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 3hd0_1_D DATA FIRST_RESID -1 DATA SEQUENCE HHXDYRQLHR WDLPPEEAIK VQNELRKKIK LTPYEGEPEY VAGVDLSFPG DATA SEQUENCE KEEGLAVIVV LEYPSFKILE VVSERGEITF PYIPGLLAFR EGPLFLKAWE DATA SEQUENCE KLRTKPDVVV FDGQGLAHPR KLGIASHXGL FIEIPTIGVA KSRLYGTFKX DATA SEQUENCE PEDKRCSWSY LYDGEEIIGC VIRTKEGSAP IFVSPGHLXD VESSKRLIKA DATA SEQUENCE FTLPGRRIPE PTRLAHIYTQ RLK 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 H HA 0.000 nan 4.556 nan 0.000 0.296 -1 H C 0.000 175.320 175.328 -0.013 0.000 0.993 -1 H CA 0.000 56.026 56.048 -0.037 0.000 1.023 -1 H CB 0.000 29.750 29.762 -0.021 0.000 1.292 3 Y N -1.581 118.892 120.300 0.289 0.000 2.558 3 Y HA 0.630 5.181 4.550 0.002 0.000 0.333 3 Y C -0.934 175.040 175.900 0.123 0.000 1.125 3 Y CA -1.152 57.085 58.100 0.229 0.000 1.039 3 Y CB 0.895 39.528 38.460 0.288 0.000 1.331 3 Y HN 0.075 nan 8.280 nan 0.000 0.456 4 R N 1.679 122.290 120.500 0.185 0.000 2.438 4 R HA 0.240 4.582 4.340 0.002 0.000 0.287 4 R C -0.745 175.518 176.300 -0.061 0.000 1.077 4 R CA -0.844 55.243 56.100 -0.022 0.000 1.034 4 R CB 0.744 30.975 30.300 -0.116 0.000 0.993 4 R HN 0.652 nan 8.270 nan 0.000 0.459 5 Q N 3.165 122.933 119.800 -0.054 0.000 2.452 5 Q HA 0.084 4.425 4.340 0.002 0.000 0.230 5 Q C 0.244 176.079 176.000 -0.274 0.000 1.180 5 Q CA 0.253 56.035 55.803 -0.034 0.000 0.914 5 Q CB 0.305 29.095 28.738 0.086 0.000 1.408 5 Q HN 0.696 nan 8.270 nan 0.000 0.520 6 L N 2.846 123.669 121.223 -0.668 0.000 2.395 6 L HA 0.071 4.412 4.340 0.002 0.000 0.218 6 L C 0.059 176.825 176.870 -0.173 0.000 1.130 6 L CA 0.460 55.026 54.840 -0.457 0.000 0.826 6 L CB -0.396 41.312 42.059 -0.584 0.000 0.941 6 L HN 0.790 nan 8.230 nan 0.000 0.451 7 H N -3.567 115.375 119.070 -0.213 0.000 2.951 7 H HA 0.386 4.943 4.556 0.002 0.000 0.292 7 H C -0.582 174.622 175.328 -0.207 0.000 1.412 7 H CA -1.671 54.282 56.048 -0.158 0.000 1.206 7 H CB 0.451 30.125 29.762 -0.147 0.000 1.862 7 H HN -0.049 nan 8.280 nan 0.000 0.502 8 R N -0.387 120.120 120.500 0.012 0.000 2.707 8 R HA 0.271 4.612 4.340 0.002 0.000 0.270 8 R C -0.612 175.692 176.300 0.008 0.000 1.083 8 R CA -0.377 55.723 56.100 -0.000 0.000 1.182 8 R CB 0.750 31.117 30.300 0.111 0.000 1.084 8 R HN 0.699 nan 8.270 nan 0.000 0.528 9 W N -0.540 120.892 121.300 0.221 0.000 3.013 9 W HA 0.070 4.730 4.660 0.002 0.000 0.280 9 W C 0.134 176.813 176.519 0.267 0.000 1.249 9 W CA -0.231 57.251 57.345 0.227 0.000 1.577 9 W CB 0.570 30.058 29.460 0.047 0.000 1.057 9 W HN 0.657 nan 8.180 nan 0.000 0.613 10 D N 1.443 122.091 120.400 0.414 0.000 2.896 10 D HA 0.114 4.755 4.640 0.002 0.000 0.240 10 D C -0.220 176.242 176.300 0.269 0.000 1.193 10 D CA 0.365 54.565 54.000 0.333 0.000 0.983 10 D CB -0.577 40.367 40.800 0.241 0.000 1.074 10 D HN 0.089 nan 8.370 nan 0.000 0.496 11 L N 0.460 121.863 121.223 0.299 0.000 2.334 11 L HA 0.432 4.773 4.340 0.002 0.000 0.275 11 L C -2.053 174.932 176.870 0.192 0.000 1.036 11 L CA -2.112 52.837 54.840 0.181 0.000 0.807 11 L CB 1.437 43.556 42.059 0.100 0.000 1.231 11 L HN -0.084 nan 8.230 nan 0.000 0.438 12 P HA 0.167 nan 4.420 nan 0.000 0.272 12 P C -2.208 175.107 177.300 0.025 0.000 1.230 12 P CA -1.304 61.824 63.100 0.046 0.000 0.788 12 P CB 0.087 31.790 31.700 0.005 0.000 0.949 13 P HA -0.216 nan 4.420 nan 0.000 0.216 13 P C 1.179 178.442 177.300 -0.061 0.000 1.154 13 P CA 1.610 64.708 63.100 -0.004 0.000 0.865 13 P CB -0.024 31.652 31.700 -0.040 0.000 0.789 14 E N -0.633 119.538 120.200 -0.049 0.000 2.130 14 E HA -0.205 4.146 4.350 0.002 0.000 0.196 14 E C 2.024 178.586 176.600 -0.063 0.000 0.998 14 E CA 1.134 57.505 56.400 -0.048 0.000 0.806 14 E CB -0.565 29.114 29.700 -0.035 0.000 0.738 14 E HN 0.298 nan 8.360 nan 0.000 0.459 15 E N -0.236 119.923 120.200 -0.068 0.000 2.112 15 E HA -0.014 4.337 4.350 0.002 0.000 0.190 15 E C 2.032 178.549 176.600 -0.138 0.000 0.979 15 E CA 0.887 57.242 56.400 -0.075 0.000 0.814 15 E CB -0.198 29.478 29.700 -0.040 0.000 0.762 15 E HN 0.258 nan 8.360 nan 0.000 0.460 16 A N 1.886 124.553 122.820 -0.255 0.000 1.877 16 A HA -0.171 4.150 4.320 0.002 0.000 0.216 16 A C 2.185 179.611 177.584 -0.264 0.000 1.186 16 A CA 1.090 52.796 52.037 -0.551 0.000 0.620 16 A CB -0.554 17.650 19.000 -1.326 0.000 0.822 16 A HN 0.144 nan 8.150 nan 0.000 0.443 17 I N 0.154 120.627 120.570 -0.163 0.000 2.185 17 I HA -0.297 3.874 4.170 0.002 0.000 0.246 17 I C 2.264 178.354 176.117 -0.046 0.000 1.088 17 I CA 1.942 63.207 61.300 -0.058 0.000 1.347 17 I CB -1.195 36.781 38.000 -0.041 0.000 1.041 17 I HN 0.415 nan 8.210 nan 0.000 0.415 18 K N 0.159 120.519 120.400 -0.066 0.000 2.097 18 K HA -0.115 4.206 4.320 0.002 0.000 0.206 18 K C 2.156 178.712 176.600 -0.075 0.000 1.049 18 K CA 0.950 57.201 56.287 -0.060 0.000 0.933 18 K CB -0.198 32.266 32.500 -0.059 0.000 0.717 18 K HN 0.143 nan 8.250 nan 0.000 0.442 19 V N 1.765 121.623 119.914 -0.093 0.000 2.343 19 V HA -0.278 3.843 4.120 0.002 0.000 0.247 19 V C 2.246 178.265 176.094 -0.125 0.000 1.051 19 V CA 1.692 63.906 62.300 -0.143 0.000 1.036 19 V CB -0.394 31.290 31.823 -0.232 0.000 0.654 19 V HN 0.356 nan 8.190 nan 0.000 0.451 20 Q N -0.258 119.518 119.800 -0.039 0.000 2.061 20 Q HA -0.215 4.126 4.340 0.002 0.000 0.204 20 Q C 2.135 178.085 176.000 -0.083 0.000 0.984 20 Q CA 1.792 57.558 55.803 -0.061 0.000 0.846 20 Q CB -0.232 28.530 28.738 0.039 0.000 0.902 20 Q HN 0.594 nan 8.270 nan 0.000 0.421 21 N N -0.074 118.593 118.700 -0.055 0.000 2.396 21 N HA -0.108 4.633 4.740 0.002 0.000 0.180 21 N C 1.353 176.825 175.510 -0.062 0.000 1.028 21 N CA 0.788 53.809 53.050 -0.048 0.000 0.893 21 N CB 0.132 38.598 38.487 -0.034 0.000 0.967 21 N HN 0.236 nan 8.380 nan 0.000 0.440 22 E N 0.824 120.975 120.200 -0.082 0.000 2.042 22 E HA 0.086 4.437 4.350 0.002 0.000 0.189 22 E C 2.241 178.777 176.600 -0.107 0.000 0.974 22 E CA 0.224 56.573 56.400 -0.085 0.000 0.806 22 E CB -0.427 29.221 29.700 -0.087 0.000 0.769 22 E HN 0.287 nan 8.360 nan 0.000 0.451 23 L N 1.587 122.720 121.223 -0.150 0.000 2.191 23 L HA -0.101 4.240 4.340 0.002 0.000 0.212 23 L C 2.677 179.443 176.870 -0.174 0.000 1.103 23 L CA 0.886 55.613 54.840 -0.188 0.000 0.769 23 L CB -0.562 41.323 42.059 -0.289 0.000 0.908 23 L HN 0.113 nan 8.230 nan 0.000 0.438 24 R N 1.692 122.105 120.500 -0.146 0.000 2.170 24 R HA -0.226 4.115 4.340 0.002 0.000 0.242 24 R C 1.789 178.042 176.300 -0.078 0.000 1.145 24 R CA 1.719 57.753 56.100 -0.110 0.000 0.984 24 R CB -0.198 30.056 30.300 -0.077 0.000 0.869 24 R HN 0.335 nan 8.270 nan 0.000 0.455 25 K N 0.229 120.585 120.400 -0.073 0.000 2.296 25 K HA 0.011 4.332 4.320 0.002 0.000 0.200 25 K C 1.858 178.427 176.600 -0.051 0.000 1.048 25 K CA 0.944 57.202 56.287 -0.049 0.000 0.966 25 K CB 0.190 32.664 32.500 -0.044 0.000 0.754 25 K HN 0.194 nan 8.250 nan 0.000 0.466 26 K N 0.389 120.738 120.400 -0.085 0.000 2.426 26 K HA 0.078 4.399 4.320 0.002 0.000 0.193 26 K C 0.214 176.757 176.600 -0.096 0.000 1.028 26 K CA 0.109 56.339 56.287 -0.094 0.000 1.047 26 K CB 0.309 32.726 32.500 -0.139 0.000 0.821 26 K HN 0.034 nan 8.250 nan 0.000 0.513 27 I N 2.703 123.223 120.570 -0.083 0.000 2.683 27 I HA -0.060 4.111 4.170 0.002 0.000 0.286 27 I C 0.225 176.434 176.117 0.153 0.000 1.175 