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 1n4p_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 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 0.000 175.811 175.800 0.018 0.000 0.967 55 F CA 0.000 58.007 58.000 0.012 0.000 1.383 55 F CB 0.000 39.007 39.000 0.011 0.000 1.145 56 L N 2.389 123.760 121.223 0.247 0.000 2.385 56 L HA 0.418 4.758 4.340 -0.000 0.000 0.285 56 L C 0.506 177.498 176.870 0.204 0.000 1.125 56 L CA 0.058 54.981 54.840 0.139 0.000 0.890 56 L CB -0.113 41.960 42.059 0.024 0.000 1.251 56 L HN 0.330 nan 8.230 nan 0.000 0.445 57 S N 3.739 119.535 115.700 0.161 0.000 2.563 57 S HA 0.026 4.495 4.470 -0.000 0.000 0.284 57 S C 1.500 176.153 174.600 0.089 0.000 1.331 57 S CA -0.208 58.058 58.200 0.110 0.000 1.047 57 S CB 0.392 63.628 63.200 0.060 0.000 0.859 57 S HN 0.721 nan 8.310 nan 0.000 0.514 58 L N 2.271 123.429 121.223 -0.109 0.000 2.265 58 L HA -0.058 4.282 4.340 -0.000 0.000 0.215 58 L C 1.187 177.774 176.870 -0.471 0.000 1.117 58 L CA 1.397 55.919 54.840 -0.531 0.000 0.782 58 L CB -0.362 41.472 42.059 -0.375 0.000 0.914 58 L HN 0.799 nan 8.230 nan 0.000 0.441 59 D N -3.054 117.237 120.400 -0.182 0.000 2.462 59 D HA 0.017 4.656 4.640 -0.000 0.000 0.221 59 D C 0.678 176.965 176.300 -0.022 0.000 1.173 59 D CA -0.179 53.758 54.000 -0.106 0.000 0.831 59 D CB 0.087 40.847 40.800 -0.066 0.000 1.001 59 D HN -0.101 nan 8.370 nan 0.000 0.499 60 S N 0.771 116.487 115.700 0.027 0.000 2.564 60 S HA 0.192 4.662 4.470 -0.000 0.000 0.278 60 S C -1.360 173.286 174.600 0.077 0.000 1.333 60 S CA -1.023 57.215 58.200 0.064 0.000 1.048 60 S CB 1.154 64.412 63.200 0.096 0.000 0.900 60 S HN -0.152 nan 8.310 nan 0.000 0.505 61 P HA -0.056 nan 4.420 nan 0.000 0.218 61 P C 0.927 178.258 177.300 0.052 0.000 1.148 61 P CA 1.216 64.341 63.100 0.042 0.000 0.822 61 P CB -0.124 31.590 31.700 0.024 0.000 0.784 62 T N -5.619 108.963 114.554 0.048 0.000 3.244 62 T HA 0.081 4.431 4.350 -0.000 0.000 0.254 62 T C 0.204 174.918 174.700 0.023 0.000 1.024 62 T CA -0.591 61.522 62.100 0.022 0.000 0.920 62 T CB -1.254 67.608 68.868 -0.010 0.000 1.042 62 T HN -0.019 nan 8.240 nan 0.000 0.572 63 Y N 1.832 122.107 120.300 -0.041 0.000 2.597 63 Y HA 0.409 4.959 4.550 -0.000 0.000 0.336 63 Y C -0.520 175.339 175.900 -0.068 0.000 1.216 63 Y CA -0.279 57.787 58.100 -0.057 0.000 1.463 63 Y CB 0.534 38.971 38.460 -0.039 0.000 1.303 63 Y HN 0.055 nan 8.280 nan 0.000 0.576 64 V N 7.620 127.035 119.914 -0.832 0.000 2.588 64 V HA 0.238 4.358 4.120 -0.000 0.000 0.304 64 V C -0.219 175.410 176.094 -0.776 0.000 1.042 64 V CA -1.290 60.672 62.300 -0.563 0.000 0.877 64 V CB 1.626 33.223 31.823 -0.377 0.000 0.996 64 V HN 0.717 nan 8.190 nan 0.000 0.425 65 L N 3.323 124.342 121.223 -0.340 0.000 2.499 65 L HA 0.061 4.401 4.340 -0.000 0.000 0.281 65 L C 1.184 177.855 176.870 -0.332 0.000 1.234 65 L CA 0.347 55.079 54.840 -0.180 0.000 0.839 65 L CB 0.133 42.197 42.059 0.007 0.000 1.104 65 L HN 0.701 nan 8.230 nan 0.000 0.500 66 Y N 1.079 121.106 120.300 -0.454 0.000 2.274 66 Y HA -0.230 4.320 4.550 -0.000 0.000 0.290 66 Y C 2.489 177.991 175.900 -0.664 0.000 1.145 66 Y CA 1.499 59.117 58.100 -0.805 0.000 1.203 66 Y CB -0.207 37.393 38.460 -1.434 0.000 0.984 66 Y HN 0.567 nan 8.280 nan 0.000 0.533 67 R N 0.007 120.391 120.500 -0.192 0.000 2.285 67 R HA -0.098 4.242 4.340 -0.000 0.000 0.213 67 R C 0.219 176.538 176.300 0.032 0.000 1.068 67 R CA 1.811 57.955 56.100 0.074 0.000 1.004 67 R CB -0.194 30.227 30.300 0.201 0.000 0.873 67 R HN 0.163 nan 8.270 nan 0.000 0.467 68 D N 0.357 120.724 120.400 -0.056 0.000 2.440 68 D HA 0.107 4.747 4.640 -0.000 0.000 0.216 68 D C -0.305 175.954 176.300 -0.069 0.000 1.150 68 D CA 0.009 53.981 54.000 -0.046 0.000 0.832 68 D CB 0.433 41.196 40.800 -0.062 0.000 0.992 68 D HN 0.207 nan 8.370 nan 0.000 0.502 69 R N 0.431 120.886 120.500 -0.075 0.000 2.312 69 R HA 0.537 4.876 4.340 -0.000 0.000 0.311 69 R C 1.001 177.333 176.300 0.053 0.000 1.004 69 R CA -0.325 55.755 56.100 -0.035 0.000 0.902 69 R CB 1.668 31.949 30.300 -0.030 0.000 1.073 69 R HN -0.130 nan 8.270 nan 0.000 0.457 70 A N 3.277 126.104 122.820 0.012 0.000 1.908 70 A HA -0.214 4.106 4.320 -0.000 0.000 0.218 70 A C 1.435 179.019 177.584 0.001 0.000 1.181 70 A CA 1.496 53.538 52.037 0.009 0.000 0.627 70 A CB -0.236 18.752 19.000 -0.019 0.000 0.818 70 A HN 0.795 nan 8.150 nan 0.000 0.445 71 E N -1.471 118.703 120.200 -0.043 0.000 2.401 71 E HA -0.184 4.166 4.350 -0.000 0.000 0.199 71 E C 0.787 177.202 176.600 -0.308 0.000 1.023 71 E CA 0.986 57.273 56.400 -0.188 0.000 0.859 71 E CB -0.354 29.177 29.700 -0.281 0.000 0.780 71 E HN 0.906 nan 8.360 nan 0.000 0.523 72 W N -0.438 120.862 121.300 -0.000 0.000 3.005 72 W HA 0.529 5.189 4.660 -0.000 0.000 0.374 72 W C 1.733 178.323 176.519 0.118 0.000 1.076 72 W CA -0.057 57.328 57.345 0.066 0.000 1.794 72 W CB 0.253 29.710 29.460 -0.005 0.000 1.113 72 W HN 0.064 nan 8.180 nan 0.000 0.584 73 A N 1.096 124.042 122.820 0.211 0.000 1.978 73 A HA -0.248 4.072 4.320 -0.000 0.000 0.220 73 A C 1.888 179.562 177.584 0.149 0.000 1.170 73 A CA 2.211 54.349 52.037 0.167 0.000 0.636 73 A CB -0.593 18.460 19.000 0.089 0.000 0.810 73 A HN 0.377 nan 8.150 nan 0.000 0.448 74 D N -0.702 119.769 120.400 0.118 0.000 2.317 74 D HA -0.032 4.607 4.640 -0.000 0.000 0.211 74 D C 0.594 176.965 176.300 0.118 0.000 0.966 74 D CA 0.287 54.338 54.000 0.086 0.000 0.876 74 D CB -0.239 40.583 40.800 0.036 0.000 0.927 74 D HN 0.283 nan 8.370 nan 0.000 0.519 75 I N 2.079 122.778 120.570 0.215 0.000 2.396 75 I HA 0.125 4.295 4.170 -0.000 0.000 0.292 75 I C -0.053 176.148 176.117 0.140 0.000 0.999 75 I CA -0.520 60.913 61.300 0.220 0.000 1.310 75 I CB 1.312 39.571 38.000 0.432 0.000 1.404 75 I HN -0.171 nan 8.210 nan 0.000 0.496 76 D N 8.243 128.653 120.400 0.017 0.000 2.359 76 D HA 0.267 4.907 4.640 -0.000 0.000 0.230 76 D C -2.067 174.105 176.300 -0.214 0.000 1.118 76 D CA -1.019 52.944 54.000 -0.062 0.000 0.844 76 D CB 1.289 42.067 40.800 -0.038 0.000 1.059 76 D HN 0.268 nan 8.370 nan 0.000 0.493 77 P HA -0.010 nan 4.420 nan 0.000 0.267 77 P C -0.339 176.789 177.300 -0.288 0.000 1.200 77 P CA -0.245 62.493 63.100 -0.603 0.000 0.772 77 P CB 1.030 32.276 31.700 -0.756 0.000 0.855 78 V N 5.112 124.879 119.914 -0.245 0.000 2.334 78 V HA 0.292 4.412 4.120 -0.000 0.000 0.281 78 V C -1.779 174.259 176.094 -0.093 0.000 1.016 78 V CA -1.823 60.394 62.300 -0.138 0.000 0.832 78 V CB 1.334 33.083 31.823 -0.123 0.000 0.999 78 V HN 0.603 nan 8.190 nan 0.000 0.439 79 P HA 0.231 nan 4.420 nan 0.000 0.281 79 P C -1.035 176.261 177.300 -0.007 0.000 1.249 79 P CA -0.549 62.538 63.100 -0.022 0.000 0.810 79 P CB 1.263 32.956 31.700 -0.011 0.000 1.008 80 Q N 2.341 122.149 119.800 0.013 0.000 2.259 80 Q HA 0.283 4.623 4.340 -0.000 0.000 0.249 80 Q C -1.004 175.010 176.000 0.022 0.000 0.914 80 Q CA -0.484 55.331 55.803 0.019 0.000 0.904 80 Q CB 0.292 29.047 28.738 0.029 0.000 1.213 80 Q HN 0.424 nan 8.270 nan 0.000 0.428 81 N N 2.045 120.754 118.700 0.016 0.000 2.461 81 N HA 0.226 4.966 4.740 -0.000 0.000 0.284 81 N C -1.357 174.162 175.510 0.014 0.000 1.049 81 N CA -0.721 52.337 53.050 0.015 0.000 0.889 81 N CB 1.671 40.163 38.487 0.008 0.000 1.365 81 N HN 0.424 nan 8.380 nan 0.000 0.499 82 D N 1.420 121.829 120.400 0.015 0.000 2.328 82 D HA 0.186 4.826 4.640 -0.000 0.000 0.226 82 D C 1.074 177.378 176.300 0.007 0.000 1.066 82 D CA 0.810 54.817 54.000 0.012 0.000 0.861 82 D CB -0.172 40.634 40.800 0.010 0.000 0.912 82 D HN 0.882 nan 8.370 nan 0.000 0.521 83 G N 2.014 110.818 108.800 0.006 0.000 2.741 83 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.222 83 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.222 83 G C -1.206 173.695 174.900 0.002 0.000 1.364 83 G CA -0.225 44.877 45.100 0.004 0.000 0.866 83 G HN 0.051 nan 8.290 nan 0.000 0.555 84 P HA -0.026 nan 4.420 nan 0.000 0.214 84 P C 0.835 178.134 177.300 -0.002 0.000 1.169 84 P CA 1.891 64.991 63.100 -0.000 0.000 0.908 84 P CB -0.113 31.587 31.700 -0.000 0.000 0.791 85 S N 1.649 117.347 115.700 -0.002 0.000 2.516 85 S HA 0.351 4.821 4.470 -0.000 0.000 0.268 85 S C -2.176 172.421 174.600 -0.005 0.000 1.251 85 S CA -0.916 57.281 58.200 -0.005 0.000 1.153 85 S CB 0.935 64.132 63.200 -0.005 0.000 1.009 85 S HN 0.213 nan 8.310 nan 0.000 0.479 86 P HA 0.358 nan 4.420 nan 0.000 0.275 86 P C -0.853 176.439 177.300 -0.013 0.000 1.228 86 P CA -0.365 62.730 63.100 -0.008 0.000 0.786 86 P CB 0.884 32.578 31.700 -0.010 0.000 0.927 87 V N 2.281 122.188 119.914 -0.012 0.000 2.628 87 V HA 0.138 4.258 4.120 -0.000 0.000 0.306 87 V C 0.564 176.646 176.094 -0.021 0.000 1.045 87 V CA -0.901 61.390 62.300 -0.015 0.000 0.905 87 V CB 1.612 33.429 31.823 -0.010 0.000 0.997 87 V HN 0.476 nan 8.190 nan 0.000 0.436 88 V N 2.300 122.197 119.914 -0.028 0.000 5.726 88 V HA -0.225 3.894 4.120 -0.000 0.000 0.260 88 V C 0.494 176.557 176.094 -0.052 0.000 0.657 88 V CA 1.016 63.293 62.300 -0.037 0.000 0.584 88 V CB -1.721 30.087 31.823 -0.026 0.000 0.241 88 V HN 1.062 nan 8.190 nan 0.000 0.652 89 Q N 0.980 120.742 119.800 -0.063 0.000 2.279 89 Q HA 0.590 4.930 4.340 -0.000 0.000 0.256 89 Q C -0.161 175.745 176.000 -0.157 0.000 0.937 89 Q CA -0.541 55.211 55.803 -0.085 0.000 0.933 89 Q CB 1.084 29.782 28.738 -0.067 0.000 1.189 89 Q HN 0.760 nan 8.270 nan 0.000 0.417 90 I N 5.265 125.687 120.570 -0.246 0.000 2.353 90 I HA 0.208 4.378 4.170 -0.000 0.000 0.293 90 I C 0.033 175.740 176.117 -0.682 0.000 0.992 90 I CA -1.046 59.976 61.300 -0.463 0.000 1.268 90 I CB 1.001 38.650 38.000 -0.585 0.000 1.387 90 I HN 0.565 nan 8.210 nan 0.000 0.478 91 I N 4.395 124.637 120.570 -0.546 0.000 2.441 91 I HA 0.341 4.511 4.170 -0.000 0.000 0.287 91 I C -1.055 174.685 176.117 -0.628 0.000 1.049 91 I CA 0.073 61.109 