HA3 -0.273 3.686 3.960 -0.001 0.000 0.264 98 G C 0.167 175.061 174.900 -0.011 0.000 0.975 98 G CA 0.629 45.709 45.100 -0.034 0.000 0.642 98 G HN 1.491 nan 8.290 nan 0.000 0.536 99 I N 1.122 121.708 120.570 0.028 0.000 2.353 99 I HA 0.302 4.471 4.170 -0.001 0.000 0.293 99 I C -0.127 176.011 176.117 0.035 0.000 0.992 99 I CA -0.803 60.532 61.300 0.058 0.000 1.268 99 I CB 1.437 39.476 38.000 0.065 0.000 1.387 99 I HN 0.015 nan 8.210 nan 0.000 0.478 100 D N 6.812 127.231 120.400 0.032 0.000 2.352 100 D HA 0.190 4.830 4.640 -0.001 0.000 0.245 100 D C -0.774 175.560 176.300 0.058 0.000 1.224 100 D CA -0.015 53.998 54.000 0.020 0.000 0.879 100 D CB 0.783 41.573 40.800 -0.016 0.000 1.057 100 D HN 0.074 nan 8.370 nan 0.000 0.491 101 V N 5.491 125.448 119.914 0.071 0.000 2.370 101 V HA 0.392 4.512 4.120 -0.001 0.000 0.283 101 V C 0.318 176.496 176.094 0.140 0.000 1.023 101 V CA -0.744 61.622 62.300 0.110 0.000 0.857 101 V CB 1.209 33.095 31.823 0.105 0.000 0.985 101 V HN 0.363 nan 8.190 nan 0.000 0.443 102 I N 4.671 125.359 120.570 0.197 0.000 2.389 102 I HA 0.441 4.611 4.170 -0.001 0.000 0.288 102 I C -0.205 176.111 176.117 0.331 0.000 0.999 102 I CA -0.222 61.224 61.300 0.242 0.000 1.129 102 I CB 1.667 39.797 38.000 0.216 0.000 1.288 102 I HN 0.515 nan 8.210 nan 0.000 0.444 103 N N 4.664 123.534 118.700 0.283 0.000 2.443 103 N HA 0.490 5.229 4.740 -0.001 0.000 0.269 103 N C -0.953 174.743 175.510 0.309 0.000 0.985 103 N CA -0.438 52.775 53.050 0.272 0.000 0.921 103 N CB 1.279 39.879 38.487 0.188 0.000 1.195 103 N HN 0.677 nan 8.380 nan 0.000 0.492 104 T N 0.724 115.509 114.554 0.386 0.000 2.856 104 T HA 0.351 4.701 4.350 -0.001 0.000 0.283 104 T C -0.919 173.956 174.700 0.292 0.000 1.008 104 T CA -0.645 61.705 62.100 0.416 0.000 0.997 104 T CB 1.167 70.429 68.868 0.656 0.000 0.992 104 T HN 0.373 nan 8.240 nan 0.000 0.454 105 Y N 3.646 123.977 120.300 0.051 0.000 2.721 105 Y HA 0.533 5.083 4.550 -0.001 0.000 0.328 105 Y C -0.643 175.086 175.900 -0.285 0.000 1.003 105 Y CA -1.679 56.364 58.100 -0.095 0.000 1.275 105 Y CB 0.075 38.468 38.460 -0.111 0.000 1.097 105 Y HN 0.674 nan 8.280 nan 0.000 0.514 106 V N 8.413 127.952 119.914 -0.626 0.000 2.655 106 V HA 0.128 4.248 4.120 -0.001 0.000 0.300 106 V C -1.894 173.628 176.094 -0.953 0.000 1.044 106 V CA -1.469 60.366 62.300 -0.775 0.000 1.095 106 V CB 0.390 32.067 31.823 -0.242 0.000 0.952 106 V HN 0.679 nan 8.190 nan 0.000 0.485 107 P HA -0.044 nan 4.420 nan 0.000 0.262 107 P C 0.535 177.627 177.300 -0.346 0.000 1.182 107 P CA 0.383 63.155 63.100 -0.547 0.000 0.761 107 P CB 0.409 31.916 31.700 -0.322 0.000 0.795 108 Q N 3.282 122.920 119.800 -0.271 0.000 2.079 108 Q HA -0.133 4.207 4.340 -0.001 0.000 0.200 108 Q C 1.437 177.430 176.000 -0.012 0.000 0.974 108 Q CA 2.236 57.953 55.803 -0.143 0.000 0.840 108 Q CB -0.462 28.222 28.738 -0.089 0.000 0.898 108 Q HN 0.757 nan 8.270 nan 0.000 0.430 109 G N -1.160 107.674 108.800 0.057 0.000 2.259 109 G HA2 -0.333 3.627 3.960 -0.001 0.000 0.217 109 G HA3 -0.333 3.627 3.960 -0.001 0.000 0.217 109 G C 0.507 175.545 174.900 0.230 0.000 1.001 109 G CA 0.436 45.649 45.100 0.188 0.000 0.627 109 G HN 0.434 nan 8.290 nan 0.000 0.501 110 F N 0.098 120.020 119.950 -0.047 0.000 2.542 110 F HA -0.259 4.267 4.527 -0.001 0.000 0.731 110 F C 0.255 175.965 175.800 -0.149 0.000 0.485 110 F CA 2.630 60.580 58.000 -0.084 0.000 0.731 110 F CB -1.071 37.901 39.000 -0.046 0.000 1.600 110 F HN 0.524 nan 8.300 nan 0.000 0.273 111 K N 0.214 120.282 120.400 -0.552 0.000 2.502 111 K HA 0.465 4.785 4.320 -0.001 0.000 0.257 111 K C 0.525 176.847 176.600 -0.464 0.000 0.938 111 K CA -0.445 55.438 56.287 -0.674 0.000 0.819 111 K CB 2.132 34.074 32.500 -0.930 0.000 1.333 111 K HN 0.117 nan 8.250 nan 0.000 0.434 112 I N 1.937 122.131 120.570 -0.627 0.000 2.248 112 I HA -0.276 3.893 4.170 -0.001 0.000 0.248 112 I C 1.621 177.524 176.117 -0.356 0.000 1.107 112 I CA 1.870 62.684 61.300 -0.809 0.000 1.373 112 I CB -0.811 36.726 38.000 -0.772 0.000 1.055 112 I HN 0.750 nan 8.210 nan 0.000 0.418 113 D N -0.311 119.954 120.400 -0.224 0.000 2.340 113 D HA -0.017 4.623 4.640 -0.001 0.000 0.220 113 D C 0.810 177.114 176.300 0.007 0.000 1.039 113 D CA 0.101 54.051 54.000 -0.084 0.000 0.866 113 D CB -0.185 40.564 40.800 -0.084 0.000 0.913 113 D HN 0.349 nan 8.370 nan 0.000 0.523 114 S N -0.905 114.824 115.700 0.048 0.000 2.608 114 S HA 0.231 4.701 4.470 -0.001 0.000 0.291 114 S C 0.999 175.700 174.600 0.170 0.000 1.146 114 S CA -0.751 57.538 58.200 0.149 0.000 1.043 114 S CB 2.541 65.925 63.200 0.306 0.000 1.037 114 S HN 0.034 nan 8.310 nan 0.000 0.520 115 E N 1.232 121.515 120.200 0.139 0.000 2.171 115 E HA -0.198 4.151 4.350 -0.001 0.000 0.197 115 E C 1.518 178.213 176.600 0.158 0.000 0.997 115 E CA 1.242 57.716 56.400 0.123 0.000 0.810 115 E CB -0.090 29.657 29.700 0.077 0.000 0.738 115 E HN 0.688 nan 8.360 nan 0.000 0.467 116 K N -0.562 119.943 120.400 0.176 0.000 2.148 116 K HA -0.183 4.136 4.320 -0.001 0.000 0.204 116 K C 2.007 178.753 176.600 0.244 0.000 1.050 116 K CA 1.151 57.553 56.287 0.192 0.000 0.942 116 K CB -0.210 32.398 32.500 0.181 0.000 0.724 116 K HN 0.232 nan 8.250 nan 0.000 0.446 117 Y N 2.111 122.469 120.300 0.097 0.000 2.263 117 Y HA -0.162 4.387 4.550 -0.001 0.000 0.292 117 Y C 2.261 178.201 175.900 0.067 0.000 1.130 117 Y CA 1.262 59.391 58.100 0.048 0.000 1.179 117 Y CB 0.025 38.471 38.460 -0.023 0.000 0.998 117 Y