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 1tnz_1_K 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 SKHS 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 0.000 175.809 175.800 0.014 0.000 0.967 55 F CA 0.000 58.003 58.000 0.005 0.000 1.383 55 F CB 0.000 39.002 39.000 0.004 0.000 1.145 56 L N 2.537 123.919 121.223 0.265 0.000 2.623 56 L HA 0.324 4.665 4.340 0.001 0.000 0.281 56 L C 0.601 177.590 176.870 0.199 0.000 1.150 56 L CA 0.266 55.203 54.840 0.163 0.000 0.965 56 L CB -0.503 41.600 42.059 0.074 0.000 1.303 56 L HN 0.321 nan 8.230 nan 0.000 0.467 57 S N 3.384 119.175 115.700 0.150 0.000 2.558 57 S HA -0.001 4.470 4.470 0.001 0.000 0.291 57 S C 1.520 176.163 174.600 0.073 0.000 1.306 57 S CA -0.239 58.018 58.200 0.095 0.000 1.056 57 S CB 0.362 63.594 63.200 0.055 0.000 0.836 57 S HN 0.700 nan 8.310 nan 0.000 0.504 58 L N 2.885 124.046 121.223 -0.104 0.000 2.275 58 L HA -0.029 4.312 4.340 0.001 0.000 0.215 58 L C 1.199 177.825 176.870 -0.406 0.000 1.119 58 L CA 1.015 55.562 54.840 -0.487 0.000 0.790 58 L CB -0.116 41.723 42.059 -0.368 0.000 0.919 58 L HN 0.653 nan 8.230 nan 0.000 0.443 59 D N -1.412 118.895 120.400 -0.154 0.000 2.363 59 D HA 0.035 4.675 4.640 0.001 0.000 0.214 59 D C 0.809 177.101 176.300 -0.014 0.000 1.093 59 D CA 0.150 54.100 54.000 -0.083 0.000 0.837 59 D CB 0.452 41.224 40.800 -0.047 0.000 0.948 59 D HN 0.033 nan 8.370 nan 0.000 0.507 60 S N 2.078 117.797 115.700 0.031 0.000 2.572 60 S HA 0.093 4.564 4.470 0.001 0.000 0.279 60 S C -0.969 173.682 174.600 0.085 0.000 1.341 60 S CA -1.022 57.222 58.200 0.073 0.000 1.043 60 S CB 1.456 64.723 63.200 0.112 0.000 0.887 60 S HN -0.065 nan 8.310 nan 0.000 0.516 61 P HA -0.059 nan 4.420 nan 0.000 0.218 61 P C 0.928 178.262 177.300 0.056 0.000 1.149 61 P CA 1.338 64.468 63.100 0.049 0.000 0.817 61 P CB -0.440 31.278 31.700 0.029 0.000 0.785 62 T N -5.148 109.437 114.554 0.051 0.000 3.206 62 T HA 0.072 4.423 4.350 0.001 0.000 0.253 62 T C 0.423 175.137 174.700 0.024 0.000 1.042 62 T CA -0.795 61.319 62.100 0.024 0.000 0.931 62 T CB -1.354 67.510 68.868 -0.007 0.000 1.029 62 T HN -0.022 nan 8.240 nan 0.000 0.564 63 Y N 1.860 122.142 120.300 -0.031 0.000 2.702 63 Y HA 0.380 4.931 4.550 0.001 0.000 0.336 63 Y C -0.546 175.320 175.900 -0.057 0.000 1.235 63 Y CA -0.184 57.889 58.100 -0.045 0.000 1.492 63 Y CB 0.486 38.928 38.460 -0.029 0.000 1.308 63 Y HN 0.059 nan 8.280 nan 0.000 0.589 64 V N 7.745 127.098 119.914 -0.935 0.000 2.531 64 V HA 0.219 4.340 4.120 0.001 0.000 0.301 64 V C -0.198 175.393 176.094 -0.838 0.000 1.034 64 V CA -1.292 60.627 62.300 -0.634 0.000 0.865 64 V CB 1.594 33.178 31.823 -0.399 0.000 0.995 64 V HN 0.728 nan 8.190 nan 0.000 0.424 65 L N 3.503 124.508 121.223 -0.364 0.000 2.516 65 L HA 0.028 4.369 4.340 0.001 0.000 0.288 65 L C 1.193 177.875 176.870 -0.313 0.000 1.246 65 L CA 0.477 55.217 54.840 -0.168 0.000 0.844 65 L CB 0.164 42.228 42.059 0.007 0.000 1.106 65 L HN 0.722 nan 8.230 nan 0.000 0.509 66 Y N 1.134 121.158 120.300 -0.459 0.000 2.293 66 Y HA -0.220 4.330 4.550 0.001 0.000 0.291 66 Y C 2.489 177.966 175.900 -0.705 0.000 1.137 66 Y CA 1.326 58.939 58.100 -0.812 0.000 1.202 66 Y CB -0.169 37.420 38.460 -1.452 0.000 0.990 66 Y HN 0.576 nan 8.280 nan 0.000 0.537 67 R N -0.048 120.317 120.500 -0.224 0.000 2.189 67 R HA -0.102 4.238 4.340 0.001 0.000 0.223 67 R C 0.356 176.673 176.300 0.029 0.000 1.092 67 R CA 1.895 58.032 56.100 0.062 0.000 0.989 67 R CB -0.228 30.190 30.300 0.196 0.000 0.876 67 R HN 0.133 nan 8.270 nan 0.000 0.457 68 D N 0.445 120.812 120.400 -0.056 0.000 2.368 68 D HA 0.104 4.744 4.640 0.001 0.000 0.218 68 D C -0.301 175.955 176.300 -0.073 0.000 1.112 68 D CA 0.052 54.024 54.000 -0.046 0.000 0.834 68 D CB 0.362 41.126 40.800 -0.059 0.000 0.953 68 D HN 0.217 nan 8.370 nan 0.000 0.505 69 R N 0.279 120.730 120.500 -0.081 0.000 2.368 69 R HA 0.534 4.875 4.340 0.001 0.000 0.302 69 R C 1.023 177.352 176.300 0.048 0.000 1.002 69 R CA -0.351 55.722 56.100 -0.045 0.000 0.929 69 R CB 1.660 31.931 30.300 -0.047 0.000 1.073 69 R HN -0.122 nan 8.270 nan 0.000 0.464 70 A N 3.272 126.097 122.820 0.008 0.000 1.858 70 A HA -0.215 4.106 4.320 0.001 0.000 0.216 70 A C 1.552 179.135 177.584 -0.003 0.000 1.190 70 A CA 1.511 53.550 52.037 0.005 0.000 0.617 70 A CB -0.294 18.691 19.000 -0.025 0.000 0.827 70 A HN 0.824 nan 8.150 nan 0.000 0.443 71 E N -1.115 119.053 120.200 -0.052 0.000 2.219 71 E HA -0.231 4.119 4.350 0.001 0.000 0.198 71 E C 1.082 177.498 176.600 -0.307 0.000 0.998 71 E CA 1.423 57.702 56.400 -0.203 0.000 0.818 71 E CB -0.366 29.152 29.700 -0.304 0.000 0.741 71 E HN 0.902 nan 8.360 nan 0.000 0.477 72 W N -0.131 121.168 121.300 -0.002 0.000 3.239 72 W HA 0.504 5.165 4.660 0.001 0.000 0.348 72 W C 1.879 178.472 176.519 0.124 0.000 1.183 72 W CA 0.014 57.406 57.345 0.079 0.000 1.819 72 W CB 0.075 29.554 29.460 0.032 0.000 1.091 72 W HN 0.060 nan 8.180 nan 0.000 0.629 73 A N 1.274 124.218 122.820 0.207 0.000 1.948 73 A HA -0.291 4.030 4.320 0.001 0.000 0.220 73 A C 1.892 179.565 177.584 0.149 0.000 1.177 73 A CA 2.309 54.442 52.037 0.161 0.000 0.636 73 A CB -0.753 18.295 19.000 0.080 0.000 0.815 73 A HN 0.470 nan 8.150 nan 0.000 0.449 74 D N -1.292 119.178 120.400 0.117 0.000 2.347 74 D HA -0.013 4.628 4.640 0.001 0.000 0.215 74 D C 0.445 176.813 176.300 0.113 0.000 0.976 74 D CA 0.281 54.333 54.000 0.086 0.000 0.884 74 D CB -0.116 40.707 40.800 0.037 0.000 0.915 74 D HN 0.284 nan 8.370 nan 0.000 0.526 75 I N 2.169 122.862 120.570 0.205 0.000 2.353 75 I HA 0.147 4.318 4.170 0.001 0.000 0.293 75 I C -0.060 176.129 176.117 0.120 0.000 0.992 75 I CA -0.595 60.824 61.300 0.197 0.000 1.268 75 I CB 1.514 39.736 38.000 0.370 0.000 1.387 75 I HN -0.185 nan 8.210 nan 0.000 0.478 76 D N 8.336 128.738 120.400 0.002 0.000 2.313 76 D HA 0.253 4.894 4.640 0.001 0.000 0.239 76 D C -2.066 174.088 176.300 -0.244 0.000 1.142 76 D CA -1.013 52.940 54.000 -0.078 0.000 0.847 76 D CB 1.224 41.996 40.800 -0.047 0.000 1.082 76 D HN 0.235 nan 8.370 nan 0.000 0.480 77 P HA -0.015 nan 4.420 nan 0.000 0.266 77 P C -0.309 176.815 177.300 -0.294 0.000 1.195 77 P CA -0.220 62.502 63.100 -0.629 0.000 0.768 77 P CB 0.878 32.153 31.700 -0.709 0.000 0.838 78 V N 5.814 125.578 119.914 -0.251 0.000 2.350 78 V HA 0.286 4.406 4.120 0.001 0.000 0.276 78 V C -1.602 174.436 176.094 -0.093 0.000 1.028 78 V CA -1.784 60.432 62.300 -0.141 0.000 0.860 78 V CB 1.161 32.906 31.823 -0.130 0.000 0.990 78 V HN 0.596 nan 8.190 nan 0.000 0.453 79 P HA 0.270 nan 4.420 nan 0.000 0.278 79 P C -1.225 176.073 177.300 -0.003 0.000 1.258 79 P CA -0.636 62.454 63.100 -0.017 0.000 0.811 79 P CB 1.195 32.891 31.700 -0.006 0.000 1.063 80 Q N 1.898 121.711 119.800 0.021 0.000 2.241 80 Q HA 0.415 4.756 4.340 0.001 0.000 0.254 80 Q C -1.171 174.846 176.000 0.028 0.000 0.917 80 Q CA -0.642 55.176 55.803 0.026 0.000 0.919 80 Q CB 0.519 29.282 28.738 0.042 0.000 1.237 80 Q HN 0.426 nan 8.270 nan 0.000 0.434 81 N N 1.130 119.842 118.700 0.020 0.000 2.461 81 N HA 0.255 4.996 4.740 0.001 0.000 0.284 81 N C -1.574 173.946 175.510 0.017 0.000 1.049 81 N CA -0.798 52.264 53.050 0.018 0.000 0.889 81 N CB 1.795 40.289 38.487 0.011 0.000 1.365 81 N HN 0.511 nan 8.380 nan 0.000 0.499 82 D N 1.572 121.982 120.400 0.017 0.000 2.370 82 D HA 0.252 4.893 4.640 0.001 0.000 0.230 82 D C 1.049 177.354 176.300 0.008 0.000 1.143 82 D CA 0.583 54.591 54.000 0.013 0.000 0.834 82 D CB -0.064 40.743 40.800 0.011 0.000 0.944 82 D HN 0.887 nan 8.370 nan 0.000 0.504 83 G N 1.764 110.568 108.800 0.008 0.000 2.752 83 G HA2 -0.261 3.700 3.960 0.001 0.000 0.234 83 G HA3 -0.261 3.700 3.960 0.001 0.000 0.234 83 G C -1.088 173.814 174.900 0.003 0.000 1.367 83 G CA -0.377 44.727 45.100 0.005 0.000 0.879 83 G HN 0.122 nan 8.290 nan 0.000 0.563 84 P HA -0.050 nan 4.420 nan 0.000 0.214 84 P C 0.825 178.125 177.300 -0.001 0.000 1.169 84 P CA 1.964 65.065 63.100 0.001 0.000 0.908 84 P CB -0.123 31.578 31.700 0.001 0.000 0.791 85 S N 1.727 117.426 115.700 -0.002 0.000 2.516 85 S HA 0.357 4.828 4.470 0.001 0.000 0.268 85 S C -2.159 172.438 174.600 -0.005 0.000 1.251 85 S CA -0.948 57.250 58.200 -0.004 0.000 1.153 85 S CB 0.815 64.012 63.200 -0.005 0.000 1.009 85 S HN 0.222 nan 8.310 nan 0.000 0.479 86 P HA 0.335 nan 4.420 nan 0.000 0.275 86 P C -0.864 176.428 177.300 -0.014 0.000 1.228 86 P CA -0.365 62.730 63.100 -0.009 0.000 0.786 86 P CB 0.833 32.527 31.700 -0.011 0.000 0.927 87 V N 2.282 122.188 119.914 -0.014 0.000 2.555 87 V HA 0.121 4.241 4.120 0.001 0.000 0.302 87 V C 0.648 176.728 176.094 -0.023 0.000 1.038 87 V CA -0.843 61.447 62.300 -0.017 0.000 0.887 87 V CB 1.610 33.427 31.823 -0.011 0.000 0.991 87 V HN 0.473 nan 8.190 nan 0.000 0.434 88 V N 2.421 122.317 119.914 -0.031 0.000 5.479 88 V HA -0.231 3.889 4.120 0.001 0.000 0.289 88 V C 0.630 176.689 176.094 -0.058 0.000 0.595 88 V CA 1.415 63.691 62.300 -0.041 0.000 0.649 88 V CB -1.721 30.085 31.823 -0.029 0.000 0.390 88 V HN 1.126 nan 8.190 nan 0.000 0.974 89 Q N 0.701 120.460 119.800 -0.068 0.000 2.304 89 Q HA 0.544 4.884 4.340 0.001 0.000 0.260 89 Q C -0.196 175.703 176.000 -0.170 0.000 0.965 89 Q CA -0.443 55.304 55.803 -0.094 0.000 0.898 89 Q CB 0.910 29.605 28.738 -0.072 0.000 1.196 89 Q HN 0.743 nan 8.270 nan 0.000 0.402 90 I N 5.407 125.816 120.570 -0.269 0.000 2.331 90 I HA 0.212 4.382 4.170 0.001 0.000 0.292 90 I C -0.119 175.569 176.117 -0.715 0.000 0.998 90 I CA -1.160 59.841 61.300 -0.498 0.000 1.267 90 I CB 0.991 38.600 38.000 -0.652 0.000 1.386 90 I HN 0.620 nan 8.210 nan 0.000 0.476 91 I N 4.581 124.821 120.570 -0.550 0.000 2.416 91 I HA 0.321 4.492 4.170 0.001 0.000 0.288 91 I C -1.014 174.769 176.117 -0.557 0.000 1.051 91 I CA 0.034 61.081 61.300 -0.421 0.000 1.375 91 I CB -0.142 37.729 38.000 -0.215 0.000 1.407 91 I HN 0.282 nan 8.210 nan 0.000 0.516 92 Y N 3.634 123.850 120.300 -0.139 0.000 2.409 92 Y HA 0.558 5.109 4.550 0.001 0.000 0.339 92 Y C 0.972 176.854 175.900 -0.030 0.000 1.033 92 Y CA -0.875 57.126 58.100 -0.165 0.000 1.094 92 Y CB 1.945 40.316 38.460 -0.148 0.000 1.210 92 Y HN 0.835 nan 8.280 nan 0.000 0.456 93 S N 0.889 116.707 115.700 0.196 0.000 2.596 93 S HA 0.037 4.507 4.470 0.001 0.000 0.260 93 S C 0.974 175.695 174.600 0.202 0.000 1.336 93 S CA -0.617 57.682 58.200 0.165 0.000 0.993 93 S CB 0.929 64.225 63.200 0.160 0.000 0.923 93 S HN 0.771 nan 8.310 nan 0.000 0.567 94 E N 1.008 121.298 120.200 0.149 0.000 2.058 94 E HA -0.144 4.206 4.350 0.001 0.000 0.194 94 E C 1.937 178.639 176.600 0.169 0.000 0.997 94 E CA 1.274 57.761 56.400 0.145 0.000 0.801 94 E CB -0.285 29.483 29.700 0.114 0.000 0.746 94 E HN 0.676 nan 8.360 nan 0.000 0.450 95 K N -0.320 120.178 120.400 0.163 0.000 2.026 95 K HA -0.146 4.175 4.320 0.001 0.000 0.208 95 K C 2.162 178.847 176.600 0.142 0.000 1.048 95 K CA 1.087 57.463 56.287 0.147 0.000 0.929 95 K CB -0.309 32.225 32.500 0.057 0.000 0.713 95 K HN 0.028 nan 8.250 nan 0.000 0.439 96 F N 1.449 121.431 119.950 