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 3dpy_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 SKHSRESDIP ASV 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 0.000 175.807 175.800 0.012 0.000 0.967 55 F CA 0.000 58.007 58.000 0.012 0.000 1.383 55 F CB 0.000 39.001 39.000 0.001 0.000 1.145 56 L N 1.813 123.169 121.223 0.222 0.000 2.264 56 L HA 0.531 4.872 4.340 0.001 0.000 0.289 56 L C 0.275 177.242 176.870 0.161 0.000 1.044 56 L CA -0.145 54.779 54.840 0.140 0.000 0.807 56 L CB 1.288 43.379 42.059 0.054 0.000 1.192 56 L HN 0.120 nan 8.230 nan 0.000 0.425 57 S N 4.030 119.816 115.700 0.143 0.000 2.593 57 S HA 0.185 4.656 4.470 0.001 0.000 0.269 57 S C 1.187 175.854 174.600 0.111 0.000 1.334 57 S CA -0.412 57.851 58.200 0.106 0.000 1.015 57 S CB 0.498 63.735 63.200 0.062 0.000 0.912 57 S HN 0.811 nan 8.310 nan 0.000 0.541 58 L N 1.547 122.743 121.223 -0.045 0.000 2.156 58 L HA 0.024 4.365 4.340 0.001 0.000 0.208 58 L C 0.766 177.422 176.870 -0.356 0.000 1.095 58 L CA 1.354 55.984 54.840 -0.349 0.000 0.770 58 L CB -0.284 41.620 42.059 -0.258 0.000 0.914 58 L HN 0.704 nan 8.230 nan 0.000 0.439 59 D N -0.638 119.678 120.400 -0.140 0.000 2.340 59 D HA 0.016 4.657 4.640 0.001 0.000 0.217 59 D C 0.715 176.998 176.300 -0.028 0.000 1.081 59 D CA 0.134 54.081 54.000 -0.089 0.000 0.842 59 D CB 0.480 41.251 40.800 -0.049 0.000 0.934 59 D HN 0.032 nan 8.370 nan 0.000 0.511 60 S N 1.955 117.662 115.700 0.012 0.000 2.549 60 S HA 0.115 4.586 4.470 0.001 0.000 0.279 60 S C -1.161 173.485 174.600 0.076 0.000 1.321 60 S CA -1.181 57.056 58.200 0.060 0.000 1.054 60 S CB 1.370 64.632 63.200 0.102 0.000 0.899 60 S HN -0.067 nan 8.310 nan 0.000 0.497 61 P HA -0.038 nan 4.420 nan 0.000 0.220 61 P C 0.854 178.189 177.300 0.058 0.000 1.148 61 P CA 1.083 64.211 63.100 0.047 0.000 0.803 61 P CB -0.405 31.311 31.700 0.028 0.000 0.782 62 T N -5.248 109.340 114.554 0.057 0.000 3.223 62 T HA 0.084 4.435 4.350 0.001 0.000 0.259 62 T C 0.279 175.002 174.700 0.038 0.000 1.015 62 T CA -0.753 61.366 62.100 0.032 0.000 0.908 62 T CB -1.250 67.619 68.868 0.001 0.000 1.054 62 T HN -0.056 nan 8.240 nan 0.000 0.567 63 Y N 2.165 122.444 120.300 -0.035 0.000 2.620 63 Y HA 0.413 4.964 4.550 0.001 0.000 0.330 63 Y C -0.413 175.448 175.900 -0.064 0.000 1.186 63 Y CA -0.424 57.644 58.100 -0.052 0.000 1.467 63 Y CB 0.447 38.885 38.460 -0.038 0.000 1.262 63 Y HN 0.070 nan 8.280 nan 0.000 0.550 64 V N 7.379 126.869 119.914 -0.706 0.000 2.715 64 V HA 0.296 4.417 4.120 0.001 0.000 0.310 64 V C -0.017 175.607 176.094 -0.783 0.000 1.054 64 V CA -1.343 60.644 62.300 -0.522 0.000 0.928 64 V CB 1.707 33.314 31.823 -0.360 0.000 1.007 64 V HN 0.702 nan 8.190 nan 0.000 0.437 65 L N 2.191 123.199 121.223 -0.358 0.000 2.467 65 L HA 0.138 4.479 4.340 0.001 0.000 0.270 65 L C 1.001 177.656 176.870 -0.359 0.000 1.205 65 L CA 0.039 54.744 54.840 -0.225 0.000 0.828 65 L CB 0.115 42.158 42.059 -0.026 0.000 1.101 65 L HN 0.673 nan 8.230 nan 0.000 0.479 66 Y N 0.865 120.882 120.300 -0.472 0.000 2.352 66 Y HA -0.167 4.384 4.550 0.001 0.000 0.292 66 Y C 2.415 177.909 175.900 -0.675 0.000 1.136 66 Y CA 1.203 58.813 58.100 -0.817 0.000 1.227 66 Y CB -0.252 37.327 38.460 -1.469 0.000 0.991 66 Y HN 0.534 nan 8.280 nan 0.000 0.545 67 R N -0.600 119.798 120.500 -0.170 0.000 2.276 67 R HA -0.020 4.321 4.340 0.001 0.000 0.203 67 R C 0.063 176.388 176.300 0.041 0.000 1.017 67 R CA 1.439 57.597 56.100 0.097 0.000 1.010 67 R CB -0.150 30.284 30.300 0.223 0.000 0.900 67 R HN 0.101 nan 8.270 nan 0.000 0.469 68 D N 0.770 121.141 120.400 -0.049 0.000 2.424 68 D HA 0.123 4.764 4.640 0.001 0.000 0.220 68 D C -0.312 175.944 176.300 -0.074 0.000 1.150 68 D CA 0.045 54.018 54.000 -0.046 0.000 0.831 68 D CB 0.398 41.162 40.800 -0.061 0.000 0.981 68 D HN 0.185 nan 8.370 nan 0.000 0.500 69 R N 0.123 120.578 120.500 -0.075 0.000 2.532 69 R HA 0.619 4.960 4.340 0.001 0.000 0.295 69 R C 0.824 177.168 176.300 0.073 0.000 0.968 69 R CA -0.448 55.631 56.100 -0.035 0.000 0.916 69 R CB 1.867 32.132 30.300 -0.060 0.000 1.124 69 R HN -0.105 nan 8.270 nan 0.000 0.463 70 A N 2.775 125.620 122.820 0.041 0.000 1.840 70 A HA -0.153 4.168 4.320 0.001 0.000 0.214 70 A C 1.357 178.967 177.584 0.043 0.000 1.198 70 A CA 1.143 53.204 52.037 0.040 0.000 0.608 70 A CB -0.336 18.666 19.000 0.004 0.000 0.839 70 A HN 0.821 nan 8.150 nan 0.000 0.443 71 E N -1.373 118.825 120.200 -0.003 0.000 2.492 71 E HA -0.211 4.140 4.350 0.001 0.000 0.204 71 E C 0.512 176.967 176.600 -0.240 0.000 1.073 71 E CA 1.034 57.351 56.400 -0.138 0.000 0.887 71 E CB -0.419 29.157 29.700 -0.206 0.000 0.813 71 E HN 0.869 nan 8.360 nan 0.000 0.562 72 W N -0.926 120.386 121.300 0.021 0.000 2.684 72 W HA 0.532 5.193 4.660 0.001 0.000 0.381 72 W C 1.565 178.169 176.519 0.141 0.000 0.975 72 W CA -0.099 57.297 57.345 0.085 0.000 1.789 72 W CB 0.512 29.980 29.460 0.014 0.000 1.161 72 W HN 0.081 nan 8.180 nan 0.000 0.564 73 A N 0.522 123.484 122.820 0.238 0.000 2.067 73 A HA -0.163 4.157 4.320 0.001 0.000 0.217 73 A C 1.911 179.588 177.584 0.155 0.000 1.156 73 A CA 1.840 53.989 52.037 0.187 0.000 0.683 73 A CB -0.442 18.622 19.000 0.107 0.000 0.808 73 A HN 0.366 nan 8.150 nan 0.000 0.455 74 D N -0.068 120.405 120.400 0.121 0.000 2.183 74 D HA -0.071 4.570 4.640 0.001 0.000 0.203 74 D C 0.610 176.975 176.300 0.108 0.000 0.969 74 D CA 0.481 54.529 54.000 0.081 0.000 0.842 74 D CB -0.291 40.528 40.800 0.031 0.000 0.957 74 D HN 0.287 nan 8.370 nan 0.000 0.484 75 I N 2.121 122.808 120.570 0.195 0.000 2.395 75 I HA 0.145 4.316 4.170 0.001 0.000 0.289 75 I C 0.101 176.290 176.117 0.120 0.000 1.023 75 I CA -0.509 60.905 61.300 0.189 0.000 1.350 75 I CB 1.046 39.262 38.000 0.360 0.000 1.409 75 I HN -0.197 nan 8.210 nan 0.000 0.507 76 D N 7.934 128.338 120.400 0.007 0.000 2.264 76 D HA 0.312 4.953 4.640 0.001 0.000 0.250 76 D C -2.051 174.106 176.300 -0.238 0.000 1.113 76 D CA -1.062 52.890 54.000 -0.080 0.000 0.871 76 D CB 1.196 41.966 40.800 -0.051 0.000 1.167 76 D HN 0.278 nan 8.370 nan 0.000 0.447 77 P HA 0.084 nan 4.420 nan 0.000 0.272 77 P C -0.557 176.570 177.300 -0.288 0.000 1.223 77 P CA -0.417 62.324 63.100 -0.600 0.000 0.784 77 P CB 0.914 32.199 31.700 -0.691 0.000 0.923 78 V N 4.619 124.387 119.914 -0.243 0.000 2.311 78 V HA 0.243 4.363 4.120 0.001 0.000 0.275 78 V C -2.077 173.960 176.094 -0.094 0.000 1.022 78 V CA -1.936 60.280 62.300 -0.140 0.000 0.830 78 V CB 0.929 32.675 31.823 -0.130 0.000 1.012 78 V HN 0.525 nan 8.190 nan 0.000 0.452 79 P HA 0.093 nan 4.420 nan 0.000 0.269 79 P C -0.359 176.940 177.300 -0.001 0.000 1.215 79 P CA -0.211 62.879 63.100 -0.017 0.000 0.780 79 P CB 0.509 32.206 31.700 -0.005 0.000 0.898 80 Q N 1.964 121.781 119.800 0.028 0.000 2.311 80 Q HA 0.015 4.355 4.340 0.001 0.000 0.272 80 Q C 0.118 176.140 176.000 0.037 0.000 1.012 80 Q CA -0.088 55.739 55.803 0.040 0.000 0.891 80 Q CB -0.016 28.769 28.738 0.079 0.000 1.201 80 Q HN 0.199 nan 8.270 nan 0.000 0.391 81 N N 3.518 122.232 118.700 0.024 0.000 2.971 81 N HA -0.001 4.740 4.740 0.001 0.000 0.294 81 N C -0.797 174.729 175.510 0.027 0.000 1.210 81 N CA 0.114 53.176 53.050 0.019 0.000 1.157 81 N CB 0.269 38.762 38.487 0.009 0.000 1.450 81 N HN 0.538 nan 8.380 nan 0.000 0.527 82 D N 0.905 121.325 120.400 0.033 0.000 2.348 82 D HA 0.192 4.833 4.640 0.001 0.000 0.211 82 D C 0.864 177.175 176.300 0.018 0.000 0.998 82 D CA 0.905 54.924 54.000 0.032 0.000 0.873 82 D CB -0.011 40.813 40.800 0.040 0.000 0.925 82 D HN 0.626 nan 8.370 nan 0.000 0.524 83 G N 0.577 109.386 108.800 0.015 0.000 2.661 83 G HA2 -0.180 3.781 3.960 0.001 0.000 0.685 83 G HA3 -0.180 3.781 3.960 0.001 0.000 0.685 83 G C -1.498 173.406 174.900 0.007 0.000 1.298 83 G CA -0.377 44.729 45.100 0.009 0.000 0.855 83 G HN -0.027 nan 8.290 nan 0.000 0.560 84 P HA 0.022 nan 4.420 nan 0.000 0.213 84 P C 0.981 178.281 177.300 0.001 0.000 1.170 84 P CA 2.056 65.157 63.100 0.003 0.000 0.902 84 P CB -0.189 31.512 31.700 0.002 0.000 0.789 85 S N -0.013 115.687 115.700 -0.001 0.000 2.756 85 S HA 0.614 5.085 4.470 0.001 0.000 0.303 85 S C -2.698 171.899 174.600 -0.005 0.000 1.135 85 S CA -1.183 57.015 58.200 -0.004 0.000 1.066 85 S CB 1.563 64.760 63.200 -0.005 0.000 1.008 85 S HN -0.028 nan 8.310 nan 0.000 0.482 86 P HA 0.697 nan 4.420 nan 0.000 0.283 86 P C -0.349 176.940 177.300 -0.018 0.000 1.271 86 P CA -0.764 62.330 63.100 -0.010 0.000 0.841 86 P CB 1.183 32.876 31.700 -0.010 0.000 1.122 87 V N -2.528 117.376 119.914 -0.017 0.000 3.177 87 V HA 0.475 4.596 4.120 0.001 0.000 0.319 87 V C 0.849 176.923 176.094 -0.033 0.000 1.125 87 V CA -0.766 61.520 62.300 -0.023 0.000 1.029 87 V CB 0.804 32.617 31.823 -0.016 0.000 1.119 87 V HN 0.607 nan 8.190 nan 0.000 0.452 88 V N -2.203 117.688 119.914 -0.038 0.000 5.114 88 V HA -0.256 3.865 4.120 0.001 0.000 0.239 88 V C 0.344 176.392 176.094 -0.078 0.000 0.680 88 V CA 1.698 63.967 62.300 -0.052 0.000 0.660 88 V CB -2.393 29.409 31.823 -0.036 0.000 0.454 88 V HN 1.295 nan 8.190 nan 0.000 0.752 89 Q N 0.668 120.412 119.800 -0.093 0.000 2.296 89 Q HA 0.612 4.953 4.340 0.001 0.000 0.262 89 Q C -0.083 175.772 176.000 -0.241 0.000 0.981 89 Q CA -0.615 55.105 55.803 -0.140 0.000 0.905 89 Q CB 0.992 29.666 28.738 -0.107 0.000 1.186 89 Q HN 0.859 nan 8.270 nan 0.000 0.399 90 I N 4.824 125.137 120.570 -0.429 0.000 2.315 90 I HA 0.154 4.325 4.170 0.001 0.000 0.291 90 I C -0.042 175.575 176.117 -0.834 0.000 1.006 90 I CA -0.747 60.176 61.300 -0.628 0.000 1.265 90 I CB 1.191 38.732 38.000 -0.765 0.000 1.387 90 I HN 0.551 nan 8.210 nan 0.000 0.475 91 I N 7.725 128.008 120.570 -0.479 0.000 2.352 91 I HA 0.050 4.221 4.170 0.001 0.000 0.303 91 I C 0.176 176.108 176.117 -0.309 0.000 1.194 91 I CA -0.043 61.058 61.300 -0.332 0.000 1.518 91 I CB -1.679 36.220 38.000 -0.169 0.000 1.489 91 I HN 0.413 nan 8.210 nan 0.000 0.702 92 Y N 2.981 123.201 120.300 -0.132 0.000 2.511 92 Y HA 0.066 4.617 4.550 0.001 0.000 0.347 92 Y C 1.693 177.568 175.900 -0.042 0.000 1.257 92 Y CA -0.154 57.841 58.100 -0.174 0.000 1.469 92 Y CB 0.406 38.800 38.460 -0.111 0.000 1.353 92 Y HN 0.591 nan 8.280 nan 0.000 0.617 93 S N 0.423 116.227 115.700 0.173 0.000 2.626 93 S HA 0.057 4.528 4.470 0.001 0.000 0.257 93 S C 0.950 175.673 174.600 0.205 0.000 1.288 93 S CA -0.624 57.670 58.200 0.157 0.000 0.980 93 S CB 0.937 64.223 63.200 0.144 0.000 0.975 93 S HN 0.753 nan 8.310 nan 0.000 0.577 94 E N 0.938 121.232 120.200 0.157 0.000 2.047 94 E HA -0.109 4.242 4.350 0.001 0.000 0.191 94 E C 2.029 178.739 176.600 0.183 0.000 0.987 94 E CA 1.240 57.733 56.400 0.154 0.000 0.799 94 E CB -0.320 29.451 29.700 0.119 0.000 0.752 94 E HN 0.655 nan 8.360 nan 0.000 0.449 95 K N -0.109 120.402 120.400 0.185 0.000 2.057 95 K HA -0.145 4.175 4.320 0.001 0.000 0.207 95 K C 2.099 178.812 176.600 0.188 0.000 1.049 95 K CA 1.141 57.541 56.287 0.188 0.000 0.931 95 K CB -0.292 32.276 32.500 0.113 0.000 0.714 95 K HN 0.045 nan 8.250 nan 0.000 0.440 96 F N 1.731 121.732 119.950 0.086 0.000 2.051 96 F HA -0.190 4.338 4.527 0.001 0.000 0.296 96 F C 2.668 178.509 175.800 0.068 0.000 1.122 96 F CA 1.398 59.452 58.000 0.089 0.000 1.201 96 F CB -0.012 39.040 39.000 0.087 0.000 0.978 96 F HN -0.138 nan 8.300 nan 0.000 0.472 97 R N 0.253 120.966 120.500 0.354 0.000 2.096 97 R HA -0.217 4.124 4.340 0.001 0.000 0.235 97 R C 1.958 178.334 176.300 0.126 0.000 1.127 97 R CA 2.081 58.297 56.100 0.193 0.000 0.968 97 R CB -0.714 29.713 30.300 0.212 0.000 0.861 97 R HN 0.433 nan 8.270 nan 0.000 0.440 98 D N -0.552 119.930 120.400 0.137 0.000 2.097 98 D HA -0.141 4.500 4.640 0.001 0.000 0.195 98 D C 1.822 178.148 176.300 0.042 0.000 0.989 98 D CA 1.470 55.553 54.000 0.138 0.000 0.827 98 D CB 0.105 40.998 40.800 0.155 0.000 0.966 98 D HN 0.065 nan 8.370 nan 0.000 0.456 99 V N -0.394 119.456 119.914 -0.108 0.000 2.358 99 V HA -0.221 3.900 4.120 0.001 0.000 0.246 99 V C 1.910 177.728 176.094 -0.461 0.000 1.047 99 V CA 1.568 63.605 62.300 -0.439 0.000 1.035 99 V CB -0.701 30.829 31.823 -0.488 0.000 0.658 99 V HN 0.330 nan 8.190 nan 0.000 0.452 100 Y N -0.013 120.113 120.300 -0.289 0.000 2.395 100 Y HA -0.100 4.450 4.550 0.001 0.000 0.293 100 Y C 2.380 178.221 175.900 -0.099 0.000 1.123 100 Y CA 1.140 59.110 58.100 -0.216 0.000 1.227 100 Y CB -0.101 38.163 38.460 -0.327 0.000 1.012 100 Y HN 0.294 nan 8.280 nan 0.000 0.552 101 D N -1.005 119.406 120.400 0.018 0.000 2.144 101 D HA -0.188 4.452 4.640 0.001 0.000 0.199 101 D C 1.572 177.753 176.300 -0.198 0.000 0.984 101 D CA 1.510 55.471 54.000 -0.065 0.000 0.834 101 D CB -0.342 40.424 40.800 -0.058 0.000 0.955 101 D HN 0.351 nan 8.370 nan 0.000 0.465 102 Y N -0.763 119.384 120.300 -0.255 0.000 2.395 102 Y HA -0.021 4.530 4.550 0.002 0.000 0.293 102 Y C 1.992 177.699 175.900 -0.322 0.000 1.123 102 Y CA 0.290 58.174 58.100 -0.360 0.000 1.227 102 Y CB -0.248 37.784 38.460 -0.713 0.000 1.012 102 Y HN -0.064 nan 8.280 nan 0.000 0.552 103 F N 0.770 120.521 119.950 -0.332 0.000 2.206 103 F HA -0.093 4.435 4.527 0.002 0.000 0.298 103 F C 2.162 177.807 175.800 -0.257 0.000 1.090 103 F CA 1.337 59.133 58.000 -0.340 0.000 1.323 103 F CB -0.263 38.445 39.000 -0.487 0.000 1.028 103 F HN -0.227 nan 8.300 nan 0.000 0.492 104 R N 0.145 120.492 120.500 -0.254 0.000 2.159 104 R HA -0.121 4.220 4.340 0.001 0.000 0.237 104 R C 2.330 178.424 176.300 -0.343 0.000 1.131 104 R CA 0.989 56.903 56.100 -0.310 0.000 0.982 104 R CB -0.577 29.660 30.300 -0.105 0.000 0.868 104 R HN 0.442 nan 8.270 nan 0.000 0.453 105 A N 0.612 123.259 122.820 -0.289 0.000 1.855 105 A HA -0.087 4.234 4.320 0.001 0.000 0.213 105 A C 2.296 179.760 177.584 -0.200 0.000 1.195 105 A CA 1.274 53.186 52.037 -0.208 0.000 0.610 105 A CB -0.589 18.308 19.000 -0.171 0.000 0.837 105 A HN 0.193 nan 8.150 nan 0.000 0.444 106 V N -1.652 118.143 119.914 -0.199 0.000 2.490 106 V HA -0.191 3.930 4.120 0.001 0.000 0.250 106 V C 2.322 178.171 176.094 -0.407 0.000 1.061 106 V CA 1.941 64.153 62.300 -0.146 0.000 1.064 106 V CB -1.123 30.727 31.823 0.045 0.000 0.670 106 V HN 0.352 nan 8.190 nan 0.000 0.461 107 L N 0.624 121.355 121.223 -0.820 0.000 2.027 107 L HA -0.117 4.224 4.340 0.001 0.000 0.206 107 L C 2.724 179.334 176.870 -0.433 0.000 1.074 107 L CA 2.562 56.823 54.840 -0.966 0.000 0.745 107 L CB -0.848 40.482 42.059 -1.215 0.000 0.898 107 L HN 0.530 nan 8.230 nan 0.000 0.433 108 Q N -0.378 119.225 119.800 -0.329 0.000 2.061 108 Q HA -0.235 4.106 4.340 0.001 0.000 0.204 108 Q C 2.053 177.991 176.000 -0.103 0.000 0.984 108 Q CA 2.028 57.726 55.803 -0.175 0.000 0.846 108 Q CB -0.100 28.549 28.738 -0.149 0.000 0.902 108 Q HN 0.501 nan 8.270 nan 0.000 0.421 109 R N 0.495 120.940 120.500 -0.092 0.000 2.313 109 R HA -0.006 4.335 4.340 0.001 0.000 0.199 109 R C 0.047 176.354 176.300 0.012 0.000 0.958 109 R CA 0.553 56.635 56.100 -0.029 0.000 1.047 109 R CB 0.011 30.305 30.300 -0.011 0.000 0.955 109 R HN 0.253 nan 8.270 nan 0.000 0.481 110 D N 2.511 122.918 120.400 0.011 0.000 2.704 110 D HA -0.207 4.434 4.640 0.001 0.000 0.232 110 D C -0.676 175.737 176.300 0.189 0.000 1.183 110 D CA 0.786 54.876 54.000 0.149 0.000 0.647 110 D CB -0.799 40.083 40.800 0.137 0.000 1.013 110 D HN 0.453 nan 8.370 nan 0.000 0.415 111 E N 0.860 121.175 120.200 0.191 0.000 2.104 111 E HA 0.084 4.435 4.350 0.001 0.000 0.278 111 E C 0.075 176.821 176.600 0.244 0.000 1.127 111 E CA -0.351 56.152 56.400 0.171 0.000 0.897 111 E CB 0.393 30.170 29.700 0.128 0.000 1.043 111 E HN 0.215 nan 8.360 nan 0.000 0.410 112 R N 3.396 123.970 120.500 0.125 0.000 3.570 112 R HA 0.141 4.482 4.340 0.001 0.000 0.233 112 R C -0.385 175.923 176.300 0.013 0.000 1.492 112 R CA -0.250 55.873 56.100 0.037 0.000 1.504 112 R CB 0.307 30.592 30.300 -0.026 0.000 1.314 112 R HN 0.398 nan 8.270 nan 0.000 0.687 113 S N -1.120 114.614 115.700 0.056 0.000 2.648 113 S HA 0.198 4.669 4.470 0.001 0.000 0.305 113 S C 0.891 175.521 174.600 0.051 0.000 1.094 113 S CA -0.956 57.257 58.200 0.022 0.000 0.983 113 S CB 2.271 65.472 63.200 0.002 0.000 1.101 113 S HN 0.320 nan 8.310 nan 0.000 0.514 114 E N 1.466 121.672 120.200 0.010 0.000 2.110 114 E HA -0.194 4.157 4.350 0.001 0.000 0.193 114 E C 2.106 178.781 176.600 0.125 0.000 0.988 114 E CA 1.952 58.378 56.400 0.042 0.000 0.804 114 E CB -0.262 29.423 29.700 -0.024 0.000 0.745 114 E HN 0.766 nan 8.360 nan 0.000 0.458 115 R N -0.032 120.504 120.500 0.060 0.000 2.115 115 R HA 0.054 4.395 4.340 0.001 0.000 0.230 115 R C 2.242 178.749 176.300 0.345 0.000 1.111 115 R CA 1.310 57.480 56.100 0.117 0.000 0.976 115 R CB -0.540 29.643 30.300 -0.195 0.000 0.870 115 R HN 0.143 nan 8.270 nan 0.000 0.445 116 A N 1.033 124.039 122.820 0.310 0.000 1.968 116 A HA -0.084 4.237 4.320 0.001 0.000 0.217 116 A C 1.947 179.734 177.584 0.339 0.000 1.169 116 A CA 0.805 53.094 52.037 0.420 0.000 0.638 116 A CB -0.622 18.633 19.000 0.424 0.000 0.812 116 A HN 0.465 nan 8.150 nan 0.000 0.446 117 F N 0.983 120.997 119.950 0.107 0.000 2.134 117 F HA -0.139 4.389 4.527 0.001 0.000 0.299 117 F C 2.026 177.820 175.800 -0.010 0.000 1.097 117 F CA 2.088 60.097 58.000 0.016 0.000 1.264 117 F CB -0.152 38.822 39.000 -0.044 0.000 1.001 117 F HN 0.111 nan 8.300 nan 0.000 0.479 118 K N -0.229 120.169 120.400 -0.002 0.000 2.211 118 K HA -0.130 4.191 4.320 0.001 0.000 0.203 118 K C 1.909 178.475 176.600 -0.057 0.000 1.050 118 K CA 1.169 57.390 56.287 -0.110 0.000 0.945 118 K CB -0.403 32.134 32.500 0.062 0.000 0.732 118 K HN 0.289 nan 8.250 nan 0.000 0.451 119 L N 1.374 122.639 121.223 0.069 0.000 2.109 119 L HA -0.127 4.214 4.340 0.001 0.000 0.207 119 L C 2.241 178.987 176.870 -0.208 0.000 1.086 119 L CA 1.955 56.782 54.840 -0.023 0.000 0.760 119 L CB -0.877 41.188 42.059 0.010 0.000 0.910 119 L HN 0.230 nan 8.230 nan 0.000 0.437 120 T N -2.921 111.518 114.554 -0.192 0.000 2.867 120 T HA -0.242 4.109 4.350 0.001 0.000 0.268 120 T C 2.082 176.497 174.700 -0.474 0.000 1.057 120 T CA 1.259 63.162 62.100 -0.328 0.000 1.136 120 T CB -0.574 68.164 68.868 -0.217 0.000 0.874 120 T HN 0.426 nan 8.240 nan 0.000 0.466 121 R N 1.283 121.500 120.500 -0.471 0.000 2.091 121 R HA -0.156 4.185 4.340 0.001 0.000 0.238 121 R C 1.790 177.923 176.300 -0.278 0.000 1.136 121 R CA 2.104 57.954 56.100 -0.416 0.000 0.959 121 R CB -0.429 29.601 30.300 -0.449 0.000 0.856 121 R HN 0.363 nan 8.270 nan 0.000 0.437 122 D N 0.045 120.297 120.400 -0.247 0.000 2.123 122 D HA -0.070 4.571 4.640 0.001 0.000 0.200 122 D C 1.733 177.818 176.300 -0.358 0.000 0.976 122 D CA 1.384 55.258 54.000 -0.211 0.000 0.831 122 D CB -0.246 40.504 40.800 -0.083 0.000 0.974 122 D HN 0.379 nan 8.370 nan 0.000 0.469 123 A N 0.639 123.129 122.820 -0.550 0.000 1.933 123 A HA -0.131 4.190 4.320 0.001 0.000 0.218 123 A C 2.336 179.610 177.584 -0.517 0.000 1.175 123 A CA 0.869 52.407 52.037 -0.832 0.000 0.628 123 A CB -0.678 17.599 19.000 -1.204 0.000 0.814 123 A HN 0.181 nan 8.150 nan 0.000 0.444 124 I N -0.905 119.367 120.570 -0.496 0.000 2.252 124 I HA -0.224 3.947 4.170 0.001 0.000 0.245 124 I C 2.508 178.517 176.117 -0.179 0.000 1.102 124 I CA 1.660 62.706 61.300 -0.423 0.000 1.385 124 I CB -0.179 37.416 38.000 -0.674 0.000 1.064 124 I HN 0.469 nan 8.210 nan 0.000 0.414 125 E N 0.833 120.937 120.200 -0.161 0.000 2.153 125 E HA -0.193 4.158 4.350 0.001 0.000 0.194 125 E C 2.271 178.845 176.600 -0.043 0.000 0.988 125 E CA 0.908 57.263 56.400 -0.075 0.000 0.811 125 E CB 0.068 29.722 29.700 -0.077 0.000 0.746 125 E HN 0.448 nan 8.360 nan 0.000 0.466 126 L N -0.010 121.166 121.223 -0.079 0.000 2.156 126 L HA -0.030 4.311 4.340 0.001 0.000 0.208 126 L C 0.739 177.700 176.870 0.151 0.000 1.095 126 L CA 0.454 55.301 54.840 0.013 0.000 0.770 126 L CB 0.161 42.122 42.059 -0.163 0.000 0.914 126 L HN 0.069 nan 8.230 nan 0.000 0.439 127 N N -0.977 117.777 118.700 0.089 0.000 2.793 127 N HA 0.222 4.963 4.740 0.001 0.000 0.251 127 N C 0.178 175.756 175.510 0.114 0.000 1.308 127 N CA 0.175 53.313 53.050 0.147 0.000 0.781 127 N CB 1.215 39.818 38.487 0.194 0.000 1.439 127 N HN 0.004 nan 8.380 nan 0.000 0.562 128 A N 1.820 124.732 122.820 0.154 0.000 2.172 128 A HA 0.142 4.463 4.320 0.001 0.000 0.216 128 A C 1.666 179.504 177.584 0.424 0.000 1.154 128 A CA 1.481 53.696 52.037 0.296 0.000 0.701 128 A CB -0.192 18.955 19.000 0.245 0.000 0.789 128 A HN 0.624 nan 8.150 nan 0.000 0.465 129 A N -0.372 122.614 122.820 0.277 0.000 2.278 129 A HA 0.106 4.427 4.320 0.001 0.000 0.212 129 A C 0.897 178.664 177.584 0.306 0.000 1.213 129 A CA -0.155 52.053 52.037 0.285 0.000 0.840 129 A CB -0.370 18.759 19.000 0.215 0.000 0.866 129 A HN 0.407 nan 8.150 nan 0.000 0.489 130 N N 0.902 119.747 118.700 0.242 0.000 2.482 130 N HA 0.103 4.844 4.740 0.001 0.000 0.242 130 N C 0.660 176.273 175.510 0.172 0.000 1.100 130 N CA -0.277 52.816 53.050 0.073 0.000 0.946 130 N CB 0.234 38.687 38.487 -0.056 0.000 1.227 130 N HN 0.519 nan 8.380 nan 0.000 0.508 131 Y N 1.897 122.378 120.300 0.301 0.000 2.352 131 Y HA -0.018 4.533 4.550 0.001 0.000 0.292 131 Y C 1.887 178.005 175.900 0.363 0.000 1.136 131 Y CA 0.647 58.968 58.100 0.369 0.000 1.227 131 Y CB -0.767 37.827 38.460 0.224 0.000 0.991 131 Y HN 0.194 nan 8.280 nan 0.000 0.545 132 T N 0.689 115.086 114.554 -0.262 0.000 2.746 132 T HA -0.166 4.185 4.350 0.001 0.000 0.267 132 T C 2.036 176.900 174.700 0.274 0.000 1.039 132 T CA 1.899 64.030 62.100 0.051 0.000 1.142 132 T CB -0.674 68.158 68.868 -0.060 0.000 0.866 132 T HN 0.291 nan 8.240 nan 0.000 0.444 133 V N -0.298 119.633 119.914 0.028 0.000 2.343 133 V HA -0.160 3.961 4.120 0.001 0.000 0.247 133 V C 2.063 178.182 176.094 0.041 0.000 1.051 133 V CA 1.363 63.573 62.300 -0.150 0.000 1.036 133 V CB -0.747 30.661 31.823 -0.693 0.000 0.654 133 V HN 0.605 nan 8.190 nan 0.000 0.451 134 W N -0.752 120.632 121.300 0.139 0.000 2.363 134 W HA -0.139 4.522 4.660 0.001 0.000 0.296 134 W C 2.597 179.297 176.519 0.302 0.000 1.212 134 W CA 1.533 58.986 57.345 0.180 0.000 1.260 134 W CB -0.421 29.148 29.460 0.183 0.000 1.131 134 W HN 0.316 nan 8.180 nan 0.000 0.530 135 H N -0.943 118.428 119.070 0.501 0.000 2.326 135 H HA -0.213 4.344 4.556 0.001 0.000 0.301 135 H C 2.030 177.609 175.328 0.418 0.000 1.081 135 H CA 1.932 58.241 56.048 0.436 0.000 1.334 135 H CB -0.661 29.338 29.762 0.395 0.000 1.385 135 H HN 0.155 nan 8.280 nan 0.000 0.504 136 F N 1.962 122.126 119.950 0.356 0.000 2.171 136 F HA -0.111 4.417 4.527 0.001 0.000 0.300 136 F C 2.985 178.911 175.800 0.211 0.000 1.090 136 F CA 1.518 59.681 58.000 0.272 0.000 1.293 136 F CB -0.376 38.835 39.000 0.351 0.000 1.013 136 F HN 0.043 nan 8.300 nan 0.000 0.486 137 R N 