61.300 -0.440 0.000 1.381 91 I CB 0.031 37.897 38.000 -0.223 0.000 1.409 91 I HN 0.284 nan 8.210 nan 0.000 0.523 92 Y N 3.425 123.629 120.300 -0.160 0.000 2.429 92 Y HA 0.570 5.120 4.550 -0.000 0.000 0.342 92 Y C 0.876 176.745 175.900 -0.051 0.000 1.004 92 Y CA -0.826 57.154 58.100 -0.201 0.000 1.075 92 Y CB 1.987 40.322 38.460 -0.207 0.000 1.214 92 Y HN 0.833 nan 8.280 nan 0.000 0.455 93 S N 0.847 116.656 115.700 0.182 0.000 2.600 93 S HA 0.070 4.540 4.470 -0.000 0.000 0.265 93 S C 0.954 175.679 174.600 0.208 0.000 1.325 93 S CA -0.661 57.637 58.200 0.163 0.000 1.002 93 S CB 1.073 64.369 63.200 0.159 0.000 0.921 93 S HN 0.773 nan 8.310 nan 0.000 0.554 94 E N 1.099 121.390 120.200 0.152 0.000 2.070 94 E HA -0.188 4.162 4.350 -0.000 0.000 0.197 94 E C 1.878 178.586 176.600 0.179 0.000 1.004 94 E CA 1.402 57.892 56.400 0.149 0.000 0.805 94 E CB -0.327 29.442 29.700 0.116 0.000 0.744 94 E HN 0.774 nan 8.360 nan 0.000 0.451 95 K N -0.372 120.133 120.400 0.174 0.000 2.032 95 K HA -0.157 4.163 4.320 -0.000 0.000 0.209 95 K C 2.217 178.921 176.600 0.174 0.000 1.048 95 K CA 1.163 57.549 56.287 0.165 0.000 0.927 95 K CB -0.288 32.259 32.500 0.079 0.000 0.712 95 K HN 0.030 nan 8.250 nan 0.000 0.441 96 F N 1.353 121.349 119.950 0.077 0.000 2.075 96 F HA -0.208 4.319 4.527 -0.000 0.000 0.297 96 F C 2.647 178.481 175.800 0.056 0.000 1.113 96 F CA 1.608 59.654 58.000 0.075 0.000 1.218 96 F CB -0.103 38.965 39.000 0.113 0.000 0.984 96 F HN -0.040 nan 8.300 nan 0.000 0.472 97 R N 0.274 121.013 120.500 0.398 0.000 2.127 97 R HA -0.231 4.109 4.340 -0.000 0.000 0.238 97 R C 1.911 178.311 176.300 0.168 0.000 1.134 97 R CA 2.101 58.346 56.100 0.243 0.000 0.975 97 R CB -0.659 29.762 30.300 0.202 0.000 0.865 97 R HN 0.429 nan 8.270 nan 0.000 0.447 98 D N -0.635 119.862 120.400 0.162 0.000 2.097 98 D HA -0.134 4.506 4.640 -0.000 0.000 0.195 98 D C 1.826 178.160 176.300 0.057 0.000 0.989 98 D CA 1.435 55.529 54.000 0.158 0.000 0.827 98 D CB 0.116 41.025 40.800 0.181 0.000 0.966 98 D HN 0.066 nan 8.370 nan 0.000 0.456 99 V N -0.228 119.635 119.914 -0.084 0.000 2.295 99 V HA -0.254 3.866 4.120 -0.000 0.000 0.246 99 V C 1.987 177.815 176.094 -0.443 0.000 1.049 99 V CA 1.672 63.721 62.300 -0.418 0.000 1.024 99 V CB -0.782 30.757 31.823 -0.473 0.000 0.648 99 V HN 0.324 nan 8.190 nan 0.000 0.447 100 Y N 0.153 120.322 120.300 -0.218 0.000 2.439 100 Y HA -0.115 4.434 4.550 -0.000 0.000 0.292 100 Y C 2.407 178.276 175.900 -0.052 0.000 1.130 100 Y CA 1.191 59.216 58.100 -0.125 0.000 1.254 100 Y CB -0.212 38.157 38.460 -0.152 0.000 1.000 100 Y HN 0.326 nan 8.280 nan 0.000 0.554 101 D N -1.317 119.106 120.400 0.038 0.000 2.183 101 D HA -0.173 4.467 4.640 -0.000 0.000 0.203 101 D C 1.473 177.636 176.300 -0.228 0.000 0.969 101 D CA 1.363 55.326 54.000 -0.061 0.000 0.842 101 D CB -0.196 40.566 40.800 -0.062 0.000 0.957 101 D HN 0.376 nan 8.370 nan 0.000 0.484 102 Y N -0.555 119.600 120.300 -0.242 0.000 2.420 102 Y HA -0.030 4.520 4.550 -0.000 0.000 0.292 102 Y C 1.986 177.706 175.900 -0.299 0.000 1.119 102 Y CA 0.142 58.042 58.100 -0.332 0.000 1.229 102 Y CB -0.262 37.792 38.460 -0.678 0.000 1.026 102 Y HN -0.106 nan 8.280 nan 0.000 0.554 103 F N 1.030 120.782 119.950 -0.330 0.000 2.134 103 F HA -0.180 4.347 4.527 -0.000 0.000 0.299 103 F C 2.204 177.859 175.800 -0.242 0.000 1.097 103 F CA 1.534 59.333 58.000 -0.335 0.000 1.264 103 F CB -0.316 38.388 39.000 -0.494 0.000 1.001 103 F HN -0.185 nan 8.300 nan 0.000 0.479 104 R N 0.156 120.521 120.500 -0.225 0.000 2.091 104 R HA -0.154 4.186 4.340 -0.000 0.000 0.238 104 R C 2.493 178.608 176.300 -0.309 0.000 1.136 104 R CA 1.312 57.250 56.100 -0.269 0.000 0.959 104 R CB -0.873 29.366 30.300 -0.101 0.000 0.856 104 R HN 0.412 nan 8.270 nan 0.000 0.437 105 A N 0.526 123.195 122.820 -0.253 0.000 1.858 105 A HA -0.142 4.178 4.320 -0.000 0.000 0.216 105 A C 2.348 179.829 177.584 -0.173 0.000 1.190 105 A CA 1.601 53.524 52.037 -0.190 0.000 0.617 105 A CB -0.737 18.155 19.000 -0.180 0.000 0.827 105 A HN 0.132 nan 8.150 nan 0.000 0.443 106 V N 0.034 119.841 119.914 -0.178 0.000 2.332 106 V HA -0.252 3.868 4.120 -0.000 0.000 0.248 106 V C 2.550 178.408 176.094 -0.393 0.000 1.055 106 V CA 1.880 64.094 62.300 -0.142 0.000 1.038 106 V CB -0.656 31.161 31.823 -0.009 0.000 0.651 106 V HN 0.555 nan 8.190 nan 0.000 0.450 107 L N -0.594 120.174 121.223 -0.758 0.000 1.994 107 L HA -0.249 4.090 4.340 -0.000 0.000 0.208 107 L C 2.663 179.284 176.870 -0.415 0.000 1.071 107 L CA 2.062 56.372 54.840 -0.883 0.000 0.745 107 L CB -0.511 40.948 42.059 -1.000 0.000 0.892 107 L HN 0.399 nan 8.230 nan 0.000 0.431 108 Q N -0.004 119.614 119.800 -0.303 0.000 2.248 108 Q HA -0.217 4.123 4.340 -0.000 0.000 0.208 108 Q C 1.703 177.641 176.000 -0.103 0.000 0.984 108 Q CA 1.491 57.195 55.803 -0.165 0.000 0.875 108 Q CB 0.168 28.825 28.738 -0.135 0.000 0.910 108 Q HN 0.434 nan 8.270 nan 0.000 0.433 109 R N -0.288 120.153 120.500 -0.099 0.000 2.397 109 R HA 0.044 4.383 4.340 -0.000 0.000 0.241 109 R C -0.173 176.129 176.300 0.003 0.000 0.914 109 R CA 0.371 56.450 56.100 -0.034 0.000 1.071 109 R CB 0.427 30.718 30.300 -0.015 0.000 1.116 109 R HN 0.129 nan 8.270 nan 0.000 0.524 110 D N 2.934 123.328 120.400 -0.010 0.000 2.701 110 D HA -0.205 4.435 4.640 -0.000 0.000 0.235 110 D C -0.468 175.940 176.300 0.181 0.000 1.155 110 D CA 0.827 54.898 54.000 0.118 0.000 0.649 110 D CB -0.791 40.074 40.800 0.109 0.000 1.050 110 D HN 0.418 nan 8.370 nan 0.000 0.425 111 E N 0.661 120.970 120.200 0.182 0.000 2.220 111 E HA 0.001 4.351 4.350 -0.000 0.000 0.272 111 E C 0.207 176.940 176.600 0.222 0.000 1.099 111 E CA -0.347 56.154 56.400 0.168 0.000 0.907 111 E CB 0.412 30.195 29.700 0.139 0.000 1.022 111 E HN 0.068 nan 8.360 nan 0.000 0.428 112 R N 3.290 123.854 120.500 0.106 0.000 4.518 112 R HA 0.108 4.448 4.340 -0.000 0.000 0.243 112 R C -0.169 176.136 176.300 0.010 0.000 1.720 112 R CA -0.119 55.996 56.100 0.024 0.000 1.526 112 R CB -0.524 29.765 30.300 -0.020 0.000 1.425 112 R HN 0.415 nan 8.270 nan 0.000 0.787 113 S N -1.261 114.472 115.700 0.055 0.000 2.722 113 S HA 0.301 4.771 4.470 -0.000 0.000 0.292 113 S C 0.957 175.590 174.600 0.055 0.000 1.135 113 S CA -0.843 57.373 58.200 0.027 0.000 1.003 113 S CB 2.334 65.539 63.200 0.008 0.000 1.067 113 S HN 0.137 nan 8.310 nan 0.000 0.546 114 E N 1.041 121.256 120.200 0.025 0.000 2.152 114 E HA -0.123 4.227 4.350 -0.000 0.000 0.192 114 E C 2.237 178.926 176.600 0.149 0.000 0.983 114 E CA 0.965 57.405 56.400 0.066 0.000 0.818 114 E CB -0.195 29.514 29.700 0.015 0.000 0.758 114 E HN 0.820 nan 8.360 nan 0.000 0.467 115 R N 0.109 120.661 120.500 0.086 0.000 2.115 115 R HA 0.069 4.409 4.340 -0.000 0.000 0.230 115 R C 2.201 178.743 176.300 0.404 0.000 1.111 115 R CA 1.276 57.469 56.100 0.155 0.000 0.976 115 R CB -0.456 29.700 30.300 -0.240 0.000 0.870 115 R HN 0.002 nan 8.270 nan 0.000 0.445 116 A N 1.183 124.214 122.820 0.352 0.000 1.930 116 A HA -0.118 4.202 4.320 -0.000 0.000 0.217 116 A C 1.972 179.766 177.584 0.349 0.000 1.175 116 A CA 0.962 53.272 52.037 0.455 0.000 0.627 116 A CB -0.668 18.595 19.000 0.438 0.000 0.815 116 A HN 0.449 nan 8.150 nan 0.000 0.443 117 F N 0.936 120.948 119.950 0.104 0.000 2.126 117 F HA -0.148 4.379 4.527 -0.000 0.000 0.299 117 F C 2.084 177.885 175.800 0.002 0.000 1.096 117 F CA 2.085 60.087 58.000 0.004 0.000 1.255 117 F CB -0.164 38.800 39.000 -0.059 0.000 0.997 117 F HN 0.131 nan 8.300 nan 0.000 0.479 118 K N -0.277 120.142 120.400 0.031 0.000 2.148 118 K HA -0.144 4.176 4.320 -0.000 0.000 0.204 118 K C 1.945 178.529 176.600 -0.026 0.000 1.050 118 K CA 1.278 57.526 56.287 -0.065 0.000 0.942 118 K CB -0.502 32.066 32.500 0.113 0.000 0.724 118 K HN 0.276 nan 8.250 nan 0.000 0.446 119 L N 1.603 122.895 121.223 0.116 0.000 2.083 119 L HA -0.163 4.177 4.340 -0.000 0.000 0.209 119 L C 2.307 179.076 176.870 -0.169 0.000 1.083 119 L CA 2.079 56.927 54.840 0.013 0.000 0.752 119 L CB -0.941 41.138 42.059 0.032 0.000 0.899 119 L HN 0.280 nan 8.230 nan 0.000 0.433 120 T N -3.053 111.406 114.554 -0.158 0.000 2.881 120 T HA -0.243 4.107 4.350 -0.000 0.000 0.270 120 T C 2.085 176.520 174.700 -0.442 0.000 1.068 120 T CA 1.236 63.156 62.100 -0.301 0.000 1.131 120 T CB -0.581 68.153 68.868 -0.224 0.000 0.871 120 T HN 0.447 nan 8.240 nan 0.000 0.479 121 R N 1.153 121.395 120.500 -0.430 0.000 2.081 121 R HA -0.136 4.204 4.340 -0.000 0.000 0.235 121 R C 1.754 177.900 176.300 -0.257 0.000 1.131 121 R CA 1.957 57.834 56.100 -0.372 0.000 0.960 121 R CB -0.374 29.709 30.300 -0.362 0.000 0.856 121 R HN 0.386 nan 8.270 nan 0.000 0.436 122 D N 0.133 120.389 120.400 -0.240 0.000 2.123 122 D HA -0.072 4.568 4.640 -0.000 0.000 0.200 122 D C 1.760 177.835 176.300 -0.376 0.000 0.976 122 D CA 1.406 55.272 54.000 -0.223 0.000 0.831 122 D CB -0.278 40.447 40.800 -0.127 0.000 0.974 122 D HN 0.348 nan 8.370 nan 0.000 0.469 123 A N 0.878 123.364 122.820 -0.558 0.000 1.908 123 A HA -0.152 4.168 4.320 -0.000 0.000 0.218 123 A C 2.358 179.659 177.584 -0.471 0.000 1.181 123 A CA 0.963 52.522 52.037 -0.797 0.000 0.627 123 A CB -0.730 17.544 19.000 -1.209 0.000 0.818 123 A HN 0.203 nan 8.150 nan 0.000 0.445 124 I N -0.931 119.363 120.570 -0.460 0.000 2.315 124 I HA -0.212 3.958 4.170 -0.000 0.000 0.248 124 I C 2.520 178.529 176.117 -0.180 0.000 1.117 124 I CA 1.578 62.647 61.300 -0.385 0.000 1.404 124 I CB -0.255 37.413 38.000 -0.555 0.000 1.071 124 I HN 0.521 nan 8.210 nan 0.000 0.419 125 E N 1.245 121.345 120.200 -0.166 0.000 2.110 125 E HA -0.197 4.153 4.350 -0.000 0.000 0.193 125 E C 2.307 178.860 176.600 -0.078 0.000 0.988 125 E CA 0.987 57.332 56.400 -0.092 0.000 0.804 125 E CB 0.086 29.732 29.700 -0.090 0.000 0.745 125 E HN 0.468 nan 8.360 nan 0.000 0.458 126 L N -0.081 121.051 121.223 -0.152 0.000 2.179 126 L HA -0.013 4.327 4.340 -0.000 0.000 0.208 126 L C 0.765 177.679 176.870 0.073 0.000 1.096 126 L CA 0.463 55.221 54.840 -0.137 0.000 0.779 126 L CB 0.091 41.773 42.059 -0.627 0.000 0.922 126 L HN 0.092 nan 8.230 nan 0.000 0.443 127 N N -0.827 117.895 118.700 0.037 0.000 2.932 127 N HA 0.211 4.951 4.740 -0.000 0.000 0.242 127 N C 0.032 175.588 175.510 0.076 0.000 1.351 127 N CA 0.141 53.256 53.050 0.108 0.000 0.785 127 N CB 1.160 39.734 38.487 0.145 0.000 1.501 127 N HN 0.010 nan 8.380 nan 0.000 0.584 128 A N 1.852 124.747 122.820 0.126 0.000 2.239 128 A HA 0.279 4.599 4.320 -0.000 0.000 0.209 128 A C 1.587 179.420 177.584 0.414 0.000 1.171 128 A CA 1.189 53.392 52.037 0.277 0.000 0.768 128 A CB -0.182 18.982 19.000 0.273 0.000 0.790 128 A HN 0.644 nan 8.150 nan 0.000 0.478 129 A N -0.388 122.588 122.820 0.260 0.000 2.308 129 A HA 0.132 4.452 4.320 -0.000 0.000 0.217 129 A C 0.873 178.620 177.584 0.271 0.000 1.216 129 A CA -0.206 51.992 52.037 0.267 0.000 0.864 129 A CB -0.288 18.830 19.000 0.196 0.000 0.902 129 A HN 0.371 nan 8.150 nan 0.000 0.499 130 N N 1.011 119.830 118.700 0.199 0.000 2.448 130 N HA 0.093 4.833 4.740 -0.000 0.000 0.250 130 N C 0.776 176.384 175.510 0.164 0.000 1.136 130 N CA -0.281 52.798 53.050 0.048 0.000 0.953 130 N CB 0.156 38.606 38.487 -0.061 0.000 1.251 130 N HN 0.515 nan 8.380 nan 0.000 0.502 131 Y N 1.920 122.395 120.300 0.292 0.000 2.256 131 Y HA -0.111 4.439 4.550 -0.000 0.000 0.288 131 Y C 1.852 177.976 175.900 0.372 0.000 1.155 131 Y CA 1.015 59.329 58.100 0.356 0.000 1.203 131 Y CB -0.996 37.595 38.460 0.218 0.000 0.980 131 Y HN 0.218 nan 8.280 nan 0.000 0.530 132 T N 0.661 115.178 114.554 -0.061 0.000 2.746 132 T HA -0.166 4.184 4.350 -0.000 0.000 0.267 132 T C 2.046 176.965 174.700 0.364 0.000 1.039 132 T CA 1.784 64.007 62.100 0.204 0.000 1.142 132 T CB -0.691 68.215 68.868 0.063 0.000 0.866 132 T HN 0.300 nan 8.240 nan 0.000 0.444 133 V N -0.209 119.806 119.914 0.169 0.000 2.295 133 V HA -0.182 3.938 4.120 -0.000 0.000 0.246 133 V C 2.085 178.231 176.094 0.086 0.000 1.049 133 V CA 1.475 63.786 62.300 0.019 0.000 1.024 133 V CB -0.745 30.781 31.823 -0.495 0.000 0.648 133 V HN 0.608 nan 8.190 nan 0.000 0.447 134 W N -0.584 120.816 121.300 0.167 0.000 2.363 134 W HA -0.166 4.494 4.660 -0.000 0.000 0.296 134 W C 2.658 179.356 176.519 0.298 0.000 1.212 134 W CA 1.597 59.030 57.345 0.147 0.000 1.260 134 W CB -0.484 29.052 29.460 0.127 0.000 1.131 134 W HN 0.379 nan 8.180 nan 0.000 0.530 135 H N -0.940 118.438 119.070 0.514 0.000 2.321 135 H HA -0.244 4.312 4.556 -0.000 0.000 0.300 135 H C 1.952 177.538 175.328 0.429 0.000 1.087 135 H CA 2.058 58.376 56.048 0.451 0.000 1.319 135 H CB -0.966 29.046 29.762 0.417 0.000 1.379 135 H HN 0.090 nan 8.280 nan 0.000 0.501 136 F N 1.434 121.460 119.950 0.126 0.000 2.126 136 F HA -0.124 4.403 4.527 -0.000 0.000 0.299 136 F C 2.800 178.669 175.800 0.116 0.000 1.096 136 F CA 1.857 59.882 58.000 0.042 0.000 1.255 136 F CB -0.456 38.651 39.000 0.177 0.000 0.997 136 F HN 0.123 nan 8.300 nan 0.000 0.479 137 R N 0.184 120.784 120.500 0.166 0.000 2.096 137 R HA -0.154 4.186 4.340 -0.000 0.000 0.235 137 R C 2.438 178.878 176.300 0.234 0.000 1.127 137 R CA 1.495 57.672 56.100 0.129 0.000 0.968 137 R CB -0.199 30.154 30.300 0.087 0.000 0.861 137 R HN 0.263 nan 8.270 nan 0.000 0.440 138 R N -0.336 120.350 120.500 0.310 0.000 2.092 138 R HA -0.063 4.277 4.340 -0.000 0.000 0.231 138 R C 2.279 178.744 176.300 0.274 0.000 1.119 138 R CA 1.339 57.685 56.100 0.410 0.000 0.970 138 R CB -0.200 30.358 30.300 0.430 0.000 0.864 138 R HN 0.101 nan 8.270 nan 0.000 0.440 139 V N 1.719 121.649 119.914 0.027 0.000 2.287 139 V HA -0.254 3.866 4.120 -0.000 0.000 0.248 139 V C 2.332 178.350 176.094 -0.127 0.000 1.053 139 V CA 1.724 63.977 62.300 -0.078 0.000 1.027 139 V CB -0.423 31.276 31.823 -0.207 0.000 0.646 139 V HN 0.293 nan 8.190 nan 0.000 0.447 140 L N -0.910 120.176 121.223 -0.230 0.000 2.046 140 L HA -0.179 4.161 4.340 -0.000 0.000 0.208 140 L C 2.445 179.227 176.870 -0.147 0.000 1.077 140 L CA 1.371 56.087 54.840 -0.207 0.000 0.747 140 L CB -0.588 41.376 42.059 -0.159 0.000 0.896 140 L HN 0.302 nan 8.230 nan 0.000 0.432 141 L N -0.533 120.686 121.223 -0.006 0.000 2.043 141 L HA -0.266 4.074 4.340 -0.000 0.000 0.212 141 L C 2.901 179.711 176.870 -0.101 0.000 1.075 141 L CA 1.470 56.302 54.840 -0.014 0.000 0.752 141 L CB -0.418 41.819 42.059 0.297 0.000 0.891 141 L HN 0.249 nan 8.230 nan 0.000 0.432 142 R N -0.930 119.509 120.500 -0.102 0.000 2.055 142 R HA -0.089 4.251 4.340 -0.000 0.000 0.228 142 R C 2.551 178.748 176.300 -0.171 0.000 1.143 142 R CA 1.494 57.466 56.100 -0.213 0.000 0.945 142 R CB -0.303 29.861 30.300 -0.227 0.000 0.841 142 R HN 0.200 nan 8.270 nan 0.000 0.429 143 S N 1.230 116.846 115.700 -0.139 0.000 2.372 143 S HA -0.133 4.336 4.470 -0.000 0.000 0.227 143 S C 1.711 176.228 174.600 -0.139 0.000 1.044 143 S CA 1.287 59.413 58.200 -0.124 0.000 1.050 143 S CB -0.189 62.944 63.200 -0.111 0.000 0.901 143 S HN 0.252 nan 8.310 nan 0.000 0.447 144 L N 0.959 122.073 121.223 -0.181 0.000 2.612 144 L HA 0.163 4.503 4.340 -0.000 0.000 0.230 144 L C 0.120 176.871 176.870 -0.200 0.000 1.140 144 L CA 0.042 54.762 54.840 -0.200 0.000 0.896 144 L CB -0.699 41.190 42.059 -0.284 0.000 1.065 144 L HN 0.292 nan 8.230 nan 0.000 0.447 145 Q N 0.871 120.560 119.800 -0.184 0.000 2.431 145 Q HA -0.173 4.167 4.340 -0.000 0.000 0.344 145 Q C -0.346 175.554 176.000 -0.167 0.000 1.384 145 Q CA 0.577 56.281 55.803 -0.164 0.000 0.984 145 Q CB -0.972 27.687 28.738 -0.130 0.000 1.204 145 Q HN 0.348 nan 8.270 nan 0.000 0.392 146 K N 1.037 121.312 120.400 -0.208 0.000 2.219 146 K HA 0.099 4.419 4.320 -0.000 0.000 0.258 146 K C 0.164 176.702 176.600 -0.103 0.000 1.008 146 K CA -0.518 55.639 56.287 -0.216 0.000 0.928 146 K CB 0.460 32.737 32.500 -0.372 0.000 0.983 146 K HN 0.147 nan 8.250 nan 0.000 0.484 147 D N 2.429 122.783 120.400 -0.076 0.000 2.349 147 D HA -0.024 4.616 4.640 -0.000 0.000 0.266 147 D C 0.965 177.278 176.300 0.021 0.000 1.293 147 D CA 0.159 54.144 54.000 -0.025 0.000 0.926 147 D CB 0.302 41.090 40.800 -0.021 0.000 1.090 147 D HN 0.356 nan 8.370 nan 0.000 0.502 148 L N 2.882 124.133 121.223 0.047 0.000 2.201 148 L HA -0.147 4.193 4.340 -0.000 0.000 0.212 148 L C 2.087 179.000 176.870 0.071 0.000 1.105 148 L CA 0.586 55.485 54.840 0.099 0.000 0.775 148 L CB -0.201 41.947 42.059 0.147 0.000 0.913 148 L HN 0.416 nan 8.230 nan 0.000 0.440 149 Q N 0.083 119.909 119.800 0.043 0.000 2.224 149 Q HA -0.185 4.155 4.340 -0.000 0.000 0.203 149 Q C 2.243 178.262 176.000 0.031 0.000 0.970 149 Q CA 1.503 57.322 55.803 0.025 0.000 0.865 149 Q CB -0.025 28.721 28.738 0.013 0.000 0.922 149 Q HN 0.319 nan 8.270 nan 0.000 0.445 150 E N -0.392 119.834 120.200 0.043 0.000 2.072 150 E HA -0.157 4.193 4.350 -0.000 0.000 0.190 150 E C 1.714 178.377 176.600 0.104 0.000 0.982 150 E CA 1.178 57.612 56.400 0.056 0.000 0.803 150 E CB -0.137 29.589 29.700 0.043 0.000 0.755 150 E HN 0.545 nan 8.360 nan 0.000 0.453 151 E N -0.178 120.102 120.200 0.133 0.000 2.153 151 E HA -0.129 4.221 4.350 -0.000 0.000 0.194 151 E C 2.020 178.730 176.600 0.183 0.000 0.988 151 E CA 1.484 58.019 56.400 0.225 0.000 0.811 151 E CB -0.278 29.575 29.700 0.254 0.000 0.746 151 E HN 0.309 nan 8.360 nan 0.000 0.466 152 M N 0.547 120.187 119.600 0.066 0.000 2.159 152 M HA -0.118 4.361 4.480 -0.000 0.000 0.263 152 M C 1.557 177.820 176.300 -0.061 0.000 1.063 152 M CA 1.166 56.444 55.300 -0.037 0.000 1.110 152 M CB -0.945 31.616 32.600 -0.065 0.000 1.374 152 M HN 0.158 nan 8.290 nan 0.000 0.411 153 N N -0.312 118.392 118.700 0.006 0.000 2.142 153 N HA -0.176 4.564 4.740 -0.000 0.000 0.186 153 N C 1.644 177.177 175.510 0.038 0.000 1.023 153 N CA 1.064 54.115 53.050 0.001 0.000 0.852 153 N CB -0.703 37.804 38.487 0.034 0.000 0.998 153 N HN 0.369 nan 8.380 nan 0.000 0.424 154 Y N 1.482 121.773 120.300 -0.016 0.000 2.070 154 Y HA -0.157 4.393 4.550 -0.000 0.000 0.280 154 Y C 2.285 178.180 175.900 -0.008 0.000 1.148 154 Y CA 1.218 59.322 58.100 0.007 0.000 1.125 154 Y CB -0.715 37.779 38.460 0.057 0.000 0.975 154 Y HN -0.059 nan 8.280 nan 0.000 0.492 155 I N 0.421 120.936 120.570 -0.093 0.000 2.361 155 I HA -0.276 3.894 4.170 -0.000 0.000 0.251 155 I C 2.204 178.097 176.117 -0.374 0.000 1.133 155 I CA 1.216 62.360 61.300 -0.259 0.000 1.413 155 I CB -0.603 37.336 38.000 -0.102 0.000 1.073 155 I HN 0.386 nan 8.210 nan 0.000 0.424 156 I N -0.004 120.354 120.570 -0.353 0.000 2.286 156 I HA -0.279 3.891 4.170 -0.000 0.000 0.248 156 I C 2.498 178.503 176.117 -0.187 0.000 1.115 156 I CA 1.241 62.288 61.300 -0.422 0.000 1.392 156 I CB -0.682 37.091 38.000 -0.378 0.000 1.065 156 I HN 0.267 nan 8.210 nan 0.000 0.418 157 A N 1.277 123.995 122.820 -0.170 0.000 1.872 157 A HA -0.128 4.192 4.320 -0.000 0.000 0.214 157 A C 2.224 179.710 177.584 -0.164 0.000 1.187 157 A CA 1.015 52.980 52.037 -0.120 0.000 0.614 157 A CB -0.485 18.459 19.000 -0.093 0.000 0.826 157 A HN 0.238 nan 8.150 nan 0.000 0.442 158 I N 0.266 120.670 120.570 -0.277 0.000 2.163 158 I HA -0.267 3.903 4.170 -0.000 0.000 0.243 158 I C 2.441 178.424 176.117 -0.224 0.000 1.085 158 I CA 1.552 62.696 61.300 -0.261 0.000 1.347 158 I CB -1.178 36.621 38.000 -0.336 0.000 1.044 158 I HN 0.313 nan 8.210 nan 0.000 0.408 159 I N 0.569 120.961 120.570 -0.296 0.000 2.286 159 I HA -0.273 3.896 4.170 -0.000 0.000 0.248 159 I C 2.422 178.427 176.117 -0.186 0.000 1.115 159 I CA 1.254 62.341 61.300 -0.355 0.000 1.392 159 I CB -0.362 37.307 38.000 -0.552 0.000 1.065 159 I HN 0.259 nan 8.210 nan 0.000 0.418 160 E N 0.670 120.817 120.200 -0.088 0.000 2.153 160 E HA -0.244 4.106 4.350 -0.000 0.000 0.194 160 E C 2.312 178.882 176.600 -0.050 0.000 0.988 