27 I CA 0.601 61.911 61.300 0.017 0.000 1.429 27 I CB 0.281 38.290 38.000 0.015 0.000 1.371 27 I HN -0.040 nan 8.210 nan 0.000 0.569 28 K N 7.438 128.047 120.400 0.349 0.000 2.292 28 K HA 0.375 4.696 4.320 0.002 0.000 0.270 28 K C -0.257 176.403 176.600 0.100 0.000 1.062 28 K CA -0.459 55.931 56.287 0.173 0.000 0.916 28 K CB 1.024 33.604 32.500 0.134 0.000 1.166 28 K HN 0.456 nan 8.250 nan 0.000 0.458 29 L N 4.056 125.320 121.223 0.069 0.000 2.437 29 L HA 0.063 4.405 4.340 0.002 0.000 0.243 29 L C -0.081 176.806 176.870 0.027 0.000 1.346 29 L CA -0.039 54.828 54.840 0.046 0.000 1.233 29 L CB -0.891 41.191 42.059 0.038 0.000 1.436 29 L HN 0.550 nan 8.230 nan 0.000 0.416 30 T N 0.538 115.102 114.554 0.017 0.000 2.856 30 T HA 0.285 4.636 4.350 0.002 0.000 0.292 30 T C -2.250 172.469 174.700 0.032 0.000 0.980 30 T CA -1.509 60.600 62.100 0.014 0.000 1.091 30 T CB 0.910 69.777 68.868 -0.001 0.000 0.936 30 T HN 0.100 nan 8.240 nan 0.000 0.503 31 P HA 0.073 nan 4.420 nan 0.000 0.266 31 P C -1.175 176.163 177.300 0.063 0.000 1.195 31 P CA -0.279 62.843 63.100 0.035 0.000 0.768 31 P CB 0.180 31.884 31.700 0.007 0.000 0.838 32 Y N 2.657 122.938 120.300 -0.032 0.000 2.434 32 Y HA 0.245 4.796 4.550 0.002 0.000 0.341 32 Y C 0.163 176.046 175.900 -0.029 0.000 0.965 32 Y CA -0.551 57.533 58.100 -0.028 0.000 1.205 32 Y CB 0.551 38.993 38.460 -0.031 0.000 1.121 32 Y HN 0.253 nan 8.280 nan 0.000 0.507 33 E N 3.859 123.818 120.200 -0.401 0.000 2.277 33 E HA 0.557 4.908 4.350 0.002 0.000 0.274 33 E C 0.469 176.866 176.600 -0.338 0.000 1.022 33 E CA 0.562 56.803 56.400 -0.266 0.000 0.853 33 E CB 1.303 30.901 29.700 -0.171 0.000 1.086 33 E HN 0.974 nan 8.360 nan 0.000 0.397 34 G N 2.697 111.432 108.800 -0.107 0.000 2.741 34 G HA2 -0.187 3.774 3.960 0.002 0.000 0.222 34 G HA3 -0.187 3.774 3.960 0.002 0.000 0.222 34 G C -0.811 174.160 174.900 0.119 0.000 1.364 34 G CA -0.634 44.452 45.100 -0.024 0.000 0.866 34 G HN 0.419 nan 8.290 nan 0.000 0.555 35 E N 1.050 121.336 120.200 0.144 0.000 2.231 35 E HA 0.557 4.908 4.350 0.002 0.000 0.277 35 E C -2.040 174.710 176.600 0.249 0.000 0.999 35 E CA -1.583 54.946 56.400 0.216 0.000 0.827 35 E CB 1.256 31.110 29.700 0.256 0.000 1.101 35 E HN 0.406 nan 8.360 nan 0.000 0.393 36 P HA 0.218 nan 4.420 nan 0.000 0.278 36 P C 0.075 177.452 177.300 0.128 0.000 1.238 36 P CA -0.224 63.003 63.100 0.212 0.000 0.794 36 P CB 1.027 32.785 31.700 0.096 0.000 0.955 37 E N 0.331 120.543 120.200 0.020 0.000 2.158 37 E HA -0.059 4.292 4.350 0.002 0.000 0.191 37 E C -0.280 176.012 176.600 -0.514 0.000 0.982 37 E CA 1.104 57.320 56.400 -0.305 0.000 0.823 37 E CB -0.135 29.244 29.700 -0.535 0.000 0.766 37 E HN 0.498 nan 8.360 nan 0.000 0.468 38 Y N -0.352 119.993 120.300 0.076 0.000 2.373 38 Y HA 0.434 4.985 4.550 0.002 0.000 0.336 38 Y C -0.642 175.262 175.900 0.008 0.000 0.979 38 Y CA -1.058 57.064 58.100 0.036 0.000 1.080 38 Y CB 1.802 40.281 38.460 0.032 0.000 1.190 38 Y HN -0.323 nan 8.280 nan 0.000 0.446 39 V N 2.850 122.820 119.914 0.093 0.000 2.531 39 V HA 0.849 4.971 4.120 0.002 0.000 0.301 39 V C -0.433 175.654 176.094 -0.012 0.000 1.034 39 V CA -0.894 61.381 62.300 -0.041 0.000 0.865 39 V CB 1.611 33.240 31.823 -0.323 0.000 0.995 39 V HN 0.883 nan 8.190 nan 0.000 0.424 40 A N 3.254 126.081 122.820 0.011 0.000 2.324 40 A HA 0.941 5.262 4.320 0.002 0.000 0.330 40 A C 0.192 177.742 177.584 -0.056 0.000 1.165 40 A CA -0.160 51.885 52.037 0.014 0.000 0.813 40 A CB 1.533 20.600 19.000 0.111 0.000 1.197 40 A HN 1.132 nan 8.150 nan 0.000 0.484 41 G N 0.069 108.831 108.800 -0.064 0.000 2.495 41 G HA2 0.571 4.532 3.960 0.002 0.000 0.318 41 G HA3 0.571 4.532 3.960 0.002 0.000 0.318 41 G C -1.220 173.621 174.900 -0.097 0.000 1.257 41 G CA -0.425 44.616 45.100 -0.097 0.000 0.962 41 G HN 0.856 nan 8.290 nan 0.000 0.483 42 V N 1.560 121.371 119.914 -0.170 0.000 2.604 42 V HA 0.546 4.667 4.120 0.002 0.000 0.305 42 V C -1.135 174.951 176.094 -0.012 0.000 1.043 42 V CA -0.737 61.498 62.300 -0.109 0.000 0.888 42 V CB 2.015 33.636 31.823 -0.336 0.000 0.995 42 V HN 0.774 nan 8.190 nan 0.000 0.429 43 D N 3.804 124.238 120.400 0.058 0.000 2.696 43 D HA 0.509 5.150 4.640 0.002 0.000 0.251 43 D C -1.049 175.306 176.300 0.093 0.000 1.188 43 D CA -0.272 53.785 54.000 0.096 0.000 0.876 43 D CB 1.512 42.399 40.800 0.144 0.000 1.334 43 D HN 0.430 nan 8.370 nan 0.000 0.540 44 L N 3.297 124.582 121.223 0.104 0.000 2.295 44 L HA 0.449 4.790 4.340 0.002 0.000 0.281 44 L C 0.465 177.372 176.870 0.063 0.000 1.018 44 L CA -0.667 54.198 54.840 0.042 0.000 0.841 44 L CB 1.198 43.309 42.059 0.087 0.000 1.218 44 L HN 0.375 nan 8.230 nan 0.000 0.424 45 S N 1.663 117.305 115.700 -0.097 0.000 2.747 45 S HA 0.759 5.230 4.470 0.002 0.000 0.300 45 S C -0.675 173.704 174.600 -0.369 0.000 1.121 45 S CA -0.608 57.608 58.200 0.026 0.000 0.995 45 S CB 1.587 64.845 63.200 0.097 0.000 1.113 45 S HN 0.313 nan 8.310 nan 0.000 0.547 46 F N 0.501 120.484 119.950 0.055 0.000 2.809 46 F HA 0.405 4.933 4.527 0.002 0.000 0.369 46 F C -2.137 173.683 175.800 0.034 0.000 1.225 46 F CA -1.541 56.485 58.000 0.043 0.000 1.201 46 F CB 1.507 40.533 39.000 0.044 0.000 1.527 46 F HN 0.418 nan 8.300 nan 0.000 0.565 47 P HA -0.025 nan 4.420 nan 0.000 0.220 47 P C 0.680 178.031 177.300 0.084 0.000 1.144 47 P CA 0.983 64.126 63.100 0.072 0.000 0.800 47 P CB 0.387 32.104 31.700 0.028 0.000 0.772 48 G N -2.185 106.683 108.800 0.113 0.000 2.600 48 G HA2 0.272 4.233 3.960 0.002 0.000 0.293 48 G HA3 0.272 4.233 3.960 0.002 0.000 0.293 48 G C 0.077 175.057 174.900 0.133 0.000 1.408 48 G CA -0.612 44.546 45.100 0.098 0.000 0.782 48 G HN -0.312 nan 8.290 nan 0.000 0.482 49 K N -0.217 120.238 120.400 0.092 0.000 2.209 49 K HA -0.036 4.285 4.320 0.002 0.000 0.204 49 K C 0.886 177.560 176.600 0.122 0.000 1.048 49 K CA 1.234 57.575 56.287 0.088 0.000 0.940 49 K CB 0.183 32.710 32.500 0.046 0.000 0.729 49 K HN 0.489 nan 8.250 nan 0.000 0.451 50 E N 0.682 120.948 120.200 0.111 0.000 2.624 50 E HA 0.047 4.398 4.350 0.002 0.000 0.210 50 E C -0.714 175.952 176.600 0.109 0.000 0.997 50 E CA -0.146 56.321 56.400 0.112 0.000 0.999 50 E CB 0.689 30.435 29.700 0.076 0.000 1.040 50 E HN 0.474 nan 8.360 nan 0.000 0.469 51 E N -0.686 119.585 120.200 0.118 0.000 2.256 51 E HA 0.662 5.013 4.350 0.002 0.000 0.268 51 E C -0.308 176.294 176.600 0.003 0.000 0.877 51 E CA -1.263 55.171 56.400 0.056 0.000 0.757 51 E CB 1.648 31.365 29.700 0.028 0.000 1.183 51 E HN 0.028 nan 8.360 nan 0.000 0.418 52 G N 2.003 110.727 108.800 -0.127 0.000 2.432 52 G HA2 0.566 4.527 3.960 0.002 0.000 0.331 52 G HA3 0.566 4.527 3.960 0.002 0.000 0.331 52 G C -1.568 173.156 174.900 -0.293 0.000 1.170 52 G CA -0.883 43.961 45.100 -0.426 0.000 0.943 52 G HN 0.447 nan 8.290 nan 0.000 0.483 53 L N 1.196 122.213 121.223 -0.343 0.000 2.362 53 L HA 0.847 5.188 4.340 0.002 0.000 0.275 53 L C -0.037 176.732 176.870 -0.169 0.000 0.998 53 L CA -0.832 53.900 54.840 -0.181 0.000 0.820 53 L CB 1.756 43.752 42.059 -0.106 0.000 1.270 53 L HN 0.724 nan 8.230 nan 0.000 0.415 54 A N 5.029 127.793 122.820 -0.092 0.000 2.287 54 A HA 0.772 5.093 4.320 0.002 0.000 0.317 54 A C -1.237 176.355 177.584 0.013 0.000 1.220 54 A CA -0.510 51.515 52.037 -0.020 