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 2voo_1_A DATA FIRST_RESID 10 DATA SEQUENCE MAALEAKICH QIEYYFGDFN LPRDKFLKEQ IKLDEGWVPL EIMIKFNRLN DATA SEQUENCE RLTTDFNVIV EALSKSKAEL MEISEDKTKI RRSPSKPLPE VTDEYKNDVK DATA SEQUENCE NRSVYIKGFP TDATLDDIKE WLEDKGQVLN IQMRRTLHKA FKGSIFVVFD DATA SEQUENCE SIESAKKFVE TPGQKYKETD LLILFKDDY 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 10 M HA 0.000 nan 4.480 nan 0.000 0.227 10 M C 0.000 176.292 176.300 -0.014 0.000 1.140 10 M CA 0.000 55.296 55.300 -0.007 0.000 0.988 10 M CB 0.000 32.597 32.600 -0.005 0.000 1.302 11 A N 0.785 123.596 122.820 -0.015 0.000 1.908 11 A HA 0.183 4.504 4.320 0.001 0.000 0.218 11 A C 2.146 179.710 177.584 -0.034 0.000 1.181 11 A CA 2.815 54.838 52.037 -0.024 0.000 0.627 11 A CB -1.264 17.726 19.000 -0.018 0.000 0.818 11 A HN 0.802 nan 8.150 nan 0.000 0.445 12 A N -0.562 122.244 122.820 -0.024 0.000 1.865 12 A HA -0.073 4.248 4.320 0.001 0.000 0.217 12 A C 2.158 179.721 177.584 -0.034 0.000 1.191 12 A CA 1.831 53.854 52.037 -0.025 0.000 0.623 12 A CB -0.709 18.284 19.000 -0.011 0.000 0.826 12 A HN 0.755 nan 8.150 nan 0.000 0.444 13 L N 0.146 121.354 121.223 -0.024 0.000 2.083 13 L HA -0.153 4.188 4.340 0.001 0.000 0.209 13 L C 2.172 179.019 176.870 -0.038 0.000 1.083 13 L CA 2.402 57.229 54.840 -0.022 0.000 0.752 13 L CB -0.658 41.396 42.059 -0.008 0.000 0.899 13 L HN 0.539 nan 8.230 nan 0.000 0.433 14 E N -0.528 119.646 120.200 -0.044 0.000 2.110 14 E HA -0.197 4.154 4.350 0.001 0.000 0.193 14 E C 2.179 178.709 176.600 -0.117 0.000 0.988 14 E CA 1.057 57.422 56.400 -0.059 0.000 0.804 14 E CB -0.302 29.370 29.700 -0.047 0.000 0.745 14 E HN 0.656 nan 8.360 nan 0.000 0.458 15 A N 1.721 124.449 122.820 -0.153 0.000 1.902 15 A HA -0.215 4.105 4.320 0.001 0.000 0.217 15 A C 1.955 179.300 177.584 -0.399 0.000 1.181 15 A CA 1.378 53.225 52.037 -0.317 0.000 0.623 15 A CB -0.253 18.602 19.000 -0.243 0.000 0.818 15 A HN 0.040 nan 8.150 nan 0.000 0.443 16 K N -0.498 119.798 120.400 -0.173 0.000 2.057 16 K HA -0.045 4.275 4.320 0.001 0.000 0.207 16 K C 1.802 178.362 176.600 -0.068 0.000 1.049 16 K CA 1.469 57.708 56.287 -0.080 0.000 0.931 16 K CB -0.354 32.131 32.500 -0.026 0.000 0.714 16 K HN 0.544 nan 8.250 nan 0.000 0.440 17 I N 0.714 121.244 120.570 -0.068 0.000 2.179 17 I HA -0.351 3.820 4.170 0.001 0.000 0.242 17 I C 2.492 178.581 176.117 -0.048 0.000 1.088 17 I CA 0.921 62.200 61.300 -0.035 0.000 1.357 17 I CB -0.392 37.599 38.000 -0.015 0.000 1.051 17 I HN 0.244 nan 8.210 nan 0.000 0.409 18 C N 0.145 119.386 119.300 -0.099 0.000 2.413 18 C HA -0.213 4.248 4.460 0.001 0.000 0.277 18 C C 2.714 177.710 174.990 0.011 0.000 1.228 18 C CA 1.120 60.093 59.018 -0.075 0.000 1.731 18 C CB -1.537 26.118 27.740 -0.141 0.000 2.042 18 C HN 0.504 nan 8.230 nan 0.000 0.468 19 H N -0.647 118.410 119.070 -0.021 0.000 2.387 19 H HA -0.196 4.361 4.556 0.001 0.000 0.299 19 H C 2.338 177.636 175.328 -0.049 0.000 1.090 19 H CA 1.559 57.594 56.048 -0.022 0.000 1.332 19 H CB -0.067 29.675 29.762 -0.033 0.000 1.386 19 H HN 0.390 nan 8.280 nan 0.000 0.516 20 Q N 1.164 120.971 119.800 0.011 0.000 2.079 20 Q HA -0.080 4.261 4.340 0.001 0.000 0.200 20 Q C 2.104 177.865 176.000 -0.400 0.000 0.974 20 Q CA 1.311 56.994 55.803 -0.199 0.000 0.840 20 Q CB -0.140 28.485 28.738 -0.188 0.000 0.898 20 Q HN 0.512 nan 8.270 nan 0.000 0.430 21 I N 0.012 120.492 120.570 -0.149 0.000 2.286 21 I HA -0.205 3.966 4.170 0.001 0.000 0.245 21 I C 1.964 178.187 176.117 0.177 0.000 1.104 21 I CA 1.208 62.529 61.300 0.034 0.000 1.397 21 I CB -0.229 37.837 38.000 0.111 0.000 1.072 21 I HN 0.258 nan 8.210 nan 0.000 0.417 22 E N -0.024 120.247 120.200 0.119 0.000 2.204 22 E HA -0.271 4.080 4.350 0.001 0.000 0.195 22 E C 1.928 178.619 176.600 0.150 0.000 0.990 22 E CA 1.198 57.688 56.400 0.149 0.000 0.821 22 E CB -0.130 29.645 29.700 0.124 0.000 0.750 22 E HN 0.500 nan 8.360 nan 0.000 0.477 23 Y N -0.064 120.240 120.300 0.007 0.000 2.220 23 Y HA -0.241 4.310 4.550 0.001 0.000 0.291 23 Y C 1.604 177.584 175.900 0.133 0.000 1.129 23 Y CA 1.519 59.628 58.100 0.015 0.000 1.161 23 Y CB -0.346 38.060 38.460 -0.090 0.000 0.997 23 Y HN 0.090 nan 8.280 nan 0.000 0.522 24 Y N -1.466 118.895 120.300 0.102 0.000 2.128 24 Y HA -0.298 4.253 4.550 0.001 0.000 0.284 24 Y C 1.718 177.467 175.900 -0.252 0.000 1.154 24 Y CA 1.087 59.154 58.100 -0.056 0.000 1.149 24 Y CB -0.549 37.881 38.460 -0.050 0.000 0.976 24 Y HN 0.041 nan 8.280 nan 0.000 0.505 25 F N 0.182 120.198 119.950 0.111 0.000 2.773 25 F HA 0.193 4.721 4.527 0.001 0.000 0.304 25 F C 1.494 177.280 175.800 -0.024 0.000 1.129 25 F CA -0.205 57.811 58.000 0.027 0.000 1.378 25 F CB -0.542 38.463 39.000 0.009 0.000 1.095 25 F HN -0.156 nan 8.300 nan 0.000 0.565 26 G N -0.326 108.506 108.800 0.052 0.000 2.616 26 G HA2 0.008 3.969 3.960 0.001 0.000 0.268 26 G HA3 0.008 3.969 3.960 0.001 0.000 0.268 26 G C 0.440 175.347 174.900 0.012 0.000 1.213 26 G CA -0.356 44.755 45.100 0.019 0.000 0.926 26 G HN 0.040 nan 8.290 nan 0.000 0.523 27 D N -0.694 119.742 120.400 0.059 0.000 2.221 27 D HA -0.123 4.518 4.640 0.001 0.000 0.204 27 D C 1.746 178.104 176.300 0.097 0.000 0.982 27 D CA 0.909 54.957 54.000 0.079 0.000 0.857 27 D CB -0.041 40.843 40.800 0.141 0.000 0.934 27 D HN 0.300 nan 8.370 nan 0.000 0.475 28 F N 0.676 120.613 119.950 -0.021 0.000 2.147 28 F HA -0.003 4.525 4.527 0.001 0.000 0.291 28 F C 2.014 177.775 175.800 -0.065 0.000 1.093 28 F CA 0.854 58.851 58.000 -0.005 0.000 1.263 28 F CB -0.014 39.000 39.000 0.023 0.000 1.036 28 F HN -0.156 nan 8.300 nan 0.000 0.481 29 N N 0.717 119.425 118.700 0.012 0.000 2.173 29 N HA -0.151 4.590 4.740 0.001 0.000 0.184 29 N C 2.051 177.505 175.510 -0.094 0.000 1.025 29 N CA 1.135 54.143 53.050 -0.069 0.000 0.852 29 N CB -0.337 37.944 38.487 -0.343 0.000 0.998 29 N HN 0.346 nan 8.380 nan 0.000 0.427 30 L N 2.270 123.429 121.223 -0.107 0.000 2.021 30 L HA -0.070 4.271 4.340 0.001 0.000 0.215 30 L C -1.015 175.802 176.870 -0.087 0.000 1.074 30 L CA 2.029 56.812 54.840 -0.094 0.000 0.760 30 L CB -1.663 40.359 42.059 -0.063 0.000 0.889 30 L HN 0.129 nan 8.230 nan 0.000 0.433 31 P HA -0.119 nan 4.420 nan 0.000 0.225 31 P C 0.868 178.109 177.300 -0.099 