0.146 120.798 120.500 0.253 0.000 2.096 137 R HA -0.130 4.211 4.340 0.001 0.000 0.235 137 R C 2.395 178.842 176.300 0.246 0.000 1.127 137 R CA 1.362 57.572 56.100 0.183 0.000 0.968 137 R CB -0.169 30.204 30.300 0.122 0.000 0.861 137 R HN 0.240 nan 8.270 nan 0.000 0.440 138 R N -0.310 120.361 120.500 0.285 0.000 2.090 138 R HA -0.048 4.293 4.340 0.001 0.000 0.228 138 R C 2.254 178.650 176.300 0.160 0.000 1.110 138 R CA 1.243 57.537 56.100 0.324 0.000 0.973 138 R CB -0.160 30.325 30.300 0.309 0.000 0.869 138 R HN 0.097 nan 8.270 nan 0.000 0.440 139 V N 1.721 121.610 119.914 -0.041 0.000 2.287 139 V HA -0.259 3.861 4.120 0.001 0.000 0.248 139 V C 2.332 178.326 176.094 -0.165 0.000 1.053 139 V CA 1.714 63.937 62.300 -0.128 0.000 1.027 139 V CB -0.416 31.292 31.823 -0.192 0.000 0.646 139 V HN 0.298 nan 8.190 nan 0.000 0.447 140 L N -0.946 120.140 121.223 -0.228 0.000 2.046 140 L HA -0.185 4.156 4.340 0.001 0.000 0.208 140 L C 2.420 179.219 176.870 -0.118 0.000 1.077 140 L CA 1.410 56.139 54.840 -0.186 0.000 0.747 140 L CB -0.497 41.500 42.059 -0.104 0.000 0.896 140 L HN 0.307 nan 8.230 nan 0.000 0.432 141 L N -0.769 120.458 121.223 0.006 0.000 2.042 141 L HA -0.225 4.116 4.340 0.001 0.000 0.210 141 L C 2.946 179.743 176.870 -0.122 0.000 1.076 141 L CA 1.141 55.978 54.840 -0.006 0.000 0.749 141 L CB -0.482 41.735 42.059 0.263 0.000 0.893 141 L HN 0.270 nan 8.230 nan 0.000 0.432 142 R N -0.717 119.689 120.500 -0.155 0.000 2.062 142 R HA -0.006 4.335 4.340 0.001 0.000 0.226 142 R C 2.436 178.622 176.300 -0.190 0.000 1.125 142 R CA 1.240 57.188 56.100 -0.253 0.000 0.966 142 R CB -0.942 29.180 30.300 -0.297 0.000 0.861 142 R HN 0.239 nan 8.270 nan 0.000 0.433 143 S N 1.497 117.103 115.700 -0.157 0.000 2.368 143 S HA -0.018 4.453 4.470 0.001 0.000 0.225 143 S C 1.901 176.417 174.600 -0.141 0.000 1.030 143 S CA 0.988 59.108 58.200 -0.134 0.000 0.999 143 S CB -0.116 63.011 63.200 -0.122 0.000 0.844 143 S HN 0.198 nan 8.310 nan 0.000 0.459 144 L N 1.289 122.408 121.223 -0.174 0.000 2.591 144 L HA 0.154 4.495 4.340 0.001 0.000 0.228 144 L C 0.040 176.793 176.870 -0.195 0.000 1.133 144 L CA 0.042 54.767 54.840 -0.192 0.000 0.880 144 L CB -0.283 41.619 42.059 -0.262 0.000 1.033 144 L HN 0.198 nan 8.230 nan 0.000 0.450 145 Q N 1.139 120.830 119.800 -0.182 0.000 2.443 145 Q HA -0.166 4.175 4.340 0.001 0.000 0.337 145 Q C -0.486 175.411 176.000 -0.172 0.000 1.401 145 Q CA 0.900 56.605 55.803 -0.164 0.000 0.943 145 Q CB -1.096 27.563 28.738 -0.131 0.000 1.177 145 Q HN 0.389 nan 8.270 nan 0.000 0.394 146 K N 1.161 121.439 120.400 -0.204 0.000 2.185 146 K HA 0.182 4.503 4.320 0.001 0.000 0.271 146 K C 0.243 176.781 176.600 -0.103 0.000 1.013 146 K CA -0.659 55.499 56.287 -0.215 0.000 0.943 146 K CB 0.758 33.033 32.500 -0.375 0.000 0.998 146 K HN 0.124 nan 8.250 nan 0.000 0.468 147 D N 2.843 123.197 120.400 -0.078 0.000 2.412 147 D HA -0.053 4.588 4.640 0.001 0.000 0.257 147 D C 0.791 177.106 176.300 0.024 0.000 1.217 147 D CA 0.198 54.183 54.000 -0.024 0.000 0.897 147 D CB 0.569 41.356 40.800 -0.021 0.000 1.132 147 D HN 0.385 nan 8.370 nan 0.000 0.493 148 L N 3.027 124.280 121.223 0.050 0.000 2.341 148 L HA -0.076 4.264 4.340 0.001 0.000 0.214 148 L C 2.288 179.207 176.870 0.082 0.000 1.115 148 L CA 0.259 55.161 54.840 0.103 0.000 0.820 148 L CB -0.155 41.993 42.059 0.149 0.000 0.944 148 L HN 0.395 nan 8.230 nan 0.000 0.452 149 Q N 0.113 119.944 119.800 0.051 0.000 2.172 149 Q HA -0.205 4.136 4.340 0.001 0.000 0.200 149 Q C 1.926 177.954 176.000 0.046 0.000 0.964 149 Q CA 1.154 56.978 55.803 0.035 0.000 0.855 149 Q CB 0.055 28.804 28.738 0.018 0.000 0.918 149 Q HN 0.546 nan 8.270 nan 0.000 0.444 150 E N 0.632 120.867 120.200 0.057 0.000 2.077 150 E HA -0.219 4.132 4.350 0.001 0.000 0.193 150 E C 1.726 178.406 176.600 0.134 0.000 0.989 150 E CA 1.044 57.491 56.400 0.077 0.000 0.800 150 E CB 0.216 29.954 29.700 0.063 0.000 0.746 150 E HN 0.164 nan 8.360 nan 0.000 0.452 151 E N 0.112 120.410 120.200 0.164 0.000 2.110 151 E HA -0.162 4.189 4.350 0.001 0.000 0.193 151 E C 1.936 178.666 176.600 0.218 0.000 0.988 151 E CA 1.133 57.691 56.400 0.263 0.000 0.804 151 E CB -0.035 29.844 29.700 0.298 0.000 0.745 151 E HN 0.208 nan 8.360 nan 0.000 0.458 152 M N 0.490 120.148 119.600 0.097 0.000 2.159 152 M HA -0.117 4.364 4.480 0.001 0.000 0.263 152 M C 1.526 177.801 176.300 -0.043 0.000 1.063 152 M CA 1.160 56.454 55.300 -0.009 0.000 1.110 152 M CB -0.877 31.696 32.600 -0.045 0.000 1.374 152 M HN 0.134 nan 8.290 nan 0.000 0.411 153 N N -0.143 118.568 118.700 0.019 0.000 2.166 153 N HA -0.186 4.555 4.740 0.001 0.000 0.186 153 N C 1.531 177.069 175.510 0.046 0.000 1.019 153 N CA 1.068 54.127 53.050 0.015 0.000 0.856 153 N CB -0.678 37.836 38.487 0.046 0.000 0.993 153 N HN 0.408 nan 8.380 nan 0.000 0.426 154 Y N 0.910 121.204 120.300 -0.009 0.000 2.163 154 Y HA -0.043 4.508 4.550 0.001 0.000 0.288 154 Y C 2.162 178.046 175.900 -0.026 0.000 1.136 154 Y CA 0.973 59.072 58.100 -0.002 0.000 1.147 154 Y CB -0.544 37.937 38.460 0.035 0.000 0.987 154 Y HN -0.050 nan 8.280 nan 0.000 0.509 155 I N 0.275 120.725 120.570 -0.200 0.000 2.493 155 I HA -0.235 3.936 4.170 0.001 0.000 0.254 155 I C 2.135 178.002 176.117 -0.417 0.000 1.160 155 I CA 1.132 62.223 61.300 -0.347 0.000 1.445 155 I CB -0.498 37.415 38.000 -0.145 0.000 1.086 155 I HN 0.338 nan 8.210 nan 0.000 0.433 156 I N 0.126 120.465 120.570 -0.384 0.000 2.179 156 I HA -0.328 3.842 4.170 0.001 0.000 0.242 156 I C 2.588 178.617 176.117 -0.146 0.000 1.088 156 I CA 1.381 62.444 61.300 -0.395 0.000 1.357 156 I CB -0.649 37.166 38.000 -0.309 0.000 1.051 156 I HN 0.263 nan 8.210 nan 0.000 0.409 157 A N 1.201 123.924 122.820 -0.161 0.000 1.858 157 A HA -0.176 4.145 4.320 0.001 0.000 0.216 157 A C 2.223 179.708 177.584 -0.164 0.000 1.190 157 A CA 1.428 53.396 52.037 -0.116 0.000 0.617 157 A CB -0.638 18.308 19.000 -0.091 0.000 0.827 157 A HN 0.308 nan 8.150 nan 0.000 0.443 158 I N -0.042 120.345 120.570 -0.305 0.000 2.286 158 I HA -0.223 3.948 4.170 0.001 0.000 0.248 158 I C 2.395 178.379 176.117 -0.222 0.000 1.115 158 I CA 1.304 62.436 61.300 -0.279 0.000 1.392 158 I CB -1.230 36.534 38.000 -0.393 0.000 1.065 158 I HN 0.303 nan 8.210 nan 0.000 0.418 159 I N 0.527 120.929 120.570 -0.280 0.000 2.252 159 I HA -0.233 3.938 4.170 0.001 0.000 0.245 159 I C 2.529 178.565 176.117 -0.136 0.000 1.102 159 I CA 0.995 62.107 61.300 -0.314 0.000 1.385 159 I CB -0.330 37.385 38.000 -0.476 0.000 1.064 159 I HN 0.189 nan 8.210 nan 0.000 0.414 160 E N 1.151 121.319 120.200 -0.052 0.000 2.097 160 E HA -0.272 4.079 4.350 0.001 0.000 0.196 160 E C 1.936 178.516 176.600 -0.033 0.000 1.000 160 E CA 1.910 58.294 56.400 -0.027 0.000 0.804 160 E CB -0.250 29.451 29.700 0.001 0.000 0.740 160 E HN 0.723 nan 8.360 nan 0.000 0.454 161 E N 0.120 120.293 120.200 -0.046 0.000 2.250 161 E HA -0.038 4.313 4.350 0.001 0.000 0.192 161 E C 0.647 177.235 176.600 -0.019 0.000 0.986 161 E CA 0.306 56.689 56.400 -0.028 0.000 0.849 161 E CB 0.048 29.732 29.700 -0.028 0.000 0.797 161 E HN 0.082 nan 8.360 nan 0.000 0.482 162 Q N 1.090 120.867 119.800 -0.038 0.000 2.943 162 Q HA 0.172 4.513 4.340 0.001 0.000 0.327 162 Q C -2.093 173.890 176.000 -0.028 0.000 0.937 162 Q CA -1.588 54.204 55.803 -0.019 0.000 0.914 162 Q CB 1.589 30.322 28.738 -0.008 0.000 1.339 162 Q HN 0.156 nan 8.270 nan 0.000 0.417 163 P HA -0.097 nan 4.420 nan 0.000 0.229 163 P C 0.313 177.768 177.300 0.259 0.000 1.160 163 P CA 0.779 63.961 63.100 0.137 0.000 0.777 163 P CB 0.357 32.148 31.700 0.151 0.000 0.814 164 K N -0.090 120.377 120.400 0.111 0.000 2.500 164 K HA 0.104 4.425 4.320 0.001 0.000 0.206 164 K C 0.637 177.154 176.600 -0.139 0.000 1.034 164 K CA -0.252 56.076 56.287 0.068 0.000 1.179 164 K CB -0.049 32.511 32.500 0.100 0.000 0.884 164 K HN 0.062 nan 8.250 nan 0.000 0.493 165 N N 0.085 118.685 118.700 -0.167 0.000 2.430 165 N HA 0.053 4.794 4.740 0.001 0.000 0.292 165 N C 0.336 175.677 175.510 -0.283 0.000 1.051 165 N CA -0.089 52.872 53.050 -0.149 0.000 0.917 165 N CB 0.785 39.247 38.487 -0.042 0.000 1.164 165 N HN -0.025 nan 8.380 nan 0.000 0.484 166 Y N 2.017 122.237 120.300 -0.134 0.000 2.184 166 Y HA -0.144 4.407 4.550 0.002 0.000 0.290 166 Y C 2.087 177.955 175.900 -0.053 0.000 1.129 166 Y CA 1.325 59.388 58.100 -0.062 0.000 1.144 166 Y CB 0.253 38.738 38.460 0.042 0.000 0.995 166 Y HN 0.576 nan 8.280 nan 0.000 0.513 167 Q N -0.283 119.537 119.800 0.033 0.000 2.170 167 Q HA -0.139 4.202 4.340 0.001 0.000 0.203 167 Q C 2.436 178.082 176.000 -0.590 0.000 0.976 167 Q CA 1.786 57.444 55.803 -0.243 0.000 0.858 167 Q CB -0.746 27.785 28.738 -0.345 0.000 0.907 167 Q HN 0.558 nan 8.270 nan 0.000 0.433 168 V N -3.541 116.048 119.914 -0.542 0.000 2.453 168 V HA -0.141 3.980 4.120 0.001 0.000 0.247 168 V C 1.588 177.350 176.094 -0.553 0.000 1.048 168 V CA 1.250 63.127 62.300 -0.704 0.000 1.049 168 V CB -1.016 30.474 31.823 -0.556 0.000 0.672 168 V HN 0.319 nan 8.190 nan 0.000 0.457 169 W N 0.269 121.388 121.300 -0.302 0.000 2.409 169 W HA 0.003 4.664 4.660 0.001 0.000 0.299 169 W C 2.704 179.079 176.519 -0.239 0.000 1.203 169 W CA 1.521 58.705 57.345 -0.269 0.000 1.298 169 W CB -0.533 28.821 29.460 -0.175 0.000 1.127 169 W HN 0.391 nan 8.180 nan 0.000 0.528 170 H N -1.583 117.463 119.070 -0.040 0.000 2.389 170 H HA -0.201 4.356 4.556 0.001 0.000 0.299 170 H C 2.033 177.239 175.328 -0.205 0.000 1.081 170 H CA 2.381 58.364 56.048 -0.109 0.000 1.345 170 H CB -0.411 29.310 29.762 -0.068 0.000 1.393 170 H HN 0.190 nan 8.280 nan 0.000 0.520 171 H N 0.082 118.902 119.070 -0.416 0.000 2.321 171 H HA -0.071 4.486 4.556 0.001 0.000 0.300 171 H C 2.635 177.709 175.328 -0.423 0.000 1.087 171 H CA 2.008 57.778 56.048 -0.463 0.000 1.319 171 H CB -0.045 29.375 29.762 -0.569 0.000 1.379 171 H HN 0.238 nan 8.280 nan 0.000 0.501 172 R N 0.258 120.562 120.500 -0.328 0.000 2.091 172 R HA -0.152 4.189 4.340 0.001 0.000 0.238 172 R C 2.540 178.695 176.300 -0.242 0.000 1.136 172 R CA 1.520 57.429 56.100 -0.318 0.000 0.959 172 R CB -0.154 29.903 30.300 -0.405 0.000 0.856 172 R HN 0.275 nan 8.270 nan 0.000 0.437 173 R N 0.071 120.424 120.500 -0.244 0.000 2.094 173 R HA -0.151 4.190 4.340 0.001 0.000 0.239 173 R C 2.179 178.247 176.300 -0.387 0.000 1.137 173 R CA 2.062 57.997 56.100 -0.275 0.000 0.943 173 R CB -0.488 29.491 30.300 -0.536 0.000 0.850 173 R HN 0.169 nan 8.270 nan 0.000 0.433 174 V N 1.587 121.112 119.914 -0.648 0.000 2.332 174 V HA -0.280 3.841 4.120 0.001 0.000 0.248 174 V C 2.430 177.978 176.094 -0.910 0.000 1.055 174 V CA 1.742 63.531 62.300 -0.852 0.000 1.038 174 V CB -0.395 30.781 31.823 -1.078 0.000 0.651 174 V HN 0.325 nan 8.190 nan 0.000 0.450 175 L N -0.722 120.094 121.223 -0.679 0.000 1.994 175 L HA -0.156 4.185 4.340 0.001 0.000 0.208 175 L C 2.498 179.319 176.870 -0.081 0.000 1.071 175 L CA 1.338 55.959 54.840 -0.365 0.000 0.745 175 L CB -0.782 41.130 42.059 -0.245 0.000 0.892 175 L HN 0.171 nan 8.230 nan 0.000 0.431 176 V N -0.012 119.894 119.914 -0.013 0.000 2.324 176 V HA -0.327 3.794 4.120 0.001 0.000 0.250 176 V C 2.419 178.673 176.094 0.267 0.000 1.060 176 V CA 1.970 64.355 62.300 0.141 0.000 1.042 176 V CB -0.597 31.391 31.823 0.275 0.000 0.650 176 V HN 0.473 nan 8.190 nan 0.000 0.450 177 E N -1.192 