160 E CA 1.566 57.937 56.400 -0.048 0.000 0.811 160 E CB -0.060 29.636 29.700 -0.006 0.000 0.746 160 E HN 0.627 nan 8.360 nan 0.000 0.466 161 E N 0.710 120.873 120.200 -0.062 0.000 2.299 161 E HA -0.051 4.299 4.350 -0.000 0.000 0.193 161 E C 0.823 177.402 176.600 -0.035 0.000 0.998 161 E CA 0.626 57.001 56.400 -0.041 0.000 0.851 161 E CB -0.072 29.602 29.700 -0.042 0.000 0.795 161 E HN 0.258 nan 8.360 nan 0.000 0.492 162 Q N -0.409 119.355 119.800 -0.061 0.000 3.180 162 Q HA 0.156 4.496 4.340 -0.000 0.000 0.317 162 Q C -2.203 173.759 176.000 -0.063 0.000 0.824 162 Q CA -1.308 54.468 55.803 -0.044 0.000 0.926 162 Q CB 1.950 30.666 28.738 -0.037 0.000 1.487 162 Q HN 0.281 nan 8.270 nan 0.000 0.389 163 P HA -0.145 nan 4.420 nan 0.000 0.231 163 P C 0.408 177.825 177.300 0.194 0.000 1.158 163 P CA 0.891 64.059 63.100 0.113 0.000 0.763 163 P CB 0.428 32.201 31.700 0.121 0.000 0.805 164 K N -0.675 119.742 120.400 0.027 0.000 2.358 164 K HA 0.117 4.437 4.320 -0.000 0.000 0.200 164 K C 0.662 177.092 176.600 -0.283 0.000 1.030 164 K CA -0.272 55.968 56.287 -0.079 0.000 1.097 164 K CB -0.106 32.432 32.500 0.062 0.000 0.862 164 K HN 0.124 nan 8.250 nan 0.000 0.534 165 N N 0.704 119.288 118.700 -0.193 0.000 2.458 165 N HA 0.006 4.746 4.740 -0.000 0.000 0.270 165 N C 0.568 175.991 175.510 -0.145 0.000 1.102 165 N CA 0.156 53.145 53.050 -0.102 0.000 0.967 165 N CB 0.517 38.982 38.487 -0.037 0.000 1.078 165 N HN -0.046 nan 8.380 nan 0.000 0.471 166 Y N 2.618 122.913 120.300 -0.009 0.000 2.200 166 Y HA -0.175 4.375 4.550 -0.000 0.000 0.290 166 Y C 2.100 178.032 175.900 0.055 0.000 1.137 166 Y CA 1.328 59.477 58.100 0.081 0.000 1.163 166 Y CB 0.161 38.694 38.460 0.122 0.000 0.988 166 Y HN 0.577 nan 8.280 nan 0.000 0.518 167 Q N -0.320 119.564 119.800 0.140 0.000 2.124 167 Q HA -0.146 4.194 4.340 -0.000 0.000 0.202 167 Q C 2.525 178.269 176.000 -0.427 0.000 0.977 167 Q CA 1.915 57.677 55.803 -0.069 0.000 0.850 167 Q CB -0.830 27.872 28.738 -0.060 0.000 0.901 167 Q HN 0.553 nan 8.270 nan 0.000 0.429 168 V N -3.385 116.242 119.914 -0.479 0.000 2.427 168 V HA -0.151 3.969 4.120 -0.000 0.000 0.248 168 V C 1.587 177.402 176.094 -0.465 0.000 1.051 168 V CA 1.330 63.216 62.300 -0.690 0.000 1.048 168 V CB -0.993 30.480 31.823 -0.583 0.000 0.666 168 V HN 0.348 nan 8.190 nan 0.000 0.456 169 W N 0.265 121.403 121.300 -0.270 0.000 2.436 169 W HA 0.018 4.678 4.660 -0.000 0.000 0.284 169 W C 2.671 179.099 176.519 -0.152 0.000 1.225 169 W CA 1.468 58.686 57.345 -0.211 0.000 1.271 169 W CB -0.473 28.907 29.460 -0.133 0.000 1.114 169 W HN 0.444 nan 8.180 nan 0.000 0.559 170 H N -1.493 117.602 119.070 0.042 0.000 2.357 170 H HA -0.214 4.342 4.556 -0.000 0.000 0.301 170 H C 2.089 177.344 175.328 -0.122 0.000 1.082 170 H CA 2.453 58.484 56.048 -0.028 0.000 1.342 170 H CB -0.528 29.235 29.762 0.001 0.000 1.389 170 H HN 0.151 nan 8.280 nan 0.000 0.511 171 H N 0.313 119.146 119.070 -0.395 0.000 2.319 171 H HA -0.073 4.483 4.556 -0.000 0.000 0.299 171 H C 2.617 177.693 175.328 -0.420 0.000 1.092 171 H CA 2.074 57.846 56.048 -0.460 0.000 1.302 171 H CB -0.108 29.305 29.762 -0.582 0.000 1.373 171 H HN 0.248 nan 8.280 nan 0.000 0.497 172 R N 0.244 120.533 120.500 -0.351 0.000 2.081 172 R HA -0.146 4.194 4.340 -0.000 0.000 0.235 172 R C 2.552 178.700 176.300 -0.254 0.000 1.131 172 R CA 1.634 57.527 56.100 -0.345 0.000 0.960 172 R CB -0.176 29.887 30.300 -0.395 0.000 0.856 172 R HN 0.326 nan 8.270 nan 0.000 0.436 173 R N 0.057 120.421 120.500 -0.227 0.000 2.096 173 R HA -0.091 4.249 4.340 -0.000 0.000 0.235 173 R C 2.016 178.056 176.300 -0.432 0.000 1.127 173 R CA 1.513 57.423 56.100 -0.317 0.000 0.968 173 R CB -0.132 29.855 30.300 -0.521 0.000 0.861 173 R HN 0.116 nan 8.270 nan 0.000 0.440 174 V N 1.384 120.941 119.914 -0.595 0.000 2.407 174 V HA -0.242 3.878 4.120 -0.000 0.000 0.248 174 V C 2.365 177.962 176.094 -0.827 0.000 1.055 174 V CA 1.612 63.471 62.300 -0.736 0.000 1.049 174 V CB -0.370 30.896 31.823 -0.928 0.000 0.662 174 V HN 0.346 nan 8.190 nan 0.000 0.455 175 L N -0.514 120.296 121.223 -0.687 0.000 2.017 175 L HA -0.153 4.187 4.340 -0.000 0.000 0.208 175 L C 2.492 179.320 176.870 -0.069 0.000 1.073 175 L CA 1.252 55.849 54.840 -0.405 0.000 0.745 175 L CB -0.672 41.195 42.059 -0.320 0.000 0.894 175 L HN 0.198 nan 8.230 nan 0.000 0.432 176 V N -0.148 119.765 119.914 -0.002 0.000 2.407 176 V HA -0.270 3.850 4.120 -0.000 0.000 0.248 176 V C 2.344 178.652 176.094 0.356 0.000 1.055 176 V CA 1.716 64.128 62.300 0.188 0.000 1.049 176 V CB -0.479 31.546 31.823 0.336 0.000 0.662 176 V HN 0.456 nan 8.190 nan 0.000 0.455 177 E N -1.052 119.353 120.200 0.342 0.000 2.047 177 E HA -0.220 4.130 4.350 -0.000 0.000 0.191 177 E C 2.127 178.969 176.600 0.403 0.000 0.987 177 E CA 1.551 58.198 56.400 0.411 0.000 0.799 177 E CB -0.182 29.685 29.700 0.278 0.000 0.752 177 E HN 0.638 nan 8.360 nan 0.000 0.449 178 W N 0.879 122.251 121.300 0.121 0.000 2.335 178 W HA -0.122 4.538 4.660 -0.000 0.000 0.311 178 W C 2.018 178.583 176.519 0.078 0.000 1.213 178 W CA 0.804 58.194 57.345 0.075 0.000 1.274 178 W CB -0.947 28.530 29.460 0.030 0.000 1.148 178 W HN 0.106 nan 8.180 nan 0.000 0.498 179 L N 0.386 121.804 121.223 0.325 0.000 2.395 179 L HA -0.064 4.276 4.340 -0.000 0.000 0.218 179 L C 1.184 178.164 176.870 0.183 0.000 1.130 179 L CA 0.733 55.691 54.840 0.196 0.000 0.826 179 L CB -0.676 41.461 42.059 0.129 0.000 0.941 179 L HN -0.117 nan 8.230 nan 0.000 0.451 180 K N 0.669 121.232 120.400 0.272 0.000 3.016 180 K HA -0.227 4.092 4.320 -0.000 0.000 0.262 180 K C -0.226 176.511 176.600 0.227 0.000 1.043 180 K CA 0.849 57.356 56.287 0.367 0.000 0.761 180 K CB -1.737 30.918 32.500 0.259 0.000 1.230 180 K HN 0.373 nan 8.250 nan 0.000 0.485 181 D N 0.291 120.711 120.400 0.033 0.000 2.462 181 D HA 0.248 4.888 4.640 -0.000 0.000 0.245 181 D C -1.793 174.305 176.300 -0.336 0.000 1.122 181 D CA -1.951 51.974 54.000 -0.124 0.000 0.864 181 D CB 1.292 42.068 40.800 -0.041 0.000 1.098 181 D HN -0.066 nan 8.370 nan 0.000 0.541 182 P HA 0.065 nan 4.420 nan 0.000 0.274 182 P C 0.875 177.989 177.300 -0.310 0.000 1.352 182 P CA -0.033 62.688 63.100 -0.631 0.000 0.947 182 P CB 0.321 31.287 31.700 -1.224 0.000 1.437 183 S N 0.218 115.791 115.700 -0.211 0.000 2.420 183 S HA -0.228 4.242 4.470 -0.000 0.000 0.237 183 S C 1.924 176.471 174.600 -0.088 0.000 1.023 183 S CA 1.158 59.283 58.200 -0.125 0.000 0.991 183 S CB -0.939 62.210 63.200 -0.086 0.000 0.792 183 S HN 0.245 nan 8.310 nan 0.000 0.488 184 Q N -0.006 119.747 119.800 -0.079 0.000 2.339 184 Q HA 0.060 4.400 4.340 -0.000 0.000 0.205 184 Q C 1.977 177.989 176.000 0.020 0.000 0.925 184 Q CA 0.475 56.257 55.803 -0.034 0.000 0.898 184 Q CB 0.023 28.730 28.738 -0.052 0.000 1.013 184 Q HN 0.497 nan 8.270 nan 0.000 0.504 185 E N 1.398 121.605 120.200 0.012 0.000 2.035 185 E HA -0.224 4.125 4.350 -0.000 0.000 0.204 185 E C 2.062 178.723 176.600 0.102 0.000 1.025 185 E CA 1.178 57.650 56.400 0.119 0.000 0.835 185 E CB -0.564 29.179 29.700 0.071 0.000 0.764 185 E HN 0.347 nan 8.360 nan 0.000 0.457 186 L N 0.617 121.822 121.223 -0.030 0.000 2.081 186 L HA -0.223 4.117 4.340 -0.000 0.000 0.212 186 L C 2.674 179.466 176.870 -0.131 0.000 1.080 186 L CA 1.663 56.432 54.840 -0.119 0.000 0.754 186 L CB -0.459 41.495 42.059 -0.176 0.000 0.893 186 L HN 0.250 nan 8.230 nan 0.000 0.433 187 E N 0.032 120.200 120.200 -0.054 0.000 2.072 187 E HA -0.239 4.111 4.350 -0.000 0.000 0.190 187 E C 2.170 178.772 176.600 0.005 0.000 0.982 187 E CA 0.846 57.223 56.400 -0.039 0.000 0.803 187 E CB -0.091 29.605 29.700 -0.007 0.000 0.755 187 E HN 0.362 nan 8.360 nan 0.000 0.453 188 F N 1.541 121.454 119.950 -0.062 0.000 2.102 188 F HA -0.138 4.389 4.527 -0.000 0.000 0.298 188 F C 1.873 177.652 175.800 -0.035 0.000 1.105 188 F CA 1.512 59.481 58.000 -0.052 0.000 1.239 188 F CB -0.286 38.682 39.000 -0.054 0.000 0.991 188 F HN 0.001 nan 8.300 nan 0.000 0.474 189 I N 0.490 120.936 120.570 -0.207 0.000 2.286 189 I HA -0.291 3.879 4.170 -0.000 0.000 0.248 189 I C 2.667 178.590 176.117 -0.324 0.000 1.115 189 I CA 1.200 62.325 61.300 -0.292 0.000 1.392 189 I CB -0.954 36.988 38.000 -0.096 0.000 1.065 189 I HN 0.271 nan 8.210 nan 0.000 0.418 190 A N 0.365 123.032 122.820 -0.255 0.000 1.972 190 A HA -0.216 4.104 4.320 -0.000 0.000 0.219 190 A C 1.889 179.401 177.584 -0.120 0.000 1.169 190 A CA 1.887 53.829 52.037 -0.158 0.000 0.635 190 A CB -0.463 18.456 19.000 -0.136 0.000 0.810 190 A HN 0.342 nan 8.150 nan 0.000 0.446 191 D N 0.036 120.329 120.400 -0.179 0.000 2.123 191 D HA -0.089 4.551 4.640 -0.000 0.000 0.200 191 D C 1.900 178.085 176.300 -0.190 0.000 0.976 191 D CA 0.824 54.733 54.000 -0.153 0.000 0.831 191 D CB -0.224 40.490 40.800 -0.142 0.000 0.974 191 D HN 0.332 nan 8.370 nan 0.000 0.469 192 I N 0.883 121.259 120.570 -0.322 0.000 2.202 192 I HA -0.170 4.000 4.170 -0.000 0.000 0.242 192 I C 2.398 178.425 176.117 -0.150 0.000 1.091 192 I CA 0.730 61.882 61.300 -0.248 0.000 1.368 192 I CB -0.952 36.877 38.000 -0.284 0.000 1.058 192 I HN 0.056 nan 8.210 nan 0.000 0.410 193 L N 0.503 121.610 121.223 -0.192 0.000 2.450 193 L HA -0.173 4.167 4.340 -0.000 0.000 0.224 193 L C 2.144 178.985 176.870 -0.048 0.000 1.149 193 L CA 0.718 55.465 54.840 -0.155 0.000 0.816 193 L CB -0.626 41.276 42.059 -0.261 0.000 0.932 193 L HN 0.409 nan 8.230 nan 0.000 0.449 194 N N -0.221 118.450 118.700 -0.049 0.000 2.415 194 N HA -0.105 4.635 4.740 -0.000 0.000 0.176 194 N C 1.537 177.042 175.510 -0.008 0.000 1.042 194 N CA 0.591 53.633 53.050 -0.014 0.000 0.902 194 N CB 0.346 38.824 38.487 -0.016 0.000 0.986 194 N HN 0.529 nan 8.380 nan 0.000 0.447 195 Q N -0.800 118.988 119.800 -0.019 0.000 2.376 195 Q HA 0.043 4.383 4.340 -0.000 0.000 0.206 195 Q C -0.520 175.489 176.000 