HN 0.006 nan 8.280 nan 0.000 0.532 118 Q N -0.776 119.072 119.800 0.081 0.000 2.096 118 Q HA -0.266 4.073 4.340 -0.001 0.000 0.204 118 Q C 2.125 178.146 176.000 0.034 0.000 0.982 118 Q CA 1.961 57.774 55.803 0.017 0.000 0.850 118 Q CB -1.168 27.622 28.738 0.087 0.000 0.901 118 Q HN 0.690 nan 8.270 nan 0.000 0.422 119 Y N 1.598 121.900 120.300 0.004 0.000 2.242 119 Y HA -0.205 4.345 4.550 -0.001 0.000 0.291 119 Y C 2.417 178.343 175.900 0.042 0.000 1.137 119 Y CA 1.845 59.966 58.100 0.035 0.000 1.181 119 Y CB -0.031 38.451 38.460 0.037 0.000 0.989 119 Y HN 0.056 nan 8.280 nan 0.000 0.527 120 K N 0.124 120.518 120.400 -0.010 0.000 2.063 120 K HA -0.180 4.139 4.320 -0.001 0.000 0.208 120 K C 1.984 178.514 176.600 -0.116 0.000 1.048 120 K CA 1.839 58.069 56.287 -0.094 0.000 0.928 120 K CB -0.388 32.056 32.500 -0.092 0.000 0.713 120 K HN 0.412 nan 8.250 nan 0.000 0.442 121 L N 1.184 122.272 121.223 -0.225 0.000 2.046 121 L HA -0.231 4.109 4.340 -0.001 0.000 0.208 121 L C 2.771 179.590 176.870 -0.085 0.000 1.077 121 L CA 1.635 56.367 54.840 -0.180 0.000 0.747 121 L CB -0.701 41.212 42.059 -0.244 0.000 0.896 121 L HN 0.439 nan 8.230 nan 0.000 0.432 122 Q N -1.291 118.447 119.800 -0.102 0.000 2.230 122 Q HA -0.226 4.113 4.340 -0.001 0.000 0.202 122 Q C 2.057 177.991 176.000 -0.112 0.000 0.963 122 Q CA 1.228 56.976 55.803 -0.092 0.000 0.866 122 Q CB -0.576 28.108 28.738 -0.089 0.000 0.931 122 Q HN 0.504 nan 8.270 nan 0.000 0.452 123 W N 1.898 122.982 121.300 -0.359 0.000 2.355 123 W HA -0.043 4.616 4.660 -0.001 0.000 0.309 123 W C 1.905 178.343 176.519 -0.134 0.000 1.206 123 W CA 1.279 58.436 57.345 -0.313 0.000 1.284 123 W CB -0.091 29.137 29.460 -0.387 0.000 1.145 123 W HN 0.036 nan 8.180 nan 0.000 0.502 124 L N 0.023 121.364 121.223 0.197 0.000 2.046 124 L HA -0.223 4.116 4.340 -0.001 0.000 0.208 124 L C 2.389 179.293 176.870 0.055 0.000 1.077 124 L CA 1.850 56.792 54.840 0.170 0.000 0.747 124 L CB -0.898 41.275 42.059 0.189 0.000 0.896 124 L HN -0.028 nan 8.230 nan 0.000 0.432 125 E N 0.503 120.709 120.200 0.010 0.000 2.077 125 E HA -0.215 4.135 4.350 -0.001 0.000 0.193 125 E C 2.286 178.924 176.600 0.063 0.000 0.989 125 E CA 1.402 57.805 56.400 0.005 0.000 0.800 125 E CB 0.015 29.726 29.700 0.018 0.000 0.746 125 E HN 0.209 nan 8.360 nan 0.000 0.452 126 R N -0.383 120.102 120.500 -0.024 0.000 2.081 126 R HA -0.113 4.227 4.340 -0.001 0.000 0.235 126 R C 2.422 178.645 176.300 -0.128 0.000 1.131 126 R CA 1.260 57.316 56.100 -0.073 0.000 0.960 126 R CB -0.521 29.609 30.300 -0.283 0.000 0.856 126 R HN 0.250 nan 8.270 nan 0.000 0.436 127 L N 0.236 121.301 121.223 -0.263 0.000 2.083 127 L HA -0.199 4.140 4.340 -0.001 0.000 0.209 127 L C 2.117 178.918 176.870 -0.114 0.000 1.083 127 L CA 1.589 56.275 54.840 -0.257 0.000 0.752 127 L CB -0.697 41.176 42.059 -0.309 0.000 0.899 127 L HN 0.119 nan 8.230 nan 0.000 0.433 128 Y N -0.419 119.769 120.300 -0.188 0.000 2.081 128 Y HA -0.355 4.194 4.550 -0.001 0.000 0.280 128 Y C 2.712 178.496 175.900 -0.192 0.000 1.163 128 Y CA 2.386 60.358 58.100 -0.212 0.000 1.135 128 Y CB -0.376 37.902 38.460 -0.303 0.000 0.970 128 Y HN 0.357 nan 8.280 nan 0.000 0.498 129 H N -1.736 117.362 119.070 0.046 0.000 2.357 129 H HA -0.189 4.366 4.556 -0.001 0.000 0.301 129 H C 2.057 177.336 175.328 -0.081 0.000 1.082 129 H CA 1.819 57.847 56.048 -0.032 0.000 1.342 129 H CB -1.046 28.752 29.762 0.061 0.000 1.389 129 H HN 0.549 nan 8.280 nan 0.000 0.511 130 Y N 1.624 121.879 120.300 -0.075 0.000 2.145 130 Y HA -0.181 4.368 4.550 -0.001 0.000 0.286 130 Y C 2.447 178.259 175.900 -0.147 0.000 1.145 130 Y CA 1.230 59.252 58.100 -0.129 0.000 1.148 130 Y CB -0.571 37.771 38.460 -0.196 0.000 0.981 130 Y HN 0.002 nan 8.280 nan 0.000 0.507 131 L N -0.016 121.077 121.223 -0.217 0.000 2.109 131 L HA -0.194 4.146 4.340 -0.001 0.000 0.207 131 L C 2.665 179.439 176.870 -0.159 0.000 1.086 131 L CA 1.562 56.261 54.840 -0.234 0.000 0.760 131 L CB -0.680 41.324 42.059 -0.092 0.000 0.910 131 L HN 0.290 nan 8.230 nan 0.000 0.437 132 Q N 0.644 120.307 119.800 -0.228 0.000 2.096 132 Q HA -0.272 4.067 4.340 -0.001 0.000 0.204 132 Q C 2.282 178.209 176.000 -0.120 0.000 0.982 132 Q CA 1.724 57.404 55.803 -0.205 0.000 0.850 132 Q CB 0.079 28.561 28.738 -0.425 0.000 0.901 132 Q HN 0.330 nan 8.270 nan 0.000 0.422 133 K N -0.581 119.729 120.400 -0.150 0.000 2.062 133 K HA -0.091 4.228 4.320 -0.001 0.000 0.205 133 K C 1.695 178.188 176.600 -0.179 0.000 1.051 133 K CA 1.695 57.902 56.287 -0.133 0.000 0.941 133 K CB 0.100 32.530 32.500 -0.117 0.000 0.719 133 K HN 0.351 nan 8.250 nan 0.000 0.440 134 T N -2.450 111.929 114.554 -0.290 0.000 3.010 134 T HA 0.212 4.561 4.350 -0.001 0.000 0.257 134 T C 0.364 174.891 174.700 -0.289 0.000 1.020 134 T CA -0.473 61.431 62.100 -0.327 0.000 0.938 134 T CB 0.529 69.073 68.868 -0.540 0.000 1.049 134 T HN -0.154 nan 8.240 nan 0.000 0.522 135 V N 2.958 122.698 119.914 -0.291 0.000 2.394 135 V HA 0.422 4.542 4.120 -0.001 0.000 0.282 135 V C -0.479 175.371 176.094 -0.407 0.000 1.031 135 V CA -1.056 60.999 62.300 -0.409 0.000 0.881 135 V CB 1.344 32.789 31.823 -0.630 0.000 0.982 135 V HN 0.351 nan 8.190 nan 0.000 0.451 136 D N 3.661 123.864 120.400 -0.329 0.000 2.339 136 D HA 0.226 4.865 4.640 -0.001 0.000 0.241 136 D C 0.534 176.661 176.300 -0.288 0.000 1.183 136 D CA -0.254 53.625 54.000 -0.201 0.000 0.859 136 D CB 0.833 41.563 40.800 -0.117 0.000 1.067 136 D HN 0.384 