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 1fpp_1_A DATA FIRST_RESID 55 DATA SEQUENCE FLSLDSPTYV LYRDRAEWAD IDPVPQNDGP SPVVQIIYSE KFRDVYDYFR DATA SEQUENCE AVLQRDERSE RAFKLTRDAI ELNAANYTVW HFRRVLLRSL QKDLQEEMNY DATA SEQUENCE IIAIIEEQPK NYQVWHHRRV LVEWLKDPSQ ELEFIADILN QDAKNYHAWQ DATA SEQUENCE HRQWVIQEFR LWDNELQYVD QLLKEDVRNN SVWNQRHFVI SNTTGYSDRA DATA SEQUENCE VLEREVQYTL EMIKLVPHNE SAWNYLKGIL QDRGLSRYPN LLNQLLDLQP DATA SEQUENCE SHSSPYLIAF LVDIYEDMLE NQCDNKEDIL NKALELCEIL AKEKDTIRKE DATA SEQUENCE YWRYIGRSLQ SKHSRE 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 55 F HA 0.000 nan 4.527 nan 0.000 0.279 55 F C 0.000 175.805 175.800 0.008 0.000 0.967 55 F CA 0.000 58.003 58.000 0.006 0.000 1.383 55 F CB 0.000 39.003 39.000 0.005 0.000 1.145 56 L N 3.100 124.371 121.223 0.080 0.000 2.292 56 L HA 0.542 4.882 4.340 0.000 0.000 0.284 56 L C 0.390 177.382 176.870 0.203 0.000 1.065 56 L CA 0.033 54.881 54.840 0.013 0.000 0.806 56 L CB 1.124 43.200 42.059 0.029 0.000 1.175 56 L HN 0.879 nan 8.230 nan 0.000 0.431 57 S N 3.200 118.943 115.700 0.072 0.000 2.576 57 S HA 0.095 4.566 4.470 0.000 0.000 0.276 57 S C 1.222 175.897 174.600 0.125 0.000 1.339 57 S CA -0.401 57.902 58.200 0.172 0.000 1.039 57 S CB 0.464 63.702 63.200 0.063 0.000 0.902 57 S HN 0.638 nan 8.310 nan 0.000 0.516 58 L N 2.979 124.205 121.223 0.004 0.000 2.353 58 L HA 0.061 4.401 4.340 0.000 0.000 0.220 58 L C 0.897 177.483 176.870 -0.474 0.000 1.133 58 L CA 1.804 56.410 54.840 -0.390 0.000 0.798 58 L CB -0.136 41.764 42.059 -0.265 0.000 0.922 58 L HN 0.670 nan 8.230 nan 0.000 0.445 59 D N -0.880 119.416 120.400 -0.173 0.000 2.402 59 D HA 0.133 4.773 4.640 0.000 0.000 0.216 59 D C 0.366 176.640 176.300 -0.045 0.000 1.128 59 D CA 0.168 54.099 54.000 -0.115 0.000 0.833 59 D CB 0.262 41.027 40.800 -0.058 0.000 0.971 59 D HN 0.321 nan 8.370 nan 0.000 0.503 60 S N 1.513 117.212 115.700 -0.001 0.000 2.576 60 S HA 0.142 4.612 4.470 0.000 0.000 0.276 60 S C -1.568 173.061 174.600 0.047 0.000 1.339 60 S CA -0.943 57.273 58.200 0.025 0.000 1.039 60 S CB 1.242 64.464 63.200 0.036 0.000 0.902 60 S HN -0.051 nan 8.310 nan 0.000 0.516 61 P HA -0.053 nan 4.420 nan 0.000 0.221 61 P C 1.153 178.477 177.300 0.040 0.000 1.145 61 P CA 1.050 64.166 63.100 0.026 0.000 0.795 61 P CB -0.207 31.498 31.700 0.009 0.000 0.775 62 T N -6.784 107.793 114.554 0.039 0.000 3.044 62 T HA 0.087 4.437 4.350 0.000 0.000 0.260 62 T C 0.381 175.097 174.700 0.027 0.000 1.019 62 T CA -0.569 61.542 62.100 0.020 0.000 0.921 62 T CB -1.057 67.804 68.868 -0.012 0.000 1.053 62 T HN -0.031 nan 8.240 nan 0.000 0.533 63 Y N 2.598 122.862 120.300 -0.059 0.000 2.811 63 Y HA 0.341 4.891 4.550 0.000 0.000 0.334 63 Y C -0.495 175.353 175.900 -0.086 0.000 1.247 63 Y CA -0.275 57.778 58.100 -0.077 0.000 1.526 63 Y CB 0.355 38.781 38.460 -0.057 0.000 1.284 63 Y HN 0.037 nan 8.280 nan 0.000 0.586 64 V N 7.364 126.818 119.914 -0.766 0.000 2.715 64 V HA 0.240 4.360 4.120 0.000 0.000 0.310 64 V C -0.317 175.281 176.094 -0.826 0.000 1.054 64 V CA -1.254 60.703 62.300 -0.572 0.000 0.928 64 V CB 1.543 33.140 31.823 -0.378 0.000 1.007 64 V HN 0.662 nan 8.190 nan 0.000 0.437 65 L N 2.011 123.000 121.223 -0.389 0.000 2.492 65 L HA 0.086 4.426 4.340 0.000 0.000 0.280 65 L C 0.968 177.602 176.870 -0.393 0.000 1.240 65 L CA 0.807 55.495 54.840 -0.255 0.000 0.831 65 L CB -0.360 41.673 42.059 -0.045 0.000 1.100 65 L HN 0.620 nan 8.230 nan 0.000 0.505 66 Y N 1.035 121.089 120.300 -0.410 0.000 2.263 66 Y HA -0.160 4.390 4.550 0.000 0.000 0.292 66 Y C 2.124 177.676 175.900 -0.580 0.000 1.130 66 Y CA 1.641 59.307 58.100 -0.722 0.000 1.179 66 Y CB -0.178 37.538 38.460 -1.239 0.000 0.998 66 Y HN 0.620 nan 8.280 nan 0.000 0.532 67 R N -0.067 120.394 120.500 -0.066 0.000 2.357 67 R HA -0.069 4.271 4.340 0.000 0.000 0.202 67 R C -0.133 176.202 176.300 0.058 0.000 1.047 67 R CA 1.557 57.758 56.100 0.168 0.000 1.034 67 R CB -0.246 30.216 30.300 0.269 0.000 0.875 67 R HN 0.170 nan 8.270 nan 0.000 0.473 68 D N 0.335 120.705 120.400 -0.050 0.000 2.501 68 D HA 0.132 4.772 4.640 0.000 0.000 0.224 68 D C -0.280 175.976 176.300 -0.074 0.000 1.202 68 D CA -0.062 53.909 54.000 -0.048 0.000 0.829 68 D CB 0.504 41.262 40.800 -0.069 0.000 1.023 68 D HN 0.179 nan 8.370 nan 0.000 0.499 69 R N 0.146 120.604 120.500 -0.071 0.000 2.540 69 R HA 0.597 4.937 4.340 0.000 0.000 0.287 69 R C 0.946 177.284 176.300 0.064 0.000 0.980 69 R CA -0.359 55.723 56.100 -0.029 0.000 0.966 69 R CB 1.743 32.025 30.300 -0.030 0.000 1.106 69 R HN -0.097 nan 8.270 nan 0.000 0.480 70 A N 2.424 125.262 122.820 0.031 0.000 1.854 70 A HA -0.150 4.170 4.320 0.000 0.000 0.214 70 A C 1.397 178.989 177.584 0.013 0.000 1.192 70 A CA 1.202 53.252 52.037 0.023 0.000 0.611 70 A CB -0.330 18.666 19.000 -0.007 0.000 0.832 70 A HN 0.813 nan 8.150 nan 0.000 0.442 71 E N -1.263 118.920 120.200 -0.030 0.000 2.448 71 E HA -0.204 4.146 4.350 0.000 0.000 0.203 71 E C 0.689 177.095 176.600 -0.324 0.000 1.046 71 E CA 1.031 57.326 56.400 -0.177 0.000 0.871 71 E CB -0.424 29.131 29.700 -0.242 0.000 0.790 71 E HN 0.880 nan 8.360 nan 0.000 0.545 72 W N -0.678 120.618 121.300 -0.008 0.000 2.862 72 W HA 0.541 5.201 4.660 0.000 0.000 0.376 72 W C 1.737 178.320 176.519 0.107 0.000 1.028 72 W CA -0.026 57.342 57.345 0.039 0.000 1.757 72 W CB 0.365 29.773 29.460 -0.085 0.000 1.128 72 W HN 0.085 nan 8.180 nan 0.000 0.566 73 A N 0.782 123.729 122.820 0.211 0.000 2.019 73 A HA -0.233 4.088 4.320 0.000 0.000 0.219 73 A C 1.927 179.601 177.584 0.150 0.000 1.164 73 A CA 2.109 54.249 52.037 0.172 0.000 0.644 73 A CB -0.641 18.415 19.000 0.093 0.000 0.805 73 A HN 0.448 nan 8.150 nan 0.000 0.449 74 D N -0.826 119.642 120.400 0.113 0.000 2.183 74 D HA -0.051 4.589 4.640 0.000 0.000 0.203 74 D C 0.868 177.233 176.300 0.109 0.000 0.969 74 D CA 0.470 54.517 54.000 0.078 0.000 0.842 74 D CB -0.089 40.726 40.800 0.024 0.000 0.957 74 D HN 0.446 nan 8.370 nan 0.000 0.484 75 I N 1.907 122.596 120.570 0.198 0.000 2.353 75 I HA 0.062 4.232 4.170 0.000 0.000 0.293 75 I C -0.741 175.461 176.117 0.142 0.000 0.992 75 I CA -0.691 60.723 61.300 0.190 0.000 1.268 75 I CB 1.321 39.489 38.000 0.280 0.000 1.387 75 I HN -0.177 nan 8.210 nan 0.000 0.478 76 D N 9.558 129.959 120.400 0.002 0.000 2.312 76 D HA 0.253 4.893 4.640 0.000 0.000 0.252 76 D C -2.129 173.989 176.300 -0.303 0.000 1.150 76 D CA -0.870 53.064 54.000 -0.111 0.000 0.870 76 D CB 0.955 41.713 40.800 -0.071 0.000 1.153 76 D HN 0.345 nan 8.370 nan 0.000 0.457 77 P HA -0.014 nan 4.420 nan 0.000 0.269 77 P C -0.417 176.689 177.300 -0.325 0.000 1.217 77 P CA -0.247 62.409 63.100 -0.739 0.000 0.783 77 P CB 0.803 32.037 31.700 -0.777 0.000 0.898 78 V N 3.440 123.209 119.914 -0.242 0.000 2.376 78 V HA 0.257 4.377 4.120 0.000 0.000 0.287 78 V C -2.159 173.887 176.094 -0.081 0.000 1.015 78 V CA -2.046 60.175 62.300 -0.131 0.000 0.834 78 V CB 1.174 32.931 31.823 -0.109 0.000 1.001 78 V HN 0.503 nan 8.190 nan 0.000 0.428 79 P HA 0.072 nan 4.420 nan 0.000 0.268 79 P C -0.443 176.863 177.300 0.010 0.000 1.208 79 P CA -0.076 63.019 63.100 -0.009 0.000 0.777 79 P CB 0.527 32.228 31.700 0.002 0.000 0.875 80 Q N 1.943 121.767 119.800 0.040 0.000 2.314 80 Q HA 0.074 4.414 4.340 0.000 0.000 0.258 80 Q C -0.058 175.974 176.000 0.054 0.000 0.954 80 Q CA -0.046 55.789 55.803 0.054 0.000 0.890 80 Q CB 0.102 28.895 28.738 0.092 0.000 1.210 80 Q HN 0.361 nan 8.270 nan 0.000 0.410 81 N N 3.811 122.536 118.700 0.042 0.000 2.767 81 N HA 0.035 4.775 4.740 0.000 0.000 0.238 81 N C -0.785 174.750 175.510 0.041 0.000 1.083 81 N CA -0.410 52.661 53.050 0.035 0.000 0.964 81 N CB 0.531 39.031 38.487 0.023 0.000 1.252 81 N HN 0.616 nan 8.380 nan 0.000 0.512 82 D N 2.300 122.728 120.400 0.047 0.000 2.349 82 D HA 0.148 4.788 4.640 0.000 0.000 0.224 82 D C 0.980 177.297 176.300 0.027 0.000 1.029 82 D CA 0.649 54.674 54.000 0.042 0.000 0.879 82 D CB 0.322 41.150 40.800 0.046 0.000 0.906 82 D HN 0.784 nan 8.370 nan 0.000 0.528 83 G N 0.698 109.512 108.800 0.023 0.000 2.515 83 G HA2 -0.136 3.824 3.960 0.000 0.000 0.686 83 G HA3 -0.136 3.824 3.960 0.000 0.000 0.686 83 G C -2.020 172.888 174.900 0.014 0.000 1.274 83 G CA -0.737 44.373 45.100 0.017 0.000 0.874 83 G HN -0.149 nan 8.290 nan 0.000 0.631 84 P HA 0.113 nan 4.420 nan 0.000 0.217 84 P C 0.669 177.973 177.300 0.007 0.000 1.148 84 P CA 1.822 64.927 63.100 0.009 0.000 0.828 84 P CB 0.235 31.939 31.700 0.007 0.000 0.783 85 S N -0.785 114.918 115.700 0.006 0.000 2.392 85 S HA 0.240 4.710 4.470 0.000 0.000 0.246 85 S C -2.553 172.047 174.600 0.000 0.000 0.999 85 S CA -0.920 57.281 58.200 0.002 0.000 1.059 85 S CB 0.961 64.161 63.200 0.000 0.000 1.194 85 S HN 0.013 nan 8.310 nan 0.000 0.421 86 P HA 0.672 nan 4.420 nan 0.000 0.289 86 P C -0.832 176.462 177.300 -0.011 0.000 1.299 86 P CA -0.573 62.525 63.100 -0.003 0.000 0.766 86 P CB 0.504 32.202 31.700 -0.003 0.000 1.226 87 V N -3.624 116.284 119.914 -0.011 0.000 2.823 87 V HA 0.419 4.539 4.120 0.000 0.000 0.312 87 V C 0.829 176.909 176.094 -0.023 0.000 1.072 87 V CA -0.586 61.705 62.300 -0.016 0.000 0.937 87 V CB 0.983 32.800 31.823 -0.008 0.000 1.013 87 V HN 0.679 nan 8.190 nan 0.000 0.430 88 V N -0.946 118.949 119.914 -0.032 0.000 3.669 88 V HA -0.285 3.836 4.120 0.000 0.000 0.202 88 V C 0.500 176.554 176.094 -0.067 0.000 0.483 88 V CA 1.793 64.067 62.300 -0.043 0.000 1.003 88 V CB -2.487 29.320 31.823 -0.027 0.000 1.111 88 V HN 1.645 nan 8.190 nan 0.000 1.168 89 Q N 0.470 120.224 119.800 -0.077 0.000 2.255 89 Q HA 0.499 4.840 4.340 0.000 0.000 0.280 89 Q C 0.050 175.915 176.000 -0.226 0.000 1.068 89 Q CA -0.068 55.662 55.803 -0.121 0.000 0.911 89 Q CB 0.602 29.285 28.738 -0.090 0.000 1.157 89 Q HN 0.844 nan 8.270 nan 0.000 0.380 90 I N 4.918 125.246 120.570 -0.403 0.000 2.342 90 I HA 0.114 4.284 4.170 0.000 0.000 0.291 90 I C -0.008 175.612 176.117 -0.828 0.000 1.010 90 I CA -0.725 60.207 61.300 -0.613 0.000 1.308 90 I CB 1.088 38.637 38.000 -0.751 0.000 1.400 90 I HN 0.626 nan 8.210 nan 0.000 0.488 91 I N 7.922 128.206 120.570 -0.476 0.000 2.268 91 I HA 0.056 4.226 4.170 0.000 0.000 0.298 91 I C 0.024 175.967 176.117 -0.289 0.000 1.185 91 I CA -0.332 60.771 61.300 -0.328 0.000 1.548 91 I CB -1.699 36.202 38.000 -0.164 0.000 1.492 91 I HN 0.348 nan 8.210 nan 0.000 0.711 92 Y N 2.400 122.650 120.300 -0.083 0.000 2.757 92 Y HA 0.018 4.568 4.550 0.000 0.000 0.344 92 Y C 1.680 177.584 175.900 0.007 0.000 1.263 92 Y CA 0.012 58.054 58.100 -0.097 0.000 1.493 92 Y CB 0.081 38.565 38.460 0.040 0.000 1.342 92 Y HN 0.574 nan 8.280 nan 0.000 0.627 93 S N 0.543 116.363 115.700 0.201 0.000 2.617 93 S HA 0.039 4.509 4.470 0.000 0.000 0.259 93 S C 1.233 175.964 174.600 0.220 0.000 1.301 93 S CA -0.129 58.173 58.200 0.169 0.000 0.984 93 S CB 0.955 64.252 63.200 0.160 0.000 0.954 93 S HN 0.827 nan 8.310 nan 0.000 0.572 94 E N 0.928 121.226 120.200 0.164 0.000 2.051 94 E HA -0.171 4.180 4.350 0.000 0.000 0.192 94 E C 2.009 178.722 176.600 0.188 0.000 0.991 94 E CA 1.432 57.928 56.400 0.160 0.000 0.799 94 E CB -0.233 29.538 29.700 0.120 0.000 0.748 94 E HN 0.729 nan 8.360 