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 2zny_1_H DATA FIRST_RESID 25 DATA SEQUENCE LDEIDKKIIK ILQNDGKAPL REISKITGLA ESTIHERIRK LRESGVIKKF DATA SEQUENCE TAIIDPEALG YSMLAFILVK VKAGKYSEVA SNLAKYPEIV EVYETTGDYD DATA SEQUENCE MVVKIRTKNS EELNNFLDLI GSIPGVEGTH TMIVLKTHKE TTELPI 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 25 L HA 0.000 nan 4.340 nan 0.000 0.249 25 L C 0.000 176.870 176.870 0.000 0.000 1.165 25 L CA 0.000 54.840 54.840 -0.001 0.000 0.813 25 L CB 0.000 42.058 42.059 -0.001 0.000 0.961 26 D N 1.646 122.047 120.400 0.002 0.000 2.703 26 D HA -0.104 4.500 4.640 -0.060 0.000 0.225 26 D C 1.072 177.373 176.300 0.003 0.000 1.119 26 D CA 1.198 55.200 54.000 0.003 0.000 0.845 26 D CB 1.242 42.045 40.800 0.006 0.000 1.182 26 D HN 0.853 nan 8.370 nan 0.000 0.493 27 E N 3.308 123.509 120.200 0.003 0.000 2.097 27 E HA -0.205 4.109 4.350 -0.060 0.000 0.196 27 E C 1.773 178.376 176.600 0.005 0.000 1.000 27 E CA 1.397 57.799 56.400 0.003 0.000 0.804 27 E CB -0.108 29.594 29.700 0.003 0.000 0.740 27 E HN 0.593 nan 8.360 nan 0.000 0.454 28 I N 1.432 122.006 120.570 0.006 0.000 2.315 28 I HA -0.195 3.939 4.170 -0.060 0.000 0.248 28 I C 1.673 177.795 176.117 0.009 0.000 1.117 28 I CA 1.351 62.656 61.300 0.009 0.000 1.404 28 I CB -1.096 36.911 38.000 0.011 0.000 1.071 28 I HN 0.242 nan 8.210 nan 0.000 0.419 29 D N 0.852 121.257 120.400 0.008 0.000 2.178 29 D HA -0.172 4.431 4.640 -0.060 0.000 0.201 29 D C 2.121 178.423 176.300 0.003 0.000 0.980 29 D CA 0.987 54.991 54.000 0.007 0.000 0.842 29 D CB 0.127 40.930 40.800 0.005 0.000 0.948 29 D HN 0.384 nan 8.370 nan 0.000 0.472 30 K N 0.724 121.125 120.400 0.002 0.000 2.057 30 K HA -0.101 4.183 4.320 -0.060 0.000 0.206 30 K C 2.120 178.721 176.600 0.001 0.000 1.050 30 K CA 0.593 56.879 56.287 -0.001 0.000 0.935 30 K CB 0.023 32.522 32.500 -0.002 0.000 0.715 30 K HN -0.008 nan 8.250 nan 0.000 0.439 31 K N 1.268 121.671 120.400 0.005 0.000 2.097 31 K HA -0.073 4.211 4.320 -0.060 0.000 0.205 31 K C 2.050 178.657 176.600 0.011 0.000 1.050 31 K CA 0.883 57.174 56.287 0.007 0.000 0.938 31 K CB -0.017 32.489 32.500 0.009 0.000 0.718 31 K HN 0.027 nan 8.250 nan 0.000 0.442 32 I N 0.931 121.509 120.570 0.014 0.000 2.208 32 I HA -0.314 3.820 4.170 -0.060 0.000 0.245 32 I C 2.109 178.236 176.117 0.017 0.000 1.097 32 I CA 1.225 62.538 61.300 0.021 0.000 1.363 32 I CB -0.112 37.902 38.000 0.024 0.000 1.051 32 I HN 0.208 nan 8.210 nan 0.000 0.413 33 I N 0.621 121.193 120.570 0.003 0.000 2.202 33 I HA -0.322 3.812 4.170 -0.060 0.000 0.242 33 I C 2.604 178.714 176.117 -0.011 0.000 1.091 33 I CA 1.296 62.588 61.300 -0.013 0.000 1.368 33 I CB -0.410 37.577 38.000 -0.022 0.000 1.058 33 I HN 0.201 nan 8.210 nan 0.000 0.410 34 K N 1.540 121.938 120.400 -0.004 0.000 2.052 34 K HA -0.263 4.021 4.320 -0.060 0.000 0.215 34 K C 2.034 178.638 176.600 0.005 0.000 1.053 34 K CA 2.112 58.398 56.287 -0.001 0.000 0.934 34 K CB -0.205 32.296 32.500 0.003 0.000 0.717 34 K HN 0.160 nan 8.250 nan 0.000 0.450 35 I N 1.226 121.805 120.570 0.014 0.000 2.315 35 I HA -0.197 3.937 4.170 -0.060 0.000 0.248 35 I C 2.392 178.531 176.117 0.036 0.000 1.117 35 I CA 1.217 62.532 61.300 0.025 0.000 1.404 35 I CB -0.965 37.053 38.000 0.030 0.000 1.071 35 I HN 0.297 nan 8.210 nan 0.000 0.419 36 L N -0.217 121.029 121.223 0.037 0.000 2.179 36 L HA -0.135 4.169 4.340 -0.060 0.000 0.208 36 L C 2.628 179.498 176.870 -0.000 0.000 1.096 36 L CA 0.815 55.688 54.840 0.056 0.000 0.779 36 L CB -0.462 41.632 42.059 0.059 0.000 0.922 36 L HN 0.278 nan 8.230 nan 0.000 0.443 37 Q N -0.244 119.541 119.800 -0.026 0.000 2.046 37 Q HA -0.195 4.109 4.340 -0.060 0.000 0.200 37 Q C 2.008 178.002 176.000 -0.010 0.000 0.975 37 Q CA 1.430 57.210 55.803 -0.037 0.000 0.836 37 Q CB -0.194 28.522 28.738 -0.036 0.000 0.896 37 Q HN 0.501 nan 8.270 nan 0.000 0.428 38 N N 0.708 119.410 118.700 0.003 0.000 2.080 38 N HA -0.134 4.569 4.740 -0.060 0.000 0.189 38 N C -0.072 175.452 175.510 0.023 0.000 1.036 38 N CA 1.066 54.123 53.050 0.012 0.000 0.846 38 N CB 0.206 38.700 38.487 0.012 0.000 1.015 38 N HN 0.026 nan 8.380 nan 0.000 0.423 39 D N -0.706 119.714 120.400 0.035 0.000 2.438 39 D HA 0.317 4.921 4.640 -0.060 0.000 0.257 39 D C 0.744 177.094 176.300 0.084 0.000 1.148 39 D CA -0.448 53.581 54.000 0.049 0.000 0.902 39 D CB 0.855 41.679 40.800 0.040 0.000 1.062 39 D HN 0.273 nan 8.370 nan 0.000 0.518 40 G N 2.906 111.771 108.800 0.108 0.000 2.432 40 G HA2 -0.268 3.656 3.960 -0.060 0.000 0.219 40 G HA3 -0.268 3.656 3.960 -0.060 0.000 0.219 40 G C 1.435 176.460 174.900 0.208 0.000 1.135 40 G CA 0.567 45.800 45.100 0.221 0.000 0.767 40 G HN 0.374 nan 8.290 nan 0.000 0.550 41 K N 0.796 121.259 120.400 0.105 0.000 2.418 41 K HA 0.359 4.643 4.320 -0.060 0.000 0.195 41 K C 1.400 178.017 176.600 0.027 0.000 1.035 41 K CA 0.321 56.636 56.287 0.047 0.000 1.003 41 K CB -0.171 32.348 32.500 0.032 0.000 0.793 41 K HN 0.181 nan 8.250 nan 0.000 0.494 42 A N 2.938 125.785 122.820 0.047 0.000 2.517 42 A HA 0.099 4.383 4.320 -0.060 0.000 0.284 42 A C -2.168 175.427 177.584 0.019 