nan 8.370 nan 0.000 0.484 137 F N 2.246 122.118 119.950 -0.130 0.000 2.699 137 F HA 0.088 4.615 4.527 -0.001 0.000 0.298 137 F C 2.289 178.047 175.800 -0.070 0.000 1.154 137 F CA 0.300 58.212 58.000 -0.148 0.000 1.457 137 F CB 0.078 38.953 39.000 -0.208 0.000 1.106 137 F HN 0.292 nan 8.300 nan 0.000 0.585 138 R N -0.206 120.332 120.500 0.063 0.000 2.240 138 R HA 0.030 4.369 4.340 -0.001 0.000 0.203 138 R C 1.177 177.514 176.300 0.061 0.000 1.011 138 R CA 0.579 56.713 56.100 0.057 0.000 1.007 138 R CB -0.058 30.259 30.300 0.028 0.000 0.911 138 R HN 0.259 nan 8.270 nan 0.000 0.468 139 S N -0.567 115.144 115.700 0.018 0.000 2.693 139 S HA 0.256 4.725 4.470 -0.001 0.000 0.276 139 S C -0.004 174.722 174.600 0.210 0.000 1.192 139 S CA -0.772 57.451 58.200 0.039 0.000 0.994 139 S CB 0.664 63.835 63.200 -0.048 0.000 1.012 139 S HN 0.082 nan 8.310 nan 0.000 0.550 140 F N 1.423 121.320 119.950 -0.087 0.000 2.466 140 F HA 0.503 5.030 4.527 -0.001 0.000 0.363 140 F C 0.877 176.618 175.800 -0.099 0.000 1.109 140 F CA -0.380 57.563 58.000 -0.096 0.000 1.161 140 F CB 0.366 39.306 39.000 -0.100 0.000 1.117 140 F HN 0.812 nan 8.300 nan 0.000 0.539 141 A N 3.486 126.341 122.820 0.058 0.000 2.449 141 A HA 0.779 5.098 4.320 -0.001 0.000 0.302 141 A C -1.062 176.587 177.584 0.108 0.000 1.048 141 A CA -0.708 51.359 52.037 0.050 0.000 0.708 141 A CB 1.804 20.795 19.000 -0.016 0.000 1.274 141 A HN 0.564 nan 8.150 nan 0.000 0.410 142 V N -1.490 118.507 119.914 0.139 0.000 2.588 142 V HA 0.812 4.931 4.120 -0.001 0.000 0.304 142 V C -1.087 175.171 176.094 0.273 0.000 1.042 142 V CA -0.659 61.755 62.300 0.189 0.000 0.877 142 V CB 1.370 33.244 31.823 0.086 0.000 0.996 142 V HN 1.158 nan 8.190 nan 0.000 0.425 143 W N 6.090 127.413 121.300 0.039 0.000 2.294 143 W HA 0.791 5.451 4.660 -0.001 0.000 0.314 143 W C -0.778 175.735 176.519 -0.010 0.000 1.044 143 W CA -1.336 55.962 57.345 -0.078 0.000 1.284 143 W CB 0.928 30.115 29.460 -0.455 0.000 1.231 143 W HN 0.839 nan 8.180 nan 0.000 0.419 144 C N 4.402 123.745 119.300 0.073 0.000 2.486 144 C HA 1.052 5.512 4.460 -0.001 0.000 0.348 144 C C 0.739 175.710 174.990 -0.032 0.000 1.203 144 C CA 0.452 59.447 59.018 -0.040 0.000 1.911 144 C CB 1.230 29.019 27.740 0.081 0.000 2.340 144 C HN 0.978 nan 8.230 nan 0.000 0.511 145 G N 0.849 109.619 108.800 -0.050 0.000 2.341 145 G HA2 0.344 4.304 3.960 -0.001 0.000 0.293 145 G HA3 0.344 4.304 3.960 -0.001 0.000 0.293 145 G C -2.225 172.681 174.900 0.010 0.000 1.298 145 G CA -0.469 44.654 45.100 0.038 0.000 0.868 145 G HN 0.596 nan 8.290 nan 0.000 0.540 146 D N 0.760 121.197 120.400 0.062 0.000 2.380 146 D HA 0.428 5.068 4.640 -0.001 0.000 0.230 146 D C 1.549 177.846 176.300 -0.006 0.000 1.154 146 D CA -0.594 53.432 54.000 0.043 0.000 0.859 146 D CB 0.824 41.670 40.800 0.077 0.000 1.045 146 D HN 0.206 nan 8.370 nan 0.000 0.495 147 M N 1.896 121.444 119.600 -0.086 0.000 2.558 147 M HA 0.017 4.496 4.480 -0.001 0.000 0.255 147 M C 0.549 176.729 176.300 -0.200 0.000 1.113 147 M CA 0.130 55.337 55.300 -0.155 0.000 1.097 147 M CB -0.909 31.465 32.600 -0.377 0.000 1.426 147 M HN 0.403 nan 8.290 nan 0.000 0.488 148 N N 1.211 119.811 118.700 -0.167 0.000 2.696 148 N HA -0.143 4.597 4.740 -0.001 0.000 0.249 148 N C -1.070 174.373 175.510 -0.111 0.000 1.090 148 N CA 0.425 53.381 53.050 -0.158 0.000 0.716 148 N CB -1.164 37.205 38.487 -0.197 0.000 1.020 148 N HN 0.213 nan 8.380 nan 0.000 0.548 149 V N -0.230 119.581 119.914 -0.172 0.000 2.612 149 V HA 0.637 4.757 4.120 -0.001 0.000 0.301 149 V C -0.164 175.882 176.094 -0.080 0.000 1.059 149 V CA -1.002 61.214 62.300 -0.141 0.000 0.886 149 V CB 2.044 33.625 31.823 -0.404 0.000 1.007 149 V HN 0.244 nan 8.190 nan 0.000 0.426 150 A N 7.124 130.057 122.820 0.188 0.000 2.341 150 A HA 0.707 5.027 4.320 -0.001 0.000 0.326 150 A C -1.369 176.423 177.584 0.346 0.000 1.402 150 A CA -1.424 50.766 52.037 0.255 0.000 0.957 150 A CB 0.661 19.840 19.000 0.297 0.000 1.151 150 A HN 0.620 nan 8.150 nan 0.000 0.533 151 P HA -0.041 nan 4.420 nan 0.000 0.219 151 P C 0.077 177.550 177.300 0.287 0.000 1.150 151 P CA 1.333 64.622 63.100 0.314 0.000 0.814 151 P CB 0.412 32.341 31.700 0.382 0.000 0.787 152 E N -1.630 118.751 120.200 0.301 0.000 2.359 152 E HA 0.277 4.627 4.350 -0.001 0.000 0.266 152 E C -2.132 174.657 176.600 0.315 0.000 0.920 152 E CA -2.467 54.097 56.400 0.273 0.000 0.788 152 E CB 0.540 30.337 29.700 0.161 0.000 1.279 152 E HN -0.189 nan 8.360 nan 0.000 0.438 153 P HA -0.130 nan 4.420 nan 0.000 0.216 153 P C 1.426 178.693 177.300 -0.055 0.000 1.150 153 P CA 0.861 64.023 63.100 0.103 0.000 0.843 153 P CB 0.177 31.950 31.700 0.121 0.000 0.787 154 I N -0.306 120.271 120.570 0.011 0.000 2.567 154 I HA -0.194 3.976 4.170 -0.001 0.000 0.257 154 I C 1.138 177.250 176.117 -0.008 0.000 1.184 154 I CA 1.697 62.990 61.300 -0.011 0.000 1.451 154 I CB -0.491 37.511 38.000 0.002 0.000 1.089 154 I HN -0.128 nan 8.210 nan 0.000 0.441 155 D N 0.225 120.628 120.400 0.004 0.000 2.355 155 D HA 0.050 4.690 4.640 -0.001 0.000 0.218 155 D C 0.522 176.799 176.300 -0.039 0.000 1.004 155 D CA 0.700 54.730 54.000 0.049 0.000 0.880 155 D CB 0.223 41.086 40.800 0.104 0.000 0.911 155 D HN 0.319 nan 8.370 nan 0.000 0.528 156 V N -1.292 118.432 119.914 -0.316 0.000 2.962 156 V HA 0.328 4.448 4.120 -0.001 0.000 0.313 156 V C 1.003 176.744 176.094 -0.589 0.000 1.099 156 V CA -0.869 60.970 62.300 -0.767 0.000 0.971 156 V CB 