nan 0.000 0.449 95 K N -0.474 120.041 120.400 0.192 0.000 2.001 95 K HA -0.206 4.114 4.320 0.000 0.000 0.214 95 K C 2.014 178.740 176.600 0.210 0.000 1.050 95 K CA 1.769 58.179 56.287 0.204 0.000 0.934 95 K CB -0.406 32.194 32.500 0.167 0.000 0.718 95 K HN 0.146 nan 8.250 nan 0.000 0.443 96 F N 1.610 121.626 119.950 0.110 0.000 2.065 96 F HA -0.265 4.262 4.527 0.000 0.000 0.298 96 F C 2.584 178.437 175.800 0.088 0.000 1.112 96 F CA 1.855 59.921 58.000 0.109 0.000 1.212 96 F CB -0.215 38.852 39.000 0.112 0.000 0.975 96 F HN -0.013 nan 8.300 nan 0.000 0.476 97 R N 0.170 120.874 120.500 0.341 0.000 2.091 97 R HA -0.238 4.102 4.340 0.000 0.000 0.238 97 R C 2.037 178.400 176.300 0.105 0.000 1.136 97 R CA 2.154 58.371 56.100 0.195 0.000 0.959 97 R CB -0.768 29.679 30.300 0.246 0.000 0.856 97 R HN 0.441 nan 8.270 nan 0.000 0.437 98 D N -0.616 119.859 120.400 0.125 0.000 2.087 98 D HA -0.160 4.480 4.640 0.000 0.000 0.192 98 D C 1.860 178.186 176.300 0.043 0.000 0.993 98 D CA 1.858 55.938 54.000 0.132 0.000 0.828 98 D CB -0.020 40.879 40.800 0.164 0.000 0.968 98 D HN 0.059 nan 8.370 nan 0.000 0.448 99 V N -0.411 119.455 119.914 -0.079 0.000 2.255 99 V HA -0.260 3.861 4.120 0.000 0.000 0.247 99 V C 2.060 177.876 176.094 -0.463 0.000 1.051 99 V CA 1.789 63.865 62.300 -0.374 0.000 1.018 99 V CB -0.775 30.803 31.823 -0.409 0.000 0.641 99 V HN 0.345 nan 8.190 nan 0.000 0.445 100 Y N 0.121 120.210 120.300 -0.352 0.000 2.497 100 Y HA -0.134 4.416 4.550 0.000 0.000 0.292 100 Y C 2.306 178.123 175.900 -0.137 0.000 1.137 100 Y CA 1.224 59.156 58.100 -0.280 0.000 1.285 100 Y CB -0.223 37.986 38.460 -0.418 0.000 0.991 100 Y HN 0.344 nan 8.280 nan 0.000 0.556 101 D N -1.555 118.826 120.400 -0.031 0.000 2.162 101 D HA -0.149 4.492 4.640 0.000 0.000 0.203 101 D C 1.584 177.774 176.300 -0.182 0.000 0.967 101 D CA 1.288 55.242 54.000 -0.076 0.000 0.840 101 D CB -0.323 40.430 40.800 -0.078 0.000 0.972 101 D HN 0.334 nan 8.370 nan 0.000 0.482 102 Y N -0.590 119.560 120.300 -0.251 0.000 2.395 102 Y HA -0.023 4.527 4.550 0.000 0.000 0.293 102 Y C 1.994 177.697 175.900 -0.330 0.000 1.123 102 Y CA 0.359 58.251 58.100 -0.347 0.000 1.227 102 Y CB -0.175 37.873 38.460 -0.688 0.000 1.012 102 Y HN -0.077 nan 8.280 nan 0.000 0.552 103 F N 0.524 120.264 119.950 -0.350 0.000 2.206 103 F HA -0.107 4.421 4.527 0.000 0.000 0.298 103 F C 2.239 177.874 175.800 -0.275 0.000 1.090 103 F CA 1.269 59.048 58.000 -0.368 0.000 1.323 103 F CB -0.186 38.481 39.000 -0.555 0.000 1.028 103 F HN -0.217 nan 8.300 nan 0.000 0.492 104 R N 0.188 120.613 120.500 -0.125 0.000 2.105 104 R HA -0.159 4.182 4.340 0.000 0.000 0.239 104 R C 2.480 178.621 176.300 -0.264 0.000 1.135 104 R CA 1.214 57.214 56.100 -0.168 0.000 0.967 104 R CB -0.735 29.534 30.300 -0.052 0.000 0.861 104 R HN 0.421 nan 8.270 nan 0.000 0.442 105 A N 0.614 123.301 122.820 -0.222 0.000 1.858 105 A HA -0.150 4.171 4.320 0.000 0.000 0.216 105 A C 2.292 179.773 177.584 -0.173 0.000 1.190 105 A CA 1.945 53.883 52.037 -0.164 0.000 0.617 105 A CB -0.718 18.211 19.000 -0.118 0.000 0.827 105 A HN 0.222 nan 8.150 nan 0.000 0.443 106 V N -1.664 118.126 119.914 -0.206 0.000 2.626 106 V HA -0.123 3.998 4.120 0.000 0.000 0.252 106 V C 2.288 178.081 176.094 -0.503 0.000 1.067 106 V CA 1.487 63.675 62.300 -0.188 0.000 1.081 106 V CB -1.006 30.815 31.823 -0.004 0.000 0.686 106 V HN 0.490 nan 8.190 nan 0.000 0.468 107 L N -0.324 120.362 121.223 -0.895 0.000 2.044 107 L HA -0.156 4.184 4.340 0.000 0.000 0.205 107 L C 2.811 179.411 176.870 -0.449 0.000 1.075 107 L CA 1.950 56.161 54.840 -1.048 0.000 0.747 107 L CB -0.273 41.137 42.059 -1.083 0.000 0.903 107 L HN 0.385 nan 8.230 nan 0.000 0.435 108 Q N -0.284 119.330 119.800 -0.310 0.000 2.084 108 Q HA -0.239 4.101 4.340 0.000 0.000 0.202 108 Q C 1.965 177.907 176.000 -0.098 0.000 0.978 108 Q CA 1.922 57.631 55.803 -0.156 0.000 0.844 108 Q CB 0.010 28.676 28.738 -0.119 0.000 0.898 108 Q HN 0.486 nan 8.270 nan 0.000 0.426 109 R N 0.028 120.473 120.500 -0.092 0.000 2.317 109 R HA -0.015 4.325 4.340 0.000 0.000 0.208 109 R C -0.196 176.109 176.300 0.008 0.000 0.914 109 R CA 0.654 56.736 56.100 -0.031 0.000 1.060 109 R CB 0.289 30.579 30.300 -0.016 0.000 1.015 109 R HN -0.049 nan 8.270 nan 0.000 0.498 110 D N 1.926 122.331 120.400 0.008 0.000 2.708 110 D HA -0.210 4.431 4.640 0.000 0.000 0.236 110 D C -0.877 175.537 176.300 0.191 0.000 1.146 110 D CA 0.999 55.089 54.000 0.150 0.000 0.662 110 D CB -1.001 39.865 40.800 0.110 0.000 1.059 110 D HN 0.742 nan 8.370 nan 0.000 0.428 111 E N 0.729 121.048 120.200 0.198 0.000 2.081 111 E HA -0.003 4.348 4.350 0.000 0.000 0.270 111 E C 0.476 177.179 176.600 0.172 0.000 1.180 111 E CA -0.256 56.234 56.400 0.150 0.000 0.926 111 E CB 0.359 30.127 29.700 0.113 0.000 1.035 111 E HN 0.128 nan 8.360 nan 0.000 0.418 112 R N 3.170 123.695 120.500 0.042 0.000 4.263 112 R HA 0.060 4.401 4.340 0.000 0.000 0.248 112 R C 0.303 176.567 176.300 -0.059 0.000 1.796 112 R CA -0.068 55.990 56.100 -0.070 0.000 1.518 112 R CB -0.396 29.843 30.300 -0.100 0.000 1.342 112 R HN 0.383 nan 8.270 nan 0.000 0.706 113 S N -0.733 114.963 115.700 -0.007 0.000 2.652 113 S HA 0.097 4.568 4.470 0.000 0.000 0.270 113 S C 1.202 175.808 174.600 0.009 0.000 1.243 113 S CA -0.665 57.522 58.200 -0.022 0.000 0.999 113 S CB 2.275 65.451 63.200 -0.041 0.000 0.973 113 S HN 0.260 nan 8.310 nan 0.000 0.544 114 E N 1.517 121.711 120.200 -0.009 0.000 2.106 114 E HA -0.176 4.174 4.350 0.000 0.000 0.192 114 E C 2.255 178.926 176.600 0.119 0.000 0.984 114 E CA 1.830 58.258 56.400 0.046 0.000 0.806 114 E CB -0.310 29.393 29.700 0.006 0.000 0.750 114 E HN 0.791 nan 8.360 nan 0.000 0.458 115 R N 0.479 121.000 120.500 0.035 0.000 2.083 115 R HA -0.076 4.264 4.340 0.000 0.000 0.237 115 R C 2.312 178.810 176.300 0.329 0.000 1.137 115 R CA 1.557 57.716 56.100 0.099 0.000 0.951 115 R CB -0.921 29.199 30.300 -0.300 0.000 0.851 115 R HN 0.144 nan 8.270 nan 0.000 0.434 116 A N 1.483 124.466 122.820 0.272 0.000 1.873 116 A HA -0.235 4.085 4.320 0.000 0.000 0.218 116 A C 2.112 179.879 177.584 0.305 0.000 1.193 116 A CA 1.646 53.909 52.037 0.376 0.000 0.629 116 A CB -0.942 18.254 19.000 0.327 0.000 0.826 116 A HN 0.534 nan 8.150 nan 0.000 0.447 117 F N 0.665 120.648 119.950 0.056 0.000 2.126 117 F HA -0.182 4.345 4.527 0.000 0.000 0.299 117 F C 2.164 177.937 175.800 -0.046 0.000 1.096 117 F CA 2.225 60.206 58.000 -0.032 0.000 1.255 117 F CB -0.234 38.715 39.000 -0.085 0.000 0.997 117 F HN 0.148 nan 8.300 nan 0.000 0.479 118 K N -0.222 120.159 120.400 -0.032 0.000 2.097 118 K HA -0.180 4.140 4.320 0.000 0.000 0.206 118 K C 2.013 178.556 176.600 -0.094 0.000 1.049 118 K CA 1.453 57.654 56.287 -0.143 0.000 0.933 118 K CB -0.608 31.940 32.500 0.081 0.000 0.717 118 K HN 0.300 nan 8.250 nan 0.000 0.442 119 L N 1.478 122.739 121.223 0.062 0.000 2.046 119 L HA -0.184 4.157 4.340 0.000 0.000 0.208 119 L C 2.357 179.107 176.870 -0.200 0.000 1.077 119 L CA 2.320 57.123 54.840 -0.061 0.000 0.747 119 L CB -1.171 40.810 42.059 -0.129 0.000 0.896 119 L HN 0.305 nan 8.230 nan 0.000 0.432 120 T N -2.455 112.009 114.554 -0.149 0.000 2.699 120 T HA -0.333 4.017 4.350 0.000 0.000 0.268 120 T C 2.110 176.541 174.700 -0.449 0.000 1.036 120 T CA 1.654 63.606 62.100 -0.246 0.000 1.147 120 T CB -0.669 68.112 68.868 -0.145 0.000 0.862 120 T HN 0.456 nan 8.240 nan 0.000 0.446 121 R N 1.163 121.361 120.500 -0.504 0.000 2.096 121 R HA -0.169 4.171 4.340 0.000 0.000 0.240 121 R C 2.122 178.240 176.300 -0.303 0.000 1.139 121 R CA 2.276 58.078 56.100 -0.496 0.000 0.952 121 R CB -0.539 29.405 30.300 -0.594 0.000 0.854 121 R HN 0.448 nan 8.270 nan 0.000 0.436 122 D N -0.147 120.117 120.400 -0.227 0.000 2.144 122 D HA -0.119 4.521 4.640 0.000 0.000 0.199 122 D C 1.607 177.735 176.300 -0.286 0.000 0.984 122 D CA 1.461 55.369 54.000 -0.153 0.000 0.834 122 D CB -0.215 40.594 40.800 0.014 0.000 0.955 122 D HN 0.387 nan 8.370 nan 0.000 0.465 123 A N 0.118 122.656 122.820 -0.470 0.000 2.066 123 A HA -0.035 4.285 4.320 0.000 0.000 0.218 123 A C 2.260 179.599 177.584 -0.408 0.000 1.157 123 A CA 0.471 52.088 52.037 -0.701 0.000 0.670 123 A CB -0.433 17.819 19.000 -1.246 0.000 0.804 123 A HN 0.173 nan 8.150 nan 0.000 0.453 124 I N -1.248 119.078 120.570 -0.407 0.000 2.277 124 I HA -0.140 4.030 4.170 0.000 0.000 0.243 124 I C 2.454 178.495 176.117 -0.127 0.000 1.094 124 I CA 1.301 62.383 61.300 -0.363 0.000 1.393 124 I CB -0.066 37.551 38.000 -0.638 0.000 1.078 124 I HN 0.279 nan 8.210 nan 0.000 0.417 125 E N 1.053 121.194 120.200 -0.099 0.000 2.077 125 E HA -0.193 4.158 4.350 0.000 0.000 0.193 125 E C 2.175 178.787 176.600 0.019 0.000 0.989 125 E CA 1.283 57.670 56.400 -0.022 0.000 0.800 125 E CB -0.179 29.503 29.700 -0.031 0.000 0.746 125 E HN 0.364 nan 8.360 nan 0.000 0.452 126 L N -0.349 120.873 121.223 -0.002 0.000 2.083 126 L HA -0.109 4.232 4.340 0.000 0.000 0.209 126 L C 0.728 177.744 176.870 0.244 0.000 1.083 126 L CA 0.877 55.781 54.840 0.107 0.000 0.752 126 L CB -0.072 41.936 42.059 -0.086 0.000 0.899 126 L HN 0.124 nan 8.230 nan 0.000 0.433 127 N N -1.093 117.700 118.700 0.155 0.000 2.839 127 N HA 0.215 4.955 4.740 0.000 0.000 0.230 127 N C 0.218 175.815 175.510 0.145 0.000 1.388 127 N CA 0.194 53.348 53.050 0.172 0.000 0.747 127 N CB 1.088 39.682 38.487 0.179 0.000 1.411 127 N HN 0.023 nan 8.380 nan 0.000 0.556 128 A N 1.378 124.303 122.820 0.175 0.000 2.272 128 A HA 0.102 4.422 4.320 0.000 0.000 0.213 128 A C 1.675 179.525 177.584 0.443 0.000 1.183 128 A CA 1.612 53.842 52.037 0.322 0.000 0.719 128 A CB -0.221 18.940 19.000 0.268 0.000 0.771 128 A HN 0.603 nan 8.150 nan 0.000 0.484 129 A N -0.654 122.342 122.820 0.294 0.000 2.267 129 A HA 0.132 4.452 4.320 0.000 0.000 0.213 129 A C 0.992 178.762 177.584 0.310 0.000 1.192 129 A CA -0.151 52.059 52.037 0.289 0.000 0.851 129 A CB -0.237 18.888 19.000 0.208 0.000 0.881 129 A HN 0.382 nan 8.150 nan 0.000 0.494 130 N N 1.176 120.015 118.700 0.232 0.000 2.400 130 N HA 0.014 4.755 4.740 0.000 0.000 0.278 130 N C 0.731 176.374 175.510 0.222 0.000 1.247 130 N CA 0.006 53.107 53.050 0.086 0.000 0.970 130 N CB 0.027 38.500 38.487 -0.024 0.000 1.312 130 N HN 0.569 nan 8.380 nan 0.000 0.488 131 Y N 1.813 122.292 120.300 0.298 0.000 2.293 131 Y HA -0.035 4.515 4.550 0.000 0.000 0.291 131 Y C 1.907 178.023 175.900 0.360 0.000 1.137 131 Y CA 0.757 59.073 58.100 0.359 0.000 1.202 131 Y CB -0.877 37.730 38.460 0.246 0.000 0.990 131 Y HN 0.198 nan 8.280 nan 0.000 0.537 132 T N 0.861 115.334 114.554 -0.136 0.000 2.684 132 T HA -0.192 4.158 4.350 0.000 0.000 0.267 132 T C 2.023 176.923 174.700 0.334 0.000 1.036 132 T CA 2.132 64.317 62.100 0.143 0.000 1.148 132 T CB -0.722 68.171 68.868 0.041 0.000 0.863 132 T HN 0.301 nan 8.240 nan 0.000 0.436 133 V N -0.466 119.501 119.914 0.088 0.000 2.407 133 V HA -0.158 3.963 4.120 0.000 0.000 0.248 133 V C 2.057 178.232 176.094 0.135 0.000 1.055 133 V CA 1.333 63.597 62.300 -0.060 0.000 1.049 133 V CB -0.770 30.668 31.823 -0.642 0.000 0.662 133 V HN 0.596 nan 8.190 nan 0.000 0.455 134 W N -0.484 120.914 121.300 0.165 0.000 