0.000 0.835 54 A CB 1.199 20.206 19.000 0.012 0.000 1.180 54 A HN 0.545 nan 8.150 nan 0.000 0.500 55 V N 4.462 124.404 119.914 0.046 0.000 2.409 55 V HA 0.431 4.552 4.120 0.002 0.000 0.291 55 V C -0.501 175.626 176.094 0.054 0.000 1.020 55 V CA -0.180 62.145 62.300 0.042 0.000 0.848 55 V CB 1.371 33.231 31.823 0.061 0.000 0.990 55 V HN 0.762 nan 8.190 nan 0.000 0.430 56 I N 6.004 126.588 120.570 0.023 0.000 2.406 56 I HA 0.577 4.749 4.170 0.002 0.000 0.290 56 I C -0.331 175.751 176.117 -0.059 0.000 0.999 56 I CA -0.971 60.346 61.300 0.027 0.000 1.124 56 I CB 2.030 40.076 38.000 0.077 0.000 1.289 56 I HN 0.476 nan 8.210 nan 0.000 0.441 57 V N 4.670 124.540 119.914 -0.073 0.000 2.581 57 V HA 0.699 4.820 4.120 0.002 0.000 0.303 57 V C -0.426 175.626 176.094 -0.070 0.000 1.041 57 V CA -0.583 61.636 62.300 -0.135 0.000 0.907 57 V CB 1.829 33.535 31.823 -0.196 0.000 0.994 57 V HN 0.418 nan 8.190 nan 0.000 0.442 58 V N 5.675 125.546 119.914 -0.071 0.000 2.459 58 V HA 0.592 4.713 4.120 0.002 0.000 0.295 58 V C -0.072 176.032 176.094 0.016 0.000 1.029 58 V CA -0.433 61.858 62.300 -0.014 0.000 0.874 58 V CB 1.387 33.190 31.823 -0.034 0.000 0.985 58 V HN 0.861 nan 8.190 nan 0.000 0.438 59 L N 2.746 124.006 121.223 0.062 0.000 2.341 59 L HA 0.623 4.964 4.340 0.002 0.000 0.267 59 L C -0.019 176.908 176.870 0.095 0.000 1.009 59 L CA -0.676 54.212 54.840 0.081 0.000 0.819 59 L CB 2.207 44.333 42.059 0.113 0.000 1.323 59 L HN 0.581 nan 8.230 nan 0.000 0.425 60 E N 0.882 121.108 120.200 0.043 0.000 2.289 60 E HA 0.149 4.500 4.350 0.002 0.000 0.278 60 E C -1.773 174.742 176.600 -0.142 0.000 1.032 60 E CA -0.287 56.076 56.400 -0.062 0.000 0.854 60 E CB 0.942 30.597 29.700 -0.075 0.000 1.046 60 E HN 0.398 nan 8.360 nan 0.000 0.409 61 Y N 5.676 125.787 120.300 -0.316 0.000 2.377 61 Y HA 0.344 4.895 4.550 0.001 0.000 0.339 61 Y C -1.840 173.874 175.900 -0.309 0.000 1.011 61 Y CA -2.181 55.678 58.100 -0.403 0.000 1.093 61 Y CB 1.641 39.916 38.460 -0.308 0.000 1.201 61 Y HN 0.464 nan 8.280 nan 0.000 0.455 62 P HA 0.058 nan 4.420 nan 0.000 0.255 62 P C 0.862 177.538 177.300 -1.040 0.000 1.248 62 P CA 0.636 62.733 63.100 -1.673 0.000 0.807 62 P CB 0.503 31.419 31.700 -1.307 0.000 1.150 63 S N 0.344 115.697 115.700 -0.579 0.000 2.372 63 S HA -0.175 4.296 4.470 0.002 0.000 0.227 63 S C 0.682 175.161 174.600 -0.201 0.000 1.044 63 S CA 1.501 59.517 58.200 -0.307 0.000 1.050 63 S CB -0.951 62.151 63.200 -0.162 0.000 0.901 63 S HN 0.165 nan 8.310 nan 0.000 0.447 64 F N -0.160 119.744 119.950 -0.077 0.000 2.794 64 F HA -0.190 4.338 4.527 0.002 0.000 0.335 64 F C 0.472 176.260 175.800 -0.020 0.000 0.653 64 F CA 0.644 58.623 58.000 -0.034 0.000 1.266 64 F CB -2.104 36.886 39.000 -0.016 0.000 1.666 64 F HN 0.209 nan 8.300 nan 0.000 0.314 65 K N 2.210 122.659 120.400 0.081 0.000 2.451 65 K HA 0.320 4.641 4.320 0.002 0.000 0.280 65 K C 0.294 176.929 176.600 0.059 0.000 1.020 65 K CA -0.186 56.137 56.287 0.060 0.000 1.008 65 K CB 0.348 32.858 32.500 0.016 0.000 0.917 65 K HN 0.336 nan 8.250 nan 0.000 0.478 66 I N 6.410 127.013 120.570 0.056 0.000 2.494 66 I HA -0.122 4.049 4.170 0.002 0.000 0.289 66 I C 0.768 176.887 176.117 0.003 0.000 1.106 66 I CA -0.409 60.901 61.300 0.016 0.000 1.369 66 I CB 0.470 38.467 38.000 -0.005 0.000 1.410 66 I HN 0.753 nan 8.210 nan 0.000 0.523 67 L N 5.648 126.874 121.223 0.005 0.000 2.145 67 L HA 0.185 4.526 4.340 0.002 0.000 0.201 67 L C 0.883 177.729 176.870 -0.041 0.000 1.075 67 L CA 1.355 56.199 54.840 0.007 0.000 0.773 67 L CB -0.561 41.535 42.059 0.060 0.000 0.936 67 L HN 0.594 nan 8.230 nan 0.000 0.451 68 E N -1.305 118.848 120.200 -0.078 0.000 2.343 68 E HA 0.427 4.778 4.350 0.002 0.000 0.278 68 E C -1.751 174.748 176.600 -0.168 0.000 0.910 68 E CA -0.354 55.978 56.400 -0.112 0.000 0.757 68 E CB 2.768 32.400 29.700 -0.114 0.000 1.218 68 E HN -0.220 nan 8.360 nan 0.000 0.435 69 V N 5.237 125.039 119.914 -0.187 0.000 2.531 69 V HA 0.659 4.780 4.120 0.002 0.000 0.301 69 V C -0.964 175.046 176.094 -0.140 0.000 1.034 69 V CA -0.362 61.800 62.300 -0.229 0.000 0.865 69 V CB 1.491 33.057 31.823 -0.428 0.000 0.995 69 V HN 0.516 nan 8.190 nan 0.000 0.424 70 V N 4.115 123.958 119.914 -0.118 0.000 2.864 70 V HA 1.047 5.168 4.120 0.002 0.000 0.314 70 V C -0.394 175.665 176.094 -0.058 0.000 1.073 70 V CA 0.039 62.286 62.300 -0.088 0.000 0.956 70 V CB 1.938 33.696 31.823 -0.108 0.000 1.023 70 V HN 1.272 nan 8.190 nan 0.000 0.435 71 S N 1.761 117.434 115.700 -0.045 0.000 2.588 71 S HA 0.867 5.338 4.470 0.002 0.000 0.275 71 S C -1.010 173.566 174.600 -0.040 0.000 1.130 71 S CA -0.528 57.654 58.200 -0.030 0.000 0.855 71 S CB 2.097 65.292 63.200 -0.008 0.000 1.116 71 S HN 1.475 nan 8.310 nan 0.000 0.472 72 E N 0.408 120.582 120.200 -0.043 0.000 2.321 72 E HA 0.476 4.827 4.350 0.002 0.000 0.281 72 E C -1.288 175.277 176.600 -0.058 0.000 0.910 72 E CA -0.496 55.874 56.400 -0.050 0.000 0.770 72 E CB 1.521 31.185 29.700 -0.059 0.000 1.225 72 E HN 0.710 nan 8.360 nan 0.000 0.417 73 R N 2.151 122.621 120.500 -0.051 0.000 2.598 73 R HA 0.895 5.236 4.340 0.002 0.000 0.279 73 R C -0.135 176.135 176.300 -0.050 0.000 0.984 73 R CA -0.748 55.317 56.100 -0.057 0.000 0.999 73 R CB 1.945 32.221 30.300 -0.040 0.000 1.114 73 R HN 0.627 nan 8.270 nan 0.000 0.493 74 G N 0.372 109.140 108.800 -0.052 0.000 2.466 74 G HA2 0.170 4.131 3.960 0.002 0.000 0.291 74 G HA3 0.170 4.131 3.960 0.002 0.000 0.291 74 G C -1.510 173.381 174.900 -0.016 0.000 1.460 74 G CA -0.944 44.137 45.100 -0.032 0.000 0.791 74 G HN 0.620 nan 8.290 nan 0.000 0.505 75 E N -0.690 119.515 120.200 0.009 0.000 2.349 75 E HA 0.605 4.956 4.350 0.002 0.000 0.262 75 E C -0.661 175.974 176.600 0.058 0.000 1.088 75 E CA -0.659 55.763 56.400 0.037 0.000 0.899 75 E CB 1.553 31.281 29.700 0.046 0.000 1.044 75 E HN 0.179 nan 8.360 nan 0.000 0.420 76 I N 2.748 123.382 120.570 0.107 0.000 2.410 76 I HA 0.083 4.255 4.170 0.002 0.000 0.286 76 I C 0.687 176.901 176.117 0.161 0.000 1.009 76 I CA -0.533 60.867 61.300 0.166 0.000 1.111 76 I CB 0.998 39.173 38.000 0.291 0.000 1.262 76 I HN 0.888 nan 8.210 nan 0.000 0.443 77 T N 2.701 117.358 114.554 0.171 0.000 3.044 77 T HA 0.155 4.506 4.350 0.002 0.000 0.237 77 T C 0.719 175.525 174.700 0.177 0.000 1.001 77 T CA 0.142 62.334 62.100 0.152 0.000 1.160 77 T CB -0.305 68.650 68.868 0.145 0.000 0.889 77 T HN 0.171 nan 8.240 nan 0.000 0.442 78 F N 6.034 126.041 119.950 0.095 0.000 2.602 78 F HA 0.287 4.815 4.527 0.002 0.000 0.385 78 F C -1.943 173.908 175.800 0.085 0.000 1.063 78 F CA -2.147 55.911 58.000 0.097 0.000 1.233 78 F CB 0.429 39.511 39.000 0.137 0.000 1.067 78 F HN 0.073 nan 8.300 nan 0.000 0.564 79 P HA -0.032 nan 4.420 nan 0.000 0.274 79 P C -1.355 176.009 177.300 0.107 0.000 1.237 79 P CA -0.107 62.956 63.100 -0.063 0.000 0.793 79 P CB 0.384 31.972 31.700 -0.187 0.000 0.977 80 Y N 2.309 122.622 120.300 0.021 0.000 2.587 80 Y HA 0.316 4.867 4.550 0.002 0.000 0.344 80 Y C -0.086 175.837 175.900 0.038 0.000 1.061 80 Y CA 0.316 58.436 58.100 0.033 0.000 1.370 80 Y CB -0.324 38.102 38.460 -0.056 0.000 1.163 80 Y HN 0.124 nan 8.280 nan 0.000 0.527 81 I N 9.504 129.947 120.570 -0.211 0.000 2.468 81 I HA 0.304 4.475 4.170 0.002 0.000 0.285 81 I C -2.424 