119.156 120.200 0.246 0.000 2.077 177 E HA -0.233 4.118 4.350 0.001 0.000 0.193 177 E C 2.124 178.916 176.600 0.320 0.000 0.989 177 E CA 1.611 58.189 56.400 0.296 0.000 0.800 177 E CB -0.180 29.615 29.700 0.157 0.000 0.746 177 E HN 0.675 nan 8.360 nan 0.000 0.452 178 W N 0.591 121.944 121.300 0.088 0.000 2.381 178 W HA -0.024 4.637 4.660 0.001 0.000 0.301 178 W C 1.962 178.512 176.519 0.053 0.000 1.205 178 W CA 0.590 57.964 57.345 0.048 0.000 1.285 178 W CB -0.710 28.753 29.460 0.005 0.000 1.133 178 W HN 0.090 nan 8.180 nan 0.000 0.521 179 L N 0.094 121.491 121.223 0.291 0.000 2.418 179 L HA -0.007 4.334 4.340 0.001 0.000 0.218 179 L C 1.000 177.959 176.870 0.149 0.000 1.125 179 L CA 0.566 55.510 54.840 0.173 0.000 0.835 179 L CB -0.531 41.597 42.059 0.116 0.000 0.953 179 L HN -0.094 nan 8.230 nan 0.000 0.454 180 K N 0.640 121.166 120.400 0.210 0.000 3.077 180 K HA -0.231 4.090 4.320 0.001 0.000 0.264 180 K C -0.342 176.340 176.600 0.136 0.000 1.008 180 K CA 0.716 57.156 56.287 0.255 0.000 0.740 180 K CB -1.360 31.265 32.500 0.207 0.000 1.273 180 K HN 0.206 nan 8.250 nan 0.000 0.477 181 D N -0.168 120.233 120.400 0.001 0.000 2.473 181 D HA 0.202 4.843 4.640 0.001 0.000 0.253 181 D C -1.998 174.109 176.300 -0.323 0.000 1.233 181 D CA -2.186 51.733 54.000 -0.136 0.000 0.908 181 D CB 1.354 42.122 40.800 -0.053 0.000 1.170 181 D HN -0.112 nan 8.370 nan 0.000 0.558 182 P HA 0.064 nan 4.420 nan 0.000 0.267 182 P C 0.938 178.036 177.300 -0.336 0.000 1.289 182 P CA 0.024 62.720 63.100 -0.672 0.000 0.866 182 P CB 0.274 31.222 31.700 -1.253 0.000 1.309 183 S N 0.141 115.704 115.700 -0.228 0.000 2.419 183 S HA -0.189 4.281 4.470 0.001 0.000 0.235 183 S C 1.788 176.331 174.600 -0.095 0.000 1.019 183 S CA 1.006 59.123 58.200 -0.138 0.000 0.982 183 S CB -0.957 62.187 63.200 -0.095 0.000 0.789 183 S HN 0.258 nan 8.310 nan 0.000 0.490 184 Q N -0.177 119.572 119.800 -0.084 0.000 2.384 184 Q HA 0.159 4.500 4.340 0.001 0.000 0.207 184 Q C 1.611 177.622 176.000 0.018 0.000 0.904 184 Q CA 0.148 55.932 55.803 -0.033 0.000 0.933 184 Q CB 0.135 28.847 28.738 -0.042 0.000 1.077 184 Q HN 0.500 nan 8.270 nan 0.000 0.522 185 E N 1.322 121.516 120.200 -0.010 0.000 2.015 185 E HA -0.118 4.233 4.350 0.001 0.000 0.191 185 E C 2.078 178.729 176.600 0.086 0.000 0.991 185 E CA 0.897 57.349 56.400 0.086 0.000 0.802 185 E CB -0.244 29.466 29.700 0.016 0.000 0.759 185 E HN 0.327 nan 8.360 nan 0.000 0.447 186 L N 0.972 122.167 121.223 -0.048 0.000 2.079 186 L HA -0.201 4.140 4.340 0.001 0.000 0.210 186 L C 2.657 179.447 176.870 -0.133 0.000 1.081 186 L CA 1.540 56.299 54.840 -0.135 0.000 0.752 186 L CB -0.421 41.522 42.059 -0.193 0.000 0.896 186 L HN 0.222 nan 8.230 nan 0.000 0.433 187 E N 0.122 120.290 120.200 -0.054 0.000 2.112 187 E HA -0.235 4.116 4.350 0.001 0.000 0.190 187 E C 2.197 178.806 176.600 0.016 0.000 0.979 187 E CA 0.798 57.177 56.400 -0.035 0.000 0.814 187 E CB -0.088 29.607 29.700 -0.008 0.000 0.762 187 E HN 0.379 nan 8.360 nan 0.000 0.460 188 F N 1.611 121.534 119.950 -0.046 0.000 2.102 188 F HA -0.134 4.394 4.527 0.001 0.000 0.298 188 F C 1.921 177.721 175.800 0.001 0.000 1.105 188 F CA 1.560 59.546 58.000 -0.022 0.000 1.239 188 F CB -0.269 38.723 39.000 -0.013 0.000 0.991 188 F HN -0.018 nan 8.300 nan 0.000 0.474 189 I N 0.685 121.185 120.570 -0.116 0.000 2.208 189 I HA -0.321 3.850 4.170 0.001 0.000 0.245 189 I C 2.716 178.654 176.117 -0.299 0.000 1.097 189 I CA 1.287 62.457 61.300 -0.217 0.000 1.363 189 I CB -1.032 36.931 38.000 -0.062 0.000 1.051 189 I HN 0.281 nan 8.210 nan 0.000 0.413 190 A N 0.274 122.950 122.820 -0.240 0.000 1.978 190 A HA -0.311 4.009 4.320 0.001 0.000 0.220 190 A C 1.986 179.503 177.584 -0.112 0.000 1.170 190 A CA 2.404 54.358 52.037 -0.138 0.000 0.636 190 A CB -0.714 18.220 19.000 -0.110 0.000 0.810 190 A HN 0.488 nan 8.150 nan 0.000 0.448 191 D N -0.491 119.801 120.400 -0.178 0.000 2.123 191 D HA -0.112 4.529 4.640 0.001 0.000 0.200 191 D C 1.770 177.953 176.300 -0.195 0.000 0.976 191 D CA 1.078 54.983 54.000 -0.160 0.000 0.831 191 D CB -0.082 40.627 40.800 -0.152 0.000 0.974 191 D HN 0.286 nan 8.370 nan 0.000 0.469 192 I N 0.688 121.064 120.570 -0.323 0.000 2.226 192 I HA -0.210 3.961 4.170 0.001 0.000 0.245 192 I C 2.306 178.337 176.117 -0.145 0.000 1.100 192 I CA 0.943 62.105 61.300 -0.231 0.000 1.374 192 I CB -1.079 36.787 38.000 -0.224 0.000 1.057 192 I HN 0.238 nan 8.210 nan 0.000 0.413 193 L N 0.326 121.437 121.223 -0.186 0.000 2.362 193 L HA -0.156 4.184 4.340 0.001 0.000 0.219 193 L C 2.211 179.045 176.870 -0.060 0.000 1.134 193 L CA 0.772 55.518 54.840 -0.156 0.000 0.807 193 L CB -0.691 41.214 42.059 -0.256 0.000 0.927 193 L HN 0.417 nan 8.230 nan 0.000 0.447 194 N N -0.090 118.577 118.700 -0.055 0.000 2.409 194 N HA -0.148 4.593 4.740 0.001 0.000 0.179 194 N C 1.618 177.117 175.510 -0.017 0.000 1.032 194 N CA 0.767 53.802 53.050 -0.025 0.000 0.898 194 N CB 0.301 38.774 38.487 -0.023 0.000 0.971 194 N HN 0.524 nan 8.380 nan 0.000 0.441 195 Q N -0.728 119.057 119.800 -0.026 0.000 2.349 195 Q HA 0.057 4.398 4.340 0.001 0.000 0.209 195 Q C -0.481 175.523 176.000 0.007 0.000 0.920 195 Q CA 0.486 56.283 55.803 -0.010 0.000 0.901 195 Q CB 0.647 29.375 28.738 -0.016 0.000 1.021 195 Q HN 0.081 nan 8.270 nan 0.000 0.519 196 D N -0.709 119.695 120.400 0.006 0.000 2.402 196 D HA 0.322 4.963 4.640 0.001 0.000 0.252 196 D C -0.546 175.778 176.300 0.040 0.000 1.294 196 D CA -0.366 53.655 54.000 0.034 0.000 0.948 196 D CB 1.389 42.218 40.800 0.048 0.000 1.202 196 D HN 0.072 nan 8.370 nan 0.000 0.561 197 A N 3.757 126.623 122.820 0.076 0.000 2.235 197 A HA 0.043 4.364 4.320 0.001 0.000 0.208 197 A C 1.308 179.078 177.584 0.311 0.000 1.172 197 A CA 0.618 52.735 52.037 0.133 0.000 0.786 197 A CB 0.054 19.127 19.000 0.122 0.000 0.804 197 A HN 0.486 nan 8.150 nan 0.000 0.479 198 K N -0.170 120.380 120.400 0.250 0.000 2.447 198 K HA 0.086 4.407 4.320 0.001 0.000 0.205 198 K C 0.099 176.876 176.600 0.295 0.000 1.059 198 K CA -0.412 56.068 56.287 0.322 0.000 1.065 198 K CB 0.302 32.915 32.500 0.188 0.000 0.885 198 K HN 0.321 nan 8.250 nan 0.000 0.545 199 N N 1.514 120.321 118.700 0.179 0.000 2.386 199 N HA -0.148 4.593 4.740 0.001 0.000 0.273 199 N C 0.553 176.126 175.510 0.106 0.000 1.331 199 N CA 0.537 53.656 53.050 0.114 0.000 0.891 199 N CB 0.259 38.772 38.487 0.043 0.000 1.139 199 N HN 0.175 nan 8.380 nan 0.000 0.487 200 Y N 4.963 125.237 120.300 -0.044 0.000 2.128 200 Y HA -0.252 4.299 4.550 0.001 0.000 0.284 200 Y C 2.133 177.839 175.900 -0.324 0.000 1.154 200 Y CA 1.824 59.830 58.100 -0.157 0.000 1.149 200 Y CB -0.039 38.241 38.460 -0.300 0.000 0.976 200 Y HN 0.722 nan 8.280 nan 0.000 0.505 201 H N -1.266 117.651 119.070 -0.254 0.000 2.421 201 H HA -0.076 4.480 4.556 0.001 0.000 0.298 201 H C 2.284 176.925 175.328 -1.144 0.000 1.087 201 H CA 1.019 56.640 56.048 -0.713 0.000 1.330 201 H CB -0.476 28.615 29.762 -1.120 0.000 1.388 201 H HN 0.495 nan 8.280 nan 0.000 0.526 202 A N 0.903 123.179 122.820 -0.907 0.000 1.873 202 A HA -0.152 4.169 4.320 0.001 0.000 0.215 202 A C 2.201 179.473 177.584 -0.520 0.000 1.186 202 A CA 1.010 52.514 52.037 -0.888 0.000 0.616 202 A CB -1.065 17.633 19.000 -0.503 0.000 0.823 202 A HN 0.412 nan 8.150 nan 0.000 0.442 203 W N -0.303 120.792 121.300 -0.341 0.000 2.363 203 W HA -0.136 4.525 4.660 0.001 0.000 0.296 203 W C 2.646 178.967 176.519 -0.329 0.000 1.212 203 W CA 1.390 58.557 57.345 -0.296 0.000 1.260 203 W CB -0.121 29.139 29.460 -0.333 0.000 1.131 203 W HN 0.471 nan 8.180 nan 0.000 0.530 204 Q N -0.568 119.127 119.800 -0.174 0.000 2.124 204 Q HA -0.290 4.051 4.340 0.001 0.000 0.202 204 Q C 2.064 178.065 176.000 0.001 0.000 0.977 204 Q CA 1.940 57.654 55.803 -0.148 0.000 0.850 204 Q CB -0.288 28.352 28.738 -0.163 0.000 0.901 204 Q HN 0.379 nan 8.270 nan 0.000 0.429 205 H N 0.032 119.022 119.070 -0.134 0.000 2.357 205 H HA -0.012 4.545 4.556 0.001 0.000 0.301 205 H C 2.041 177.467 175.328 0.165 0.000 1.082 205 H CA 1.846 57.937 56.048 0.073 0.000 1.342 205 H CB 0.107 29.909 29.762 0.066 0.000 1.389 205 H HN 0.099 nan 8.280 nan 0.000 0.511 206 R N 0.060 120.567 120.500 0.012 0.000 2.105 206 R HA -0.149 4.192 4.340 0.001 0.000 0.239 206 R C 2.281 178.550 176.300 -0.052 0.000 1.135 206 R CA 1.858 57.929 56.100 -0.050 0.000 0.967 206 R CB 0.021 30.274 30.300 -0.078 0.000 0.861 206 R HN 0.523 nan 8.270 nan 0.000 0.442 207 Q N -1.127 118.629 119.800 -0.074 0.000 2.046 207 Q HA -0.227 4.114 4.340 0.001 0.000 0.200 207 Q C 1.766 177.787 176.000 0.036 0.000 0.975 207 Q CA 1.730 57.419 55.803 -0.190 0.000 0.836 207 Q CB -0.287 28.090 28.738 -0.601 0.000 0.896 207 Q HN 0.479 nan 8.270 nan 0.000 0.428 208 W N 0.900 122.149 121.300 -0.085 0.000 2.358 208 W HA -0.202 4.459 4.660 0.001 0.000 0.303 208 W C 1.797 178.299 176.519 -0.029 0.000 1.208 208 W CA 1.314 58.645 57.345 -0.023 0.000 1.274 208 W CB -0.250 29.204 29.460 -0.010 0.000 1.138 208 W HN -0.170 nan 8.180 nan 0.000 0.515 209 V N 1.268 121.063 119.914 -0.198 0.000 2.295 209 V HA -0.322 3.799 4.120 0.001 0.000 0.246 209 V C 2.267 178.195 176.094 -0.277 0.000 1.049 209 V CA 2.190 64.281 62.300 -0.348 0.000 1.024 209 V CB -0.917 30.771 31.823 -0.224 0.000 0.648 209 V HN 0.212 nan 8.190 nan 0.000 0.447 210 I N -0.405 119.983 120.570 -0.303 0.000 2.286 210 I HA -0.311 3.860 4.170 0.001 0.000 0.248 210 I C 2.641 178.323 176.117 -0.724 0.000 1.115 210 I CA 1.781 62.766 61.300 -0.525 0.000 1.392 210 I CB -0.226 37.447 38.000 -0.545 0.000 1.065 210 I HN 0.384 nan 8.210 nan 0.000 0.418 211 Q N 0.487 120.050 119.800 -0.395 0.000 2.049 211 Q HA -0.197 4.144 4.340 0.001 0.000 0.198 211 Q C 2.149 178.040 176.000 -0.182 0.000 0.971 211 Q CA 1.271 57.012 55.803 -0.104 0.000 0.833 211 Q CB 0.184 29.036 28.738 0.189 0.000 0.896 211 Q HN 0.327 nan 8.270 nan 0.000 0.434 212 E N -0.389 119.539 120.200 -0.454 0.000 2.106 212 E HA -0.122 4.229 4.350 0.001 0.000 0.192 212 E C 1.189 177.368 176.600 -0.702 0.000 0.984 212 E CA 0.956 56.951 56.400 -0.676 0.000 0.806 212 E CB 0.072 29.033 29.700 -1.232 0.000 0.750 212 E HN 0.396 nan 8.360 nan 0.000 0.458 213 F N 0.141 119.882 119.950 -0.349 0.000 2.664 213 F HA 0.272 4.800 4.527 0.002 0.000 0.303 213 F C 0.294 175.980 175.800 -0.190 0.000 1.092 213 F CA -0.308 57.545 58.000 -0.244 0.000 1.305 213 F CB 0.294 39.134 39.000 -0.267 0.000 1.054 213 F HN -0.282 nan 8.300 nan 0.000 0.565 214 R N 1.041 121.486 120.500 -0.092 0.000 3.264 214 R HA -0.198 4.143 4.340 0.001 0.000 0.251 214 R C -0.701 175.533 176.300 -0.110 0.000 0.971 214 R CA 0.318 56.404 56.100 -0.023 0.000 0.658 214 R CB -2.527 27.865 30.300 0.153 0.000 1.095 214 R HN 0.366 nan 8.270 nan 0.000 0.443 215 L N -0.631 120.375 121.223 -0.361 0.000 2.923 215 L HA 0.194 4.535 4.340 0.001 0.000 0.231 215 L C 1.133 177.843 176.870 -0.267 0.000 1.300 215 L CA -0.373 54.328 54.840 -0.230 0.000 1.184 215 L CB -0.158 41.782 42.059 -0.199 0.000 1.511 215 L HN 0.263 nan 8.230 nan 0.000 0.448 216 W N -0.547 120.750 121.300 -0.006 0.000 2.518 216 W HA -0.029 4.632 4.660 0.001 0.000 0.273 216 W C 1.829 178.341 176.519 -0.012 0.000 1.247 216 W CA -0.022 57.316 57.345 -0.011 0.000 1.288 216 W CB -0.018 29.416 29.460 -0.044 0.000 1.107 216 W HN 0.334 nan 8.180 nan 0.000 0.586 217 D N 0.430 