0.015 0.000 0.921 195 Q CA 0.503 56.304 55.803 -0.004 0.000 0.911 195 Q CB 0.708 29.438 28.738 -0.013 0.000 1.032 195 Q HN 0.073 nan 8.270 nan 0.000 0.510 196 D N -0.859 119.552 120.400 0.018 0.000 2.351 196 D HA 0.231 4.870 4.640 -0.000 0.000 0.235 196 D C -0.330 176.010 176.300 0.068 0.000 1.331 196 D CA -0.181 53.848 54.000 0.049 0.000 0.959 196 D CB 0.852 41.687 40.800 0.057 0.000 1.432 196 D HN 0.034 nan 8.370 nan 0.000 0.544 197 A N 3.245 126.126 122.820 0.102 0.000 2.225 197 A HA -0.086 4.234 4.320 -0.000 0.000 0.215 197 A C 1.362 179.173 177.584 0.377 0.000 1.164 197 A CA 0.969 53.119 52.037 0.189 0.000 0.710 197 A CB 0.007 19.107 19.000 0.167 0.000 0.780 197 A HN 0.446 nan 8.150 nan 0.000 0.473 198 K N -0.248 120.321 120.400 0.282 0.000 2.469 198 K HA 0.085 4.405 4.320 -0.000 0.000 0.204 198 K C 0.045 176.830 176.600 0.307 0.000 1.047 198 K CA -0.433 56.051 56.287 0.329 0.000 1.072 198 K CB 0.237 32.849 32.500 0.187 0.000 0.863 198 K HN 0.295 nan 8.250 nan 0.000 0.530 199 N N 1.538 120.367 118.700 0.215 0.000 2.417 199 N HA -0.124 4.616 4.740 -0.000 0.000 0.272 199 N C 0.500 176.095 175.510 0.142 0.000 1.304 199 N CA 0.479 53.612 53.050 0.138 0.000 0.906 199 N CB 0.233 38.754 38.487 0.056 0.000 1.135 199 N HN 0.186 nan 8.380 nan 0.000 0.483 200 Y N 4.754 125.039 120.300 -0.026 0.000 2.165 200 Y HA -0.248 4.302 4.550 -0.000 0.000 0.286 200 Y C 2.133 177.851 175.900 -0.302 0.000 1.155 200 Y CA 1.727 59.757 58.100 -0.117 0.000 1.164 200 Y CB 0.016 38.336 38.460 -0.233 0.000 0.978 200 Y HN 0.712 nan 8.280 nan 0.000 0.513 201 H N -1.229 117.684 119.070 -0.262 0.000 2.352 201 H HA -0.164 4.392 4.556 -0.000 0.000 0.299 201 H C 2.337 176.994 175.328 -1.119 0.000 1.097 201 H CA 1.295 56.868 56.048 -0.791 0.000 1.311 201 H CB -0.703 28.267 29.762 -1.319 0.000 1.377 201 H HN 0.484 nan 8.280 nan 0.000 0.504 202 A N 0.925 123.243 122.820 -0.836 0.000 1.877 202 A HA -0.178 4.142 4.320 -0.000 0.000 0.216 202 A C 2.317 179.615 177.584 -0.478 0.000 1.186 202 A CA 1.385 52.981 52.037 -0.736 0.000 0.620 202 A CB -1.233 17.492 19.000 -0.458 0.000 0.822 202 A HN 0.445 nan 8.150 nan 0.000 0.443 203 W N -0.300 120.824 121.300 -0.293 0.000 2.363 203 W HA -0.148 4.512 4.660 -0.000 0.000 0.296 203 W C 2.654 178.989 176.519 -0.306 0.000 1.212 203 W CA 1.460 58.642 57.345 -0.272 0.000 1.260 203 W CB -0.174 29.085 29.460 -0.336 0.000 1.131 203 W HN 0.545 nan 8.180 nan 0.000 0.530 204 Q N -0.419 119.288 119.800 -0.155 0.000 2.050 204 Q HA -0.296 4.044 4.340 -0.000 0.000 0.202 204 Q C 2.100 178.102 176.000 0.004 0.000 0.980 204 Q CA 2.084 57.812 55.803 -0.125 0.000 0.840 204 Q CB -0.436 28.229 28.738 -0.123 0.000 0.898 204 Q HN 0.387 nan 8.270 nan 0.000 0.424 205 H N 0.066 119.066 119.070 -0.116 0.000 2.353 205 H HA -0.054 4.501 4.556 -0.000 0.000 0.300 205 H C 2.109 177.544 175.328 0.179 0.000 1.090 205 H CA 1.999 58.103 56.048 0.092 0.000 1.327 205 H CB 0.089 29.913 29.762 0.103 0.000 1.383 205 H HN 0.151 nan 8.280 nan 0.000 0.508 206 R N 0.073 120.611 120.500 0.063 0.000 2.081 206 R HA -0.150 4.190 4.340 -0.000 0.000 0.235 206 R C 2.286 178.571 176.300 -0.025 0.000 1.131 206 R CA 1.943 58.040 56.100 -0.004 0.000 0.960 206 R CB -0.020 30.241 30.300 -0.065 0.000 0.856 206 R HN 0.524 nan 8.270 nan 0.000 0.436 207 Q N -1.098 118.664 119.800 -0.063 0.000 2.119 207 Q HA -0.221 4.119 4.340 -0.000 0.000 0.201 207 Q C 1.703 177.719 176.000 0.027 0.000 0.972 207 Q CA 1.572 57.272 55.803 -0.172 0.000 0.847 207 Q CB -0.211 28.175 28.738 -0.587 0.000 0.903 207 Q HN 0.477 nan 8.270 nan 0.000 0.433 208 W N 0.826 122.068 121.300 -0.096 0.000 2.355 208 W HA -0.194 4.466 4.660 -0.000 0.000 0.309 208 W C 1.839 178.334 176.519 -0.040 0.000 1.206 208 W CA 1.263 58.577 57.345 -0.051 0.000 1.284 208 W CB -0.440 28.971 29.460 -0.081 0.000 1.145 208 W HN -0.193 nan 8.180 nan 0.000 0.502 209 V N 1.555 121.314 119.914 -0.258 0.000 2.255 209 V HA -0.355 3.765 4.120 -0.000 0.000 0.247 209 V C 2.341 178.244 176.094 -0.318 0.000 1.051 209 V CA 2.372 64.425 62.300 -0.411 0.000 1.018 209 V CB -1.057 30.641 31.823 -0.208 0.000 0.641 209 V HN 0.235 nan 8.190 nan 0.000 0.445 210 I N -0.465 119.923 120.570 -0.304 0.000 2.194 210 I HA -0.364 3.806 4.170 -0.000 0.000 0.246 210 I C 2.645 178.339 176.117 -0.704 0.000 1.093 210 I CA 2.106 63.098 61.300 -0.513 0.000 1.355 210 I CB -0.310 37.370 38.000 -0.533 0.000 1.046 210 I HN 0.388 nan 8.210 nan 0.000 0.413 211 Q N 0.622 120.161 119.800 -0.436 0.000 2.049 211 Q HA -0.254 4.086 4.340 -0.000 0.000 0.198 211 Q C 2.080 177.946 176.000 -0.223 0.000 0.971 211 Q CA 1.551 57.242 55.803 -0.186 0.000 0.833 211 Q CB 0.037 28.839 28.738 0.108 0.000 0.896 211 Q HN 0.257 nan 8.270 nan 0.000 0.434 212 E N -0.520 119.407 120.200 -0.455 0.000 2.110 212 E HA -0.146 4.204 4.350 -0.000 0.000 0.193 212 E C 0.328 176.475 176.600 -0.756 0.000 0.988 212 E CA 1.258 57.251 56.400 -0.678 0.000 0.804 212 E CB 0.016 28.987 29.700 -1.215 0.000 0.745 212 E HN 0.427 nan 8.360 nan 0.000 0.458 213 F N 0.139 119.869 119.950 -0.367 0.000 2.668 213 F HA 0.286 4.813 4.527 -0.000 0.000 0.301 213 F C -0.085 175.599 175.800 -0.192 0.000 1.106 213 F CA -0.084 57.771 58.000 -0.242 0.000 1.289 213 F CB -0.103 38.748 39.000 -0.249 0.000 1.006 213 F HN -0.126 nan 8.300 nan 0.000 0.535 214 R N 0.612 121.056 120.500 -0.092 0.000 3.022 214 R HA -0.226 4.114 4.340 -0.000 0.000 0.248 214 R C -1.637 174.588 176.300 -0.126 0.000 0.874 214 R CA 0.587 56.658 56.100 -0.050 0.000 0.626 214 R CB -2.581 27.816 30.300 0.162 0.000 1.255 214 R HN 0.527 nan 8.270 nan 0.000 0.496 215 L N 1.391 122.375 121.223 -0.398 0.000 3.047 215 L HA 0.301 4.641 4.340 -0.000 0.000 0.242 215 L C 0.510 177.216 176.870 -0.272 0.000 1.315 215 L CA -0.672 54.021 54.840 -0.245 0.000 1.042 215 L CB -0.165 41.767 42.059 -0.212 0.000 1.420 215 L HN 0.441 nan 8.230 nan 0.000 0.517 216 W N -0.457 120.828 121.300 -0.024 0.000 2.658 216 W HA -0.026 4.634 4.660 -0.000 0.000 0.263 216 W C 1.857 178.357 176.519 -0.031 0.000 1.274 216 W CA -0.146 57.176 57.345 -0.038 0.000 1.343 216 W CB -0.094 29.317 29.460 -0.082 0.000 1.106 216 W HN 0.318 nan 8.180 nan 0.000 0.615 217 D N 0.941 121.445 120.400 0.172 0.000 2.191 217 D HA -0.238 4.402 4.640 -0.000 0.000 0.190 217 D C 1.030 177.371 176.300 0.069 0.000 1.007 217 D CA 1.716 55.773 54.000 0.095 0.000 0.865 217 D CB -0.553 40.280 40.800 0.055 0.000 0.929 217 D HN 0.284 nan 8.370 nan 0.000 0.447 218 N N -0.631 118.104 118.700 0.057 0.000 2.184 218 N HA 0.001 4.740 4.740 -0.000 0.000 0.206 218 N C 1.166 176.733 175.510 0.095 0.000 1.151 218 N CA -0.022 53.062 53.050 0.056 0.000 0.878 218 N CB 0.654 39.159 38.487 0.030 0.000 1.014 218 N HN 0.032 nan 8.380 nan 0.000 0.512 219 E N 0.804 121.074 120.200 0.117 0.000 2.077 219 E HA -0.062 4.288 4.350 -0.000 0.000 0.193 219 E C 1.555 178.272 176.600 0.194 0.000 0.989 219 E CA 0.716 57.228 56.400 0.186 0.000 0.800 219 E CB -0.174 29.654 29.700 0.214 0.000 0.746 219 E HN 0.198 nan 8.360 nan 0.000 0.452 220 L N 0.805 122.099 121.223 0.118 0.000 2.191 220 L HA -0.132 4.208 4.340 -0.000 0.000 0.212 220 L C 2.208 179.081 176.870 0.005 0.000 1.103 220 L CA 1.810 56.672 54.840 0.036 0.000 0.769 220 L CB -0.442 41.604 42.059 -0.022 0.000 0.908 220 L HN 0.255 nan 8.230 nan 0.000 0.438 221 Q N -2.183 117.646 119.800 0.048 0.000 2.137 221 Q HA -0.229 4.111 4.340 -0.000 0.000 0.198 221 Q C 2.153 178.197 176.000 0.073 0.000 0.960 221 Q CA 1.265 57.090 55.803 0.036 0.000 0.847 221 Q CB -0.239 28.529 28.738 0.049 0.000 0.915 221 Q HN 0.619 nan 8.270 nan 0.000 0.448 222 Y N 0.421 120.726 120.300 0.009 0.000 2.181 222 Y HA -0.207 4.343 4.550 -0.000 0.000 0.288 222 Y C 1.926 177.844 175.900 0.031 0.000 1.146 222 Y CA 1.285 59.400 58.100 0.026 0.000 1.164 222 Y CB -0.303 38.186 38.460 0.047 0.000 0.982 222 Y HN -0.088 nan 8.280 nan 0.000 0.515 223 V N 0.526 120.438 119.914 -0.003 0.000 2.295 223 V HA -0.297 3.823 4.120 -0.000 0.000 0.246 223 V C 2.111 178.081 176.094 -0.206 0.000 1.049 223 V CA 2.282 64.506 62.300 -0.127 0.000 1.024 223 V CB -0.633 31.144 31.823 -0.078 0.000 0.648 223 V HN 0.388 nan 8.190 nan 0.000 0.447 224 D N -0.667 119.641 120.400 -0.152 0.000 2.149 224 D HA -0.222 4.418 4.640 -0.000 0.000 0.198 224 D C 2.160 178.399 176.300 -0.102 0.000 0.990 224 D CA 1.498 55.426 54.000 -0.119 0.000 0.839 224 D CB -0.130 40.618 40.800 -0.087 0.000 0.948 224 D HN 0.562 nan 8.370 nan 0.000 0.460 225 Q N 0.318 120.043 119.800 -0.124 0.000 2.046 225 Q HA -0.100 4.240 4.340 -0.000 0.000 0.200 225 Q C 2.414 178.317 176.000 -0.163 0.000 0.975 225 Q CA 0.715 56.446 55.803 -0.120 0.000 0.836 225 Q CB -0.045 28.627 28.738 -0.111 0.000 0.896 225 Q HN 0.288 nan 8.270 nan 0.000 0.428 226 L N 0.504 121.568 121.223 -0.264 0.000 2.156 226 L HA -0.131 4.209 4.340 -0.000 0.000 0.208 226 L C 2.368 179.141 176.870 -0.161 0.000 1.095 226 L CA 0.513 55.219 54.840 -0.222 0.000 0.770 226 L CB -0.219 41.677 42.059 -0.271 0.000 0.914 226 L HN 0.310 nan 8.230 nan 0.000 0.439 227 L N -0.676 120.424 121.223 -0.204 0.000 2.275 227 L HA -0.177 4.163 4.340 -0.000 0.000 0.215 227 L C 2.689 179.496 176.870 -0.106 0.000 1.119 227 L CA 0.715 55.428 54.840 -0.213 0.000 0.790 227 L CB -0.353 41.496 42.059 -0.351 0.000 0.919 227 L HN 0.076 nan 8.230 nan 0.000 0.443 228 K N -0.553 119.798 120.400 -0.082 0.000 2.186 228 K HA -0.064 4.256 4.320 -0.000 0.000 0.202 228 K C 1.817 178.399 176.600 -0.030 0.000 1.052 228 K CA 0.745 57.005 56.287 -0.044 0.000 0.965 228 K CB -0.098 32.382 32.500 -0.033 0.000 0.746 228 K HN 0.473 nan 8.250 nan 0.000 0.457 229 E N 0.080 120.256 120.200 -0.039 0.000 2.152 229 E HA -0.092 4.258 4.350 -0.000 0.000 0.192 229 E C 0.091 176.690 176.600 -0.001 0.000 0.983 229 E CA 1.129 57.517 56.400 -0.020 0.000 0.818 229 E CB 0.229 29.913 