0.053 0.000 2.026 96 F HA -0.275 4.252 4.527 0.001 0.000 0.296 96 F C 2.672 178.484 175.800 0.021 0.000 1.133 96 F CA 1.772 59.796 58.000 0.039 0.000 1.188 96 F CB -0.139 38.900 39.000 0.065 0.000 0.968 96 F HN -0.067 nan 8.300 nan 0.000 0.476 97 R N 0.332 121.041 120.500 0.348 0.000 2.117 97 R HA -0.247 4.094 4.340 0.001 0.000 0.243 97 R C 1.937 178.323 176.300 0.144 0.000 1.143 97 R CA 2.195 58.422 56.100 0.212 0.000 0.968 97 R CB -0.687 29.732 30.300 0.199 0.000 0.863 97 R HN 0.463 nan 8.270 nan 0.000 0.444 98 D N -0.856 119.625 120.400 0.135 0.000 2.078 98 D HA -0.148 4.492 4.640 0.001 0.000 0.193 98 D C 1.814 178.119 176.300 0.008 0.000 0.990 98 D CA 1.871 55.948 54.000 0.128 0.000 0.827 98 D CB 0.003 40.895 40.800 0.154 0.000 0.975 98 D HN 0.075 nan 8.370 nan 0.000 0.451 99 V N -0.188 119.634 119.914 -0.153 0.000 2.252 99 V HA -0.299 3.822 4.120 0.001 0.000 0.249 99 V C 2.160 177.955 176.094 -0.499 0.000 1.056 99 V CA 1.906 63.902 62.300 -0.507 0.000 1.022 99 V CB -0.867 30.630 31.823 -0.543 0.000 0.641 99 V HN 0.344 nan 8.190 nan 0.000 0.445 100 Y N 0.167 120.309 120.300 -0.264 0.000 2.352 100 Y HA -0.141 4.410 4.550 0.001 0.000 0.292 100 Y C 2.470 178.332 175.900 -0.063 0.000 1.136 100 Y CA 1.419 59.428 58.100 -0.151 0.000 1.227 100 Y CB -0.278 38.072 38.460 -0.183 0.000 0.991 100 Y HN 0.325 nan 8.280 nan 0.000 0.545 101 D N -1.305 119.115 120.400 0.032 0.000 2.178 101 D HA -0.182 4.458 4.640 0.001 0.000 0.202 101 D C 1.503 177.671 176.300 -0.220 0.000 0.974 101 D CA 1.363 55.331 54.000 -0.054 0.000 0.841 101 D CB -0.196 40.579 40.800 -0.042 0.000 0.953 101 D HN 0.382 nan 8.370 nan 0.000 0.478 102 Y N -0.525 119.625 120.300 -0.250 0.000 2.365 102 Y HA -0.041 4.509 4.550 0.001 0.000 0.293 102 Y C 1.988 177.705 175.900 -0.305 0.000 1.119 102 Y CA 0.144 58.044 58.100 -0.333 0.000 1.203 102 Y CB -0.312 37.754 38.460 -0.657 0.000 1.026 102 Y HN -0.104 nan 8.280 nan 0.000 0.549 103 F N 1.170 120.912 119.950 -0.347 0.000 2.102 103 F HA -0.205 4.323 4.527 0.001 0.000 0.298 103 F C 2.215 177.860 175.800 -0.258 0.000 1.105 103 F CA 1.605 59.392 58.000 -0.356 0.000 1.239 103 F CB -0.392 38.294 39.000 -0.523 0.000 0.991 103 F HN -0.172 nan 8.300 nan 0.000 0.474 104 R N 0.321 120.658 120.500 -0.272 0.000 2.091 104 R HA -0.179 4.161 4.340 0.001 0.000 0.238 104 R C 2.468 178.566 176.300 -0.338 0.000 1.136 104 R CA 1.340 57.251 56.100 -0.315 0.000 0.959 104 R CB -1.034 29.197 30.300 -0.116 0.000 0.856 104 R HN 0.431 nan 8.270 nan 0.000 0.437 105 A N 0.841 123.497 122.820 -0.272 0.000 1.851 105 A HA -0.155 4.166 4.320 0.001 0.000 0.216 105 A C 2.411 179.884 177.584 -0.184 0.000 1.195 105 A CA 1.815 53.727 52.037 -0.208 0.000 0.622 105 A CB -0.794 18.077 19.000 -0.216 0.000 0.831 105 A HN 0.127 nan 8.150 nan 0.000 0.444 106 V N 0.135 119.943 119.914 -0.177 0.000 2.332 106 V HA -0.270 3.851 4.120 0.001 0.000 0.248 106 V C 2.539 178.401 176.094 -0.386 0.000 1.055 106 V CA 1.883 64.103 62.300 -0.132 0.000 1.038 106 V CB -0.828 31.002 31.823 0.011 0.000 0.651 106 V HN 0.548 nan 8.190 nan 0.000 0.450 107 L N -0.446 120.321 121.223 -0.759 0.000 1.994 107 L HA -0.278 4.063 4.340 0.001 0.000 0.208 107 L C 2.728 179.348 176.870 -0.417 0.000 1.071 107 L CA 2.297 56.607 54.840 -0.883 0.000 0.745 107 L CB -0.583 40.873 42.059 -1.005 0.000 0.892 107 L HN 0.425 nan 8.230 nan 0.000 0.431 108 Q N -0.045 119.569 119.800 -0.309 0.000 2.217 108 Q HA -0.255 4.085 4.340 0.001 0.000 0.209 108 Q C 1.898 177.836 176.000 -0.104 0.000 0.988 108 Q CA 1.751 57.454 55.803 -0.167 0.000 0.878 108 Q CB 0.092 28.747 28.738 -0.139 0.000 0.909 108 Q HN 0.377 nan 8.270 nan 0.000 0.424 109 R N 0.027 120.468 120.500 -0.098 0.000 2.334 109 R HA 0.003 4.343 4.340 0.001 0.000 0.216 109 R C -0.100 176.205 176.300 0.007 0.000 0.905 109 R CA 0.438 56.519 56.100 -0.032 0.000 1.064 109 R CB 0.402 30.695 30.300 -0.012 0.000 1.046 109 R HN 0.195 nan 8.270 nan 0.000 0.508 110 D N 2.292 122.689 120.400 -0.004 0.000 2.702 110 D HA -0.230 4.410 4.640 0.001 0.000 0.233 110 D C -0.607 175.811 176.300 0.196 0.000 1.164 110 D CA 0.796 54.872 54.000 0.126 0.000 0.638 110 D CB -0.770 40.097 40.800 0.112 0.000 1.041 110 D HN 0.441 nan 8.370 nan 0.000 0.422 111 E N 0.485 120.800 120.200 0.193 0.000 2.220 111 E HA -0.013 4.338 4.350 0.001 0.000 0.272 111 E C 0.352 177.099 176.600 0.245 0.000 1.099 111 E CA -0.316 56.195 56.400 0.185 0.000 0.907 111 E CB 0.414 30.206 29.700 0.154 0.000 1.022 111 E HN 0.066 nan 8.360 nan 0.000 0.428 112 R N 3.198 123.769 120.500 0.119 0.000 4.263 112 R HA 0.082 4.423 4.340 0.001 0.000 0.248 112 R C 0.052 176.364 176.300 0.020 0.000 1.796 112 R CA -0.066 56.054 56.100 0.033 0.000 1.518 112 R CB -0.755 29.536 30.300 -0.014 0.000 1.342 112 R HN 0.447 nan 8.270 nan 0.000 0.706 113 S N -1.036 114.706 115.700 0.070 0.000 2.669 113 S HA 0.224 4.694 4.470 0.001 0.000 0.270 113 S C 1.004 175.645 174.600 0.067 0.000 1.225 113 S CA -0.750 57.474 58.200 0.040 0.000 0.991 113 S CB 2.052 65.263 63.200 0.019 0.000 0.987 113 S HN 0.136 nan 8.310 nan 0.000 0.552 114 E N 0.750 120.974 120.200 0.040 0.000 2.216 114 E HA -0.073 4.277 4.350 0.001 0.000 0.192 114 E C 2.211 178.910 176.600 0.166 0.000 0.988 114 E CA 0.624 57.074 56.400 0.084 0.000 0.834 114 E CB -0.115 29.604 29.700 0.033 0.000 0.772 114 E HN 0.821 nan 8.360 nan 0.000 0.479 115 R N -0.045 120.515 120.500 0.100 0.000 2.115 115 R HA 0.124 4.464 4.340 0.001 0.000 0.226 115 R C 2.182 178.745 176.300 0.439 0.000 1.100 115 R CA 1.119 57.320 56.100 0.168 0.000 0.980 115 R CB -0.385 29.766 30.300 -0.249 0.000 0.875 115 R HN -0.021 nan 8.270 nan 0.000 0.445 116 A N 1.459 124.510 122.820 0.386 0.000 1.873 116 A HA -0.129 4.192 4.320 0.001 0.000 0.215 116 A C 1.986 179.797 177.584 0.378 0.000 1.186 116 A CA 1.022 53.354 52.037 0.492 0.000 0.616 116 A CB -0.730 18.553 19.000 0.472 0.000 0.823 116 A HN 0.419 nan 8.150 nan 0.000 0.442 117 F N 1.085 121.111 119.950 0.126 0.000 2.120 117 F HA -0.221 4.307 4.527 0.001 0.000 0.300 117 F C 2.102 177.913 175.800 0.017 0.000 1.095 117 F CA 2.257 60.272 58.000 0.024 0.000 1.249 117 F CB -0.207 38.772 39.000 -0.035 0.000 0.995 117 F HN 0.168 nan 8.300 nan 0.000 0.480 118 K N -0.391 120.033 120.400 0.040 0.000 2.097 118 K HA -0.144 4.177 4.320 0.001 0.000 0.205 118 K C 1.931 178.513 176.600 -0.031 0.000 1.050 118 K CA 1.280 57.526 56.287 -0.068 0.000 0.938 118 K CB -0.555 32.015 32.500 0.118 0.000 0.718 118 K HN 0.268 nan 8.250 nan 0.000 0.442 119 L N 1.790 123.089 121.223 0.125 0.000 2.079 119 L HA -0.185 4.155 4.340 0.001 0.000 0.210 119 L C 2.316 179.079 176.870 -0.178 0.000 1.081 119 L CA 2.200 57.048 54.840 0.013 0.000 0.752 119 L CB -1.098 40.986 42.059 0.042 0.000 0.896 119 L HN 0.326 nan 8.230 nan 0.000 0.433 120 T N -2.904 111.556 114.554 -0.158 0.000 2.788 120 T HA -0.275 4.076 4.350 0.001 0.000 0.268 120 T C 2.103 176.540 174.700 -0.440 0.000 1.044 120 T CA 1.347 63.264 62.100 -0.306 0.000 1.139 120 T CB -0.614 68.113 68.868 -0.235 0.000 0.867 120 T HN 0.449 nan 8.240 nan 0.000 0.454 121 R N 1.079 121.322 120.500 -0.429 0.000 2.105 121 R HA -0.144 4.196 4.340 0.001 0.000 0.239 121 R C 1.741 177.883 176.300 -0.264 0.000 1.135 121 R CA 1.968 57.843 56.100 -0.374 0.000 0.967 121 R CB -0.374 29.687 30.300 -0.399 0.000 0.861 121 R HN 0.401 nan 8.270 nan 0.000 0.442 122 D N -0.147 120.099 120.400 -0.257 0.000 2.137 122 D HA -0.040 4.601 4.640 0.001 0.000 0.202 122 D C 1.683 177.751 176.300 -0.386 0.000 0.970 122 D CA 1.339 55.194 54.000 -0.242 0.000 0.837 122 D CB -0.181 40.524 40.800 -0.158 0.000 0.981 122 D HN 0.334 nan 8.370 nan 0.000 0.475 123 A N 0.661 123.145 122.820 -0.560 0.000 1.933 123 A HA -0.109 4.212 4.320 0.001 0.000 0.218 123 A C 2.315 179.628 177.584 -0.450 0.000 1.175 123 A CA 0.805 52.379 52.037 -0.771 0.000 0.628 123 A CB -0.638 17.646 19.000 -1.192 0.000 0.814 123 A HN 0.191 nan 8.150 nan 0.000 0.444 124 I N -0.789 119.508 120.570 -0.455 0.000 2.315 124 I HA -0.213 3.958 4.170 0.001 0.000 0.248 124 I C 2.537 178.551 176.117 -0.171 0.000 1.117 124 I CA 1.597 62.668 61.300 -0.382 0.000 1.404 124 I CB -0.284 37.369 38.000 -0.578 0.000 1.071 124 I HN 0.532 nan 8.210 nan 0.000 0.419 125 E N 1.397 121.501 120.200 -0.160 0.000 2.110 125 E HA -0.199 4.151 4.350 0.001 0.000 0.193 125 E C 2.339 178.901 176.600 -0.064 0.000 0.988 125 E CA 1.013 57.362 56.400 -0.084 0.000 0.804 125 E CB 0.068 29.715 29.700 -0.088 0.000 0.745 125 E HN 0.468 nan 8.360 nan 0.000 0.458 126 L N -0.025 121.116 121.223 -0.137 0.000 2.217 126 L HA -0.042 4.299 4.340 0.001 0.000 0.211 126 L C 0.771 177.710 176.870 0.114 0.000 1.107 126 L CA 0.548 55.321 54.840 -0.111 0.000 0.783 126 L CB -0.002 41.687 42.059 -0.617 0.000 0.919 126 L HN 0.126 nan 8.230 nan 0.000 0.442 127 N N -0.860 117.877 118.700 0.061 0.000 3.151 127 N HA 0.168 4.909 4.740 0.001 0.000 0.219 127 N C -0.002 175.567 175.510 0.099 0.000 1.434 127 N CA 0.187 53.315 53.050 0.130 0.000 0.767 127 N CB 0.892 39.489 38.487 0.182 0.000 1.564 127 N HN 0.007 nan 8.380 nan 0.000 0.612 128 A N 1.685 124.592 122.820 0.145 0.000 2.239 128 A HA 0.309 4.629 4.320 0.001 0.000 0.209 128 A C 1.626 179.467 177.584 0.428 0.000 1.171 128 A CA 1.148 53.374 52.037 0.315 0.000 0.768 128 A CB -0.279 18.906 19.000 0.309 0.000 0.790 128 A HN 0.670 nan 8.150 nan 0.000 0.478 129 A N -0.445 122.533 122.820 0.264 0.000 2.267 129 A HA 0.114 4.435 4.320 0.001 0.000 0.213 129 A C 0.982 178.730 177.584 0.273 0.000 1.192 129 A CA -0.193 51.999 52.037 0.258 0.000 0.851 129 A CB -0.240 18.872 19.000 0.187 0.000 0.881 129 A HN 0.399 nan 8.150 nan 0.000 0.494 130 N N 1.090 119.914 118.700 0.206 0.000 2.421 130 N HA 0.054 4.794 4.740 0.001 0.000 0.260 130 N C 0.785 176.412 175.510 0.195 0.000 1.173 130 N CA -0.130 52.964 53.050 0.073 0.000 0.960 130 N CB 0.170 38.629 38.487 -0.048 0.000 1.273 130 N HN 0.539 nan 8.380 nan 0.000 0.497 131 Y N 2.078 122.551 120.300 0.289 0.000 2.315 131 Y HA -0.108 4.443 4.550 0.001 0.000 0.288 131 Y C 1.784 177.904 175.900 0.368 0.000 1.154 131 Y CA 0.982 59.286 58.100 0.340 0.000 1.229 131 Y CB -0.863 37.716 38.460 0.198 0.000 0.980 131 Y HN 0.216 nan 8.280 nan 0.000 0.540 132 T N 0.485 114.970 114.554 -0.115 0.000 2.821 132 T HA -0.132 4.219 4.350 0.001 0.000 0.267 132 T C 2.061 176.976 174.700 0.358 0.000 1.046 132 T CA 1.589 63.791 62.100 0.170 0.000 1.139 132 T CB -0.640 68.244 68.868 0.026 0.000 0.871 132 T HN 0.289 nan 8.240 nan 0.000 0.454 133 V N -0.012 119.995 119.914 0.156 0.000 2.287 133 V HA -0.194 3.926 4.120 0.001 0.000 0.248 133 V C 2.095 178.233 176.094 0.075 0.000 1.053 133 V CA 1.541 63.831 62.300 -0.017 0.000 1.027 133 V CB -0.756 30.748 31.823 -0.532 0.000 0.646 133 V HN 0.605 nan 8.190 nan 0.000 0.447 134 W N -0.579 120.811 121.300 0.150 0.000 2.363 134 W HA -0.178 4.482 4.660 0.001 0.000 0.296 134 W C 2.646 179.344 176.519 0.300 0.000 1.212 134 W CA 1.667 59.094 57.345 0.135 0.000 1.260 134 W CB -0.540 28.983 29.460 0.105 0.000 1.131 134 