120.935 120.400 0.176 0.000 2.133 217 D HA -0.216 4.425 4.640 0.001 0.000 0.192 217 D C 1.462 177.808 176.300 0.076 0.000 1.001 217 D CA 1.455 55.517 54.000 0.103 0.000 0.844 217 D CB -0.564 40.273 40.800 0.061 0.000 0.944 217 D HN 0.192 nan 8.370 nan 0.000 0.447 218 N N -0.075 118.659 118.700 0.057 0.000 2.236 218 N HA -0.034 4.707 4.740 0.001 0.000 0.196 218 N C 1.267 176.828 175.510 0.085 0.000 1.114 218 N CA 0.060 53.141 53.050 0.051 0.000 0.859 218 N CB 0.811 39.311 38.487 0.022 0.000 0.982 218 N HN 0.141 nan 8.380 nan 0.000 0.493 219 E N 1.041 121.307 120.200 0.109 0.000 2.107 219 E HA -0.040 4.311 4.350 0.001 0.000 0.191 219 E C 1.699 178.419 176.600 0.199 0.000 0.982 219 E CA 0.497 56.998 56.400 0.169 0.000 0.809 219 E CB -0.098 29.713 29.700 0.185 0.000 0.756 219 E HN 0.080 nan 8.360 nan 0.000 0.459 220 L N 1.050 122.350 121.223 0.127 0.000 2.093 220 L HA -0.124 4.217 4.340 0.001 0.000 0.208 220 L C 2.326 179.208 176.870 0.020 0.000 1.085 220 L CA 2.028 56.899 54.840 0.051 0.000 0.755 220 L CB -0.864 41.196 42.059 0.001 0.000 0.904 220 L HN 0.311 nan 8.230 nan 0.000 0.435 221 Q N -1.860 117.970 119.800 0.048 0.000 2.084 221 Q HA -0.301 4.040 4.340 0.001 0.000 0.202 221 Q C 2.304 178.347 176.000 0.071 0.000 0.978 221 Q CA 2.054 57.879 55.803 0.038 0.000 0.844 221 Q CB -0.482 28.284 28.738 0.048 0.000 0.898 221 Q HN 0.597 nan 8.270 nan 0.000 0.426 222 Y N 0.611 120.913 120.300 0.003 0.000 2.181 222 Y HA -0.223 4.328 4.550 0.001 0.000 0.288 222 Y C 2.036 177.950 175.900 0.024 0.000 1.146 222 Y CA 1.565 59.677 58.100 0.019 0.000 1.164 222 Y CB -0.370 38.114 38.460 0.040 0.000 0.982 222 Y HN -0.030 nan 8.280 nan 0.000 0.515 223 V N 0.576 120.505 119.914 0.025 0.000 2.287 223 V HA -0.329 3.792 4.120 0.001 0.000 0.248 223 V C 2.071 178.036 176.094 -0.216 0.000 1.053 223 V CA 2.305 64.535 62.300 -0.116 0.000 1.027 223 V CB -0.662 31.106 31.823 -0.092 0.000 0.646 223 V HN 0.399 nan 8.190 nan 0.000 0.447 224 D N -0.793 119.507 120.400 -0.166 0.000 2.144 224 D HA -0.194 4.447 4.640 0.001 0.000 0.199 224 D C 2.176 178.402 176.300 -0.124 0.000 0.984 224 D CA 1.312 55.221 54.000 -0.153 0.000 0.834 224 D CB -0.209 40.525 40.800 -0.110 0.000 0.955 224 D HN 0.535 nan 8.370 nan 0.000 0.465 225 Q N 0.187 119.908 119.800 -0.132 0.000 2.084 225 Q HA -0.103 4.238 4.340 0.001 0.000 0.202 225 Q C 2.321 178.225 176.000 -0.161 0.000 0.978 225 Q CA 0.802 56.530 55.803 -0.124 0.000 0.844 225 Q CB -0.039 28.630 28.738 -0.114 0.000 0.898 225 Q HN 0.295 nan 8.270 nan 0.000 0.426 226 L N 0.360 121.432 121.223 -0.252 0.000 2.156 226 L HA -0.135 4.206 4.340 0.001 0.000 0.208 226 L C 2.423 179.201 176.870 -0.153 0.000 1.095 226 L CA 0.465 55.178 54.840 -0.212 0.000 0.770 226 L CB -0.260 41.645 42.059 -0.258 0.000 0.914 226 L HN 0.304 nan 8.230 nan 0.000 0.439 227 L N 0.004 121.105 121.223 -0.202 0.000 2.093 227 L HA -0.229 4.112 4.340 0.001 0.000 0.208 227 L C 2.713 179.529 176.870 -0.090 0.000 1.085 227 L CA 1.187 55.905 54.840 -0.203 0.000 0.755 227 L CB -0.489 41.365 42.059 -0.341 0.000 0.904 227 L HN 0.296 nan 8.230 nan 0.000 0.435 228 K N 0.938 121.294 120.400 -0.074 0.000 1.977 228 K HA -0.272 4.049 4.320 0.001 0.000 0.218 228 K C 1.833 178.416 176.600 -0.029 0.000 1.051 228 K CA 2.185 58.449 56.287 -0.038 0.000 0.953 228 K CB -0.217 32.262 32.500 -0.034 0.000 0.727 228 K HN 0.290 nan 8.250 nan 0.000 0.445 229 E N 0.063 120.240 120.200 -0.040 0.000 2.086 229 E HA -0.201 4.150 4.350 0.001 0.000 0.200 229 E C 0.236 176.834 176.600 -0.004 0.000 1.012 229 E CA 1.299 57.685 56.400 -0.023 0.000 0.812 229 E CB -0.025 29.655 29.700 -0.033 0.000 0.743 229 E HN 0.328 nan 8.360 nan 0.000 0.453 230 D N -0.794 119.604 120.400 -0.003 0.000 2.375 230 D HA 0.033 4.674 4.640 0.001 0.000 0.241 230 D C -0.229 176.101 176.300 0.051 0.000 1.361 230 D CA -0.200 53.818 54.000 0.030 0.000 0.995 230 D CB 1.655 42.480 40.800 0.041 0.000 1.312 230 D HN -0.103 nan 8.370 nan 0.000 0.576 231 V N 4.799 124.764 119.914 0.085 0.000 3.217 231 V HA 0.038 4.159 4.120 0.001 0.000 0.264 231 V C 1.708 178.008 176.094 0.345 0.000 1.135 231 V CA 1.223 63.629 62.300 0.177 0.000 1.142 231 V CB -0.302 31.615 31.823 0.156 0.000 0.754 231 V HN 0.419 nan 8.190 nan 0.000 0.484 232 R N 0.470 121.095 120.500 0.209 0.000 2.310 232 R HA 0.112 4.453 4.340 0.001 0.000 0.202 232 R C 0.695 177.111 176.300 0.194 0.000 0.933 232 R CA -0.124 56.085 56.100 0.182 0.000 1.054 232 R CB -0.177 30.187 30.300 0.106 0.000 0.985 232 R HN 0.345 nan 8.270 nan 0.000 0.489 233 N N 1.642 120.466 118.700 0.207 0.000 2.402 233 N HA -0.059 4.681 4.740 0.001 0.000 0.259 233 N C 0.336 175.973 175.510 0.211 0.000 1.167 233 N CA 0.204 53.343 53.050 0.149 0.000 0.949 233 N CB 0.578 39.114 38.487 0.081 0.000 1.212 233 N HN 0.025 nan 8.380 nan 0.000 0.493 234 N N 1.705 120.498 118.700 0.154 0.000 2.381 234 N HA -0.058 4.683 4.740 0.001 0.000 0.182 234 N C 0.994 176.503 175.510 -0.003 0.000 1.025 234 N CA 0.986 54.116 53.050 0.134 0.000 0.888 234 N CB 0.304 38.819 38.487 0.046 0.000 0.965 234 N HN 0.364 nan 8.380 nan 0.000 0.438 235 S N -1.057 114.556 115.700 -0.144 0.000 2.383 235 S HA -0.041 4.429 4.470 0.001 0.000 0.227 235 S C 1.872 176.002 174.600 -0.784 0.000 1.026 235 S CA 0.820 58.710 58.200 -0.516 0.000 0.981 235 S CB -0.088 62.750 63.200 -0.603 0.000 0.818 235 S HN 0.182 nan 8.310 nan 0.000 0.472 236 V N -0.251 119.368 119.914 -0.491 0.000 2.548 236 V HA -0.084 4.037 4.120 0.001 0.000 0.249 236 V C 1.727 177.582 176.094 -0.398 0.000 1.055 236 V CA 1.087 63.092 62.300 -0.492 0.000 1.065 236 V CB -0.767 30.870 31.823 -0.310 0.000 0.681 236 V HN 0.577 nan 8.190 nan 0.000 0.462 237 W N 0.487 121.629 121.300 -0.264 0.000 2.467 237 W HA -0.070 4.590 4.660 0.001 0.000 0.275 237 W C 2.413 178.834 176.519 -0.164 0.000 1.239 237 W CA 1.310 58.499 57.345 -0.260 0.000 1.266 237 W CB -0.422 28.910 29.460 -0.213 0.000 1.112 237 W HN 0.293 nan 8.180 nan 0.000 0.576 238 N N 0.157 118.867 118.700 0.016 0.000 2.250 238 N HA -0.195 4.546 4.740 0.001 0.000 0.181 238 N C 1.723 177.249 175.510 0.028 0.000 1.017 238 N CA 1.338 54.397 53.050 0.015 0.000 0.866 238 N CB -0.211 38.204 38.487 -0.120 0.000 0.985 238 N HN 0.009 nan 8.380 nan 0.000 0.429 239 Q N 0.616 120.310 119.800 -0.176 0.000 2.167 239 Q HA 0.013 4.354 4.340 0.001 0.000 0.202 239 Q C 2.058 178.155 176.000 0.161 0.000 0.970 239 Q CA 1.198 56.978 55.803 -0.038 0.000 0.855 239 Q CB -0.147 28.437 28.738 -0.256 0.000 0.911 239 Q HN 0.288 nan 8.270 nan 0.000 0.438 240 R N -0.996 119.524 120.500 0.033 0.000 2.081 240 R HA -0.192 4.149 4.340 0.001 0.000 0.235 240 R C 2.214 178.667 176.300 0.255 0.000 1.131 240 R CA 1.561 57.687 56.100 0.042 0.000 0.960 240 R CB -0.388 29.790 30.300 -0.204 0.000 0.856 240 R HN 0.475 nan 8.270 nan 0.000 0.436 241 H N -0.506 118.756 119.070 0.319 0.000 2.457 241 H HA -0.145 4.412 4.556 0.001 0.000 0.294 241 H C 1.607 177.158 175.328 0.372 0.000 1.064 241 H CA 1.445 57.778 56.048 0.474 0.000 1.330 241 H CB -0.052 29.976 29.762 0.443 0.000 1.395 241 H HN 0.224 nan 8.280 nan 0.000 0.541 242 F N 0.555 120.708 119.950 0.338 0.000 2.128 242 F HA -0.118 4.410 4.527 0.001 0.000 0.295 242 F C 2.313 178.271 175.800 0.264 0.000 1.100 242 F CA 1.088 59.267 58.000 0.299 0.000 1.260 242 F CB -0.631 38.517 39.000 0.247 0.000 1.009 242 F HN -0.073 nan 8.300 nan 0.000 0.476 243 V N 1.066 121.141 119.914 0.267 0.000 2.237 243 V HA -0.317 3.804 4.120 0.001 0.000 0.245 243 V C 2.452 178.468 176.094 -0.129 0.000 1.046 243 V CA 2.305 64.704 62.300 0.166 0.000 1.007 243 V CB -0.727 31.243 31.823 0.245 0.000 0.638 243 V HN 0.351 nan 8.190 nan 0.000 0.445 244 I N 1.238 121.729 120.570 -0.131 0.000 2.127 244 I HA -0.263 3.908 4.170 0.001 0.000 0.241 244 I C 2.629 178.481 176.117 -0.443 0.000 1.075 244 I CA 2.106 63.202 61.300 -0.341 0.000 1.334 244 I CB -0.550 37.153 38.000 -0.495 0.000 1.040 244 I HN 0.485 nan 8.210 nan 0.000 0.405 245 S N 0.109 115.614 115.700 -0.326 0.000 2.507 245 S HA -0.060 4.411 4.470 0.001 0.000 0.235 245 S C 1.516 175.933 174.600 -0.304 0.000 0.988 245 S CA 0.796 58.858 58.200 -0.229 0.000 0.944 245 S CB -0.376 62.821 63.200 -0.007 0.000 0.762 245 S HN 0.437 nan 8.310 nan 0.000 0.526 246 N N 1.081 119.481 118.700 -0.501 0.000 2.254 246 N HA 0.093 4.833 4.740 0.001 0.000 0.190 246 N C 1.299 176.279 175.510 -0.882 0.000 1.107 246 N CA 1.155 53.753 53.050 -0.753 0.000 0.869 246 N CB 0.678 38.444 38.487 -1.202 0.000 0.983 246 N HN 0.803 nan 8.380 nan 0.000 0.487 247 T N -2.215 111.941 114.554 -0.663 0.000 3.556 247 T HA -0.011 4.340 4.350 0.001 0.000 0.204 247 T C 2.023 176.516 174.700 -0.346 0.000 0.896 247 T CA 1.070 62.858 62.100 -0.520 0.000 1.380 247 T CB -0.774 67.854 68.868 -0.399 0.000 1.584 247 T HN 0.032 nan 8.240 nan 0.000 0.411 248 T N -0.609 113.763 114.554 -0.303 0.000 2.896 248 T HA 0.435 4.786 4.350 0.001 0.000 0.263 248 T C 1.499 176.048 174.700 -0.250 0.000 1.050 248 T CA 0.794 62.747 62.100 -0.245 0.000 1.140 248 T CB -1.258 67.472 68.868 -0.230 0.000 0.877 248 T HN 1.600 nan 8.240 nan 0.000 0.457 249 G N 0.380 108.980 108.800 -0.334 0.000 2.796 249 G HA2 -0.167 3.793 3.960 0.001 0.000 0.571 249 G HA3 -0.167 3.793 3.960 0.001 0.000 0.571 249 G C -0.261 174.425 174.900 -0.356 0.000 1.370 249 G CA -0.168 44.763 45.100 -0.282 0.000 0.856 249 G HN 0.388 nan 8.290 nan 0.000 0.538 250 Y N 0.066 120.303 120.300 -0.104 0.000 2.507 250 Y HA 0.378 4.929 4.550 0.001 0.000 0.254 250 Y C 2.584 178.460 175.900 -0.040 0.000 1.171 250 Y CA 0.814 58.865 58.100 -0.083 0.000 1.238 250 Y CB 1.078 39.477 38.460 -0.102 0.000 1.148 250 Y HN 0.415 nan 8.280 nan 0.000 0.525 251 S N -0.832 114.908 115.700 0.067 0.000 2.458 251 S HA -0.090 4.380 4.470 0.001 0.000 0.223 251 S C 0.314 174.930 174.600 0.025 0.000 1.019 251 S CA 0.075 58.307 58.200 0.053 0.000 0.937 251 S CB -0.183 63.036 63.200 0.031 0.000 0.788 251 S HN 0.400 nan 8.310 nan 0.000 0.511 252 D N 1.808 122.201 120.400 -0.013 0.000 2.402 252 D HA 0.019 4.660 4.640 0.001 0.000 0.268 252 D C 1.242 177.543 176.300 0.002 0.000 1.294 252 D CA 0.160 54.147 54.000 -0.022 0.000 0.945 252 D CB 0.420 41.184 40.800 -0.061 0.000 1.112 252 D HN 0.069 nan 8.370 nan 0.000 0.517 253 R N 3.218 123.730 120.500 0.019 0.000 2.127 253 R HA -0.193 4.147 4.340 0.001 0.000 0.238 253 R C 1.880 178.199 176.300 0.030 0.000 1.134 253 R CA 1.230 57.355 56.100 0.041 0.000 0.975 253 R CB -0.204 30.121 30.300 0.041 0.000 0.865 253 R HN 0.539 nan 8.270 nan 0.000 0.447 254 A N 0.501 123.326 122.820 0.008 0.000 1.930 254 A HA -0.071 4.249 4.320 0.001 0.000 0.217 254 A C 2.341 179.921 177.584 -0.006 0.000 1.175 254 A CA 1.054 53.092 52.037 0.001 0.000 0.627 254 A CB -0.273 18.721 19.000 -0.010 0.000 0.815 254 A HN 0.097 nan 8.150 nan 0.000 0.443 255 V N -0.349 119.549 119.914 -0.027 0.000 2.323 255 V HA -0.184 3.937 4.120 0.001 0.000 0.244 255 V C 2.447 178.539 176.094 -0.003 0.000 1.041 255 V CA 1.784 64.052 62.300 -0.054 0.000 1.025 255 V CB -0.685 31.057 31.823 -0.134 0.000 0.656 255 V HN 0.575 nan 8.190 nan 0.000 0.451 256 L N 0.586 121.832 121.223 0.038 0.000 2.127 256 L HA -0.172 4.169 4.340 0.001 0.000 0.211 256 L C 2.315 179.222 176.870 0.061 0.000 1.089 256 L CA 2.320 57.217 54.840 0.096 0.000 0.757 256 L CB -0.613 41.510 42.059 0.108 0.000 0.899 