173.580 176.117 -0.188 0.000 1.039 81 I CA -2.424 58.828 61.300 -0.081 0.000 1.074 81 I CB 1.779 39.799 38.000 0.034 0.000 1.228 81 I HN 0.497 nan 8.210 nan 0.000 0.436 82 P HA 0.061 nan 4.420 nan 0.000 0.262 82 P C 0.938 178.200 177.300 -0.063 0.000 1.182 82 P CA 0.812 63.854 63.100 -0.097 0.000 0.761 82 P CB 0.572 32.277 31.700 0.007 0.000 0.795 83 G N 2.277 111.054 108.800 -0.038 0.000 2.176 83 G HA2 -0.244 3.717 3.960 0.002 0.000 0.253 83 G HA3 -0.244 3.717 3.960 0.002 0.000 0.253 83 G C 0.231 175.279 174.900 0.247 0.000 0.979 83 G CA -0.212 44.934 45.100 0.077 0.000 0.641 83 G HN 0.518 nan 8.290 nan 0.000 0.530 84 L N 0.847 122.144 121.223 0.124 0.000 3.289 84 L HA 0.524 4.865 4.340 0.002 0.000 0.291 84 L C 1.964 178.917 176.870 0.138 0.000 1.279 84 L CA 0.034 55.004 54.840 0.217 0.000 1.025 84 L CB 0.158 42.355 42.059 0.230 0.000 1.413 84 L HN 0.265 nan 8.230 nan 0.000 0.593 85 L N -0.645 120.574 121.223 -0.007 0.000 2.141 85 L HA -0.107 4.234 4.340 0.002 0.000 0.209 85 L C 2.499 179.275 176.870 -0.156 0.000 1.094 85 L CA 1.146 55.917 54.840 -0.114 0.000 0.763 85 L CB -0.526 41.449 42.059 -0.139 0.000 0.908 85 L HN 0.419 nan 8.230 nan 0.000 0.437 86 A N 0.298 122.994 122.820 -0.206 0.000 1.986 86 A HA -0.223 4.098 4.320 0.002 0.000 0.220 86 A C 1.866 179.038 177.584 -0.688 0.000 1.171 86 A CA 1.631 53.366 52.037 -0.504 0.000 0.640 86 A CB -0.791 17.826 19.000 -0.639 0.000 0.811 86 A HN 0.377 nan 8.150 nan 0.000 0.451 87 F N -1.148 118.541 119.950 -0.434 0.000 2.802 87 F HA 0.125 4.653 4.527 0.002 0.000 0.300 87 F C 2.259 177.658 175.800 -0.669 0.000 1.168 87 F CA 1.131 58.754 58.000 -0.629 0.000 1.433 87 F CB 0.013 38.294 39.000 -1.198 0.000 1.115 87 F HN 0.255 nan 8.300 nan 0.000 0.582 88 R N 0.357 120.709 120.500 -0.246 0.000 2.167 88 R HA 0.072 4.413 4.340 0.002 0.000 0.195 88 R C 1.570 177.865 176.300 -0.009 0.000 1.027 88 R CA 0.618 56.736 56.100 0.030 0.000 1.114 88 R CB 0.030 30.445 30.300 0.192 0.000 1.075 88 R HN 0.184 nan 8.270 nan 0.000 0.538 89 E N -0.272 119.885 120.200 -0.073 0.000 2.318 89 E HA 0.064 4.415 4.350 0.002 0.000 0.193 89 E C 1.675 178.093 176.600 -0.304 0.000 0.998 89 E CA 0.592 56.959 56.400 -0.055 0.000 0.859 89 E CB 0.256 29.986 29.700 0.051 0.000 0.812 89 E HN 0.502 nan 8.360 nan 0.000 0.492 90 G N 2.782 111.198 108.800 -0.640 0.000 2.453 90 G HA2 -0.201 3.760 3.960 0.002 0.000 0.215 90 G HA3 -0.201 3.760 3.960 0.002 0.000 0.215 90 G C -0.753 173.589 174.900 -0.930 0.000 1.201 90 G CA 0.555 45.071 45.100 -0.972 0.000 0.784 90 G HN 0.189 nan 8.290 nan 0.000 0.545 91 P HA -0.085 nan 4.420 nan 0.000 0.216 91 P C 1.973 179.034 177.300 -0.399 0.000 1.150 91 P CA 0.611 63.215 63.100 -0.826 0.000 0.843 91 P CB -0.039 31.295 31.700 -0.610 0.000 0.787 92 L N -2.293 118.757 121.223 -0.289 0.000 2.179 92 L HA -0.059 4.283 4.340 0.002 0.000 0.208 92 L C 2.139 178.948 176.870 -0.103 0.000 1.096 92 L CA 1.278 56.022 54.840 -0.160 0.000 0.779 92 L CB -0.660 41.317 42.059 -0.137 0.000 0.922 92 L HN -0.033 nan 8.230 nan 0.000 0.443 93 F N 0.449 120.261 119.950 -0.229 0.000 2.146 93 F HA -0.232 4.296 4.527 0.002 0.000 0.298 93 F C 2.101 177.844 175.800 -0.095 0.000 1.096 93 F CA 1.236 59.157 58.000 -0.132 0.000 1.275 93 F CB -0.256 38.667 39.000 -0.128 0.000 1.008 93 F HN -0.045 nan 8.300 nan 0.000 0.480 94 L N 1.132 122.115 121.223 -0.399 0.000 2.079 94 L HA -0.223 4.118 4.340 0.002 0.000 0.210 94 L C 2.333 179.086 176.870 -0.196 0.000 1.081 94 L CA 1.623 56.165 54.840 -0.496 0.000 0.752 94 L CB -1.308 40.353 42.059 -0.662 0.000 0.896 94 L HN 0.183 nan 8.230 nan 0.000 0.433 95 K N -0.694 119.623 120.400 -0.139 0.000 2.062 95 K HA 0.003 4.325 4.320 0.002 0.000 0.205 95 K C 2.111 178.665 176.600 -0.077 0.000 1.051 95 K CA 1.260 57.518 56.287 -0.048 0.000 0.941 95 K CB -0.504 31.967 32.500 -0.049 0.000 0.719 95 K HN 0.255 nan 8.250 nan 0.000 0.440 96 A N 2.198 124.943 122.820 -0.125 0.000 1.908 96 A HA -0.197 4.124 4.320 0.002 0.000 0.218 96 A C 1.997 179.495 177.584 -0.144 0.000 1.181 96 A CA 1.330 53.293 52.037 -0.124 0.000 0.627 96 A CB -1.060 17.881 19.000 -0.099 0.000 0.818 96 A HN 0.611 nan 8.150 nan 0.000 0.445 97 W N 1.805 122.840 121.300 -0.441 0.000 2.335 97 W HA -0.220 4.440 4.660 0.001 0.000 0.311 97 W C 1.909 178.357 176.519 -0.118 0.000 1.213 97 W CA 2.056 59.165 57.345 -0.393 0.000 1.274 97 W CB -0.163 28.911 29.460 -0.644 0.000 1.148 97 W HN 0.710 nan 8.180 nan 0.000 0.498 98 E N 0.418 120.618 120.200 0.001 0.000 2.478 98 E HA -0.153 4.198 4.350 0.002 0.000 0.198 98 E C 1.545 178.015 176.600 -0.217 0.000 1.046 98 E CA 0.726 57.109 56.400 -0.029 0.000 0.870 98 E CB -0.465 29.298 29.700 0.104 0.000 0.818 98 E HN 0.301 nan 8.360 nan 0.000 0.527 99 K N 0.871 121.146 120.400 -0.208 0.000 2.459 99 K HA 0.124 4.445 4.320 0.002 0.000 0.193 99 K C 0.665 177.147 176.600 -0.198 0.000 1.030 99 K CA 0.143 56.312 56.287 -0.197 0.000 1.026 99 K CB 0.157 32.568 32.500 -0.148 0.000 0.809 99 K HN 0.198 nan 8.250 nan 0.000 0.504 100 L N 2.718 123.765 121.223 -0.293 0.000 2.410 100 L HA 0.101 4.442 4.340 0.002 0.000 0.273 100 L C 1.880 178.613 176.870 -0.228 0.000 1.152 100 L CA -0.105 54.540 54.840 -0.324 0.000 0.855 100 L CB 0.747 42.461 42.059 -0.576 0.000 1.129 100 L HN 0.195 nan 8.230 nan 0.000 0.463 101 R N 1.220 121.615 120.500 -0.174 0.000 2.173 101 R HA 0.014 4.355 4.340 0.002 0.000 0.208 101 R C 0.735 176.926 176.300 -0.182 0.000 1.035 101 R CA 0.431 56.453 56.100 -0.131 0.000 1.004 101 R CB 0.042 30.284 30.300 -0.097 0.000 0.917 101 R HN 0.564 nan 8.270 nan 0.000 0.462 102 T N 0.599 115.015 114.554 -0.231 0.000 2.799 102 T HA 0.169 4.520 4.350 0.002 0.000 0.286 102 T C -0.540 173.980 174.700 -0.300 0.000 0.973 102 T CA -0.877 61.049 62.100 -0.290 0.000 1.035 102 T CB 1.436 70.105 68.868 -0.331 0.000 0.932 102 T HN 0.098 nan 8.240 nan 0.000 0.469 103 K N 5.468 125.698 120.400 -0.284 0.000 2.316 103 K HA 0.326 4.647 4.320 0.002 0.000 0.289 103 K C -2.456 174.092 176.600 -0.088 0.000 1.070 103 K CA -1.873 54.325 56.287 -0.147 0.000 0.928 103 K CB 0.620 33.081 32.500 -0.065 0.000 1.039 103 K HN 0.476 nan 8.250 nan 0.000 0.480 104 P HA 0.106 nan 4.420 nan 0.000 0.272 104 P C -0.093 177.345 177.300 0.229 0.000 1.223 104 P CA -0.234 62.973 63.100 0.178 0.000 0.784 104 P CB 0.652 32.500 31.700 0.248 0.000 0.923 105 D N -0.216 120.333 120.400 0.249 0.000 2.333 105 D HA 0.072 4.713 4.640 0.002 0.000 0.208 105 D C 0.097 176.495 176.300 0.163 0.000 0.984 105 D CA 1.029 55.180 54.000 0.250 0.000 0.873 105 D CB 0.426 41.404 40.800 0.296 0.000 0.935 105 D HN 0.083 nan 8.370 nan 0.000 0.521 106 V N 0.578 120.553 119.914 0.102 0.000 2.924 106 V HA 0.253 4.375 4.120 0.002 0.000 0.300 106 V C -0.521 175.621 176.094 0.080 0.000 1.227 106 V CA -0.975 61.341 62.300 0.027 0.000 0.954 106 V CB 2.765 34.531 31.823 -0.094 0.000 1.055 106 V HN -0.323 nan 8.190 nan 0.000 0.429 107 V N 3.711 123.678 119.914 0.088 0.000 2.495 107 V HA 0.602 4.723 4.120 0.002 0.000 0.298 107 V C -0.343 175.729 176.094 -0.037 0.000 1.031 107 V CA -0.672 61.637 62.300 0.016 0.000 0.871 107 V CB 1.992 33.836 31.823 0.034 0.000 0.988 107 V HN 0.645 nan 8.190 nan 0.000 0.432 108 V N 5.397 125.227 119.914 -0.139 0.000 2.398 108 V HA 