1.793 32.766 31.823 -1.416 0.000 1.028 156 V HN -0.016 nan 8.190 nan 0.000 0.430 157 H N 1.037 119.686 119.070 -0.702 0.000 2.428 157 H HA 0.271 4.826 4.556 -0.001 0.000 0.296 157 H C 0.738 175.866 175.328 -0.332 0.000 1.062 157 H CA 1.180 56.974 56.048 -0.424 0.000 1.350 157 H CB -0.019 29.446 29.762 -0.495 0.000 1.403 157 H HN 0.598 nan 8.280 nan 0.000 0.533 158 S N 1.419 116.697 115.700 -0.703 0.000 2.259 158 S HA 0.210 4.679 4.470 -0.001 0.000 0.181 158 S C -2.203 172.136 174.600 -0.435 0.000 1.589 158 S CA -0.962 57.014 58.200 -0.374 0.000 1.234 158 S CB 1.630 64.728 63.200 -0.170 0.000 1.119 158 S HN 0.179 nan 8.310 nan 0.000 0.458 159 P HA -0.173 nan 4.420 nan 0.000 0.216 159 P C 1.317 178.626 177.300 0.015 0.000 1.150 159 P CA 0.944 63.885 63.100 -0.266 0.000 0.837 159 P CB 0.220 31.868 31.700 -0.086 0.000 0.786 160 D N -0.205 120.188 120.400 -0.012 0.000 2.077 160 D HA -0.168 4.472 4.640 -0.001 0.000 0.196 160 D C 1.713 178.029 176.300 0.028 0.000 0.986 160 D CA 1.229 55.246 54.000 0.028 0.000 0.829 160 D CB -0.086 40.721 40.800 0.012 0.000 0.983 160 D HN 0.057 nan 8.370 nan 0.000 0.453 161 K N -0.195 120.198 120.400 -0.013 0.000 2.160 161 K HA -0.110 4.210 4.320 -0.001 0.000 0.206 161 K C 1.760 178.386 176.600 0.042 0.000 1.047 161 K CA 0.748 57.039 56.287 0.007 0.000 0.930 161 K CB 0.019 32.513 32.500 -0.011 0.000 0.720 161 K HN 0.284 nan 8.250 nan 0.000 0.450 162 L N 0.275 121.513 121.223 0.025 0.000 2.818 162 L HA 0.111 4.450 4.340 -0.001 0.000 0.243 162 L C 1.444 178.515 176.870 0.335 0.000 1.185 162 L CA -0.308 54.608 54.840 0.127 0.000 0.988 162 L CB 0.198 42.163 42.059 -0.158 0.000 1.292 162 L HN -0.115 nan 8.230 nan 0.000 0.519 163 K N 0.911 121.466 120.400 0.258 0.000 2.113 163 K HA -0.085 4.235 4.320 -0.001 0.000 0.208 163 K C 0.868 177.593 176.600 0.208 0.000 1.047 163 K CA 1.145 57.557 56.287 0.208 0.000 0.928 163 K CB -0.002 32.562 32.500 0.108 0.000 0.716 163 K HN 0.353 nan 8.250 nan 0.000 0.446 164 N N 0.314 119.134 118.700 0.199 0.000 2.238 164 N HA -0.050 4.689 4.740 -0.001 0.000 0.222 164 N C -0.084 175.466 175.510 0.067 0.000 1.133 164 N CA 0.031 53.168 53.050 0.145 0.000 0.854 164 N CB 0.207 38.724 38.487 0.051 0.000 1.041 164 N HN 0.223 nan 8.380 nan 0.000 0.510 165 H N 1.375 120.516 119.070 0.118 0.000 2.582 165 H HA 0.147 4.702 4.556 -0.001 0.000 0.345 165 H C 0.641 176.015 175.328 0.077 0.000 1.104 165 H CA -0.354 55.761 56.048 0.112 0.000 1.390 165 H CB 1.604 31.557 29.762 0.319 0.000 1.461 165 H HN -0.141 nan 8.280 nan 0.000 0.551 169 H N 3.133 122.256 119.070 0.087 0.000 2.732 169 H HA 0.118 4.673 4.556 -0.001 0.000 0.351 169 H C 1.336 176.651 175.328 -0.021 0.000 1.090 169 H CA 1.180 57.223 56.048 -0.008 0.000 1.431 169 H CB 1.220 30.980 29.762 -0.005 0.000 1.447 169 H HN 0.605 nan 8.280 nan 0.000 0.582 170 E N 3.107 122.935 120.200 -0.619 0.000 2.147 170 E HA -0.270 4.079 4.350 -0.001 0.000 0.199 170 E C 0.633 177.166 176.600 -0.113 0.000 1.005 170 E CA 1.743 57.919 56.400 -0.373 0.000 0.810 170 E CB 0.040 29.505 29.700 -0.390 0.000 0.736 170 E HN 0.616 nan 8.360 nan 0.000 0.460 171 D N 1.449 121.883 120.400 0.057 0.000 2.092 171 D HA -0.136 4.503 4.640 -0.001 0.000 0.193 171 D C 2.085 178.480 176.300 0.158 0.000 0.994 171 D CA 2.003 56.128 54.000 0.208 0.000 0.828 171 D CB -0.490 40.555 40.800 0.408 0.000 0.963 171 D HN 0.383 nan 8.370 nan 0.000 0.450 172 A N 0.738 123.717 122.820 0.265 0.000 1.930 172 A HA -0.160 4.159 4.320 -0.001 0.000 0.217 172 A C 2.175 179.863 177.584 0.174 0.000 1.175 172 A CA 1.233 53.377 52.037 0.178 0.000 0.627 172 A CB -0.385 18.774 19.000 0.266 0.000 0.815 172 A HN 0.106 nan 8.150 nan 0.000 0.443 173 R N -0.236 120.345 120.500 0.134 0.000 2.073 173 R HA -0.173 4.167 4.340 -0.001 0.000 0.234 173 R C 2.491 178.878 176.300 0.146 0.000 1.134 173 R CA 1.817 57.996 56.100 0.132 0.000 0.952 173 R CB -0.384 29.912 30.300 -0.007 0.000 0.850 173 R HN 0.769 nan 8.270 nan 0.000 0.433 174 R N 0.417 120.960 120.500 0.072 0.000 2.092 174 R HA 0.045 4.384 4.340 -0.001 0.000 0.231 174 R C 2.144 178.480 176.300 0.060 0.000 1.119 174 R CA 1.376 57.505 56.100 0.047 0.000 0.970 174 R CB -0.452 29.850 30.300 0.003 0.000 0.864 174 R HN 0.115 nan 8.270 nan 0.000 0.440 175 A N 0.736 123.605 122.820 0.083 0.000 1.933 175 A HA -0.184 4.135 4.320 -0.001 0.000 0.218 175 A C 2.033 179.728 177.584 0.185 0.000 1.175 175 A CA 1.153 53.238 52.037 0.081 0.000 0.628 175 A CB -0.758 18.283 19.000 0.068 0.000 0.814 175 A HN 0.564 nan 8.150 nan 0.000 0.444 176 Y N 0.579 120.949 120.300 0.117 0.000 2.220 176 Y HA -0.073 4.476 4.550 -0.001 0.000 0.291 176 Y C 2.172 178.195 175.900 0.205 0.000 1.129 176 Y CA 1.980 60.198 58.100 0.197 0.000 1.161 176 Y CB -0.200 38.368 38.460 0.181 0.000 0.997 176 Y HN 0.228 nan 8.280 nan 0.000 0.522 177 K N 0.293 120.756 120.400 0.104 0.000 2.148 177 K HA -0.188 4.132 4.320 -0.001 0.000 0.204 177 K C 2.181 178.792 176.600 0.019 0.000 1.050 177 K CA 1.249 57.540 56.287 0.006 0.000 0.942 177 K CB -0.140 32.397 32.500 0.062 0.000 0.724 177 K HN 0.238 nan 8.250 nan 0.000 0.446 178 K N 1.439 121.854 120.400 0.026 0.000 2.074 178 K HA -0.174 4.145 4.320 -0.001 0.000 0.209 178 K C 1.931 178.630 176.600 0.166 0.000 1.048 178 K CA 1.358 57.644 56.287 -0.002 0.000 0.926 178 K CB -0.082 32.320 32.500 -0.163 0.000 0.713 178 K HN 0.094 nan 8.250 nan 0.000 0.444 179 I N 1.023 121.720 120.570 0.211 0.000 2.202 179 I HA -0.284 