W HN 0.393 nan 8.180 nan 0.000 0.530 135 H N -0.880 118.498 119.070 0.513 0.000 2.293 135 H HA -0.252 4.304 4.556 0.001 0.000 0.300 135 H C 1.969 177.557 175.328 0.434 0.000 1.082 135 H CA 2.090 58.413 56.048 0.458 0.000 1.308 135 H CB -1.068 28.949 29.762 0.424 0.000 1.375 135 H HN 0.089 nan 8.280 nan 0.000 0.495 136 F N 1.499 121.505 119.950 0.093 0.000 2.126 136 F HA -0.157 4.370 4.527 0.001 0.000 0.299 136 F C 2.846 178.715 175.800 0.116 0.000 1.096 136 F CA 1.989 60.001 58.000 0.020 0.000 1.255 136 F CB -0.478 38.624 39.000 0.170 0.000 0.997 136 F HN 0.151 nan 8.300 nan 0.000 0.479 137 R N 0.178 120.785 120.500 0.178 0.000 2.105 137 R HA -0.158 4.183 4.340 0.001 0.000 0.239 137 R C 2.432 178.885 176.300 0.256 0.000 1.135 137 R CA 1.535 57.723 56.100 0.147 0.000 0.967 137 R CB -0.213 30.137 30.300 0.084 0.000 0.861 137 R HN 0.262 nan 8.270 nan 0.000 0.442 138 R N -0.305 120.392 120.500 0.328 0.000 2.092 138 R HA -0.059 4.282 4.340 0.001 0.000 0.231 138 R C 2.281 178.758 176.300 0.295 0.000 1.119 138 R CA 1.354 57.715 56.100 0.435 0.000 0.970 138 R CB -0.202 30.378 30.300 0.468 0.000 0.864 138 R HN 0.103 nan 8.270 nan 0.000 0.440 139 V N 1.772 121.713 119.914 0.045 0.000 2.287 139 V HA -0.261 3.860 4.120 0.001 0.000 0.248 139 V C 2.330 178.350 176.094 -0.124 0.000 1.053 139 V CA 1.761 64.016 62.300 -0.075 0.000 1.027 139 V CB -0.437 31.248 31.823 -0.229 0.000 0.646 139 V HN 0.292 nan 8.190 nan 0.000 0.447 140 L N -0.929 120.161 121.223 -0.222 0.000 2.093 140 L HA -0.165 4.175 4.340 0.001 0.000 0.208 140 L C 2.435 179.214 176.870 -0.152 0.000 1.085 140 L CA 1.292 56.012 54.840 -0.201 0.000 0.755 140 L CB -0.590 41.380 42.059 -0.147 0.000 0.904 140 L HN 0.297 nan 8.230 nan 0.000 0.435 141 L N -0.659 120.563 121.223 -0.002 0.000 2.081 141 L HA -0.242 4.098 4.340 0.001 0.000 0.212 141 L C 2.979 179.797 176.870 -0.086 0.000 1.080 141 L CA 1.110 55.949 54.840 -0.002 0.000 0.754 141 L CB -0.470 41.784 42.059 0.324 0.000 0.893 141 L HN 0.287 nan 8.230 nan 0.000 0.433 142 R N -0.252 120.193 120.500 -0.092 0.000 2.052 142 R HA -0.044 4.297 4.340 0.001 0.000 0.226 142 R C 2.459 178.661 176.300 -0.163 0.000 1.145 142 R CA 1.535 57.516 56.100 -0.198 0.000 0.952 142 R CB -0.653 29.510 30.300 -0.227 0.000 0.847 142 R HN 0.222 nan 8.270 nan 0.000 0.431 143 S N 1.650 117.268 115.700 -0.135 0.000 2.369 143 S HA -0.154 4.316 4.470 0.001 0.000 0.225 143 S C 1.852 176.371 174.600 -0.136 0.000 1.043 143 S CA 1.581 59.709 58.200 -0.121 0.000 1.074 143 S CB -0.402 62.731 63.200 -0.111 0.000 0.962 143 S HN 0.321 nan 8.310 nan 0.000 0.433 144 L N 1.029 122.146 121.223 -0.178 0.000 2.610 144 L HA 0.101 4.442 4.340 0.001 0.000 0.232 144 L C 0.439 177.191 176.870 -0.196 0.000 1.149 144 L CA 0.184 54.905 54.840 -0.198 0.000 0.872 144 L CB -0.848 41.037 42.059 -0.290 0.000 0.992 144 L HN 0.353 nan 8.230 nan 0.000 0.447 145 Q N 1.080 120.774 119.800 -0.176 0.000 2.423 145 Q HA -0.174 4.166 4.340 0.001 0.000 0.332 145 Q C -0.284 175.623 176.000 -0.155 0.000 1.355 145 Q CA 0.588 56.299 55.803 -0.153 0.000 0.947 145 Q CB -0.611 28.055 28.738 -0.120 0.000 1.189 145 Q HN 0.345 nan 8.270 nan 0.000 0.418 146 K N 0.779 121.059 120.400 -0.199 0.000 2.219 146 K HA 0.082 4.403 4.320 0.001 0.000 0.258 146 K C 0.090 176.639 176.600 -0.086 0.000 1.008 146 K CA -0.444 55.722 56.287 -0.202 0.000 0.928 146 K CB 0.418 32.707 32.500 -0.352 0.000 0.983 146 K HN 0.146 nan 8.250 nan 0.000 0.484 147 D N 2.285 122.652 120.400 -0.056 0.000 2.349 147 D HA -0.015 4.626 4.640 0.001 0.000 0.266 147 D C 0.980 177.302 176.300 0.036 0.000 1.293 147 D CA 0.130 54.124 54.000 -0.009 0.000 0.926 147 D CB 0.305 41.101 40.800 -0.007 0.000 1.090 147 D HN 0.356 nan 8.370 nan 0.000 0.502 148 L N 2.847 124.106 121.223 0.061 0.000 2.201 148 L HA -0.151 4.190 4.340 0.001 0.000 0.212 148 L C 2.052 178.969 176.870 0.079 0.000 1.105 148 L CA 0.645 55.551 54.840 0.111 0.000 0.775 148 L CB -0.210 41.946 42.059 0.161 0.000 0.913 148 L HN 0.435 nan 8.230 nan 0.000 0.440 149 Q N 0.005 119.834 119.800 0.049 0.000 2.224 149 Q HA -0.182 4.158 4.340 0.001 0.000 0.203 149 Q C 2.106 178.125 176.000 0.032 0.000 0.970 149 Q CA 1.222 57.043 55.803 0.029 0.000 0.865 149 Q CB 0.041 28.789 28.738 0.016 0.000 0.922 149 Q HN 0.238 nan 8.270 nan 0.000 0.445 150 E N -0.051 120.177 120.200 0.046 0.000 2.072 150 E HA -0.168 4.182 4.350 0.001 0.000 0.190 150 E C 1.702 178.364 176.600 0.103 0.000 0.982 150 E CA 0.985 57.418 56.400 0.056 0.000 0.803 150 E CB 0.032 29.759 29.700 0.045 0.000 0.755 150 E HN 0.323 nan 8.360 nan 0.000 0.453 151 E N 0.104 120.387 120.200 0.139 0.000 2.118 151 E HA -0.138 4.212 4.350 0.001 0.000 0.195 151 E C 1.929 178.635 176.600 0.176 0.000 0.992 151 E CA 1.024 57.564 56.400 0.233 0.000 0.804 151 E CB -0.134 29.722 29.700 0.260 0.000 0.741 151 E HN 0.110 nan 8.360 nan 0.000 0.458 152 M N 0.593 120.229 119.600 0.061 0.000 2.213 152 M HA -0.131 4.349 4.480 0.001 0.000 0.263 152 M C 1.509 177.766 176.300 -0.072 0.000 1.062 152 M CA 1.172 56.445 55.300 -0.045 0.000 1.105 152 M CB -0.965 31.593 32.600 -0.070 0.000 1.385 152 M HN 0.164 nan 8.290 nan 0.000 0.417 153 N N -0.317 118.383 118.700 0.001 0.000 2.135 153 N HA -0.173 4.567 4.740 0.001 0.000 0.186 153 N C 1.686 177.217 175.510 0.036 0.000 1.027 153 N CA 1.086 54.134 53.050 -0.004 0.000 0.849 153 N CB -0.834 37.671 38.487 0.031 0.000 1.002 153 N HN 0.333 nan 8.380 nan 0.000 0.425 154 Y N 1.716 122.003 120.300 -0.021 0.000 2.053 154 Y HA -0.198 4.353 4.550 0.001 0.000 0.277 154 Y C 2.322 178.218 175.900 -0.007 0.000 1.159 154 Y CA 1.270 59.371 58.100 0.002 0.000 1.125 154 Y CB -0.775 37.714 38.460 0.049 0.000 0.969 154 Y HN -0.038 nan 8.280 nan 0.000 0.492 155 I N 0.287 120.785 120.570 -0.120 0.000 2.361 155 I HA -0.268 3.903 4.170 0.001 0.000 0.251 155 I C 2.268 178.165 176.117 -0.367 0.000 1.133 155 I CA 1.192 62.325 61.300 -0.277 0.000 1.413 155 I CB -0.621 37.303 38.000 -0.127 0.000 1.073 155 I HN 0.375 nan 8.210 nan 0.000 0.424 156 I N 0.045 120.405 120.570 -0.351 0.000 2.286 156 I HA -0.296 3.875 4.170 0.001 0.000 0.248 156 I C 2.517 178.535 176.117 -0.165 0.000 1.115 156 I CA 1.279 62.332 61.300 -0.411 0.000 1.392 156 I CB -0.633 37.136 38.000 -0.384 0.000 1.065 156 I HN 0.271 nan 8.210 nan 0.000 0.418 157 A N 1.214 123.946 122.820 -0.147 0.000 1.873 157 A HA -0.145 4.175 4.320 0.001 0.000 0.215 157 A C 2.237 179.736 177.584 -0.141 0.000 1.186 157 A CA 1.111 53.090 52.037 -0.097 0.000 0.616 157 A CB -0.519 18.442 19.000 -0.065 0.000 0.823 157 A HN 0.249 nan 8.150 nan 0.000 0.442 158 I N 0.206 120.626 120.570 -0.250 0.000 2.127 158 I HA -0.267 3.903 4.170 0.001 0.000 0.241 158 I C 2.463 178.449 176.117 -0.219 0.000 1.075 158 I CA 1.598 62.750 61.300 -0.248 0.000 1.334 158 I CB -1.182 36.615 38.000 -0.338 0.000 1.040 158 I HN 0.309 nan 8.210 nan 0.000 0.405 159 I N 0.551 120.946 120.570 -0.293 0.000 2.361 159 I HA -0.281 3.889 4.170 0.001 0.000 0.251 159 I C 2.411 178.412 176.117 -0.195 0.000 1.133 159 I CA 1.245 62.331 61.300 -0.356 0.000 1.413 159 I CB -0.337 37.332 38.000 -0.553 0.000 1.073 159 I HN 0.292 nan 8.210 nan 0.000 0.424 160 E N 0.529 120.672 120.200 -0.094 0.000 2.110 160 E HA -0.234 4.117 4.350 0.001 0.000 0.193 160 E C 1.998 178.564 176.600 -0.056 0.000 0.988 160 E CA 1.083 57.450 56.400 -0.055 0.000 0.804 160 E CB 0.029 29.722 29.700 -0.012 0.000 0.745 160 E HN 0.498 nan 8.360 nan 0.000 0.458 161 E N 0.037 120.199 120.200 -0.064 0.000 2.216 161 E HA -0.064 4.286 4.350 0.001 0.000 0.192 161 E C 0.285 176.861 176.600 -0.040 0.000 0.988 161 E CA 0.573 56.947 56.400 -0.043 0.000 0.834 161 E CB 0.342 30.017 29.700 -0.041 0.000 0.772 161 E HN 0.168 nan 8.360 nan 0.000 0.479 162 Q N 0.151 119.909 119.800 -0.070 0.000 3.230 162 Q HA 0.126 4.467 4.340 0.001 0.000 0.303 162 Q C -2.198 173.752 176.000 -0.084 0.000 0.884 162 Q CA -1.171 54.597 55.803 -0.059 0.000 0.859 162 Q CB 1.411 30.118 28.738 -0.052 0.000 1.432 162 Q HN 0.090 nan 8.270 nan 0.000 0.403 163 P HA -0.118 nan 4.420 nan 0.000 0.239 163 P C 0.265 177.675 177.300 0.183 0.000 1.184 163 P CA 0.798 63.955 63.100 0.094 0.000 0.760 163 P CB 0.416 32.178 31.700 0.103 0.000 0.884 164 K N -0.294 120.108 120.400 0.003 0.000 2.478 164 K HA 0.147 4.468 4.320 0.001 0.000 0.205 164 K C 0.360 176.758 176.600 -0.337 0.000 1.033 164 K CA -0.309 55.897 56.287 -0.135 0.000 1.091 164 K CB 0.075 32.604 32.500 0.048 0.000 0.844 164 K HN 0.071 nan 8.250 nan 0.000 0.507 165 N N 0.770 119.315 118.700 -0.258 0.000 2.414 165 N HA 0.051 4.791 4.740 0.001 0.000 0.256 165 N C 0.616 176.026 175.510 -0.166 0.000 1.029 165 N CA -0.004 52.959 53.050 -0.146 0.000 0.948 165 N CB 0.520 38.962 38.487 -0.076 0.000 1.102 165 N HN -0.052 nan 8.380 nan 0.000 0.496 166 Y N 2.726 123.008 120.300 -0.031 0.000 2.128 166 Y HA -0.231 4.319 4.550 0.001 0.000 0.284 166 Y C 2.078 178.008 175.900 0.050 0.000 1.154 166 Y CA 1.641 59.788 58.100 0.078 0.000 1.149 166 Y CB 0.033 38.562 38.460 0.115 0.000 0.976 166 Y HN 0.576 nan 8.280 nan 0.000 0.505 167 Q N -0.323 119.558 119.800 0.136 0.000 2.135 167 Q HA -0.163 4.178 4.340 0.001 0.000 0.204 167 Q C 2.508 178.262 176.000 -0.410 0.000 0.981 167 Q CA 2.022 57.787 55.803 -0.063 0.000 0.856 167 Q CB -0.950 27.759 28.738 -0.048 0.000 0.902 167 Q HN 0.577 nan 8.270 nan 0.000 0.425 168 V N -3.564 116.055 119.914 -0.490 0.000 2.453 168 V HA -0.135 3.985 4.120 0.001 0.000 0.247 168 V C 1.574 177.385 176.094 -0.471 0.000 1.048 168 V CA 1.278 63.148 62.300 -0.717 0.000 1.049 168 V CB -0.952 30.493 31.823 -0.629 0.000 0.672 168 V HN 0.357 nan 8.190 nan 0.000 0.457 169 W N 0.231 121.373 121.300 -0.262 0.000 2.467 169 W HA 0.045 4.705 4.660 0.001 0.000 0.275 169 W C 2.627 179.063 176.519 -0.138 0.000 1.239 169 W CA 1.367 58.594 57.345 -0.198 0.000 1.266 169 W CB -0.406 28.988 29.460 -0.110 0.000 1.112 169 W HN 0.460 nan 8.180 nan 0.000 0.576 170 H N -1.514 117.583 119.070 0.045 0.000 2.326 170 H HA -0.202 4.354 4.556 0.001 0.000 0.301 170 H C 2.109 177.370 175.328 -0.111 0.000 1.081 170 H CA 2.464 58.499 56.048 -0.021 0.000 1.334 170 H CB -0.546 29.218 29.762 0.003 0.000 1.385 170 H HN 0.142 nan 8.280 nan 0.000 0.504 171 H N 0.354 119.198 119.070 -0.376 0.000 2.319 171 H HA -0.083 4.473 4.556 0.001 0.000 0.299 171 H C 2.608 177.686 175.328 -0.416 0.000 1.092 171 H CA 2.108 57.893 56.048 -0.437 0.000 1.302 171 H CB -0.109 29.337 29.762 -0.527 0.000 1.373 171 H HN 0.250 nan 8.280 nan 0.000 0.497 172 R N 0.217 120.517 120.500 -0.334 0.000 2.096 172 R HA -0.139 4.201 4.340 0.001 0.000 0.235 172 R C 2.542 178.701 176.300 -0.234 0.000 1.127 172 R CA 1.571 57.473 56.100 -0.330 0.000 0.968 172 R CB -0.163 29.907 30.300 -0.382 0.000 0.861 172 R HN 0.317 nan 8.270 nan 0.000 0.440 173 R N 0.019 120.390 120.500 -0.214 0.000 2.081 173 R HA -0.091 4.250 4.340 0.001 0.000 0.235 173 R C 2.072 178.101 176.300 -0.453 0.000 1.131 173 R CA 1.519 57.416 56.100 -0.337 0.000 0.960 173 R CB -0.114 29.861 30.300 -0.542 0.000 