0.000 1.195 42 A CA -0.910 51.147 52.037 0.033 0.000 0.873 42 A CB -0.845 18.181 19.000 0.043 0.000 1.055 42 A HN 0.136 nan 8.150 nan 0.000 0.538 43 P HA 0.073 nan 4.420 nan 0.000 0.268 43 P C 0.991 178.294 177.300 0.006 0.000 1.208 43 P CA -0.349 62.747 63.100 -0.006 0.000 0.777 43 P CB 0.450 32.148 31.700 -0.004 0.000 0.875 44 L N 1.068 122.295 121.223 0.006 0.000 2.137 44 L HA -0.274 4.030 4.340 -0.060 0.000 0.213 44 L C 2.514 179.399 176.870 0.025 0.000 1.085 44 L CA 1.751 56.604 54.840 0.022 0.000 0.760 44 L CB -0.613 41.473 42.059 0.045 0.000 0.893 44 L HN 0.407 nan 8.230 nan 0.000 0.434 45 R N -0.227 120.285 120.500 0.020 0.000 2.132 45 R HA -0.271 4.033 4.340 -0.060 0.000 0.233 45 R C 2.248 178.559 176.300 0.018 0.000 1.125 45 R CA 1.984 58.094 56.100 0.017 0.000 0.914 45 R CB -0.685 29.622 30.300 0.013 0.000 0.845 45 R HN 0.215 nan 8.270 nan 0.000 0.431 46 E N 1.242 121.451 120.200 0.016 0.000 2.097 46 E HA -0.185 4.129 4.350 -0.060 0.000 0.196 46 E C 1.863 178.475 176.600 0.019 0.000 1.000 46 E CA 1.476 57.886 56.400 0.016 0.000 0.804 46 E CB -0.333 29.377 29.700 0.016 0.000 0.740 46 E HN 0.381 nan 8.360 nan 0.000 0.454 47 I N -0.229 120.355 120.570 0.022 0.000 2.208 47 I HA -0.289 3.844 4.170 -0.060 0.000 0.245 47 I C 2.570 178.701 176.117 0.023 0.000 1.097 47 I CA 1.422 62.737 61.300 0.025 0.000 1.363 47 I CB -0.457 37.560 38.000 0.030 0.000 1.051 47 I HN 0.090 nan 8.210 nan 0.000 0.413 48 S N 0.315 116.028 115.700 0.023 0.000 2.371 48 S HA -0.186 4.248 4.470 -0.060 0.000 0.224 48 S C 2.028 176.638 174.600 0.016 0.000 1.029 48 S CA 1.260 59.472 58.200 0.021 0.000 0.978 48 S CB -0.126 63.087 63.200 0.022 0.000 0.833 48 S HN 0.274 nan 8.310 nan 0.000 0.466 49 K N 0.319 120.729 120.400 0.015 0.000 2.442 49 K HA 0.007 4.291 4.320 -0.060 0.000 0.199 49 K C 1.676 178.283 176.600 0.012 0.000 1.044 49 K CA 1.044 57.338 56.287 0.012 0.000 0.941 49 K CB -0.073 32.434 32.500 0.012 0.000 0.759 49 K HN 0.487 nan 8.250 nan 0.000 0.472 50 I N -1.647 118.931 120.570 0.013 0.000 3.194 50 I HA -0.131 4.003 4.170 -0.060 0.000 0.271 50 I C 2.082 178.207 176.117 0.012 0.000 1.150 50 I CA 0.443 61.751 61.300 0.012 0.000 1.440 50 I CB 0.036 38.044 38.000 0.013 0.000 1.276 50 I HN 0.100 nan 8.210 nan 0.000 0.457 51 T N -0.017 114.546 114.554 0.014 0.000 2.652 51 T HA -0.103 4.211 4.350 -0.060 0.000 0.267 51 T C 1.447 176.154 174.700 0.012 0.000 1.039 51 T CA 2.084 64.192 62.100 0.014 0.000 1.153 51 T CB -0.597 68.281 68.868 0.016 0.000 0.863 51 T HN 0.749 nan 8.240 nan 0.000 0.428 52 G N 0.223 109.030 108.800 0.012 0.000 2.131 52 G HA2 -0.074 3.850 3.960 -0.060 0.000 0.201 52 G HA3 -0.074 3.850 3.960 -0.060 0.000 0.201 52 G C -0.426 174.480 174.900 0.012 0.000 1.000 52 G CA 0.108 45.215 45.100 0.011 0.000 0.680 52 G HN 0.612 nan 8.290 nan 0.000 0.514 53 L N 0.620 121.851 121.223 0.014 0.000 2.333 53 L HA 0.898 5.202 4.340 -0.060 0.000 0.269 53 L C 0.891 177.771 176.870 0.017 0.000 1.010 53 L CA -0.547 54.302 54.840 0.016 0.000 0.818 53 L CB 1.572 43.642 42.059 0.018 0.000 1.306 53 L HN 0.599 nan 8.230 nan 0.000 0.430 54 A N 1.299 124.129 122.820 0.017 0.000 2.520 54 A HA 0.175 4.458 4.320 -0.060 0.000 0.245 54 A C 1.056 178.655 177.584 0.024 0.000 1.072 54 A CA 0.136 52.183 52.037 0.017 0.000 0.761 54 A CB -0.244 18.764 19.000 0.013 0.000 1.004 54 A HN 0.875 nan 8.150 nan 0.000 0.499 55 E N 2.438 122.654 120.200 0.026 0.000 2.515 55 E HA -0.071 4.243 4.350 -0.060 0.000 0.201 55 E C 1.021 177.654 176.600 0.054 0.000 1.071 55 E CA 1.003 57.427 56.400 0.039 0.000 0.880 55 E CB -0.056 29.665 29.700 0.035 0.000 0.828 55 E HN 0.511 nan 8.360 nan 0.000 0.540 56 S N 1.028 116.751 115.700 0.038 0.000 2.336 56 S HA -0.093 4.341 4.470 -0.060 0.000 0.216 56 S C 1.619 176.259 174.600 0.067 0.000 1.032 56 S CA 1.460 59.682 58.200 0.038 0.000 0.973 56 S CB -0.222 62.983 63.200 0.009 0.000 0.888 56 S HN 0.584 nan 8.310 nan 0.000 0.455 57 T N 0.556 115.138 114.554 0.046 0.000 3.829 57 T HA 0.210 4.524 4.350 -0.060 0.000 0.251 57 T C 0.630 175.360 174.700 0.050 0.000 1.030 57 T CA 0.280 62.407 62.100 0.045 0.000 0.954 57 T CB -0.375 68.510 68.868 0.029 0.000 1.120 57 T HN 0.196 nan 8.240 nan 0.000 0.633 58 I N -1.126 119.486 120.570 0.070 0.000 5.080 58 I HA 0.147 4.281 4.170 -0.060 0.000 0.356 58 I C 1.475 177.638 176.117 0.076 0.000 1.231 58 I CA 0.085 61.421 61.300 0.061 0.000 1.458 58 I CB -0.233 37.797 38.000 0.051 0.000 1.672 58 I HN 0.361 nan 8.210 nan 0.000 0.568 59 H N 1.279 120.356 119.070 0.012 0.000 2.465 59 H HA 0.117 4.638 4.556 -0.058 0.000 0.289 59 H C 1.953 177.290 175.328 0.015 0.000 1.022 59 H CA 1.428 57.481 56.048 0.009 0.000 1.340 59 H CB 0.817 30.580 29.762 0.001 0.000 1.437 59 H HN 0.037 nan 8.280 nan 0.000 0.539 60 E N 0.785 121.079 120.200 0.156 0.000 2.005 60 E HA -0.110 4.204 4.350 -0.060 0.000 0.191 60 E C 2.282 178.912 176.600 0.050 0.000 0.987 60 E CA 0.582 57.041 56.400 0.098 0.000 0.814 60 E CB -0.044 29.701 29.700 0.075 0.000 0.772 60 E HN 0.429 nan 8.360 nan 0.000 0.453 61 R N 0.546 121.071 120.500 0.041 0.000 2.133 61 R HA -0.153 4.150 4.340 -0.060 0.000 0.247 61 R C 2.474 178.788 176.300 0.024 0.000 1.151 61 R CA 0.907 57.025 56.100 0.029 0.000 0.971 61 R CB -0.818 29.498 30.300 0.028 0.000 0.866 61 R HN 0.284 nan 8.270 nan 0.000 0.447 62 I N 0.204 120.783 120.570 0.016 0.000 2.110 62 I HA -0.255 3.879 4.170 -0.060 0.000 0.236 62 I C 2.855 178.986 176.117 0.025 0.000 1.068 62 I CA 1.174 62.489 61.300 0.024 0.000 1.333 62 I CB -0.287 37.715 38.000 0.004 0.000 1.054 62 I HN 0.095 nan 8.210 nan 0.000 0.402 63 R N 1.278 121.769 120.500 -0.015 0.000 2.189 63 R HA -0.195 4.108 4.340 -0.060 0.000 0.223 63 R C 2.238 178.552 176.300 0.023 0.000 1.092 63 R CA 1.505 57.604 56.100 -0.002 0.000 0.989 63 R CB -0.048 30.232 30.300 -0.033 0.000 0.876 63 R HN 0.439 nan 8.270 nan 0.000 0.457 64 K N -0.043 120.372 120.400 0.024 0.000 2.025 64 K HA -0.106 4.178 4.320 -0.060 0.000 0.207 64 K C 1.962 178.574 176.600 0.020 0.000 1.049 64 K CA 1.318 57.619 56.287 0.024 0.000 0.933 64 K CB -0.563 31.951 32.500 0.023 0.000 0.714 64 K HN 0.093 nan 8.250 nan 0.000 0.438 65 L N 0.516 121.751 121.223 0.019 0.000 2.131 65 L HA -0.059 4.245 4.340 -0.060 0.000 0.210 65 L C 2.997 179.877 176.870 0.016 0.000 1.092 65 L CA 1.379 56.227 54.840 0.012 0.000 0.759 65 L CB -0.354 41.710 42.059 0.008 0.000 0.903 65 L HN 0.257 nan 8.230 nan 0.000 0.435 66 R N 0.149 120.671 120.500 0.036 0.000 2.093 66 R HA -0.083 4.221 4.340 -0.060 0.000 0.224 66 R C 1.693 178.016 176.300 0.040 0.000 1.101 66 R CA 0.969 57.102 56.100 0.055 0.000 0.979 66 R CB 0.138 30.499 30.300 0.102 0.000 0.877 66 R HN 0.340 nan 8.270 nan 0.000 0.441 67 E N -0.766 119.453 120.200 0.031 0.000 2.476 67 E HA -0.021 4.293 4.350 -0.060 0.000 0.191 67 E C 0.789 177.400 176.600 0.017 0.000 1.064 67 E CA 0.083 56.498 56.400 0.025 0.000 0.866 67 E CB 0.653 30.368 29.700 0.025 0.000 0.952 67 E HN 0.152 nan 8.360 nan 0.000 0.492 68 S N -1.318 114.391 115.700 0.014 0.000 2.539 68 S HA 0.196 4.630 4.470 -0.060 0.000 0.226 68 S C 1.386 175.988 174.600 0.003 0.000 1.054 68 S CA 0.842 59.047 58.200 0.008 0.000 0.910 68 S CB 0.647 63.851 63.200 0.007 0.000 0.818 68 S HN 0.363 nan 8.310 nan 0.000 0.490 69 G N 0.453 109.254 108.800 0.001 0.000 2.184 69 G HA2 -0.194 3.729 3.960 -0.060 0.000 0.206 69 G HA3 -0.194 3.729 3.960 -0.060 0.000 0.206 69 G C 0.211 175.100 174.900 -0.019 0.000 0.995 69 G CA 0.074 45.170 45.100 -0.008 0.000 0.651 69 G HN 0.653 nan 8.290 nan 0.000 0.511 70 V N 2.509 122.412 119.914 -0.018 0.000 2.159 70 V HA 0.470 4.554 4.120 -0.060 0.000 0.296 70 V C 0.481 176.545 176.094 -0.050 0.000 1.762 70 V CA 0.477 62.761 62.300 -0.027 0.000 1.708 70 V CB -0.776 31.037 31.823 -0.017 0.000 1.484 70 V HN 0.475 nan 8.190 nan 0.000 0.512 71 I N 1.206 121.733 120.570 -0.072 0.000 3.375 71 I HA -0.050 4.084 4.170 -0.060 0.000 0.273 71 I C 0.891 176.946 176.117 -0.103 0.000 1.532 71 I CA -0.115 61.103 61.300 -0.136 0.000 1.428 71 I CB 0.243 38.158 38.000 -0.141 0.000 2.085 71 I HN 0.307 nan 8.210 nan 0.000 0.385 72 K N 2.713 123.052 120.400 -0.101 0.000 2.001 72 K HA 0.045 4.329 4.320 -0.060 0.000 0.208 72 K C 0.639 177.208 176.600 -0.051 0.000 1.048 72 K CA 1.229 57.480 56.287 -0.060 0.000 0.932 72 K CB 0.444 32.915 32.500 -0.048 0.000 0.715 72 K HN 0.430 nan 8.250 nan 0.000 0.437 73 K N -0.864 119.476 120.400 -0.099 0.000 2.533 73 K HA 0.335 4.619 4.320 -0.060 0.000 0.284 73 K C -1.490 175.019 176.600 -0.152 0.000 1.025 73 K CA -0.724 55.541 56.287 -0.036 0.000 0.900 73 K CB 1.569 34.071 32.500 0.004 0.000 1.519 73 K HN -0.196 nan 8.250 nan 0.000 0.432 74 F N 0.430 120.374 119.950 -0.011 0.000 2.458 74 F HA 0.445 4.937 4.527 -0.059 0.000 0.336 74 F C 0.544 176.339 175.800 -0.008 0.000 1.114 74 F CA -0.216 57.778 58.000 -0.010 0.000 0.987 74 F CB 2.236 41.229 39.000 -0.013 0.000 1.130 74 F HN 0.277 nan 8.300 nan 0.000 0.458 75 T N 1.670 116.303 114.554 0.132 0.000 2.838 75 T HA 0.818 5.132 4.350 -0.060 0.000 0.292 75 T C -1.543 173.198 174.700 0.069 0.000 1.113 75 T CA -0.694 61.454 62.100 0.079 0.000 1.008 75 T CB 1.440 70.327 68.868 0.032 0.000 1.259 75 T HN 0.666 nan 8.240 nan 0.000 0.520 76 A N 3.287 126.135 122.820 0.047 0.000 2.293 76 A HA 0.616 4.900 4.320 -0.060 0.000 0.312 76 A C -0.083 177.515 177.584 0.023 0.000 1.309 76 A CA -0.640 51.419 52.037 0.036 0.000 0.839 76 A CB -0.064 18.956 19.000 0.033 0.000 1.155 76 A HN 0.703 nan 8.150 nan 0.000 0.501 77 I N 3.847 124.428 120.570 0.018 0.000 2.664 77 I HA 0.026 4.160 4.170 -0.060 0.000 0.284 77 I C 0.307 176.431 176.117 0.012 0.000 1.154 77 I CA 0.658 61.964 61.300 0.010 0.000 1.402 77 I CB -0.588 37.416 38.000 0.007 0.000 1.395 77 I HN 0.463 nan 8.210 nan 0.000 0.545 78 I N 5.516 126.092 120.570 0.011 0.000 2.488 78 I HA 0.143 4.276 4.170 -0.060 0.000 0.299 78 I C 0.729 176.857 176.117 0.018 0.000 0.984 78 I CA -0.618 60.692 61.300 0.017 0.000 1.250 78 I CB 1.359 39.373 38.000 0.023 0.000 1.389 78 I HN 0.529 nan 8.210 nan 0.000 0.488 79 D N 7.966 128.379 120.400 0.022 0.000 2.317 79 D HA 0.102 4.706 4.640 -0.060 0.000 0.252 79 D C -1.764 174.560 176.300 0.040 0.000 1.174 79 D CA -1.659 52.355 54.000 0.023 0.000 0.866 79 D CB 1.788 42.598 40.800 0.017 0.000 1.127 79 D HN 0.269 nan 8.370 nan 0.000 0.467 80 P HA -0.114 nan 4.420 nan 0.000 0.226 80 P C 0.887 178.251 177.300 0.107 0.000 1.153 80 P CA 0.593 63.754 63.100 0.101 0.000 0.777 80 P CB 0.555 32.303 31.700 0.081 0.000 0.794 81 E N 1.014 121.246 120.200 0.052 0.000 2.058 81 E HA -0.155 4.159 4.350 -0.060 0.000 0.194 81 E C 2.166 178.776 176.600 0.016 0.000 0.997 81 E CA 1.574 57.989 56.400 0.025 0.000 0.801 81 E CB -1.050 28.656 29.700 0.010 0.000 0.746 81 E HN 0.254 nan 8.360 nan 0.000 0.450 82 A N 0.676 123.511 122.820 0.025 0.000 2.125 82 A HA -0.093 4.191 4.320 -0.060 0.000 0.219 82 A C 2.122 179.718 177.584 0.020 0.000 1.156 82 A CA 0.926 52.973 52.037 0.018 0.000 0.671 82 A CB -0.403 18.610 19.000 0.021 0.000 0.794 82 A HN 0.180 nan 8.150 nan 0.000 0.459 83 L N -2.919 118.331 121.223 0.045 0.000 2.664 83 L HA 0.365 4.668 4.340 -0.060 0.000 0.233 83 L C 1.631 178.438 176.870 -0.104 0.000 1.113 83 L CA 0.538 55.408 54.840 0.051 0.000 0.896 83 L CB 0.304 42.483 42.059 0.201 0.000 1.163 83 L HN 0.470 nan 8.230 nan 0.000 0.497 84 G N -0.982 107.731 108.800 -0.145 0.000 2.284 84 G HA2 -0.271 3.653 3.960 -0.060 0.000 0.201 84 G HA3 -0.271 3.653 3.960 -0.060 0.000 0.201 84 G C -0.031 174.663 174.900 -0.344 0.000 0.998 84 G CA -0.584 44.342 45.100 -0.290 0.000 0.651 84 G HN 0.204 nan 8.290 nan 0.000 0.489 85 Y N 3.008 123.304 120.300 -0.006 0.000 2.530 85 Y HA 0.383 4.911 4.550 -0.038 0.000 0.340 85 Y C 1.739 177.627 175.900 -0.021 0.000 1.247 85 Y CA 0.443 58.535 58.100 -0.013 0.000 1.727 85 Y CB 0.422 38.870 38.460 -0.019 0.000 1.613 85 Y HN 0.266 nan 8.280 nan 0.000 0.464 86 S N 0.239 115.964 115.700 0.042 0.000 2.577 86 S HA 0.265 4.698 4.470 -0.060 0.000 0.219 86 S C 0.126 174.738 174.600 0.021 0.000 0.962 86 S CA -0.365 57.847 58.200 0.019 0.000 0.921 86 S CB 0.062 63.255 63.200 -0.011 0.000 0.789 86 S HN 0.463 nan 8.310 nan 0.000 0.497 87 M N 2.245 121.873 119.600 0.047 0.000 2.253 87 M HA 0.678 5.121 4.480 -0.060 0.000 0.314 87 M C -1.607 174.693 176.300 0.001 0.000 1.019 87 M CA -1.244 54.071 55.300 0.025 0.000 0.932 87 M CB 1.945 34.569 32.600 0.040 0.000 1.606 87 M HN 0.284 nan 8.290 nan 0.000 0.430 88 L N 4.304 125.500 121.223 -0.044 0.000 2.482 88 L HA 0.999 5.302 4.340 -0.060 0.000 0.269 88 L C -1.829 174.952 176.870 -0.149 0.000 0.967 88 L CA -0.026 54.748 54.840 -0.111 0.000 0.851 88 L CB 1.503 43.492 42.059 -0.117 0.000 1.242 88 L HN 0.784 nan 8.230 nan 0.000 0.404 89 A N 3.926 126.621 122.820 -0.208 0.000 2.498 89 A HA 0.822 5.106 4.320 -0.060 0.000 0.298 89 A C -1.512 175.872 177.584 -0.334 0.000 1.075 89 A CA -0.467 51.452 52.037 -0.196 0.000 0.714 89 A CB 0.932 19.874 19.000 -0.096 0.000 1.299 89 A HN 0.541 nan 8.150 nan 0.000 0.407 90 F N 0.571 120.486 119.950 -0.057 0.000 2.394 90 F HA 0.585 5.075 4.527 -0.062 0.000 0.340 90 F C 0.196 175.944 175.800 -0.088 0.000 1.105 90 F CA -0.071 57.896 58.000 -0.055 0.000 1.124 90 F CB 1.512 40.485 39.000 -0.045 0.000 1.145 90 F HN 0.289 nan 8.300 nan 0.000 0.505 91 I N 4.545 125.185 120.570 0.118 0.000 2.389 91 I HA 0.272 4.406 4.170 -0.060 0.000 0.288 91 I C -0.750 175.383 176.117 0.027 0.000 0.999 91 I CA -0.501 60.816 61.300 0.029 0.000 1.129 91 I CB 1.210 39.217 38.000 0.012 0.000 1.288 91 I HN 0.306 nan 8.210 nan 0.000 0.444 92 L N 6.681 127.856 121.223 -0.080 0.000 2.331 92 L HA 0.523 4.827 4.340 -0.060 0.000 0.278 92 L C -0.400 176.436 176.870 -0.057 0.000 1.106 92 L CA -0.655 54.073 54.840 -0.188 0.000 0.824 92 L CB 1.255 42.938 42.059 -0.626 0.000 1.142 92 L HN 0.323 nan 8.230 nan 0.000 0.443 93 V N 3.733 123.727 119.914 0.135 0.000 2.588 93 V HA 0.353 4.437 4.120 -0.060 0.000 0.304 93 V C -0.067 176.234 176.094 0.346 0.000 1.042 93 V CA -0.921 61.517 62.300 0.230 0.000 0.877 93 V CB 2.252 34.161 31.823 0.145 0.000 0.996 93 V HN 0.665 nan 8.190 nan 0.000 0.425 94 K N 2.773 123.357 120.400 0.307 0.000 2.130 94 K HA 0.822 5.105 4.320 -0.060 0.000 0.268 94 K C -1.331 175.303 176.600 0.056 0.000 0.983 94 K CA -0.534 55.842 56.287 0.149 0.000 0.893 94 K CB 2.059 34.585 32.500 0.044 0.000 1.066 94 K HN 0.460 nan 8.250 nan 0.000 0.450 95 V N 3.006 122.914 119.914 -0.010 0.000 2.733 95 V HA 0.215 4.299 4.120 -0.060 0.000 0.306 95 V C -0.328 175.628 176.094 -0.229 0.000 1.084 95 V CA -1.118 61.089 62.300 -0.155 0.000 0.905 95 V CB 1.796 33.437 31.823 -0.303 0.000 1.010 95 V HN 0.691 nan 8.190 nan 0.000 0.424 96 K N 2.649 122.925 120.400 -0.207 0.000 2.355 96 K HA 0.552 4.835 4.320 -0.060 0.000 0.270 96 K C 0.476 176.937 176.600 -0.233 0.000 1.003 96 K CA 0.051 56.247 56.287 -0.152 0.000 0.957 96 K CB 1.060 33.501 32.500 -0.098 0.000 0.939 96 K HN 0.960 nan 8.250 nan 0.000 0.482 97 A N 2.002 124.778 122.820 -0.073 0.000 2.531 97 A HA 0.316 4.600 4.320 -0.060 0.000 0.236 97 A C 1.017 178.607 177.584 0.011 0.000 1.062 97 A CA 0.750 52.814 52.037 0.045 0.000 0.760 97 A CB -0.447 18.609 19.000 0.093 0.000 0.995 97 A HN 1.068 nan 8.150 nan 0.000 0.501 98 G N 1.083 109.956 108.800 0.120 0.000 2.160 98 G