3.885 4.170 -0.001 0.000 0.242 179 I C 2.237 178.554 176.117 0.334 0.000 1.091 179 I CA 0.926 62.412 61.300 0.311 0.000 1.368 179 I CB -0.312 37.815 38.000 0.213 0.000 1.058 179 I HN 0.155 nan 8.210 nan 0.000 0.410 180 L N 1.094 122.434 121.223 0.196 0.000 2.079 180 L HA -0.222 4.117 4.340 -0.001 0.000 0.210 180 L C 2.557 179.523 176.870 0.160 0.000 1.081 180 L CA 1.766 56.735 54.840 0.215 0.000 0.752 180 L CB -0.870 41.198 42.059 0.015 0.000 0.896 180 L HN 0.458 nan 8.230 nan 0.000 0.433 181 E N 0.429 120.683 120.200 0.091 0.000 2.515 181 E HA -0.165 4.184 4.350 -0.001 0.000 0.201 181 E C 2.036 178.603 176.600 -0.055 0.000 1.071 181 E CA 0.488 56.902 56.400 0.023 0.000 0.880 181 E CB -0.234 29.477 29.700 0.019 0.000 0.828 181 E HN 0.548 nan 8.360 nan 0.000 0.540 182 L N 0.256 121.437 121.223 -0.069 0.000 2.275 182 L HA 0.030 4.370 4.340 -0.001 0.000 0.215 182 L C 1.583 177.901 176.870 -0.920 0.000 1.119 182 L CA 1.139 55.725 54.840 -0.423 0.000 0.790 182 L CB -0.038 41.808 42.059 -0.354 0.000 0.919 182 L HN 0.552 nan 8.230 nan 0.000 0.443 183 G N -1.837 106.655 108.800 -0.514 0.000 2.276 183 G HA2 -0.158 3.801 3.960 -0.001 0.000 0.177 183 G HA3 -0.158 3.801 3.960 -0.001 0.000 0.177 183 G C -0.068 174.785 174.900 -0.078 0.000 1.017 183 G CA -0.830 44.025 45.100 -0.409 0.000 0.750 183 G HN 0.042 nan 8.290 nan 0.000 0.506 184 F N 1.096 121.175 119.950 0.215 0.000 2.427 184 F HA 0.535 5.061 4.527 -0.001 0.000 0.352 184 F C 0.804 176.698 175.800 0.156 0.000 1.100 184 F CA -0.550 57.620 58.000 0.284 0.000 1.191 184 F CB 1.732 40.960 39.000 0.379 0.000 1.128 184 F HN -0.087 nan 8.300 nan 0.000 0.533 185 V N 3.129 123.246 119.914 0.339 0.000 2.370 185 V HA 0.086 4.206 4.120 -0.001 0.000 0.279 185 V C -0.233 175.976 176.094 0.191 0.000 1.029 185 V CA -0.825 61.599 62.300 0.206 0.000 0.870 185 V CB 1.386 33.302 31.823 0.156 0.000 0.984 185 V HN 0.546 nan 8.190 nan 0.000 0.451 186 D N 4.081 124.563 120.400 0.136 0.000 2.398 186 D HA 0.046 4.686 4.640 -0.001 0.000 0.250 186 D C 1.233 177.586 176.300 0.088 0.000 1.287 186 D CA -0.013 54.048 54.000 0.102 0.000 0.992 186 D CB 1.283 42.141 40.800 0.096 0.000 1.071 186 D HN 0.449 nan 8.370 nan 0.000 0.514 187 V N 2.615 122.584 119.914 0.092 0.000 2.594 187 V HA -0.196 3.924 4.120 -0.001 0.000 0.253 187 V C 2.241 178.343 176.094 0.013 0.000 1.069 187 V CA 0.777 63.108 62.300 0.052 0.000 1.082 187 V CB -0.802 31.050 31.823 0.049 0.000 0.680 187 V HN 0.424 nan 8.190 nan 0.000 0.469 188 L N 0.777 122.024 121.223 0.040 0.000 2.081 188 L HA -0.100 4.240 4.340 -0.001 0.000 0.212 188 L C 2.623 179.535 176.870 0.070 0.000 1.080 188 L CA 1.969 56.849 54.840 0.066 0.000 0.754 188 L CB -0.692 41.417 42.059 0.083 0.000 0.893 188 L HN 0.226 nan 8.230 nan 0.000 0.433 189 R N -0.396 120.140 120.500 0.059 0.000 2.276 189 R HA -0.011 4.328 4.340 -0.001 0.000 0.196 189 R C 2.054 178.368 176.300 0.024 0.000 0.961 189 R CA 0.577 56.711 56.100 0.056 0.000 1.024 189 R CB -0.519 29.820 30.300 0.066 0.000 0.940 189 R HN 0.493 nan 8.270 nan 0.000 0.480 190 K N 0.908 121.311 120.400 0.006 0.000 2.025 190 K HA -0.064 4.256 4.320 -0.001 0.000 0.207 190 K C 1.609 178.165 176.600 -0.073 0.000 1.049 190 K CA 1.098 57.374 56.287 -0.018 0.000 0.933 190 K CB 0.164 32.656 32.500 -0.014 0.000 0.714 190 K HN -0.051 nan 8.250 nan 0.000 0.438 191 I N 0.350 120.834 120.570 -0.144 0.000 2.480 191 I HA -0.097 4.073 4.170 -0.001 0.000 0.251 191 I C 0.717 176.556 176.117 -0.464 0.000 1.124 191 I CA 1.110 62.209 61.300 -0.336 0.000 1.444 191 I CB -0.644 37.088 38.000 -0.446 0.000 1.098 191 I HN 0.190 nan 8.210 nan 0.000 0.428 192 H N 1.548 120.623 119.070 0.008 0.000 2.379 192 H HA 0.256 4.811 4.556 -0.001 0.000 0.229 192 H C -1.650 173.680 175.328 0.002 0.000 1.423 192 H CA -1.507 54.544 56.048 0.004 0.000 1.375 192 H CB 0.582 30.346 29.762 0.004 0.000 1.592 192 H HN 0.129 nan 8.280 nan 0.000 0.507 193 P HA -0.096 nan 4.420 nan 0.000 0.220 193 P C 0.406 177.737 177.300 0.051 0.000 1.148 193 P CA 1.148 64.282 63.100 0.057 0.000 0.803 193 P CB 0.541 32.263 31.700 0.036 0.000 0.782 194 N N -1.439 117.291 118.700 0.050 0.000 2.171 194 N HA 0.081 4.821 4.740 -0.001 0.000 0.212 194 N C 0.176 175.688 175.510 0.003 0.000 1.184 194 N CA -0.233 52.832 53.050 0.025 0.000 0.888 194 N CB 0.558 39.059 38.487 0.023 0.000 1.038 194 N HN 0.147 nan 8.380 nan 0.000 0.517 195 E N 1.517 121.719 120.200 0.004 0.000 2.313 195 E HA 0.196 4.546 4.350 -0.001 0.000 0.276 195 E C -0.234 176.290 176.600 -0.127 0.000 1.031 195 E CA -0.250 56.114 56.400 -0.060 0.000 0.857 195 E CB 1.244 30.887 29.700 -0.095 0.000 1.040 195 E HN 0.084 nan 8.360 nan 0.000 0.408 196 R N 3.244 123.634 120.500 -0.183 0.000 2.248 196 R HA 0.303 4.642 4.340 -0.001 0.000 0.337 196 R C -0.309 175.693 176.300 -0.497 0.000 1.085 196 R CA 0.138 56.025 56.100 -0.354 0.000 0.934 196 R CB -0.004 30.122 30.300 -0.290 0.000 1.034 196 R HN 0.365 nan 8.270 nan 0.000 0.465 197 I N 3.497 123.735 120.570 -0.553 0.000 2.533 197 I HA 0.332 4.502 4.170 -0.001 0.000 0.290 197 I C -0.786 175.074 176.117 -0.428 0.000 1.056 197 I CA -0.848 60.212 61.300 -0.399 0.000 1.057 197 I CB 1.696 39.591 38.000 -0.174 0.000 1.240 197 I HN 0.439 nan 8.210 nan 0.000 0.423 198 Y N 2.272 122.574 120.300 0.003 0.000 2.524 198 Y HA 0.381 4.931 4.550 -0.001 0.000 0.344 198 Y C 1.012 176.892 175.900 -0.033 0.000 1.012 198 Y CA -0.816 57.233 58.100 -0.086 0.000 1.068 198 Y CB 