0.000 1.148 31 P CA 1.488 64.526 63.100 -0.102 0.000 0.779 31 P CB -0.009 31.617 31.700 -0.123 0.000 0.780 32 R N -1.885 118.552 120.500 -0.105 0.000 2.437 32 R HA 0.127 4.468 4.340 0.001 0.000 0.257 32 R C 0.263 176.545 176.300 -0.029 0.000 0.927 32 R CA -0.112 55.944 56.100 -0.073 0.000 1.078 32 R CB 0.191 30.433 30.300 -0.097 0.000 1.161 32 R HN 0.056 nan 8.270 nan 0.000 0.529 33 D N 2.142 122.523 120.400 -0.032 0.000 2.468 33 D HA 0.032 4.672 4.640 0.001 0.000 0.218 33 D C 0.671 176.964 176.300 -0.011 0.000 1.155 33 D CA 0.117 54.111 54.000 -0.009 0.000 0.924 33 D CB 0.947 41.737 40.800 -0.017 0.000 1.029 33 D HN -0.021 nan 8.370 nan 0.000 0.515 34 K N 3.156 123.561 120.400 0.008 0.000 2.009 34 K HA -0.222 4.099 4.320 0.001 0.000 0.210 34 K C 1.752 178.365 176.600 0.022 0.000 1.049 34 K CA 1.113 57.407 56.287 0.011 0.000 0.929 34 K CB -0.175 32.339 32.500 0.024 0.000 0.714 34 K HN 0.366 nan 8.250 nan 0.000 0.440 35 F N 1.388 121.287 119.950 -0.086 0.000 2.134 35 F HA -0.205 4.323 4.527 0.002 0.000 0.299 35 F C 1.918 177.683 175.800 -0.058 0.000 1.097 35 F CA 1.168 59.113 58.000 -0.091 0.000 1.264 35 F CB -0.329 38.573 39.000 -0.164 0.000 1.001 35 F HN 0.084 nan 8.300 nan 0.000 0.479 36 L N 0.755 121.938 121.223 -0.066 0.000 2.093 36 L HA -0.113 4.228 4.340 0.001 0.000 0.208 36 L C 2.203 178.969 176.870 -0.174 0.000 1.085 36 L CA 1.785 56.546 54.840 -0.131 0.000 0.755 36 L CB -0.905 41.106 42.059 -0.081 0.000 0.904 36 L HN 0.030 nan 8.230 nan 0.000 0.435 37 K N -0.465 119.858 120.400 -0.127 0.000 2.097 37 K HA -0.170 4.150 4.320 0.001 0.000 0.206 37 K C 1.956 178.486 176.600 -0.117 0.000 1.049 37 K CA 1.728 57.954 56.287 -0.100 0.000 0.933 37 K CB -0.094 32.362 32.500 -0.073 0.000 0.717 37 K HN 0.444 nan 8.250 nan 0.000 0.442 38 E N 0.234 120.336 120.200 -0.164 0.000 2.106 38 E HA -0.175 4.176 4.350 0.001 0.000 0.192 38 E C 2.110 178.592 176.600 -0.197 0.000 0.984 38 E CA 0.798 57.096 56.400 -0.169 0.000 0.806 38 E CB 0.129 29.717 29.700 -0.187 0.000 0.750 38 E HN 0.235 nan 8.360 nan 0.000 0.458 39 Q N 0.408 120.029 119.800 -0.299 0.000 2.084 39 Q HA -0.104 4.237 4.340 0.001 0.000 0.202 39 Q C 2.235 178.189 176.000 -0.078 0.000 0.978 39 Q CA 1.023 56.693 55.803 -0.223 0.000 0.844 39 Q CB -0.256 28.321 28.738 -0.268 0.000 0.898 39 Q HN 0.413 nan 8.270 nan 0.000 0.426 40 I N 0.721 121.257 120.570 -0.057 0.000 2.700 40 I HA -0.235 3.936 4.170 0.001 0.000 0.261 40 I C 1.824 177.927 176.117 -0.024 0.000 1.219 40 I CA 1.001 62.296 61.300 -0.008 0.000 1.463 40 I CB -0.076 37.926 38.000 0.003 0.000 1.092 40 I HN 0.152 nan 8.210 nan 0.000 0.452 41 K N 0.424 120.800 120.400 -0.040 0.000 2.305 41 K HA 0.060 4.381 4.320 0.001 0.000 0.199 41 K C 1.969 178.560 176.600 -0.014 0.000 1.047 41 K CA 0.648 56.917 56.287 -0.031 0.000 0.976 41 K CB 0.132 32.608 32.500 -0.040 0.000 0.765 41 K HN 0.281 nan 8.250 nan 0.000 0.474 42 L N 0.568 121.785 121.223 -0.012 0.000 2.056 42 L HA -0.123 4.218 4.340 0.001 0.000 0.207 42 L C 0.809 177.702 176.870 0.038 0.000 1.078 42 L CA 1.007 55.852 54.840 0.008 0.000 0.749 42 L CB -0.061 42.000 42.059 0.003 0.000 0.901 42 L HN 0.151 nan 8.230 nan 0.000 0.433 43 D N -0.392 120.049 120.400 0.068 0.000 2.849 43 D HA 0.124 4.765 4.640 0.001 0.000 0.314 43 D C -0.318 176.083 176.300 0.170 0.000 1.210 43 D CA -0.280 53.797 54.000 0.127 0.000 0.756 43 D CB 0.036 40.935 40.800 0.165 0.000 1.222 43 D HN 0.165 nan 8.370 nan 0.000 0.521 44 E N -0.070 120.173 120.200 0.071 0.000 2.539 44 E HA -0.267 4.084 4.350 0.001 0.000 0.253 44 E C 1.008 177.512 176.600 -0.160 0.000 1.145 44 E CA 0.664 57.062 56.400 -0.003 0.000 0.738 44 E CB -1.321 28.418 29.700 0.067 0.000 1.308 44 E HN 0.711 nan 8.360 nan 0.000 0.409 45 G N -1.081 107.653 108.800 -0.110 0.000 2.258 45 G HA2 -0.327 3.634 3.960 0.001 0.000 0.233 45 G HA3 -0.327 3.634 3.960 0.001 0.000 0.233 45 G C 0.015 174.827 174.900 -0.148 0.000 1.006 45 G CA -0.023 44.971 45.100 -0.177 0.000 0.620 45 G HN 0.257 nan 8.290 nan 0.000 0.511 46 W N 0.736 122.030 121.300 -0.012 0.000 2.251 46 W HA 0.488 5.149 4.660 0.001 0.000 0.327 46 W C 0.280 176.797 176.519 -0.003 0.000 1.361 46 W CA -0.514 56.815 57.345 -0.027 0.000 1.234 46 W CB 0.990 30.428 29.460 -0.037 0.000 1.212 46 W HN 0.154 nan 8.180 nan 0.000 0.557 47 V N 5.435 125.514 119.914 0.274 0.000 2.483 47 V HA 0.281 4.402 4.120 0.001 0.000 0.297 47 V C -2.074 174.087 176.094 0.112 0.000 1.027 47 V CA -2.600 59.809 62.300 0.182 0.000 0.855 47 V CB 1.712 33.672 31.823 0.228 0.000 0.995 47 V HN 0.296 nan 8.190 nan 0.000 0.424 48 P HA 0.187 nan 4.420 nan 0.000 0.266 48 P C 0.989 178.230 177.300 -0.099 0.000 1.195 48 P CA 0.042 63.125 63.100 -0.028 0.000 0.768 48 P CB 0.716 32.423 31.700 0.011 0.000 0.838 49 L N 2.394 123.412 121.223 -0.341 0.000 2.265 49 L HA -0.187 4.154 4.340 0.001 0.000 0.215 49 L C 2.238 178.941 176.870 -0.278 0.000 1.117 49 L CA 1.371 55.904 54.840 -0.511 0.000 0.782 49 L CB -0.723 40.608 42.059 -1.214 0.000 0.914 49 L HN 0.536 nan 8.230 nan 0.000 0.441 50 E N 0.556 120.693 120.200 -0.105 0.000 2.204 50 E HA -0.218 4.133 4.350 0.001 0.000 0.195 50 E C 2.044 178.771 176.600 0.211 0.000 0.990 50 E CA 1.260 57.822 56.400 0.272 0.000 0.821 50 E CB -0.183 29.690 29.700 0.287 0.000 0.750 50 E HN 0.573 nan 8.360 nan 0.000 0.477 51 I N 0.221 120.892 120.570 0.168 0.000 2.585 51 I HA -0.125 4.046 4.170 0.001 0.000 0.254 51 I C 2.349 178.670 176.117 0.341 0.000 1.129 51 I CA 0.322 61.781 61.300 0.266 0.000 1.455 51 I CB -0.112 38.054 38.000 0.277 0.000 1.111 51 I HN 0.104 nan 8.210 nan 0.000 0.433 52 M N 0.869 120.567 119.600 0.163 0.000 2.159 52 M HA -0.146 4.335 4.480 0.001 0.000 0.263 52 M C 2.403 178.811 176.300 0.181 0.000 1.063 52 M CA 1.796 57.092 55.300 -0.006 0.000 1.110 52 M CB -1.043 31.506 32.600 -0.085 0.000 1.374 52 M HN 0.301 nan 8.290 nan 0.000 0.411 53 I N -2.707 117.997 120.570 0.224 0.000 3.334 53 I HA -0.147 4.023 4.170 0.001 0.000 0.282 53 I C 1.624 177.891 176.117 0.250 0.000 1.313 53 I CA 0.920 62.369 61.300 0.250 0.000 1.396 53 I CB -0.539 37.630 38.000 0.282 0.000 1.054 53 I HN 0.154 nan 8.210 nan 0.000 0.495 54 K N 0.656 121.234 120.400 0.297 0.000 2.361 54 K HA 0.131 4.452 4.320 0.001 0.000 0.196 54 K C -0.062 