HA2 -0.197 3.726 3.960 -0.060 0.000 0.251 98 G HA3 -0.197 3.726 3.960 -0.060 0.000 0.251 98 G C 0.386 175.298 174.900 0.021 0.000 1.008 98 G CA 0.636 45.791 45.100 0.092 0.000 0.724 98 G HN 0.746 nan 8.290 nan 0.000 0.514 99 K N -1.131 119.213 120.400 -0.094 0.000 2.562 99 K HA 0.247 4.531 4.320 -0.060 0.000 0.201 99 K C 1.178 177.679 176.600 -0.164 0.000 1.131 99 K CA -0.223 55.982 56.287 -0.137 0.000 1.059 99 K CB 0.197 32.595 32.500 -0.171 0.000 0.913 99 K HN 0.388 nan 8.250 nan 0.000 0.563 100 Y N 1.633 121.945 120.300 0.019 0.000 2.293 100 Y HA -0.207 4.305 4.550 -0.064 0.000 0.291 100 Y C 2.507 178.417 175.900 0.017 0.000 1.137 100 Y CA 1.749 59.863 58.100 0.023 0.000 1.202 100 Y CB -0.226 38.249 38.460 0.025 0.000 0.990 100 Y HN 0.037 nan 8.280 nan 0.000 0.537 101 S N -0.039 115.751 115.700 0.151 0.000 2.395 101 S HA -0.147 4.287 4.470 -0.060 0.000 0.225 101 S C 1.596 176.222 174.600 0.043 0.000 1.027 101 S CA 1.127 59.380 58.200 0.088 0.000 0.965 101 S CB -0.401 62.842 63.200 0.072 0.000 0.812 101 S HN 0.694 nan 8.310 nan 0.000 0.482 102 E N 1.118 121.334 120.200 0.026 0.000 2.400 102 E HA 0.108 4.422 4.350 -0.060 0.000 0.195 102 E C 1.646 178.247 176.600 0.001 0.000 1.012 102 E CA 0.368 56.771 56.400 0.006 0.000 0.875 102 E CB -0.316 29.383 29.700 -0.001 0.000 0.859 102 E HN 0.392 nan 8.360 nan 0.000 0.498 103 V N 1.802 121.717 119.914 0.002 0.000 2.379 103 V HA -0.147 3.937 4.120 -0.060 0.000 0.245 103 V C 2.531 178.640 176.094 0.025 0.000 1.044 103 V CA 1.798 64.100 62.300 0.004 0.000 1.036 103 V CB -0.312 31.495 31.823 -0.027 0.000 0.664 103 V HN 0.427 nan 8.190 nan 0.000 0.453 104 A N 0.698 123.542 122.820 0.039 0.000 1.897 104 A HA -0.152 4.132 4.320 -0.060 0.000 0.215 104 A C 2.465 180.049 177.584 0.000 0.000 1.181 104 A CA 1.968 54.025 52.037 0.034 0.000 0.620 104 A CB -0.638 18.394 19.000 0.053 0.000 0.821 104 A HN 0.639 nan 8.150 nan 0.000 0.443 105 S N 0.176 115.872 115.700 -0.007 0.000 2.453 105 S HA -0.130 4.304 4.470 -0.060 0.000 0.231 105 S C 1.773 176.338 174.600 -0.059 0.000 1.005 105 S CA 0.895 59.076 58.200 -0.032 0.000 0.949 105 S CB -0.522 62.662 63.200 -0.027 0.000 0.774 105 S HN 0.604 nan 8.310 nan 0.000 0.510 106 N N 2.130 120.804 118.700 -0.043 0.000 2.120 106 N HA -0.024 4.680 4.740 -0.060 0.000 0.188 106 N C 1.617 177.079 175.510 -0.080 0.000 1.024 106 N CA 1.441 54.452 53.050 -0.065 0.000 0.852 106 N CB -0.408 38.072 38.487 -0.011 0.000 1.003 106 N HN 0.472 nan 8.380 nan 0.000 0.424 107 L N 0.722 121.943 121.223 -0.003 0.000 2.007 107 L HA -0.031 4.273 4.340 -0.060 0.000 0.205 107 L C 2.720 179.587 176.870 -0.006 0.000 1.073 107 L CA 1.119 55.993 54.840 0.056 0.000 0.744 107 L CB -0.832 41.257 42.059 0.049 0.000 0.898 107 L HN 0.056 nan 8.230 nan 0.000 0.435 108 A N 0.569 123.361 122.820 -0.047 0.000 1.909 108 A HA -0.336 3.947 4.320 -0.060 0.000 0.221 108 A C 2.279 179.807 177.584 -0.092 0.000 1.223 108 A CA 2.452 54.447 52.037 -0.070 0.000 0.658 108 A CB -0.737 18.222 19.000 -0.070 0.000 0.831 108 A HN 0.383 nan 8.150 nan 0.000 0.462 109 K N -1.656 118.649 120.400 -0.160 0.000 2.293 109 K HA -0.161 4.123 4.320 -0.060 0.000 0.204 109 K C -0.321 176.149 176.600 -0.217 0.000 1.045 109 K CA 0.909 57.063 56.287 -0.221 0.000 0.933 109 K CB -0.335 31.972 32.500 -0.321 0.000 0.736 109 K HN 0.687 nan 8.250 nan 0.000 0.463 110 Y N 0.966 121.249 120.300 -0.027 0.000 2.480 110 Y HA 0.021 4.530 4.550 -0.068 0.000 0.341 110 Y C -1.495 174.355 175.900 -0.083 0.000 1.031 110 Y CA -2.288 55.794 58.100 -0.031 0.000 1.295 110 Y CB 0.840 39.266 38.460 -0.056 0.000 1.162 110 Y HN 0.004 nan 8.280 nan 0.000 0.523 111 P HA -0.193 nan 4.420 nan 0.000 0.218 111 P C 0.747 177.990 177.300 -0.095 0.000 1.148 111 P CA 1.423 64.530 63.100 0.012 0.000 0.822 111 P CB 0.370 32.100 31.700 0.050 0.000 0.784 112 E N -1.006 119.120 120.200 -0.123 0.000 2.268 112 E HA -0.049 4.265 4.350 -0.060 0.000 0.195 112 E C 0.393 176.790 176.600 -0.337 0.000 0.995 112 E CA 0.552 56.765 56.400 -0.312 0.000 0.836 112 E CB -0.671 28.726 29.700 -0.506 0.000 0.763 112 E HN 0.254 nan 8.360 nan 0.000 0.491 113 I N 0.236 120.662 120.570 -0.239 0.000 2.352 113 I HA -0.001 4.133 4.170 -0.060 0.000 0.290 113 I C 0.993 177.014 176.117 -0.159 0.000 1.036 113 I CA 0.058 61.241 61.300 -0.195 0.000 1.336 113 I CB 1.544 39.474 38.000 -0.117 0.000 1.407 113 I HN -0.193 nan 8.210 nan 0.000 0.497 114 V N 5.171 124.983 119.914 -0.170 0.000 3.263 114 V HA 0.222 4.306 4.120 -0.060 0.000 0.248 114 V C 0.461 176.469 176.094 -0.144 0.000 1.145 114 V CA 0.770 62.979 62.300 -0.150 0.000 1.107 114 V CB -0.104 31.625 31.823 -0.157 0.000 0.797 114 V HN 0.741 nan 8.190 nan 0.000 0.467 115 E N -0.784 119.318 120.200 -0.163 0.000 2.321 115 E HA 0.597 4.911 4.350 -0.060 0.000 0.278 115 E C -1.776 174.652 176.600 -0.287 0.000 0.902 115 E CA -0.349 55.891 56.400 -0.267 0.000 0.758 115 E CB 3.113 32.724 29.700 -0.148 0.000 1.213 115 E HN -0.038 nan 8.360 nan 0.000 0.426 116 V N 2.716 122.361 119.914 -0.448 0.000 2.569 116 V HA 0.438 4.521 4.120 -0.060 0.000 0.301 116 V C -1.415 