2.240 40.489 38.460 -0.351 0.000 1.249 198 Y HN 0.575 nan 8.280 nan 0.000 0.468 199 T N -1.805 112.848 114.554 0.165 0.000 3.084 199 T HA 0.280 4.629 4.350 -0.001 0.000 0.270 199 T C -0.695 174.089 174.700 0.141 0.000 1.008 199 T CA -0.097 62.104 62.100 0.168 0.000 0.900 199 T CB -0.201 68.781 68.868 0.190 0.000 1.084 199 T HN 0.389 nan 8.240 nan 0.000 0.538 200 F N 1.449 121.253 119.950 -0.244 0.000 2.604 200 F HA 0.628 5.154 4.527 -0.001 0.000 0.316 200 F C -2.517 172.977 175.800 -0.510 0.000 1.136 200 F CA -1.795 55.941 58.000 -0.440 0.000 0.989 200 F CB 1.340 39.953 39.000 -0.645 0.000 1.258 200 F HN 0.036 nan 8.300 nan 0.000 0.451 201 Y N 4.365 124.065 120.300 -1.000 0.000 2.346 201 Y HA 0.259 4.808 4.550 -0.001 0.000 0.332 201 Y C -0.104 175.037 175.900 -1.265 0.000 0.985 201 Y CA -1.100 56.462 58.100 -0.896 0.000 1.112 201 Y CB 1.241 39.462 38.460 -0.398 0.000 1.170 201 Y HN 0.543 nan 8.280 nan 0.000 0.447 202 D N 1.758 121.576 120.400 -0.971 0.000 2.455 202 D HA -0.095 4.545 4.640 -0.001 0.000 0.241 202 D C 0.445 176.622 176.300 -0.206 0.000 1.138 202 D CA 0.607 54.279 54.000 -0.548 0.000 0.877 202 D CB 0.763 41.514 40.800 -0.082 0.000 1.187 202 D HN 0.596 nan 8.370 nan 0.000 0.451 203 Y N 3.005 123.258 120.300 -0.078 0.000 2.256 203 Y HA -0.162 4.388 4.550 -0.001 0.000 0.288 203 Y C 2.409 178.299 175.900 -0.018 0.000 1.155 203 Y CA 1.056 59.138 58.100 -0.029 0.000 1.203 203 Y CB -0.115 38.354 38.460 0.015 0.000 0.980 203 Y HN 0.426 nan 8.280 nan 0.000 0.530 204 R N -0.648 119.948 120.500 0.160 0.000 2.276 204 R HA 0.077 4.416 4.340 -0.001 0.000 0.203 204 R C -0.089 176.244 176.300 0.056 0.000 1.017 204 R CA 0.218 56.379 56.100 0.101 0.000 1.010 204 R CB 0.038 30.399 30.300 0.101 0.000 0.900 204 R HN -0.033 nan 8.270 nan 0.000 0.469 205 V N 2.731 122.665 119.914 0.033 0.000 2.322 205 V HA 0.074 4.193 4.120 -0.001 0.000 0.258 205 V C 0.044 176.132 176.094 -0.010 0.000 1.074 205 V CA -0.759 61.543 62.300 0.003 0.000 0.909 205 V CB 0.660 32.472 31.823 -0.019 0.000 1.090 205 V HN -0.005 nan 8.190 nan 0.000 0.486 206 K N 3.869 124.265 120.400 -0.007 0.000 2.472 206 K HA 0.330 4.650 4.320 -0.001 0.000 0.280 206 K C 1.199 177.778 176.600 -0.035 0.000 1.028 206 K CA 1.288 57.565 56.287 -0.016 0.000 1.045 206 K CB -0.021 32.472 32.500 -0.012 0.000 0.902 206 K HN 0.989 nan 8.250 nan 0.000 0.478 207 G N 2.841 111.612 108.800 -0.049 0.000 2.153 207 G HA2 -0.321 3.639 3.960 -0.001 0.000 0.252 207 G HA3 -0.321 3.639 3.960 -0.001 0.000 0.252 207 G C 0.968 175.817 174.900 -0.086 0.000 0.994 207 G CA 0.720 45.781 45.100 -0.066 0.000 0.698 207 G HN 0.830 nan 8.290 nan 0.000 0.521 208 A N -0.243 122.522 122.820 -0.091 0.000 1.908 208 A HA 0.072 4.391 4.320 -0.001 0.000 0.218 208 A C 2.385 179.913 177.584 -0.093 0.000 1.181 208 A CA 1.954 53.955 52.037 -0.061 0.000 0.627 208 A CB -0.301 18.707 19.000 0.013 0.000 0.818 208 A HN 0.830 nan 8.150 nan 0.000 0.445 209 I N -0.282 120.081 120.570 -0.346 0.000 2.142 209 I HA -0.287 3.882 4.170 -0.001 0.000 0.240 209 I C 2.503 178.533 176.117 -0.146 0.000 1.078 209 I CA 1.878 62.880 61.300 -0.497 0.000 1.343 209 I CB -0.582 37.058 38.000 -0.601 0.000 1.046 209 I HN 0.441 nan 8.210 nan 0.000 0.405 210 E N 0.774 120.903 120.200 -0.118 0.000 2.118 210 E HA -0.230 4.119 4.350 -0.001 0.000 0.195 210 E C 2.081 178.665 176.600 -0.027 0.000 0.992 210 E CA 1.090 57.456 56.400 -0.058 0.000 0.804 210 E CB -0.248 29.418 29.700 -0.057 0.000 0.741 210 E HN 0.464 nan 8.360 nan 0.000 0.458 211 R N -0.079 120.401 120.500 -0.035 0.000 2.313 211 R HA 0.086 4.426 4.340 -0.001 0.000 0.199 211 R C 0.950 177.242 176.300 -0.012 0.000 0.958 211 R CA 0.455 56.535 56.100 -0.034 0.000 1.047 211 R CB 0.231 30.493 30.300 -0.064 0.000 0.955 211 R HN 0.270 nan 8.270 nan 0.000 0.481 212 G N 1.617 110.455 108.800 0.064 0.000 2.221 212 G HA2 -0.264 3.696 3.960 -0.001 0.000 0.265 212 G HA3 -0.264 3.696 3.960 -0.001 0.000 0.265 212 G C 0.076 174.978 174.900 0.004 0.000 1.041 212 G CA -0.093 45.114 45.100 0.179 0.000 0.807 212 G HN 0.274 nan 8.290 nan 0.000 0.502 213 L N 1.080 122.235 121.223 -0.113 0.000 2.598 213 L HA 0.552 4.892 4.340 -0.001 0.000 0.241 213 L C 1.210 177.836 176.870 -0.406 0.000 1.244 213 L CA 0.106 54.638 54.840 -0.514 0.000 1.198 213 L CB 0.063 41.840 42.059 -0.470 0.000 1.448 213 L HN 0.314 nan 8.230 nan 0.000 0.406 214 G N -0.588 107.738 108.800 -0.790 0.000 2.816 214 G HA2 0.631 4.590 3.960 -0.001 0.000 0.288 214 G HA3 0.631 4.590 3.960 -0.001 0.000 0.288 214 G C -2.193 172.022 174.900 -1.143 0.000 1.334 214 G CA -0.422 43.971 45.100 -1.178 0.000 0.978 214 G HN 0.145 nan 8.290 nan 0.000 0.493 215 W N -0.851 120.055 121.300 -0.657 0.000 2.950 215 W HA 0.677 5.336 4.660 -0.001 0.000 0.340 215 W C -0.079 176.462 176.519 0.036 0.000 1.139 215 W CA -0.849 56.366 57.345 -0.217 0.000 1.188 215 W CB 2.105 31.544 29.460 -0.035 0.000 1.426 215 W HN 0.255 nan 8.180 nan 0.000 0.531 216 R N 1.557 122.267 120.500 0.349 0.000 2.402 216 R HA 0.367 4.706 4.340 -0.001 0.000 0.290 216 R C 0.352 176.763 176.300 0.185 0.000 1.321 216 R CA -0.220 56.031 56.100 0.253 0.000 1.283 216 R CB 0.532 30.954 30.300 0.202 0.000 1.111 216 R HN 0.828 nan 8.270 nan 0.000 0.578 217 G N 1.425 110.319 108.800 0.157 0.000 3.192 217 G HA2 0.066 4.026 3.960 -0.001 0.000 0.239 217 G HA3 0.066 4.026 3.960 -0.001 0.000 0.239 217 G C 0.026 174.933 174.900 0.013 0.000 1.084 217 G CA -0.133 45.001 45.100 