176.643 176.600 0.175 0.000 1.039 54 K CA 0.188 56.590 56.287 0.192 0.000 1.001 54 K CB 0.045 32.623 32.500 0.129 0.000 0.795 54 K HN 0.132 nan 8.250 nan 0.000 0.495 55 F N 2.332 122.282 119.950 -0.000 0.000 2.533 55 F HA -0.013 4.515 4.527 0.002 0.000 0.378 55 F C 1.594 177.426 175.800 0.053 0.000 1.070 55 F CA -0.427 57.543 58.000 -0.050 0.000 1.172 55 F CB -0.261 38.651 39.000 -0.146 0.000 1.085 55 F HN 0.115 nan 8.300 nan 0.000 0.552 56 N N 3.381 122.156 118.700 0.125 0.000 2.058 56 N HA -0.281 4.460 4.740 0.001 0.000 0.200 56 N C 1.954 177.561 175.510 0.162 0.000 1.033 56 N CA 2.018 55.131 53.050 0.106 0.000 0.880 56 N CB 0.034 38.544 38.487 0.038 0.000 1.069 56 N HN 0.571 nan 8.380 nan 0.000 0.461 57 R N -0.207 120.429 120.500 0.227 0.000 2.120 57 R HA -0.118 4.223 4.340 0.001 0.000 0.234 57 R C 2.222 178.640 176.300 0.196 0.000 1.123 57 R CA 0.877 57.091 56.100 0.191 0.000 0.975 57 R CB -0.302 30.109 30.300 0.184 0.000 0.866 57 R HN 0.364 nan 8.270 nan 0.000 0.446 58 L N 1.365 122.772 121.223 0.308 0.000 2.095 58 L HA -0.090 4.251 4.340 0.001 0.000 0.204 58 L C 1.943 178.920 176.870 0.179 0.000 1.080 58 L CA 1.662 56.647 54.840 0.240 0.000 0.759 58 L CB -0.745 41.514 42.059 0.334 0.000 0.914 58 L HN 0.121 nan 8.230 nan 0.000 0.439 59 N N 0.479 119.293 118.700 0.191 0.000 2.094 59 N HA -0.269 4.472 4.740 0.001 0.000 0.191 59 N C 1.950 177.520 175.510 0.099 0.000 1.023 59 N CA 1.731 54.866 53.050 0.142 0.000 0.857 59 N CB -0.026 38.539 38.487 0.131 0.000 1.013 59 N HN 0.433 nan 8.380 nan 0.000 0.426 60 R N 0.099 120.653 120.500 0.089 0.000 2.148 60 R HA 0.025 4.366 4.340 0.001 0.000 0.227 60 R C 2.356 178.687 176.300 0.052 0.000 1.103 60 R CA 0.720 56.856 56.100 0.060 0.000 0.983 60 R CB -0.081 30.248 30.300 0.049 0.000 0.874 60 R HN 0.294 nan 8.270 nan 0.000 0.451 61 L N -1.072 120.188 121.223 0.062 0.000 2.049 61 L HA 0.044 4.385 4.340 0.001 0.000 0.203 61 L C 1.046 177.946 176.870 0.050 0.000 1.074 61 L CA 0.840 55.709 54.840 0.048 0.000 0.749 61 L CB -0.019 42.068 42.059 0.047 0.000 0.907 61 L HN 0.131 nan 8.230 nan 0.000 0.439 62 T N -2.456 112.140 114.554 0.069 0.000 2.843 62 T HA 0.174 4.525 4.350 0.001 0.000 0.337 62 T C 0.055 174.815 174.700 0.100 0.000 1.754 62 T CA 0.053 62.194 62.100 0.069 0.000 1.052 62 T CB 1.247 70.152 68.868 0.061 0.000 1.588 62 T HN 0.188 nan 8.240 nan 0.000 0.493 63 T N -0.992 113.616 114.554 0.091 0.000 3.040 63 T HA 0.294 4.644 4.350 0.001 0.000 0.266 63 T C 0.241 175.015 174.700 0.123 0.000 1.005 63 T CA -0.122 62.054 62.100 0.126 0.000 0.906 63 T CB 0.114 69.028 68.868 0.076 0.000 1.082 63 T HN 0.507 nan 8.240 nan 0.000 0.531 64 D N 1.401 121.852 120.400 0.086 0.000 2.346 64 D HA 0.081 4.722 4.640 0.001 0.000 0.260 64 D C 0.475 176.905 176.300 0.217 0.000 1.252 64 D CA -0.695 53.341 54.000 0.059 0.000 0.895 64 D CB 0.130 40.952 40.800 0.035 0.000 1.097 64 D HN 0.005 nan 8.370 nan 0.000 0.489 65 F N 3.031 122.992 119.950 0.019 0.000 2.154 65 F HA -0.205 4.323 4.527 0.002 0.000 0.301 65 F C 2.104 177.909 175.800 0.009 0.000 1.087 65 F CA 0.725 58.735 58.000 0.017 0.000 1.274 65 F CB -0.852 38.156 39.000 0.013 0.000 1.009 65 F HN 0.477 nan 8.300 nan 0.000 0.485 66 N N 0.387 119.205 118.700 0.198 0.000 2.120 66 N HA -0.132 4.609 4.740 0.001 0.000 0.188 66 N C 2.130 177.684 175.510 0.075 0.000 1.024 66 N CA 1.382 54.494 53.050 0.104 0.000 0.852 66 N CB -0.636 37.888 38.487 0.061 0.000 1.003 66 N HN 0.165 nan 8.380 nan 0.000 0.424 67 V N 2.008 121.967 119.914 0.075 0.000 2.358 67 V HA -0.133 3.988 4.120 0.001 0.000 0.246 67 V C 2.351 178.476 176.094 0.050 0.000 1.047 67 V CA 1.046 63.377 62.300 0.051 0.000 1.035 67 V CB -0.356 31.495 31.823 0.047 0.000 0.658 67 V HN 0.191 nan 8.190 nan 0.000 0.452 68 I N -0.427 120.189 120.570 0.077 0.000 2.179 68 I HA -0.204 3.967 4.170 0.001 0.000 0.242 68 I C 2.385 178.518 176.117 0.027 0.000 1.088 68 I CA 1.255 62.588 61.300 0.055 0.000 1.357 68 I CB -0.394 37.651 38.000 0.075 0.000 1.051 68 I HN 0.136 nan 8.210 nan 0.000 0.409 69 V N 0.687 120.622 119.914 0.033 0.000 2.358 69 V HA -0.267 3.854 4.120 0.001 0.000 0.246 69 V C 2.533 178.632 176.094 0.009 0.000 1.047 69 V CA 2.088 64.397 62.300 0.014 0.000 1.035 69 V CB -0.579 31.256 31.823 0.020 0.000 0.658 69 V HN 0.424 nan 8.190 nan 0.000 0.452 70 E N 0.964 121.173 120.200 0.016 0.000 2.085 70 E HA -0.204 4.147 4.350 0.001 0.000 0.194 70 E C 2.101 178.699 176.600 -0.003 0.000 0.994 70 E CA 1.889 58.294 56.400 0.007 0.000 0.801 70 E CB -0.556 29.151 29.700 0.011 0.000 0.743 70 E HN 0.498 nan 8.360 nan 0.000 0.453 71 A N 0.674 123.492 122.820 -0.004 0.000 1.851 71 A HA -0.165 4.156 4.320 0.001 0.000 0.216 71 A C 2.422 179.991 177.584 -0.026 0.000 1.195 71 A CA 1.767 53.792 52.037 -0.020 0.000 0.622 71 A CB -1.020 17.967 19.000 -0.022 0.000 0.831 71 A HN 0.354 nan 8.150 nan 0.000 0.444 72 L N -0.133 121.077 121.223 -0.021 0.000 2.127 72 L HA -0.180 4.161 4.340 0.001 0.000 0.211 72 L C 2.740 179.598 176.870 -0.019 0.000 1.089 72 L CA 1.371 56.196 54.840 -0.025 0.000 0.757 72 L CB -0.456 41.585 42.059 -0.030 0.000 0.899 72 L HN 0.329 nan 8.230 nan 0.000 0.434 73 S N -0.335 115.357 115.700 -0.012 0.000 2.419 73 S HA -0.149 4.321 4.470 0.001 0.000 0.233 73 S C 1.642 176.237 174.600 -0.009 0.000 1.016 73 S CA 1.237 59.433 58.200 -0.008 0.000 0.974 73 S CB -0.093 63.105 63.200 -0.003 0.000 0.786 73 S HN 0.428 nan 8.310 nan 0.000 0.492 74 K N 1.085 121.477 120.400 -0.013 0.000 2.372 74 K HA 0.215 4.536 4.320 0.001 0.000 0.200 74 K C 0.474 177.065 176.600 -0.015 0.000 1.022 74 K CA -0.125 56.154 56.287 -0.013 0.000 1.125 74 K CB 0.474 32.965 32.500 -0.016 0.000 0.855 74 K HN 0.132 nan 8.250 nan 0.000 0.524 75 S N 0.927 116.617 115.700 -0.017 0.000 2.562 75 S HA 0.043 4.514 4.470 0.001 0.000 0.281 75 S C 0.859 175.460 174.600 0.003 0.000 1.333 75 S CA -0.156 58.037 58.200 -0.011 0.000 1.052 75 S CB 0.819 64.013 63.200 -0.010 0.000 0.884 75 S HN 0.042 nan 8.310 nan 0.000 0.506 76 K N 3.735 124.145 120.400 0.016 0.000 2.211 76 K HA 0.303 4.624 4.320 0.001 0.000 0.201 76 K C 2.189 178.804 176.600 0.024 0.000 1.052 76 K CA 1.172 57.471 56.287 0.021 0.000 0.973 76 K CB -0.689 31.829 32.500 0.030 0.000 0.766 76 K HN 0.640 nan 8.250 