174.443 176.094 -0.394 0.000 1.044 116 V CA -0.851 61.285 62.300 -0.274 0.000 0.874 116 V CB 0.665 32.410 31.823 -0.130 0.000 1.002 116 V HN 0.599 nan 8.190 nan 0.000 0.424 117 Y N 1.359 121.692 120.300 0.055 0.000 2.536 117 Y HA 0.616 5.150 4.550 -0.028 0.000 0.347 117 Y C 0.140 176.076 175.900 0.060 0.000 1.000 117 Y CA -0.826 57.303 58.100 0.048 0.000 1.051 117 Y CB 2.144 40.630 38.460 0.043 0.000 1.259 117 Y HN 0.595 nan 8.280 nan 0.000 0.468 118 E N 1.318 121.649 120.200 0.220 0.000 2.191 118 E HA 0.558 4.872 4.350 -0.060 0.000 0.278 118 E C -1.031 175.634 176.600 0.109 0.000 0.972 118 E CA -0.466 56.022 56.400 0.148 0.000 0.804 118 E CB 1.087 30.837 29.700 0.083 0.000 1.110 118 E HN 0.721 nan 8.360 nan 0.000 0.394 119 T N -0.175 114.436 114.554 0.095 0.000 2.865 119 T HA 0.460 4.773 4.350 -0.060 0.000 0.294 119 T C 0.155 174.880 174.700 0.043 0.000 1.119 119 T CA -1.009 61.126 62.100 0.057 0.000 1.007 119 T CB 1.299 70.203 68.868 0.059 0.000 1.225 119 T HN 0.449 nan 8.240 nan 0.000 0.515 120 T N -1.371 113.195 114.554 0.021 0.000 2.788 120 T HA 0.654 4.968 4.350 -0.060 0.000 0.287 120 T C 0.887 175.611 174.700 0.040 0.000 1.007 120 T CA 0.175 62.285 62.100 0.017 0.000 1.005 120 T CB 0.215 69.083 68.868 -0.000 0.000 1.012 120 T HN 2.171 nan 8.240 nan 0.000 0.530 121 G N 0.783 109.603 108.800 0.033 0.000 2.592 121 G HA2 -0.109 3.815 3.960 -0.060 0.000 0.684 121 G HA3 -0.109 3.815 3.960 -0.060 0.000 0.684 121 G C 0.052 174.972 174.900 0.032 0.000 1.291 121 G CA 0.212 45.339 45.100 0.044 0.000 0.891 121 G HN 0.849 nan 8.290 nan 0.000 0.544 122 D N -0.871 119.525 120.400 -0.007 0.000 2.116 122 D HA -0.082 4.522 4.640 -0.060 0.000 0.193 122 D C 1.114 177.309 176.300 -0.175 0.000 0.998 122 D CA 1.632 55.557 54.000 -0.125 0.000 0.836 122 D CB -0.182 40.488 40.800 -0.217 0.000 0.951 122 D HN 0.447 nan 8.370 nan 0.000 0.449 123 Y N 0.104 120.432 120.300 0.047 0.000 2.314 123 Y HA 0.186 4.700 4.550 -0.060 0.000 0.334 123 Y C 1.464 177.416 175.900 0.086 0.000 1.266 123 Y CA 0.080 58.221 58.100 0.068 0.000 1.391 123 Y CB 0.860 39.361 38.460 0.069 0.000 1.306 123 Y HN -0.061 nan 8.280 nan 0.000 0.558 124 D N 0.167 120.742 120.400 0.292 0.000 2.415 124 D HA 0.151 4.755 4.640 -0.060 0.000 0.269 124 D C -0.174 176.274 176.300 0.247 0.000 1.099 124 D CA 0.641 54.797 54.000 0.259 0.000 0.865 124 D CB 0.757 41.781 40.800 0.373 0.000 1.359 124 D HN 0.442 nan 8.370 nan 0.000 0.506 125 M N 1.026 120.768 119.600 0.237 0.000 2.530 125 M HA 0.414 4.857 4.480 -0.060 0.000 0.307 125 M C -1.219 175.185 176.300 0.173 0.000 1.161 125 M CA -0.786 54.633 55.300 0.199 0.000 0.903 125 M CB 3.761 36.468 32.600 0.178 0.000 1.711 125 M HN -0.386 nan 8.290 nan 0.000 0.451 126 V N 2.630 122.661 119.914 0.194 0.000 2.540 126 V HA 0.637 4.721 4.120 -0.060 0.000 0.302 126 V C -0.817 175.429 176.094 0.253 0.000 1.035 126 V CA -0.752 61.672 62.300 0.207 0.000 0.873 126 V CB 2.081 34.026 31.823 0.202 0.000 0.992 126 V HN 0.620 nan 8.190 nan 0.000 0.428 127 V N 4.043 124.089 119.914 0.219 0.000 2.540 127 V HA 0.510 4.594 4.120 -0.060 0.000 0.302 127 V C -0.313 175.857 176.094 0.126 0.000 1.035 127 V CA -0.997 61.381 62.300 0.129 0.000 0.873 127 V CB 2.115 33.961 31.823 0.039 0.000 0.992 127 V HN 0.866 nan 8.190 nan 0.000 0.428 128 K N 5.124 125.531 120.400 0.012 0.000 2.281 128 K HA 0.620 4.904 4.320 -0.060 0.000 0.272 128 K C -1.032 175.433 176.600 -0.225 0.000 1.048 128 K CA -0.099 56.064 56.287 -0.207 0.000 0.898 128 K CB 1.013 33.428 32.500 -0.141 0.000 1.128 128 K HN 0.705 nan 8.250 nan 0.000 0.460 129 I N 3.506 123.915 120.570 -0.269 0.000 2.530 129 I HA 0.505 4.639 4.170 -0.060 0.000 0.297 129 I C -1.084 174.887 176.117 -0.243 0.000 1.011 129 I CA -0.833 60.308 61.300 -0.265 0.000 1.107 129 I CB 1.125 38.963 38.000 -0.271 0.000 1.285 129 I HN 0.627 nan 8.210 nan 0.000 0.436 130 R N 5.169 125.521 120.500 -0.247 0.000 2.476 130 R HA 0.501 4.804 4.340 -0.060 0.000 0.305 130 R C -1.014 175.259 176.300 -0.045 0.000 0.965 130 R CA -0.649 55.353 56.100 -0.162 0.000 0.867 130 R CB 2.090 32.249 30.300 -0.234 0.000 1.176 130 R HN 0.767 nan 8.270 nan 0.000 0.447 131 T N -1.703 112.951 114.554 0.166 0.000 2.901 131 T HA 0.316 4.630 4.350 -0.060 0.000 0.293 131 T C 0.946 175.844 174.700 0.330 0.000 1.084 131 T CA -1.077 61.243 62.100 0.366 0.000 1.008 131 T CB 2.110 71.141 68.868 0.272 0.000 1.170 131 T HN 0.265 nan 8.240 nan 0.000 0.509 132 K N 1.444 121.933 120.400 0.148 0.000 2.020 132 K HA -0.062 4.222 4.320 -0.060 0.000 0.212 132 K C 0.528 177.113 176.600 -0.024 0.000 1.050 132 K CA 1.830 58.050 56.287 -0.112 0.000 0.929 132 K CB -0.592 31.808 32.500 -0.166 0.000 0.714 132 K HN 0.890 nan 8.250 nan 0.000 0.443 133 N N -3.069 115.643 118.700 0.021 0.000 3.127 133 N HA -0.023 4.681 4.740 -0.060 0.000 0.239 133 N C 0.229 175.753 175.510 0.023 0.000 1.407 133 N CA -0.099 52.957 53.050 0.010 0.000 0.891 133 N CB 0.988 39.465 38.487 -0.017 0.000 1.447 133 N HN -0.197 nan 8.380 nan 0.000 0.507 134 S N -0.327 115.380 115.700 0.011 0.000 2.399 134 S HA -0.320 4.114 4.470 -0.060 0.000 0.235 