29.700 -0.028 0.000 0.758 229 E HN 0.243 nan 8.360 nan 0.000 0.467 230 D N -0.745 119.654 120.400 -0.003 0.000 2.362 230 D HA -0.031 4.609 4.640 -0.000 0.000 0.232 230 D C -0.063 176.263 176.300 0.043 0.000 1.329 230 D CA -0.169 53.848 54.000 0.028 0.000 0.944 230 D CB 0.869 41.693 40.800 0.039 0.000 1.471 230 D HN -0.118 nan 8.370 nan 0.000 0.533 231 V N 4.293 124.248 119.914 0.069 0.000 3.026 231 V HA -0.017 4.103 4.120 -0.000 0.000 0.265 231 V C 1.690 177.961 176.094 0.295 0.000 1.121 231 V CA 1.493 63.886 62.300 0.156 0.000 1.142 231 V CB -0.345 31.566 31.823 0.147 0.000 0.730 231 V HN 0.447 nan 8.190 nan 0.000 0.503 232 R N 0.238 120.846 120.500 0.180 0.000 2.317 232 R HA 0.116 4.455 4.340 -0.000 0.000 0.208 232 R C 0.706 177.100 176.300 0.157 0.000 0.914 232 R CA -0.175 56.020 56.100 0.158 0.000 1.060 232 R CB -0.139 30.225 30.300 0.106 0.000 1.015 232 R HN 0.378 nan 8.270 nan 0.000 0.498 233 N N 1.717 120.510 118.700 0.156 0.000 2.400 233 N HA -0.071 4.669 4.740 -0.000 0.000 0.267 233 N C 0.472 176.069 175.510 0.144 0.000 1.208 233 N CA 0.263 53.377 53.050 0.106 0.000 0.951 233 N CB 0.598 39.117 38.487 0.054 0.000 1.227 233 N HN 0.029 nan 8.380 nan 0.000 0.488 234 N N 1.857 120.617 118.700 0.101 0.000 2.272 234 N HA -0.098 4.642 4.740 -0.000 0.000 0.185 234 N C 1.077 176.565 175.510 -0.036 0.000 1.014 234 N CA 1.223 54.321 53.050 0.081 0.000 0.870 234 N CB 0.256 38.755 38.487 0.020 0.000 0.975 234 N HN 0.375 nan 8.380 nan 0.000 0.433 235 S N -1.080 114.505 115.700 -0.192 0.000 2.383 235 S HA -0.046 4.424 4.470 -0.000 0.000 0.227 235 S C 1.929 176.039 174.600 -0.817 0.000 1.026 235 S CA 0.874 58.725 58.200 -0.582 0.000 0.981 235 S CB -0.135 62.586 63.200 -0.799 0.000 0.818 235 S HN 0.183 nan 8.310 nan 0.000 0.472 236 V N -0.177 119.411 119.914 -0.543 0.000 2.453 236 V HA -0.111 4.009 4.120 -0.000 0.000 0.247 236 V C 1.815 177.682 176.094 -0.380 0.000 1.048 236 V CA 1.195 63.191 62.300 -0.508 0.000 1.049 236 V CB -0.772 30.850 31.823 -0.336 0.000 0.672 236 V HN 0.565 nan 8.190 nan 0.000 0.457 237 W N 0.620 121.775 121.300 -0.241 0.000 2.388 237 W HA -0.142 4.518 4.660 -0.000 0.000 0.294 237 W C 2.494 178.938 176.519 -0.125 0.000 1.212 237 W CA 1.654 58.872 57.345 -0.213 0.000 1.271 237 W CB -0.490 28.870 29.460 -0.166 0.000 1.126 237 W HN 0.303 nan 8.180 nan 0.000 0.535 238 N N 0.138 118.872 118.700 0.057 0.000 2.188 238 N HA -0.239 4.501 4.740 -0.000 0.000 0.184 238 N C 1.736 177.299 175.510 0.088 0.000 1.018 238 N CA 1.631 54.714 53.050 0.056 0.000 0.858 238 N CB -0.298 38.133 38.487 -0.092 0.000 0.989 238 N HN 0.006 nan 8.380 nan 0.000 0.426 239 Q N 0.767 120.507 119.800 -0.099 0.000 2.124 239 Q HA -0.055 4.285 4.340 -0.000 0.000 0.202 239 Q C 2.082 178.218 176.000 0.227 0.000 0.977 239 Q CA 1.370 57.205 55.803 0.053 0.000 0.850 239 Q CB -0.231 28.446 28.738 -0.102 0.000 0.901 239 Q HN 0.323 nan 8.270 nan 0.000 0.429 240 R N -0.950 119.594 120.500 0.073 0.000 2.083 240 R HA -0.209 4.131 4.340 -0.000 0.000 0.237 240 R C 2.340 178.802 176.300 0.270 0.000 1.137 240 R CA 1.708 57.840 56.100 0.055 0.000 0.951 240 R CB -0.524 29.646 30.300 -0.216 0.000 0.851 240 R HN 0.511 nan 8.270 nan 0.000 0.434 241 H N -0.353 118.933 119.070 0.360 0.000 2.457 241 H HA -0.166 4.390 4.556 -0.000 0.000 0.294 241 H C 1.770 177.333 175.328 0.391 0.000 1.064 241 H CA 1.664 58.028 56.048 0.527 0.000 1.330 241 H CB -0.154 29.930 29.762 0.537 0.000 1.395 241 H HN 0.255 nan 8.280 nan 0.000 0.541 242 F N 0.989 121.133 119.950 0.324 0.000 2.113 242 F HA -0.159 4.368 4.527 -0.000 0.000 0.297 242 F C 2.278 178.219 175.800 0.236 0.000 1.103 242 F CA 1.335 59.502 58.000 0.278 0.000 1.248 242 F CB -0.780 38.377 39.000 0.262 0.000 0.999 242 F HN -0.049 nan 8.300 nan 0.000 0.475 243 V N 1.163 121.162 119.914 0.142 0.000 2.237 243 V HA -0.317 3.803 4.120 -0.000 0.000 0.245 243 V C 2.523 178.490 176.094 -0.212 0.000 1.046 243 V CA 2.314 64.630 62.300 0.028 0.000 1.007 243 V CB -0.710 31.214 31.823 0.168 0.000 0.638 243 V HN 0.376 nan 8.190 nan 0.000 0.445 244 I N 1.202 121.668 120.570 -0.173 0.000 2.127 244 I HA -0.266 3.904 4.170 -0.000 0.000 0.241 244 I C 2.626 178.459 176.117 -0.472 0.000 1.075 244 I CA 2.107 63.190 61.300 -0.361 0.000 1.334 244 I CB -0.587 37.145 38.000 -0.447 0.000 1.040 244 I HN 0.503 nan 8.210 nan 0.000 0.405 245 S N 0.203 115.676 115.700 -0.378 0.000 2.507 245 S HA -0.077 4.393 4.470 -0.000 0.000 0.235 245 S C 1.470 175.873 174.600 -0.329 0.000 0.988 245 S CA 0.836 58.864 58.200 -0.288 0.000 0.944 245 S CB -0.384 62.699 63.200 -0.194 0.000 0.762 245 S HN 0.446 nan 8.310 nan 0.000 0.526 246 N N 1.053 119.443 118.700 -0.516 0.000 2.236 246 N HA 0.109 4.849 4.740 -0.000 0.000 0.196 246 N C 1.136 176.087 175.510 -0.932 0.000 1.114 246 N CA 1.093 53.687 53.050 -0.760 0.000 0.859 246 N CB 0.815 38.593 38.487 -1.182 0.000 0.982 246 N HN 0.804 nan 8.380 nan 0.000 0.493 247 T N -2.522 111.612 114.554 -0.700 0.000 3.066 247 T HA -0.006 4.344 4.350 -0.000 0.000 0.176 247 T C 1.974 176.446 174.700 -0.380 0.000 0.826 247 T CA 0.927 62.680 62.100 -0.577 0.000 1.280 247 T CB -0.739 67.847 68.868 -0.471 0.000 2.214 247 T HN 0.006 nan 8.240 nan 0.000 0.399 248 T N -0.299 114.059 114.554 -0.327 0.000 2.821 248 T HA 0.380 4.730 4.350 -0.000 0.000 0.267 248 T C 1.527 176.068 174.700 -0.265 0.000 1.046 248 T CA 1.143 63.085 62.100 -0.263 0.000 1.139 248 T CB -1.435 67.287 68.868 -0.243 0.000 0.871 248 T HN 1.787 nan 8.240 nan 0.000 0.454 249 G N 0.200 108.789 108.800 -0.352 0.000 2.757 249 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.638 249 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.638 249 G C -0.212 174.470 174.900 -0.363 0.000 1.344 249 G CA -0.137 44.794 45.100 -0.282 0.000 0.855 249 G HN 0.370 nan 8.290 nan 0.000 0.537 250 Y N 0.466 120.715 120.300 -0.086 0.000 2.481 250 Y HA 0.258 4.808 4.550 -0.000 0.000 0.247 250 Y C 2.770 178.653 175.900 -0.027 0.000 1.151 250 Y CA 0.972 59.038 58.100 -0.057 0.000 1.238 250 Y CB 0.651 39.078 38.460 -0.055 0.000 1.179 250 Y HN 0.749 nan 8.280 nan 0.000 0.524 251 S N -1.057 114.695 115.700 0.087 0.000 2.447 251 S HA -0.141 4.329 4.470 -0.000 0.000 0.233 251 S C 0.682 175.306 174.600 0.038 0.000 1.006 251 S CA 0.696 58.933 58.200 0.061 0.000 0.957 251 S CB -0.287 62.932 63.200 0.031 0.000 0.773 251 S HN 0.312 nan 8.310 nan 0.000 0.507 252 D N 1.954 122.359 120.400 0.009 0.000 2.344 252 D HA 0.168 4.807 4.640 -0.000 0.000 0.253 252 D C 1.161 177.475 176.300 0.023 0.000 1.255 252 D CA -0.297 53.702 54.000 -0.002 0.000 0.894 252 D CB 0.473 41.251 40.800 -0.038 0.000 1.067 252 D HN 0.150 nan 8.370 nan 0.000 0.492 253 R N 3.105 123.629 120.500 0.039 0.000 2.154 253 R HA -0.224 4.116 4.340 -0.000 0.000 0.248 253 R C 1.710 178.036 176.300 0.044 0.000 1.155 253 R CA 1.499 57.634 56.100 0.058 0.000 0.979 253 R CB -0.331 30.003 30.300 0.057 0.000 0.869 253 R HN 0.504 nan 8.270 nan 0.000 0.452 254 A N 0.591 123.423 122.820 0.021 0.000 1.929 254 A HA -0.057 4.262 4.320 -0.000 0.000 0.216 254 A C 2.388 179.976 177.584 0.008 0.000 1.176 254 A CA 1.072 53.116 52.037 0.012 0.000 0.628 254 A CB -0.192 18.807 19.000 -0.002 0.000 0.816 254 A HN 0.105 nan 8.150 nan 0.000 0.444 255 V N -0.374 119.536 119.914 -0.006 0.000 2.323 255 V HA -0.175 3.945 4.120 -0.000 0.000 0.244 255 V C 2.432 178.550 176.094 0.041 0.000 1.041 255 V CA 1.689 63.972 62.300 -0.027 0.000 1.025 255 V CB -0.795 30.963 31.823 -0.108 0.000 0.656 255 V HN 0.555 nan 8.190 nan 0.000 0.451 256 L N 0.829 122.104 121.223 0.086 0.000 2.043 256 L HA -0.200 4.140 4.340 -0.000 0.000 0.212 256 L C 2.613 179.533 176.870 0.084 0.000 1.075 256 L CA 2.552 57.475 54.840 0.139 0.000 0.752 256 L CB -0.790 41.340 42.059 0.119 0.000 0.891 256 L HN 0.385 nan 8.230 nan 0.000 0.432 257 E N -0.468 119.769 120.200 0.061 0.000 2.072 257 E HA -0.251 4.099 4.350 -0.000 0.000 0.191 257 E C 2.510 179.146 176.600 0.059 0.000 0.985 257 E CA 1.324 57.752 56.400 0.048 0.000 0.801 257 E CB -0.375 29.352 29.700 0.044 0.000 0.750 257 E HN 0.619 nan 8.360 nan 0.000 0.452 258 R N -0.177 120.359 120.500 0.059 0.000 2.081 258 R HA -0.148 4.192 4.340 -0.000 0.000 0.235 258 R C 2.371 178.747 176.300 0.126 0.000 1.131 258 R CA 1.842 57.982 56.100 0.066 0.000 0.960 258 R CB -0.237 30.076 30.300 0.023 0.000 0.856 258 R HN 0.260 nan 8.270 nan 0.000 0.436 259 E N 0.150 120.444 120.200 0.156 0.000 2.047 259 E HA -0.117 4.233 4.350 -0.000 0.000 0.191 259 E C 2.111 178.888 176.600 0.296 0.000 0.987 259 E CA 1.093 57.665 56.400 0.286 0.000 0.799 259 E CB -0.291 29.642 29.700 0.389 0.000 0.752 259 E HN 0.184 nan 8.360 nan 0.000 0.449 260 V N 1.442 121.444 119.914 0.148 0.000 2.407 260 V HA -0.251 3.869 4.120 -0.000 0.000 0.248 260 V C 2.510 178.637 176.094 0.054 0.000 1.055 260 V CA 1.754 64.088 62.300 0.056 0.000 1.049 260 V CB -0.421 31.373 31.823 -0.047 0.000 0.662 260 V HN 0.185 nan 8.190 nan 0.000 0.455 261 Q N -0.620 119.228 119.800 0.078 0.000 2.079 261 Q HA -0.211 4.129 4.340 -0.000 0.000 0.200 261 Q C 2.038 178.095 176.000 0.096 0.000 0.974 261 Q CA 1.949 57.786 55.803 0.057 0.000 0.840 261 Q CB -0.632 28.142 28.738 0.060 0.000 0.898 261 Q HN 0.731 nan 8.270 nan 0.000 0.430 262 Y N 0.172 120.499 120.300 0.045 0.000 2.181 262 Y HA -0.207 4.343 4.550 -0.000 0.000 0.288 262 Y C 2.017 177.972 175.900 0.092 0.000 1.146 262 Y CA 2.241 60.376 58.100 0.058 0.000 1.164 262 Y CB -0.436 38.069 38.460 0.076 0.000 0.982 262 Y HN 0.133 nan 8.280 nan 0.000 0.515 263 T N 1.240 115.924 114.554 0.216 0.000 2.737 263 T HA -0.170 4.179 4.350 -0.000 0.000 0.265 263 T C 2.020 176.629 174.700 -0.151 0.000 1.038 263 T CA 1.734 63.906 62.100 0.119 0.000 1.144 263 T CB -0.572 68.431 68.868 0.224 0.000 0.866 263 T HN 0.314 nan 8.240 nan 0.000 0.434 264 L N 0.865 121.989 