0.548 4.669 4.120 0.002 0.000 0.286 108 V C -0.544 175.398 176.094 -0.252 0.000 1.026 108 V CA -0.382 61.883 62.300 -0.058 0.000 0.868 108 V CB 1.207 33.056 31.823 0.044 0.000 0.982 108 V HN 0.655 nan 8.190 nan 0.000 0.443 109 F N 1.742 121.669 119.950 -0.038 0.000 2.523 109 F HA 0.473 5.001 4.527 0.002 0.000 0.329 109 F C 0.346 176.126 175.800 -0.034 0.000 1.061 109 F CA -0.797 57.156 58.000 -0.078 0.000 0.967 109 F CB 1.400 40.303 39.000 -0.161 0.000 1.218 109 F HN 0.404 nan 8.300 nan 0.000 0.480 110 D N 1.189 121.690 120.400 0.169 0.000 2.380 110 D HA 0.517 5.159 4.640 0.002 0.000 0.230 110 D C 0.093 176.456 176.300 0.105 0.000 1.154 110 D CA 0.556 54.623 54.000 0.111 0.000 0.859 110 D CB 0.411 41.256 40.800 0.075 0.000 1.045 110 D HN 0.774 nan 8.370 nan 0.000 0.495 111 G N 3.052 111.905 108.800 0.088 0.000 2.320 111 G HA2 0.040 4.001 3.960 0.002 0.000 0.274 111 G HA3 0.040 4.001 3.960 0.002 0.000 0.274 111 G C -1.343 173.590 174.900 0.055 0.000 1.324 111 G CA -0.855 44.278 45.100 0.056 0.000 0.957 111 G HN 0.377 nan 8.290 nan 0.000 0.481 112 Q N -0.112 119.710 119.800 0.037 0.000 2.205 112 Q HA 0.650 4.991 4.340 0.002 0.000 0.249 112 Q C 0.769 176.771 176.000 0.003 0.000 0.948 112 Q CA -0.001 55.835 55.803 0.055 0.000 0.895 112 Q CB 1.532 30.336 28.738 0.109 0.000 1.249 112 Q HN 1.000 nan 8.270 nan 0.000 0.458 113 G N 0.201 109.016 108.800 0.025 0.000 2.583 113 G HA2 0.099 4.060 3.960 0.002 0.000 0.214 113 G HA3 0.099 4.060 3.960 0.002 0.000 0.214 113 G C 0.612 175.517 174.900 0.010 0.000 2.072 113 G CA -0.104 44.988 45.100 -0.013 0.000 0.745 113 G HN 0.438 nan 8.290 nan 0.000 0.762 114 L N 1.508 122.756 121.223 0.043 0.000 2.156 114 L HA 0.412 4.753 4.340 0.002 0.000 0.208 114 L C 2.085 179.033 176.870 0.129 0.000 1.095 114 L CA 1.317 56.196 54.840 0.064 0.000 0.770 114 L CB -0.448 41.648 42.059 0.062 0.000 0.914 114 L HN 0.245 nan 8.230 nan 0.000 0.439 115 A N 0.249 123.161 122.820 0.154 0.000 3.030 115 A HA 0.148 4.469 4.320 0.002 0.000 0.273 115 A C -0.227 177.505 177.584 0.247 0.000 1.841 115 A CA 0.043 52.214 52.037 0.223 0.000 1.479 115 A CB -1.397 17.721 19.000 0.197 0.000 1.048 115 A HN 0.551 nan 8.150 nan 0.000 0.612 116 H N 1.979 121.079 119.070 0.051 0.000 3.038 116 H HA 0.279 4.836 4.556 0.002 0.000 0.362 116 H C -2.517 172.490 175.328 -0.535 0.000 1.167 116 H CA -1.356 54.614 56.048 -0.130 0.000 1.197 116 H CB 2.372 32.083 29.762 -0.086 0.000 1.840 116 H HN 0.170 nan 8.280 nan 0.000 0.540 117 P HA -0.149 nan 4.420 nan 0.000 0.216 117 P C 0.429 177.397 177.300 -0.554 0.000 1.157 117 P CA 1.511 63.888 63.100 -1.205 0.000 0.880 117 P CB 0.258 31.530 31.700 -0.713 0.000 0.791 118 R N -0.657 119.798 120.500 -0.075 0.000 2.609 118 R HA 0.174 4.515 4.340 0.002 0.000 0.326 118 R C 0.059 176.413 176.300 0.091 0.000 1.090 118 R CA -0.343 55.783 56.100 0.044 0.000 1.072 118 R CB 0.059 30.400 30.300 0.068 0.000 1.330 118 R HN -0.020 nan 8.270 nan 0.000 0.572 119 K N 0.780 121.251 120.400 0.119 0.000 3.096 119 K HA -0.182 4.139 4.320 0.002 0.000 0.266 119 K C -0.466 176.097 176.600 -0.063 0.000 1.043 119 K CA 0.592 56.907 56.287 0.046 0.000 0.758 119 K CB -0.872 31.642 32.500 0.023 0.000 1.260 119 K HN 0.289 nan 8.250 nan 0.000 0.481 120 L N -0.019 121.045 121.223 -0.265 0.000 2.399 120 L HA 0.194 4.535 4.340 0.002 0.000 0.266 120 L C 0.593 177.024 176.870 -0.732 0.000 1.516 120 L CA 0.176 54.771 54.840 -0.409 0.000 0.715 120 L CB 0.586 42.453 42.059 -0.319 0.000 0.933 120 L HN 0.327 nan 8.230 nan 0.000 0.524 121 G N 0.241 108.708 108.800 -0.555 0.000 2.716 121 G HA2 0.116 4.078 3.960 0.002 0.000 0.251 121 G HA3 0.116 4.078 3.960 0.002 0.000 0.251 121 G C 1.069 175.803 174.900 -0.277 0.000 1.224 121 G CA -0.042 44.844 45.100 -0.358 0.000 0.891 121 G HN 0.502 nan 8.290 nan 0.000 0.561 122 I N 0.431 120.838 120.570 -0.273 0.000 2.145 122 I HA -0.299 3.872 4.170 0.002 0.000 0.244 122 I C 2.926 178.640 176.117 -0.673 0.000 1.075 122 I CA 2.134 63.171 61.300 -0.438 0.000 1.332 122 I CB -0.135 37.608 38.000 -0.428 0.000 1.033 122 I HN 0.525 nan 8.210 nan 0.000 0.410 123 A N -0.159 122.295 122.820 -0.610 0.000 1.917 123 A HA -0.261 4.060 4.320 0.002 0.000 0.219 123 A C 2.340 179.714 177.584 -0.350 0.000 1.182 123 A CA 2.584 54.257 52.037 -0.608 0.000 0.633 123 A CB -0.908 17.996 19.000 -0.159 0.000 0.819 123 A HN 0.589 nan 8.150 nan 0.000 0.448 124 S N -1.834 113.739 115.700 -0.211 0.000 2.446 124 S HA 0.049 4.520 4.470 0.002 0.000 0.225 124 S C 0.997 175.545 174.600 -0.086 0.000 1.016 124 S CA 0.350 58.490 58.200 -0.099 0.000 0.943 124 S CB -0.375 62.768 63.200 -0.095 0.000 0.786 124 S HN 0.814 nan 8.310 nan 0.000 0.508 128 L N 0.754 122.037 121.223 0.100 0.000 2.156 128 L HA 0.433 4.774 4.340 0.002 0.000 0.208 128 L C 2.301 179.235 176.870 0.108 0.000 1.095 128 L CA 1.291 56.107 54.840 -0.040 0.000 0.770 128 L CB -1.116 40.864 42.059 -0.131 0.000 0.914 128 L HN 0.297 nan 8.230 nan 0.000 0.439 129 F N -0.185 119.787 119.950 0.037 0.000 2.149 129 F HA -0.129 4.399 4.527 0.002 0.000 0.294 129 F C 2.232 178.093 175.800 0.101 0.000 1.095 129 F CA 1.327 59.371 58.000 0.074 0.000 1.276 129 F CB -0.004 39.011 39.000 0.025 0.000 1.023 129 F HN 0.067 nan 8.300 nan 0.000 0.480 130 I N -2.358 118.323 120.570 0.185 0.000 3.603 130 I HA 0.171 4.342 4.170 0.002 0.000 0.297 130 I C 0.389 176.609 176.117 0.172 0.000 1.269 130 I CA 0.177 61.511 61.300 0.057 0.000 1.361 130 I CB -0.356 37.313 38.000 -0.552 0.000 1.063 130 I HN 0.027 nan 8.210 nan 0.000 0.448 131 E N 2.141 122.460 120.200 0.198 0.000 2.210 131 E HA -0.237 4.114 4.350 0.002 0.000 0.201 131 E C -0.410 176.295 176.600 0.175 0.000 1.339 131 E CA 0.996 57.530 56.400 0.223 0.000 0.699 131 E CB -1.312 28.501 29.700 0.189 0.000 1.126 131 E HN 0.856 nan 8.360 nan 0.000 0.355 132 I N -2.942 117.723 120.570 0.157 0.000 2.994 132 I HA 0.740 4.911 4.170 0.002 0.000 0.306 132 I C -2.511 173.665 176.117 0.098 0.000 1.195 132 I CA -3.031 58.354 61.300 0.142 0.000 1.001 132 I CB 2.384 40.519 38.000 0.225 0.000 1.244 132 I HN -0.173 nan 8.210 nan 0.000 0.437 133 P HA 0.123 nan 4.420 nan 0.000 0.262 133 P C -1.007 176.337 177.300 0.074 0.000 1.182 133 P CA 0.305 63.436 63.100 0.051 0.000 0.761 133 P CB 0.322 32.057 31.700 0.058 0.000 0.795 134 T N 1.202 115.810 114.554 0.091 0.000 2.907 134 T HA 0.803 5.154 4.350 0.002 0.000 0.292 134 T C -0.425 174.345 174.700 0.116 0.000 1.043 134 T CA -0.789 61.405 62.100 0.157 0.000 1.003 134 T CB 1.014 70.027 68.868 0.241 0.000 1.084 134 T HN 0.098 nan 8.240 nan 0.000 0.483 135 I N 0.650 121.311 120.570 0.151 0.000 2.785 135 I HA 0.668 4.839 4.170 0.002 0.000 0.302 135 I C 0.377 176.591 176.117 0.162 0.000 1.069 135 I CA -1.262 60.103 61.300 0.108 0.000 1.045 135 I CB 2.551 40.585 38.000 0.056 0.000 1.236 135 I HN 0.962 nan 8.210 nan 0.000 0.429 136 G N 3.729 112.592 108.800 0.105 0.000 2.502 136 G HA2 0.604 4.565 3.960 0.002 0.000 0.311 136 G HA3 0.604 4.565 3.960 0.002 0.000 0.311 136 G C -1.140 173.818 174.900 0.098 0.000 1.270 136 G CA -0.317 44.847 45.100 0.107 0.000 0.948 136 G HN 0.298 nan 8.290 nan 0.000 0.487 137 V N 1.863 121.842 119.914 0.109 0.000 2.378 137 V HA 0.749 4.871 4.120 0.002 0.000 0.288 137 V C 0.278 176.434 176.094 0.105 