134 S C 1.095 175.700 174.600 0.007 0.000 1.063 134 S CA 2.325 60.531 58.200 0.010 0.000 1.070 134 S CB -0.439 62.762 63.200 0.001 0.000 0.904 134 S HN 0.605 nan 8.310 nan 0.000 0.456 135 E N 0.185 120.382 120.200 -0.005 0.000 2.017 135 E HA -0.170 4.143 4.350 -0.060 0.000 0.193 135 E C 2.331 178.914 176.600 -0.028 0.000 0.997 135 E CA 1.331 57.720 56.400 -0.019 0.000 0.804 135 E CB -0.288 29.394 29.700 -0.029 0.000 0.757 135 E HN 0.623 nan 8.360 nan 0.000 0.448 136 E N 0.440 120.628 120.200 -0.020 0.000 2.097 136 E HA -0.240 4.074 4.350 -0.060 0.000 0.196 136 E C 2.195 178.821 176.600 0.043 0.000 1.000 136 E CA 0.824 57.202 56.400 -0.036 0.000 0.804 136 E CB -0.075 29.653 29.700 0.047 0.000 0.740 136 E HN 0.060 nan 8.360 nan 0.000 0.454 137 L N 2.002 123.298 121.223 0.121 0.000 1.989 137 L HA -0.267 4.037 4.340 -0.060 0.000 0.211 137 L C 2.099 179.030 176.870 0.101 0.000 1.071 137 L CA 2.412 57.348 54.840 0.160 0.000 0.749 137 L CB -0.987 41.122 42.059 0.083 0.000 0.890 137 L HN 0.152 nan 8.230 nan 0.000 0.431 138 N N 0.062 118.785 118.700 0.038 0.000 2.103 138 N HA -0.350 4.354 4.740 -0.060 0.000 0.200 138 N C 1.569 177.077 175.510 -0.003 0.000 1.016 138 N CA 2.833 55.890 53.050 0.012 0.000 0.890 138 N CB -0.921 37.562 38.487 -0.007 0.000 1.075 138 N HN 0.629 nan 8.380 nan 0.000 0.506 139 N N -1.423 117.239 118.700 -0.063 0.000 2.069 139 N HA -0.146 4.558 4.740 -0.060 0.000 0.191 139 N C 1.752 177.175 175.510 -0.146 0.000 1.031 139 N CA 1.428 54.390 53.050 -0.146 0.000 0.852 139 N CB -0.337 37.988 38.487 -0.270 0.000 1.018 139 N HN 0.236 nan 8.380 nan 0.000 0.423 140 F N 1.493 121.383 119.950 -0.099 0.000 2.043 140 F HA -0.228 4.271 4.527 -0.047 0.000 0.297 140 F C 2.357 178.102 175.800 -0.091 0.000 1.121 140 F CA 0.925 58.838 58.000 -0.145 0.000 1.199 140 F CB -0.468 38.438 39.000 -0.156 0.000 0.968 140 F HN -0.001 nan 8.300 nan 0.000 0.478 141 L N -0.124 121.190 121.223 0.151 0.000 2.051 141 L HA -0.321 3.983 4.340 -0.060 0.000 0.214 141 L C 1.921 178.828 176.870 0.062 0.000 1.076 141 L CA 1.457 56.347 54.840 0.084 0.000 0.758 141 L CB -0.662 41.431 42.059 0.058 0.000 0.890 141 L HN 0.152 nan 8.230 nan 0.000 0.433 142 D N -0.534 119.890 120.400 0.039 0.000 2.219 142 D HA -0.118 4.486 4.640 -0.060 0.000 0.205 142 D C 2.303 178.623 176.300 0.034 0.000 0.970 142 D CA 0.995 55.011 54.000 0.026 0.000 0.851 142 D CB -0.066 40.735 40.800 0.003 0.000 0.943 142 D HN 0.285 nan 8.370 nan 0.000 0.488 143 L N 0.010 121.256 121.223 0.038 0.000 2.072 143 L HA -0.026 4.277 4.340 -0.060 0.000 0.205 143 L C 2.346 179.280 176.870 0.107 0.000 1.079 143 L CA 0.515 55.394 54.840 0.065 0.000 0.752 143 L CB -0.129 41.956 42.059 0.043 0.000 0.906 143 L HN -0.037 nan 8.230 nan 0.000 0.436 144 I N -0.211 120.424 120.570 0.109 0.000 2.286 144 I HA -0.237 3.896 4.170 -0.060 0.000 0.248 144 I C 2.518 178.685 176.117 0.083 0.000 1.115 144 I CA 1.514 62.879 61.300 0.108 0.000 1.392 144 I CB -0.672 37.383 38.000 0.091 0.000 1.065 144 I HN 0.285 nan 8.210 nan 0.000 0.418 145 G N -0.514 108.328 108.800 0.069 0.000 2.432 145 G HA2 -0.198 3.726 3.960 -0.060 0.000 0.219 145 G HA3 -0.198 3.726 3.960 -0.060 0.000 0.219 145 G C 1.586 176.515 174.900 0.048 0.000 1.135 145 G CA 0.921 46.055 45.100 0.057 0.000 0.767 145 G HN 0.417 nan 8.290 nan 0.000 0.550 146 S N 0.198 115.929 115.700 0.051 0.000 2.593 146 S HA 0.263 4.697 4.470 -0.060 0.000 0.217 146 S C 0.745 175.374 174.600 0.048 0.000 0.966 146 S CA -0.443 57.783 58.200 0.044 0.000 0.914 146 S CB 0.079 63.304 63.200 0.042 0.000 0.776 146 S HN 0.298 nan 8.310 nan 0.000 0.523 147 I N 4.494 125.099 120.570 0.058 0.000 2.581 147 I HA 0.076 4.210 4.170 -0.060 0.000 0.285 147 I C -2.134 173.999 176.117 0.026 0.000 1.129 147 I CA -1.859 59.472 61.300 0.052 0.000 1.397 147 I CB 0.311 38.347 38.000 0.061 0.000 1.399 147 I HN -0.058 nan 8.210 nan 0.000 0.537 148 P HA 0.063 nan 4.420 nan 0.000 0.264 148 P C 0.717 178.008 177.300 -0.016 0.000 1.229 148 P CA 0.497 63.598 63.100 0.001 0.000 0.780 148 P CB 0.784 32.484 31.700 0.001 0.000 0.808 149 G N 1.986 110.770 108.800 -0.027 0.000 2.296 149 G HA2 -0.155 3.768 3.960 -0.060 0.000 0.188 149 G HA3 -0.155 3.768 3.960 -0.060 0.000 0.188 149 G C -0.222 174.639 174.900 -0.064 0.000 1.000 149 G CA -0.435 44.628 45.100 -0.062 0.000 0.672 149 G HN 0.490 nan 8.290 nan 0.000 0.483 150 V N 2.017 121.917 119.914 -0.022 0.000 2.461 150 V HA 0.434 4.517 4.120 -0.060 0.000 0.275 150 V C 0.767 176.868 176.094 0.011 0.000 1.047 150 V CA 0.129 62.430 62.300 0.002 0.000 0.955 150 V CB 1.452 33.295 31.823 0.032 0.000 0.988 150 V HN 0.385 nan 8.190 nan 0.000 0.471 151 E N 3.616 123.825 120.200 0.016 0.000 2.624 151 E HA 0.428 4.742 4.350 -0.060 0.000 0.210 151 E C 0.561 177.188 176.600 0.046 0.000 0.997 151 E CA 0.156 56.566 56.400 0.018 0.000 0.999 151 E CB 1.342 31.039 29.700 -0.005 0.000 1.040 151 E HN 0.856 nan 8.360 nan 0.000 0.469 152 G N 1.347 110.196 108.800 0.082 0.000 2.322 152 G HA2 0.173 4.097 3.960 -0.060 0.000 0.289 152 G HA3 0.173 4.097 3.960 -0.060 0.000 0.289 152 G C -0.694 174.329 