2.363 134 W HA -0.154 4.506 4.660 0.000 0.000 0.296 134 W C 2.526 179.231 176.519 0.310 0.000 1.212 134 W CA 1.795 59.248 57.345 0.180 0.000 1.260 134 W CB -0.411 29.150 29.460 0.168 0.000 1.131 134 W HN 0.356 nan 8.180 nan 0.000 0.530 135 H N -1.118 118.257 119.070 0.508 0.000 2.270 135 H HA -0.256 4.300 4.556 0.000 0.000 0.299 135 H C 2.203 177.787 175.328 0.427 0.000 1.077 135 H CA 2.024 58.337 56.048 0.442 0.000 1.294 135 H CB -0.726 29.282 29.762 0.410 0.000 1.371 135 H HN 0.099 nan 8.280 nan 0.000 0.491 136 F N 1.920 121.953 119.950 0.138 0.000 2.091 136 F HA -0.238 4.290 4.527 0.000 0.000 0.299 136 F C 3.062 178.927 175.800 0.108 0.000 1.103 136 F CA 2.090 60.118 58.000 0.048 0.000 1.228 136 F CB -0.556 38.569 39.000 0.209 0.000 0.984 136 F HN 0.109 nan 8.300 nan 0.000 0.477 137 R N 0.067 120.707 120.500 0.234 0.000 2.103 137 R HA -0.204 4.136 4.340 0.000 0.000 0.242 137 R C 2.453 178.904 176.300 0.253 0.000 1.142 137 R CA 1.887 58.099 56.100 0.187 0.000 0.960 137 R CB -0.309 30.047 30.300 0.094 0.000 0.858 137 R HN 0.243 nan 8.270 nan 0.000 0.439 138 R N -0.187 120.497 120.500 0.306 0.000 2.075 138 R HA -0.092 4.248 4.340 0.000 0.000 0.232 138 R C 2.396 178.820 176.300 0.207 0.000 1.126 138 R CA 1.415 57.744 56.100 0.381 0.000 0.963 138 R CB -0.350 30.196 30.300 0.410 0.000 0.858 138 R HN 0.283 nan 8.270 nan 0.000 0.435 139 V N 0.519 120.423 119.914 -0.017 0.000 2.343 139 V HA -0.189 3.932 4.120 0.000 0.000 0.247 139 V C 1.833 177.813 176.094 -0.191 0.000 1.051 139 V CA 1.607 63.834 62.300 -0.121 0.000 1.036 139 V CB -0.318 31.381 31.823 -0.208 0.000 0.654 139 V HN 0.144 nan 8.190 nan 0.000 0.451 140 L N -0.194 120.859 121.223 -0.283 0.000 2.042 140 L HA -0.102 4.238 4.340 0.000 0.000 0.210 140 L C 2.539 179.252 176.870 -0.261 0.000 1.076 140 L CA 2.128 56.800 54.840 -0.280 0.000 0.749 140 L CB -1.214 40.729 42.059 -0.194 0.000 0.893 140 L HN 0.339 nan 8.230 nan 0.000 0.432 141 L N -1.436 119.711 121.223 -0.127 0.000 2.079 141 L HA -0.229 4.111 4.340 0.000 0.000 0.210 141 L C 2.749 179.482 176.870 -0.229 0.000 1.081 141 L CA 0.949 55.686 54.840 -0.172 0.000 0.752 141 L CB -0.317 41.858 42.059 0.193 0.000 0.896 141 L HN 0.254 nan 8.230 nan 0.000 0.433 142 R N -0.563 119.808 120.500 -0.215 0.000 2.066 142 R HA -0.015 4.325 4.340 0.000 0.000 0.224 142 R C 2.504 178.653 176.300 -0.251 0.000 1.122 142 R CA 1.502 57.408 56.100 -0.324 0.000 0.974 142 R CB -0.862 29.223 30.300 -0.358 0.000 0.871 142 R HN 0.414 nan 8.270 nan 0.000 0.435 143 S N 0.122 115.699 115.700 -0.204 0.000 2.522 143 S HA -0.023 4.447 4.470 0.000 0.000 0.227 143 S C 1.646 176.137 174.600 -0.183 0.000 0.986 143 S CA 0.488 58.585 58.200 -0.172 0.000 0.929 143 S CB -0.011 63.103 63.200 -0.143 0.000 0.769 143 S HN 0.068 nan 8.310 nan 0.000 0.529 144 L N 0.823 121.907 121.223 -0.232 0.000 2.567 144 L HA 0.367 4.707 4.340 0.000 0.000 0.225 144 L C 0.642 177.375 176.870 -0.230 0.000 1.119 144 L CA 0.719 55.414 54.840 -0.241 0.000 0.871 144 L CB -0.697 41.159 42.059 -0.339 0.000 1.036 144 L HN 0.199 nan 8.230 nan 0.000 0.459 145 Q N -0.357 119.306 119.800 -0.229 0.000 2.487 145 Q HA -0.232 4.108 4.340 0.000 0.000 0.279 145 Q C -0.001 175.877 176.000 -0.203 0.000 1.228 145 Q CA 0.586 56.269 55.803 -0.200 0.000 0.873 145 Q CB -1.569 27.077 28.738 -0.153 0.000 1.260 145 Q HN 0.287 nan 8.270 nan 0.000 0.471 146 K N 1.671 121.909 120.400 -0.270 0.000 2.382 146 K HA 0.058 4.378 4.320 0.000 0.000 0.275 146 K C 0.274 176.787 176.600 -0.146 0.000 1.009 146 K CA -0.149 55.974 56.287 -0.274 0.000 0.970 146 K CB 0.439 32.622 32.500 -0.529 0.000 0.934 146 K HN 0.130 nan 8.250 nan 0.000 0.479 147 D N 2.835 123.182 120.400 -0.087 0.000 2.450 147 D HA -0.065 4.575 4.640 0.000 0.000 0.247 147 D C 0.712 177.025 176.300 0.021 0.000 1.162 147 D CA -0.164 53.818 54.000 -0.030 0.000 0.879 147 D CB 0.769 41.561 40.800 -0.013 0.000 1.163 147 D HN 0.124 nan 8.370 nan 0.000 0.472 148 L N 3.546 124.792 121.223 0.038 0.000 2.492 148 L HA 0.012 4.352 4.340 0.000 0.000 0.223 148 L C 2.062 178.978 176.870 0.077 0.000 1.132 148 L CA 0.745 55.642 54.840 0.095 0.000 0.850 148 L CB -0.630 41.508 42.059 0.130 0.000 0.966 148 L HN 0.423 nan 8.230 nan 0.000 0.454 149 Q N -0.378 119.450 119.800 0.047 0.000 2.212 149 Q HA -0.062 4.278 4.340 0.000 0.000 0.199 149 Q C 2.070 178.095 176.000 0.042 0.000 0.950 149 Q CA 0.920 56.741 55.803 0.031 0.000 0.863 149 Q CB 0.201 28.949 28.738 0.017 0.000 0.944 149 Q HN 0.477 nan 8.270 nan 0.000 0.465 150 E N 0.033 120.266 120.200 0.056 0.000 2.077 150 E HA -0.209 4.142 4.350 0.000 0.000 0.193 150 E C 1.661 178.332 176.600 0.118 0.000 0.989 150 E CA 1.062 57.506 56.400 0.074 0.000 0.800 150 E CB 0.123 29.866 29.700 0.071 0.000 0.746 150 E HN 0.186 nan 8.360 nan 0.000 0.452 151 E N 0.327 120.615 120.200 0.148 0.000 2.110 151 E HA -0.172 4.178 4.350 0.000 0.000 0.193 151 E C 1.873 178.587 176.600 0.190 0.000 0.988 151 E CA 1.075 57.617 56.400 0.236 0.000 0.804 151 E CB 0.024 29.892 29.700 0.280 0.000 0.745 151 E HN 0.128 nan 8.360 nan 0.000 0.458 152 M N 0.281 119.927 119.600 0.078 0.000 2.117 152 M HA -0.140 4.341 4.480 0.000 0.000 0.262 152 M C 1.773 178.038 176.300 -0.057 0.000 1.065 152 M CA 1.554 56.837 55.300 -0.028 0.000 1.114 152 M CB -1.176 31.387 32.600 -0.063 0.000 1.361 152 M HN 0.248 nan 8.290 nan 0.000 0.408 153 N N -0.885 117.818 118.700 0.005 0.000 2.166 153 N HA -0.226 4.514 4.740 0.000 0.000 0.186 153 N C 1.736 177.261 175.510 0.024 0.000 1.019 153 N CA 1.093 54.144 53.050 0.001 0.000 0.856 153 N CB -0.283 38.228 38.487 0.041 0.000 0.993 153 N HN 0.273 nan 8.380 nan 0.000 0.426 154 Y N 1.779 122.060 120.300 -0.032 0.000 2.109 154 Y HA -0.130 4.420 4.550 0.000 0.000 0.285 154 Y C 2.247 178.119 175.900 -0.047 0.000 1.131 154 Y CA 1.041 59.120 58.100 -0.035 0.000 1.121 154 Y CB -0.600 37.844 38.460 -0.026 0.000 0.987 154 Y HN -0.080 nan 8.280 nan 0.000 0.495 155 I N 0.495 120.957 120.570 -0.180 0.000 2.423 155 I HA -0.294 3.876 4.170 0.000 0.000 0.254 155 I C 2.228 178.097 176.117 -0.413 0.000 1.151 155 I CA 1.147 62.260 61.300 -0.312 0.000 1.421 155 I CB -0.590 37.354 38.000 -0.093 0.000 1.079 155 I HN 0.397 nan 8.210 nan 0.000 0.431 156 I N 0.013 120.351 120.570 -0.386 0.000 2.179 156 I HA -0.312 3.858 4.170 0.000 0.000 0.242 156 I C 2.554 178.571 176.117 -0.167 0.000 1.088 156 I CA 1.447 62.481 61.300 -0.443 0.000 1.357 156 I CB -0.846 36.926 38.000 -0.380 0.000 1.051 156 I HN 0.272 nan 8.210 nan 0.000 0.409 157 A N 0.771 123.488 122.820 -0.172 0.000 1.877 157 A HA -0.221 4.099 4.320 0.000 0.000 0.216 157 A C 2.342 179.831 177.584 -0.159 0.000 1.186 157 A CA 1.532 53.499 52.037 -0.116 0.000 0.620 157 A CB -0.775 18.170 19.000 -0.091 0.000 0.822 157 A HN 0.437 nan 8.150 nan 0.000 0.443 158 I N -0.702 119.680 120.570 -0.313 0.000 2.546 158 I HA -0.132 4.039 4.170 0.000 0.000 0.255 158 I C 2.050 178.050 176.117 -0.196 0.000 1.163 158 I CA 0.723 61.862 61.300 -0.267 0.000 1.457 158 I CB -0.039 37.718 38.000 -0.405 0.000 1.092 158 I HN 0.348 nan 8.210 nan 0.000 0.434 159 I N 0.545 120.968 120.570 -0.244 0.000 2.142 159 I HA -0.263 3.907 4.170 0.000 0.000 0.240 159 I C 2.341 178.408 176.117 -0.084 0.000 1.078 159 I CA 1.105 62.252 61.300 -0.255 0.000 1.343 159 I CB -0.487 37.274 38.000 -0.397 0.000 1.046 159 I HN 0.181 nan 8.210 nan 0.000 0.405 160 E N 0.499 120.690 120.200 -0.014 0.000 2.171 160 E HA -0.304 4.046 4.350 0.000 0.000 0.197 160 E C 1.935 178.533 176.600 -0.003 0.000 0.997 160 E CA 1.393 57.795 56.400 0.004 0.000 0.810 160 E CB -0.218 29.503 29.700 0.035 0.000 0.738 160 E HN 0.575 nan 8.360 nan 0.000 0.467 161 E N 0.138 120.325 120.200 -0.022 0.000 2.122 161 E HA -0.081 4.269 4.350 0.000 0.000 0.190 161 E C 0.116 176.722 176.600 0.010 0.000 0.977 161 E CA 0.469 56.864 56.400 -0.008 0.000 0.820 161 E CB 0.372 30.057 29.700 -0.024 0.000 0.770 161 E HN 0.171 nan 8.360 nan 0.000 0.462 162 Q N 0.044 119.848 119.800 0.007 0.000 3.605 162 Q HA 0.196 4.536 4.340 0.000 0.000 0.222 162 Q C -2.330 173.710 176.000 0.067 0.000 0.915 162 Q CA -1.387 54.441 55.803 0.042 0.000 0.731 162 Q CB 1.616 30.382 28.738 0.046 0.000 1.423 162 Q HN 0.122 nan 8.270 nan 0.000 0.446 163 P HA -0.099 nan 4.420 nan 0.000 0.234 163 P C 0.330 177.866 177.300 0.393 0.000 1.167 163 P CA 0.736 64.005 63.100 0.282 0.000 0.763 163 P CB 0.344 32.188 31.700 0.239 0.000 0.835 164 K N -0.564 119.979 120.400 0.238 0.000 2.372 164 K HA 0.100 4.420 4.320 0.000 0.000 0.200 164 K C 0.798 177.477 176.600 0.131 0.000 1.022 164 K CA -0.295 56.141 56.287 0.247 0.000 1.125 164 K CB 0.154 32.780 32.500 0.210 0.000 0.855 164 K HN 0.047 nan 8.250 nan 0.000 0.524 165 N N 0.181 118.919 118.700 0.063 0.000 2.498 165 N HA -0.036 4.705 4.740 0.000 0.000 0.287 165 N C 0.178 175.617 175.510 -0.117 0.000 1.097 165 N CA -0.040 53.021 53.050 0.020 0.000 0.973 165 N CB 0.888 39.408 38.487 0.056 0.000 1.153 165 N HN -0.004 nan 8.380 nan 0.000 0.472 166 Y N 3.018 123.198 120.300 -0.199 0.000 2.269 166 Y HA 0.010 4.561 4.550 0.000 0.000 0.294 166 Y C 2.015 177.846 175.900 -0.115 0.000 1.120 166 Y CA 1.395 59.388 58.100 -0.179 0.000 1.159 166 Y CB 0.146 38.617 38.460 0.018 0.000 1.024 166 Y HN 0.547 nan 8.280 nan 0.000 0.532 167 Q N -0.093 119.535 119.800 -0.288 0.000 2.112 167 Q HA -0.195 4.145 4.340 0.000 0.000 0.206 167 Q C 2.510 177.945 176.000 -0.942 0.000 0.987 167 Q CA 1.704 57.129 55.803 -0.631 0.000 0.858 167 Q CB -1.194 27.148 28.738 -0.660 0.000 0.905 167 Q HN 0.461 nan 8.270 nan 0.000 0.420 168 V N -0.455 119.032 119.914 -0.712 0.000 2.392 168 V HA -0.239 3.881 4.120 0.000 0.000 0.249 168 V C 1.669 177.380 176.094 -0.638 0.000 1.059 168 V CA 1.709 63.605 62.300 -0.673 0.000 1.051 168 V CB -0.387 31.208 31.823 -0.381 0.000 0.658 168 V HN 0.405 nan 8.190 nan 0.000 0.455 169 W N -1.316 119.685 121.300 -0.497 0.000 2.539 169 W HA 0.012 4.672 4.660 0.000 0.000 0.281 169 W C 2.518 178.736 176.519 -0.502 0.000 1.220 169 W CA 1.026 58.098 57.345 -0.455 0.000 1.332 169 W CB -0.503 28.760 29.460 -0.329 0.000 1.095 169 W HN 0.417 nan 8.180 nan 0.000 0.571 170 H N -1.135 117.633 119.070 -0.503 0.000 2.321 170 H HA -0.240 4.317 4.556 0.000 0.000 0.300 170 H C 2.063 177.130 175.328 -0.435 0.000 1.087 170 H CA 2.544 58.280 56.048 -0.519 0.000 1.319 170 H CB -0.687 28.686 29.762 -0.648 0.000 1.379 170 H HN 0.190 nan 8.280 nan 0.000 0.501 171 H N 0.255 118.893 119.070 -0.721 0.000 2.352 171 H HA -0.071 4.486 4.556 0.000 0.000 0.299 171 H C 2.606 177.617 175.328 -0.529 0.000 1.097 171 H CA 1.943 57.589 56.048 -0.670 0.000 1.311 171 H CB -0.063 29.310 29.762 -0.648 0.000 1.377 171 H HN 0.209 nan 8.280 nan 0.000 0.504 172 R N 0.221 120.471 120.500 -0.416 0.000 2.081 172 R HA -0.143 4.198 4.340 0.000 0.000 0.235 172 R C 2.504 178.610 176.300 -0.323 0.000 1.131 172 R CA 1.562 57.430 56.100 -0.387 0.000 0.960 172 R CB -0.160 29.844 30.300 -0.493 0.000 0.856 172 R HN 0.323 nan 8.270 nan 0.000 0.436 173 R N -0.096 120.171 120.500 -0.388 0.000 2.081 173 R HA -0.103 4.237 4.340 0.000 0.000 0.235 173 R C 2.187 178.209 176.300 -0.463 0.000 1.131 173 R CA 1.520 57.336 