121.223 -0.166 0.000 2.079 264 L HA -0.107 4.233 4.340 -0.000 0.000 0.210 264 L C 2.871 179.616 176.870 -0.208 0.000 1.081 264 L CA 1.048 55.741 54.840 -0.246 0.000 0.752 264 L CB -0.518 41.424 42.059 -0.194 0.000 0.896 264 L HN 0.158 nan 8.230 nan 0.000 0.433 265 E N -0.300 119.798 120.200 -0.169 0.000 2.077 265 E HA -0.181 4.169 4.350 -0.000 0.000 0.193 265 E C 2.257 178.753 176.600 -0.173 0.000 0.989 265 E CA 1.152 57.456 56.400 -0.160 0.000 0.800 265 E CB -0.155 29.452 29.700 -0.155 0.000 0.746 265 E HN 0.387 nan 8.360 nan 0.000 0.452 266 M N 0.021 119.486 119.600 -0.225 0.000 2.175 266 M HA -0.026 4.454 4.480 -0.000 0.000 0.264 266 M C 2.436 178.674 176.300 -0.104 0.000 1.063 266 M CA 0.886 56.098 55.300 -0.147 0.000 1.119 266 M CB -0.776 31.790 32.600 -0.057 0.000 1.377 266 M HN 0.073 nan 8.290 nan 0.000 0.415 267 I N 0.682 121.130 120.570 -0.204 0.000 2.226 267 I HA -0.277 3.893 4.170 -0.000 0.000 0.245 267 I C 2.892 178.991 176.117 -0.029 0.000 1.100 267 I CA 1.726 62.891 61.300 -0.225 0.000 1.374 267 I CB -0.708 36.967 38.000 -0.542 0.000 1.057 267 I HN 0.333 nan 8.210 nan 0.000 0.413 268 K N 0.680 121.042 120.400 -0.065 0.000 2.147 268 K HA -0.151 4.169 4.320 -0.000 0.000 0.205 268 K C 1.826 178.526 176.600 0.168 0.000 1.049 268 K CA 1.362 57.665 56.287 0.026 0.000 0.936 268 K CB -0.979 31.442 32.500 -0.132 0.000 0.722 268 K HN 0.160 nan 8.250 nan 0.000 0.446 269 L N -0.525 120.738 121.223 0.066 0.000 2.109 269 L HA 0.091 4.430 4.340 -0.000 0.000 0.207 269 L C 0.508 177.432 176.870 0.090 0.000 1.086 269 L CA 1.050 55.931 54.840 0.068 0.000 0.760 269 L CB 0.564 42.636 42.059 0.021 0.000 0.910 269 L HN 0.160 nan 8.230 nan 0.000 0.437 270 V N 0.684 120.659 119.914 0.100 0.000 2.558 270 V HA 0.198 4.318 4.120 -0.000 0.000 0.261 270 V C -1.598 174.603 176.094 0.178 0.000 0.958 270 V CA -0.758 61.619 62.300 0.128 0.000 0.852 270 V CB 1.330 33.218 31.823 0.110 0.000 1.067 270 V HN 0.029 nan 8.190 nan 0.000 0.468 271 P HA -0.176 nan 4.420 nan 0.000 0.218 271 P C 0.541 178.140 177.300 0.498 0.000 1.146 271 P CA 1.226 64.551 63.100 0.376 0.000 0.813 271 P CB 0.291 32.206 31.700 0.358 0.000 0.778 272 H N 0.188 119.447 119.070 0.316 0.000 2.726 272 H HA 0.402 4.958 4.556 -0.000 0.000 0.244 272 H C -0.647 174.883 175.328 0.338 0.000 1.669 272 H CA -0.493 55.794 56.048 0.400 0.000 1.293 272 H CB -1.092 28.820 29.762 0.250 0.000 1.640 272 H HN -0.111 nan 8.280 nan 0.000 0.553 273 N N 2.249 121.020 118.700 0.118 0.000 2.581 273 N HA 0.025 4.765 4.740 -0.000 0.000 0.279 273 N C 0.563 175.822 175.510 -0.420 0.000 1.124 273 N CA -0.426 52.557 53.050 -0.111 0.000 0.833 273 N CB 0.953 39.416 38.487 -0.040 0.000 1.338 273 N HN 0.597 nan 8.380 nan 0.000 0.533 274 E N 1.294 121.006 120.200 -0.813 0.000 2.130 274 E HA -0.170 4.180 4.350 -0.000 0.000 0.196 274 E C 0.736 177.062 176.600 -0.458 0.000 0.998 274 E CA 1.355 57.197 56.400 -0.929 0.000 0.806 274 E CB 0.304 29.616 29.700 -0.647 0.000 0.738 274 E HN 0.622 nan 8.360 nan 0.000 0.459 275 S N 0.318 115.770 115.700 -0.413 0.000 2.359 275 S HA -0.219 4.251 4.470 -0.000 0.000 0.224 275 S C 2.040 176.090 174.600 -0.916 0.000 1.035 275 S CA 1.186 59.077 58.200 -0.515 0.000 1.018 275 S CB -0.316 62.621 63.200 -0.437 0.000 0.876 275 S HN 0.478 nan 8.310 nan 0.000 0.448 276 A N 0.523 122.677 122.820 -1.110 0.000 1.877 276 A HA -0.129 4.190 4.320 -0.000 0.000 0.216 276 A C 1.877 179.038 177.584 -0.705 0.000 1.186 276 A CA 1.442 52.680 52.037 -1.332 0.000 0.620 276 A CB -1.121 17.332 19.000 -0.910 0.000 0.822 276 A HN 0.674 nan 8.150 nan 0.000 0.443 277 W N 0.499 121.561 121.300 -0.397 0.000 2.363 277 W HA -0.118 4.542 4.660 -0.000 0.000 0.296 277 W C 2.176 178.633 176.519 -0.104 0.000 1.212 277 W CA 1.077 58.328 57.345 -0.156 0.000 1.260 277 W CB -0.261 29.134 29.460 -0.108 0.000 1.131 277 W HN 0.333 nan 8.180 nan 0.000 0.530 278 N N -0.760 117.937 118.700 -0.004 0.000 2.188 278 N HA -0.221 4.519 4.740 -0.000 0.000 0.184 278 N C 1.417 176.915 175.510 -0.019 0.000 1.018 278 N CA 1.411 54.448 53.050 -0.023 0.000 0.858 278 N CB -1.030 37.412 38.487 -0.075 0.000 0.989 278 N HN 0.237 nan 8.380 nan 0.000 0.426 279 Y N 1.591 121.777 120.300 -0.190 0.000 2.163 279 Y HA -0.119 4.431 4.550 -0.000 0.000 0.288 279 Y C 2.306 178.184 175.900 -0.037 0.000 1.136 279 Y CA 0.955 59.004 58.100 -0.084 0.000 1.147 279 Y CB -0.596 37.836 38.460 -0.046 0.000 0.987 279 Y HN -0.052 nan 8.280 nan 0.000 0.509 280 L N 1.214 122.421 121.223 -0.027 0.000 2.012 280 L HA -0.221 4.119 4.340 -0.000 0.000 0.210 280 L C 2.447 179.345 176.870 0.047 0.000 1.073 280 L CA 2.383 57.211 54.840 -0.021 0.000 0.748 280 L CB -0.962 41.100 42.059 0.004 0.000 0.891 280 L HN 0.281 nan 8.230 nan 0.000 0.431 281 K N -1.117 119.359 120.400 0.128 0.000 2.097 281 K HA -0.091 4.229 4.320 -0.000 0.000 0.205 281 K C 1.996 178.506 176.600 -0.150 0.000 1.050 281 K CA 1.128 57.370 56.287 -0.074 0.000 0.938 281 K CB -0.531 31.822 32.500 -0.246 0.000 0.718 281 K HN 0.498 nan 8.250 nan 0.000 0.442 282 G N 2.181 110.879 108.800 -0.170 0.000 2.446 282 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.217 282 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.217 282 G C 1.454 176.188 174.900 -0.277 0.000 1.168 282 G CA 1.169 46.139 45.100 -0.216 0.000 0.771 282 G HN 0.536 nan 8.290 nan 0.000 0.551 283 I N -2.232 118.087 120.570 -0.418 0.000 3.291 283 I HA 0.291 4.461 4.170 -0.000 0.000 0.279 283 I C 1.800 177.728 176.117 -0.314 0.000 1.294 283 I CA 0.657 61.639 61.300 -0.531 0.000 1.428 283 I CB -0.019 37.473 38.000 -0.846 0.000 1.070 283 I HN 0.114 nan 8.210 nan 0.000 0.478 284 L N 0.531 121.632 121.223 -0.203 0.000 2.685 284 L HA 0.081 4.421 4.340 -0.000 0.000 0.235 284 L C 2.642 179.500 176.870 -0.020 0.000 1.070 284 L CA 0.347 55.118 54.840 -0.115 0.000 0.888 284 L CB -0.298 41.677 42.059 -0.139 0.000 1.203 284 L HN 0.242 nan 8.230 nan 0.000 0.499 285 Q N 0.337 120.096 119.800 -0.068 0.000 2.173 285 Q HA -0.268 4.072 4.340 -0.000 0.000 0.208 285 Q C 0.835 176.831 176.000 -0.008 0.000 0.989 285 Q CA 2.215 57.988 55.803 -0.051 0.000 0.872 285 Q CB -0.325 28.357 28.738 -0.092 0.000 0.909 285 Q HN 0.353 nan 8.270 nan 0.000 0.420 286 D N 0.189 120.584 120.400 -0.008 0.000 2.289 286 D HA -0.027 4.613 4.640 -0.000 0.000 0.207 286 D C 1.851 178.177 176.300 0.043 0.000 0.966 286 D CA 0.508 54.516 54.000 0.013 0.000 0.868 286 D CB 0.077 40.880 40.800 0.005 0.000 0.943 286 D HN 0.349 nan 8.370 nan 0.000 0.514 287 R N 0.341 120.890 120.500 0.080 0.000 2.153 287 R HA 0.195 4.535 4.340 -0.000 0.000 0.218 287 R C 0.946 177.317 176.300 0.117 0.000 1.072 287 R CA 0.783 56.960 56.100 0.128 0.000 0.990 287 R CB -0.162 30.294 30.300 0.260 0.000 0.889 287 R HN 0.069 nan 8.270 nan 0.000 0.452 288 G N 1.437 110.320 108.800 0.139 0.000 3.199 288 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.680 288 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.680 288 G C 0.320 175.336 174.900 0.193 0.000 1.197 288 G CA -0.586 44.574 45.100 0.101 0.000 1.143 288 G HN 0.103 nan 8.290 nan 0.000 0.492 289 L N 1.401 122.732 121.223 0.179 0.000 2.129 289 L HA -0.176 4.164 4.340 -0.000 0.000 0.212 289 L C 3.071 180.085 176.870 0.241 0.000 1.087 289 L CA 2.279 57.270 54.840 0.253 0.000 0.757 289 L CB -0.455 41.682 42.059 0.131 0.000 0.896 289 L HN 0.852 nan 8.230 nan 0.000 0.434 290 S N -0.436 115.335 115.700 0.119 0.000 2.481 290 S HA -0.117 4.353 4.470 -0.000 0.000 0.231 290 S C 1.808 176.414 174.600 0.010 0.000 0.996 290 S CA 0.355 58.599 58.200 0.072 0.000 0.942 290 S CB -0.285 62.941 63.200 0.043 0.000 0.768 290 S HN 0.414 nan 8.310 nan 0.000 0.520 291 R N -0.084 120.365 120.500 -0.085 0.000 2.319 291 R HA 0.161 4.501 4.340 -0.000 0.000 0.204 291 R C -0.626 175.361 176.300 -0.521 0.000 0.954 291 R CA 0.323 56.236 56.100 -0.312 0.000 1.066 291 R CB -0.115 29.922 30.300 -0.439 0.000 0.991 291 R HN 0.514 nan 8.270 nan 0.000 0.486 292 Y N 0.242 120.561 120.300 0.032 0.000 2.747 292 Y HA 0.237 4.787 4.550 -0.000 0.000 0.362 292 Y C -1.566 174.349 175.900 0.025 0.000 1.026 292 Y CA -2.739 55.379 58.100 0.029 0.000 1.135 292 Y CB 0.906 39.389 38.460 0.038 0.000 1.175 292 Y HN -0.039 nan 8.280 nan 0.000 0.643 293 P HA -0.212 nan 4.420 nan 0.000 0.216 293 P C 0.612 177.954 177.300 0.071 0.000 1.150 293 P CA 1.621 64.764 63.100 0.071 0.000 0.843 293 P CB 0.567 32.289 31.700 0.038 0.000 0.787 294 N N -0.401 118.345 118.700 0.078 0.000 2.396 294 N HA -0.077 4.663 4.740 -0.000 0.000 0.180 294 N C 1.814 177.346 175.510 0.037 0.000 1.028 294 N CA 0.414 53.496 53.050 0.052 0.000 0.893 294 N CB -1.011 37.506 38.487 0.049 0.000 0.967 294 N HN 0.147 nan 8.380 nan 0.000 0.440 295 L N 0.861 122.120 121.223 0.060 0.000 2.005 295 L HA -0.026 4.314 4.340 -0.000 0.000 0.207 295 L C 2.028 178.887 176.870 -0.018 0.000 1.072 295 L CA 1.134 55.978 54.840 0.005 0.000 0.744 295 L CB -0.919 41.160 42.059 0.033 0.000 0.895 295 L HN 0.053 nan 8.230 nan 0.000 0.433 296 L N 0.241 121.478 121.223 0.023 0.000 2.021 296 L HA -0.274 4.066 4.340 -0.000 0.000 0.215 296 L C 2.222 179.088 176.870 -0.006 0.000 1.074 296 L CA 1.976 56.815 54.840 -0.001 0.000 0.760 296 L CB -1.256 40.821 42.059 0.031 0.000 0.889 296 L HN 0.441 nan 8.230 nan 0.000 0.433 297 N N -0.714 117.993 118.700 0.011 0.000 2.216 297 N HA -0.156 4.584 4.740 -0.000 0.000 0.183 297 N C 1.806 177.312 175.510 -0.006 0.000 1.017 297 N CA 1.329 54.386 53.050 0.011 0.000 0.861 297 N CB -0.175 38.323 38.487 0.018 0.000 0.986 297 N HN 0.605 nan 8.380 nan 0.000 0.428 298 Q N 0.516 120.303 119.800 -0.021 0.000 2.167 298 Q HA 0.021 4.361 4.340 -0.000 0.000 0.202 298 Q C 2.152 178.123 176.000 -0.049 0.000 0.970 298 Q CA 0.710 56.490 55.803 -0.039 0.000 0.855 298 Q CB 0.041 28.746 28.738 -0.056 0.000 0.911 298 Q HN 0.366 