174.900 0.206 0.000 1.687 152 G CA -0.580 44.599 45.100 0.133 0.000 0.944 152 G HN 0.023 nan 8.290 nan 0.000 0.718 153 T N -0.985 113.692 114.554 0.205 0.000 2.933 153 T HA 0.762 5.076 4.350 -0.060 0.000 0.305 153 T C -1.068 173.746 174.700 0.191 0.000 1.092 153 T CA -0.802 61.402 62.100 0.175 0.000 1.008 153 T CB 2.251 71.181 68.868 0.103 0.000 1.102 153 T HN 1.135 nan 8.240 nan 0.000 0.469 154 H N 1.099 120.146 119.070 -0.038 0.000 2.667 154 H HA 0.472 4.992 4.556 -0.059 0.000 0.353 154 H C -1.377 173.911 175.328 -0.066 0.000 1.072 154 H CA -0.544 55.465 56.048 -0.064 0.000 1.214 154 H CB 2.072 31.753 29.762 -0.135 0.000 1.600 154 H HN 0.724 nan 8.280 nan 0.000 0.527 155 T N 7.044 121.277 114.554 -0.536 0.000 2.842 155 T HA 0.258 4.572 4.350 -0.060 0.000 0.308 155 T C 0.305 174.774 174.700 -0.385 0.000 1.041 155 T CA -0.596 61.308 62.100 -0.326 0.000 0.964 155 T CB 0.160 68.947 68.868 -0.135 0.000 0.972 155 T HN 0.480 nan 8.240 nan 0.000 0.460 156 M N 4.847 124.290 119.600 -0.260 0.000 2.069 156 M HA 0.411 4.854 4.480 -0.060 0.000 0.349 156 M C -0.267 176.028 176.300 -0.008 0.000 1.194 156 M CA -0.442 54.789 55.300 -0.114 0.000 1.081 156 M CB 0.401 32.991 32.600 -0.017 0.000 1.500 156 M HN 0.403 nan 8.290 nan 0.000 0.438 157 I N 3.078 123.634 120.570 -0.023 0.000 2.441 157 I HA 0.170 4.304 4.170 -0.060 0.000 0.287 157 I C 0.096 176.222 176.117 0.015 0.000 1.049 157 I CA -0.700 60.593 61.300 -0.011 0.000 1.381 157 I CB 0.891 38.881 38.000 -0.016 0.000 1.409 157 I HN 0.302 nan 8.210 nan 0.000 0.523 158 V N 7.500 127.416 119.914 0.003 0.000 2.488 158 V HA 0.107 4.191 4.120 -0.060 0.000 0.277 158 V C 0.846 176.939 176.094 -0.002 0.000 1.046 158 V CA 0.028 62.338 62.300 0.016 0.000 0.986 158 V CB 1.113 32.930 31.823 -0.010 0.000 0.989 158 V HN 0.646 nan 8.190 nan 0.000 0.475 159 L N 3.553 124.779 121.223 0.004 0.000 2.356 159 L HA 0.338 4.642 4.340 -0.060 0.000 0.193 159 L C 0.880 177.728 176.870 -0.037 0.000 1.087 159 L CA 0.545 55.379 54.840 -0.010 0.000 0.817 159 L CB -0.148 41.911 42.059 0.001 0.000 1.035 159 L HN 0.391 nan 8.230 nan 0.000 0.482 160 K N 0.495 120.861 120.400 -0.055 0.000 2.182 160 K HA 0.438 4.722 4.320 -0.060 0.000 0.262 160 K C -0.935 175.576 176.600 -0.148 0.000 0.957 160 K CA -0.390 55.807 56.287 -0.149 0.000 0.842 160 K CB 1.984 34.321 32.500 -0.273 0.000 1.099 160 K HN -0.080 nan 8.250 nan 0.000 0.438 161 T N 1.936 116.398 114.554 -0.153 0.000 2.767 161 T HA 0.187 4.501 4.350 -0.060 0.000 0.288 161 T C 0.364 174.969 174.700 -0.159 0.000 0.963 161 T CA -0.398 61.650 62.100 -0.087 0.000 1.019 161 T CB 0.612 69.457 68.868 -0.039 0.000 0.923 161 T HN 0.569 nan 8.240 nan 0.000 0.468 162 H N 1.279 120.364 119.070 0.025 0.000 2.750 162 H HA 0.403 4.922 4.556 -0.061 0.000 0.263 162 H C 0.579 175.917 175.328 0.017 0.000 0.964 162 H CA 0.061 56.120 56.048 0.019 0.000 1.205 162 H CB 0.691 30.464 29.762 0.018 0.000 1.454 162 H HN 0.309 nan 8.280 nan 0.000 0.503 163 K N 0.457 120.934 120.400 0.128 0.000 2.580 163 K HA 0.134 4.417 4.320 -0.060 0.000 0.258 163 K C -1.797 174.840 176.600 0.063 0.000 0.936 163 K CA -0.434 55.902 56.287 0.082 0.000 0.852 163 K CB 1.884 34.429 32.500 0.074 0.000 1.329 163 K HN 0.124 nan 8.250 nan 0.000 0.430 164 E N 3.082 123.309 120.200 0.044 0.000 2.640 164 E HA 0.108 4.422 4.350 -0.060 0.000 0.360 164 E C -2.029 174.586 176.600 0.026 0.000 1.014 164 E CA -0.154 56.268 56.400 0.037 0.000 0.757 164 E CB 1.694 31.411 29.700 0.029 0.000 1.565 164 E HN 0.515 nan 8.360 nan 0.000 0.381 165 T N 0.584 115.153 114.554 0.025 0.000 2.893 165 T HA 0.267 4.581 4.350 -0.060 0.000 0.291 165 T C 1.081 175.789 174.700 0.014 0.000 1.028 165 T CA -0.014 62.096 62.100 0.016 0.000 0.995 165 T CB 1.521 70.397 68.868 0.013 0.000 1.051 165 T HN 0.374 nan 8.240 nan 0.000 0.470 166 T N 0.732 115.290 114.554 0.006 0.000 3.148 166 T HA 0.253 4.567 4.350 -0.060 0.000 0.253 166 T C 0.344 175.040 174.700 -0.008 0.000 1.134 166 T CA 0.128 62.229 62.100 0.001 0.000 1.051 166 T CB -0.178 68.685 68.868 -0.009 0.000 0.959 166 T HN 0.622 nan 8.240 nan 0.000 0.525 167 E N 1.122 121.319 120.200 -0.006 0.000 2.249 167 E HA 0.499 4.813 4.350 -0.060 0.000 0.280 167 E C -0.577 176.017 176.600 -0.010 0.000 1.016 167 E CA -0.513 55.880 56.400 -0.012 0.000 0.830 167 E CB 1.434 31.129 29.700 -0.008 0.000 1.081 167 E HN 0.398 nan 8.360 nan 0.000 0.395 168 L N 3.680 124.894 121.223 -0.016 0.000 2.375 168 L HA 0.413 4.717 4.340 -0.060 0.000 0.268 168 L C -2.078 174.785 176.870 -0.012 0.000 1.058 168 L CA -2.282 52.550 54.840 -0.014 0.000 0.803 168 L CB 0.518 42.567 42.059 -0.017 0.000 1.212 168 L HN 0.319 nan 8.230 nan 0.000 0.451 169 P HA 0.175 nan 4.420 nan 0.000 0.271 169 P C -0.530 176.764 177.300 -0.010 0.000 1.220 169 P CA -0.218 62.876 63.100 -0.010 0.000 0.768 169 P CB 0.375 32.069 31.700 -0.010 0.000 0.848 170 I N 0.000 120.565 120.570 -0.009 0.000 2.984 170 I HA 0.000 4.134 4.170 -0.060 0.000 0.288 170 I CA 0.000 61.295 61.300 -0.008 0.000 1.566 170 I CB 0.000 37.996 38.000 -0.006 0.000 1.214 170 I HN 0.000 nan 8.210 nan 0.000 0.494