56.100 -0.472 0.000 0.960 173 R CB -0.170 29.708 30.300 -0.703 0.000 0.856 173 R HN 0.070 nan 8.270 nan 0.000 0.436 174 V N 1.055 120.569 119.914 -0.666 0.000 2.343 174 V HA -0.254 3.866 4.120 0.000 0.000 0.247 174 V C 2.186 177.774 176.094 -0.844 0.000 1.051 174 V CA 1.345 63.138 62.300 -0.844 0.000 1.036 174 V CB -0.434 30.723 31.823 -1.109 0.000 0.654 174 V HN 0.253 nan 8.190 nan 0.000 0.451 175 L N -0.265 120.576 121.223 -0.637 0.000 1.976 175 L HA -0.127 4.213 4.340 0.000 0.000 0.209 175 L C 2.463 179.313 176.870 -0.034 0.000 1.071 175 L CA 1.752 56.413 54.840 -0.298 0.000 0.746 175 L CB -1.064 40.858 42.059 -0.228 0.000 0.890 175 L HN 0.152 nan 8.230 nan 0.000 0.432 176 V N -0.507 119.419 119.914 0.021 0.000 2.392 176 V HA -0.309 3.811 4.120 0.000 0.000 0.249 176 V C 2.408 178.696 176.094 0.323 0.000 1.059 176 V CA 1.768 64.182 62.300 0.189 0.000 1.051 176 V CB -0.650 31.371 31.823 0.329 0.000 0.658 176 V HN 0.496 nan 8.190 nan 0.000 0.455 177 E N -1.085 119.317 120.200 0.336 0.000 2.028 177 E HA -0.211 4.139 4.350 0.000 0.000 0.191 177 E C 2.120 178.921 176.600 0.335 0.000 0.988 177 E CA 1.527 58.149 56.400 0.370 0.000 0.799 177 E CB -0.238 29.628 29.700 0.277 0.000 0.755 177 E HN 0.602 nan 8.360 nan 0.000 0.447 178 W N 0.743 122.102 121.300 0.099 0.000 2.301 178 W HA -0.183 4.477 4.660 0.000 0.000 0.325 178 W C 2.003 178.555 176.519 0.054 0.000 1.250 178 W CA 0.674 58.050 57.345 0.051 0.000 1.261 178 W CB -1.084 28.378 29.460 0.003 0.000 1.157 178 W HN 0.154 nan 8.180 nan 0.000 0.473 179 L N 0.609 122.017 121.223 0.308 0.000 2.549 179 L HA -0.080 4.260 4.340 0.000 0.000 0.229 179 L C 1.160 178.120 176.870 0.150 0.000 1.158 179 L CA 1.023 55.968 54.840 0.175 0.000 0.842 179 L CB -1.622 40.512 42.059 0.125 0.000 0.952 179 L HN 0.033 nan 8.230 nan 0.000 0.452 180 K N 0.618 121.146 120.400 0.213 0.000 3.071 180 K HA -0.237 4.084 4.320 0.000 0.000 0.262 180 K C -0.323 176.373 176.600 0.160 0.000 0.977 180 K CA 0.937 57.369 56.287 0.242 0.000 0.721 180 K CB -1.008 31.604 32.500 0.186 0.000 1.293 180 K HN 0.358 nan 8.250 nan 0.000 0.475 181 D N -0.909 119.519 120.400 0.047 0.000 2.736 181 D HA 0.262 4.902 4.640 0.000 0.000 0.243 181 D C -2.449 173.664 176.300 -0.312 0.000 1.304 181 D CA -1.917 52.011 54.000 -0.119 0.000 0.934 181 D CB 1.602 42.375 40.800 -0.045 0.000 1.382 181 D HN -0.105 nan 8.370 nan 0.000 0.571 182 P HA 0.106 nan 4.420 nan 0.000 0.290 182 P C 0.937 178.038 177.300 -0.332 0.000 1.447 182 P CA -0.075 62.645 63.100 -0.634 0.000 1.127 182 P CB 0.476 31.355 31.700 -1.369 0.000 1.555 183 S N 1.646 117.212 115.700 -0.224 0.000 2.374 183 S HA -0.242 4.228 4.470 0.000 0.000 0.227 183 S C 1.763 176.305 174.600 -0.096 0.000 1.037 183 S CA 1.508 59.627 58.200 -0.135 0.000 1.024 183 S CB -1.158 61.987 63.200 -0.091 0.000 0.861 183 S HN 0.410 nan 8.310 nan 0.000 0.456 184 Q N -0.539 119.213 119.800 -0.081 0.000 2.247 184 Q HA 0.246 4.587 4.340 0.000 0.000 0.204 184 Q C 0.897 176.903 176.000 0.010 0.000 0.872 184 Q CA -0.237 55.545 55.803 -0.035 0.000 0.951 184 Q CB 0.116 28.833 28.738 -0.036 0.000 1.099 184 Q HN 0.390 nan 8.270 nan 0.000 0.501 185 E N 1.699 121.893 120.200 -0.011 0.000 1.997 185 E HA -0.117 4.233 4.350 0.000 0.000 0.196 185 E C 1.957 178.607 176.600 0.083 0.000 0.990 185 E CA 0.575 57.025 56.400 0.084 0.000 0.845 185 E CB -0.424 29.284 29.700 0.013 0.000 0.795 185 E HN 0.207 nan 8.360 nan 0.000 0.479 186 L N 1.538 122.737 121.223 -0.041 0.000 2.113 186 L HA -0.275 4.066 4.340 0.000 0.000 0.221 186 L C 2.339 179.136 176.870 -0.120 0.000 1.084 186 L CA 2.024 56.790 54.840 -0.124 0.000 0.787 186 L CB -1.220 40.731 42.059 -0.180 0.000 0.893 186 L HN 0.423 nan 8.230 nan 0.000 0.440 187 E N -1.575 118.598 120.200 -0.046 0.000 2.158 187 E HA -0.226 4.125 4.350 0.000 0.000 0.191 187 E C 2.307 178.932 176.600 0.043 0.000 0.982 187 E CA 0.576 56.961 56.400 -0.025 0.000 0.823 187 E CB -0.192 29.505 29.700 -0.005 0.000 0.766 187 E HN 0.393 nan 8.360 nan 0.000 0.468 188 F N 1.674 121.603 119.950 -0.034 0.000 2.113 188 F HA -0.091 4.437 4.527 0.000 0.000 0.297 188 F C 1.904 177.717 175.800 0.021 0.000 1.103 188 F CA 1.451 59.444 58.000 -0.011 0.000 1.248 188 F CB -0.246 38.747 39.000 -0.011 0.000 0.999 188 F HN -0.033 nan 8.300 nan 0.000 0.475 189 I N 0.814 121.363 120.570 -0.035 0.000 2.208 189 I HA -0.332 3.838 4.170 0.000 0.000 0.245 189 I C 2.659 178.641 176.117 -0.225 0.000 1.097 189 I CA 1.323 62.552 61.300 -0.119 0.000 1.363 189 I CB -1.107 36.910 38.000 0.028 0.000 1.051 189 I HN 0.296 nan 8.210 nan 0.000 0.413 190 A N 0.140 122.847 122.820 -0.188 0.000 2.067 190 A HA -0.263 4.058 4.320 0.000 0.000 0.219 190 A C 1.923 179.461 177.584 -0.078 0.000 1.158 190 A CA 2.086 54.060 52.037 -0.106 0.000 0.661 190 A CB -0.567 18.360 19.000 -0.121 0.000 0.801 190 A HN 0.460 nan 8.150 nan 0.000 0.452 191 D N -0.295 120.014 120.400 -0.151 0.000 2.123 191 D HA -0.109 4.531 4.640 0.000 0.000 0.200 191 D C 1.752 177.946 176.300 -0.177 0.000 0.976 191 D CA 1.034 54.948 54.000 -0.143 0.000 0.831 191 D CB -0.062 40.648 40.800 -0.150 0.000 0.974 191 D HN 0.248 nan 8.370 nan 0.000 0.469 192 I N 0.783 121.175 120.570 -0.296 0.000 2.179 192 I HA -0.196 3.974 4.170 0.000 0.000 0.242 192 I C 2.370 178.420 176.117 -0.112 0.000 1.088 192 I CA 0.917 62.100 61.300 -0.195 0.000 1.357 192 I CB -1.251 36.666 38.000 -0.138 0.000 1.051 192 I HN 0.215 nan 8.210 nan 0.000 0.409 193 L N 0.457 121.587 121.223 -0.154 0.000 2.353 193 L HA -0.199 4.141 4.340 0.000 0.000 0.220 193 L C 1.970 178.818 176.870 -0.038 0.000 1.133 193 L CA 0.907 55.668 54.840 -0.132 0.000 0.798 193 L CB -0.766 41.145 42.059 -0.247 0.000 0.922 193 L HN 0.327 nan 8.230 nan 0.000 0.445 194 N N -0.223 118.456 118.700 -0.034 0.000 2.409 194 N HA -0.142 4.598 4.740 0.000 0.000 0.179 194 N C 1.758 177.268 175.510 0.000 0.000 1.032 194 N CA 0.844 53.890 53.050 -0.005 0.000 0.898 194 N CB 0.239 38.723 38.487 -0.004 0.000 0.971 194 N HN 0.381 nan 8.380 nan 0.000 0.441 195 Q N -1.593 118.202 119.800 -0.008 0.000 2.396 195 Q HA 0.116 4.456 4.340 0.000 0.000 0.220 195 Q C -0.588 175.429 176.000 0.027 0.000 0.900 195 Q CA 0.462 56.270 55.803 0.009 0.000 0.925 195 Q CB 0.782 29.521 28.738 0.003 0.000 1.065 195 Q HN 0.146 nan 8.270 nan 0.000 0.535 196 D N -0.634 119.784 120.400 0.030 0.000 2.381 196 D HA 0.253 4.893 4.640 0.000 0.000 0.245 196 D C -0.198 176.145 176.300 0.071 0.000 1.297 196 D CA -0.246 53.789 54.000 0.058 0.000 0.931 196 D CB 0.877 41.721 40.800 0.073 0.000 1.334 196 D HN 0.070 nan 8.370 nan 0.000 0.535 197 A N 3.223 126.102 122.820 0.098 0.000 2.272 197 A HA -0.108 4.212 4.320 0.000 0.000 0.213 197 A C 1.413 179.207 177.584 0.350 0.000 1.183 197 A CA 1.069 53.207 52.037 0.167 0.000 0.719 197 A CB -0.032 19.058 19.000 0.151 0.000 0.771 197 A HN 0.476 nan 8.150 nan 0.000 0.484 198 K N -0.556 120.010 120.400 0.277 0.000 2.447 198 K HA 0.082 4.402 4.320 0.000 0.000 0.205 198 K C 0.122 176.920 176.600 0.330 0.000 1.059 198 K CA -0.408 56.094 56.287 0.358 0.000 1.065 198 K CB 0.286 32.912 32.500 0.211 0.000 0.885 198 K HN 0.299 nan 8.250 nan 0.000 0.545 199 N N 1.689 120.516 118.700 0.211 0.000 2.394 199 N HA -0.151 4.589 4.740 0.000 0.000 0.277 199 N C 0.608 176.216 175.510 0.163 0.000 1.346 199 N CA 0.491 53.629 53.050 0.147 0.000 0.910 199 N CB 0.191 38.716 38.487 0.062 0.000 1.201 199 N HN 0.146 nan 8.380 nan 0.000 0.488 200 Y N 5.132 125.430 120.300 -0.004 0.000 2.069 200 Y HA -0.306 4.245 4.550 0.000 0.000 0.278 200 Y C 2.095 177.868 175.900 -0.210 0.000 1.175 200 Y CA 2.015 60.059 58.100 -0.093 0.000 1.134 200 Y CB -0.209 38.105 38.460 -0.244 0.000 0.965 200 Y HN 0.711 nan 8.280 nan 0.000 0.498 201 H N -1.253 117.709 119.070 -0.180 0.000 2.387 201 H HA -0.106 4.450 4.556 0.000 0.000 0.299 201 H C 2.331 177.057 175.328 -1.004 0.000 1.090 201 H CA 1.155 56.854 56.048 -0.580 0.000 1.332 201 H CB -0.753 28.504 29.762 -0.842 0.000 1.386 201 H HN 0.469 nan 8.280 nan 0.000 0.516 202 A N 1.188 123.494 122.820 -0.857 0.000 1.865 202 A HA -0.186 4.134 4.320 0.000 0.000 0.217 202 A C 2.296 179.603 177.584 -0.462 0.000 1.191 202 A CA 1.474 52.983 52.037 -0.879 0.000 0.623 202 A CB -1.300 17.388 19.000 -0.519 0.000 0.826 202 A HN 0.449 nan 8.150 nan 0.000 0.444 203 W N -0.317 120.821 121.300 -0.270 0.000 2.342 203 W HA -0.184 4.477 4.660 0.000 0.000 0.297 203 W C 2.661 179.014 176.519 -0.278 0.000 1.213 203 W CA 1.483 58.695 57.345 -0.221 0.000 1.251 203 W CB -0.255 29.076 29.460 -0.216 0.000 1.136 203 W HN 0.486 nan 8.180 nan 0.000 0.526 204 Q N -0.446 119.256 119.800 -0.164 0.000 2.061 204 Q HA -0.314 4.026 4.340 0.000 0.000 0.204 204 Q C 2.116 178.129 176.000 0.021 0.000 0.984 204 Q CA 2.088 57.797 55.803 -0.157 0.000 0.846 204 Q CB -0.390 28.230 28.738 -0.197 0.000 0.902 204 Q HN 0.373 nan 8.270 nan 0.000 0.421 205 H N 0.191 119.199 119.070 -0.103 0.000 2.353 205 H HA -0.094 4.463 4.556 0.000 0.000 0.300 205 H C 1.950 177.402 175.328 0.206 0.000 1.090 205 H CA 2.066 58.179 56.048 0.109 0.000 1.327 205 H CB 0.012 29.879 29.762 0.174 0.000 1.383 205 H HN 0.150 nan 8.280 nan 0.000 0.508 206 R N 0.095 120.611 120.500 0.027 0.000 2.235 206 R HA -0.067 4.273 4.340 0.000 0.000 0.213 206 R C 1.793 178.092 176.300 -0.001 0.000 1.059 206 R CA 1.118 57.203 56.100 -0.026 0.000 0.997 206 R CB 0.069 30.343 30.300 -0.043 0.000 0.884 206 R HN 0.493 nan 8.270 nan 0.000 0.462 207 Q N -0.642 119.155 119.800 -0.006 0.000 2.062 207 Q HA -0.169 4.171 4.340 0.000 0.000 0.196 207 Q C 1.603 177.655 176.000 0.087 0.000 0.967 207 Q CA 1.416 57.163 55.803 -0.093 0.000 0.832 207 Q CB -0.285 28.175 28.738 -0.463 0.000 0.899 207 Q HN 0.404 nan 8.270 nan 0.000 0.442 208 W N 1.659 122.929 121.300 -0.050 0.000 2.315 208 W HA -0.278 4.382 4.660 0.000 0.000 0.323 208 W C 1.994 178.505 176.519 -0.014 0.000 1.233 208 W CA 1.927 59.268 57.345 -0.006 0.000 1.267 208 W CB -0.591 28.880 29.460 0.018 0.000 1.160 208 W HN -0.154 nan 8.180 nan 0.000 0.474 209 V N 1.373 121.254 119.914 -0.054 0.000 2.250 209 V HA -0.384 3.736 4.120 0.000 0.000 0.250 209 V C 2.255 178.228 176.094 -0.201 0.000 1.060 209 V CA 2.445 64.627 62.300 -0.196 0.000 1.030 209 V CB -1.188 30.542 31.823 -0.155 0.000 0.643 209 V HN 0.295 nan 8.190 nan 0.000 0.445 210 I N -0.739 119.675 120.570 -0.259 0.000 2.226 210 I HA -0.288 3.882 4.170 0.000 0.000 0.245 210 I C 2.721 178.426 176.117 -0.686 0.000 1.100 210 I CA 1.607 62.608 61.300 -0.498 0.000 1.374 210 I CB -0.305 37.353 38.000 -0.570 0.000 1.057 210 I HN 0.391 nan 8.210 nan 0.000 0.413 211 Q N 0.151 119.708 119.800 -0.405 0.000 2.016 211 Q HA -0.181 4.159 4.340 0.000 0.000 0.200 211 Q C 2.200 178.064 176.000 -0.226 0.000 0.978 211 Q CA 1.180 56.893 55.803 -0.150 0.000 0.833 211 Q CB -0.055 28.748 28.738 0.109 0.000 0.895 211 Q HN 0.414 nan 8.270 nan 0.000 0.427 212 E N 0.002 119.920 120.200 -0.470 0.000 2.110 212 E HA -0.146 4.205 4.350 0.000 0.000 0.193 212 E C 1.043 177.142 176.600 -0.836 0.000 0.988 212 E CA 1.074 57.020 56.400 -0.756 0.000 0.804 212 E CB 0.051 28.928 29.700 -1.372 0.000 0.745 212 E HN 0.352 nan 8.360 nan 0.000 0.458 