0.856 173 R HN 0.107 nan 8.270 nan 0.000 0.436 174 V N 1.402 120.955 119.914 -0.602 0.000 2.343 174 V HA -0.260 3.861 4.120 0.001 0.000 0.247 174 V C 2.367 177.956 176.094 -0.842 0.000 1.051 174 V CA 1.695 63.553 62.300 -0.736 0.000 1.036 174 V CB -0.413 30.857 31.823 -0.922 0.000 0.654 174 V HN 0.344 nan 8.190 nan 0.000 0.451 175 L N -0.468 120.321 121.223 -0.723 0.000 2.017 175 L HA -0.151 4.189 4.340 0.001 0.000 0.208 175 L C 2.496 179.319 176.870 -0.078 0.000 1.073 175 L CA 1.195 55.770 54.840 -0.441 0.000 0.745 175 L CB -0.679 41.170 42.059 -0.349 0.000 0.894 175 L HN 0.198 nan 8.230 nan 0.000 0.432 176 V N -0.088 119.824 119.914 -0.004 0.000 2.407 176 V HA -0.272 3.849 4.120 0.001 0.000 0.248 176 V C 2.351 178.663 176.094 0.363 0.000 1.055 176 V CA 1.757 64.172 62.300 0.192 0.000 1.049 176 V CB -0.490 31.543 31.823 0.350 0.000 0.662 176 V HN 0.465 nan 8.190 nan 0.000 0.455 177 E N -1.025 119.395 120.200 0.366 0.000 2.051 177 E HA -0.226 4.124 4.350 0.001 0.000 0.192 177 E C 2.122 178.977 176.600 0.424 0.000 0.991 177 E CA 1.611 58.272 56.400 0.435 0.000 0.799 177 E CB -0.204 29.682 29.700 0.311 0.000 0.748 177 E HN 0.636 nan 8.360 nan 0.000 0.449 178 W N 0.955 122.331 121.300 0.126 0.000 2.333 178 W HA -0.129 4.531 4.660 0.001 0.000 0.316 178 W C 2.049 178.617 176.519 0.081 0.000 1.215 178 W CA 0.805 58.197 57.345 0.079 0.000 1.278 178 W CB -1.017 28.464 29.460 0.035 0.000 1.154 178 W HN 0.097 nan 8.180 nan 0.000 0.486 179 L N 0.385 121.805 121.223 0.328 0.000 2.376 179 L HA -0.069 4.272 4.340 0.001 0.000 0.219 179 L C 1.244 178.226 176.870 0.186 0.000 1.133 179 L CA 0.745 55.703 54.840 0.198 0.000 0.816 179 L CB -0.721 41.416 42.059 0.130 0.000 0.933 179 L HN -0.098 nan 8.230 nan 0.000 0.449 180 K N 0.787 121.351 120.400 0.274 0.000 3.016 180 K HA -0.230 4.091 4.320 0.001 0.000 0.262 180 K C -0.188 176.561 176.600 0.249 0.000 1.043 180 K CA 0.877 57.384 56.287 0.367 0.000 0.761 180 K CB -1.622 31.032 32.500 0.257 0.000 1.230 180 K HN 0.390 nan 8.250 nan 0.000 0.485 181 D N 0.210 120.640 120.400 0.050 0.000 2.453 181 D HA 0.252 4.893 4.640 0.001 0.000 0.238 181 D C -1.708 174.387 176.300 -0.341 0.000 1.088 181 D CA -1.992 51.941 54.000 -0.112 0.000 0.854 181 D CB 1.258 42.035 40.800 -0.039 0.000 1.076 181 D HN -0.070 nan 8.370 nan 0.000 0.533 182 P HA 0.053 nan 4.420 nan 0.000 0.274 182 P C 0.995 178.102 177.300 -0.322 0.000 1.352 182 P CA -0.007 62.696 63.100 -0.663 0.000 0.947 182 P CB 0.357 31.295 31.700 -1.270 0.000 1.437 183 S N 1.704 117.272 115.700 -0.220 0.000 2.413 183 S HA -0.267 4.203 4.470 0.001 0.000 0.237 183 S C 1.819 176.362 174.600 -0.095 0.000 1.044 183 S CA 1.779 59.902 58.200 -0.129 0.000 1.024 183 S CB -1.246 61.901 63.200 -0.087 0.000 0.829 183 S HN 0.487 nan 8.310 nan 0.000 0.475 184 Q N -0.815 118.933 119.800 -0.086 0.000 2.217 184 Q HA 0.313 4.653 4.340 0.001 0.000 0.217 184 Q C 1.128 177.132 176.000 0.007 0.000 0.844 184 Q CA -0.281 55.496 55.803 -0.042 0.000 0.957 184 Q CB 0.157 28.867 28.738 -0.046 0.000 1.127 184 Q HN 0.279 nan 8.270 nan 0.000 0.503 185 E N 1.990 122.186 120.200 -0.006 0.000 2.017 185 E HA -0.097 4.254 4.350 0.001 0.000 0.193 185 E C 2.059 178.721 176.600 0.103 0.000 0.997 185 E CA 1.020 57.485 56.400 0.109 0.000 0.804 185 E CB -0.309 29.440 29.700 0.083 0.000 0.757 185 E HN 0.397 nan 8.360 nan 0.000 0.448 186 L N 0.864 122.070 121.223 -0.028 0.000 2.081 186 L HA -0.204 4.137 4.340 0.001 0.000 0.212 186 L C 2.611 179.402 176.870 -0.131 0.000 1.080 186 L CA 1.447 56.217 54.840 -0.116 0.000 0.754 186 L CB -0.413 41.540 42.059 -0.177 0.000 0.893 186 L HN 0.212 nan 8.230 nan 0.000 0.433 187 E N -0.054 120.112 120.200 -0.057 0.000 2.107 187 E HA -0.231 4.119 4.350 0.001 0.000 0.191 187 E C 2.149 178.754 176.600 0.008 0.000 0.982 187 E CA 0.894 57.269 56.400 -0.041 0.000 0.809 187 E CB -0.027 29.668 29.700 -0.009 0.000 0.756 187 E HN 0.368 nan 8.360 nan 0.000 0.459 188 F N 1.599 121.508 119.950 -0.068 0.000 2.075 188 F HA -0.170 4.357 4.527 0.001 0.000 0.297 188 F C 1.948 177.724 175.800 -0.040 0.000 1.113 188 F CA 1.474 59.440 58.000 -0.057 0.000 1.218 188 F CB -0.354 38.611 39.000 -0.058 0.000 0.984 188 F HN -0.032 nan 8.300 nan 0.000 0.472 189 I N 0.509 120.965 120.570 -0.190 0.000 2.208 189 I HA -0.316 3.854 4.170 0.001 0.000 0.245 189 I C 2.695 178.621 176.117 -0.317 0.000 1.097 189 I CA 1.233 62.365 61.300 -0.279 0.000 1.363 189 I CB -0.994 36.949 38.000 -0.094 0.000 1.051 189 I HN 0.282 nan 8.210 nan 0.000 0.413 190 A N 0.493 123.162 122.820 -0.252 0.000 1.940 190 A HA -0.238 4.082 4.320 0.001 0.000 0.219 190 A C 1.937 179.449 177.584 -0.120 0.000 1.176 190 A CA 2.049 53.992 52.037 -0.157 0.000 0.631 190 A CB -0.521 18.395 19.000 -0.141 0.000 0.814 190 A HN 0.373 nan 8.150 nan 0.000 0.446 191 D N 0.096 120.391 120.400 -0.174 0.000 2.097 191 D HA -0.102 4.539 4.640 0.001 0.000 0.197 191 D C 1.939 178.123 176.300 -0.193 0.000 0.984 191 D CA 0.950 54.859 54.000 -0.151 0.000 0.826 191 D CB -0.310 40.404 40.800 -0.143 0.000 0.973 191 D HN 0.330 nan 8.370 nan 0.000 0.460 192 I N 1.102 121.471 120.570 -0.335 0.000 2.208 192 I HA -0.193 3.977 4.170 0.001 0.000 0.245 192 I C 2.337 178.362 176.117 -0.153 0.000 1.097 192 I CA 0.746 61.888 61.300 -0.263 0.000 1.363 192 I CB -0.850 36.959 38.000 -0.318 0.000 1.051 192 I HN 0.055 nan 8.210 nan 0.000 0.413 193 L N 0.597 121.707 121.223 -0.188 0.000 2.633 193 L HA -0.136 4.204 4.340 0.001 0.000 0.235 193 L C 1.820 178.660 176.870 -0.050 0.000 1.163 193 L CA 0.391 55.141 54.840 -0.150 0.000 0.859 193 L CB -0.552 41.359 42.059 -0.246 0.000 0.973 193 L HN 0.299 nan 8.230 nan 0.000 0.451 194 N N 0.237 118.906 118.700 -0.051 0.000 2.395 194 N HA -0.100 4.641 4.740 0.001 0.000 0.175 194 N C 1.657 177.162 175.510 -0.008 0.000 1.029 194 N CA 0.679 53.718 53.050 -0.017 0.000 0.897 194 N CB 0.224 38.699 38.487 -0.020 0.000 0.991 194 N HN 0.556 nan 8.380 nan 0.000 0.441 195 Q N -0.644 119.146 119.800 -0.018 0.000 2.360 195 Q HA 0.138 4.478 4.340 0.001 0.000 0.202 195 Q C -0.795 175.215 176.000 0.017 0.000 0.915 195 Q CA 0.377 56.179 55.803 -0.002 0.000 0.943 195 Q CB 0.557 29.289 28.738 -0.010 0.000 1.064 195 Q HN -0.110 nan 8.270 nan 0.000 0.511 196 D N -0.389 120.024 120.400 0.022 0.000 2.229 196 D HA 0.152 4.793 4.640 0.001 0.000 0.209 196 D C -0.518 175.824 176.300 0.070 0.000 1.295 196 D CA 0.025 54.056 54.000 0.052 0.000 0.913 196 D CB 0.677 41.514 40.800 0.062 0.000 1.581 196 D HN 0.068 nan 8.370 nan 0.000 0.502 197 A N 3.206 126.089 122.820 0.104 0.000 2.248 197 A HA -0.005 4.316 4.320 0.001 0.000 0.210 197 A C 1.293 179.104 177.584 0.379 0.000 1.174 197 A CA 0.765 52.914 52.037 0.187 0.000 0.750 197 A CB 0.052 19.151 19.000 0.164 0.000 0.780 197 A HN 0.391 nan 8.150 nan 0.000 0.478 198 K N -0.172 120.400 120.400 0.288 0.000 2.501 198 K HA 0.087 4.407 4.320 0.001 0.000 0.204 198 K C 0.046 176.829 176.600 0.304 0.000 1.067 198 K CA -0.417 56.067 56.287 0.328 0.000 1.060 198 K CB 0.313 32.919 32.500 0.178 0.000 0.873 198 K HN 0.287 nan 8.250 nan 0.000 0.540 199 N N 1.454 120.288 118.700 0.222 0.000 2.417 199 N HA -0.123 4.618 4.740 0.001 0.000 0.272 199 N C 0.481 176.082 175.510 0.151 0.000 1.304 199 N CA 0.516 53.652 53.050 0.143 0.000 0.906 199 N CB 0.239 38.761 38.487 0.059 0.000 1.135 199 N HN 0.203 nan 8.380 nan 0.000 0.483 200 Y N 4.655 124.941 120.300 -0.023 0.000 2.165 200 Y HA -0.247 4.304 4.550 0.001 0.000 0.286 200 Y C 2.102 177.828 175.900 -0.289 0.000 1.155 200 Y CA 1.675 59.708 58.100 -0.112 0.000 1.164 200 Y CB 0.041 38.365 38.460 -0.226 0.000 0.978 200 Y HN 0.713 nan 8.280 nan 0.000 0.513 201 H N -1.137 117.803 119.070 -0.217 0.000 2.352 201 H HA -0.173 4.384 4.556 0.001 0.000 0.299 201 H C 2.326 176.981 175.328 -1.121 0.000 1.097 201 H CA 1.304 56.902 56.048 -0.749 0.000 1.311 201 H CB -0.668 28.390 29.762 -1.174 0.000 1.377 201 H HN 0.498 nan 8.280 nan 0.000 0.504 202 A N 0.838 123.179 122.820 -0.800 0.000 1.877 202 A HA -0.171 4.149 4.320 0.001 0.000 0.216 202 A C 2.307 179.612 177.584 -0.464 0.000 1.186 202 A CA 1.321 52.913 52.037 -0.741 0.000 0.620 202 A CB -1.214 17.514 19.000 -0.453 0.000 0.822 202 A HN 0.442 nan 8.150 nan 0.000 0.443 203 W N -0.340 120.786 121.300 -0.291 0.000 2.374 203 W HA -0.116 4.544 4.660 0.001 0.000 0.288 203 W C 2.629 178.969 176.519 -0.299 0.000 1.218 203 W CA 1.382 58.567 57.345 -0.267 0.000 1.245 203 W CB -0.117 29.144 29.460 -0.331 0.000 1.126 203 W HN 0.521 nan 8.180 nan 0.000 0.545 204 Q N -0.460 119.261 119.800 -0.131 0.000 2.046 204 Q HA -0.283 4.058 4.340 0.001 0.000 0.200 204 Q C 2.092 178.094 176.000 0.004 0.000 0.975 204 Q CA 2.025 57.767 55.803 -0.101 0.000 0.836 204 Q CB -0.382 28.313 28.738 -0.072 0.000 0.896 204 Q HN 0.384 nan 8.270 nan 0.000 0.428 205 H N -0.025 118.974 119.070 -0.118 0.000 2.387 205 H HA -0.050 4.506 4.556 0.001 0.000 0.299 205 H C 2.088 177.516 175.328 0.167 0.000 1.090 205 H CA 1.918 58.012 56.048 0.077 0.000 1.332 205 H CB 0.125 29.935 29.762 0.079 0.000 1.386 205 H HN 0.124 nan 8.280 nan 0.000 0.516 206 R N 0.083 120.625 120.500 0.071 0.000 2.081 206 R HA -0.146 4.195 4.340 0.001 0.000 0.235 206 R C 2.276 178.567 176.300 -0.015 0.000 1.131 206 R CA 1.902 58.009 56.100 0.012 0.000 0.960 206 R CB -0.024 30.245 30.300 -0.051 0.000 0.856 206 R HN 0.517 nan 8.270 nan 0.000 0.436 207 Q N -1.043 118.719 119.800 -0.063 0.000 2.124 207 Q HA -0.223 4.117 4.340 0.001 0.000 0.202 207 Q C 1.689 177.688 176.000 -0.001 0.000 0.977 207 Q CA 1.624 57.300 55.803 -0.211 0.000 0.850 207 Q CB -0.214 28.154 28.738 -0.618 0.000 0.901 207 Q HN 0.472 nan 8.270 nan 0.000 0.429 208 W N 0.778 122.008 121.300 -0.116 0.000 2.354 208 W HA -0.208 4.453 4.660 0.001 0.000 0.315 208 W C 1.850 178.344 176.519 -0.042 0.000 1.206 208 W CA 1.351 58.657 57.345 -0.065 0.000 1.290 208 W CB -0.495 28.904 29.460 -0.101 0.000 1.152 208 W HN -0.187 nan 8.180 nan 0.000 0.489 209 V N 1.626 121.396 119.914 -0.239 0.000 2.255 209 V HA -0.366 3.755 4.120 0.001 0.000 0.247 209 V C 2.349 178.262 176.094 -0.302 0.000 1.051 209 V CA 2.383 64.443 62.300 -0.400 0.000 1.018 209 V CB -1.092 30.612 31.823 -0.198 0.000 0.641 209 V HN 0.256 nan 8.190 nan 0.000 0.445 210 I N -0.473 119.932 120.570 -0.275 0.000 2.194 210 I HA -0.363 3.807 4.170 0.001 0.000 0.246 210 I C 2.653 178.368 176.117 -0.670 0.000 1.093 210 I CA 2.143 63.163 61.300 -0.468 0.000 1.355 210 I CB -0.328 37.417 38.000 -0.424 0.000 1.046 210 I HN 0.390 nan 8.210 nan 0.000 0.413 211 Q N 0.723 120.287 119.800 -0.393 0.000 2.049 211 Q HA -0.257 4.084 4.340 0.001 0.000 0.198 211 Q C 2.074 177.946 176.000 -0.213 0.000 0.971 211 Q CA 1.618 57.317 55.803 -0.174 0.000 0.833 211 Q CB 0.015 28.835 28.738 0.138 0.000 0.896 211 Q HN 0.258 nan 8.270 nan 0.000 0.434 212 E N -0.489 119.451 120.200 -0.435 0.000 2.110 212 E HA -0.149 4.202 4.350 0.001 0.000 0.193 212 E C 0.374 176.536 176.600 -0.730 0.000 0.988 212 E CA 1.277 57.285 56.400 -0.652 0.000 0.804 212 E CB -0.025 28.971 