nan 0.000 0.466 77 A N 1.322 124.163 122.820 0.035 0.000 1.940 77 A HA -0.192 4.129 4.320 0.001 0.000 0.219 77 A C 0.252 177.845 177.584 0.015 0.000 1.176 77 A CA 1.567 53.624 52.037 0.034 0.000 0.631 77 A CB -0.255 18.776 19.000 0.051 0.000 0.814 77 A HN 0.373 nan 8.150 nan 0.000 0.446 78 E N -2.799 117.404 120.200 0.004 0.000 2.586 78 E HA -0.246 4.105 4.350 0.001 0.000 0.259 78 E C 0.572 177.159 176.600 -0.022 0.000 1.107 78 E CA 0.922 57.317 56.400 -0.009 0.000 0.754 78 E CB -2.060 27.637 29.700 -0.005 0.000 1.335 78 E HN 0.595 nan 8.360 nan 0.000 0.411 79 L N -0.923 120.286 121.223 -0.023 0.000 2.202 79 L HA 0.071 4.412 4.340 0.001 0.000 0.205 79 L C 1.020 177.834 176.870 -0.094 0.000 1.083 79 L CA 1.250 56.067 54.840 -0.037 0.000 0.790 79 L CB 0.162 42.218 42.059 -0.006 0.000 0.942 79 L HN 0.058 nan 8.230 nan 0.000 0.452 80 M N 0.447 119.978 119.600 -0.114 0.000 2.409 80 M HA 0.334 4.815 4.480 0.001 0.000 0.329 80 M C -0.305 175.916 176.300 -0.131 0.000 1.180 80 M CA -0.002 55.184 55.300 -0.191 0.000 1.053 80 M CB 1.130 33.600 32.600 -0.217 0.000 1.586 80 M HN 0.080 nan 8.290 nan 0.000 0.461 81 E N 1.629 121.737 120.200 -0.153 0.000 2.207 81 E HA 0.673 5.024 4.350 0.001 0.000 0.270 81 E C -1.080 175.597 176.600 0.130 0.000 0.927 81 E CA -0.678 55.704 56.400 -0.029 0.000 0.799 81 E CB 2.589 32.234 29.700 -0.092 0.000 1.172 81 E HN 0.522 nan 8.360 nan 0.000 0.404 82 I N 1.662 122.349 120.570 0.194 0.000 2.433 82 I HA 0.136 4.307 4.170 0.001 0.000 0.292 82 I C 0.502 176.700 176.117 0.134 0.000 1.001 82 I CA -0.710 60.692 61.300 0.170 0.000 1.119 82 I CB 1.834 39.861 38.000 0.045 0.000 1.289 82 I HN 0.489 nan 8.210 nan 0.000 0.438 83 S N 3.399 119.023 115.700 -0.126 0.000 2.576 83 S HA 0.023 4.494 4.470 0.001 0.000 0.272 83 S C 1.058 175.509 174.600 -0.249 0.000 1.352 83 S CA -0.217 57.660 58.200 -0.538 0.000 1.021 83 S CB 1.160 63.849 63.200 -0.853 0.000 0.887 83 S HN 0.829 nan 8.310 nan 0.000 0.542 84 E N 0.906 120.961 120.200 -0.241 0.000 2.085 84 E HA -0.252 4.099 4.350 0.001 0.000 0.194 84 E C 1.059 177.589 176.600 -0.116 0.000 0.994 84 E CA 1.783 58.104 56.400 -0.132 0.000 0.801 84 E CB -0.310 29.322 29.700 -0.114 0.000 0.743 84 E HN 0.926 nan 8.360 nan 0.000 0.453 85 D N -0.349 119.960 120.400 -0.152 0.000 2.349 85 D HA -0.072 4.569 4.640 0.001 0.000 0.224 85 D C 0.010 176.260 176.300 -0.083 0.000 1.029 85 D CA 0.239 54.178 54.000 -0.103 0.000 0.879 85 D CB -0.130 40.608 40.800 -0.103 0.000 0.906 85 D HN 0.166 nan 8.370 nan 0.000 0.528 86 K N -1.294 119.040 120.400 -0.109 0.000 3.209 86 K HA -0.190 4.131 4.320 0.001 0.000 0.289 86 K C 0.584 177.132 176.600 -0.087 0.000 1.191 86 K CA 1.277 57.518 56.287 -0.077 0.000 0.851 86 K CB -2.646 29.840 32.500 -0.024 0.000 1.242 86 K HN 0.529 nan 8.250 nan 0.000 0.480 87 T N -2.529 111.943 114.554 -0.136 0.000 3.054 87 T HA 0.203 4.553 4.350 0.001 0.000 0.255 87 T C 0.250 174.800 174.700 -0.249 0.000 1.035 87 T CA -0.281 61.710 62.100 -0.182 0.000 0.941 87 T CB 0.362 69.180 68.868 -0.083 0.000 1.026 87 T HN 0.164 nan 8.240 nan 0.000 0.533 88 K N 1.228 121.507 120.400 -0.202 0.000 2.477 88 K HA 0.760 5.081 4.320 0.001 0.000 0.255 88 K C -1.125 175.519 176.600 0.074 0.000 0.952 88 K CA -1.115 55.114 56.287 -0.097 0.000 0.826 88 K CB 2.789 35.212 32.500 -0.128 0.000 1.331 88 K HN 0.350 nan 8.250 nan 0.000 0.437 89 I N -1.703 118.993 120.570 0.210 0.000 2.969 89 I HA 0.692 4.863 4.170 0.001 0.000 0.307 89 I C -1.204 174.926 176.117 0.022 0.000 1.149 89 I CA -1.103 60.306 61.300 0.181 0.000 1.008 89 I CB 2.474 40.425 38.000 -0.082 0.000 1.232 89 I HN 0.741 nan 8.210 nan 0.000 0.435 90 R N 2.469 122.780 120.500 -0.315 0.000 2.692 90 R HA 0.521 4.861 4.340 0.001 0.000 0.269 90 R C -1.410 174.527 176.300 -0.605 0.000 1.030 90 R CA -1.083 54.670 56.100 -0.579 0.000 0.882 90 R CB 1.529 31.315 30.300 -0.857 0.000 1.250 90 R HN 0.839 nan 8.270 nan 0.000 0.465 91 R N 1.250 121.458 120.500 -0.486 0.000 2.491 91 R HA 0.108 4.449 4.340 0.001 0.000 0.283 91 R C -0.366 175.773 176.300 -0.269 0.000 1.072 91 R CA -0.008 55.916 56.100 -0.292 0.000 1.048 91 R CB 1.005 31.276 30.300 -0.049 0.000 0.983 91 R HN 0.667 nan 8.270 nan 0.000 0.450 92 S N 5.249 120.825 115.700 -0.207 0.000 2.546 92 S HA 0.060 4.531 4.470 0.001 0.000 0.290 92 S C -1.323 173.187 174.600 -0.150 0.000 1.262 92 S CA -1.302 56.791 58.200 -0.179 0.000 1.083 92 S CB 0.804 63.936 63.200 -0.113 0.000 0.859 92 S HN 0.651 nan 8.310 nan 0.000 0.495 93 P HA -0.058 nan 4.420 nan 0.000 0.228 93 P C 0.911 178.161 177.300 -0.083 0.000 1.151 93 P CA 0.750 63.773 63.100 -0.127 0.000 0.770 93 P CB -0.186 31.432 31.700 -0.136 0.000 0.786 94 S N -1.381 114.274 115.700 -0.074 0.000 2.575 94 S HA 0.121 4.592 4.470 0.001 0.000 0.215 94 S C 0.959 175.533 174.600 -0.043 0.000 0.966 94 S CA -0.127 58.043 58.200 -0.050 0.000 0.911 94 S CB -0.431 62.745 63.200 -0.040 0.000 0.780 94 S HN 0.101 nan 8.310 nan 0.000 0.514 95 K N 3.108 123.478 120.400 -0.050 0.000 2.800 95 K HA 0.331 4.652 4.320 0.001 0.000 0.185 95 K C -2.859 173.718 176.600 -0.038 0.000 1.082 95 K CA -1.907 54.358 56.287 -0.036 0.000 0.978 95 K CB 1.116 33.596 32.500 -0.033 0.000 1.364 95 K HN 0.347 nan 8.250 nan 0.000 0.592 96 P HA 0.014 nan 4.420 nan 0.000 0.272 96 P C -0.029 177.243 177.300 -0.046 0.000 1.223 96 P CA -0.228 62.844 63.100 -0.046 0.000 0.784 96 P CB 0.966 32.637 31.700 -0.048 0.000 0.923 97 L N 3.223 124.413 121.223 -0.055 0.000 2.456 97 L HA 0.148 4.489 4.340 0.001 0.000 0.272 97 L C -1.555 175.248 176.870 -0.112 0.000 1.189 97 L CA -1.540 53.257 54.840 -0.071 0.000 0.846 97 L CB -0.785 41.226 42.059 -0.079 0.000 1.111 97 L HN 0.314 nan 8.230 nan 0.000 0.475 98 P HA 0.007 nan 4.420 nan 0.000 0.269 98 P C -0.619 176.476 177.300 -0.343 0.000 1.209 98 P CA -0.305 62.651 63.100 -0.240 0.000 0.776 98 P CB 0.421 31.934 31.700 -0.312 0.000 0.876 99 E N 1.292 121.330 120.200 -0.268 0.000 2.366 99 E HA 0.086 4.437 4.350 0.001 0.000 0.266 99 E C -0.586 175.801 176.600 -0.355 0.000 1.015 99 E CA -0.349 55.916 56.400 -0.226 0.000 0.906 99 E CB 0.384 30.013 29.700 -0.119 0.000 0.979 99 E HN 0.119 nan 8.360 nan 0.000 0.443 100 V N 6.286 126.021 119.914 -0.297 0.000 2.153 100 V HA 0.022 4.143 4.120 