0.057 0.000 0.784 217 G HN 0.395 nan 8.290 nan 0.000 0.540 218 D N 0.765 121.212 120.400 0.078 0.000 2.193 218 D HA 0.610 5.250 4.640 -0.001 0.000 0.249 218 D C -0.312 176.001 176.300 0.022 0.000 1.034 218 D CA 0.087 54.122 54.000 0.058 0.000 0.902 218 D CB 2.258 43.142 40.800 0.139 0.000 1.182 218 D HN 0.173 nan 8.370 nan 0.000 0.436 219 A N 1.710 124.510 122.820 -0.034 0.000 2.594 219 A HA 0.617 4.936 4.320 -0.001 0.000 0.295 219 A C -1.268 176.263 177.584 -0.089 0.000 1.071 219 A CA -0.672 51.334 52.037 -0.052 0.000 0.685 219 A CB 1.275 20.234 19.000 -0.069 0.000 1.285 219 A HN 0.509 nan 8.150 nan 0.000 0.405 220 I N 1.731 122.282 120.570 -0.032 0.000 2.382 220 I HA 0.383 4.552 4.170 -0.001 0.000 0.285 220 I C -1.199 174.941 176.117 0.038 0.000 1.007 220 I CA -0.276 61.030 61.300 0.011 0.000 1.142 220 I CB 1.426 39.484 38.000 0.097 0.000 1.289 220 I HN 0.463 nan 8.210 nan 0.000 0.453 221 L N 6.487 127.712 121.223 0.004 0.000 2.333 221 L HA 0.817 5.156 4.340 -0.001 0.000 0.280 221 L C -0.023 177.048 176.870 0.336 0.000 1.004 221 L CA -0.377 54.536 54.840 0.122 0.000 0.820 221 L CB 1.774 43.788 42.059 -0.076 0.000 1.247 221 L HN 0.627 nan 8.230 nan 0.000 0.416 222 A N 1.321 124.368 122.820 0.379 0.000 2.355 222 A HA 0.799 5.118 4.320 -0.001 0.000 0.324 222 A C 0.069 177.834 177.584 0.301 0.000 1.117 222 A CA -0.576 51.645 52.037 0.307 0.000 0.785 222 A CB 1.216 20.338 19.000 0.204 0.000 1.254 222 A HN 0.686 nan 8.150 nan 0.000 0.453 223 T N 0.358 115.004 114.554 0.153 0.000 2.856 223 T HA 0.296 4.645 4.350 -0.001 0.000 0.306 223 T C -1.840 172.901 174.700 0.068 0.000 1.062 223 T CA -0.785 61.352 62.100 0.062 0.000 1.083 223 T CB 0.246 69.082 68.868 -0.053 0.000 0.984 223 T HN 0.327 nan 8.240 nan 0.000 0.542 224 P HA -0.109 nan 4.420 nan 0.000 0.216 224 P C -1.237 176.084 177.300 0.034 0.000 1.157 224 P CA 1.554 64.692 63.100 0.063 0.000 0.880 224 P CB -1.120 30.616 31.700 0.060 0.000 0.791 225 P HA -0.088 nan 4.420 nan 0.000 0.222 225 P C 1.639 178.816 177.300 -0.205 0.000 1.153 225 P CA 0.912 64.036 63.100 0.040 0.000 0.798 225 P CB -0.305 31.527 31.700 0.221 0.000 0.796 226 L N 0.416 121.381 121.223 -0.430 0.000 2.044 226 L HA 0.071 4.410 4.340 -0.001 0.000 0.205 226 L C 2.498 179.273 176.870 -0.158 0.000 1.075 226 L CA 1.838 56.247 54.840 -0.718 0.000 0.747 226 L CB -1.682 39.909 42.059 -0.780 0.000 0.903 226 L HN -0.104 nan 8.230 nan 0.000 0.435 227 A N -0.767 122.061 122.820 0.014 0.000 1.940 227 A HA -0.207 4.112 4.320 -0.001 0.000 0.219 227 A C 2.073 179.722 177.584 0.109 0.000 1.176 227 A CA 1.693 53.827 52.037 0.161 0.000 0.631 227 A CB -0.613 18.464 19.000 0.128 0.000 0.814 227 A HN 0.565 nan 8.150 nan 0.000 0.446 228 E N -0.370 119.861 120.200 0.051 0.000 2.209 228 E HA -0.175 4.174 4.350 -0.001 0.000 0.196 228 E C 1.564 178.195 176.600 0.051 0.000 0.993 228 E CA 0.778 57.203 56.400 0.043 0.000 0.819 228 E CB -0.162 29.560 29.700 0.037 0.000 0.745 228 E HN 0.470 nan 8.360 nan 0.000 0.477 229 R N -0.084 120.463 120.500 0.078 0.000 2.334 229 R HA 0.088 4.428 4.340 -0.001 0.000 0.216 229 R C 0.765 177.141 176.300 0.127 0.000 0.905 229 R CA -0.113 56.052 56.100 0.107 0.000 1.064 229 R CB -0.923 29.436 30.300 0.098 0.000 1.046 229 R HN 0.038 nan 8.270 nan 0.000 0.508 230 C N 2.355 121.709 119.300 0.089 0.000 2.648 230 C HA 0.126 4.585 4.460 -0.001 0.000 0.415 230 C C 2.158 177.041 174.990 -0.178 0.000 1.366 230 C CA -0.302 58.564 59.018 -0.253 0.000 1.756 230 C CB -0.191 27.347 27.740 -0.337 0.000 2.549 230 C HN 0.432 nan 8.230 nan 0.000 0.597 231 V N 1.587 121.378 119.914 -0.204 0.000 3.635 231 V HA 0.416 4.536 4.120 -0.001 0.000 0.266 231 V C 0.229 176.261 176.094 -0.105 0.000 1.316 231 V CA 0.731 62.967 62.300 -0.106 0.000 1.060 231 V CB -0.107 31.689 31.823 -0.046 0.000 0.820 231 V HN 0.805 nan 8.190 nan 0.000 0.447 232 D N -1.272 119.042 120.400 -0.143 0.000 2.654 232 D HA 0.619 5.259 4.640 -0.001 0.000 0.231 232 D C -1.876 174.377 176.300 -0.079 0.000 1.239 232 D CA 0.005 53.980 54.000 -0.042 0.000 0.790 232 D CB 2.242 43.104 40.800 0.103 0.000 1.480 232 D HN 0.259 nan 8.370 nan 0.000 0.442 233 C N 3.577 122.906 119.300 0.048 0.000 2.989 233 C HA 0.815 5.274 4.460 -0.001 0.000 0.397 233 C C -2.046 173.086 174.990 0.237 0.000 1.022 233 C CA -0.407 58.602 59.018 -0.015 0.000 1.232 233 C CB -0.425 27.276 27.740 -0.065 0.000 1.638 233 C HN 0.504 nan 8.230 nan 0.000 0.534 234 Y N 2.599 122.970 120.300 0.118 0.000 2.624 234 Y HA 0.814 5.363 4.550 -0.001 0.000 0.334 234 Y C -0.437 175.514 175.900 0.085 0.000 1.155 234 Y CA -0.630 57.538 58.100 0.114 0.000 1.046 234 Y CB 0.748 39.268 38.460 0.100 0.000 1.316 234 Y HN 0.932 nan 8.280 nan 0.000 0.457 235 A N 1.519 124.469 122.820 0.217 0.000 2.290 235 A HA 0.439 4.758 4.320 -0.001 0.000 0.310 235 A C -1.019 176.711 177.584 0.244 0.000 1.202 235 A CA -0.483 51.650 52.037 0.160 0.000 0.837 235 A CB 0.534 19.607 19.000 0.121 0.000 1.139 235 A HN 0.706 nan 8.150 nan 0.000 0.509 236 D N 2.596 123.127 120.400 0.217 0.000 2.365 236 D HA 0.142 4.781 4.640 -0.001 0.000 0.237 236 D C 0.802 177.180 176.300 0.130 0.000 1.190 236 D CA -0.153 53.990 54.000 0.238 0.000 0.867 236 D CB 0.597 41.602 40.800 0.343 0.000 1.050 236 D HN 0.450 nan 8.370 nan 0.000 0.491 237 I N 3.912 124.553 120.570 0.119 0.000 2.617 237 I HA -0.091 4.078 4.170 -0.001 0.000 0.256 237 I C 2.082 178.233 176.117 0.057 0.000 1.167 237 I CA 0.601 61.951 61.300 0.083 