256 L HN 0.474 nan 8.230 nan 0.000 0.434 257 E N -0.157 120.071 120.200 0.047 0.000 2.028 257 E HA -0.245 4.106 4.350 0.001 0.000 0.191 257 E C 2.470 179.098 176.600 0.047 0.000 0.988 257 E CA 1.456 57.881 56.400 0.041 0.000 0.799 257 E CB -0.378 29.344 29.700 0.036 0.000 0.755 257 E HN 0.418 nan 8.360 nan 0.000 0.447 258 R N 0.076 120.601 120.500 0.042 0.000 2.105 258 R HA -0.168 4.172 4.340 0.001 0.000 0.239 258 R C 1.893 178.254 176.300 0.101 0.000 1.135 258 R CA 1.652 57.782 56.100 0.051 0.000 0.967 258 R CB -0.122 30.185 30.300 0.011 0.000 0.861 258 R HN 0.180 nan 8.270 nan 0.000 0.442 259 E N 0.055 120.324 120.200 0.116 0.000 2.047 259 E HA -0.118 4.233 4.350 0.001 0.000 0.191 259 E C 2.075 178.825 176.600 0.251 0.000 0.987 259 E CA 1.154 57.687 56.400 0.222 0.000 0.799 259 E CB -0.225 29.647 29.700 0.286 0.000 0.752 259 E HN 0.191 nan 8.360 nan 0.000 0.449 260 V N 1.808 121.793 119.914 0.119 0.000 2.427 260 V HA -0.209 3.911 4.120 0.001 0.000 0.248 260 V C 2.462 178.578 176.094 0.035 0.000 1.051 260 V CA 1.332 63.656 62.300 0.040 0.000 1.048 260 V CB -0.402 31.392 31.823 -0.048 0.000 0.666 260 V HN 0.201 nan 8.190 nan 0.000 0.456 261 Q N -0.795 119.039 119.800 0.056 0.000 2.096 261 Q HA -0.247 4.094 4.340 0.001 0.000 0.204 261 Q C 2.153 178.194 176.000 0.067 0.000 0.982 261 Q CA 2.185 58.011 55.803 0.038 0.000 0.850 261 Q CB -0.463 28.303 28.738 0.046 0.000 0.901 261 Q HN 0.796 nan 8.270 nan 0.000 0.422 262 Y N 1.521 121.834 120.300 0.022 0.000 2.181 262 Y HA -0.219 4.332 4.550 0.001 0.000 0.288 262 Y C 2.279 178.221 175.900 0.071 0.000 1.146 262 Y CA 2.005 60.130 58.100 0.042 0.000 1.164 262 Y CB -0.168 38.330 38.460 0.063 0.000 0.982 262 Y HN 0.070 nan 8.280 nan 0.000 0.515 263 T N 1.088 115.789 114.554 0.245 0.000 2.737 263 T HA -0.165 4.186 4.350 0.001 0.000 0.265 263 T C 1.974 176.574 174.700 -0.167 0.000 1.038 263 T CA 1.761 63.944 62.100 0.137 0.000 1.144 263 T CB -0.577 68.409 68.868 0.197 0.000 0.866 263 T HN 0.296 nan 8.240 nan 0.000 0.434 264 L N 0.782 121.885 121.223 -0.199 0.000 2.083 264 L HA -0.086 4.255 4.340 0.001 0.000 0.209 264 L C 2.794 179.500 176.870 -0.273 0.000 1.083 264 L CA 1.159 55.817 54.840 -0.303 0.000 0.752 264 L CB -0.515 41.399 42.059 -0.242 0.000 0.899 264 L HN 0.195 nan 8.230 nan 0.000 0.433 265 E N 0.166 120.239 120.200 -0.212 0.000 2.110 265 E HA -0.215 4.136 4.350 0.001 0.000 0.193 265 E C 2.179 178.633 176.600 -0.243 0.000 0.988 265 E CA 1.435 57.707 56.400 -0.214 0.000 0.804 265 E CB 0.016 29.598 29.700 -0.197 0.000 0.745 265 E HN 0.233 nan 8.360 nan 0.000 0.458 266 M N -0.364 119.072 119.600 -0.274 0.000 2.288 266 M HA 0.020 4.501 4.480 0.001 0.000 0.266 266 M C 2.284 178.465 176.300 -0.198 0.000 1.072 266 M CA 0.922 56.098 55.300 -0.208 0.000 1.132 266 M CB -0.572 31.964 32.600 -0.108 0.000 1.386 266 M HN 0.190 nan 8.290 nan 0.000 0.432 267 I N 0.037 120.420 120.570 -0.311 0.000 2.252 267 I HA -0.297 3.874 4.170 0.001 0.000 0.245 267 I C 2.299 178.257 176.117 -0.264 0.000 1.102 267 I CA 1.166 62.244 61.300 -0.371 0.000 1.385 267 I CB -0.346 37.221 38.000 -0.721 0.000 1.064 267 I HN 0.255 nan 8.210 nan 0.000 0.414 268 K N 0.510 120.716 120.400 -0.323 0.000 2.044 268 K HA -0.204 4.117 4.320 0.001 0.000 0.210 268 K C 1.951 178.428 176.600 -0.205 0.000 1.049 268 K CA 1.499 57.538 56.287 -0.413 0.000 0.927 268 K CB -0.188 32.105 32.500 -0.345 0.000 0.713 268 K HN 0.068 nan 8.250 nan 0.000 0.443 269 L N -0.370 120.780 121.223 -0.122 0.000 2.027 269 L HA -0.081 4.260 4.340 0.001 0.000 0.206 269 L C 0.503 177.386 176.870 0.021 0.000 1.074 269 L CA 1.293 56.112 54.840 -0.035 0.000 0.745 269 L CB 0.100 42.130 42.059 -0.049 0.000 0.898 269 L HN -0.104 nan 8.230 nan 0.000 0.433 270 V N -0.282 119.638 119.914 0.010 0.000 2.313 270 V HA 0.225 4.346 4.120 0.001 0.000 0.262 270 V C -1.695 174.458 176.094 0.098 0.000 1.011 270 V CA -0.846 61.498 62.300 0.074 0.000 0.858 270 V CB 0.757 32.623 31.823 0.072 0.000 1.104 270 V HN 0.063 nan 8.190 nan 0.000 0.456 271 P HA -0.157 nan 4.420 nan 0.000 0.217 271 P C 0.964 178.371 177.300 0.178 0.000 1.148 271 P CA 1.667 64.854 63.100 0.145 0.000 0.834 271 P CB 0.134 31.869 31.700 0.058 0.000 0.783 272 H N -3.285 115.943 119.070 0.262 0.000 2.551 272 H HA 0.116 4.672 4.556 0.001 0.000 0.271 272 H C 0.582 176.007 175.328 0.162 0.000 0.984 272 H CA -0.321 55.884 56.048 0.262 0.000 1.164 272 H CB -0.529 29.356 29.762 0.205 0.000 1.437 272 H HN -0.001 nan 8.280 nan 0.000 0.550 273 N N 1.640 120.453 118.700 0.190 0.000 2.416 273 N HA -0.086 4.655 4.740 0.001 0.000 0.265 273 N C 1.085 176.549 175.510 -0.076 0.000 1.195 273 N CA 0.225 53.303 53.050 0.047 0.000 0.943 273 N CB 0.664 39.167 38.487 0.027 0.000 1.115 273 N HN 0.405 nan 8.380 nan 0.000 0.481 274 E N 2.216 122.247 120.200 -0.283 0.000 2.204 274 E HA -0.126 4.225 4.350 0.001 0.000 0.194 274 E C 0.918 177.347 176.600 -0.286 0.000 0.989 274 E CA 0.699 56.780 56.400 -0.532 0.000 0.824 274 E CB 0.224 29.579 29.700 -0.575 0.000 0.756 274 E HN 0.638 nan 8.360 nan 0.000 0.477 275 S N 0.259 115.777 115.700 -0.304 0.000 2.370 275 S HA -0.182 4.289 4.470 0.001 0.000 0.226 275 S C 1.976 176.089 174.600 -0.812 0.000 1.033 275 S CA 1.074 58.981 58.200 -0.489 0.000 1.011 275 S CB -0.204 62.675 63.200 -0.535 0.000 0.852 275 S HN 0.488 nan 8.310 nan 0.000 0.457 276 A N 0.229 122.519 122.820 -0.883 0.000 1.930 276 A HA -0.092 4.229 4.320 0.001 0.000 0.217 276 A C 1.815 179.091 177.584 -0.512 0.000 1.175 276 A CA 1.170 52.621 52.037 -0.975 0.000 0.627 276 A CB -0.976 17.592 19.000 -0.719 0.000 0.815 276 A HN 0.669 nan 8.150 nan 0.000 0.443 277 W N 0.602 121.714 121.300 -0.313 0.000 2.358 277 W HA -0.136 4.525 4.660 0.001 0.000 0.303 277 W C 2.063 178.578 176.519 -0.008 0.000 1.208 277 W CA 1.209 58.483 57.345 -0.118 0.000 1.274 277 W CB -0.301 29.096 29.460 -0.105 0.000 1.138 277 W HN 0.326 nan 8.180 nan 0.000 0.515 278 N N -0.958 117.802 118.700 0.100 0.000 2.244 278 N HA -0.210 4.531 4.740 0.001 0.000 0.183 278 N C 1.366 176.912 175.510 0.060 0.000 1.016 278 N CA 1.309 54.398 53.050 0.065 0.000 0.866 278 N CB -1.082 37.398 38.487 -0.010 0.000 0.980 278 N HN 0.226 nan 8.380 nan 0.000 0.430 279 Y N 1.149 121.364 120.300 -0.141 0.000 2.220 279 Y HA -0.018 4.533 4.550 0.002 0.000 0.291 279 Y C 2.163 178.059 175.900 -0.006 0.000 1.129 279 Y CA 0.733 58.796 58.100 -0.062 0.000 1.161 279 Y CB -0.463 37.940 38.460 -0.095 0.000 0.997 279 Y HN -0.044 nan 8.280 nan 0.000 0.522 280 L N 1.036 122.234 121.223 -0.041 0.000 2.042 280 L HA -0.190 4.151 4.340 0.001 0.000 0.210 280 L C 2.471 179.390 176.870 0.082 0.000 1.076 280 L CA 2.134 56.936 54.840 -0.063 0.000 0.749 280 L CB -0.776 41.212 42.059 -0.118 0.000 0.893 280 L HN 0.220 nan 8.230 nan 0.000 0.432 281 K N -1.130 119.409 120.400 0.232 0.000 2.097 281 K HA -0.094 4.227 4.320 0.001 0.000 0.205 281 K C 1.964 178.525 176.600 -0.064 0.000 1.050 281 K CA 1.182 57.519 56.287 0.083 0.000 0.938 281 K CB -0.484 32.006 32.500 -0.018 0.000 0.718 281 K HN 0.470 nan 8.250 nan 0.000 0.442 282 G N 1.591 110.331 108.800 -0.100 0.000 2.422 282 G HA2 -0.177 3.784 3.960 0.001 0.000 0.218 282 G HA3 -0.177 3.784 3.960 0.001 0.000 0.218 282 G C 1.437 176.211 174.900 -0.211 0.000 1.140 282 G CA 0.998 46.014 45.100 -0.139 0.000 0.775 282 G HN 0.520 nan 8.290 nan 0.000 0.545 283 I N -2.847 117.510 120.570 -0.354 0.000 3.603 283 I HA 0.365 4.536 4.170 0.001 0.000 0.297 283 I C 1.811 177.741 176.117 -0.312 0.000 1.269 283 I CA 0.385 61.390 61.300 -0.491 0.000 1.361 283 I CB 0.099 37.626 38.000 -0.790 0.000 1.063 283 I HN 0.026 nan 8.210 nan 0.000 0.448 284 L N 0.934 122.023 121.223 -0.224 0.000 2.609 284 L HA 0.146 4.486 4.340 0.001 0.000 0.230 284 L C 2.546 179.384 176.870 -0.053 0.000 1.087 284 L CA 0.264 54.981 54.840 -0.205 0.000 0.874 284 L CB -0.129 41.763 42.059 -0.279 0.000 1.114 284 L HN 0.301 nan 8.230 nan 0.000 0.488 285 Q N -0.398 119.369 119.800 -0.054 0.000 2.311 285 Q HA -0.140 4.201 4.340 0.001 0.000 0.203 285 Q C 0.984 176.989 176.000 0.010 0.000 0.954 285 Q CA 1.046 56.837 55.803 -0.020 0.000 0.885 285 Q CB -0.067 28.635 28.738 -0.059 0.000 0.963 285 Q HN 0.256 nan 8.270 nan 0.000 0.471 286 D N 1.432 121.833 120.400 0.002 0.000 2.104 286 D HA -0.117 4.523 4.640 0.001 0.000 0.194 286 D C 1.764 178.096 176.300 0.052 0.000 0.994 286 D CA 1.074 55.087 54.000 0.021 0.000 0.830 286 D CB 0.107 40.915 40.800 0.013 0.000 0.959 286 D HN 0.217 nan 8.370 nan 0.000 0.452 287 R N -0.183 120.374 120.500 0.095 0.000 2.299 287 R HA 0.289 4.630 4.340 0.001 0.000 0.197 287 R C 0.874 177.246 176.300 0.119 0.000 0.971 287 R CA 0.553 56.725 56.100 0.120 0.000 1.030 287 R CB -0.192 30.224 30.300 0.192 0.000 0.932 287 R HN 0.167 nan 8.270 nan 0.000 0.477 288 G N 0.611 109.490 108.800 0.132 0.000 3.067 288 G HA2 -0.168 3.793 3.960 0.001 0.000 0.686 288 G HA3 -0.168 3.793 3.960 0.001 0.000 0.686 288 G C 0.283 175.309 174.900 0.211 0.000 1.119 288 G CA -0.715 44.454 45.100 0.115 0.000 0.790 288 G HN 0.130 nan 8.290 nan 0.000 0.605 289 L N 1.605 122.923 121.223 0.158 0.000 2.179 289 L HA -0.014 4.327 4.340 0.001 0.000 0.208 289 L C 3.031 180.041 176.870 0.232 0.000 1.096 289 L CA 1.791 56.759 54.840 0.214 0.000 0.779 289 L CB -0.358 41.764 42.059 0.104 0.000 0.922 289 L HN 0.861 nan 8.230 nan 0.000 0.443 290 S N -0.494 115.284 115.700 0.130 0.000 2.507 290 S HA -0.196 4.275 4.470 0.001 0.000 0.235 290 S C 1.963 176.587 174.600 0.041 0.000 0.988 290 S CA 0.506 58.758 58.200 0.087 0.000 0.944 290 S CB -0.429 62.801 63.200 0.051 0.000 0.762 290 S HN 0.373 nan 8.310 nan 0.000 0.526 291 R N 0.150 120.649 120.500 -0.001 0.000 2.280 291 R HA 0.028 4.369 4.340 0.001 0.000 0.207 291 R C -0.561 175.478 176.300 -0.434 0.000 1.043 291 R CA 0.647 56.603 56.100 -0.240 0.000 1.006 291 R CB -0.006 30.079 30.300 -0.359 0.000 0.885 291 R HN 0.535 nan 8.270 nan 0.000 0.467 292 Y N 0.216 120.533 120.300 0.029 0.000 2.919 292 Y HA 0.313 4.864 4.550 0.002 0.000 0.341 292 Y C -1.685 174.234 175.900 0.031 0.000 1.045 292 Y CA -2.606 55.511 58.100 0.029 0.000 1.218 292 Y CB 1.543 40.023 38.460 0.033 0.000 1.137 292 Y HN 0.049 nan 8.280 nan 0.000 0.577 293 P HA -0.075 nan 4.420 nan 0.000 0.225 293 P C 0.687 178.034 177.300 0.079 0.000 1.156 293 P CA 1.119 64.266 63.100 0.079 0.000 0.787 293 P CB 0.654 32.379 31.700 0.042 0.000 0.802 294 N N -0.196 118.555 118.700 0.084 0.000 2.396 294 N HA -0.065 4.676 4.740 0.001 0.000 0.180 294 N C 1.711 177.253 175.510 0.053 0.000 1.028 294 N CA 0.367 53.454 53.050 0.062 0.000 0.893 294 N CB -0.933 37.589 38.487 0.057 0.000 0.967 294 N HN 0.106 nan 8.380 nan 0.000 0.440 295 L N 0.691 121.959 121.223 0.075 0.000 1.994 295 L HA -0.065 4.276 4.340 0.001 0.000 0.208 295 L C 2.031 178.916 176.870 0.025 0.000 1.071 295 L CA 1.238 56.101 54.840 0.038 0.000 0.745 295 L CB -0.879 41.223 42.059 0.071 0.000 0.892 295 L HN 0.098 nan 8.230 nan 0.000 0.431 296 L N 0.198 121.453 121.223 0.053 0.000 2.013 296 L HA -0.269 4.072 4.340 0.001 0.000 0.212 296 L C 2.232 179.120 176.870 0.031 0.000 1.073 296 L CA 2.053 56.912 54.840 0.032 0.000 0.753 296 L CB -1.145 40.939 42.059 0.042 0.000 0.890 296 L HN 0.439 nan 8.230 nan 0.000 0.432 297 N N -0.595 118.129 118.700 0.040 0.000 2.142 297 N HA -0.179 4.562 4.740 0.001 0.000 0.186 297 