213 F N -0.291 119.449 119.950 -0.350 0.000 2.668 213 F HA 0.321 4.849 4.527 0.000 0.000 0.301 213 F C 0.225 175.916 175.800 -0.181 0.000 1.106 213 F CA -0.625 57.234 58.000 -0.235 0.000 1.289 213 F CB 0.297 39.150 39.000 -0.244 0.000 1.006 213 F HN -0.293 nan 8.300 nan 0.000 0.535 214 R N 1.309 121.764 120.500 -0.075 0.000 3.188 214 R HA -0.165 4.175 4.340 0.000 0.000 0.247 214 R C -0.848 175.390 176.300 -0.102 0.000 0.918 214 R CA 0.275 56.367 56.100 -0.014 0.000 0.629 214 R CB -1.845 28.530 30.300 0.125 0.000 1.087 214 R HN 0.396 nan 8.270 nan 0.000 0.462 215 L N -0.491 120.517 121.223 -0.358 0.000 2.959 215 L HA 0.190 4.530 4.340 0.000 0.000 0.236 215 L C 0.953 177.659 176.870 -0.273 0.000 1.296 215 L CA -0.419 54.282 54.840 -0.231 0.000 1.047 215 L CB -0.003 41.946 42.059 -0.183 0.000 1.395 215 L HN 0.392 nan 8.230 nan 0.000 0.492 216 W N 0.075 121.370 121.300 -0.008 0.000 2.453 216 W HA -0.088 4.572 4.660 0.000 0.000 0.289 216 W C 1.752 178.262 176.519 -0.015 0.000 1.215 216 W CA 0.423 57.756 57.345 -0.020 0.000 1.297 216 W CB -0.084 29.339 29.460 -0.061 0.000 1.113 216 W HN 0.404 nan 8.180 nan 0.000 0.551 217 D N -0.248 120.276 120.400 0.207 0.000 2.292 217 D HA -0.249 4.391 4.640 0.000 0.000 0.205 217 D C 0.935 177.284 176.300 0.081 0.000 0.994 217 D CA 1.513 55.581 54.000 0.114 0.000 0.897 217 D CB -0.506 40.337 40.800 0.072 0.000 0.907 217 D HN 0.399 nan 8.370 nan 0.000 0.467 218 N N -1.295 117.450 118.700 0.075 0.000 2.143 218 N HA 0.031 4.772 4.740 0.000 0.000 0.222 218 N C 0.808 176.381 175.510 0.106 0.000 1.264 218 N CA -0.121 52.969 53.050 0.067 0.000 0.897 218 N CB 0.655 39.162 38.487 0.034 0.000 1.092 218 N HN -0.112 nan 8.380 nan 0.000 0.516 219 E N 1.199 121.482 120.200 0.139 0.000 2.106 219 E HA -0.080 4.270 4.350 0.000 0.000 0.192 219 E C 1.656 178.386 176.600 0.217 0.000 0.984 219 E CA 0.737 57.268 56.400 0.217 0.000 0.806 219 E CB 0.000 29.846 29.700 0.243 0.000 0.750 219 E HN 0.195 nan 8.360 nan 0.000 0.458 220 L N 0.755 122.057 121.223 0.131 0.000 2.083 220 L HA -0.135 4.205 4.340 0.000 0.000 0.209 220 L C 1.916 178.801 176.870 0.025 0.000 1.083 220 L CA 1.772 56.641 54.840 0.048 0.000 0.752 220 L CB -0.640 41.416 42.059 -0.005 0.000 0.899 220 L HN 0.186 nan 8.230 nan 0.000 0.433 221 Q N -2.127 117.709 119.800 0.060 0.000 2.084 221 Q HA -0.266 4.074 4.340 0.000 0.000 0.202 221 Q C 2.123 178.176 176.000 0.088 0.000 0.978 221 Q CA 2.017 57.850 55.803 0.050 0.000 0.844 221 Q CB -0.413 28.363 28.738 0.063 0.000 0.898 221 Q HN 0.559 nan 8.270 nan 0.000 0.426 222 Y N 0.794 121.106 120.300 0.021 0.000 2.097 222 Y HA -0.263 4.287 4.550 0.000 0.000 0.282 222 Y C 2.140 178.069 175.900 0.049 0.000 1.152 222 Y CA 1.173 59.298 58.100 0.042 0.000 1.136 222 Y CB -0.512 37.991 38.460 0.070 0.000 0.975 222 Y HN -0.148 nan 8.280 nan 0.000 0.498 223 V N 0.704 120.630 119.914 0.019 0.000 2.282 223 V HA -0.340 3.781 4.120 0.000 0.000 0.249 223 V C 1.997 177.969 176.094 -0.203 0.000 1.057 223 V CA 2.397 64.628 62.300 -0.115 0.000 1.032 223 V CB -0.664 31.122 31.823 -0.063 0.000 0.645 223 V HN 0.418 nan 8.190 nan 0.000 0.447 224 D N -1.069 119.238 120.400 -0.155 0.000 2.178 224 D HA -0.167 4.474 4.640 0.000 0.000 0.202 224 D C 2.127 178.356 176.300 -0.119 0.000 0.974 224 D CA 0.991 54.900 54.000 -0.150 0.000 0.841 224 D CB -0.211 40.515 40.800 -0.123 0.000 0.953 224 D HN 0.499 nan 8.370 nan 0.000 0.478 225 Q N 0.091 119.820 119.800 -0.118 0.000 2.002 225 Q HA -0.128 4.212 4.340 0.000 0.000 0.204 225 Q C 2.359 178.273 176.000 -0.144 0.000 0.988 225 Q CA 1.018 56.756 55.803 -0.108 0.000 0.843 225 Q CB -0.096 28.587 28.738 -0.092 0.000 0.908 225 Q HN 0.273 nan 8.270 nan 0.000 0.420 226 L N 0.173 121.252 121.223 -0.240 0.000 2.017 226 L HA -0.213 4.127 4.340 0.000 0.000 0.208 226 L C 2.497 179.283 176.870 -0.140 0.000 1.073 226 L CA 0.606 55.331 54.840 -0.192 0.000 0.745 226 L CB -0.599 41.321 42.059 -0.232 0.000 0.894 226 L HN 0.333 nan 8.230 nan 0.000 0.432 227 L N 0.307 121.413 121.223 -0.196 0.000 2.189 227 L HA -0.234 4.106 4.340 0.000 0.000 0.214 227 L C 2.497 179.307 176.870 -0.101 0.000 1.097 227 L CA 1.730 56.439 54.840 -0.219 0.000 0.764 227 L CB -0.728 41.116 42.059 -0.358 0.000 0.900 227 L HN 0.163 nan 8.230 nan 0.000 0.436 228 K N -0.810 119.545 120.400 -0.075 0.000 2.103 228 K HA -0.124 4.196 4.320 0.000 0.000 0.204 228 K C 1.864 178.453 176.600 -0.020 0.000 1.052 228 K CA 1.229 57.497 56.287 -0.032 0.000 0.945 228 K CB 0.095 32.580 32.500 -0.025 0.000 0.722 228 K HN 0.440 nan 8.250 nan 0.000 0.443 229 E N -0.050 120.132 120.200 -0.030 0.000 2.150 229 E HA -0.132 4.218 4.350 0.000 0.000 0.193 229 E C 0.004 176.608 176.600 0.006 0.000 0.985 229 E CA 0.757 57.151 56.400 -0.010 0.000 0.814 229 E CB 0.187 29.878 29.700 -0.015 0.000 0.752 229 E HN 0.104 nan 8.360 nan 0.000 0.466 230 D N -0.662 119.741 120.400 0.006 0.000 2.351 230 D HA 0.006 4.647 4.640 0.000 0.000 0.235 230 D C 0.632 176.965 176.300 0.055 0.000 1.331 230 D CA -0.212 53.809 54.000 0.035 0.000 0.959 230 D CB 1.088 41.916 40.800 0.046 0.000 1.432 230 D HN -0.110 nan 8.370 nan 0.000 0.544 231 V N 2.354 122.315 119.914 0.077 0.000 2.794 231 V HA -0.171 3.949 4.120 0.000 0.000 0.260 231 V C 2.009 178.297 176.094 0.324 0.000 1.103 231 V CA 1.317 63.720 62.300 0.172 0.000 1.125 231 V CB -0.725 31.197 31.823 0.165 0.000 0.702 231 V HN 0.387 nan 8.190 nan 0.000 0.494 232 R N 0.264 120.879 120.500 0.191 0.000 2.280 232 R HA 0.137 4.478 4.340 0.000 0.000 0.195 232 R C 0.976 177.386 176.300 0.183 0.000 0.935 232 R CA -0.098 56.106 56.100 0.173 0.000 1.033 232 R CB -0.142 30.217 30.300 0.099 0.000 0.964 232 R HN 0.454 nan 8.270 nan 0.000 0.489 233 N N 1.720 120.521 118.700 0.169 0.000 2.400 233 N HA -0.089 4.651 4.740 0.000 0.000 0.278 233 N C 0.344 175.967 175.510 0.188 0.000 1.247 233 N CA 0.300 53.429 53.050 0.132 0.000 0.970 233 N CB 0.397 38.935 38.487 0.085 0.000 1.312 233 N HN 0.067 nan 8.380 nan 0.000 0.488 234 N N 1.584 120.382 118.700 0.164 0.000 2.364 234 N HA -0.062 4.678 4.740 0.000 0.000 0.183 234 N C 1.068 176.602 175.510 0.041 0.000 1.022 234 N CA 0.997 54.146 53.050 0.164 0.000 0.883 234 N CB 0.254 38.784 38.487 0.071 0.000 0.965 234 N HN 0.331 nan 8.380 nan 0.000 0.438 235 S N -1.171 114.476 115.700 -0.088 0.000 2.423 235 S HA -0.016 4.454 4.470 0.000 0.000 0.231 235 S C 1.775 175.940 174.600 -0.725 0.000 1.014 235 S CA 0.620 58.567 58.200 -0.421 0.000 0.965 235 S CB 0.026 62.949 63.200 -0.463 0.000 0.785 235 S HN 0.186 nan 8.310 nan 0.000 0.495 236 V N -0.430 119.232 119.914 -0.421 0.000 2.649 236 V HA -0.049 4.071 4.120 0.000 0.000 0.248 236 V C 1.728 177.614 176.094 -0.348 0.000 1.054 236 V CA 0.959 62.989 62.300 -0.449 0.000 1.073 236 V CB -0.676 30.980 31.823 -0.278 0.000 0.699 236 V HN 0.561 nan 8.190 nan 0.000 0.463 237 W N 0.807 121.993 121.300 -0.190 0.000 2.358 237 W HA -0.164 4.496 4.660 0.000 0.000 0.303 237 W C 2.524 179.025 176.519 -0.031 0.000 1.208 237 W CA 1.781 59.034 57.345 -0.153 0.000 1.274 237 W CB -0.557 28.832 29.460 -0.118 0.000 1.138 237 W HN 0.306 nan 8.180 nan 0.000 0.515 238 N N 0.238 119.022 118.700 0.140 0.000 2.120 238 N HA -0.259 4.482 4.740 0.000 0.000 0.188 238 N C 1.733 177.312 175.510 0.115 0.000 1.024 238 N CA 1.863 54.983 53.050 0.116 0.000 0.852 238 N CB -0.409 38.063 38.487 -0.025 0.000 1.003 238 N HN 0.029 nan 8.380 nan 0.000 0.424 239 Q N 0.849 120.576 119.800 -0.123 0.000 2.096 239 Q HA -0.142 4.198 4.340 0.000 0.000 0.204 239 Q C 2.116 178.241 176.000 0.210 0.000 0.982 239 Q CA 1.630 57.427 55.803 -0.011 0.000 0.850 239 Q CB -0.317 28.289 28.738 -0.221 0.000 0.901 239 Q HN 0.410 nan 8.270 nan 0.000 0.422 240 R N -0.983 119.580 120.500 0.106 0.000 2.094 240 R HA -0.249 4.091 4.340 0.000 0.000 0.239 240 R C 2.416 178.928 176.300 0.353 0.000 1.137 240 R CA 1.868 58.053 56.100 0.141 0.000 0.943 240 R CB -0.699 29.576 30.300 -0.043 0.000 0.850 240 R HN 0.526 nan 8.270 nan 0.000 0.433 241 H N -0.482 118.854 119.070 0.444 0.000 2.319 241 H HA -0.215 4.341 4.556 0.000 0.000 0.297 241 H C 1.924 177.510 175.328 0.431 0.000 1.097 241 H CA 2.238 58.617 56.048 0.551 0.000 1.285 241 H CB -0.330 29.710 29.762 0.464 0.000 1.368 241 H HN 0.303 nan 8.280 nan 0.000 0.495 242 F N 1.185 121.338 119.950 0.338 0.000 2.043 242 F HA -0.247 4.281 4.527 0.000 0.000 0.297 242 F C 2.540 178.482 175.800 0.237 0.000 1.121 242 F CA 1.780 59.947 58.000 0.280 0.000 1.199 242 F CB -0.888 38.276 39.000 0.273 0.000 0.968 242 F HN -0.046 nan 8.300 nan 0.000 0.478 243 V N 1.146 121.197 119.914 0.229 0.000 2.233 243 V HA -0.350 3.770 4.120 0.000 0.000 0.247 243 V C 2.509 178.494 176.094 -0.180 0.000 1.050 243 V CA 2.377 64.741 62.300 0.108 0.000 1.010 243 V CB -0.808 31.152 31.823 0.228 0.000 0.637 243 V HN 0.420 nan 8.190 nan 0.000 0.444 244 I N 0.286 120.760 120.570 -0.160 0.000 2.127 244 I HA -0.268 3.902 4.170 0.000 0.000 0.241 244 I C 2.619 178.439 176.117 -0.494 0.000 1.075 244 I CA 1.893 62.959 61.300 -0.391 0.000 1.334 244 I CB -0.562 37.098 38.000 -0.566 0.000 1.040 244 I HN 0.278 nan 8.210 nan 0.000 0.405 245 S N 0.811 116.277 115.700 -0.391 0.000 2.387 245 S HA -0.183 4.287 4.470 0.000 0.000 0.230 245 S C 1.519 175.904 174.600 -0.358 0.000 1.035 245 S CA 1.492 59.518 58.200 -0.290 0.000 1.014 245 S CB -0.384 62.739 63.200 -0.127 0.000 0.836 245 S HN 0.490 nan 8.310 nan 0.000 0.466 246 N N 0.347 118.712 118.700 -0.559 0.000 2.280 246 N HA 0.067 4.808 4.740 0.000 0.000 0.192 246 N C 1.336 176.293 175.510 -0.922 0.000 1.109 246 N CA 0.965 53.537 53.050 -0.797 0.000 0.855 246 N CB 0.506 38.265 38.487 -1.213 0.000 0.974 246 N HN 0.648 nan 8.380 nan 0.000 0.482 247 T N -2.003 112.134 114.554 -0.694 0.000 3.556 247 T HA -0.016 4.334 4.350 0.000 0.000 0.204 247 T C 1.941 176.424 174.700 -0.363 0.000 0.896 247 T CA 0.903 62.677 62.100 -0.543 0.000 1.380 247 T CB -0.604 68.011 68.868 -0.421 0.000 1.584 247 T HN 0.026 nan 8.240 nan 0.000 0.411 248 T N -0.857 113.506 114.554 -0.319 0.000 3.057 248 T HA 0.488 4.838 4.350 0.000 0.000 0.254 248 T C 1.349 175.888 174.700 -0.268 0.000 1.094 248 T CA 0.595 62.542 62.100 -0.255 0.000 1.088 248 T CB -0.912 67.826 68.868 -0.217 0.000 0.934 248 T HN 1.528 nan 8.240 nan 0.000 0.497 249 G N 0.539 109.125 108.800 -0.356 0.000 2.819 249 G HA2 -0.199 3.761 3.960 0.000 0.000 0.682 249 G HA3 -0.199 3.761 3.960 0.000 0.000 0.682 249 G C -0.217 174.459 174.900 -0.373 0.000 1.481 249 G CA -0.191 44.722 45.100 -0.311 0.000 0.904 249 G HN 0.304 nan 8.290 nan 0.000 0.563 250 Y N 0.301 120.542 120.300 -0.099 0.000 2.466 250 Y HA 0.250 4.800 4.550 0.000 0.000 0.272 250 Y C 2.855 178.735 175.900 -0.032 0.000 1.169 250 Y CA 1.177 59.237 58.100 -0.067 0.000 1.285 250 Y CB 0.681 39.100 38.460 -0.068 0.000 1.078 250 Y HN 0.441 nan 8.280 nan 0.000 0.523 251 S N -0.680 115.061 115.700 0.068 0.000 2.522 251 S HA -0.099 4.372 4.470 0.000 0.000 0.227 251 S C 0.361 174.978 174.600 0.029 0.000 0.986 251 S CA 0.340 58.574 58.200 0.056 0.000 0.929 251 S CB -0.304 62.917 63.200 0.035 0.000 0.769 251 S HN 0.342 nan 8.310 nan 0.000 0.529 252 D N 1.919 122.315 120.400 -0.007 