0.001 0.000 0.250 100 V C 0.709 176.784 176.094 -0.032 0.000 1.334 100 V CA -0.154 62.003 62.300 -0.239 0.000 1.249 100 V CB -0.617 31.121 31.823 -0.141 0.000 1.371 100 V HN 0.706 nan 8.190 nan 0.000 0.498 101 T N -1.392 113.181 114.554 0.031 0.000 2.788 101 T HA 0.190 4.541 4.350 0.001 0.000 0.280 101 T C 0.948 175.713 174.700 0.108 0.000 0.984 101 T CA -0.563 61.575 62.100 0.063 0.000 0.972 101 T CB 1.244 70.150 68.868 0.062 0.000 1.039 101 T HN 0.357 nan 8.240 nan 0.000 0.530 102 D N -0.067 120.375 120.400 0.069 0.000 2.144 102 D HA -0.090 4.551 4.640 0.001 0.000 0.199 102 D C 1.937 178.279 176.300 0.069 0.000 0.984 102 D CA 1.374 55.410 54.000 0.061 0.000 0.834 102 D CB -0.178 40.643 40.800 0.035 0.000 0.955 102 D HN 0.833 nan 8.370 nan 0.000 0.465 103 E N 0.175 120.420 120.200 0.075 0.000 2.077 103 E HA -0.226 4.125 4.350 0.001 0.000 0.193 103 E C 2.105 178.756 176.600 0.084 0.000 0.989 103 E CA 0.973 57.413 56.400 0.066 0.000 0.800 103 E CB -0.597 29.142 29.700 0.065 0.000 0.746 103 E HN 0.374 nan 8.360 nan 0.000 0.452 104 Y N 1.171 121.479 120.300 0.013 0.000 2.145 104 Y HA -0.164 4.386 4.550 0.001 0.000 0.286 104 Y C 1.880 177.796 175.900 0.026 0.000 1.145 104 Y CA 2.305 60.416 58.100 0.019 0.000 1.148 104 Y CB -0.073 38.394 38.460 0.011 0.000 0.981 104 Y HN -0.032 nan 8.280 nan 0.000 0.507 105 K N -0.147 120.315 120.400 0.104 0.000 2.097 105 K HA -0.164 4.157 4.320 0.001 0.000 0.206 105 K C 1.707 178.287 176.600 -0.033 0.000 1.049 105 K CA 1.377 57.678 56.287 0.023 0.000 0.933 105 K CB -0.213 32.339 32.500 0.085 0.000 0.717 105 K HN 0.389 nan 8.250 nan 0.000 0.442 106 N N 1.305 119.997 118.700 -0.014 0.000 2.188 106 N HA -0.162 4.579 4.740 0.001 0.000 0.184 106 N C 1.439 176.928 175.510 -0.036 0.000 1.018 106 N CA 0.995 54.036 53.050 -0.015 0.000 0.858 106 N CB -0.307 38.178 38.487 -0.004 0.000 0.989 106 N HN 0.227 nan 8.380 nan 0.000 0.426 107 D N 0.989 121.347 120.400 -0.069 0.000 2.117 107 D HA -0.089 4.552 4.640 0.001 0.000 0.197 107 D C 1.864 178.110 176.300 -0.090 0.000 0.987 107 D CA 0.668 54.619 54.000 -0.082 0.000 0.829 107 D CB 0.275 41.003 40.800 -0.120 0.000 0.961 107 D HN -0.054 nan 8.370 nan 0.000 0.460 108 V N 1.188 121.000 119.914 -0.170 0.000 2.261 108 V HA -0.217 3.904 4.120 0.001 0.000 0.246 108 V C 2.677 178.782 176.094 0.020 0.000 1.047 108 V CA 1.779 64.020 62.300 -0.098 0.000 1.015 108 V CB -0.539 31.201 31.823 -0.139 0.000 0.642 108 V HN 0.201 nan 8.190 nan 0.000 0.446 109 K N 0.288 120.696 120.400 0.014 0.000 2.063 109 K HA -0.237 4.084 4.320 0.001 0.000 0.208 109 K C 1.869 178.530 176.600 0.102 0.000 1.048 109 K CA 1.903 58.221 56.287 0.051 0.000 0.928 109 K CB -0.211 32.305 32.500 0.026 0.000 0.713 109 K HN 0.446 nan 8.250 nan 0.000 0.442 110 N N 0.975 119.715 118.700 0.066 0.000 2.453 110 N HA -0.137 4.604 4.740 0.001 0.000 0.183 110 N C 0.867 176.498 175.510 0.203 0.000 1.041 110 N CA 1.003 54.095 53.050 0.070 0.000 0.900 110 N CB -0.018 38.462 38.487 -0.010 0.000 0.961 110 N HN 0.439 nan 8.380 nan 0.000 0.443 111 R N -1.241 119.387 120.500 0.214 0.000 2.577 111 R HA 0.363 4.704 4.340 0.001 0.000 0.344 111 R C -0.271 176.229 176.300 0.334 0.000 1.037 111 R CA -0.296 55.977 56.100 0.288 0.000 1.102 111 R CB 0.181 30.601 30.300 0.200 0.000 1.313 111 R HN -0.173 nan 8.270 nan 0.000 0.561 112 S N 0.906 116.789 115.700 0.305 0.000 2.489 112 S HA 0.521 4.992 4.470 0.001 0.000 0.291 112 S C -0.429 174.352 174.600 0.303 0.000 1.151 112 S CA -0.558 57.796 58.200 0.257 0.000 1.082 112 S CB 2.284 65.575 63.200 0.153 0.000 1.019 112 S HN 0.065 nan 8.310 nan 0.000 0.492 113 V N 3.145 123.242 119.914 0.304 0.000 2.709 113 V HA 0.381 4.502 4.120 0.001 0.000 0.308 113 V C -1.143 175.199 176.094 0.414 0.000 1.062 113 V CA -0.925 61.556 62.300 0.302 0.000 0.901 113 V CB 1.588 33.608 31.823 0.327 0.000 1.003 113 V HN 0.875 nan 8.190 nan 0.000 0.425 114 Y N 5.208 125.682 120.300 0.289 0.000 2.313 114 Y HA 0.757 5.308 4.550 0.001 0.000 0.332 114 Y C -0.470 175.516 175.900 0.143 0.000 1.071 114 Y CA -0.566 57.679 58.100 0.242 0.000 1.169 114 Y CB 1.047 39.583 38.460 0.126 0.000 1.192 114 Y HN 0.542 nan 8.280 nan 0.000 0.487 115 I N 7.269 127.553 120.570 -0.477 0.000 2.512 115 I HA 0.356 4.527 4.170 0.001 0.000 0.287 115 I C -1.014 174.759 176.117 -0.574 0.000 1.069 115 I CA -0.894 60.227 61.300 -0.299 0.000 1.056 115 I CB 1.904 39.998 38.000 0.156 0.000 1.229 115 I HN 0.533 nan 8.210 nan 0.000 0.429 116 K N 4.198 124.278 120.400 -0.533 0.000 2.259 116 K HA 0.765 5.086 4.320 0.001 0.000 0.252 116 K C 0.421 176.808 176.600 -0.355 0.000 0.936 116 K CA -0.221 55.814 56.287 -0.420 0.000 0.810 116 K CB 1.963 34.306 32.500 -0.262 0.000 1.143 116 K HN 0.837 nan 8.250 nan 0.000 0.427 117 G N 2.848 111.436 108.800 -0.353 0.000 2.672 117 G HA2 -0.106 3.855 3.960 0.001 0.000 0.197 117 G HA3 -0.106 3.855 3.960 0.001 0.000 0.197 117 G C -0.469 174.188 174.900 -0.406 0.000 0.995 117 G CA -0.665 44.211 45.100 -0.374 0.000 0.754 117 G HN 0.473 nan 8.290 nan 0.000 0.505 118 F N 3.331 123.107 119.950 -0.290 0.000 2.506 118 F HA 0.431 4.959 4.527 0.001 0.000 0.351 118 F C -0.947 174.753 175.800 -0.167 0.000 1.136 118 F CA -1.490 56.323 58.000 -0.311 0.000 1.298 118 F CB 0.356 39.154 39.000 -0.336 0.000 1.145 118 F HN -0.107 nan 8.300 nan 0.000 0.593 119 P HA 0.021 nan 4.420 nan 0.000 0.272 119 P C 0.526 177.905 177.300 0.132 0.000 1.223 119 P CA -0.138 63.025 63.100 0.105 0.000 0.784 119 P CB 0.727 32.523 31.700 0.160 0.000 0.923 120 T N -2.285 112.300 114.554 0.052 0.000 3.051 120 T HA -0.150 4.201 4.350 0.001 0.000 0.269 120 T C 0.835 175.678 174.700 0.238 0.000 1.127 120 T CA 1.185 63.340 62.100 0.091 0.000 1.107 120 T CB -0.789 68.073 68.868 -0.009 0.000 0.898 120 T HN 0.457 nan 8.240 nan 0.000 0.517 121 D N 1.183 121.679 120.400 0.161 0.000 2.340 121 D HA 0.327 4.968 4.640 0.001 0.000 0.217 121 D C 0.642 176.993 176.300 0.086 0.000 1.081 121 D CA -0.300 53.768 54.000 0.113 0.000 0.842 121 D CB -0.405 40.439 40.800 0.073 0.000 0.934 121 D HN 0.569 nan 8.370 nan 0.000 0.511 122 A N 0.894 123.785 122.820 0.119 0.000 2.477 122 A HA 0.481 4.802 4.320 0.001 0.000 0.246 122 A C 0.865 178.322 177.584 -0.212 0.000 1.078 122 A CA -0.028 52.004 