29.700 -1.174 0.000 0.745 212 E HN 0.434 nan 8.360 nan 0.000 0.458 213 F N -0.051 119.675 119.950 -0.373 0.000 2.668 213 F HA 0.381 4.909 4.527 0.001 0.000 0.301 213 F C 0.368 176.048 175.800 -0.199 0.000 1.106 213 F CA -0.238 57.613 58.000 -0.248 0.000 1.289 213 F CB 0.044 38.893 39.000 -0.252 0.000 1.006 213 F HN -0.160 nan 8.300 nan 0.000 0.535 214 R N 1.929 122.365 120.500 -0.108 0.000 3.092 214 R HA -0.202 4.138 4.340 0.001 0.000 0.245 214 R C -1.220 174.989 176.300 -0.151 0.000 0.881 214 R CA 0.218 56.281 56.100 -0.062 0.000 0.614 214 R CB -1.476 28.906 30.300 0.137 0.000 1.128 214 R HN 0.472 nan 8.270 nan 0.000 0.483 215 L N 1.790 122.755 121.223 -0.429 0.000 3.048 215 L HA 0.204 4.544 4.340 0.001 0.000 0.234 215 L C 0.778 177.468 176.870 -0.301 0.000 1.318 215 L CA -0.601 54.079 54.840 -0.267 0.000 1.109 215 L CB 0.011 41.938 42.059 -0.220 0.000 1.480 215 L HN 0.377 nan 8.230 nan 0.000 0.495 216 W N -0.745 120.540 121.300 -0.025 0.000 2.523 216 W HA -0.022 4.638 4.660 0.001 0.000 0.278 216 W C 1.820 178.319 176.519 -0.033 0.000 1.236 216 W CA -0.095 57.226 57.345 -0.041 0.000 1.306 216 W CB -0.182 29.225 29.460 -0.089 0.000 1.101 216 W HN 0.297 nan 8.180 nan 0.000 0.577 217 D N 0.626 121.135 120.400 0.181 0.000 2.339 217 D HA -0.276 4.364 4.640 0.001 0.000 0.189 217 D C 0.855 177.195 176.300 0.066 0.000 1.022 217 D CA 1.990 56.047 54.000 0.094 0.000 0.884 217 D CB -0.715 40.118 40.800 0.055 0.000 0.916 217 D HN 0.419 nan 8.370 nan 0.000 0.453 218 N N -1.164 117.570 118.700 0.056 0.000 2.171 218 N HA 0.040 4.780 4.740 0.001 0.000 0.212 218 N C 1.013 176.576 175.510 0.089 0.000 1.184 218 N CA -0.162 52.920 53.050 0.053 0.000 0.888 218 N CB 0.787 39.290 38.487 0.026 0.000 1.038 218 N HN -0.044 nan 8.380 nan 0.000 0.517 219 E N 1.428 121.697 120.200 0.115 0.000 2.047 219 E HA -0.078 4.272 4.350 0.001 0.000 0.191 219 E C 1.645 178.355 176.600 0.183 0.000 0.987 219 E CA 0.778 57.287 56.400 0.182 0.000 0.799 219 E CB -0.106 29.724 29.700 0.216 0.000 0.752 219 E HN 0.200 nan 8.360 nan 0.000 0.449 220 L N 0.963 122.251 121.223 0.109 0.000 2.187 220 L HA -0.182 4.159 4.340 0.001 0.000 0.213 220 L C 2.276 179.143 176.870 -0.005 0.000 1.100 220 L CA 1.910 56.764 54.840 0.024 0.000 0.765 220 L CB -0.479 41.559 42.059 -0.035 0.000 0.904 220 L HN 0.283 nan 8.230 nan 0.000 0.437 221 Q N -2.220 117.604 119.800 0.039 0.000 2.096 221 Q HA -0.245 4.096 4.340 0.001 0.000 0.197 221 Q C 2.209 178.250 176.000 0.069 0.000 0.964 221 Q CA 1.371 57.191 55.803 0.029 0.000 0.838 221 Q CB -0.311 28.453 28.738 0.043 0.000 0.906 221 Q HN 0.607 nan 8.270 nan 0.000 0.444 222 Y N 0.590 120.893 120.300 0.004 0.000 2.181 222 Y HA -0.224 4.327 4.550 0.001 0.000 0.288 222 Y C 1.958 177.874 175.900 0.027 0.000 1.146 222 Y CA 1.402 59.516 58.100 0.023 0.000 1.164 222 Y CB -0.385 38.103 38.460 0.048 0.000 0.982 222 Y HN -0.061 nan 8.280 nan 0.000 0.515 223 V N 0.471 120.387 119.914 0.004 0.000 2.255 223 V HA -0.318 3.803 4.120 0.001 0.000 0.247 223 V C 2.159 178.129 176.094 -0.206 0.000 1.051 223 V CA 2.307 64.534 62.300 -0.123 0.000 1.018 223 V CB -0.702 31.072 31.823 -0.083 0.000 0.641 223 V HN 0.348 nan 8.190 nan 0.000 0.445 224 D N -0.690 119.612 120.400 -0.163 0.000 2.149 224 D HA -0.215 4.425 4.640 0.001 0.000 0.198 224 D C 2.199 178.435 176.300 -0.107 0.000 0.990 224 D CA 1.506 55.424 54.000 -0.137 0.000 0.839 224 D CB -0.187 40.543 40.800 -0.116 0.000 0.948 224 D HN 0.564 nan 8.370 nan 0.000 0.460 225 Q N 0.177 119.904 119.800 -0.122 0.000 2.079 225 Q HA -0.093 4.247 4.340 0.001 0.000 0.200 225 Q C 2.375 178.280 176.000 -0.158 0.000 0.974 225 Q CA 0.682 56.416 55.803 -0.115 0.000 0.840 225 Q CB -0.087 28.593 28.738 -0.097 0.000 0.898 225 Q HN 0.302 nan 8.270 nan 0.000 0.430 226 L N 0.568 121.635 121.223 -0.260 0.000 2.141 226 L HA -0.127 4.214 4.340 0.001 0.000 0.209 226 L C 2.409 179.186 176.870 -0.154 0.000 1.094 226 L CA 0.534 55.240 54.840 -0.223 0.000 0.763 226 L CB -0.240 41.650 42.059 -0.283 0.000 0.908 226 L HN 0.304 nan 8.230 nan 0.000 0.437 227 L N -0.453 120.654 121.223 -0.193 0.000 2.362 227 L HA -0.173 4.168 4.340 0.001 0.000 0.219 227 L C 2.420 179.234 176.870 -0.095 0.000 1.134 227 L CA 0.970 55.692 54.840 -0.196 0.000 0.807 227 L CB -0.239 41.626 42.059 -0.324 0.000 0.927 227 L HN 0.250 nan 8.230 nan 0.000 0.447 228 K N -0.213 120.143 120.400 -0.074 0.000 2.186 228 K HA -0.080 4.241 4.320 0.001 0.000 0.202 228 K C 1.790 178.375 176.600 -0.025 0.000 1.052 228 K CA 0.729 56.994 56.287 -0.037 0.000 0.965 228 K CB 0.172 32.654 32.500 -0.029 0.000 0.746 228 K HN 0.321 nan 8.250 nan 0.000 0.457 229 E N 0.422 120.601 120.200 -0.035 0.000 2.208 229 E HA -0.128 4.223 4.350 0.001 0.000 0.193 229 E C -0.179 176.422 176.600 0.002 0.000 0.988 229 E CA 0.741 57.131 56.400 -0.016 0.000 0.828 229 E CB 0.239 29.924 29.700 -0.025 0.000 0.763 229 E HN 0.098 nan 8.360 nan 0.000 0.478 230 D N -0.674 119.727 120.400 0.001 0.000 2.362 230 D HA -0.046 4.595 4.640 0.001 0.000 0.228 230 D C -0.047 176.281 176.300 0.047 0.000 1.326 230 D CA -0.163 53.855 54.000 0.030 0.000 0.927 230 D CB 0.741 41.565 40.800 0.040 0.000 1.501 230 D HN -0.121 nan 8.370 nan 0.000 0.519 231 V N 4.320 124.276 119.914 0.071 0.000 3.186 231 V HA -0.007 4.113 4.120 0.001 0.000 0.270 231 V C 1.627 177.889 176.094 0.281 0.000 1.149 231 V CA 1.505 63.897 62.300 0.153 0.000 1.160 231 V CB -0.350 31.555 31.823 0.138 0.000 0.758 231 V HN 0.452 nan 8.190 nan 0.000 0.516 232 R N 0.327 120.929 120.500 0.171 0.000 2.334 232 R HA 0.130 4.470 4.340 0.001 0.000 0.216 232 R C 0.673 177.060 176.300 0.146 0.000 0.905 232 R CA -0.178 56.011 56.100 0.147 0.000 1.064 232 R CB -0.124 30.234 30.300 0.097 0.000 1.046 232 R HN 0.390 nan 8.270 nan 0.000 0.508 233 N N 1.627 120.419 118.700 0.153 0.000 2.402 233 N HA -0.066 4.675 4.740 0.001 0.000 0.259 233 N C 0.481 176.075 175.510 0.140 0.000 1.167 233 N CA 0.255 53.367 53.050 0.103 0.000 0.949 233 N CB 0.619 39.141 38.487 0.057 0.000 1.212 233 N HN 0.037 nan 8.380 nan 0.000 0.493 234 N N 1.961 120.716 118.700 0.092 0.000 2.205 234 N HA -0.123 4.617 4.740 0.001 0.000 0.186 234 N C 1.087 176.568 175.510 -0.049 0.000 1.015 234 N CA 1.414 54.507 53.050 0.070 0.000 0.862 234 N CB 0.223 38.712 38.487 0.004 0.000 0.986 234 N HN 0.389 nan 8.380 nan 0.000 0.429 235 S N -1.000 114.570 115.700 -0.215 0.000 2.382 235 S HA -0.071 4.400 4.470 0.001 0.000 0.228 235 S C 1.964 176.059 174.600 -0.841 0.000 1.027 235 S CA 0.957 58.785 58.200 -0.619 0.000 0.991 235 S CB -0.207 62.456 63.200 -0.895 0.000 0.823 235 S HN 0.185 nan 8.310 nan 0.000 0.469 236 V N -0.186 119.398 119.914 -0.549 0.000 2.453 236 V HA -0.106 4.015 4.120 0.001 0.000 0.247 236 V C 1.844 177.717 176.094 -0.368 0.000 1.048 236 V CA 1.192 63.196 62.300 -0.494 0.000 1.049 236 V CB -0.758 30.877 31.823 -0.313 0.000 0.672 236 V HN 0.565 nan 8.190 nan 0.000 0.457 237 W N 0.607 121.758 121.300 -0.248 0.000 2.363 237 W HA -0.161 4.499 4.660 0.001 0.000 0.296 237 W C 2.501 178.940 176.519 -0.132 0.000 1.212 237 W CA 1.730 58.938 57.345 -0.227 0.000 1.260 237 W CB -0.495 28.852 29.460 -0.188 0.000 1.131 237 W HN 0.308 nan 8.180 nan 0.000 0.530 238 N N 0.121 118.851 118.700 0.049 0.000 2.142 238 N HA -0.229 4.511 4.740 0.001 0.000 0.186 238 N C 1.726 177.293 175.510 0.095 0.000 1.023 238 N CA 1.656 54.741 53.050 0.058 0.000 0.852 238 N CB -0.384 38.045 38.487 -0.095 0.000 0.998 238 N HN 0.004 nan 8.380 nan 0.000 0.424 239 Q N 0.761 120.503 119.800 -0.097 0.000 2.135 239 Q HA -0.072 4.269 4.340 0.001 0.000 0.204 239 Q C 2.087 178.228 176.000 0.234 0.000 0.981 239 Q CA 1.404 57.253 55.803 0.076 0.000 0.856 239 Q CB -0.230 28.479 28.738 -0.049 0.000 0.902 239 Q HN 0.330 nan 8.270 nan 0.000 0.425 240 R N -0.996 119.549 120.500 0.074 0.000 2.073 240 R HA -0.206 4.134 4.340 0.001 0.000 0.234 240 R C 2.359 178.819 176.300 0.267 0.000 1.134 240 R CA 1.674 57.807 56.100 0.056 0.000 0.952 240 R CB -0.528 29.645 30.300 -0.212 0.000 0.850 240 R HN 0.514 nan 8.270 nan 0.000 0.433 241 H N -0.170 119.115 119.070 0.357 0.000 2.387 241 H HA -0.185 4.372 4.556 0.001 0.000 0.299 241 H C 1.852 177.411 175.328 0.385 0.000 1.090 241 H CA 1.863 58.223 56.048 0.521 0.000 1.332 241 H CB -0.297 29.776 29.762 0.517 0.000 1.386 241 H HN 0.235 nan 8.280 nan 0.000 0.516 242 F N 1.262 121.428 119.950 0.360 0.000 2.069 242 F HA -0.219 4.309 4.527 0.001 0.000 0.298 242 F C 2.406 178.357 175.800 0.252 0.000 1.113 242 F CA 1.686 59.871 58.000 0.308 0.000 1.214 242 F CB -0.916 38.250 39.000 0.277 0.000 0.978 242 F HN -0.028 nan 8.300 nan 0.000 0.474 243 V N 1.200 121.169 119.914 0.091 0.000 2.237 243 V HA -0.329 3.792 4.120 0.001 0.000 0.245 243 V C 2.559 178.508 176.094 -0.242 0.000 1.046 243 V CA 2.320 64.603 62.300 -0.029 0.000 1.007 243 V CB -0.718 31.190 31.823 0.142 0.000 0.638 243 V HN 0.408 nan 8.190 nan 0.000 0.445 244 I N 1.183 121.641 120.570 -0.186 0.000 2.127 244 I HA -0.251 3.920 4.170 0.001 0.000 0.241 244 I C 2.619 178.465 176.117 -0.452 0.000 1.075 244 I CA 2.059 63.141 61.300 -0.363 0.000 1.334 244 I CB -0.637 37.089 38.000 -0.457 0.000 1.040 244 I HN 0.500 nan 8.210 nan 0.000 0.405 245 S N 0.272 115.772 115.700 -0.334 0.000 2.507 245 S HA -0.077 4.394 4.470 0.001 0.000 0.235 245 S C 1.416 175.835 174.600 -0.302 0.000 0.988 245 S CA 0.826 58.886 58.200 -0.233 0.000 0.944 245 S CB -0.388 62.741 63.200 -0.119 0.000 0.762 245 S HN 0.438 nan 8.310 nan 0.000 0.526 246 N N 1.178 119.572 118.700 -0.512 0.000 2.230 246 N HA 0.144 4.885 4.740 0.001 0.000 0.202 246 N C 0.950 175.883 175.510 -0.962 0.000 1.119 246 N CA 0.999 53.583 53.050 -0.776 0.000 0.851 246 N CB 0.938 38.678 38.487 -1.245 0.000 0.990 246 N HN 0.819 nan 8.380 nan 0.000 0.497 247 T N -3.562 110.583 114.554 -0.682 0.000 2.977 247 T HA -0.012 4.339 4.350 0.001 0.000 0.152 247 T C 1.841 176.320 174.700 -0.367 0.000 0.867 247 T CA 0.741 62.501 62.100 -0.567 0.000 0.917 247 T CB -0.544 68.026 68.868 -0.496 0.000 2.051 247 T HN -0.018 nan 8.240 nan 0.000 0.350 248 T N -0.051 114.310 114.554 -0.323 0.000 2.867 248 T HA 0.398 4.749 4.350 0.001 0.000 0.268 248 T C 1.537 176.081 174.700 -0.259 0.000 1.057 248 T CA 1.217 63.162 62.100 -0.259 0.000 1.136 248 T CB -1.403 67.318 68.868 -0.245 0.000 0.874 248 T HN 1.844 nan 8.240 nan 0.000 0.466 249 G N 0.305 108.902 108.800 -0.338 0.000 2.796 249 G HA2 -0.166 3.794 3.960 0.001 0.000 0.571 249 G HA3 -0.166 3.794 3.960 0.001 0.000 0.571 249 G C -0.234 174.462 174.900 -0.340 0.000 1.370 249 G CA -0.129 44.814 45.100 -0.261 0.000 0.856 249 G HN 0.378 nan 8.290 nan 0.000 0.538 250 Y N 0.160 120.400 120.300 -0.100 0.000 2.507 250 Y HA 0.341 4.892 4.550 0.001 0.000 0.254 250 Y C 2.684 178.559 175.900 -0.040 0.000 1.171 250 Y CA 0.880 58.936 58.100 -0.074 0.000 1.238 250 Y CB 0.908 39.321 38.460 -0.079 0.000 1.148 250 Y HN 0.423 nan 8.280 nan 0.000 0.525 251 S N -0.598 115.142 115.700 0.068 0.000 2.428 251 S HA -0.126 4.345 4.470 0.001 0.000 0.230 251 S C 0.572 175.189 