0.000 1.016 137 V CA -0.709 61.650 62.300 0.098 0.000 0.840 137 V CB 1.117 32.989 31.823 0.083 0.000 0.994 137 V HN 1.034 nan 8.190 nan 0.000 0.431 138 A N 4.253 127.152 122.820 0.131 0.000 2.355 138 A HA 0.665 4.986 4.320 0.002 0.000 0.324 138 A C 0.616 178.295 177.584 0.157 0.000 1.117 138 A CA -0.736 51.370 52.037 0.114 0.000 0.785 138 A CB 1.271 20.316 19.000 0.074 0.000 1.254 138 A HN 0.802 nan 8.150 nan 0.000 0.453 139 K N 0.711 121.170 120.400 0.098 0.000 2.525 139 K HA 0.093 4.414 4.320 0.002 0.000 0.192 139 K C 0.127 176.800 176.600 0.122 0.000 1.029 139 K CA 1.023 57.379 56.287 0.115 0.000 1.029 139 K CB -0.260 32.276 32.500 0.060 0.000 0.814 139 K HN 0.792 nan 8.250 nan 0.000 0.503 140 S N -0.181 115.509 115.700 -0.017 0.000 2.615 140 S HA 0.278 4.749 4.470 0.002 0.000 0.268 140 S C -1.282 172.853 174.600 -0.775 0.000 1.146 140 S CA -1.259 56.745 58.200 -0.327 0.000 0.818 140 S CB 1.799 64.916 63.200 -0.138 0.000 1.111 140 S HN 0.158 nan 8.310 nan 0.000 0.465 141 R N 0.438 120.341 120.500 -0.994 0.000 2.221 141 R HA 0.467 4.808 4.340 0.002 0.000 0.327 141 R C 0.529 176.655 176.300 -0.290 0.000 1.033 141 R CA -0.706 54.876 56.100 -0.864 0.000 0.887 141 R CB 0.820 30.652 30.300 -0.780 0.000 1.057 141 R HN 0.692 nan 8.270 nan 0.000 0.455 142 L N 5.385 126.519 121.223 -0.149 0.000 2.127 142 L HA 0.178 4.519 4.340 0.002 0.000 0.203 142 L C -0.599 176.337 176.870 0.111 0.000 1.080 142 L CA 1.446 56.276 54.840 -0.017 0.000 0.768 142 L CB -0.062 41.993 42.059 -0.006 0.000 0.924 142 L HN 0.655 nan 8.230 nan 0.000 0.444 143 Y N -1.310 118.960 120.300 -0.051 0.000 2.592 143 Y HA 0.523 5.074 4.550 0.002 0.000 0.334 143 Y C -0.148 175.799 175.900 0.080 0.000 1.136 143 Y CA -0.384 57.719 58.100 0.005 0.000 1.042 143 Y CB 1.272 39.720 38.460 -0.020 0.000 1.325 143 Y HN 0.209 nan 8.280 nan 0.000 0.457 144 G N 1.732 110.327 108.800 -0.342 0.000 2.539 144 G HA2 0.341 4.302 3.960 0.002 0.000 0.686 144 G HA3 0.341 4.302 3.960 0.002 0.000 0.686 144 G C -0.995 173.952 174.900 0.077 0.000 1.258 144 G CA -0.557 44.477 45.100 -0.110 0.000 0.846 144 G HN 1.198 nan 8.290 nan 0.000 0.647 145 T N -1.577 113.082 114.554 0.175 0.000 2.918 145 T HA 0.964 5.315 4.350 0.002 0.000 0.286 145 T C -0.271 174.721 174.700 0.487 0.000 1.026 145 T CA 0.093 62.343 62.100 0.251 0.000 1.031 145 T CB 2.170 71.100 68.868 0.102 0.000 1.046 145 T HN 2.116 nan 8.240 nan 0.000 0.479 146 F N -1.511 118.546 119.950 0.178 0.000 2.773 146 F HA 0.795 5.323 4.527 0.002 0.000 0.314 146 F C -0.992 174.882 175.800 0.124 0.000 1.160 146 F CA -1.442 56.681 58.000 0.205 0.000 0.920 146 F CB 1.386 40.502 39.000 0.192 0.000 1.323 146 F HN 0.859 nan 8.300 nan 0.000 0.457 150 E N 0.010 120.189 120.200 -0.035 0.000 2.438 150 E HA 0.000 4.351 4.350 0.002 0.000 0.261 150 E C -0.061 176.537 176.600 -0.004 0.000 1.103 150 E CA -0.000 56.387 56.400 -0.022 0.000 0.959 150 E CB 0.380 30.059 29.700 -0.035 0.000 0.958 150 E HN 0.306 nan 8.360 nan 0.000 0.447 151 D N 1.868 122.270 120.400 0.003 0.000 2.494 151 D HA -0.026 4.615 4.640 0.002 0.000 0.249 151 D C -0.546 175.759 176.300 0.008 0.000 1.223 151 D CA 0.493 54.499 54.000 0.010 0.000 0.865 151 D CB -0.204 40.604 40.800 0.014 0.000 0.974 151 D HN 0.135 nan 8.370 nan 0.000 0.491 152 K N 0.845 121.248 120.400 0.004 0.000 2.244 152 K HA 0.228 4.549 4.320 0.002 0.000 0.260 152 K C -0.012 176.597 176.600 0.014 0.000 0.951 152 K CA -0.925 55.367 56.287 0.007 0.000 0.826 152 K CB 1.482 33.983 32.500 0.002 0.000 1.108 152 K HN 0.004 nan 8.250 nan 0.000 0.433 153 R N 2.648 123.159 120.500 0.019 0.000 2.585 153 R HA -0.006 4.336 4.340 0.002 0.000 0.275 153 R C -0.197 176.125 176.300 0.038 0.000 1.018 153 R CA 0.379 56.495 56.100 0.026 0.000 1.072 153 R CB -0.084 30.231 30.300 0.025 0.000 0.953 153 R HN 0.856 nan 8.270 nan 0.000 0.419 154 C N 1.576 120.905 119.300 0.048 0.000 5.102 154 C HA -0.178 4.284 4.460 0.002 0.000 0.236 154 C C 0.379 175.456 174.990 0.145 0.000 1.316 154 C CA 0.916 59.982 59.018 0.081 0.000 1.394 154 C CB -2.390 25.392 27.740 0.071 0.000 1.902 154 C HN 0.962 nan 8.230 nan 0.000 0.644 155 S N 1.562 117.313 115.700 0.084 0.000 2.562 155 S HA 0.456 4.927 4.470 0.002 0.000 0.281 155 S C -0.143 174.514 174.600 0.094 0.000 1.333 155 S CA 0.689 58.911 58.200 0.037 0.000 1.052 155 S CB 0.414 63.597 63.200 -0.028 0.000 0.884 155 S HN 0.753 nan 8.310 nan 0.000 0.506 156 W N 0.409 121.647 121.300 -0.103 0.000 3.075 156 W HA 0.707 5.368 4.660 0.001 0.000 0.334 156 W C -1.315 175.111 176.519 -0.155 0.000 1.243 156 W CA -1.114 56.138 57.345 -0.154 0.000 1.170 156 W CB 0.620 29.961 29.460 -0.200 0.000 1.452 156 W HN 0.637 nan 8.180 nan 0.000 0.572 157 S N -0.164 115.535 115.700 -0.002 0.000 2.579 157 S HA 0.537 5.008 4.470 0.002 0.000 0.272 157 S C -1.447 173.225 174.600 0.120 0.000 1.141 157 S CA -0.853 57.264 58.200 -0.139 0.000 0.843 157 S CB 2.020 65.198 63.200 -0.038 0.000 1.122 157 S HN 0.416 nan 8.310 nan 0.000 0.468 158 Y N 0.669 121.096 120.300 0.212 0.000 2.480 158 Y HA 0.381 4.932 4.550 0.001 0.000 0.338 158 Y C 0.337 176.171 175.900 -0.110 0.000 1.220 158 Y CA -0.424 57.672 58.100 -0.007 0.000 1.430 158 Y CB 0.471 38.742 38.460 -0.314 0.000 1.311 158 Y HN 0.547 nan 8.280 nan 0.000 0.575 159 L N 4.084 125.325 121.223 0.030 0.000 2.307 159 L HA 0.418 4.759 4.340 0.002 0.000 0.282 159 L C -1.523 175.301 176.870 -0.076 0.000 1.051 159 L CA -0.843 54.047 54.840 0.083 0.000 0.804 159 L CB 0.189 42.316 42.059 0.114 0.000 1.197 159 L HN 0.447 nan 8.230 nan 0.000 0.431 160 Y N 1.816 122.232 120.300 0.192 0.000 2.499 160 Y HA 0.403 4.954 4.550 0.002 0.000 0.347 160 Y C -0.609 175.334 175.900 0.073 0.000 0.987 160 Y CA -0.927 57.248 58.100 0.125 0.000 1.044 160 Y CB 1.768 40.290 38.460 0.104 0.000 1.245 160 Y HN 0.530 nan 8.280 nan 0.000 0.461 161 D N 1.500 122.048 120.400 0.246 0.000 2.477 161 D HA 0.445 5.086 4.640 0.002 0.000 0.239 161 D C 0.688 177.074 176.300 0.143 0.000 1.102 161 D CA 0.881 54.969 54.000 0.148 0.000 0.901 161 D CB 0.312 41.256 40.800 0.239 0.000 1.026 161 D HN 0.828 nan 8.370 nan 0.000 0.515 162 G N 4.577 113.430 108.800 0.088 0.000 2.574 162 G HA2 -0.372 3.589 3.960 0.002 0.000 0.301 162 G HA3 -0.372 3.589 3.960 0.002 0.000 0.301 162 G C 0.877 175.806 174.900 0.049 0.000 1.166 162 G CA 0.604 45.731 45.100 0.045 0.000 0.971 162 G HN 0.589 nan 8.290 nan 0.000 0.542 163 E N 1.178 121.415 120.200 0.062 0.000 2.447 163 E HA 0.222 4.574 4.350 0.002 0.000 0.195 163 E C 1.017 177.728 176.600 0.184 0.000 1.028 163 E CA 0.606 57.051 56.400 0.075 0.000 0.876 163 E CB 0.273 29.994 29.700 0.035 0.000 0.885 163 E HN 0.631 nan 8.360 nan 0.000 0.500 164 E N 1.917 122.229 120.200 0.186 0.000 2.259 164 E HA 0.151 4.502 4.350 0.002 0.000 0.281 164 E C -0.415 176.293 176.600 0.180 0.000 1.037 164 E CA -0.404 56.088 56.400 0.154 0.000 0.854 164 E CB 0.749 30.520 29.700 0.119 0.000 1.051 164 E HN 0.181 nan 8.360 nan 0.000 0.409 165 I N 7.309 127.901 120.570 0.037 0.000 2.436 165 I HA 0.038 4.210 4.170 0.002 0.000 0.289 165 I C 1.141 177.225 176.117 -0.054 0.000 1.083 165 I CA 0.208 61.405 61.300 -0.171 0.000 1.372 165 I CB 0.323 38.094 38.000 -0.382 0.000 1.408 165 I HN 0.638 nan 8.210 nan 0.000 0.516 166 I N 2.375 122.940 