0.000 2.348 252 D HA 0.088 4.728 4.640 0.000 0.000 0.259 252 D C 1.282 177.586 176.300 0.006 0.000 1.296 252 D CA -0.098 53.892 54.000 -0.017 0.000 0.931 252 D CB 0.321 41.086 40.800 -0.057 0.000 1.067 252 D HN -0.029 nan 8.370 nan 0.000 0.503 253 R N 3.251 123.765 120.500 0.024 0.000 2.165 253 R HA -0.277 4.063 4.340 0.000 0.000 0.254 253 R C 1.705 178.021 176.300 0.026 0.000 1.153 253 R CA 1.785 57.907 56.100 0.038 0.000 0.971 253 R CB -0.804 29.519 30.300 0.037 0.000 0.878 253 R HN 0.551 nan 8.270 nan 0.000 0.449 254 A N 0.834 123.659 122.820 0.009 0.000 1.968 254 A HA -0.086 4.234 4.320 0.000 0.000 0.217 254 A C 2.419 180.002 177.584 -0.001 0.000 1.169 254 A CA 1.478 53.517 52.037 0.003 0.000 0.638 254 A CB -0.474 18.521 19.000 -0.007 0.000 0.812 254 A HN 0.278 nan 8.150 nan 0.000 0.446 255 V N -2.378 117.525 119.914 -0.018 0.000 2.453 255 V HA -0.112 4.008 4.120 0.000 0.000 0.247 255 V C 2.159 178.272 176.094 0.033 0.000 1.048 255 V CA 1.778 64.059 62.300 -0.032 0.000 1.049 255 V CB -0.809 30.944 31.823 -0.117 0.000 0.672 255 V HN 0.266 nan 8.190 nan 0.000 0.457 256 L N 0.538 121.797 121.223 0.060 0.000 1.961 256 L HA -0.083 4.257 4.340 0.000 0.000 0.210 256 L C 2.781 179.688 176.870 0.062 0.000 1.072 256 L CA 2.377 57.276 54.840 0.099 0.000 0.749 256 L CB -1.033 41.065 42.059 0.065 0.000 0.889 256 L HN 0.340 nan 8.230 nan 0.000 0.432 257 E N -0.379 119.842 120.200 0.036 0.000 2.108 257 E HA -0.334 4.016 4.350 0.000 0.000 0.203 257 E C 2.392 179.021 176.600 0.049 0.000 1.022 257 E CA 1.829 58.245 56.400 0.028 0.000 0.823 257 E CB -0.265 29.450 29.700 0.026 0.000 0.744 257 E HN 0.392 nan 8.360 nan 0.000 0.456 258 R N 0.473 121.007 120.500 0.055 0.000 2.080 258 R HA -0.178 4.163 4.340 0.000 0.000 0.236 258 R C 2.125 178.508 176.300 0.138 0.000 1.137 258 R CA 1.621 57.763 56.100 0.071 0.000 0.943 258 R CB -0.058 30.262 30.300 0.034 0.000 0.846 258 R HN 0.025 nan 8.270 nan 0.000 0.431 259 E N 0.277 120.578 120.200 0.168 0.000 2.023 259 E HA -0.166 4.185 4.350 0.000 0.000 0.196 259 E C 2.124 178.921 176.600 0.328 0.000 1.003 259 E CA 1.477 58.060 56.400 0.306 0.000 0.809 259 E CB -0.625 29.310 29.700 0.392 0.000 0.755 259 E HN 0.198 nan 8.360 nan 0.000 0.449 260 V N 1.177 121.195 119.914 0.174 0.000 2.252 260 V HA -0.328 3.792 4.120 0.000 0.000 0.249 260 V C 2.611 178.740 176.094 0.060 0.000 1.056 260 V CA 2.266 64.610 62.300 0.073 0.000 1.022 260 V CB -0.601 31.201 31.823 -0.036 0.000 0.641 260 V HN 0.284 nan 8.190 nan 0.000 0.445 261 Q N -1.275 118.563 119.800 0.064 0.000 2.029 261 Q HA -0.305 4.035 4.340 0.000 0.000 0.209 261 Q C 2.164 178.207 176.000 0.073 0.000 0.999 261 Q CA 2.787 58.617 55.803 0.044 0.000 0.857 261 Q CB -0.516 28.255 28.738 0.054 0.000 0.926 261 Q HN 0.775 nan 8.270 nan 0.000 0.415 262 Y N 0.714 121.032 120.300 0.031 0.000 2.139 262 Y HA -0.315 4.235 4.550 0.000 0.000 0.282 262 Y C 2.188 178.127 175.900 0.065 0.000 1.179 262 Y CA 2.151 60.278 58.100 0.044 0.000 1.161 262 Y CB -0.561 37.936 38.460 0.062 0.000 0.970 262 Y HN 0.110 nan 8.280 nan 0.000 0.511 263 T N 1.163 115.778 114.554 0.102 0.000 2.777 263 T HA -0.161 4.189 4.350 0.000 0.000 0.266 263 T C 2.010 176.571 174.700 -0.233 0.000 1.040 263 T CA 1.695 63.791 62.100 -0.006 0.000 1.141 263 T CB -0.522 68.447 68.868 0.168 0.000 0.868 263 T HN 0.339 nan 8.240 nan 0.000 0.444 264 L N 0.804 121.900 121.223 -0.212 0.000 2.083 264 L HA -0.066 4.274 4.340 0.000 0.000 0.209 264 L C 2.822 179.541 176.870 -0.252 0.000 1.083 264 L CA 1.304 55.969 54.840 -0.292 0.000 0.752 264 L CB -0.540 41.381 42.059 -0.230 0.000 0.899 264 L HN 0.339 nan 8.230 nan 0.000 0.433 265 E N 0.182 120.260 120.200 -0.203 0.000 2.077 265 E HA -0.248 4.103 4.350 0.000 0.000 0.193 265 E C 2.316 178.790 176.600 -0.211 0.000 0.989 265 E CA 1.198 57.490 56.400 -0.180 0.000 0.800 265 E CB 0.125 29.731 29.700 -0.156 0.000 0.746 265 E HN 0.309 nan 8.360 nan 0.000 0.452 266 M N 0.575 119.999 119.600 -0.294 0.000 2.132 266 M HA -0.117 4.363 4.480 0.000 0.000 0.263 266 M C 2.338 178.525 176.300 -0.188 0.000 1.065 266 M CA 1.153 56.318 55.300 -0.224 0.000 1.122 266 M CB -0.815 31.682 32.600 -0.172 0.000 1.365 266 M HN 0.230 nan 8.290 nan 0.000 0.411 267 I N -0.129 120.261 120.570 -0.300 0.000 2.127 267 I HA -0.346 3.824 4.170 0.000 0.000 0.241 267 I C 2.374 178.416 176.117 -0.125 0.000 1.075 267 I CA 1.309 62.417 61.300 -0.320 0.000 1.334 267 I CB -0.608 36.996 38.000 -0.661 0.000 1.040 267 I HN 0.327 nan 8.210 nan 0.000 0.405 268 K N 0.827 121.149 120.400 -0.131 0.000 2.059 268 K HA -0.207 4.113 4.320 0.000 0.000 0.212 268 K C 2.079 178.721 176.600 0.070 0.000 1.050 268 K CA 1.552 57.837 56.287 -0.004 0.000 0.927 268 K CB -0.308 32.166 32.500 -0.042 0.000 0.714 268 K HN 0.326 nan 8.250 nan 0.000 0.447 269 L N 0.124 121.349 121.223 0.003 0.000 2.131 269 L HA -0.057 4.284 4.340 0.000 0.000 0.206 269 L C 0.880 177.773 176.870 0.037 0.000 1.087 269 L CA 0.527 55.378 54.840 0.019 0.000 0.767 269 L CB 0.156 42.211 42.059 -0.006 0.000 0.917 269 L HN -0.118 nan 8.230 nan 0.000 0.441 270 V N 0.158 120.088 119.914 0.027 0.000 2.320 270 V HA 0.188 4.309 4.120 0.000 0.000 0.257 270 V C -1.626 174.513 176.094 0.074 0.000 0.996 270 V CA -0.833 61.503 62.300 0.059 0.000 0.928 270 V CB 0.739 32.595 31.823 0.055 0.000 1.169 270 V HN -0.013 nan 8.190 nan 0.000 0.475 271 P HA -0.177 nan 4.420 nan 0.000 0.217 271 P C 0.911 178.235 177.300 0.039 0.000 1.151 271 P CA 1.709 64.850 63.100 0.069 0.000 0.849 271 P CB 0.117 31.779 31.700 -0.062 0.000 0.787 272 H N -3.296 115.911 119.070 0.228 0.000 2.529 272 H HA 0.125 4.681 4.556 0.000 0.000 0.277 272 H C 0.551 175.877 175.328 -0.003 0.000 1.004 272 H CA -0.355 55.838 56.048 0.242 0.000 1.167 272 H CB -0.588 29.325 29.762 0.251 0.000 1.445 272 H HN 0.015 nan 8.280 nan 0.000 0.554 273 N N 1.707 120.444 118.700 0.061 0.000 2.399 273 N HA -0.085 4.656 4.740 0.000 0.000 0.259 273 N C 1.026 176.427 175.510 -0.183 0.000 1.160 273 N CA 0.189 53.212 53.050 -0.046 0.000 0.946 273 N CB 0.581 39.066 38.487 -0.003 0.000 1.156 273 N HN 0.358 nan 8.380 nan 0.000 0.489 274 E N 2.173 122.147 120.200 -0.376 0.000 2.265 274 E HA -0.136 4.214 4.350 0.000 0.000 0.196 274 E C 0.734 177.203 176.600 -0.218 0.000 0.996 274 E CA 0.577 56.711 56.400 -0.442 0.000 0.832 274 E CB 0.287 29.745 29.700 -0.403 0.000 0.756 274 E HN 0.635 nan 8.360 nan 0.000 0.491 275 S N 0.001 115.545 115.700 -0.260 0.000 2.368 275 S HA -0.126 4.345 4.470 0.000 0.000 0.224 275 S C 1.943 176.061 174.600 -0.803 0.000 1.029 275 S CA 0.996 58.931 58.200 -0.441 0.000 0.988 275 S CB -0.093 62.844 63.200 -0.438 0.000 0.838 275 S HN 0.467 nan 8.310 nan 0.000 0.462 276 A N 0.092 122.409 122.820 -0.837 0.000 1.930 276 A HA -0.091 4.230 4.320 0.000 0.000 0.217 276 A C 1.798 179.055 177.584 -0.545 0.000 1.175 276 A CA 1.115 52.546 52.037 -1.009 0.000 0.627 276 A CB -0.949 17.613 19.000 -0.729 0.000 0.815 276 A HN 0.675 nan 8.150 nan 0.000 0.443 277 W N 0.694 121.797 121.300 -0.327 0.000 2.358 277 W HA -0.149 4.511 4.660 0.000 0.000 0.303 277 W C 2.072 178.580 176.519 -0.020 0.000 1.208 277 W CA 1.251 58.516 57.345 -0.133 0.000 1.274 277 W CB -0.274 29.130 29.460 -0.094 0.000 1.138 277 W HN 0.338 nan 8.180 nan 0.000 0.515 278 N N -0.950 117.819 118.700 0.114 0.000 2.244 278 N HA -0.213 4.527 4.740 0.000 0.000 0.183 278 N C 1.326 176.847 175.510 0.018 0.000 1.016 278 N CA 1.348 54.436 53.050 0.063 0.000 0.866 278 N CB -1.140 37.343 38.487 -0.007 0.000 0.980 278 N HN 0.229 nan 8.380 nan 0.000 0.430 279 Y N 1.438 121.618 120.300 -0.201 0.000 2.133 279 Y HA -0.100 4.451 4.550 0.000 0.000 0.287 279 Y C 2.267 178.129 175.900 -0.064 0.000 1.134 279 Y CA 1.084 59.091 58.100 -0.155 0.000 1.133 279 Y CB -0.601 37.684 38.460 -0.292 0.000 0.987 279 Y HN -0.013 nan 8.280 nan 0.000 0.502 280 L N 0.976 122.193 121.223 -0.009 0.000 2.187 280 L HA -0.195 4.145 4.340 0.000 0.000 0.213 280 L C 2.334 179.291 176.870 0.145 0.000 1.100 280 L CA 2.210 57.045 54.840 -0.007 0.000 0.765 280 L CB -0.621 41.370 42.059 -0.114 0.000 0.904 280 L HN 0.290 nan 8.230 nan 0.000 0.437 281 K N -1.311 119.228 120.400 0.232 0.000 2.186 281 K HA 0.018 4.338 4.320 0.000 0.000 0.202 281 K C 1.980 178.536 176.600 -0.072 0.000 1.052 281 K CA 0.898 57.244 56.287 0.099 0.000 0.965 281 K CB -0.330 32.178 32.500 0.013 0.000 0.746 281 K HN 0.367 nan 8.250 nan 0.000 0.457 282 G N 2.113 110.836 108.800 -0.129 0.000 2.402 282 G HA2 -0.186 3.774 3.960 0.000 0.000 0.216 282 G HA3 -0.186 3.774 3.960 0.000 0.000 0.216 282 G C 1.460 176.202 174.900 -0.264 0.000 1.162 282 G CA 0.986 45.962 45.100 -0.208 0.000 0.777 282 G HN 0.489 nan 8.290 nan 0.000 0.539 283 I N -2.074 118.264 120.570 -0.387 0.000 3.428 283 I HA 0.297 4.468 4.170 0.000 0.000 0.286 283 I C 1.665 177.640 176.117 -0.236 0.000 1.287 283 I CA 0.660 61.697 61.300 -0.439 0.000 1.396 283 I CB -0.036 37.535 38.000 -0.716 0.000 1.062 283 I HN 0.108 nan 8.210 nan 0.000 0.471 284 L N 0.537 121.673 121.223 -0.145 0.000 2.803 284 L HA 0.122 4.462 4.340 0.000 0.000 0.246 284 L C 2.514 179.420 176.870 0.060 0.000 1.100 284 L CA 0.199 55.012 54.840 -0.045 0.000 0.919 284 L CB -0.271 41.722 42.059 -0.110 0.000 1.285 284 L HN 0.214 nan 8.230 nan 0.000 0.522 285 Q N 1.058 120.848 119.800 -0.017 0.000 2.291 285 Q HA -0.191 4.149 4.340 0.000 0.000 0.205 285 Q C 1.246 177.252 176.000 0.011 0.000 0.970 285 Q CA 1.639 57.432 55.803 -0.017 0.000 0.876 285 Q CB -0.288 28.407 28.738 -0.072 0.000 0.935 285 Q HN 0.569 nan 8.270 nan 0.000 0.455 286 D N 1.651 122.057 120.400 0.011 0.000 2.084 286 D HA -0.211 4.430 4.640 0.000 0.000 0.196 286 D C 1.671 178.001 176.300 0.049 0.000 0.985 286 D CA 1.112 55.126 54.000 0.024 0.000 0.826 286 D CB -0.543 40.269 40.800 0.020 0.000 0.978 286 D HN 0.264 nan 8.370 nan 0.000 0.456 287 R N 0.158 120.712 120.500 0.090 0.000 2.339 287 R HA 0.236 4.576 4.340 0.000 0.000 0.199 287 R C 0.568 176.904 176.300 0.060 0.000 1.018 287 R CA 0.678 56.835 56.100 0.096 0.000 1.036 287 R CB -0.101 30.306 30.300 0.178 0.000 0.899 287 R HN 0.434 nan 8.270 nan 0.000 0.473 288 G N 1.087 109.932 108.800 0.075 0.000 3.383 288 G HA2 -0.167 3.793 3.960 0.000 0.000 0.685 288 G HA3 -0.167 3.793 3.960 0.000 0.000 0.685 288 G C 0.163 175.112 174.900 0.082 0.000 1.104 288 G CA -0.868 44.255 45.100 0.038 0.000 0.957 288 G HN 0.034 nan 8.290 nan 0.000 0.461 289 L N 2.657 123.937 121.223 0.095 0.000 2.021 289 L HA -0.156 4.185 4.340 0.000 0.000 0.215 289 L C 3.202 180.165 176.870 0.156 0.000 1.074 289 L CA 3.431 58.365 54.840 0.156 0.000 0.760 289 L CB -0.873 41.200 42.059 0.024 0.000 0.889 289 L HN 1.382 nan 8.230 nan 0.000 0.433 290 S N -1.510 114.217 115.700 0.046 0.000 2.500 290 S HA -0.216 4.254 4.470 0.000 0.000 0.239 290 S C 2.067 176.607 174.600 -0.100 0.000 0.989 290 S CA 0.715 58.921 58.200 0.009 0.000 0.951 290 S CB -0.644 62.559 63.200 0.004 0.000 0.759 290 S HN 0.446 nan 8.310 nan 0.000 0.523 291 R N -0.181 120.154 120.500 -0.276 0.000 2.285 291 R HA 0.032 4.373 4.340 0.000 0.000 0.213 291 R C -0.498 175.327 176.300 -0.792 0.000 1.068 291 R CA 0.733 56.478 56.100 -0.591 