174.600 0.028 0.000 1.014 251 S CA 0.675 58.905 58.200 0.050 0.000 0.957 251 S CB -0.228 62.986 63.200 0.025 0.000 0.784 251 S HN 0.363 nan 8.310 nan 0.000 0.499 252 D N 1.729 122.125 120.400 -0.007 0.000 2.346 252 D HA 0.072 4.713 4.640 0.001 0.000 0.267 252 D C 1.007 177.312 176.300 0.009 0.000 1.320 252 D CA 0.018 54.010 54.000 -0.015 0.000 0.951 252 D CB 0.231 41.000 40.800 -0.051 0.000 1.079 252 D HN 0.083 nan 8.370 nan 0.000 0.509 253 R N 2.881 123.399 120.500 0.029 0.000 2.185 253 R HA -0.231 4.110 4.340 0.001 0.000 0.247 253 R C 1.842 178.163 176.300 0.035 0.000 1.159 253 R CA 1.476 57.605 56.100 0.050 0.000 0.988 253 R CB -0.097 30.236 30.300 0.055 0.000 0.871 253 R HN 0.520 nan 8.270 nan 0.000 0.458 254 A N 0.360 123.187 122.820 0.012 0.000 1.898 254 A HA -0.101 4.220 4.320 0.001 0.000 0.216 254 A C 2.313 179.894 177.584 -0.005 0.000 1.181 254 A CA 1.346 53.385 52.037 0.002 0.000 0.620 254 A CB -0.333 18.660 19.000 -0.012 0.000 0.819 254 A HN 0.119 nan 8.150 nan 0.000 0.442 255 V N -0.238 119.660 119.914 -0.026 0.000 2.307 255 V HA -0.196 3.924 4.120 0.001 0.000 0.245 255 V C 2.453 178.550 176.094 0.006 0.000 1.045 255 V CA 1.734 64.002 62.300 -0.053 0.000 1.024 255 V CB -0.940 30.799 31.823 -0.139 0.000 0.651 255 V HN 0.549 nan 8.190 nan 0.000 0.449 256 L N 0.599 121.854 121.223 0.052 0.000 2.013 256 L HA -0.245 4.096 4.340 0.001 0.000 0.212 256 L C 2.471 179.384 176.870 0.072 0.000 1.073 256 L CA 2.498 57.407 54.840 0.116 0.000 0.753 256 L CB -0.768 41.352 42.059 0.102 0.000 0.890 256 L HN 0.505 nan 8.230 nan 0.000 0.432 257 E N -0.689 119.541 120.200 0.051 0.000 2.051 257 E HA -0.299 4.052 4.350 0.001 0.000 0.192 257 E C 2.454 179.086 176.600 0.052 0.000 0.991 257 E CA 1.215 57.641 56.400 0.043 0.000 0.799 257 E CB -0.252 29.473 29.700 0.040 0.000 0.748 257 E HN 0.493 nan 8.360 nan 0.000 0.449 258 R N 0.295 120.824 120.500 0.047 0.000 2.103 258 R HA -0.187 4.153 4.340 0.001 0.000 0.242 258 R C 2.100 178.470 176.300 0.117 0.000 1.142 258 R CA 1.800 57.934 56.100 0.055 0.000 0.960 258 R CB -0.053 30.254 30.300 0.012 0.000 0.858 258 R HN 0.167 nan 8.270 nan 0.000 0.439 259 E N 0.067 120.352 120.200 0.142 0.000 2.047 259 E HA -0.120 4.230 4.350 0.001 0.000 0.191 259 E C 2.125 178.894 176.600 0.281 0.000 0.987 259 E CA 1.138 57.703 56.400 0.276 0.000 0.799 259 E CB -0.298 29.616 29.700 0.358 0.000 0.752 259 E HN 0.201 nan 8.360 nan 0.000 0.449 260 V N 1.471 121.466 119.914 0.135 0.000 2.392 260 V HA -0.270 3.850 4.120 0.001 0.000 0.249 260 V C 2.544 178.662 176.094 0.039 0.000 1.059 260 V CA 1.894 64.220 62.300 0.043 0.000 1.051 260 V CB -0.462 31.332 31.823 -0.047 0.000 0.658 260 V HN 0.195 nan 8.190 nan 0.000 0.455 261 Q N -0.614 119.225 119.800 0.065 0.000 2.046 261 Q HA -0.226 4.115 4.340 0.001 0.000 0.200 261 Q C 2.068 178.113 176.000 0.075 0.000 0.975 261 Q CA 2.051 57.880 55.803 0.044 0.000 0.836 261 Q CB -0.662 28.107 28.738 0.053 0.000 0.896 261 Q HN 0.715 nan 8.270 nan 0.000 0.428 262 Y N 0.382 120.702 120.300 0.034 0.000 2.114 262 Y HA -0.259 4.292 4.550 0.001 0.000 0.282 262 Y C 2.075 178.020 175.900 0.076 0.000 1.165 262 Y CA 2.350 60.477 58.100 0.045 0.000 1.148 262 Y CB -0.628 37.869 38.460 0.061 0.000 0.972 262 Y HN 0.156 nan 8.280 nan 0.000 0.504 263 T N 1.226 115.855 114.554 0.126 0.000 2.708 263 T HA -0.184 4.166 4.350 0.001 0.000 0.266 263 T C 2.065 176.648 174.700 -0.195 0.000 1.037 263 T CA 1.775 63.906 62.100 0.052 0.000 1.146 263 T CB -0.643 68.341 68.868 0.193 0.000 0.865 263 T HN 0.324 nan 8.240 nan 0.000 0.435 264 L N 0.880 121.978 121.223 -0.208 0.000 2.127 264 L HA -0.121 4.220 4.340 0.001 0.000 0.211 264 L C 2.820 179.543 176.870 -0.245 0.000 1.089 264 L CA 1.025 55.692 54.840 -0.287 0.000 0.757 264 L CB -0.503 41.420 42.059 -0.227 0.000 0.899 264 L HN 0.165 nan 8.230 nan 0.000 0.434 265 E N -0.450 119.632 120.200 -0.197 0.000 2.072 265 E HA -0.154 4.197 4.350 0.001 0.000 0.191 265 E C 2.257 178.745 176.600 -0.186 0.000 0.985 265 E CA 1.054 57.349 56.400 -0.174 0.000 0.801 265 E CB -0.167 29.444 29.700 -0.149 0.000 0.750 265 E HN 0.370 nan 8.360 nan 0.000 0.452 266 M N 0.089 119.543 119.600 -0.243 0.000 2.175 266 M HA -0.023 4.457 4.480 0.001 0.000 0.264 266 M C 2.429 178.656 176.300 -0.123 0.000 1.063 266 M CA 0.900 56.102 55.300 -0.163 0.000 1.119 266 M CB -0.770 31.777 32.600 -0.088 0.000 1.377 266 M HN 0.075 nan 8.290 nan 0.000 0.415 267 I N 0.042 120.474 120.570 -0.231 0.000 2.226 267 I HA -0.318 3.853 4.170 0.001 0.000 0.245 267 I C 2.249 178.319 176.117 -0.078 0.000 1.100 267 I CA 1.292 62.436 61.300 -0.260 0.000 1.374 267 I CB -0.352 37.296 38.000 -0.588 0.000 1.057 267 I HN 0.313 nan 8.210 nan 0.000 0.413 268 K N 0.261 120.582 120.400 -0.132 0.000 2.147 268 K HA -0.163 4.157 4.320 0.001 0.000 0.205 268 K C 1.925 178.612 176.600 0.146 0.000 1.049 268 K CA 1.131 57.383 56.287 -0.059 0.000 0.936 268 K CB -0.056 32.337 32.500 -0.179 0.000 0.722 268 K HN 0.120 nan 8.250 nan 0.000 0.446 269 L N -0.227 121.028 121.223 0.054 0.000 2.109 269 L HA -0.067 4.273 4.340 0.001 0.000 0.207 269 L C 0.511 177.436 176.870 0.092 0.000 1.086 269 L CA 1.217 56.096 54.840 0.065 0.000 0.760 269 L CB 0.303 42.374 42.059 0.020 0.000 0.910 269 L HN -0.154 nan 8.230 nan 0.000 0.437 270 V N -0.446 119.528 119.914 0.101 0.000 2.558 270 V HA 0.202 4.323 4.120 0.001 0.000 0.261 270 V C -1.798 174.406 176.094 0.182 0.000 0.958 270 V CA -0.758 61.621 62.300 0.132 0.000 0.852 270 V CB 1.211 33.100 31.823 0.110 0.000 1.067 270 V HN 0.029 nan 8.190 nan 0.000 0.468 271 P HA -0.160 nan 4.420 nan 0.000 0.218 271 P C 0.605 178.201 177.300 0.492 0.000 1.146 271 P CA 1.263 64.593 63.100 0.383 0.000 0.813 271 P CB 0.045 31.977 31.700 0.386 0.000 0.778 272 H N -0.203 119.048 119.070 0.303 0.000 2.726 272 H HA 0.385 4.941 4.556 0.001 0.000 0.244 272 H C -0.594 174.913 175.328 0.298 0.000 1.669 272 H CA -0.552 55.712 56.048 0.360 0.000 1.293 272 H CB -1.177 28.725 29.762 0.233 0.000 1.640 272 H HN -0.185 nan 8.280 nan 0.000 0.553 273 N N 2.578 121.336 118.700 0.098 0.000 2.621 273 N HA 0.013 4.753 4.740 0.001 0.000 0.271 273 N C 0.612 175.901 175.510 -0.367 0.000 1.181 273 N CA -0.385 52.603 53.050 -0.103 0.000 0.805 273 N CB 0.819 39.283 38.487 -0.039 0.000 1.351 273 N HN 0.654 nan 8.380 nan 0.000 0.539 274 E N 1.250 120.989 120.200 -0.769 0.000 2.097 274 E HA -0.190 4.160 4.350 0.001 0.000 0.196 274 E C 0.754 177.074 176.600 -0.466 0.000 1.000 274 E CA 1.527 57.367 56.400 -0.934 0.000 0.804 274 E CB 0.303 29.569 29.700 -0.723 0.000 0.740 274 E HN 0.603 nan 8.360 nan 0.000 0.454 275 S N 0.316 115.761 115.700 -0.425 0.000 2.359 275 S HA -0.241 4.230 4.470 0.001 0.000 0.222 275 S C 2.061 176.105 174.600 -0.928 0.000 1.038 275 S CA 1.261 59.139 58.200 -0.535 0.000 1.051 275 S CB -0.436 62.474 63.200 -0.484 0.000 0.944 275 S HN 0.513 nan 8.310 nan 0.000 0.433 276 A N 0.501 122.619 122.820 -1.170 0.000 1.883 276 A HA -0.165 4.156 4.320 0.001 0.000 0.217 276 A C 1.895 179.028 177.584 -0.750 0.000 1.186 276 A CA 1.653 52.846 52.037 -1.408 0.000 0.624 276 A CB -1.158 17.296 19.000 -0.910 0.000 0.822 276 A HN 0.686 nan 8.150 nan 0.000 0.444 277 W N 0.197 121.234 121.300 -0.438 0.000 2.388 277 W HA -0.105 4.556 4.660 0.001 0.000 0.294 277 W C 2.127 178.589 176.519 -0.095 0.000 1.212 277 W CA 1.100 58.325 57.345 -0.200 0.000 1.271 277 W CB -0.295 29.082 29.460 -0.139 0.000 1.126 277 W HN 0.324 nan 8.180 nan 0.000 0.535 278 N N -0.836 117.872 118.700 0.015 0.000 2.188 278 N HA -0.223 4.517 4.740 0.001 0.000 0.184 278 N C 1.375 176.900 175.510 0.026 0.000 1.018 278 N CA 1.361 54.420 53.050 0.014 0.000 0.858 278 N CB -1.049 37.404 38.487 -0.057 0.000 0.989 278 N HN 0.215 nan 8.380 nan 0.000 0.426 279 Y N 1.243 121.442 120.300 -0.169 0.000 2.163 279 Y HA -0.107 4.443 4.550 0.001 0.000 0.288 279 Y C 2.223 178.116 175.900 -0.011 0.000 1.136 279 Y CA 0.991 59.057 58.100 -0.057 0.000 1.147 279 Y CB -0.633 37.817 38.460 -0.017 0.000 0.987 279 Y HN -0.009 nan 8.280 nan 0.000 0.509 280 L N 1.257 122.477 121.223 -0.004 0.000 1.990 280 L HA -0.232 4.109 4.340 0.001 0.000 0.213 280 L C 2.480 179.402 176.870 0.088 0.000 1.072 280 L CA 2.571 57.390 54.840 -0.035 0.000 0.755 280 L CB -1.015 40.975 42.059 -0.114 0.000 0.889 280 L HN 0.295 nan 8.230 nan 0.000 0.432 281 K N -1.056 119.520 120.400 0.295 0.000 2.097 281 K HA -0.108 4.212 4.320 0.001 0.000 0.206 281 K C 1.982 178.552 176.600 -0.050 0.000 1.049 281 K CA 1.246 57.626 56.287 0.154 0.000 0.933 281 K CB -0.594 31.914 32.500 0.013 0.000 0.717 281 K HN 0.507 nan 8.250 nan 0.000 0.442 282 G N 2.236 110.984 108.800 -0.087 0.000 2.459 282 G HA2 -0.257 3.704 3.960 0.001 0.000 0.217 282 G HA3 -0.257 3.704 3.960 0.001 0.000 0.217 282 G C 1.455 176.219 174.900 -0.227 0.000 1.183 282 G CA 1.205 46.212 45.100 -0.155 0.000 0.776 282 G HN 0.545 nan 8.290 nan 0.000 0.552 283 I N -2.030 118.318 120.570 -0.371 0.000 3.444 283 I HA 0.276 4.447 4.170 0.001 0.000 0.287 283 I C 1.745 177.678 176.117 -0.306 0.000 1.302 283 I CA 0.742 61.743 61.300 -0.498 0.000 1.368 283 I CB -0.032 37.477 38.000 -0.818 0.000 1.048 283 I HN 0.130 nan 8.210 nan 0.000 0.487 284 L N 0.453 121.557 121.223 -0.198 0.000 2.766 284 L HA 0.082 4.423 4.340 0.001 0.000 0.241 284 L C 2.591 179.433 176.870 -0.047 0.000 1.080 284 L CA 0.313 55.065 54.840 -0.146 0.000 0.909 284 L CB -0.287 41.667 42.059 -0.176 0.000 1.277 284 L HN 0.260 nan 8.230 nan 0.000 0.510 285 Q N 0.570 120.327 119.800 -0.072 0.000 2.197 285 Q HA -0.265 4.075 4.340 0.001 0.000 0.207 285 Q C 0.830 176.819 176.000 -0.017 0.000 0.984 285 Q CA 2.198 57.966 55.803 -0.059 0.000 0.869 285 Q CB -0.166 28.520 28.738 -0.088 0.000 0.906 285 Q HN 0.378 nan 8.270 nan 0.000 0.426 286 D N 0.527 120.918 120.400 -0.013 0.000 2.249 286 D HA -0.058 4.583 4.640 0.001 0.000 0.205 286 D C 1.831 178.155 176.300 0.040 0.000 0.962 286 D CA 0.745 54.751 54.000 0.009 0.000 0.860 286 D CB 0.044 40.845 40.800 0.001 0.000 0.955 286 D HN 0.423 nan 8.370 nan 0.000 0.505 287 R N 0.342 120.887 120.500 0.076 0.000 2.240 287 R HA 0.224 4.564 4.340 0.001 0.000 0.203 287 R C 0.748 177.130 176.300 0.137 0.000 1.011 287 R CA 0.639 56.814 56.100 0.125 0.000 1.007 287 R CB -0.136 30.293 30.300 0.215 0.000 0.911 287 R HN 0.015 nan 8.270 nan 0.000 0.468 288 G N 1.702 110.587 108.800 0.142 0.000 3.199 288 G HA2 -0.118 3.843 3.960 0.001 0.000 0.680 288 G HA3 -0.118 3.843 3.960 0.001 0.000 0.680 288 G C 0.252 175.274 174.900 0.202 0.000 1.197 288 G CA -0.506 44.663 45.100 0.114 0.000 1.143 288 G HN 0.110 nan 8.290 nan 0.000 0.492 289 L N 1.370 122.676 121.223 0.137 0.000 2.129 289 L HA -0.179 4.161 4.340 0.001 0.000 0.212 289 L C 3.058 180.052 176.870 0.207 0.000 1.087 289 L CA 2.313 57.260 54.840 0.177 0.000 0.757 289 L CB -0.415 41.645 42.059 0.001 0.000 0.896 289 L HN 0.861 nan 8.230 nan 0.000 0.434 290 S N -0.735 115.027 115.700 0.103 0.000 2.515 290 S HA -0.106 4.364 4.470 0.001 0.000 0.231 290 S C 1.805 176.418 174.600 0.022 