120.570 -0.009 0.000 4.154 166 I HA 0.597 4.768 4.170 0.002 0.000 0.334 166 I C 0.635 176.795 176.117 0.072 0.000 1.371 166 I CA -0.166 61.174 61.300 0.067 0.000 1.110 166 I CB 0.631 38.720 38.000 0.148 0.000 1.085 166 I HN 0.649 nan 8.210 nan 0.000 0.398 167 G N 1.113 109.945 108.800 0.055 0.000 2.367 167 G HA2 0.377 4.338 3.960 0.002 0.000 0.272 167 G HA3 0.377 4.338 3.960 0.002 0.000 0.272 167 G C -1.530 173.423 174.900 0.087 0.000 1.271 167 G CA -0.089 45.053 45.100 0.070 0.000 0.893 167 G HN 0.561 nan 8.290 nan 0.000 0.485 168 C N -1.639 117.679 119.300 0.031 0.000 3.239 168 C HA 0.865 5.326 4.460 0.002 0.000 0.317 168 C C -0.710 174.182 174.990 -0.164 0.000 1.310 168 C CA -0.913 58.101 59.018 -0.007 0.000 1.371 168 C CB 1.113 28.836 27.740 -0.029 0.000 1.714 168 C HN 1.113 nan 8.230 nan 0.000 0.473 169 V N 2.102 121.870 119.914 -0.244 0.000 2.417 169 V HA 0.593 4.714 4.120 0.002 0.000 0.291 169 V C -0.232 175.699 176.094 -0.272 0.000 1.024 169 V CA -0.251 61.704 62.300 -0.575 0.000 0.861 169 V CB 1.370 32.664 31.823 -0.882 0.000 0.985 169 V HN 0.809 nan 8.190 nan 0.000 0.436 170 I N 4.218 124.627 120.570 -0.269 0.000 2.447 170 I HA 0.467 4.638 4.170 0.002 0.000 0.287 170 I C 0.047 176.113 176.117 -0.086 0.000 1.023 170 I CA -0.835 60.410 61.300 -0.091 0.000 1.083 170 I CB 2.065 40.024 38.000 -0.068 0.000 1.245 170 I HN 0.505 nan 8.210 nan 0.000 0.434 171 R N 3.676 124.158 120.500 -0.029 0.000 2.609 171 R HA 0.095 4.437 4.340 0.002 0.000 0.271 171 R C 0.958 177.260 176.300 0.003 0.000 1.403 171 R CA 0.277 56.369 56.100 -0.013 0.000 1.138 171 R CB 0.078 30.379 30.300 0.002 0.000 1.142 171 R HN 0.741 nan 8.270 nan 0.000 0.559 172 T N 1.454 116.005 114.554 -0.005 0.000 2.894 172 T HA 0.053 4.404 4.350 0.002 0.000 0.258 172 T C 0.177 174.886 174.700 0.013 0.000 1.043 172 T CA 0.796 62.899 62.100 0.005 0.000 1.141 172 T CB 0.076 68.944 68.868 -0.001 0.000 0.873 172 T HN 0.371 nan 8.240 nan 0.000 0.449 173 K N 1.955 122.363 120.400 0.014 0.000 2.274 173 K HA 0.273 4.594 4.320 0.002 0.000 0.262 173 K C -0.809 175.803 176.600 0.018 0.000 0.961 173 K CA -0.496 55.801 56.287 0.018 0.000 0.833 173 K CB 1.133 33.645 32.500 0.019 0.000 1.102 173 K HN 0.357 nan 8.250 nan 0.000 0.436 174 E N 1.664 121.875 120.200 0.018 0.000 2.384 174 E HA 0.082 4.433 4.350 0.002 0.000 0.266 174 E C 0.698 177.310 176.600 0.019 0.000 1.012 174 E CA 0.592 57.003 56.400 0.018 0.000 0.901 174 E CB 0.613 30.323 29.700 0.016 0.000 0.967 174 E HN 0.957 nan 8.360 nan 0.000 0.435 175 G N 2.579 111.392 108.800 0.021 0.000 2.205 175 G HA2 -0.285 3.676 3.960 0.002 0.000 0.261 175 G HA3 -0.285 3.676 3.960 0.002 0.000 0.261 175 G C 0.298 175.215 174.900 0.028 0.000 0.980 175 G CA 0.338 45.452 45.100 0.023 0.000 0.632 175 G HN 0.472 nan 8.290 nan 0.000 0.533 176 S N 0.022 115.740 115.700 0.030 0.000 2.664 176 S HA 0.825 5.296 4.470 0.002 0.000 0.304 176 S C 0.623 175.250 174.600 0.046 0.000 1.099 176 S CA 0.030 58.252 58.200 0.037 0.000 1.003 176 S CB 1.804 65.024 63.200 0.033 0.000 1.092 176 S HN 1.570 nan 8.310 nan 0.000 0.525 177 A N 2.374 125.232 122.820 0.063 0.000 2.466 177 A HA 0.491 4.812 4.320 0.002 0.000 0.238 177 A C -2.409 175.211 177.584 0.061 0.000 1.074 177 A CA -0.739 51.351 52.037 0.089 0.000 0.774 177 A CB -0.779 18.297 19.000 0.128 0.000 1.015 177 A HN 0.473 nan 8.150 nan 0.000 0.498 178 P HA 0.446 nan 4.420 nan 0.000 0.279 178 P C -0.305 176.941 177.300 -0.090 0.000 1.282 178 P CA -0.393 62.656 63.100 -0.085 0.000 0.788 178 P CB 0.363 31.931 31.700 -0.220 0.000 1.139 179 I N -3.559 116.920 120.570 -0.153 0.000 2.822 179 I HA 0.577 4.748 4.170 0.002 0.000 0.312 179 I C -0.884 175.079 176.117 -0.257 0.000 1.011 179 I CA -0.968 60.308 61.300 -0.041 0.000 1.105 179 I CB 1.112 39.123 38.000 0.017 0.000 1.291 179 I HN 0.027 nan 8.210 nan 0.000 0.474 180 F N 3.335 123.247 119.950 -0.062 0.000 2.402 180 F HA 0.566 5.095 4.527 0.002 0.000 0.355 180 F C -0.292 175.484 175.800 -0.038 0.000 1.123 180 F CA -0.817 57.134 58.000 -0.081 0.000 1.021 180 F CB 1.916 40.864 39.000 -0.088 0.000 1.160 180 F HN 0.133 nan 8.300 nan 0.000 0.451 181 V N 2.322 122.267 119.914 0.052 0.000 2.513 181 V HA 0.630 4.751 4.120 0.002 0.000 0.299 181 V C -0.373 175.746 176.094 0.043 0.000 1.035 181 V CA -0.568 61.749 62.300 0.030 0.000 0.889 181 V CB 1.823 33.622 31.823 -0.040 0.000 0.988 181 V HN 0.721 nan 8.190 nan 0.000 0.440 182 S N 5.136 120.865 115.700 0.048 0.000 2.614 182 S HA 0.569 5.040 4.470 0.002 0.000 0.275 182 S C -2.957 171.667 174.600 0.040 0.000 1.161 182 S CA -1.061 57.172 58.200 0.056 0.000 0.969 182 S CB 2.354 65.603 63.200 0.081 0.000 1.059 182 S HN 0.592 nan 8.310 nan 0.000 0.482 183 P HA 0.240 nan 4.420 nan 0.000 0.271 183 P C 0.474 177.796 177.300 0.037 0.000 1.216 183 P CA 0.014 63.130 63.100 0.028 0.000 0.771 183 P CB 0.741 32.457 31.700 0.026 0.000 0.864 184 G N 2.230 111.057 108.800 0.045 0.000 3.142 184 G HA2 0.064 4.025 3.960 0.002 0.000 0.178 184 G HA3 0.064 4.025 3.960 0.002 0.000 0.178 184 G C -0.488 174.474 174.900 0.103 0.000 1.941 184 G CA 0.503 45.631 45.100 0.047 0.000 0.902 184 G HN 0.615 nan 8.290 nan 0.000 0.517 185 H N -0.805 118.266 119.070 0.003 0.000 2.533 185 H HA 0.642 5.199 4.556 0.002 0.000 0.343 185 H C 0.588 175.942 175.328 0.044 0.000 1.160 185 H CA -0.786 55.271 56.048 0.016 0.000 1.218 185 H CB 0.561 30.331 29.762 0.013 0.000 1.566 185 H HN 0.429 nan 8.280 nan 0.000 0.522 189 V N 0.291 120.206 119.914 0.002 0.000 2.307 189 V HA -0.153 3.968 4.120 0.002 0.000 0.245 189 V C 2.177 178.258 176.094 -0.023 0.000 1.045 189 V CA 1.934 64.237 62.300 0.005 0.000 1.024 189 V CB -0.738 31.107 31.823 0.036 0.000 0.651 189 V HN 0.553 nan 8.190 nan 0.000 0.449 190 E N 0.721 120.913 120.200 -0.013 0.000 2.070 190 E HA -0.190 4.161 4.350 0.002 0.000 0.197 190 E C 2.464 179.010 176.600 -0.090 0.000 1.004 190 E CA 1.923 58.290 56.400 -0.055 0.000 0.805 190 E CB -0.556 29.132 29.700 -0.021 0.000 0.744 190 E HN 0.599 nan 8.360 nan 0.000 0.451 191 S N 0.846 116.516 115.700 -0.049 0.000 2.371 191 S HA -0.106 4.365 4.470 0.002 0.000 0.224 191 S C 2.172 176.701 174.600 -0.118 0.000 1.029 191 S CA 1.226 59.399 58.200 -0.045 0.000 0.978 191 S CB -0.213 63.015 63.200 0.047 0.000 0.833 191 S HN 0.412 nan 8.310 nan 0.000 0.466 192 S N 2.208 117.842 115.700 -0.110 0.000 2.382 192 S HA -0.099 4.372 4.470 0.002 0.000 0.228 192 S C 1.762 176.245 174.600 -0.195 0.000 1.027 192 S CA 1.164 59.278 58.200 -0.144 0.000 0.991 192 S CB -0.388 62.765 63.200 -0.079 0.000 0.823 192 S HN 0.466 nan 8.310 nan 0.000 0.469 193 K N 1.582 121.857 120.400 -0.209 0.000 2.009 193 K HA -0.141 4.180 4.320 0.002 0.000 0.210 193 K C 2.620 179.038 176.600 -0.303 0.000 1.049 193 K CA 1.372 57.482 56.287 -0.294 0.000 0.929 193 K CB -0.269 31.969 32.500 -0.438 0.000 0.714 193 K HN 0.416 nan 8.250 nan 0.000 0.440 194 R N 0.670 121.007 120.500 -0.272 0.000 2.080 194 R HA -0.137 4.205 4.340 0.002 0.000 0.236 194 R C 2.416 178.524 176.300 -0.321 0.000 1.137 194 R CA 1.653 57.607 56.100 -0.243 0.000 0.943 194 R CB -0.334 29.865 30.300 -0.169 0.000 0.846 194 R HN 0.225 nan 8.270 nan 0.000 0.431 195 L N 0.487 121.448 121.223 -0.437 0.000 1.994 195 L HA -0.200 4.141 4.340 0.002 