0.000 1.004 291 R CB -0.040 29.769 30.300 -0.819 0.000 0.873 291 R HN 0.561 nan 8.270 nan 0.000 0.467 292 Y N -0.007 120.315 120.300 0.036 0.000 2.721 292 Y HA 0.269 4.820 4.550 0.000 0.000 0.328 292 Y C -1.591 174.335 175.900 0.042 0.000 1.003 292 Y CA -2.895 55.229 58.100 0.040 0.000 1.275 292 Y CB 1.156 39.646 38.460 0.050 0.000 1.097 292 Y HN -0.017 nan 8.280 nan 0.000 0.514 293 P HA -0.132 nan 4.420 nan 0.000 0.219 293 P C 0.187 177.537 177.300 0.084 0.000 1.150 293 P CA 1.395 64.539 63.100 0.073 0.000 0.814 293 P CB 0.392 32.115 31.700 0.038 0.000 0.787 294 N N -0.471 118.284 118.700 0.090 0.000 2.268 294 N HA 0.048 4.788 4.740 0.000 0.000 0.204 294 N C 1.527 177.076 175.510 0.064 0.000 1.124 294 N CA -0.277 52.813 53.050 0.066 0.000 0.838 294 N CB -0.228 38.288 38.487 0.049 0.000 0.994 294 N HN 0.028 nan 8.380 nan 0.000 0.489 295 L N 0.615 121.896 121.223 0.096 0.000 2.291 295 L HA 0.044 4.384 4.340 0.000 0.000 0.214 295 L C 1.957 178.865 176.870 0.063 0.000 1.120 295 L CA 0.803 55.690 54.840 0.078 0.000 0.799 295 L CB -0.207 41.937 42.059 0.142 0.000 0.925 295 L HN 0.243 nan 8.230 nan 0.000 0.446 296 L N -0.471 120.798 121.223 0.077 0.000 2.049 296 L HA -0.052 4.288 4.340 0.000 0.000 0.203 296 L C 1.962 178.854 176.870 0.037 0.000 1.074 296 L CA 1.856 56.730 54.840 0.056 0.000 0.749 296 L CB -1.055 41.040 42.059 0.061 0.000 0.907 296 L HN 0.301 nan 8.230 nan 0.000 0.439 297 N N -0.284 118.440 118.700 0.040 0.000 2.094 297 N HA -0.245 4.495 4.740 0.000 0.000 0.191 297 N C 1.791 177.306 175.510 0.009 0.000 1.023 297 N CA 1.989 55.056 53.050 0.029 0.000 0.857 297 N CB -0.358 38.146 38.487 0.029 0.000 1.013 297 N HN 0.537 nan 8.380 nan 0.000 0.426 298 Q N 0.220 120.019 119.800 -0.001 0.000 2.084 298 Q HA -0.057 4.284 4.340 0.000 0.000 0.202 298 Q C 2.016 177.986 176.000 -0.049 0.000 0.978 298 Q CA 0.952 56.737 55.803 -0.031 0.000 0.844 298 Q CB -0.183 28.529 28.738 -0.044 0.000 0.898 298 Q HN 0.432 nan 8.270 nan 0.000 0.426 299 L N 0.297 121.496 121.223 -0.040 0.000 2.141 299 L HA -0.175 4.165 4.340 0.000 0.000 0.209 299 L C 2.218 179.084 176.870 -0.007 0.000 1.094 299 L CA 0.745 55.566 54.840 -0.032 0.000 0.763 299 L CB -0.365 41.690 42.059 -0.006 0.000 0.908 299 L HN 0.281 nan 8.230 nan 0.000 0.437 300 L N -0.465 120.759 121.223 0.001 0.000 2.131 300 L HA -0.204 4.136 4.340 0.000 0.000 0.210 300 L C 1.802 178.676 176.870 0.007 0.000 1.092 300 L CA 0.931 55.778 54.840 0.012 0.000 0.759 300 L CB -0.509 41.564 42.059 0.024 0.000 0.903 300 L HN 0.242 nan 8.230 nan 0.000 0.435 301 D N -0.340 120.055 120.400 -0.008 0.000 2.317 301 D HA -0.045 4.595 4.640 0.000 0.000 0.211 301 D C 2.223 178.503 176.300 -0.034 0.000 0.966 301 D CA 0.744 54.737 54.000 -0.012 0.000 0.876 301 D CB 0.185 40.974 40.800 -0.018 0.000 0.927 301 D HN 0.262 nan 8.370 nan 0.000 0.519 302 L N 0.168 121.345 121.223 -0.078 0.000 2.375 302 L HA -0.003 4.338 4.340 0.000 0.000 0.215 302 L C 2.334 179.195 176.870 -0.015 0.000 1.108 302 L CA 0.318 55.037 54.840 -0.201 0.000 0.830 302 L CB -0.029 41.864 42.059 -0.277 0.000 0.959 302 L HN 0.015 nan 8.230 nan 0.000 0.457 303 Q N 0.733 120.557 119.800 0.039 0.000 2.029 303 Q HA -0.233 4.107 4.340 0.000 0.000 0.209 303 Q C -0.610 175.461 176.000 0.119 0.000 0.999 303 Q CA 2.204 58.052 55.803 0.075 0.000 0.857 303 Q CB -0.863 27.897 28.738 0.036 0.000 0.926 303 Q HN 0.212 nan 8.270 nan 0.000 0.415 304 P HA -0.223 nan 4.420 nan 0.000 0.217 304 P C 0.297 177.650 177.300 0.089 0.000 0.937 304 P CA 2.559 65.715 63.100 0.093 0.000 1.028 304 P CB -0.222 31.540 31.700 0.102 0.000 0.735 305 S N -2.883 112.885 115.700 0.115 0.000 2.060 305 S HA 0.493 4.963 4.470 0.000 0.000 0.156 305 S C -0.268 174.180 174.600 -0.254 0.000 1.690 305 S CA -0.455 57.722 58.200 -0.038 0.000 1.238 305 S CB -0.099 63.040 63.200 -0.102 0.000 1.150 305 S HN 0.217 nan 8.310 nan 0.000 0.437 306 H N 0.308 119.389 119.070 0.018 0.000 1.718 306 H HA 0.213 4.769 4.556 0.000 0.000 0.132 306 H C 0.945 176.247 175.328 -0.043 0.000 1.127 306 H CA 0.494 56.543 56.048 0.002 0.000 0.969 306 H CB -0.631 29.142 29.762 0.018 0.000 0.595 306 H HN 0.614 nan 8.280 nan 0.000 0.274 307 S N 1.494 117.283 115.700 0.148 0.000 3.034 307 S HA 0.135 4.606 4.470 0.000 0.000 0.269 307 S C 0.524 175.111 174.600 -0.022 0.000 1.498 307 S CA 0.658 58.882 58.200 0.041 0.000 1.096 307 S CB 0.267 63.486 63.200 0.030 0.000 0.770 307 S HN 0.953 nan 8.310 nan 0.000 0.462 308 S N -2.098 113.558 115.700 -0.074 0.000 2.621 308 S HA 0.354 4.824 4.470 0.000 0.000 0.271 308 S C -2.939 171.506 174.600 -0.259 0.000 1.131 308 S CA -0.433 57.719 58.200 -0.081 0.000 0.962 308 S CB 0.318 63.501 63.200 -0.028 0.000 1.199 308 S HN 0.540 nan 8.310 nan 0.000 0.474 309 P HA 0.018 nan 4.420 nan 0.000 0.230 309 P C 0.656 177.629 177.300 -0.545 0.000 1.158 309 P CA 1.164 63.991 63.100 -0.456 0.000 0.769 309 P CB -0.332 31.091 31.700 -0.462 0.000 0.807 310 Y N -0.354 119.710 120.300 -0.394 0.000 2.206 310 Y HA 0.012 4.562 4.550 0.000 0.000 0.292 310 Y C 2.735 177.992 175.900 -1.072 0.000 1.123 310 Y CA 0.391 58.031 58.100 -0.767 0.000 1.142 310 Y CB -1.502 36.211 38.460 -1.245 0.000 1.006 310 Y HN -0.186 nan 8.280 nan 0.000 0.518 311 L N -0.093 120.548 121.223 -0.971 0.000 2.017 311 L HA -0.222 4.118 4.340 0.000 0.000 0.208 311 L C 2.048 178.768 176.870 -0.249 0.000 1.073 311 L CA 1.597 56.044 54.840 -0.655 0.000 0.745 311 L CB -0.401 41.518 42.059 -0.232 0.000 0.894 311 L HN 0.211 nan 8.230 nan 0.000 0.432 312 I N -0.455 119.974 120.570 -0.234 0.000 2.226 312 I HA -0.269 3.902 4.170 0.000 0.000 0.245 312 I C 2.746 178.762 176.117 -0.168 0.000 1.100 312 I CA 1.132 62.322 61.300 -0.183 0.000 1.374 312 I CB -0.717 37.150 38.000 -0.222 0.000 1.057 312 I HN 0.253 nan 8.210 nan 0.000 0.413 313 A N 0.790 123.533 122.820 -0.128 0.000 1.902 313 A HA -0.239 4.081 4.320 0.000 0.000 0.217 313 A C 2.269 179.935 177.584 0.137 0.000 1.181 313 A CA 1.479 53.549 52.037 0.054 0.000 0.623 313 A CB -1.029 18.186 19.000 0.358 0.000 0.818 313 A HN 0.412 nan 8.150 nan 0.000 0.443 314 F N 0.526 120.459 119.950 -0.027 0.000 2.126 314 F HA -0.159 4.368 4.527 0.000 0.000 0.299 314 F C 2.005 177.775 175.800 -0.050 0.000 1.096 314 F CA 1.609 59.631 58.000 0.037 0.000 1.255 314 F CB -0.276 38.809 39.000 0.142 0.000 0.997 314 F HN 0.143 nan 8.300 nan 0.000 0.479 315 L N -0.593 120.701 121.223 0.117 0.000 1.989 315 L HA -0.235 4.106 4.340 0.000 0.000 0.211 315 L C 2.653 179.279 176.870 -0.407 0.000 1.071 315 L CA 1.635 56.358 54.840 -0.196 0.000 0.749 315 L CB -1.151 40.774 42.059 -0.223 0.000 0.890 315 L HN 0.199 nan 8.230 nan 0.000 0.431 316 V N -0.895 118.920 119.914 -0.164 0.000 2.594 316 V HA -0.244 3.877 4.120 0.000 0.000 0.253 316 V C 1.917 178.036 176.094 0.042 0.000 1.069 316 V CA 2.063 64.362 62.300 -0.001 0.000 1.082 316 V CB -0.421 31.414 31.823 0.019 0.000 0.680 316 V HN 0.420 nan 8.190 nan 0.000 0.469 317 D N 0.399 120.799 120.400 0.000 0.000 2.149 317 D HA -0.050 4.590 4.640 0.000 0.000 0.201 317 D C 2.080 178.331 176.300 -0.081 0.000 0.972 317 D CA 1.852 55.830 54.000 -0.036 0.000 0.835 317 D CB -0.099 40.599 40.800 -0.169 0.000 0.966 317 D HN 0.549 nan 8.370 nan 0.000 0.476 318 I N 0.341 120.833 120.570 -0.130 0.000 2.315 318 I HA -0.277 3.893 4.170 0.000 0.000 0.248 318 I C 2.107 178.234 176.117 0.016 0.000 1.117 318 I CA 0.822 62.079 61.300 -0.072 0.000 1.404 318 I CB -0.193 37.766 38.000 -0.067 0.000 1.071 318 I HN -0.021 nan 8.210 nan 0.000 0.419 319 Y N 1.308 121.616 120.300 0.015 0.000 2.200 319 Y HA -0.188 4.362 4.550 0.000 0.000 0.290 319 Y C 2.537 178.414 175.900 -0.038 0.000 1.137 319 Y CA 0.746 58.835 58.100 -0.018 0.000 1.163 319 Y CB -0.941 37.504 38.460 -0.025 0.000 0.988 319 Y HN 0.217 nan 8.280 nan 0.000 0.518 320 E N -0.204 120.088 120.200 0.154 0.000 2.070 320 E HA -0.276 4.074 4.350 0.000 0.000 0.197 320 E C 1.690 178.338 176.600 0.079 0.000 1.004 320 E CA 1.693 58.158 56.400 0.108 0.000 0.805 320 E CB -0.239 29.524 29.700 0.105 0.000 0.744 320 E HN 0.406 nan 8.360 nan 0.000 0.451 321 D N -0.250 120.186 120.400 0.060 0.000 2.183 321 D HA -0.089 4.551 4.640 0.000 0.000 0.203 321 D C 1.916 178.236 176.300 0.033 0.000 0.969 321 D CA 0.822 54.849 54.000 0.044 0.000 0.842 321 D CB 0.147 40.964 40.800 0.027 0.000 0.957 321 D HN 0.069 nan 8.370 nan 0.000 0.484 322 M N -0.499 119.125 119.600 0.039 0.000 2.067 322 M HA -0.123 4.357 4.480 0.000 0.000 0.260 322 M C 2.071 178.346 176.300 -0.043 0.000 1.069 322 M CA 1.227 56.540 55.300 0.021 0.000 1.117 322 M CB -0.256 32.389 32.600 0.075 0.000 1.334 322 M HN 0.114 nan 8.290 nan 0.000 0.407 323 L N -0.783 120.357 121.223 -0.138 0.000 2.201 323 L HA -0.137 4.203 4.340 0.000 0.000 0.212 323 L C 1.964 178.792 176.870 -0.070 0.000 1.105 323 L CA 0.991 55.606 54.840 -0.375 0.000 0.775 323 L CB -0.701 40.700 42.059 -1.097 0.000 0.913 323 L HN 0.312 nan 8.230 nan 0.000 0.440 324 E N 0.175 120.423 120.200 0.079 0.000 2.347 324 E HA -0.062 4.288 4.350 0.000 0.000 0.196 324 E C 0.462 177.112 176.600 0.083 0.000 1.008 324 E CA 0.371 56.869 56.400 0.164 0.000 0.852 324 E CB 0.157 29.927 29.700 0.116 0.000 0.783 324 E HN 0.409 nan 8.360 nan 0.000 0.505 325 N N 1.287 120.011 118.700 0.040 0.000 2.610 325 N HA -0.001 4.739 4.740 0.000 0.000 0.309 325 N C -0.877 174.638 175.510 0.009 0.000 1.536 325 N CA 0.013 53.075 53.050 0.020 0.000 0.954 325 N CB 0.895 39.385 38.487 0.004 0.000 1.310 325 N HN 0.106 nan 8.380 nan 0.000 0.502 326 Q N 0.668 120.479 119.800 0.019 0.000 2.413 326 Q HA -0.248 4.092 4.340 0.000 0.000 0.364 326 Q C 0.345 176.341 176.000 -0.007 0.000 1.359 326 Q CA 0.227 56.036 55.803 0.009 0.000 1.097 326 Q CB -1.182 27.563 28.738 0.011 0.000 1.286 326 Q HN 0.682 nan 8.270 nan 0.000 0.358 327 C N 0.235 119.523 119.300 -0.020 0.000 2.705 327 C HA 0.693 5.153 4.460 0.000 0.000 0.311 327 C C 0.417 175.392 174.990 -0.024 0.000 1.576 327 C CA 0.141 59.147 59.018 -0.021 0.000 2.161 327 C CB 0.654 28.380 27.740 -0.023 0.000 2.032 327 C HN 0.726 nan 8.230 nan 0.000 0.616 328 D N -1.889 118.498 120.400 -0.022 0.000 2.350 328 D HA 0.405 5.045 4.640 0.000 0.000 0.238 328 D C -0.680 175.600 176.300 -0.034 0.000 0.989 328 D CA -0.796 53.190 54.000 -0.024 0.000 0.921 328 D CB 0.126 40.917 40.800 -0.015 0.000 1.297 328 D HN 0.860 nan 8.370 nan 0.000 0.490 329 N N -0.368 118.310 118.700 -0.037 0.000 2.780 329 N HA -0.231 4.509 4.740 0.000 0.000 0.248 329 N C 0.858 176.323 175.510 -0.075 0.000 1.102 329 N CA 0.669 53.690 53.050 -0.049 0.000 0.697 329 N CB -0.532 37.928 38.487 -0.044 0.000 1.028 329 N HN 0.657 nan 8.380 nan 0.000 0.554 330 K N 0.446 120.803 120.400 -0.072 0.000 2.074 330 K HA -0.248 4.073 4.320 0.000 0.000 0.209 330 K C 1.531 178.063 176.600 -0.113 0.000 1.048 330 K CA 1.948 58.174 56.287 -0.102 0.000 0.926 330 K CB -0.110 32.344 32.500 -0.077 0.000 0.713 330 K HN 0.342 nan 8.250 nan 0.000 0.444 331 E N 1.669 121.821 120.200 -0.080 0.000 2.047 331 E HA -0.188 4.162 4.350 0.000 0.000 0.191 331 E C 1.774 178.312 176.600 -0.103 0.000 0.987 331 E CA 1.789 58.143 56.400 -0.076 0.000 0.799 331 E CB -0.407 29.262 29.700 -0.051 0.000 0.752 331 E HN 0.491 nan 8.360 nan 0.000 0.449 332 D N -0.509 119.828 120.400 -0.105 0.000 2.144 332 D HA -0.135 4.505 4.640 0.000 0.000 0.199 332 D C 1.853 178.031 176.300 -0.204 0.000 0.984 332 D CA 1.324 55.251 54.000 -0.122 0.000 0.834 332 D CB -0.139 40.605 40.800 -0.092 0.000 0.955 332 D HN 0.316 nan 8.370 nan 0.000 0.465 333 I N -0.130 120.291 120.570 -0.249 0.000 2.252 333 I HA -0.142 4.028 4.170 0.000 0.000 0.245 333 I C 2.220 178.056 176.117 -0.467 0.000 1.102 333 I CA 0.340 61.371 61.300 -0.448 0.000 1.385 333 I CB -0.250 37.543 38.000 -0.345 0.000 1.064 333 I HN 0.176 nan 8.210 nan 0.000 0.414 334 L N 1.232 122.289 121.223 -0.277 0.000 1.994 334 L HA -0.209 4.131 4.340 0.000 0.000 0.208 334 L C 2.139 178.909 176.870 -0.167 0.000 1.071 334 L CA 1.979 56.702 54.840 -0.194 0.000 0.745 334 L CB -1.181 40.810 42.059 -0.113 0.000 0.892 334 L HN 0.217 nan 8.230 nan 0.000 0.431 335 N N 0.165 118.775 118.700 -0.150 0.000 2.120 335 N HA -0.200 4.540 4.740 0.000 0.000 0.188 335 N C 1.830 177.257 175.510 -0.138 0.000 1.024 335 N CA 1.528 54.509 53.050 -0.115 0.000 0.852 335 N CB -0.229 38.204 38.487 -0.090 0.000 1.003 335 N HN 0.460 nan 8.380 nan 0.000 0.424 336 K N 0.900 121.170 120.400 -0.216 0.000 2.044 336 K HA -0.063 4.258 4.320 0.000 0.000 0.210 336 K C 2.086 178.587 176.600 -0.166 0.000 1.049 336 K CA 1.490 57.640 56.287 -0.228 0.000 0.927 336 K CB -0.131 32.122 32.500 -0.411 0.000 0.713 336 K HN 0.143 nan 8.250 nan 0.000 0.443 337 A N 0.887 123.555 122.820 -0.253 0.000 1.930 337 A HA -0.093 4.227 4.320 0.000 0.000 0.217 337 A C 2.039 179.615 177.584 -0.013 0.000 1.175 337 A CA 1.153 53.197 52.037 0.012 0.000 0.627 337 A CB -0.511 18.520 19.000 0.052 0.000 0.815 337 A HN 0.174 nan 8.150 nan 0.000 0.443 338 L N -0.762 120.430 121.223 -0.052 0.000 2.156 338 L HA -0.133 4.207 4.340 0.000 0.000 0.208 338 L C 2.494 179.332 176.870 -0.054 0.000 1.095 338 L CA 1.536 56.350 54.840 -0.043 0.000 0.770 338 L CB -0.464 41.571 42.059 -0.041 0.000 0.914 338 L HN 0.532 nan 8.230 nan 0.000 0.439 339 E N 1.184 121.349 120.200 -0.058 0.000 2.072 339 E HA -0.182 4.169 4.350 0.000 0.000 0.191 339 E C 2.169 178.721 176.600 -0.081 0.000 0.985 339 E CA 1.233 57.597 56.400 -0.059 0.000 0.801 339 E CB -0.223 29.447 29.700 -0.050 0.000 0.750 339 E HN 0.411 nan 8.360 nan 0.000 0.452 340 L N -0.144 121.028 121.223 -0.085 0.000 2.141 340 L HA -0.170 4.170 4.340 0.000 0.000 0.209 340 L C 2.563 179.263 176.870 -0.283 0.000 1.094 340 L CA 0.815 55.562 54.840 -0.155 0.000 0.763 340 L CB -0.505 41.483 42.059 -0.119 0.000 0.908 340 L HN 0.352 nan 8.230 nan 0.000 0.437 341 C N -0.105 119.062 119.300 -0.222 0.000 2.425 341 C HA -0.121 4.339 4.460 0.000 0.000 0.277 341 C C 2.775 177.667 174.990 -0.164 0.000 1.280 341 C CA 0.684 59.562 59.018 -0.234 0.000 1.744 341 C CB -0.578 27.136 27.740 -0.045 0.000 1.989 341 C HN 0.491 nan 8.230 nan 0.000 0.491 342 E N 0.274 120.410 120.200 -0.106 0.000 2.122 342 E HA 0.028 4.378 4.350 0.000 0.000 0.190 342 E C 2.052 178.597 176.600 -0.093 0.000 0.977 342 E CA 0.683 57.044 56.400 -0.063 0.000 0.820 342 E CB -0.333 29.344 29.700 -0.039 0.000 0.770 342 E HN 0.639 nan 8.360 nan 0.000 0.462 343 I N 1.026 121.520 120.570 -0.127 0.000 2.264 343 I HA -0.292 3.878 4.170 0.000 0.000 0.248 343 I C 2.383 178.402 176.117 -0.164 0.000 1.111 343 I CA 0.951 62.175 61.300 -0.126 0.000 1.382 343 I CB -0.153 37.772 38.000 -0.126 0.000 1.060 343 I HN 0.071 nan 8.210 nan 0.000 0.418 344 L N 0.067 121.118 121.223 -0.287 0.000 2.044 344 L HA -0.149 4.191 4.340 0.000 0.000 0.205 344 L C 2.809 179.617 176.870 -0.104 0.000 1.075 344 L CA 1.321 55.939 54.840 -0.370 0.000 0.747 344 L CB -0.574 40.843 42.059 -1.070 0.000 0.903 344 L HN 0.199 nan 8.230 nan 0.000 0.435 345 A N -0.130 122.681 122.820 -0.015 0.000 1.877 345 A HA -0.242 4.078 4.320 0.000 0.000 0.216 345 A C 2.273 179.898 177.584 0.068 0.000 1.186 345 A CA 1.903 54.021 52.037 0.135 0.000 0.620 345 A CB -0.353 18.729 19.000 0.136 0.000 0.822 345 A HN 0.248 nan 8.150 nan 0.000 0.443 346 K N -1.776 118.634 120.400 0.017 0.000 2.365 346 K HA 0.052 4.372 4.320 0.000 0.000 0.197 346 K C 1.779 178.377 176.600 -0.004 0.000 1.042 346 K CA 1.158 57.450 56.287 0.007 0.000 0.987 346 K CB 0.199 32.695 32.500 -0.006 0.000 0.779 346 K HN 0.641 nan 8.250 nan 0.000 0.484 347 E N -1.200 118.989 120.200 -0.019 0.000 3.952 347 E HA 0.013 4.363 4.350 0.000 0.000 0.223 347 E C 0.937 177.516 176.600 -0.034 0.000 1.295 347 E CA -0.012 56.372 56.400 -0.026 0.000 1.670 347 E CB 0.347 30.025 29.700 -0.037 0.000 1.588 347 E HN -0.138 nan 8.360 nan 0.000 0.664 348 K N 1.055 121.417 120.400 -0.064 0.000 2.148 348 K HA -0.076 4.245 4.320 0.000 0.000 0.204 348 K C 0.279 176.842 176.600 -0.062 0.000 1.050 348 K CA 1.314 57.553 56.287 -0.082 0.000 0.942 348 K CB -0.114 32.308 32.500 -0.130 0.000 0.724 348 K HN 0.109 nan 8.250 nan 0.000 0.446 349 D N -0.359 120.036 120.400 -0.008 0.000 3.118 349 D HA 0.008 4.649 4.640 0.000 0.000 0.286 349 D C 0.632 177.032 176.300 0.167 0.000 1.255 349 D CA 0.055 54.103 54.000 0.080 0.000 0.748 349 D CB 0.290 41.183 40.800 0.155 0.000 1.332 349 D HN 0.020 nan 8.370 nan 0.000 0.575 350 T N -1.267 113.344 114.554 0.095 0.000 2.962 350 T HA -0.145 4.206 4.350 0.000 0.000 0.270 350 T C 1.956 176.712 174.700 0.092 0.000 1.088 350 T CA 0.539 62.698 62.100 0.098 0.000 1.127 350 T CB -0.228 68.671 68.868 0.052 0.000 0.883 350 T HN 0.290 nan 8.240 nan 0.000 0.493 351 I N 1.078 121.690 120.570 0.071 0.000 2.423 351 I HA 0.018 4.188 4.170 0.000 0.000 0.254 351 I C 2.316 178.465 176.117 0.053 0.000 1.151 351 I CA 1.245 62.573 61.300 0.046 0.000 1.421 351 I CB -0.252 37.764 38.000 0.028 0.000 1.079 351 I HN 0.119 nan 8.210 nan 0.000 0.431 352 R N -0.018 120.540 120.500 0.097 0.000 2.427 352 R HA 0.035 4.375 4.340 0.000 0.000 0.262 352 R C 2.004 178.403 176.300 0.165 0.000 0.943 352 R CA 0.029 56.176 56.100 0.079 0.000 1.081 352 R CB -0.069 30.255 30.300 0.041 0.000 1.166 352 R HN 0.321 nan 8.270 nan 0.000 0.534 353 K N 0.886 121.399 120.400 0.188 0.000 2.077 353 K HA -0.297 4.023 4.320 0.000 0.000 0.213 353 K C 1.299 177.999 176.600 0.167 0.000 1.051 353 K CA 2.171 58.578 56.287 0.199 0.000 0.929 353 K CB 0.057 32.629 32.500 0.120 0.000 0.715 353 K HN 0.025 nan 8.250 nan 0.000 0.451 354 E N -0.350 119.915 120.200 0.108 0.000 2.106 354 E HA -0.171 4.180 4.350 0.000 0.000 0.192 354 E C 1.745 178.402 176.600 0.095 0.000 0.984 354 E CA 1.182 57.633 56.400 0.084 0.000 0.806 354 E CB -0.370 29.358 29.700 0.046 0.000 0.750 354 E HN 0.507 nan 8.360 nan 0.000 0.458 355 Y N -0.718 119.533 120.300 -0.082 0.000 2.089 355 Y HA -0.237 4.313 4.550 0.000 0.000 0.282 355 Y C 1.781 177.634 175.900 -0.079 0.000 1.139 355 Y CA 2.061 60.046 58.100 -0.192 0.000 1.123 355 Y CB -0.836 37.336 38.460 -0.481 0.000 0.980 355 Y HN 0.129 nan 8.280 nan 0.000 0.493 356 W N 0.197 121.486 121.300 -0.019 0.000 2.350 356 W HA -0.186 4.474 4.660 0.000 0.000 0.289 356 W C 2.594 179.053 176.519 -0.101 0.000 1.215 356 W CA 0.964 58.236 57.345 -0.122 0.000 1.236 356 W CB -0.239 29.226 29.460 0.008 0.000 1.130 356 W HN -0.044 nan 8.180 nan 0.000 0.541 357 R N -0.513 120.096 120.500 0.181 0.000 2.081 357 R HA -0.209 4.131 4.340 0.000 0.000 0.235 357 R C 2.094 178.434 176.300 0.067 0.000 1.131 357 R CA 1.860 58.026 56.100 0.110 0.000 0.960 357 R CB -1.149 29.208 30.300 0.096 0.000 0.856 357 R HN 0.328 nan 8.270 nan 0.000 0.436 358 Y N 0.509 120.765 120.300 -0.073 0.000 2.145 358 Y HA -0.212 4.338 4.550 0.000 0.000 0.286 358 Y C 1.681 177.504 175.900 -0.127 0.000 1.145 358 Y CA 1.372 59.409 58.100 -0.104 0.000 1.148 358 Y CB -0.169 38.211 38.460 -0.133 0.000 0.981 358 Y HN -0.063 nan 8.280 nan 0.000 0.507 359 I N 0.729 121.107 120.570 -0.321 0.000 2.099 359 I HA -0.278 3.892 4.170 0.000 0.000 0.239 359 I C 2.746 178.750 176.117 -0.188 0.000 1.066 359 I CA 1.850 62.954 61.300 -0.328 0.000 1.324 359 I CB -1.995 35.921 38.000 -0.140 0.000 1.037 359 I HN 0.431 nan 8.210 nan 0.000 0.401 360 G N 0.052 108.819 108.800 -0.056 0.000 2.450 360 G HA2 -0.263 3.697 3.960 0.000 0.000 0.220 360 G HA3 -0.263 3.697 3.960 0.000 0.000 0.220 360 G C 1.974 176.825 174.900 -0.082 0.000 1.130 360 G CA 0.580 45.657 45.100 -0.038 0.000 0.760 360 G HN 0.304 nan 8.290 nan 0.000 0.557 361 R N 0.507 120.932 120.500 -0.125 0.000 2.064 361 R HA -0.089 4.251 4.340 0.000 0.000 0.228 361 R C 3.218 179.411 176.300 -0.179 0.000 1.144 361 R CA 1.812 57.837 56.100 -0.125 0.000 0.932 361 R CB -0.378 29.865 30.300 -0.096 0.000 0.833 361 R HN 0.506 nan 8.270 nan 0.000 0.429 362 S N 0.738 116.233 115.700 -0.341 0.000 2.399 362 S HA -0.138 4.332 4.470 0.000 0.000 0.231 362 S C 2.109 176.594 174.600 -0.192 0.000 1.022 362 S CA 0.943 58.953 58.200 -0.315 0.000 0.983 362 S CB -0.526 62.360 63.200 -0.524 0.000 0.803 362 S HN 0.283 nan 8.310 nan 0.000 0.480 363 L N 0.827 121.965 121.223 -0.141 0.000 2.042 363 L HA -0.198 4.142 4.340 0.000 0.000 0.210 363 L C 3.146 180.035 176.870 0.031 0.000 1.076 363 L CA 1.838 56.681 54.840 0.005 0.000 0.749 363 L CB -0.517 41.559 42.059 0.028 0.000 0.893 363 L HN 0.480 nan 8.230 nan 0.000 0.432 364 Q N -1.323 118.459 119.800 -0.030 0.000 1.990 364 Q HA -0.210 4.131 4.340 0.000 0.000 0.200 364 Q C 2.395 178.361 176.000 -0.057 0.000 0.980 364 Q CA 1.741 57.530 55.803 -0.023 0.000 0.832 364 Q CB -0.212 28.507 28.738 -0.032 0.000 0.897 364 Q HN 0.335 nan 8.270 nan 0.000 0.427 365 S N 0.441 116.089 115.700 -0.086 0.000 2.407 365 S HA -0.196 4.274 4.470 0.000 0.000 0.235 365 S C 1.673 176.185 174.600 -0.147 0.000 1.036 365 S CA 1.450 59.593 58.200 -0.096 0.000 1.013 365 S CB -0.005 63.140 63.200 -0.091 0.000 0.820 365 S HN 0.227 nan 8.310 nan 0.000 0.476 366 K N -1.233 119.027 120.400 -0.234 0.000 2.243 366 K HA 0.036 4.356 4.320 0.000 0.000 0.201 366 K C 1.169 177.360 176.600 -0.681 0.000 1.051 366 K CA 1.172 57.184 56.287 -0.459 0.000 0.970 366 K CB -0.049 32.102 32.500 -0.582 0.000 0.755 366 K HN 0.578 nan 8.250 nan 0.000 0.465 367 H N -0.884 118.163 119.070 -0.038 0.000 3.535 367 H HA 0.112 4.668 4.556 0.000 0.000 0.260 367 H C -0.078 175.229 175.328 -0.035 0.000 1.173 367 H CA -0.376 55.651 56.048 -0.034 0.000 1.168 367 H CB 0.770 30.509 29.762 -0.037 0.000 1.568 367 H HN -0.005 nan 8.280 nan 0.000 0.602 368 S N 1.270 116.993 115.700 0.038 0.000 2.542 368 S HA -0.123 4.348 4.470 0.000 0.000 0.287 368 S C 1.351 175.959 174.600 0.014 0.000 1.315 368 S CA -0.129 58.081 58.200 0.016 0.000 1.037 368 S CB 1.032 64.227 63.200 -0.009 0.000 0.822 368 S HN 0.450 nan 8.310 nan 0.000 0.513 369 R N 1.928 122.433 120.500 0.007 0.000 2.096 369 R HA -0.112 4.229 4.340 0.000 0.000 0.240 369 R C 0.500 176.799 176.300 -0.002 0.000 1.139 369 R CA 1.421 57.523 56.100 0.003 0.000 0.952 369 R CB -0.832 29.466 30.300 -0.003 0.000 0.854 369 R HN 0.852 nan 8.270 nan 0.000 0.436 370 E N 0.000 120.196 120.200 -0.007 0.000 2.725 370 E HA 0.000 4.350 4.350 0.000 0.000 0.291 370 E CA 0.000 56.394 56.400 -0.011 0.000 0.976 370 E CB 0.000 29.691 29.700 -0.015 0.000 0.812 370 E HN 0.000 nan 8.360 nan 0.000 0.440