0.000 1.469 237 I CB 0.142 38.176 38.000 0.056 0.000 1.098 237 I HN 0.301 nan 8.210 nan 0.000 0.436 238 K N 1.517 121.961 120.400 0.073 0.000 2.044 238 K HA -0.151 4.169 4.320 -0.001 0.000 0.210 238 K C -0.670 175.974 176.600 0.073 0.000 1.049 238 K CA 2.047 58.375 56.287 0.068 0.000 0.927 238 K CB -1.010 31.539 32.500 0.082 0.000 0.713 238 K HN 0.314 nan 8.250 nan 0.000 0.443 239 P HA -0.136 nan 4.420 nan 0.000 0.225 239 P C 0.702 178.052 177.300 0.084 0.000 1.148 239 P CA 1.041 64.185 63.100 0.074 0.000 0.779 239 P CB 0.031 31.723 31.700 -0.013 0.000 0.780 240 R N 0.281 120.823 120.500 0.069 0.000 2.189 240 R HA 0.058 4.398 4.340 -0.001 0.000 0.218 240 R C 2.101 178.428 176.300 0.046 0.000 1.074 240 R CA 0.942 57.088 56.100 0.076 0.000 0.991 240 R CB -1.348 28.988 30.300 0.060 0.000 0.883 240 R HN 0.180 nan 8.270 nan 0.000 0.457 241 L N -0.091 121.150 121.223 0.030 0.000 2.509 241 L HA 0.316 4.655 4.340 -0.001 0.000 0.222 241 L C 0.881 177.777 176.870 0.044 0.000 1.123 241 L CA 0.012 54.862 54.840 0.016 0.000 0.856 241 L CB -0.330 41.728 42.059 -0.001 0.000 0.985 241 L HN 0.124 nan 8.230 nan 0.000 0.456 242 A N 0.333 123.197 122.820 0.074 0.000 2.406 242 A HA 0.118 4.438 4.320 -0.001 0.000 0.243 242 A C 0.355 178.002 177.584 0.105 0.000 1.082 242 A CA -0.342 51.751 52.037 0.093 0.000 0.786 242 A CB 0.160 19.230 19.000 0.118 0.000 1.029 242 A HN 0.136 nan 8.150 nan 0.000 0.495 243 E N 1.505 121.766 120.200 0.102 0.000 2.376 243 E HA 0.053 4.403 4.350 -0.001 0.000 0.266 243 E C -0.389 176.302 176.600 0.151 0.000 1.009 243 E CA 0.087 56.538 56.400 0.084 0.000 0.902 243 E CB 0.304 30.029 29.700 0.040 0.000 0.972 243 E HN 0.497 nan 8.360 nan 0.000 0.439 244 K N 0.408 120.865 120.400 0.096 0.000 3.689 244 K HA -0.140 4.179 4.320 -0.001 0.000 0.276 244 K C -2.435 174.325 176.600 0.267 0.000 0.932 244 K CA 0.340 56.701 56.287 0.123 0.000 0.758 244 K CB -1.538 30.984 32.500 0.036 0.000 1.500 244 K HN 0.465 nan 8.250 nan 0.000 0.448 245 P HA 0.189 nan 4.420 nan 0.000 0.280 245 P C 0.014 177.513 177.300 0.331 0.000 1.272 245 P CA -0.568 62.684 63.100 0.253 0.000 0.819 245 P CB 1.076 32.914 31.700 0.231 0.000 1.122 246 S N -0.097 115.765 115.700 0.270 0.000 2.584 246 S HA 0.047 4.516 4.470 -0.001 0.000 0.270 246 S C 1.033 175.742 174.600 0.182 0.000 1.346 246 S CA -0.160 58.185 58.200 0.242 0.000 1.018 246 S CB -0.302 62.961 63.200 0.105 0.000 0.899 246 S HN 0.469 nan 8.310 nan 0.000 0.542 247 D N 1.195 121.519 120.400 -0.127 0.000 2.312 247 D HA -0.052 4.587 4.640 -0.001 0.000 0.211 247 D C 0.500 176.778 176.300 -0.036 0.000 0.964 247 D CA 1.147 54.886 54.000 -0.435 0.000 0.877 247 D CB -0.415 39.840 40.800 -0.908 0.000 0.924 247 D HN 0.610 nan 8.370 nan 0.000 0.515 248 H N -0.451 118.715 119.070 0.160 0.000 2.496 248 H HA 0.431 4.987 4.556 -0.001 0.000 0.342 248 H C -0.395 175.129 175.328 0.327 0.000 1.170 248 H CA -0.873 55.341 56.048 0.277 0.000 1.274 248 H CB 1.561 31.470 29.762 0.244 0.000 1.538 248 H HN -0.069 nan 8.280 nan 0.000 0.542 249 L N 2.507 123.934 121.223 0.341 0.000 2.331 249 L HA 0.307 4.647 4.340 -0.001 0.000 0.275 249 L C -2.195 174.638 176.870 -0.063 0.000 1.022 249 L CA -1.990 52.915 54.840 0.108 0.000 0.812 249 L CB 0.886 43.020 42.059 0.126 0.000 1.257 249 L HN 0.425 nan 8.230 nan 0.000 0.435 250 P HA 0.114 nan 4.420 nan 0.000 0.267 250 P C -0.987 176.193 177.300 -0.200 0.000 1.205 250 P CA -0.203 62.510 63.100 -0.646 0.000 0.765 250 P CB 0.560 31.521 31.700 -1.231 0.000 0.828 251 L N 5.823 126.989 121.223 -0.095 0.000 2.282 251 L HA 0.478 4.817 4.340 -0.001 0.000 0.288 251 L C -0.994 175.825 176.870 -0.085 0.000 1.033 251 L CA -0.337 54.473 54.840 -0.050 0.000 0.807 251 L CB 1.433 43.497 42.059 0.009 0.000 1.209 251 L HN 0.075 nan 8.230 nan 0.000 0.423 252 V N 4.449 124.224 119.914 -0.231 0.000 2.604 252 V HA 0.912 5.032 4.120 -0.001 0.000 0.305 252 V C -0.148 175.735 176.094 -0.352 0.000 1.043 252 V CA -0.426 61.699 62.300 -0.293 0.000 0.888 252 V CB 1.391 32.896 31.823 -0.530 0.000 0.995 252 V HN 0.976 nan 8.190 nan 0.000 0.429 253 A N 3.910 126.639 122.820 -0.153 0.000 2.386 253 A HA 0.923 5.242 4.320 -0.001 0.000 0.311 253 A C -1.076 176.377 177.584 -0.219 0.000 1.068 253 A CA -0.591 51.307 52.037 -0.232 0.000 0.743 253 A CB 1.893 20.789 19.000 -0.174 0.000 1.258 253 A HN 0.688 nan 8.150 nan 0.000 0.429 254 V N 1.811 121.501 119.914 -0.373 0.000 2.555 254 V HA 0.637 4.757 4.120 -0.001 0.000 0.302 254 V C -1.174 174.650 176.094 -0.450 0.000 1.038 254 V CA -0.312 61.871 62.300 -0.196 0.000 0.887 254 V CB 1.133 32.948 31.823 -0.013 0.000 0.991 254 V HN 0.708 nan 8.190 nan 0.000 0.434 255 F N 1.310 121.278 119.950 0.030 0.000 2.520 255 F HA 0.425 4.951 4.527 -0.001 0.000 0.322 255 F C 0.272 176.087 175.800 0.025 0.000 1.103 255 F CA -0.904 57.100 58.000 0.006 0.000 0.926 255 F CB 1.567 40.549 39.000 -0.029 0.000 1.154 255 F HN 0.392 nan 8.300 nan 0.000 0.453 256 D N 3.614 124.118 120.400 0.173 0.000 2.551 256 D HA 0.378 5.017 4.640 -0.001 0.000 0.223 256 D C -0.597 175.791 176.300 0.147 0.000 1.144 256 D CA 0.355 54.431 54.000 0.127 0.000 1.025 256 D CB -0.008 40.842 40.800 0.082 0.000 1.085 256 D HN 0.363 nan 8.370 nan 0.000 0.506 257 V N 0.000 120.015 119.914 0.169 0.000 2.409 257 V HA 0.000 4.119 4.120 -0.001 0.000 0.244 257 V CA 0.000 62.407 62.300 0.179 0.000 1.235 257 V CB 0.000 31.976 31.823 0.255 0.000 1.184 257 V HN 0.000 nan 8.190 nan 0.000 0.556