N C 1.809 177.333 175.510 0.024 0.000 1.023 297 N CA 1.585 54.658 53.050 0.038 0.000 0.852 297 N CB -0.229 38.281 38.487 0.039 0.000 0.998 297 N HN 0.615 nan 8.380 nan 0.000 0.424 298 Q N 0.483 120.288 119.800 0.009 0.000 2.291 298 Q HA 0.059 4.399 4.340 0.001 0.000 0.205 298 Q C 2.063 178.053 176.000 -0.017 0.000 0.970 298 Q CA 0.556 56.353 55.803 -0.009 0.000 0.876 298 Q CB 0.077 28.797 28.738 -0.029 0.000 0.935 298 Q HN 0.376 nan 8.270 nan 0.000 0.455 299 L N -0.141 121.073 121.223 -0.016 0.000 2.179 299 L HA -0.098 4.243 4.340 0.001 0.000 0.208 299 L C 1.937 178.833 176.870 0.043 0.000 1.096 299 L CA 0.590 55.433 54.840 0.006 0.000 0.779 299 L CB -0.128 41.929 42.059 -0.002 0.000 0.922 299 L HN 0.246 nan 8.230 nan 0.000 0.443 300 L N -0.506 120.739 121.223 0.037 0.000 2.465 300 L HA -0.129 4.212 4.340 0.001 0.000 0.224 300 L C 1.756 178.654 176.870 0.047 0.000 1.145 300 L CA 0.420 55.288 54.840 0.047 0.000 0.834 300 L CB -0.340 41.752 42.059 0.055 0.000 0.944 300 L HN 0.206 nan 8.230 nan 0.000 0.451 301 D N 0.083 120.508 120.400 0.042 0.000 2.224 301 D HA -0.058 4.583 4.640 0.001 0.000 0.205 301 D C 2.029 178.373 176.300 0.073 0.000 0.965 301 D CA 1.081 55.108 54.000 0.046 0.000 0.852 301 D CB 0.167 40.988 40.800 0.034 0.000 0.947 301 D HN 0.307 nan 8.370 nan 0.000 0.494 302 L N 0.585 121.863 121.223 0.092 0.000 2.592 302 L HA 0.071 4.411 4.340 0.001 0.000 0.227 302 L C 2.130 179.076 176.870 0.127 0.000 1.127 302 L CA -0.019 54.919 54.840 0.164 0.000 0.884 302 L CB -0.041 42.120 42.059 0.170 0.000 1.065 302 L HN -0.136 nan 8.230 nan 0.000 0.457 303 Q N 1.007 120.853 119.800 0.077 0.000 2.133 303 Q HA -0.186 4.154 4.340 0.001 0.000 0.208 303 Q C -0.231 175.786 176.000 0.029 0.000 0.991 303 Q CA 2.004 57.835 55.803 0.047 0.000 0.867 303 Q CB -0.960 27.799 28.738 0.035 0.000 0.911 303 Q HN 0.504 nan 8.270 nan 0.000 0.417 304 P HA 0.011 nan 4.420 nan 0.000 0.216 304 P C 1.357 178.636 177.300 -0.035 0.000 1.151 304 P CA 1.480 64.578 63.100 -0.004 0.000 0.863 304 P CB -0.104 31.593 31.700 -0.005 0.000 0.790 305 S N -1.452 114.206 115.700 -0.070 0.000 2.458 305 S HA -0.022 4.449 4.470 0.001 0.000 0.223 305 S C 0.853 175.213 174.600 -0.400 0.000 1.019 305 S CA 0.392 58.450 58.200 -0.238 0.000 0.937 305 S CB -1.171 61.843 63.200 -0.310 0.000 0.788 305 S HN 0.229 nan 8.310 nan 0.000 0.511 306 H N 0.974 120.059 119.070 0.025 0.000 2.587 306 H HA 0.530 5.087 4.556 0.001 0.000 0.245 306 H C -0.264 175.069 175.328 0.007 0.000 1.238 306 H CA -0.321 55.741 56.048 0.024 0.000 0.963 306 H CB 0.420 30.203 29.762 0.035 0.000 1.904 306 H HN 0.236 nan 8.280 nan 0.000 0.584 307 S N 1.688 117.424 115.700 0.060 0.000 2.572 307 S HA 0.400 4.871 4.470 0.001 0.000 0.279 307 S C 0.312 174.876 174.600 -0.061 0.000 1.341 307 S CA -0.057 58.151 58.200 0.013 0.000 1.043 307 S CB 0.292 63.497 63.200 0.010 0.000 0.887 307 S HN 0.601 nan 8.310 nan 0.000 0.516 308 S N 3.300 118.929 115.700 -0.119 0.000 2.565 308 S HA 0.522 4.993 4.470 0.001 0.000 0.269 308 S C -2.812 171.653 174.600 -0.226 0.000 1.153 308 S CA -1.114 56.982 58.200 -0.173 0.000 0.835 308 S CB 1.280 64.286 63.200 -0.323 0.000 1.122 308 S HN 0.390 nan 8.310 nan 0.000 0.462 309 P HA 0.025 nan 4.420 nan 0.000 0.222 309 P C 0.520 177.532 177.300 -0.479 0.000 1.147 309 P CA 1.083 63.953 63.100 -0.382 0.000 0.790 309 P CB -0.248 31.184 31.700 -0.446 0.000 0.780 310 Y N -1.471 118.592 120.300 -0.396 0.000 2.420 310 Y HA 0.029 4.580 4.550 0.001 0.000 0.292 310 Y C 2.309 177.684 175.900 -0.875 0.000 1.119 310 Y CA 0.218 57.949 58.100 -0.615 0.000 1.229 310 Y CB -0.826 37.053 38.460 -0.968 0.000 1.026 310 Y HN -0.127 nan 8.280 nan 0.000 0.554 311 L N -0.200 120.515 121.223 -0.846 0.000 2.056 311 L HA -0.180 4.161 4.340 0.001 0.000 0.207 311 L C 1.945 178.698 176.870 -0.195 0.000 1.078 311 L CA 1.104 55.575 54.840 -0.615 0.000 0.749 311 L CB -0.246 41.639 42.059 -0.290 0.000 0.901 311 L HN 0.162 nan 8.230 nan 0.000 0.433 312 I N 0.273 120.722 120.570 -0.203 0.000 2.286 312 I HA -0.223 3.948 4.170 0.001 0.000 0.248 312 I C 2.763 178.792 176.117 -0.145 0.000 1.115 312 I CA 1.402 62.606 61.300 -0.160 0.000 1.392 312 I CB -1.858 36.008 38.000 -0.224 0.000 1.065 312 I HN 0.323 nan 8.210 nan 0.000 0.418 313 A N 0.446 123.198 122.820 -0.114 0.000 1.930 313 A HA -0.201 4.120 4.320 0.001 0.000 0.217 313 A C 2.307 179.985 177.584 0.156 0.000 1.175 313 A CA 1.029 53.108 52.037 0.071 0.000 0.627 313 A CB -0.970 18.215 19.000 0.309 0.000 0.815 313 A HN 0.336 nan 8.150 nan 0.000 0.443 314 F N 0.418 120.372 119.950 0.007 0.000 2.146 314 F HA -0.114 4.413 4.527 0.002 0.000 0.298 314 F C 1.997 177.783 175.800 -0.022 0.000 1.096 314 F CA 1.484 59.522 58.000 0.063 0.000 1.275 314 F CB -0.086 39.015 39.000 0.168 0.000 1.008 314 F HN 0.123 nan 8.300 nan 0.000 0.480 315 L N -0.852 120.456 121.223 0.142 0.000 2.079 315 L HA -0.243 4.098 4.340 0.001 0.000 0.210 315 L C 2.234 178.940 176.870 -0.273 0.000 1.081 315 L CA 0.803 55.550 54.840 -0.155 0.000 0.752 315 L CB -0.868 41.099 42.059 -0.153 0.000 0.896 315 L HN 0.002 nan 8.230 nan 0.000 0.433 316 V N -0.497 119.403 119.914 -0.023 0.000 2.427 316 V HA -0.264 3.857 4.120 0.001 0.000 0.248 316 V C 2.070 178.217 176.094 0.088 0.000 1.051 316 V CA 1.735 64.098 62.300 0.106 0.000 1.048 316 V CB -0.505 31.401 31.823 0.139 0.000 0.666 316 V HN 0.447 nan 8.190 nan 0.000 0.456 317 D N 0.015 120.427 120.400 0.019 0.000 2.144 317 D HA -0.069 4.572 4.640 0.001 0.000 0.200 317 D C 2.120 178.389 176.300 -0.051 0.000 0.978 317 D CA 1.230 55.206 54.000 -0.039 0.000 0.833 317 D CB 0.043 40.718 40.800 -0.208 0.000 0.961 317 D HN 0.406 nan 8.370 nan 0.000 0.470 318 I N 0.129 120.650 120.570 -0.081 0.000 2.202 318 I HA -0.271 3.900 4.170 0.001 0.000 0.242 318 I C 2.240 178.355 176.117 -0.002 0.000 1.091 318 I CA 1.003 62.272 61.300 -0.051 0.000 1.368 318 I CB -0.400 37.550 38.000 -0.082 0.000 1.058 318 I HN 0.029 nan 8.210 nan 0.000 0.410 319 Y N 0.734 121.062 120.300 0.047 0.000 2.274 319 Y HA -0.262 4.289 4.550 0.002 0.000 0.290 319 Y C 2.673 178.563 175.900 -0.017 0.000 1.145 319 Y CA 0.923 59.030 58.100 0.012 0.000 1.203 319 Y CB -0.203 38.265 38.460 0.012 0.000 0.984 319 Y HN 0.216 nan 8.280 nan 0.000 0.533 320 E N 0.586 120.876 120.200 0.149 0.000 2.051 320 E HA -0.266 4.085 4.350 0.001 0.000 0.192 320 E C 1.634 178.256 176.600 0.036 0.000 0.991 320 E CA 1.622 58.075 56.400 0.089 0.000 0.799 320 E CB -0.073 29.684 29.700 0.095 0.000 0.748 320 E HN 0.341 nan 8.360 nan 0.000 0.449 321 D N -0.602 119.821 120.400 0.039 0.000 2.194 321 D HA -0.089 4.552 4.640 0.001 0.000 0.204 321 D C 1.937 178.244 176.300 0.010 0.000 0.964 321 D CA 0.853 54.870 54.000 0.027 0.000 0.846 321 D CB 0.063 40.885 40.800 0.037 0.000 0.962 321 D HN 0.190 nan 8.370 nan 0.000 0.490 322 M N -0.479 119.138 119.600 0.028 0.000 2.117 322 M HA -0.112 4.369 4.480 0.001 0.000 0.262 322 M C 2.004 178.266 176.300 -0.062 0.000 1.065 322 M CA 1.099 56.411 55.300 0.019 0.000 1.114 322 M CB -0.113 32.541 32.600 0.090 0.000 1.361 322 M HN 0.086 nan 8.290 nan 0.000 0.408 323 L N -0.758 120.371 121.223 -0.156 0.000 2.376 323 L HA -0.142 4.199 4.340 0.001 0.000 0.219 323 L C 2.144 178.732 176.870 -0.470 0.000 1.133 323 L CA 0.663 55.251 54.840 -0.419 0.000 0.816 323 L CB -0.286 41.339 42.059 -0.724 0.000 0.933 323 L HN 0.235 nan 8.230 nan 0.000 0.449 324 E N 0.108 120.187 120.200 -0.201 0.000 2.122 324 E HA -0.031 4.320 4.350 0.001 0.000 0.190 324 E C 0.681 177.280 176.600 -0.002 0.000 0.977 324 E CA 0.518 56.905 56.400 -0.020 0.000 0.820 324 E CB 0.330 30.055 29.700 0.042 0.000 0.770 324 E HN 0.273 nan 8.360 nan 0.000 0.462 325 N N 1.999 120.688 118.700 -0.019 0.000 2.994 325 N HA 0.043 4.784 4.740 0.001 0.000 0.306 325 N C -0.917 174.585 175.510 -0.014 0.000 1.348 325 N CA -0.073 52.973 53.050 -0.006 0.000 1.109 325 N CB 0.512 38.998 38.487 -0.001 0.000 1.415 325 N HN 0.113 nan 8.380 nan 0.000 0.529 326 Q N 0.307 120.097 119.800 -0.018 0.000 3.180 326 Q HA -0.224 4.117 4.340 0.001 0.000 0.201 326 Q C 0.022 176.012 176.000 -0.017 0.000 1.677 326 Q CA 0.914 56.706 55.803 -0.018 0.000 0.431 326 Q CB -0.114 28.623 28.738 -0.002 0.000 0.921 326 Q HN 0.727 nan 8.270 nan 0.000 0.437 327 C N 0.603 119.891 119.300 -0.021 0.000 3.321 327 C HA 0.682 5.142 4.460 0.001 0.000 0.363 327 C C -0.857 174.127 174.990 -0.010 0.000 1.705 327 C CA -1.166 57.846 59.018 -0.010 0.000 1.298 327 C CB 1.236 28.976 27.740 -0.001 0.000 2.086 327 C HN 0.738 nan 8.230 nan 0.000 0.438 328 D N 2.110 122.508 120.400 -0.003 0.000 2.424 328 D HA 0.223 4.864 4.640 0.001 0.000 0.244 328 D C -0.140 176.154 176.300 -0.011 0.000 1.134 328 D CA 1.142 55.140 54.000 -0.004 0.000 0.881 328 D CB -0.050 40.751 40.800 0.003 0.000 1.191 328 D HN 0.629 nan 8.370 nan 0.000 0.445 329 N N 2.000 120.691 118.700 -0.016 0.000 2.648 329 N HA -0.211 4.529 4.740 0.001 0.000 0.265 329 N C -0.047 175.441 175.510 -0.037 0.000 1.100 329 N CA 0.289 53.324 53.050 -0.026 0.000 0.715 329 N CB -0.532 37.937 38.487 -0.030 0.000 0.881 329 N HN 0.529 nan 8.380 nan 0.000 0.548 330 K N 0.704 121.086 120.400 -0.029 0.000 3.025 330 K HA 0.030 4.351 4.320 0.001 0.000 0.260 330 K C 1.052 177.634 176.600 -0.030 0.000 1.023 330 K CA 0.497 56.763 56.287 -0.034 0.000 1.194 330 K CB 0.229 32.717 32.500 -0.021 0.000 1.094 330 K HN 0.481 nan 8.250 nan 0.000 0.460 331 E N -1.060 119.115 120.200 -0.041 0.000 2.629 331 E HA -0.098 4.253 4.350 0.001 0.000 0.196 331 E C 0.586 177.150 176.600 -0.061 0.000 0.977 331 E CA 0.208 56.585 56.400 -0.039 0.000 1.663 331 E CB 0.160 29.845 29.700 -0.025 0.000 2.258 331 E HN 0.247 nan 8.360 nan 0.000 1.079 332 D N 0.784 121.142 120.400 -0.069 0.000 2.149 332 D HA -0.088 4.553 4.640 0.001 0.000 0.201 332 D C 1.849 178.057 176.300 -0.153 0.000 0.972 332 D CA 0.986 54.933 54.000 -0.089 0.000 0.835 332 D CB 0.106 40.864 40.800 -0.069 0.000 0.966 332 D HN 0.162 nan 8.370 nan 0.000 0.476 333 I N 0.545 121.011 120.570 -0.173 0.000 2.315 333 I HA -0.126 4.045 4.170 0.001 0.000 0.248 333 I C 2.364 178.287 176.117 -0.324 0.000 1.117 333 I CA 0.513 61.627 61.300 -0.310 0.000 1.404 333 I CB -1.056 36.826 38.000 -0.197 0.000 1.071 333 I HN 0.204 nan 8.210 nan 0.000 0.419 334 L N 1.520 122.642 121.223 -0.167 0.000 2.017 334 L HA -0.202 4.139 4.340 0.001 0.000 0.208 334 L C 2.214 179.017 176.870 -0.113 0.000 1.073 334 L CA 1.890 56.669 54.840 -0.102 0.000 0.745 334 L CB -0.730 41.308 42.059 -0.035 0.000 0.894 334 L HN 0.193 nan 8.230 nan 0.000 0.432 335 N N 0.031 118.663 118.700 -0.114 0.000 2.149 335 N HA -0.211 4.530 4.740 0.001 0.000 0.188 335 N C 1.818 177.253 175.510 -0.126 0.000 1.019 335 N CA 1.463 54.455 53.050 -0.097 0.000 0.857 335 N CB -0.224 38.215 38.487 -0.080 0.000 0.997 335 N HN 0.435 nan 8.380 nan 0.000 0.426 336 K N 0.665 120.936 120.400 -0.215 0.000 2.063 336 K HA -0.044 4.277 4.320 0.001 0.000 0.208 336 K C 2.026 178.523 176.600 -0.171 0.000 1.048 336 K CA 1.384 57.518 56.287 -0.255 0.000 0.928 336 K CB -0.071 32.109 32.500 -0.534 0.000 0.713 336 K HN 0.149 nan 8.250 nan 0.000 0.442 337 A N 0.879 123.588 122.820 -0.185 0.000 1.898 337 A HA -0.056 4.265 4.320 0.001 0.000 0.214 337 A C 2.051 179.640 177.584 0.008 0.000 1.183 337 A CA 0.953 53.005 52.037 0.026 0.000 0.622 337 A CB -0.479 18.569 