52.037 -0.008 0.000 0.770 122 A CB 0.054 19.016 19.000 -0.062 0.000 1.011 122 A HN 0.341 nan 8.150 nan 0.000 0.494 123 T N 0.247 114.687 114.554 -0.191 0.000 2.912 123 T HA 0.401 4.752 4.350 0.001 0.000 0.280 123 T C 1.054 175.555 174.700 -0.332 0.000 0.989 123 T CA -0.294 61.657 62.100 -0.249 0.000 0.995 123 T CB 0.644 69.432 68.868 -0.133 0.000 1.077 123 T HN 0.663 nan 8.240 nan 0.000 0.531 124 L N 0.530 121.561 121.223 -0.320 0.000 2.083 124 L HA 0.000 4.341 4.340 0.001 0.000 0.209 124 L C 1.897 178.630 176.870 -0.228 0.000 1.083 124 L CA 1.942 56.590 54.840 -0.321 0.000 0.752 124 L CB -1.211 40.687 42.059 -0.268 0.000 0.899 124 L HN 0.706 nan 8.230 nan 0.000 0.433 125 D N -0.196 120.112 120.400 -0.153 0.000 2.117 125 D HA -0.178 4.463 4.640 0.001 0.000 0.197 125 D C 1.772 178.044 176.300 -0.047 0.000 0.987 125 D CA 1.425 55.372 54.000 -0.089 0.000 0.829 125 D CB -0.161 40.607 40.800 -0.053 0.000 0.961 125 D HN 0.431 nan 8.370 nan 0.000 0.460 126 D N 0.375 120.751 120.400 -0.039 0.000 2.123 126 D HA -0.100 4.540 4.640 0.001 0.000 0.196 126 D C 2.322 178.687 176.300 0.108 0.000 0.992 126 D CA 0.534 54.577 54.000 0.071 0.000 0.833 126 D CB -0.155 40.712 40.800 0.113 0.000 0.954 126 D HN 0.310 nan 8.370 nan 0.000 0.455 127 I N 0.777 121.280 120.570 -0.111 0.000 2.286 127 I HA -0.201 3.969 4.170 0.001 0.000 0.245 127 I C 2.279 178.398 176.117 0.005 0.000 1.104 127 I CA 0.886 62.089 61.300 -0.162 0.000 1.397 127 I CB -0.119 37.535 38.000 -0.577 0.000 1.072 127 I HN -0.096 nan 8.210 nan 0.000 0.417 128 K N 0.714 121.067 120.400 -0.079 0.000 2.063 128 K HA -0.248 4.073 4.320 0.001 0.000 0.208 128 K C 2.078 178.681 176.600 0.006 0.000 1.048 128 K CA 1.624 57.865 56.287 -0.077 0.000 0.928 128 K CB -0.194 32.235 32.500 -0.118 0.000 0.713 128 K HN 0.319 nan 8.250 nan 0.000 0.442 129 E N -0.001 120.235 120.200 0.060 0.000 2.077 129 E HA -0.221 4.129 4.350 0.001 0.000 0.193 129 E C 1.807 178.503 176.600 0.160 0.000 0.989 129 E CA 1.033 57.488 56.400 0.091 0.000 0.800 129 E CB -0.095 29.668 29.700 0.105 0.000 0.746 129 E HN 0.394 nan 8.360 nan 0.000 0.452 130 W N 1.004 122.363 121.300 0.099 0.000 2.358 130 W HA -0.115 4.546 4.660 0.002 0.000 0.303 130 W C 1.676 178.274 176.519 0.132 0.000 1.208 130 W CA 1.297 58.751 57.345 0.181 0.000 1.274 130 W CB -0.212 29.480 29.460 0.387 0.000 1.138 130 W HN 0.051 nan 8.180 nan 0.000 0.515 131 L N 0.684 121.979 121.223 0.121 0.000 2.465 131 L HA -0.097 4.244 4.340 0.001 0.000 0.224 131 L C 2.213 179.003 176.870 -0.134 0.000 1.145 131 L CA 0.869 55.653 54.840 -0.094 0.000 0.834 131 L CB -0.729 41.286 42.059 -0.072 0.000 0.944 131 L HN 0.038 nan 8.230 nan 0.000 0.451 132 E N 0.750 120.897 120.200 -0.089 0.000 2.114 132 E HA -0.258 4.093 4.350 0.001 0.000 0.199 132 E C 0.724 177.277 176.600 -0.079 0.000 1.008 132 E CA 1.606 57.961 56.400 -0.075 0.000 0.810 132 E CB -0.194 29.480 29.700 -0.043 0.000 0.739 132 E HN 0.654 nan 8.360 nan 0.000 0.456 133 D N -0.431 119.900 120.400 -0.114 0.000 2.491 133 D HA 0.020 4.661 4.640 0.001 0.000 0.228 133 D C 0.653 176.900 176.300 -0.089 0.000 1.183 133 D CA 0.023 53.967 54.000 -0.093 0.000 0.827 133 D CB 0.338 41.078 40.800 -0.100 0.000 0.989 133 D HN -0.037 nan 8.370 nan 0.000 0.494 134 K N 0.405 120.763 120.400 -0.070 0.000 2.402 134 K HA 0.378 4.699 4.320 0.001 0.000 0.204 134 K C 0.888 177.581 176.600 0.155 0.000 1.056 134 K CA 0.049 56.358 56.287 0.037 0.000 1.069 134 K CB 1.950 34.435 32.500 -0.024 0.000 0.888 134 K HN 0.335 nan 8.250 nan 0.000 0.546 135 G N 1.481 110.343 108.800 0.103 0.000 2.484 135 G HA2 -0.144 3.817 3.960 0.001 0.000 0.685 135 G HA3 -0.144 3.817 3.960 0.001 0.000 0.685 135 G C -1.372 173.601 174.900 0.122 0.000 1.294 135 G CA -1.069 44.128 45.100 0.161 0.000 0.879 135 G HN 0.070 nan 8.290 nan 0.000 0.646 136 Q N -0.376 119.480 119.800 0.093 0.000 2.271 136 Q HA 0.407 4.747 4.340 0.001 0.000 0.273 136 Q C 0.266 176.242 176.000 -0.040 0.000 1.051 136 Q CA -0.024 55.783 55.803 0.007 0.000 0.901 136 Q CB 1.442 30.187 28.738 0.013 0.000 1.174 136 Q HN 0.481 nan 8.270 nan 0.000 0.385 137 V N 4.465 124.264 119.914 -0.192 0.000 2.581 137 V HA 0.185 4.306 4.120 0.001 0.000 0.303 137 V C 0.665 176.623 176.094 -0.227 0.000 1.041 137 V CA -0.401 61.692 62.300 -0.345 0.000 0.907 137 V CB 1.716 33.228 31.823 -0.517 0.000 0.994 137 V HN 0.785 nan 8.190 nan 0.000 0.442 138 L N 2.632 123.730 121.223 -0.209 0.000 2.556 138 L HA 0.382 4.723 4.340 0.001 0.000 0.226 138 L C 0.447 177.218 176.870 -0.166 0.000 1.089 138 L CA 0.461 55.233 54.840 -0.114 0.000 0.864 138 L CB 0.271 42.308 42.059 -0.037 0.000 1.067 138 L HN 0.796 nan 8.230 nan 0.000 0.477 139 N N -0.300 118.186 118.700 -0.356 0.000 2.636 139 N HA 0.421 5.161 4.740 0.001 0.000 0.261 139 N C -1.674 173.587 175.510 -0.415 0.000 1.195 139 N CA -0.419 52.350 53.050 -0.467 0.000 0.902 139 N CB 1.567 39.347 38.487 -1.179 0.000 1.627 139 N HN -0.052 nan 8.380 nan 0.000 0.491 140 I N 1.862 122.224 120.570 -0.347 0.000 2.468 140 I HA 0.293 4.464 4.170 0.001 0.000 0.284 140 I C -0.681 175.321 176.117 -0.191 0.000 1.038 140 I CA -0.543 60.587 61.300 -0.282 0.000 1.083 140 I CB 1.973 39.779 38.000 -0.323 0.000 1.223 140 I HN 0.470 nan 8.210 nan 0.000 0.443 141 Q N 7.712 127.463 119.800 -0.081 0.000 2.430 141 Q HA 0.470 4.811 4.340 0.001 0.000 0.245 141 Q C -0.969 175.004 176.000 -0.044 0.000 1.021 141 Q CA -0.661 55.155 55.803 0.022 0.000 0.867 141 Q CB 1.091 29.963 28.738 0.225 0.000 1.210 141 Q HN 0.629 nan 8.270 nan 0.000 0.487 142 M N 3.876 123.417 119.600 -0.099 0.000 2.194 142 M HA 0.245 4.726 4.480 0.001 0.000 0.347 142 M C -0.121 176.220 176.300 0.067 0.000 1.439 142 M CA 0.278 55.526 55.300 -0.086 0.000 1.131 142 M CB 0.531 32.909 32.600 -0.371 0.000 1.733 142 M HN 0.307 nan 8.290 nan 0.000 0.467 143 R N 3.470 124.031 120.500 0.101 0.000 2.389 143 R HA 0.422 4.763 4.340 0.001 0.000 0.295 143 R C -0.401 175.974 176.300 0.125 0.000 1.075 143 R CA -0.071 56.054 56.100 0.041 0.000 1.005 143 R CB 0.781 31.003 30.300 -0.130 0.000 0.987 143 R HN 0.646 nan 8.270 nan 0.000 0.452 144 R N 0.275 120.835 120.500 0.100 0.000 2.892 144 R HA 0.309 4.650 4.340 0.001 0.000 0.265 144 R C 0.088 176.429 176.300 0.069 0.000 1.025 144 R CA -0.791 55.370 56.100 0.101 0.000 0.982 144 R CB 1.811 32.173 30.300 0.104 0.000 1.185 144 R HN 0.670 nan 8.270 nan 0.000 0.484 145 T N -1.882 112.713 114.554 0.069 0.000 2.770 145 T HA 0.220 4.570 4.350 0.001 0.000 0.281 145 T C 1.373 176.125 174.700 0.085 0.000 0.981 145 T CA -0.692 61.455 62.100 0.079 0.000 0.955 145 T CB 0.434 69.356 68.868 0.091 0.000 1.060 145 T HN 0.429 nan 8.240 nan 0.000 0.531 146 L N 0.066 121.348 121.223 0.097 0.000 2.456 146 L HA 0.002 4.343 4.340 0.001 0.000 0.224 146 L C 1.946 178.761 176.870 -0.091 0.000 1.148 146 L CA 0.931 55.782 54.840 0.018 0.000 0.825 146 L CB -0.527 41.538 42.059 0.012 0.000 0.937 146 L HN 0.731 nan 8.230 nan 0.000 0.450 147 H N -0.128 118.952 119.070 0.017 0.000 2.505 147 H HA 0.118 4.674 4.556 0.001 0.000 0.289 147 H C 0.273 175.611 175.328 0.017 0.000 1.052 147 H CA -0.185 55.871 56.048 0.014 0.000 1.156 147 H CB 0.611 30.379 29.762 0.011 0.000 1.507 147 H HN 0.081 nan 8.280 nan 0.000 0.548 148 K N -0.554 119.899 120.400 0.087 0.000 3.281 148 K HA -0.141 4.180 4.320 0.001 0.000 0.295 148 K C 0.165 176.816 176.600 0.085 0.000 1.233 148 K CA 0.632 56.959 56.287 0.067 0.000 0.866 148 K CB -1.827 30.696 32.500 0.038 0.000 1.265 148 K HN 0.401 nan 8.250 nan 0.000 0.482 149 A N 0.788 123.669 122.820 0.101 0.000 2.327 149 A HA 0.531 4.852 4.320 0.001 0.000 0.283 149 A C -0.038 177.624 177.584 0.131 0.000 1.127 149 A CA -0.493 51.604 52.037 0.099 0.000 0.810 149 A CB 0.264 19.305 19.000 0.068 0.000 1.066 149 A HN 0.215 nan 8.150 nan 0.000 0.492 150 F N 1.821 121.753 119.950 -0.029 0.000 2.504 150 F HA 0.232 4.759 4.527 0.001 0.000 0.369 150 F C 1.097 176.868 175.800 -0.049 0.000 1.082 150 F CA -0.279 57.687 58.000 -0.056 0.000 1.216 150 F CB 0.708 39.659 39.000 -0.083 0.000 1.108 150 F HN 0.724 nan 8.300 nan 0.000 0.554 151 K N 3.736 123.840 120.400 -0.494 0.000 2.296 151 K HA 0.153 4.474 4.320 0.001 0.000 0.200 151 K C 1.380 177.518 176.600 -0.770 0.000 1.048 151 K CA 0.782 56.773 56.287 -0.493 0.000 0.966 151 K CB -0.135 32.202 32.500 -0.272 0.000 0.754 151 K HN 1.033 nan 8.250 nan 0.000 0.466 152 G N 1.262 109.062 108.800 -1.666 0.000 2.179 152 G HA2 -0.241 3.720 3.960 0.001 0.000 0.220 152 G HA3 -0.241 3.720 3.960 0.001 0.000 0.220 152 G C 0.046 174.620 174.900 -0.543 0.000 0.990 152 G CA 0.261 44.711 45.100 -1.083 0.000 0.646 152 G HN 0.385 nan 8.290 nan 0.000 0.517 153 S N -0.037 115.338 115.700 -0.543 0.000 2.566 153 S HA 0.889 5.360 4.470 0.001 0.000 0.298 153 S C -0.205 174.236 174.600 -0.266 0.000 1.083 153 S CA -0.225 57.753 58.200 -0.370 0.000 0.978 153 S CB 2.799 65.714 63.200 -0.475 0.000 1.073 153 S HN 1.600 nan 8.310 nan 0.000 0.491 154 I N -2.141 118.212 120.570 -0.361 0.000 3.191 154 I HA 0.726 4.897 4.170 0.001 0.000 0.313 154 I C -1.813 174.078 176.117 -0.376 0.000 1.193 154 I CA -1.686 59.425 61.300 -0.314 0.000 0.968 154 I CB 1.926 39.810 38.000 -0.194 0.000 1.262 154 I HN 0.656 nan 8.210 nan 0.000 0.456 155 F N 2.114 122.047 119.950 -0.027 0.000 2.482 155 F HA 0.695 5.223 4.527 0.002 0.000 0.331 155 F C -0.444 175.313 175.800 -0.071 0.000 1.115 155 F CA -1.146 56.864 58.000 0.016 0.000 0.955 155 F CB 2.346 41.397 39.000 0.085 0.000 1.136 155 F HN 0.108 nan 8.300 nan 0.000 0.452 156 V N 4.187 124.174 119.914 0.122 0.000 2.540 156 V HA 0.393 4.514 4.120 0.001 0.000 0.302 156 V C -0.628 175.378 176.094 -0.147 0.000 1.035 156 V CA -0.847 61.358 62.300 -0.159 0.000 0.873 156 V CB 2.033 33.629 31.823 -0.378 0.000 0.992 156 V HN 0.442 nan 8.190 nan 0.000 0.428 157 V N 5.572 125.330 119.914 -0.260 0.000 2.350 157 V HA 0.463 4.583 4.120 0.001 0.000 0.276 157 V C -0.257 175.709 176.094 -0.214 0.000 1.028 157 V CA -0.331 61.890 62.300 -0.132 0.000 0.860 157 V CB 0.848 32.574 31.823 -0.161 0.000 0.990 157 V HN 0.620 nan 8.190 nan 0.000 0.453 158 F N 3.149 123.070 119.950 -0.049 0.000 2.368 158 F HA 0.287 4.814 4.527 0.001 0.000 0.315 158 F C 1.761 177.549 175.800 -0.021 0.000 1.145 158 F CA -0.404 57.563 58.000 -0.055 0.000 1.095 158 F CB 0.745 39.721 39.000 -0.041 0.000 1.286 158 F HN 0.664 nan 8.300 nan 0.000 0.530 159 D N -0.761 119.755 120.400 0.193 0.000 2.178 159 D HA -0.077 4.564 4.640 0.001 0.000 0.202 159 D C 0.211 176.577 176.300 0.111 0.000 0.974 159 D CA 1.064 55.130 54.000 0.111 0.000 0.841 159 D CB -0.239 40.609 40.800 0.080 0.000 0.953 159 D HN 0.315 nan 8.370 nan 0.000 0.478 160 S N -1.199 114.581 115.700 0.134 0.000 2.588 160 S HA 0.403 4.874 4.470 0.001 0.000 0.275 160 S C 0.932 175.590 174.600 0.098 0.000 1.130 160 S CA -0.914 57.342 58.200 0.093 0.000 0.855 160 S CB 1.430 64.668 63.200 0.064 0.000 1.116 160 S HN -0.106 nan 8.310 nan 0.000 0.472 161 I N 0.933 121.554 120.570 0.085 0.000 2.264 161 I HA -0.126 4.045 4.170 0.001 0.000 0.248 161 I C 2.626 178.793 176.117 0.084 0.000 1.111 161 I CA 1.859 63.220 61.300 0.102 0.000 1.382 161 I CB -1.540 36.494 38.000 0.056 0.000 1.060 161 I HN 0.921 nan 8.210 nan 0.000 0.418 162 E N 1.618 121.847 120.200 0.047 0.000 2.058 162 E HA -0.169 4.182 4.350 0.001 0.000 0.194 162 E C 2.291 178.882 176.600 -0.015 0.000 0.997 162 E CA 2.081 58.497 56.400 0.026 0.000 0.801 162 E CB -0.233 29.479 29.700 0.021 0.000 0.746 162 E HN 0.331 nan 8.360 nan 0.000 0.450 163 S N 0.177 115.854 115.700 -0.037 0.000 2.368 163 S HA -0.149 4.322 4.470 0.001 0.000 0.225 163 S C 2.008 176.313 174.600 -0.491 0.000 1.030 163 S CA 1.182 59.290 58.200 -0.152 0.000 0.999 163 S CB -0.615 62.581 63.200 -0.006 0.000 0.844 163 S HN 0.527 nan 8.310 nan 0.000 0.459 164 A N 1.907 124.468 122.820 -0.432 0.000 1.877 164 A HA -0.142 4.179 4.320 0.001 0.000 0.216 164 A C 2.063 179.516 177.584 -0.218 0.000 1.186 164 A CA 1.483 53.198 52.037 -0.537 0.000 0.620 164 A CB -0.461 18.568 19.000 0.049 0.000 0.822 164 A HN 0.439 nan 8.150 nan 0.000 0.443 165 K N -0.417 120.048 120.400 0.108 0.000 2.057 165 K HA -0.166 4.155 4.320 0.001 0.000 0.207 165 K C 2.220 178.848 176.600 0.048 0.000 1.049 165 K CA 1.566 57.996 56.287 0.240 0.000 0.931 165 K CB -0.176 32.470 32.500 0.244 0.000 0.714 165 K HN 0.521 nan 8.250 nan 0.000 0.440 166 K N 0.567 120.957 120.400 -0.017 0.000 2.057 166 K HA -0.174 4.147 4.320 0.001 0.000 0.207 166 K C 2.057 178.631 176.600 -0.043 0.000 1.049 166 