0.000 0.987 290 S CA 0.293 58.533 58.200 0.067 0.000 0.936 290 S CB -0.280 62.944 63.200 0.040 0.000 0.766 290 S HN 0.398 nan 8.310 nan 0.000 0.528 291 R N -0.058 120.415 120.500 -0.044 0.000 2.323 291 R HA 0.152 4.492 4.340 0.001 0.000 0.198 291 R C -0.623 175.335 176.300 -0.571 0.000 0.988 291 R CA 0.363 56.281 56.100 -0.303 0.000 1.041 291 R CB -0.070 29.980 30.300 -0.416 0.000 0.926 291 R HN 0.536 nan 8.270 nan 0.000 0.476 292 Y N 0.162 120.482 120.300 0.034 0.000 2.658 292 Y HA 0.225 4.775 4.550 0.001 0.000 0.362 292 Y C -1.535 174.385 175.900 0.033 0.000 1.017 292 Y CA -2.554 55.567 58.100 0.035 0.000 1.134 292 Y CB 0.929 39.416 38.460 0.045 0.000 1.144 292 Y HN -0.032 nan 8.280 nan 0.000 0.655 293 P HA -0.245 nan 4.420 nan 0.000 0.216 293 P C 0.666 178.010 177.300 0.075 0.000 1.154 293 P CA 1.689 64.829 63.100 0.067 0.000 0.865 293 P CB 0.588 32.308 31.700 0.033 0.000 0.789 294 N N -0.539 118.210 118.700 0.081 0.000 2.381 294 N HA -0.081 4.659 4.740 0.001 0.000 0.182 294 N C 1.747 177.291 175.510 0.056 0.000 1.025 294 N CA 0.412 53.499 53.050 0.062 0.000 0.888 294 N CB -0.997 37.524 38.487 0.057 0.000 0.965 294 N HN 0.141 nan 8.380 nan 0.000 0.438 295 L N 0.469 121.744 121.223 0.086 0.000 2.072 295 L HA 0.035 4.375 4.340 0.001 0.000 0.205 295 L C 1.902 178.793 176.870 0.035 0.000 1.079 295 L CA 1.073 55.942 54.840 0.048 0.000 0.752 295 L CB -0.865 41.244 42.059 0.084 0.000 0.906 295 L HN 0.070 nan 8.230 nan 0.000 0.436 296 L N 0.126 121.388 121.223 0.066 0.000 2.012 296 L HA -0.226 4.114 4.340 0.001 0.000 0.210 296 L C 2.238 179.124 176.870 0.027 0.000 1.073 296 L CA 1.878 56.741 54.840 0.038 0.000 0.748 296 L CB -1.284 40.798 42.059 0.038 0.000 0.891 296 L HN 0.390 nan 8.230 nan 0.000 0.431 297 N N -0.528 118.193 118.700 0.035 0.000 2.142 297 N HA -0.180 4.561 4.740 0.001 0.000 0.186 297 N C 1.820 177.341 175.510 0.017 0.000 1.023 297 N CA 1.485 54.553 53.050 0.031 0.000 0.852 297 N CB -0.228 38.279 38.487 0.033 0.000 0.998 297 N HN 0.582 nan 8.380 nan 0.000 0.424 298 Q N 0.589 120.392 119.800 0.005 0.000 2.135 298 Q HA -0.046 4.295 4.340 0.001 0.000 0.204 298 Q C 2.239 178.229 176.000 -0.016 0.000 0.981 298 Q CA 0.857 56.652 55.803 -0.014 0.000 0.856 298 Q CB -0.073 28.644 28.738 -0.035 0.000 0.902 298 Q HN 0.381 nan 8.270 nan 0.000 0.425 299 L N 0.177 121.391 121.223 -0.014 0.000 2.056 299 L HA -0.184 4.156 4.340 0.001 0.000 0.207 299 L C 2.292 179.179 176.870 0.028 0.000 1.078 299 L CA 0.842 55.687 54.840 0.007 0.000 0.749 299 L CB -0.400 41.659 42.059 0.000 0.000 0.901 299 L HN 0.275 nan 8.230 nan 0.000 0.433 300 L N -0.377 120.860 121.223 0.024 0.000 2.187 300 L HA -0.240 4.100 4.340 0.001 0.000 0.213 300 L C 2.073 178.965 176.870 0.036 0.000 1.100 300 L CA 0.963 55.823 54.840 0.034 0.000 0.765 300 L CB -0.503 41.582 42.059 0.044 0.000 0.904 300 L HN 0.338 nan 8.230 nan 0.000 0.437 301 D N -0.246 120.172 120.400 0.031 0.000 2.162 301 D HA -0.076 4.564 4.640 0.001 0.000 0.205 301 D C 2.397 178.727 176.300 0.050 0.000 0.964 301 D CA 0.817 54.837 54.000 0.034 0.000 0.847 301 D CB 0.051 40.865 40.800 0.022 0.000 0.988 301 D HN 0.265 nan 8.370 nan 0.000 0.480 302 L N 0.833 122.084 121.223 0.047 0.000 2.083 302 L HA -0.222 4.119 4.340 0.001 0.000 0.209 302 L C 2.608 179.561 176.870 0.139 0.000 1.083 302 L CA 0.928 55.819 54.840 0.085 0.000 0.752 302 L CB -0.301 41.781 42.059 0.039 0.000 0.899 302 L HN 0.065 nan 8.230 nan 0.000 0.433 303 Q N 0.262 120.116 119.800 0.090 0.000 2.028 303 Q HA -0.276 4.065 4.340 0.001 0.000 0.213 303 Q C -0.446 175.593 176.000 0.065 0.000 1.017 303 Q CA 2.995 58.838 55.803 0.067 0.000 0.875 303 Q CB -0.951 27.808 28.738 0.035 0.000 0.962 303 Q HN 0.270 nan 8.270 nan 0.000 0.413 304 P HA -0.220 nan 4.420 nan 0.000 0.215 304 P C 1.316 178.640 177.300 0.040 0.000 1.163 304 P CA 2.546 65.670 63.100 0.040 0.000 0.894 304 P CB -0.120 31.603 31.700 0.039 0.000 0.791 305 S N -2.800 112.946 115.700 0.076 0.000 2.412 305 S HA -0.036 4.434 4.470 0.001 0.000 0.223 305 S C 1.197 175.762 174.600 -0.058 0.000 1.048 305 S CA 0.472 58.677 58.200 0.009 0.000 0.954 305 S CB -1.187 62.023 63.200 0.017 0.000 0.840 305 S HN 0.206 nan 8.310 nan 0.000 0.503 306 H N 1.702 120.806 119.070 0.056 0.000 2.550 306 H HA 0.569 5.126 4.556 0.001 0.000 0.304 306 H C 0.270 175.663 175.328 0.108 0.000 1.086 306 H CA -0.285 55.819 56.048 0.093 0.000 1.089 306 H CB -0.141 29.690 29.762 0.115 0.000 1.528 306 H HN 0.331 nan 8.280 nan 0.000 0.539 307 S N 1.443 117.224 115.700 0.136 0.000 2.573 307 S HA 0.404 4.875 4.470 0.001 0.000 0.277 307 S C 0.347 174.977 174.600 0.050 0.000 1.346 307 S CA 0.129 58.367 58.200 0.065 0.000 1.034 307 S CB 0.286 63.492 63.200 0.009 0.000 0.879 307 S HN 0.605 nan 8.310 nan 0.000 0.528 308 S N 2.654 118.328 115.700 -0.043 0.000 2.611 308 S HA 0.466 4.937 4.470 0.001 0.000 0.270 308 S C -2.654 171.773 174.600 -0.288 0.000 1.131 308 S CA -0.883 57.271 58.200 -0.078 0.000 0.826 308 S CB 1.308 64.543 63.200 0.059 0.000 1.095 308 S HN 0.473 nan 8.310 nan 0.000 0.461 309 P HA -0.099 nan 4.420 nan 0.000 0.220 309 P C 0.969 177.953 177.300 -0.526 0.000 1.148 309 P CA 1.251 64.073 63.100 -0.464 0.000 0.803 309 P CB -0.284 31.149 31.700 -0.446 0.000 0.782 310 Y N -0.240 119.800 120.300 -0.433 0.000 2.200 310 Y HA -0.100 4.451 4.550 0.001 0.000 0.290 310 Y C 2.837 178.098 175.900 -1.066 0.000 1.137 310 Y CA 0.257 57.936 58.100 -0.702 0.000 1.163 310 Y CB -0.940 36.914 38.460 -1.010 0.000 0.988 310 Y HN -0.135 nan 8.280 nan 0.000 0.518 311 L N -0.176 120.376 121.223 -1.117 0.000 2.027 311 L HA -0.209 4.132 4.340 0.001 0.000 0.206 311 L C 2.105 178.736 176.870 -0.398 0.000 1.074 311 L CA 1.104 55.336 54.840 -1.013 0.000 0.745 311 L CB -0.333 41.417 42.059 -0.515 0.000 0.898 311 L HN 0.187 nan 8.230 nan 0.000 0.433 312 I N 0.661 121.035 120.570 -0.326 0.000 2.163 312 I HA -0.286 3.885 4.170 0.001 0.000 0.243 312 I C 2.884 178.858 176.117 -0.239 0.000 1.085 312 I CA 1.616 62.767 61.300 -0.248 0.000 1.347 312 I CB -1.928 35.891 38.000 -0.301 0.000 1.044 312 I HN 0.340 nan 8.210 nan 0.000 0.408 313 A N 0.388 123.049 122.820 -0.264 0.000 1.933 313 A HA -0.246 4.075 4.320 0.001 0.000 0.218 313 A C 2.342 179.916 177.584 -0.017 0.000 1.175 313 A CA 1.311 53.257 52.037 -0.151 0.000 0.628 313 A CB -1.098 17.938 19.000 0.061 0.000 0.814 313 A HN 0.381 nan 8.150 nan 0.000 0.444 314 F N 0.321 120.186 119.950 -0.141 0.000 2.134 314 F HA -0.144 4.384 4.527 0.001 0.000 0.299 314 F C 1.961 177.701 175.800 -0.099 0.000 1.097 314 F CA 1.601 59.570 58.000 -0.051 0.000 1.264 314 F CB -0.094 38.921 39.000 0.025 0.000 1.001 314 F HN 0.148 nan 8.300 nan 0.000 0.479 315 L N -0.876 120.396 121.223 0.082 0.000 2.017 315 L HA -0.236 4.104 4.340 0.001 0.000 0.208 315 L C 2.323 179.047 176.870 -0.245 0.000 1.073 315 L CA 0.964 55.716 54.840 -0.146 0.000 0.745 315 L CB -0.912 41.053 42.059 -0.158 0.000 0.894 315 L HN -0.031 nan 8.230 nan 0.000 0.432 316 V N -0.207 119.656 119.914 -0.085 0.000 2.332 316 V HA -0.320 3.800 4.120 0.001 0.000 0.248 316 V C 2.076 178.167 176.094 -0.004 0.000 1.055 316 V CA 1.990 64.298 62.300 0.013 0.000 1.038 316 V CB -0.595 31.225 31.823 -0.005 0.000 0.651 316 V HN 0.461 nan 8.190 nan 0.000 0.450 317 D N -0.284 120.076 120.400 -0.067 0.000 2.219 317 D HA -0.073 4.568 4.640 0.001 0.000 0.205 317 D C 2.077 178.298 176.300 -0.131 0.000 0.970 317 D CA 1.121 55.056 54.000 -0.107 0.000 0.851 317 D CB -0.034 40.637 40.800 -0.216 0.000 0.943 317 D HN 0.419 nan 8.370 nan 0.000 0.488 318 I N -0.077 120.391 120.570 -0.170 0.000 2.193 318 I HA -0.267 3.904 4.170 0.001 0.000 0.240 318 I C 2.206 178.281 176.117 -0.071 0.000 1.084 318 I CA 0.914 62.133 61.300 -0.135 0.000 1.365 318 I CB -0.361 37.539 38.000 -0.167 0.000 1.064 318 I HN 0.016 nan 8.210 nan 0.000 0.410 319 Y N 0.737 121.029 120.300 -0.014 0.000 2.207 319 Y HA -0.275 4.275 4.550 0.001 0.000 0.287 319 Y C 2.753 178.602 175.900 -0.086 0.000 1.156 319 Y CA 0.810 58.883 58.100 -0.045 0.000 1.182 319 Y CB -0.167 38.261 38.460 -0.052 0.000 0.979 319 Y HN 0.200 nan 8.280 nan 0.000 0.521 320 E N 0.368 120.606 120.200 0.065 0.000 2.051 320 E HA -0.261 4.089 4.350 0.001 0.000 0.192 320 E C 1.641 178.228 176.600 -0.021 0.000 0.991 320 E CA 1.588 57.976 56.400 -0.019 0.000 0.799 320 E CB -0.212 29.487 29.700 -0.002 0.000 0.748 320 E HN 0.425 nan 8.360 nan 0.000 0.449 321 D N -0.098 120.300 120.400 -0.003 0.000 2.178 321 D HA -0.127 4.513 4.640 0.001 0.000 0.201 321 D C 2.060 178.370 176.300 0.017 0.000 0.980 321 D CA 0.986 54.990 54.000 0.008 0.000 0.842 321 D CB 0.009 40.813 40.800 0.006 0.000 0.948 321 D HN 0.131 nan 8.370 nan 0.000 0.472 322 M N -0.516 119.101 119.600 0.028 0.000 2.059 322 M HA -0.126 4.355 4.480 0.001 0.000 0.259 322 M C 2.347 178.647 176.300 -0.000 0.000 1.072 322 M CA 1.068 56.387 55.300 0.033 0.000 1.117 322 M CB -0.327 32.321 32.600 0.080 0.000 1.320 322 M HN 0.076 nan 8.290 nan 0.000 0.408 323 L N -0.281 120.903 121.223 -0.066 0.000 2.081 323 L HA -0.248 4.092 4.340 0.001 0.000 0.212 323 L C 2.367 179.245 176.870 0.014 0.000 1.080 323 L CA 1.197 55.944 54.840 -0.155 0.000 0.754 323 L CB -0.722 40.956 42.059 -0.635 0.000 0.893 323 L HN 0.308 nan 8.230 nan 0.000 0.433 324 E N 0.707 120.931 120.200 0.040 0.000 2.085 324 E HA -0.150 4.200 4.350 0.001 0.000 0.194 324 E C 0.841 177.485 176.600 0.073 0.000 0.994 324 E CA 1.018 57.482 56.400 0.107 0.000 0.801 324 E CB 0.047 29.788 29.700 0.067 0.000 0.743 324 E HN 0.395 nan 8.360 nan 0.000 0.453 325 N N 1.945 120.672 118.700 0.044 0.000 2.994 325 N HA -0.005 4.736 4.740 0.001 0.000 0.306 325 N C -0.803 174.724 175.510 0.029 0.000 1.348 325 N CA 0.008 53.076 53.050 0.031 0.000 1.109 325 N CB 0.758 39.256 38.487 0.019 0.000 1.415 325 N HN 0.079 nan 8.380 nan 0.000 0.529 326 Q N -0.469 119.356 119.800 0.041 0.000 2.368 326 Q HA -0.204 4.136 4.340 0.001 0.000 0.371 326 Q C 0.950 176.963 176.000 0.022 0.000 1.284 326 Q CA 0.549 56.374 55.803 0.036 0.000 1.193 326 Q CB -2.281 26.474 28.738 0.029 0.000 1.376 326 Q HN 0.679 nan 8.270 nan 0.000 0.320 327 C N -1.469 117.842 119.300 0.018 0.000 2.711 327 C HA 0.462 4.923 4.460 0.001 0.000 0.306 327 C C 0.544 175.539 174.990 0.008 0.000 1.479 327 C CA -0.922 58.103 59.018 0.013 0.000 2.271 327 C CB 0.602 28.352 27.740 0.016 0.000 2.155 327 C HN 0.500 nan 8.230 nan 0.000 0.674 328 D N 1.757 122.161 120.400 0.006 0.000 2.249 328 D HA 0.305 4.945 4.640 0.001 0.000 0.246 328 D C -0.086 176.210 176.300 -0.006 0.000 1.114 328 D CA 0.594 54.594 54.000 0.001 0.000 0.854 328 D CB 0.179 40.980 40.800 0.002 0.000 1.132 328 D HN 0.650 nan 8.370 nan 0.000 0.461 329 N N 1.961 120.654 118.700 -0.011 0.000 2.924 329 N HA -0.174 4.566 4.740 0.001 0.000 0.246 329 N C 1.028 176.519 175.510 -0.032 0.000 1.120 329 N CA 0.250 53.286 53.050 -0.023 0.000 0.691 329 N CB -0.824 37.645 38.487 -0.030 0.000 1.036 329 N HN 0.523 nan 8.380 nan 0.000 0.557 330 K N 1.004 121.393 120.400 -0.019 0.000 2.077 330 K HA -0.245 4.076 4.320 0.001 0.000 0.213 330 K C 1.578 178.158 176.600 -0.035 0.000 1.051 330 K CA 2.205 58.481 56.287 -0.018 0.000 0.929 330 K CB 0.024 32.532 32.500 0.013 0.000 0.715 330 K HN 0.219 nan 8.250 nan 0.000 0.451 331 E N 0.691 120.874 120.200 -0.027 0.000 2.208 331 E HA -0.156 4.195 4.350 0.001 0.000 0.193 331 E C 1.598 178.161 176.600 -0.063 0.000 0.988 331 E CA 1.168 57.547 56.400 -0.035 0.000 0.828 331 E CB -0.083 29.604 29.700 -0.023 0.000 0.763 331 E HN 0.323 nan 8.360 nan 0.000 0.478 332 D N -0.380 119.977 120.400 -0.070 0.000 2.123 332 D HA -0.114 4.527 4.640 0.001 0.000 0.200 332 D C 1.771 177.975 176.300 -0.160 0.000 0.976 332 D CA 0.657 54.600 54.000 -0.095 0.000 0.831 332 D CB 0.188 40.943 40.800 -0.075 0.000 0.974 332 D HN 0.170 nan 8.370 nan 0.000 0.469 333 I N 1.291 121.758 120.570 -0.171 0.000 2.202 333 I HA -0.220 3.950 4.170 0.001 0.000 0.242 333 I C 2.633 178.566 176.117 -0.306 0.000 1.091 333 I CA 0.528 61.659 61.300 -0.282 0.000 1.368 333 I CB -1.230 36.670 38.000 -0.166 0.000 1.058 333 I HN 0.135 nan 8.210 nan 0.000 0.410 334 L N 1.725 122.835 121.223 -0.187 0.000 2.081 334 L HA -0.234 4.107 4.340 0.001 0.000 0.212 334 L C 2.081 178.865 176.870 -0.144 0.000 1.080 334 L CA 1.910 56.661 54.840 -0.149 0.000 0.754 334 L CB -0.888 41.122 42.059 -0.083 0.000 0.893 334 L HN 0.255 nan 8.230 nan 0.000 0.433 335 N N -0.035 118.575 118.700 -0.149 0.000 2.216 335 N HA -0.146 4.595 4.740 0.001 0.000 0.183 335 N C 1.692 177.099 175.510 -0.172 0.000 1.017 335 N CA 1.454 54.426 53.050 -0.129 0.000 0.861 335 N CB -0.196 38.228 38.487 -0.104 0.000 0.986 335 N HN 0.500 nan 8.380 nan 0.000 0.428 336 K N 1.020 121.244 120.400 -0.293 0.000 2.097 336 K HA 0.025 4.345 4.320 0.001 0.000 0.206 336 K C 2.109 178.547 176.600 -0.269 0.000 1.049 336 K CA 1.130 57.190 56.287 -0.378 0.000 0.933 336 K CB -0.071 31.944 32.500 -0.808 0.000 0.717 336 K HN 0.098 nan 8.250 nan 0.000 0.442 337 A N 1.929 124.591 122.820 -0.262 0.000 1.835 337 A HA -0.136 4.184 4.320 0.001 0.000 0.215 337 A C 2.197 179.762 177.584 -0.033 0.000 1.199 337 A CA 1.272 53.292 52.037 -0.027 0.000 0.615 337 A CB -0.886 18.097 19.000 -0.027 0.000 0.838 337 A HN 0.151 nan 8.150 nan 0.000 0.444 338 L N -0.650 120.538 121.223 -0.059 0.000 2.081 338 L HA -0.272 4.069 4.340 0.001 0.000 0.212 338 L C 2.676 179.518 176.870 -0.047 0.000 1.080 338 L CA 1.992 56.805 54.840 -0.044 0.000 0.754 338 L CB -0.666 41.366 42.059 -0.045 0.000 0.893 338 L HN 0.610 nan 8.230 nan 0.000 0.433 339 E N 0.559 120.723 120.200 -0.060 0.000 2.085 339 E HA -0.233 4.118 4.350 0.001 0.000 0.194 339 E C 2.357 178.921 176.600 -0.060 0.000 0.994 339 E CA 1.181 57.548 56.400 -0.055 0.000 0.801 339 E CB -0.016 29.649 29.700 -0.059 0.000 0.743 339 E HN 0.477 nan 8.360 nan 0.000 0.453 340 L N -0.022 121.166 121.223 -0.058 0.000 2.072 340 L HA -0.194 4.146 4.340 0.001 0.000 0.205 340 L C 2.759 179.521 176.870 -0.180 0.000 1.079 340 L CA 0.650 55.431 54.840 -0.099 0.000 0.752 340 L CB -0.316 41.710 42.059 -0.055 0.000 0.906 340 L HN 0.364 nan 8.230 nan 0.000 0.436 341 C N -0.013 119.208 119.300 -0.133 0.000 2.398 341 C HA -0.226 4.235 4.460 0.001 0.000 0.276 341 C C 2.785 177.722 174.990 -0.089 0.000 1.222 341 C CA 1.385 60.330 59.018 -0.122 0.000 1.746 341 C CB -0.680 27.068 27.740 0.014 0.000 2.039 341 C HN 0.557 nan 8.230 nan 0.000 0.470 342 E N 0.425 120.593 120.200 -0.053 0.000 2.150 342 E HA -0.150 4.201 4.350 0.001 0.000 0.193 342 E C 1.905 178.469 176.600 -0.059 0.000 0.985 342 E CA 1.057 57.439 56.400 -0.030 0.000 0.814 342 E CB -0.137 29.550 29.700 -0.021 0.000 0.752 342 E HN 0.632 nan 8.360 nan 0.000 0.466 343 I N 0.603 121.114 120.570 -0.098 0.000 2.226 343 I HA -0.292 3.879 4.170 0.001 0.000 0.245 343 I C 2.317 178.344 176.117 -0.149 0.000 1.100 343 I CA 0.823 62.058 61.300 -0.108 0.000 1.374 343 I CB -0.244 37.685 38.000 -0.118 0.000 1.057 343 I HN 0.215 nan 8.210 nan 0.000 0.413 344 L N 0.634 121.697 121.223 -0.266 0.000 1.955 344 L HA -0.238 4.103 4.340 0.001 0.000 0.213 344 L C 2.907 179.698 176.870 -0.131 0.000 1.072 344 L CA 1.685 56.293 54.840 -0.385 0.000 0.755 344 L CB -0.792 40.641 42.059 -1.044 0.000 0.888 344 L HN 0.237 nan 8.230 nan 0.000 0.432 345 A N -0.540 122.274 122.820 -0.010 0.000 1.948 345 A HA -0.278 4.043 4.320 0.001 0.000 0.220 345 A C 2.387 180.016 177.584 0.074 0.000 1.177 345 A CA 2.209 54.334 52.037 0.146 0.000 0.636 345 A CB -0.450 18.654 19.000 0.173 0.000 0.815 345 A HN 0.368 nan 8.150 nan 0.000 0.449 346 K N -1.917 118.495 120.400 0.020 0.000 2.211 346 K HA -0.016 4.304 4.320 0.001 0.000 0.201 346 K C 1.271 177.868 176.600 -0.004 0.000 1.052 346 K CA 1.133 57.426 56.287 0.009 0.000 0.973 346 K CB 0.159 32.657 32.500 -0.003 0.000 0.766 346 K HN 0.453 nan 8.250 nan 0.000 0.466 347 E N -0.853 119.332 120.200 -0.025 0.000 2.717 347 E HA 0.027 4.378 4.350 0.001 0.000 0.204 347 E C 1.559 178.133 176.600 -0.044 0.000 0.911 347 E CA 0.292 56.673 56.400 -0.032 0.000 1.370 347 E CB 0.224 29.900 29.700 -0.041 0.000 1.315 347 E HN -0.061 nan 8.360 nan 0.000 0.643 348 K N 1.042 121.396 120.400 -0.076 0.000 2.137 348 K HA 0.007 4.328 4.320 0.001 0.000 0.202 348 K C 0.363 176.917 176.600 -0.076 0.000 1.052 348 K CA 0.965 57.193 56.287 -0.099 0.000 0.961 348 K CB 0.251 32.654 32.500 -0.161 0.000 0.741 348 K HN -0.095 nan 8.250 nan 0.000 0.452 349 D N -0.809 119.573 120.400 -0.030 0.000 2.879 349 D HA 0.057 4.698 4.640 0.001 0.000 0.351 349 D C 0.323 176.728 176.300 0.175 0.000 1.239 349 D CA 0.036 54.088 54.000 0.087 0.000 0.771 349 D CB 0.209 41.130 40.800 0.202 0.000 1.176 349 D HN 0.110 nan 8.370 nan 0.000 0.496 350 T N -1.556 113.056 114.554 0.097 0.000 2.803 350 T HA -0.200 4.151 4.350 0.001 0.000 0.269 350 T C 2.061 176.825 174.700 0.108 0.000 1.052 350 T CA 0.607 62.766 62.100 0.098 0.000 1.136 350 T CB -0.253 68.646 68.868 0.051 0.000 0.864 350 T HN 0.413 nan 8.240 nan 0.000 0.467 351 I N 0.312 120.938 120.570 0.093 0.000 2.567 351 I HA -0.026 4.145 4.170 0.001 0.000 0.257 351 I C 2.195 178.359 176.117 0.078 0.000 1.184 351 I CA 1.035 62.377 61.300 0.070 0.000 1.451 351 I CB -0.015 38.016 38.000 0.052 0.000 1.089 351 I HN 0.125 nan 8.210 nan 0.000 0.441 352 R N 0.122 120.705 120.500 0.140 0.000 2.552 352 R HA 0.049 4.390 4.340 0.001 0.000 0.314 352 R C 1.713 178.145 176.300 0.220 0.000 1.041 352 R CA -0.159 56.009 56.100 0.114 0.000 1.076 352 R CB 0.207 30.523 30.300 0.028 0.000 1.290 352 R HN 0.236 nan 8.270 nan 0.000 0.563 353 K N 1.342 121.872 120.400 0.217 0.000 2.032 353 K HA -0.244 4.076 4.320 0.001 0.000 0.218 353 K C 1.178 177.886 176.600 0.180 0.000 1.054 353 K CA 1.782 58.195 56.287 0.210 0.000 0.941 353 K CB 0.193 32.769 32.500 0.126 0.000 0.720 353 K HN 0.058 nan 8.250 nan 0.000 0.449 354 E N -0.267 120.007 120.200 0.123 0.000 2.110 354 E HA -0.217 4.134 4.350 0.001 0.000 0.193 354 E C 1.913 178.590 176.600 0.128 0.000 0.988 354 E CA 1.207 57.668 56.400 0.102 0.000 0.804 354 E CB -0.434 29.301 29.700 0.059 0.000 0.745 354 E HN 0.508 nan 8.360 nan 0.000 0.458 355 Y N -0.144 120.136 120.300 -0.032 0.000 2.145 355 Y HA -0.218 4.333 4.550 0.001 0.000 0.286 355 Y C 2.071 177.953 175.900 -0.030 0.000 1.145 355 Y CA 1.651 59.693 58.100 -0.098 0.000 1.148 355 Y CB -0.724 37.534 38.460 -0.337 0.000 0.981 355 Y HN 0.007 nan 8.280 nan 0.000 0.507 356 W N 0.280 121.583 121.300 0.005 0.000 2.374 356 W HA -0.141 4.520 4.660 0.001 0.000 0.288 356 W C 2.631 179.081 176.519 -0.115 0.000 1.218 356 W CA 1.117 58.390 57.345 -0.120 0.000 1.245 356 W CB -0.226 29.238 29.460 0.007 0.000 1.126 356 W HN -0.085 nan 8.180 nan 0.000 0.545 357 R N -0.541 120.064 120.500 0.176 0.000 2.081 357 R HA -0.218 4.122 4.340 0.001 0.000 0.235 357 R C 2.166 178.498 176.300 0.053 0.000 1.131 357 R CA 1.919 58.082 56.100 0.105 0.000 0.960 357 R CB -1.016 29.345 30.300 0.103 0.000 0.856 357 R HN 0.325 nan 8.270 nan 0.000 0.436 358 Y N 0.428 120.674 120.300 -0.091 0.000 2.181 358 Y HA -0.192 4.358 4.550 0.001 0.000 0.288 358 Y C 1.686 177.486 175.900 -0.167 0.000 1.146 358 Y CA 1.336 59.360 58.100 -0.126 0.000 1.164 358 Y CB -0.123 38.248 38.460 -0.148 0.000 0.982 358 Y HN -0.039 nan 8.280 nan 0.000 0.515 359 I N 0.745 121.021 120.570 -0.490 0.000 2.226 359 I HA -0.199 3.972 4.170 0.001 0.000 0.245 359 I C 2.670 178.645 176.117 -0.237 0.000 1.100 359 I CA 1.488 62.498 61.300 -0.484 0.000 1.374 359 I CB -1.989 35.830 38.000 -0.301 0.000 1.057 359 I HN 0.447 nan 8.210 nan 0.000 0.413 360 G N 0.881 109.621 108.800 -0.101 0.000 2.480 360 G HA2 -0.266 3.694 3.960 0.001 0.000 0.216 360 G HA3 -0.266 3.694 3.960 0.001 0.000 0.216 360 G C 1.847 176.700 174.900 -0.079 0.000 1.200 360 G CA 0.502 45.572 45.100 -0.049 0.000 0.782 360 G HN 0.293 nan 8.290 nan 0.000 0.554 361 R N 0.333 120.779 120.500 -0.090 0.000 2.117 361 R HA -0.099 4.241 4.340 0.001 0.000 0.243 361 R C 2.991 179.221 176.300 -0.118 0.000 1.143 361 R CA 1.565 57.618 56.100 -0.079 0.000 0.968 361 R CB -0.377 29.893 30.300 -0.049 0.000 0.863 361 R HN 0.362 nan 8.270 nan 0.000 0.444 362 S N 1.069 116.631 115.700 -0.230 0.000 2.368 362 S HA -0.065 4.405 4.470 0.001 0.000 0.224 362 S C 2.000 176.544 174.600 -0.092 0.000 1.029 362 S CA 0.922 58.984 58.200 -0.230 0.000 0.988 362 S CB -0.137 62.804 63.200 -0.432 0.000 0.838 362 S HN 0.214 nan 8.310 nan 0.000 0.462 363 L N 1.107 122.299 121.223 -0.052 0.000 2.056 363 L HA -0.160 4.181 4.340 0.001 0.000 0.207 363 L C 2.826 179.763 176.870 0.111 0.000 1.078 363 L CA 1.273 56.157 54.840 0.074 0.000 0.749 363 L CB -0.503 41.566 42.059 0.018 0.000 0.901 363 L HN 0.340 nan 8.230 nan 0.000 0.433 364 Q N 0.261 120.075 119.800 0.023 0.000 2.002 364 Q HA -0.233 4.108 4.340 0.001 0.000 0.204 364 Q C 2.133 178.140 176.000 0.011 0.000 0.988 364 Q CA 2.431 58.244 55.803 0.017 0.000 0.843 364 Q CB -0.074 28.659 28.738 -0.010 0.000 0.908 364 Q HN 0.528 nan 8.270 nan 0.000 0.420 365 S N -0.927 114.763 115.700 -0.017 0.000 2.660 365 S HA -0.023 4.447 4.470 0.001 0.000 0.228 365 S C 1.320 175.881 174.600 -0.064 0.000 0.966 365 S CA 0.786 58.965 58.200 -0.034 0.000 0.940 365 S CB 0.148 63.326 63.200 -0.037 0.000 0.773 365 S HN 0.310 nan 8.310 nan 0.000 0.535 366 K N 0.081 120.435 120.400 -0.076 0.000 2.425 366 K HA 0.198 4.518 4.320 0.001 0.000 0.201 366 K C -0.417 175.888 176.600 -0.491 0.000 1.128 366 K CA 0.043 56.175 56.287 -0.258 0.000 1.000 366 K CB 0.449 32.786 32.500 -0.272 0.000 0.961 366 K HN 0.502 nan 8.250 nan 0.000 0.555 367 H N -0.617 118.437 119.070 -0.028 0.000 2.716 367 H HA 0.366 4.923 4.556 0.001 0.000 0.230 367 H C -1.175 174.138 175.328 -0.025 0.000 1.401 367 H CA -0.425 55.609 56.048 -0.024 0.000 1.168 367 H CB 1.156 30.904 29.762 -0.023 0.000 1.935 367 H HN -0.096 nan 8.280 nan 0.000 0.538 368 S N 0.000 115.724 115.700 0.041 0.000 2.498 368 S HA 0.000 4.471 4.470 0.001 0.000 0.327 368 S CA 0.000 58.213 58.200 0.022 0.000 1.107 368 S CB 0.000 63.206 63.200 0.011 0.000 0.593 368 S HN 0.000 nan 8.310 nan 0.000 0.517