0.000 0.208 195 L C 2.486 178.674 176.870 -1.138 0.000 1.071 195 L CA 0.852 55.170 54.840 -0.870 0.000 0.745 195 L CB -0.458 41.090 42.059 -0.851 0.000 0.892 195 L HN 0.260 nan 8.230 nan 0.000 0.431 196 I N 0.150 120.342 120.570 -0.631 0.000 2.335 196 I HA -0.279 3.892 4.170 0.002 0.000 0.251 196 I C 2.481 178.489 176.117 -0.181 0.000 1.129 196 I CA 1.531 62.639 61.300 -0.321 0.000 1.402 196 I CB -1.003 36.910 38.000 -0.145 0.000 1.069 196 I HN 0.320 nan 8.210 nan 0.000 0.424 197 K N 0.701 120.979 120.400 -0.203 0.000 2.025 197 K HA -0.060 4.262 4.320 0.002 0.000 0.207 197 K C 2.197 178.788 176.600 -0.014 0.000 1.049 197 K CA 1.396 57.625 56.287 -0.097 0.000 0.933 197 K CB -0.169 32.259 32.500 -0.120 0.000 0.714 197 K HN 0.255 nan 8.250 nan 0.000 0.438 198 A N 0.959 123.741 122.820 -0.062 0.000 1.986 198 A HA -0.157 4.164 4.320 0.002 0.000 0.220 198 A C 1.614 179.495 177.584 0.495 0.000 1.171 198 A CA 1.430 53.553 52.037 0.144 0.000 0.640 198 A CB -0.506 18.532 19.000 0.064 0.000 0.811 198 A HN 0.195 nan 8.150 nan 0.000 0.451 199 F N 0.278 120.367 119.950 0.231 0.000 2.789 199 F HA 0.141 4.669 4.527 0.002 0.000 0.300 199 F C 0.602 176.431 175.800 0.047 0.000 1.132 199 F CA -0.037 58.151 58.000 0.312 0.000 1.404 199 F CB -0.917 38.177 39.000 0.156 0.000 1.114 199 F HN -0.090 nan 8.300 nan 0.000 0.584 200 T N 3.121 117.802 114.554 0.211 0.000 2.749 200 T HA 0.401 4.752 4.350 0.002 0.000 0.287 200 T C -0.065 174.675 174.700 0.065 0.000 0.970 200 T CA -0.491 61.653 62.100 0.074 0.000 0.980 200 T CB 1.500 70.397 68.868 0.049 0.000 0.924 200 T HN -0.321 nan 8.240 nan 0.000 0.456 201 L N 5.341 126.566 121.223 0.003 0.000 2.397 201 L HA 0.349 4.690 4.340 0.002 0.000 0.271 201 L C -1.964 174.922 176.870 0.026 0.000 1.148 201 L CA -2.449 52.404 54.840 0.023 0.000 0.825 201 L CB -0.416 41.633 42.059 -0.016 0.000 1.117 201 L HN 0.384 nan 8.230 nan 0.000 0.456 202 P HA 0.126 nan 4.420 nan 0.000 0.263 202 P C 0.767 178.080 177.300 0.022 0.000 1.175 202 P CA 1.082 64.201 63.100 0.031 0.000 0.761 202 P CB 0.486 32.206 31.700 0.034 0.000 0.794 203 G N 2.347 111.159 108.800 0.020 0.000 2.234 203 G HA2 -0.269 3.692 3.960 0.002 0.000 0.260 203 G HA3 -0.269 3.692 3.960 0.002 0.000 0.260 203 G C 0.216 175.124 174.900 0.014 0.000 0.987 203 G CA -0.282 44.828 45.100 0.017 0.000 0.625 203 G HN 0.573 nan 8.290 nan 0.000 0.532 204 R N -0.071 120.436 120.500 0.012 0.000 2.407 204 R HA 0.556 4.898 4.340 0.002 0.000 0.303 204 R C 1.255 177.562 176.300 0.011 0.000 0.981 204 R CA -0.437 55.667 56.100 0.007 0.000 0.905 204 R CB 1.275 31.571 30.300 -0.007 0.000 1.099 204 R HN 0.245 nan 8.270 nan 0.000 0.459 205 R N 2.059 122.567 120.500 0.014 0.000 2.127 205 R HA 0.095 4.436 4.340 0.002 0.000 0.217 205 R C 0.261 176.571 176.300 0.017 0.000 1.074 205 R CA 0.928 57.039 56.100 0.017 0.000 0.991 205 R CB 0.472 30.786 30.300 0.023 0.000 0.895 205 R HN 0.366 nan 8.270 nan 0.000 0.450 206 I N 3.251 123.829 120.570 0.014 0.000 2.412 206 I HA 0.355 4.526 4.170 0.002 0.000 0.296 206 I C -2.189 173.931 176.117 0.005 0.000 0.987 206 I CA -3.417 57.894 61.300 0.017 0.000 1.180 206 I CB 1.216 39.227 38.000 0.019 0.000 1.340 206 I HN 0.007 nan 8.210 nan 0.000 0.455 207 P HA 0.057 nan 4.420 nan 0.000 0.269 207 P C 0.492 177.761 177.300 -0.052 0.000 1.217 207 P CA -0.101 63.017 63.100 0.031 0.000 0.783 207 P CB 1.222 32.997 31.700 0.125 0.000 0.898 208 E N 1.931 122.010 120.200 -0.201 0.000 2.058 208 E HA -0.137 4.214 4.350 0.002 0.000 0.194 208 E C -0.711 175.782 176.600 -0.178 0.000 0.997 208 E CA 1.901 58.089 56.400 -0.354 0.000 0.801 208 E CB -2.214 26.881 29.700 -1.008 0.000 0.746 208 E HN 0.463 nan 8.360 nan 0.000 0.450 209 P HA -0.148 nan 4.420 nan 0.000 0.214 209 P C 1.633 178.912 177.300 -0.035 0.000 1.163 209 P CA 2.606 65.660 63.100 -0.077 0.000 0.889 209 P CB -0.364 31.282 31.700 -0.090 0.000 0.790 210 T N -3.219 111.328 114.554 -0.013 0.000 2.904 210 T HA -0.030 4.321 4.350 0.002 0.000 0.267 210 T C 1.948 176.676 174.700 0.048 0.000 1.059 210 T CA 0.566 62.674 62.100 0.013 0.000 1.137 210 T CB -0.538 68.343 68.868 0.022 0.000 0.879 210 T HN -0.007 nan 8.240 nan 0.000 0.467 211 R N 0.647 121.164 120.500 0.029 0.000 2.073 211 R HA 0.080 4.421 4.340 0.002 0.000 0.234 211 R C 2.480 178.833 176.300 0.089 0.000 1.134 211 R CA 1.241 57.375 56.100 0.056 0.000 0.952 211 R CB -0.526 29.777 30.300 0.004 0.000 0.850 211 R HN 0.401 nan 8.270 nan 0.000 0.433 212 L N -0.069 121.188 121.223 0.056 0.000 2.083 212 L HA -0.137 4.204 4.340 0.002 0.000 0.209 212 L C 2.613 179.591 176.870 0.179 0.000 1.083 212 L CA 1.169 56.075 54.840 0.109 0.000 0.752 212 L CB -0.433 41.672 42.059 0.077 0.000 0.899 212 L HN 0.293 nan 8.230 nan 0.000 0.433 213 A N -0.694 122.197 122.820 0.119 0.000 1.933 213 A HA -0.296 4.026 4.320 0.002 0.000 0.218 213 A C 2.102 179.798 177.584 0.188 0.000 1.175 213 A CA 1.887 54.001 52.037 0.128 0.000 0.628 213 A CB -0.754 18.286 19.000 0.067 0.000 0.814 213 A HN 0.501 nan 8.150 nan 0.000 0.444 214 H N -0.346 118.771 119.070 0.078 0.000 2.462 214 H HA -0.015 4.542 4.556 0.002 0.000 0.292 214 H C 1.680 177.045 175.328 0.063 0.000 1.049 214 H CA 1.248 57.336 56.048 0.066 0.000 1.334 214 H CB -0.064 29.727 29.762 0.048 0.000 1.404 214 H HN 0.319 nan 8.280 nan 0.000 0.544 215 I N 0.059 120.638 120.570 0.016 0.000 2.163 215 I HA -0.318 3.853 4.170 0.002 0.000 0.243 215 I C 1.733 177.756 176.117 -0.157 0.000 1.085 215 I CA 1.413 62.659 61.300 -0.090 0.000 1.347 215 I CB -1.498 36.492 38.000 -0.017 0.000 1.044 215 I HN 0.340 nan 8.210 nan 0.000 0.408 216 Y N 1.360 121.618 120.300 -0.070 0.000 2.242 216 Y HA -0.210 4.341 4.550 0.002 0.000 0.291 216 Y C 2.779 178.638 175.900 -0.069 0.000 1.137 216 Y CA 1.880 59.947 58.100 -0.055 0.000 1.181 216 Y CB -0.753 37.690 38.460 -0.028 0.000 0.989 216 Y HN 0.153 nan 8.280 nan 0.000 0.527 217 T N -0.294 114.290 114.554 0.050 0.000 2.720 217 T HA -0.246 4.105 4.350 0.002 0.000 0.268 217 T C 1.724 176.371 174.700 -0.089 0.000 1.037 217 T CA 1.655 63.754 62.100 -0.001 0.000 1.144 217 T CB -0.261 68.632 68.868 0.042 0.000 0.864 217 T HN 0.433 nan 8.240 nan 0.000 0.444 218 Q N 0.232 119.906 119.800 -0.209 0.000 2.119 218 Q HA 0.036 4.377 4.340 0.002 0.000 0.201 218 Q C 2.610 178.519 176.000 -0.151 0.000 0.972 218 Q CA 0.808 56.486 55.803 -0.207 0.000 0.847 218 Q CB -0.104 28.457 28.738 -0.294 0.000 0.903 218 Q HN 0.406 nan 8.270 nan 0.000 0.433 219 R N 0.470 120.860 120.500 -0.183 0.000 2.152 219 R HA -0.069 4.272 4.340 0.002 0.000 0.232 219 R C 0.805 177.044 176.300 -0.102 0.000 1.117 219 R CA 0.680 56.671 56.100 -0.181 0.000 0.981 219 R CB -0.142 29.967 30.300 -0.318 0.000 0.870 219 R HN 0.236 nan 8.270 nan 0.000 0.451 220 L N 2.618 123.802 121.223 -0.065 0.000 2.672 220 L HA 0.092 4.433 4.340 0.002 0.000 0.238 220 L C -0.008 176.842 176.870 -0.034 0.000 1.392 220 L CA -0.399 54.422 54.840 -0.032 0.000 1.238 220 L CB -0.426 41.629 42.059 -0.006 0.000 1.548 220 L HN -0.102 nan 8.230 nan 0.000 0.423 221 K N 0.000 120.374 120.400 -0.043 0.000 2.780 221 K HA 0.000 4.321 4.320 0.002 0.000 0.191 221 K CA 0.000 56.266 56.287 -0.035 0.000 0.838 221 K CB 0.000 32.480 32.500 -0.033 0.000 1.064 221 K HN 0.000 nan 8.250 nan 0.000 0.543