K CA 1.159 57.431 56.287 -0.026 0.000 0.931 166 K CB -0.164 32.320 32.500 -0.027 0.000 0.714 166 K HN 0.014 nan 8.250 nan 0.000 0.440 167 F N 1.201 120.994 119.950 -0.261 0.000 2.075 167 F HA -0.197 4.331 4.527 0.001 0.000 0.297 167 F C 1.820 177.529 175.800 -0.152 0.000 1.113 167 F CA 1.352 59.209 58.000 -0.237 0.000 1.218 167 F CB -0.452 38.280 39.000 -0.446 0.000 0.984 167 F HN -0.205 nan 8.300 nan 0.000 0.472 168 V N 0.681 120.460 119.914 -0.225 0.000 2.343 168 V HA -0.294 3.827 4.120 0.001 0.000 0.247 168 V C 2.087 178.078 176.094 -0.171 0.000 1.051 168 V CA 2.331 64.466 62.300 -0.275 0.000 1.036 168 V CB -0.791 30.810 31.823 -0.372 0.000 0.654 168 V HN 0.374 nan 8.190 nan 0.000 0.451 169 E N -0.414 119.736 120.200 -0.084 0.000 2.418 169 E HA -0.049 4.302 4.350 0.001 0.000 0.197 169 E C 0.560 177.114 176.600 -0.076 0.000 1.026 169 E CA 0.338 56.714 56.400 -0.039 0.000 0.862 169 E CB -0.132 29.573 29.700 0.008 0.000 0.799 169 E HN 0.497 nan 8.360 nan 0.000 0.518 170 T N 4.573 119.043 114.554 -0.140 0.000 2.751 170 T HA 0.105 4.456 4.350 0.001 0.000 0.290 170 T C -1.992 172.628 174.700 -0.132 0.000 0.919 170 T CA -1.071 60.950 62.100 -0.132 0.000 1.136 170 T CB 0.730 69.498 68.868 -0.168 0.000 0.875 170 T HN 0.082 nan 8.240 nan 0.000 0.532 171 P HA 0.301 nan 4.420 nan 0.000 0.276 171 P C 0.745 178.018 177.300 -0.045 0.000 1.244 171 P CA -0.220 62.846 63.100 -0.057 0.000 0.801 171 P CB 0.656 32.336 31.700 -0.034 0.000 1.006 172 G N 0.389 109.169 108.800 -0.034 0.000 2.249 172 G HA2 -0.240 3.721 3.960 0.001 0.000 0.273 172 G HA3 -0.240 3.721 3.960 0.001 0.000 0.273 172 G C 0.155 175.056 174.900 0.002 0.000 1.036 172 G CA -0.062 45.028 45.100 -0.016 0.000 0.824 172 G HN 0.661 nan 8.290 nan 0.000 0.504 173 Q N -0.427 119.370 119.800 -0.005 0.000 2.352 173 Q HA 0.515 4.856 4.340 0.001 0.000 0.260 173 Q C 0.326 176.392 176.000 0.111 0.000 0.976 173 Q CA 0.433 56.283 55.803 0.079 0.000 0.881 173 Q CB 0.878 29.649 28.738 0.054 0.000 1.235 173 Q HN 0.508 nan 8.270 nan 0.000 0.419 174 K N 1.567 122.105 120.400 0.229 0.000 2.508 174 K HA 0.269 4.590 4.320 0.001 0.000 0.260 174 K C -1.599 175.110 176.600 0.182 0.000 0.949 174 K CA -0.861 55.494 56.287 0.114 0.000 0.834 174 K CB 1.703 34.237 32.500 0.057 0.000 1.365 174 K HN 0.471 nan 8.250 nan 0.000 0.437 175 Y N 3.805 123.934 120.300 -0.286 0.000 2.593 175 Y HA 0.099 4.649 4.550 0.001 0.000 0.331 175 Y C -0.523 175.287 175.900 -0.150 0.000 0.986 175 Y CA -0.824 56.986 58.100 -0.483 0.000 1.262 175 Y CB 0.083 38.052 38.460 -0.819 0.000 1.098 175 Y HN 0.578 nan 8.280 nan 0.000 0.506 176 K N 3.674 123.896 120.400 -0.297 0.000 5.095 176 K HA -0.240 4.081 4.320 0.001 0.000 0.311 176 K C 0.400 176.918 176.600 -0.137 0.000 0.785 176 K CA 1.011 57.162 56.287 -0.226 0.000 0.935 176 K CB -2.054 30.229 32.500 -0.360 0.000 1.912 176 K HN 1.102 nan 8.250 nan 0.000 0.396 177 E N -1.904 118.260 120.200 -0.061 0.000 4.289 177 E HA -0.219 4.132 4.350 0.001 0.000 0.351 177 E C 0.215 176.791 176.600 -0.040 0.000 0.606 177 E CA 1.859 58.235 56.400 -0.040 0.000 1.464 177 E CB -1.936 27.739 29.700 -0.041 0.000 1.831 177 E HN 0.905 nan 8.360 nan 0.000 0.400 178 T N 1.615 116.137 114.554 -0.053 0.000 2.733 178 T HA 0.487 4.838 4.350 0.001 0.000 0.294 178 T C -0.216 174.429 174.700 -0.090 0.000 0.956 178 T CA 0.203 62.266 62.100 -0.063 0.000 0.987 178 T CB 1.130 69.963 68.868 -0.060 0.000 0.920 178 T HN 0.587 nan 8.240 nan 0.000 0.470 179 D N 3.280 123.635 120.400 -0.074 0.000 2.488 179 D HA 0.167 4.808 4.640 0.001 0.000 0.238 179 D C -0.469 175.754 176.300 -0.128 0.000 1.138 179 D CA 0.105 54.060 54.000 -0.075 0.000 0.873 179 D CB 0.474 41.244 40.800 -0.050 0.000 1.183 179 D HN 0.337 nan 8.370 nan 0.000 0.458 180 L N 2.916 124.056 121.223 -0.139 0.000 2.342 180 L HA 0.436 4.776 4.340 0.001 0.000 0.271 180 L C -0.690 176.114 176.870 -0.110 0.000 1.008 180 L CA -1.488 53.232 54.840 -0.199 0.000 0.818 180 L CB 1.586 43.469 42.059 -0.293 0.000 1.296 180 L HN 0.443 nan 8.230 nan 0.000 0.427 181 L N 3.634 124.802 121.223 -0.092 0.000 2.265 181 L HA 0.562 4.903 4.340 0.001 0.000 0.289 181 L C -0.811 176.082 176.870 0.037 0.000 1.033 181 L CA 0.264 55.109 54.840 0.008 0.000 0.814 181 L CB 0.722 42.829 42.059 0.081 0.000 1.203 181 L HN 0.353 nan 8.230 nan 0.000 0.423 182 I N 6.602 127.207 120.570 0.059 0.000 2.418 182 I HA 0.474 4.645 4.170 0.001 0.000 0.287 182 I C -0.866 175.335 176.117 0.140 0.000 1.008 182 I CA -0.419 60.936 61.300 0.092 0.000 1.104 182 I CB 1.507 39.487 38.000 -0.034 0.000 1.264 182 I HN 0.511 nan 8.210 nan 0.000 0.438 183 L N 5.217 126.589 121.223 0.248 0.000 2.434 183 L HA 0.520 4.860 4.340 0.001 0.000 0.260 183 L C -0.752 176.266 176.870 0.247 0.000 0.983 183 L CA -0.679 54.311 54.840 0.250 0.000 0.820 183 L CB 2.294 44.545 42.059 0.320 0.000 1.361 183 L HN 0.304 nan 8.230 nan 0.000 0.410 184 F N 1.186 121.273 119.950 0.229 0.000 2.506 184 F HA 0.013 4.541 4.527 0.001 0.000 0.351 184 F C 1.514 177.452 175.800 0.231 0.000 1.136 184 F CA 0.162 58.290 58.000 0.214 0.000 1.298 184 F CB 0.665 39.748 39.000 0.139 0.000 1.145 184 F HN 0.523 nan 8.300 nan 0.000 0.593 185 K N 1.918 122.556 120.400 0.397 0.000 2.077 185 K HA -0.279 4.042 4.320 0.001 0.000 0.213 185 K C 1.518 178.261 176.600 0.238 0.000 1.051 185 K CA 2.278 58.728 56.287 0.270 0.000 0.929 185 K CB -0.472 32.086 32.500 0.097 0.000 0.715 185 K HN 0.717 nan 8.250 nan 0.000 0.451 186 D N -0.032 120.493 120.400 0.209 0.000 2.092 186 D HA -0.157 4.483 4.640 0.001 0.000 0.193 186 D C 1.372 177.748 176.300 0.127 0.000 0.994 186 D CA 1.694 55.769 54.000 0.125 0.000 0.828 186 D CB -0.166 40.683 40.800 0.082 0.000 0.963 186 D HN 0.282 nan 8.370 nan 0.000 0.450 187 D N -0.878 119.635 120.400 0.188 0.000 2.182 187 D HA -0.181 4.460 4.640 0.001 0.000 0.201 187 D C 0.813 177.193 176.300 0.133 0.000 0.986 187 D CA 0.517 54.611 54.000 0.157 0.000 0.847 187 D CB -0.371 40.559 40.800 0.217 0.000 0.942 187 D HN 0.319 nan 8.370 nan 0.000 0.467 188 Y N 0.000 120.321 120.300 0.034 0.000 2.660 188 Y HA 0.000 4.551 4.550 0.001 0.000 0.201 188 Y CA 0.000 58.040 58.100 -0.100 0.000 1.940 188 Y CB 0.000 38.344 38.460 -0.194 0.000 1.050 188 Y HN 0.000 nan 8.280 nan 0.000 0.758