19.000 0.081 0.000 0.824 337 A HN 0.142 nan 8.150 nan 0.000 0.444 338 L N -0.460 120.749 121.223 -0.023 0.000 2.141 338 L HA -0.181 4.160 4.340 0.001 0.000 0.209 338 L C 2.621 179.470 176.870 -0.035 0.000 1.094 338 L CA 1.669 56.497 54.840 -0.020 0.000 0.763 338 L CB -0.485 41.559 42.059 -0.024 0.000 0.908 338 L HN 0.610 nan 8.230 nan 0.000 0.437 339 E N 0.962 121.135 120.200 -0.044 0.000 2.051 339 E HA -0.225 4.126 4.350 0.001 0.000 0.192 339 E C 2.316 178.878 176.600 -0.063 0.000 0.991 339 E CA 1.238 57.610 56.400 -0.048 0.000 0.799 339 E CB -0.034 29.638 29.700 -0.046 0.000 0.748 339 E HN 0.493 nan 8.360 nan 0.000 0.449 340 L N 0.315 121.502 121.223 -0.061 0.000 2.156 340 L HA -0.163 4.178 4.340 0.001 0.000 0.208 340 L C 2.778 179.516 176.870 -0.219 0.000 1.095 340 L CA 0.547 55.321 54.840 -0.109 0.000 0.770 340 L CB -0.278 41.749 42.059 -0.052 0.000 0.914 340 L HN 0.360 nan 8.230 nan 0.000 0.439 341 C N -0.164 119.036 119.300 -0.167 0.000 2.425 341 C HA -0.157 4.304 4.460 0.001 0.000 0.277 341 C C 2.777 177.677 174.990 -0.149 0.000 1.280 341 C CA 0.934 59.840 59.018 -0.187 0.000 1.744 341 C CB -0.453 27.285 27.740 -0.003 0.000 1.989 341 C HN 0.500 nan 8.230 nan 0.000 0.491 342 E N 0.931 121.076 120.200 -0.091 0.000 2.112 342 E HA -0.032 4.319 4.350 0.001 0.000 0.190 342 E C 1.876 178.424 176.600 -0.086 0.000 0.979 342 E CA 0.957 57.322 56.400 -0.058 0.000 0.814 342 E CB -0.339 29.339 29.700 -0.036 0.000 0.762 342 E HN 0.578 nan 8.360 nan 0.000 0.460 343 I N 0.216 120.716 120.570 -0.118 0.000 2.264 343 I HA -0.293 3.878 4.170 0.001 0.000 0.248 343 I C 2.083 178.098 176.117 -0.171 0.000 1.111 343 I CA 0.888 62.114 61.300 -0.124 0.000 1.382 343 I CB -0.227 37.699 38.000 -0.122 0.000 1.060 343 I HN 0.166 nan 8.210 nan 0.000 0.418 344 L N 0.370 121.414 121.223 -0.298 0.000 2.023 344 L HA -0.119 4.222 4.340 0.001 0.000 0.205 344 L C 2.759 179.519 176.870 -0.183 0.000 1.073 344 L CA 1.309 55.896 54.840 -0.422 0.000 0.745 344 L CB -0.654 40.745 42.059 -1.101 0.000 0.900 344 L HN 0.178 nan 8.230 nan 0.000 0.435 345 A N -1.028 121.745 122.820 -0.079 0.000 2.121 345 A HA -0.119 4.202 4.320 0.001 0.000 0.218 345 A C 2.172 179.789 177.584 0.056 0.000 1.154 345 A CA 1.370 53.473 52.037 0.110 0.000 0.679 345 A CB -0.099 18.997 19.000 0.159 0.000 0.795 345 A HN 0.215 nan 8.150 nan 0.000 0.458 346 K N -1.857 118.543 120.400 0.001 0.000 2.435 346 K HA 0.174 4.495 4.320 0.001 0.000 0.199 346 K C 1.332 177.924 176.600 -0.013 0.000 1.153 346 K CA 0.813 57.100 56.287 -0.000 0.000 0.974 346 K CB 0.769 33.264 32.500 -0.007 0.000 0.997 346 K HN 0.683 nan 8.250 nan 0.000 0.547 347 E N 0.117 120.296 120.200 -0.035 0.000 3.441 347 E HA 0.063 4.414 4.350 0.001 0.000 0.195 347 E C 1.091 177.663 176.600 -0.047 0.000 1.172 347 E CA -0.085 56.292 56.400 -0.038 0.000 1.457 347 E CB 0.697 30.370 29.700 -0.045 0.000 1.388 347 E HN -0.180 nan 8.360 nan 0.000 0.551 348 K N 0.470 120.822 120.400 -0.080 0.000 2.305 348 K HA 0.014 4.335 4.320 0.001 0.000 0.199 348 K C -0.004 176.545 176.600 -0.084 0.000 1.047 348 K CA 0.791 57.023 56.287 -0.092 0.000 0.976 348 K CB 0.255 32.674 32.500 -0.134 0.000 0.765 348 K HN 0.044 nan 8.250 nan 0.000 0.474 349 D N 0.188 120.555 120.400 -0.055 0.000 2.968 349 D HA 0.023 4.664 4.640 0.001 0.000 0.301 349 D C 0.607 176.985 176.300 0.129 0.000 1.226 349 D CA 0.020 54.040 54.000 0.033 0.000 0.746 349 D CB 0.387 41.240 40.800 0.088 0.000 1.278 349 D HN 0.037 nan 8.370 nan 0.000 0.544 350 T N -1.660 112.939 114.554 0.074 0.000 2.995 350 T HA -0.117 4.234 4.350 0.001 0.000 0.269 350 T C 1.970 176.730 174.700 0.099 0.000 1.091 350 T CA 0.300 62.453 62.100 0.088 0.000 1.128 350 T CB -0.082 68.812 68.868 0.045 0.000 0.891 350 T HN 0.250 nan 8.240 nan 0.000 0.492 351 I N 1.144 121.763 120.570 0.082 0.000 2.454 351 I HA 0.038 4.209 4.170 0.001 0.000 0.254 351 I C 1.959 178.118 176.117 0.069 0.000 1.156 351 I CA 1.057 62.392 61.300 0.059 0.000 1.433 351 I CB -0.198 37.825 38.000 0.037 0.000 1.082 351 I HN 0.083 nan 8.210 nan 0.000 0.432 352 R N 0.131 120.711 120.500 0.132 0.000 2.609 352 R HA 0.093 4.434 4.340 0.001 0.000 0.326 352 R C 1.770 178.190 176.300 0.201 0.000 1.090 352 R CA -0.047 56.117 56.100 0.107 0.000 1.072 352 R CB 0.061 30.378 30.300 0.029 0.000 1.330 352 R HN 0.413 nan 8.270 nan 0.000 0.572 353 K N 0.140 120.656 120.400 0.193 0.000 2.103 353 K HA -0.154 4.166 4.320 0.001 0.000 0.207 353 K C 0.939 177.636 176.600 0.160 0.000 1.048 353 K CA 1.178 57.585 56.287 0.200 0.000 0.930 353 K CB 0.127 32.701 32.500 0.124 0.000 0.716 353 K HN 0.021 nan 8.250 nan 0.000 0.444 354 E N 0.323 120.585 120.200 0.104 0.000 2.208 354 E HA -0.155 4.196 4.350 0.001 0.000 0.193 354 E C 1.806 178.459 176.600 0.090 0.000 0.988 354 E CA 0.912 57.360 56.400 0.080 0.000 0.828 354 E CB -0.248 29.476 29.700 0.041 0.000 0.763 354 E HN 0.506 nan 8.360 nan 0.000 0.478 355 Y N -0.812 119.433 120.300 -0.092 0.000 2.243 355 Y HA -0.122 4.429 4.550 0.001 0.000 0.293 355 Y C 1.830 177.671 175.900 -0.097 0.000 1.124 355 Y CA 1.216 59.193 58.100 -0.205 0.000 1.159 355 Y CB -0.450 37.730 38.460 -0.466 0.000 1.008 355 Y HN -0.018 nan 8.280 nan 0.000 0.527 356 W N 0.409 121.720 121.300 0.019 0.000 2.584 356 W HA 0.020 4.681 4.660 0.001 0.000 0.264 356 W C 2.193 178.673 176.519 -0.065 0.000 1.264 356 W CA 0.355 57.658 57.345 -0.070 0.000 1.306 356 W CB 0.058 29.532 29.460 0.023 0.000 1.110 356 W HN -0.169 nan 8.180 nan 0.000 0.606 357 R N -0.920 119.698 120.500 0.195 0.000 2.240 357 R HA -0.083 4.257 4.340 0.001 0.000 0.203 357 R C 1.767 178.112 176.300 0.075 0.000 1.011 357 R CA 0.808 56.977 56.100 0.115 0.000 1.007 357 R CB -0.396 29.963 30.300 0.099 0.000 0.911 357 R HN 0.319 nan 8.270 nan 0.000 0.468 358 Y N 1.005 121.256 120.300 -0.080 0.000 2.243 358 Y HA -0.071 4.480 4.550 0.001 0.000 0.293 358 Y C 1.944 177.759 175.900 -0.142 0.000 1.124 358 Y CA 0.989 59.019 58.100 -0.116 0.000 1.159 358 Y CB 0.076 38.447 38.460 -0.149 0.000 1.008 358 Y HN -0.176 nan 8.280 nan 0.000 0.527 359 I N 0.734 121.178 120.570 -0.211 0.000 2.179 359 I HA -0.228 3.943 4.170 0.001 0.000 0.242 359 I C 2.635 178.666 176.117 -0.142 0.000 1.088 359 I CA 1.715 62.878 61.300 -0.228 0.000 1.357 359 I CB -1.926 36.021 38.000 -0.089 0.000 1.051 359 I HN 0.449 nan 8.210 nan 0.000 0.409 360 G N 0.439 109.209 108.800 -0.049 0.000 2.440 360 G HA2 -0.257 3.704 3.960 0.001 0.000 0.218 360 G HA3 -0.257 3.704 3.960 0.001 0.000 0.218 360 G C 1.912 176.762 174.900 -0.084 0.000 1.154 360 G CA 0.413 45.493 45.100 -0.033 0.000 0.767 360 G HN 0.309 nan 8.290 nan 0.000 0.552 361 R N 0.017 120.439 120.500 -0.130 0.000 2.276 361 R HA 0.151 4.492 4.340 0.001 0.000 0.203 361 R C 2.643 178.806 176.300 -0.228 0.000 1.017 361 R CA 0.757 56.769 56.100 -0.147 0.000 1.010 361 R CB 0.071 30.302 30.300 -0.114 0.000 0.900 361 R HN 0.290 nan 8.270 nan 0.000 0.469 362 S N 0.228 115.725 115.700 -0.338 0.000 2.421 362 S HA 0.101 4.572 4.470 0.001 0.000 0.224 362 S C 1.643 176.116 174.600 -0.212 0.000 1.035 362 S CA 0.454 58.447 58.200 -0.346 0.000 0.953 362 S CB 0.183 63.075 63.200 -0.513 0.000 0.810 362 S HN 0.195 nan 8.310 nan 0.000 0.497 363 L N 1.168 122.314 121.223 -0.128 0.000 2.156 363 L HA -0.003 4.338 4.340 0.001 0.000 0.208 363 L C 2.580 179.425 176.870 -0.042 0.000 1.095 363 L CA 0.832 55.663 54.840 -0.015 0.000 0.770 363 L CB -0.291 41.808 42.059 0.068 0.000 0.914 363 L HN 0.240 nan 8.230 nan 0.000 0.439 364 Q N -0.792 118.968 119.800 -0.067 0.000 2.311 364 Q HA -0.103 4.238 4.340 0.001 0.000 0.203 364 Q C 2.357 178.304 176.000 -0.089 0.000 0.954 364 Q CA 1.099 56.867 55.803 -0.058 0.000 0.885 364 Q CB 0.130 28.838 28.738 -0.050 0.000 0.963 364 Q HN 0.342 nan 8.270 nan 0.000 0.471 365 S N 0.607 116.229 115.700 -0.130 0.000 2.522 365 S HA -0.059 4.412 4.470 0.001 0.000 0.227 365 S C 1.386 175.883 174.600 -0.171 0.000 0.986 365 S CA 0.973 59.092 58.200 -0.135 0.000 0.929 365 S CB 0.164 63.277 63.200 -0.144 0.000 0.769 365 S HN 0.487 nan 8.310 nan 0.000 0.529 366 K N -1.953 118.287 120.400 -0.267 0.000 2.589 366 K HA 0.218 4.539 4.320 0.001 0.000 0.218 366 K C 0.349 176.710 176.600 -0.397 0.000 1.468 366 K CA -0.272 55.788 56.287 -0.378 0.000 1.002 366 K CB -0.058 32.125 32.500 -0.528 0.000 1.200 366 K HN 0.254 nan 8.250 nan 0.000 0.614 367 H N 1.553 120.605 119.070 -0.029 0.000 2.923 367 H HA 0.211 4.768 4.556 0.001 0.000 0.268 367 H C 0.238 175.550 175.328 -0.027 0.000 1.148 367 H CA 0.038 56.072 56.048 -0.024 0.000 1.146 367 H CB 0.868 30.618 29.762 -0.020 0.000 1.607 367 H HN 0.268 nan 8.280 nan 0.000 0.566 368 S N 1.268 116.995 115.700 0.045 0.000 2.600 368 S HA 0.049 4.520 4.470 0.001 0.000 0.265 368 S C 1.633 176.243 174.600 0.016 0.000 1.325 368 S CA -0.578 57.633 58.200 0.018 0.000 1.002 368 S CB 1.607 64.802 63.200 -0.007 0.000 0.921 368 S HN 0.552 nan 8.310 nan 0.000 0.554 369 R N 0.641 121.145 120.500 0.006 0.000 2.189 369 R HA 0.008 4.349 4.340 0.001 0.000 0.223 369 R C 0.779 177.079 176.300 -0.000 0.000 1.092 369 R CA 1.284 57.386 56.100 0.004 0.000 0.989 369 R CB -0.417 29.881 30.300 -0.003 0.000 0.876 369 R HN 0.686 nan 8.270 nan 0.000 0.457 370 E N 0.862 121.059 120.200 -0.005 0.000 2.465 370 E HA 0.111 4.462 4.350 0.001 0.000 0.191 370 E C 0.967 177.559 176.600 -0.013 0.000 1.053 370 E CA 0.097 56.491 56.400 -0.009 0.000 0.869 370 E CB 0.582 30.275 29.700 -0.012 0.000 0.977 370 E HN 0.296 nan 8.360 nan 0.000 0.483 371 S N 1.998 117.690 115.700 -0.013 0.000 2.338 371 S HA -0.154 4.317 4.470 0.001 0.000 0.218 371 S C 1.545 176.132 174.600 -0.021 0.000 1.032 371 S CA 1.812 59.997 58.200 -0.025 0.000 0.999 371 S CB -0.157 63.022 63.200 -0.034 0.000 0.905 371 S HN 0.471 nan 8.310 nan 0.000 0.439 372 D N 0.307 120.701 120.400 -0.010 0.000 2.349 372 D HA 0.081 4.722 4.640 0.001 0.000 0.215 372 D C 0.237 176.533 176.300 -0.007 0.000 1.016 372 D CA 0.083 54.078 54.000 -0.008 0.000 0.870 372 D CB -0.332 40.468 40.800 0.000 0.000 0.917 372 D HN 0.305 nan 8.370 nan 0.000 0.524 373 I N 1.742 122.308 120.570 -0.007 0.000 2.533 373 I HA 0.148 4.318 4.170 0.001 0.000 0.284 373 I C -1.664 174.448 176.117 -0.008 0.000 1.109 373 I CA -1.850 59.446 61.300 -0.006 0.000 1.412 373 I CB 0.418 38.415 38.000 -0.006 0.000 1.396 373 I HN -0.126 nan 8.210 nan 0.000 0.543 374 P HA 0.003 nan 4.420 nan 0.000 0.270 374 P C 0.396 177.692 177.300 -0.008 0.000 1.227 374 P CA -0.142 62.954 63.100 -0.007 0.000 0.788 374 P CB 0.682 32.379 31.700 -0.006 0.000 0.926 375 A N 1.143 123.958 122.820 -0.008 0.000 1.930 375 A HA -0.148 4.173 4.320 0.001 0.000 0.217 375 A C 2.073 179.653 177.584 -0.007 0.000 1.175 375 A CA 2.005 54.037 52.037 -0.008 0.000 0.627 375 A CB -1.592 17.404 19.000 -0.008 0.000 0.815 375 A HN 0.610 nan 8.150 nan 0.000 0.443 376 S N -0.634 115.063 115.700 -0.006 0.000 2.481 376 S HA 0.074 4.545 4.470 0.001 0.000 0.231 376 S C 0.920 175.517 174.600 -0.005 0.000 0.996 376 S CA 0.521 58.718 58.200 -0.005 0.000 0.942 376 S CB -0.943 62.255 63.200 -0.004 0.000 0.768 376 S HN 0.188 nan 8.310 nan 0.000 0.520 377 V N 0.000 119.911 119.914 -0.005 0.000 2.409 377 V HA 0.000 4.121 4.120 0.001 0.000 0.244 377 V CA 0.000 62.297 62.300 -0.005 0.000 1.235 377 V CB 0.000 31.820 31.823 -0.005 0.000 1.184 377 V HN 0.000 nan 8.190 nan 0.000 0.556