nan 8.270 nan 0.000 0.438 299 L N 0.065 121.253 121.223 -0.059 0.000 2.044 299 L HA -0.158 4.182 4.340 -0.000 0.000 0.205 299 L C 2.219 179.081 176.870 -0.013 0.000 1.075 299 L CA 0.775 55.588 54.840 -0.046 0.000 0.747 299 L CB -0.356 41.641 42.059 -0.104 0.000 0.903 299 L HN 0.250 nan 8.230 nan 0.000 0.435 300 L N -0.226 120.989 121.223 -0.013 0.000 2.187 300 L HA -0.239 4.100 4.340 -0.000 0.000 0.213 300 L C 1.805 178.683 176.870 0.014 0.000 1.100 300 L CA 0.935 55.779 54.840 0.008 0.000 0.765 300 L CB -0.503 41.570 42.059 0.024 0.000 0.904 300 L HN 0.332 nan 8.230 nan 0.000 0.437 301 D N -0.444 119.960 120.400 0.007 0.000 2.347 301 D HA -0.021 4.619 4.640 -0.000 0.000 0.213 301 D C 2.217 178.530 176.300 0.022 0.000 0.985 301 D CA 0.735 54.742 54.000 0.011 0.000 0.879 301 D CB 0.347 41.145 40.800 -0.002 0.000 0.919 301 D HN 0.364 nan 8.370 nan 0.000 0.526 302 L N 0.163 121.402 121.223 0.026 0.000 2.249 302 L HA -0.005 4.335 4.340 -0.000 0.000 0.207 302 L C 2.445 179.381 176.870 0.110 0.000 1.090 302 L CA 0.286 55.164 54.840 0.064 0.000 0.802 302 L CB -0.128 41.967 42.059 0.061 0.000 0.947 302 L HN -0.113 nan 8.230 nan 0.000 0.453 303 Q N 0.328 120.167 119.800 0.064 0.000 2.118 303 Q HA -0.258 4.082 4.340 -0.000 0.000 0.211 303 Q C -0.372 175.658 176.000 0.049 0.000 0.998 303 Q CA 2.292 58.121 55.803 0.043 0.000 0.872 303 Q CB -1.061 27.687 28.738 0.016 0.000 0.925 303 Q HN 0.390 nan 8.270 nan 0.000 0.414 304 P HA -0.228 nan 4.420 nan 0.000 0.213 304 P C 1.400 178.730 177.300 0.050 0.000 1.176 304 P CA 2.444 65.571 63.100 0.045 0.000 0.919 304 P CB -0.077 31.652 31.700 0.049 0.000 0.791 305 S N -2.489 113.267 115.700 0.093 0.000 2.431 305 S HA -0.027 4.443 4.470 -0.000 0.000 0.210 305 S C 1.387 176.005 174.600 0.030 0.000 1.013 305 S CA 0.170 58.399 58.200 0.049 0.000 0.920 305 S CB -1.635 61.593 63.200 0.047 0.000 0.882 305 S HN 0.131 nan 8.310 nan 0.000 0.567 306 H N 2.302 121.403 119.070 0.052 0.000 3.269 306 H HA 0.497 5.052 4.556 -0.000 0.000 0.285 306 H C 0.583 175.974 175.328 0.105 0.000 1.108 306 H CA 0.197 56.297 56.048 0.087 0.000 1.219 306 H CB -0.934 28.889 29.762 0.102 0.000 1.295 306 H HN 0.315 nan 8.280 nan 0.000 0.673 307 S N 0.857 116.635 115.700 0.131 0.000 2.600 307 S HA 0.452 4.922 4.470 -0.000 0.000 0.265 307 S C 0.259 174.893 174.600 0.057 0.000 1.325 307 S CA 0.092 58.332 58.200 0.067 0.000 1.002 307 S CB 0.365 63.572 63.200 0.011 0.000 0.921 307 S HN 0.635 nan 8.310 nan 0.000 0.554 308 S N 1.380 117.058 115.700 -0.036 0.000 2.683 308 S HA 0.348 4.818 4.470 -0.000 0.000 0.278 308 S C -2.739 171.693 174.600 -0.281 0.000 1.059 308 S CA -0.827 57.327 58.200 -0.077 0.000 0.847 308 S CB 0.989 64.225 63.200 0.059 0.000 1.078 308 S HN 0.451 nan 8.310 nan 0.000 0.456 309 P HA -0.106 nan 4.420 nan 0.000 0.219 309 P C 1.068 178.059 177.300 -0.514 0.000 1.146 309 P CA 1.314 64.145 63.100 -0.448 0.000 0.808 309 P CB -0.322 31.127 31.700 -0.419 0.000 0.779 310 Y N -0.221 119.822 120.300 -0.428 0.000 2.181 310 Y HA -0.116 4.434 4.550 -0.000 0.000 0.288 310 Y C 2.846 178.116 175.900 -1.051 0.000 1.146 310 Y CA 0.299 57.971 58.100 -0.712 0.000 1.164 310 Y CB -1.026 36.808 38.460 -1.044 0.000 0.982 310 Y HN -0.136 nan 8.280 nan 0.000 0.515 311 L N -0.177 120.392 121.223 -1.090 0.000 2.027 311 L HA -0.217 4.123 4.340 -0.000 0.000 0.206 311 L C 2.105 178.736 176.870 -0.398 0.000 1.074 311 L CA 1.127 55.391 54.840 -0.959 0.000 0.745 311 L CB -0.347 41.415 42.059 -0.495 0.000 0.898 311 L HN 0.184 nan 8.230 nan 0.000 0.433 312 I N 0.678 121.050 120.570 -0.331 0.000 2.163 312 I HA -0.292 3.877 4.170 -0.000 0.000 0.243 312 I C 2.901 178.870 176.117 -0.247 0.000 1.085 312 I CA 1.642 62.787 61.300 -0.258 0.000 1.347 312 I CB -2.019 35.797 38.000 -0.306 0.000 1.044 312 I HN 0.346 nan 8.210 nan 0.000 0.408 313 A N 0.509 123.170 122.820 -0.265 0.000 1.902 313 A HA -0.250 4.070 4.320 -0.000 0.000 0.217 313 A C 2.391 179.957 177.584 -0.030 0.000 1.181 313 A CA 1.427 53.373 52.037 -0.151 0.000 0.623 313 A CB -1.170 17.851 19.000 0.035 0.000 0.818 313 A HN 0.376 nan 8.150 nan 0.000 0.443 314 F N 0.479 120.328 119.950 -0.168 0.000 2.069 314 F HA -0.218 4.309 4.527 -0.000 0.000 0.298 314 F C 2.076 177.797 175.800 -0.131 0.000 1.113 314 F CA 1.822 59.771 58.000 -0.084 0.000 1.214 314 F CB -0.153 38.827 39.000 -0.033 0.000 0.978 314 F HN 0.154 nan 8.300 nan 0.000 0.474 315 L N -0.586 120.702 121.223 0.108 0.000 2.043 315 L HA -0.281 4.059 4.340 -0.000 0.000 0.212 315 L C 2.289 178.987 176.870 -0.286 0.000 1.075 315 L CA 1.149 55.886 54.840 -0.172 0.000 0.752 315 L CB -0.965 40.963 42.059 -0.218 0.000 0.891 315 L HN 0.046 nan 8.230 nan 0.000 0.432 316 V N -0.372 119.483 119.914 -0.099 0.000 2.343 316 V HA -0.291 3.829 4.120 -0.000 0.000 0.247 316 V C 2.074 178.176 176.094 0.014 0.000 1.051 316 V CA 1.887 64.194 62.300 0.012 0.000 1.036 316 V CB -0.549 31.265 31.823 -0.014 0.000 0.654 316 V HN 0.445 nan 8.190 nan 0.000 0.451 317 D N -0.197 120.184 120.400 -0.032 0.000 2.178 317 D HA -0.063 4.576 4.640 -0.000 0.000 0.202 317 D C 2.080 178.348 176.300 -0.054 0.000 0.974 317 D CA 1.102 55.069 54.000 -0.056 0.000 0.841 317 D CB -0.021 40.679 40.800 -0.165 0.000 0.953 317 D HN 0.405 nan 8.370 nan 0.000 0.478 318 I N -0.097 120.434 120.570 -0.065 0.000 2.202 318 I HA -0.266 3.904 4.170 -0.000 0.000 0.242 318 I C 2.172 178.287 176.117 -0.004 0.000 1.091 318 I CA 0.906 62.185 61.300 -0.035 0.000 1.368 318 I CB -0.323 37.638 38.000 -0.065 0.000 1.058 318 I HN 0.032 nan 8.210 nan 0.000 0.410 319 Y N 0.711 121.024 120.300 0.022 0.000 2.207 319 Y HA -0.293 4.257 4.550 -0.000 0.000 0.287 319 Y C 2.691 178.555 175.900 -0.061 0.000 1.156 319 Y CA 1.127 59.214 58.100 -0.021 0.000 1.182 319 Y CB -0.170 38.271 38.460 -0.031 0.000 0.979 319 Y HN 0.238 nan 8.280 nan 0.000 0.521 320 E N 0.367 120.627 120.200 0.100 0.000 2.106 320 E HA -0.240 4.110 4.350 -0.000 0.000 0.192 320 E C 1.667 178.267 176.600 -0.002 0.000 0.984 320 E CA 1.192 57.600 56.400 0.014 0.000 0.806 320 E CB -0.055 29.668 29.700 0.038 0.000 0.750 320 E HN 0.338 nan 8.360 nan 0.000 0.458 321 D N 0.070 120.483 120.400 0.021 0.000 2.117 321 D HA -0.168 4.472 4.640 -0.000 0.000 0.197 321 D C 2.006 178.316 176.300 0.017 0.000 0.987 321 D CA 1.236 55.249 54.000 0.022 0.000 0.829 321 D CB -0.009 40.809 40.800 0.030 0.000 0.961 321 D HN 0.211 nan 8.370 nan 0.000 0.460 322 M N -0.314 119.304 119.600 0.030 0.000 2.065 322 M HA -0.166 4.314 4.480 -0.000 0.000 0.259 322 M C 2.475 178.758 176.300 -0.028 0.000 1.071 322 M CA 1.202 56.516 55.300 0.023 0.000 1.109 322 M CB -0.493 32.149 32.600 0.069 0.000 1.313 322 M HN 0.071 nan 8.290 nan 0.000 0.408 323 L N 0.284 121.445 121.223 -0.104 0.000 2.081 323 L HA -0.229 4.110 4.340 -0.000 0.000 0.212 323 L C 3.048 179.852 176.870 -0.109 0.000 1.080 323 L CA 1.946 56.638 54.840 -0.246 0.000 0.754 323 L CB -1.566 40.060 42.059 -0.722 0.000 0.893 323 L HN 0.480 nan 8.230 nan 0.000 0.433 324 E N 0.189 120.371 120.200 -0.030 0.000 2.204 324 E HA -0.158 4.192 4.350 -0.000 0.000 0.195 324 E C 1.155 177.783 176.600 0.047 0.000 0.990 324 E CA 1.247 57.690 56.400 0.072 0.000 0.821 324 E CB -0.569 29.170 29.700 0.066 0.000 0.750 324 E HN 0.532 nan 8.360 nan 0.000 0.477 325 N N 0.542 119.254 118.700 0.020 0.000 2.839 325 N HA 0.298 5.038 4.740 -0.000 0.000 0.314 325 N C 0.323 175.839 175.510 0.012 0.000 1.449 325 N CA 0.695 53.755 53.050 0.016 0.000 1.050 325 N CB 0.643 39.135 38.487 0.009 0.000 1.364 325 N HN 0.577 nan 8.380 nan 0.000 0.512 326 Q N -0.483 119.329 119.800 0.020 0.000 2.383 326 Q HA -0.214 4.126 4.340 -0.000 0.000 0.370 326 Q C 0.950 176.953 176.000 0.005 0.000 1.315 326 Q CA 1.127 56.939 55.803 0.016 0.000 1.158 326 Q CB -2.805 25.944 28.738 0.018 0.000 1.352 326 Q HN 0.736 nan 8.270 nan 0.000 0.346 327 C N -0.624 118.674 119.300 -0.003 0.000 2.641 327 C HA 0.770 5.230 4.460 -0.000 0.000 0.318 327 C C 0.583 175.569 174.990 -0.007 0.000 1.490 327 C CA -0.483 58.533 59.018 -0.004 0.000 2.260 327 C CB 1.313 29.052 27.740 -0.001 0.000 2.103 327 C HN 0.792 nan 8.230 nan 0.000 0.641 328 D N 0.892 121.288 120.400 -0.005 0.000 2.264 328 D HA 0.203 4.843 4.640 -0.000 0.000 0.250 328 D C -0.198 176.092 176.300 -0.016 0.000 1.113 328 D CA 0.411 54.406 54.000 -0.008 0.000 0.871 328 D CB -0.023 40.775 40.800 -0.004 0.000 1.167 328 D HN 0.825 nan 8.370 nan 0.000 0.447 329 N N 2.670 121.358 118.700 -0.020 0.000 2.862 329 N HA -0.185 4.555 4.740 -0.000 0.000 0.246 329 N C 0.944 176.428 175.510 -0.044 0.000 1.111 329 N CA 0.329 53.360 53.050 -0.031 0.000 0.688 329 N CB -0.474 37.991 38.487 -0.037 0.000 1.018 329 N HN 0.492 nan 8.380 nan 0.000 0.556 330 K N 0.889 121.268 120.400 -0.034 0.000 2.032 330 K HA -0.305 4.015 4.320 -0.000 0.000 0.218 330 K C 2.257 178.826 176.600 -0.052 0.000 1.054 330 K CA 2.520 58.782 56.287 -0.042 0.000 0.941 330 K CB -0.122 32.370 32.500 -0.013 0.000 0.720 330 K HN 0.504 nan 8.250 nan 0.000 0.449 331 E N 0.733 120.912 120.200 -0.034 0.000 2.265 331 E HA -0.231 4.119 4.350 -0.000 0.000 0.196 331 E C 1.472 178.035 176.600 -0.060 0.000 0.996 331 E CA 1.862 58.241 56.400 -0.035 0.000 0.832 331 E CB -0.747 28.940 29.700 -0.022 0.000 0.756 331 E HN 0.696 nan 8.360 nan 0.000 0.491 332 D N -0.826 119.530 120.400 -0.073 0.000 2.162 332 D HA -0.044 4.596 4.640 -0.000 0.000 0.205 332 D C 1.827 178.032 176.300 -0.159 0.000 0.964 332 D CA 0.627 54.569 54.000 -0.096 0.000 0.847 332 D CB 0.050 40.803 40.800 -0.080 0.000 0.988 332 D HN 0.289 nan 8.370 nan 0.000 0.480 333 I N 0.823 121.290 120.570 -0.172 0.000 2.179 333 I HA -0.161 4.009 4.170 -0.000 0.000 0.242 333 I C 2.380 178.321 176.117 -0.292 0.000 1.088 333 I CA 0.675 61.807 61.300 -0.280 0.000 1.357 333 I CB -1.135 36.759 38.000 -0.177 0.000 1.051 333 I HN 0.245 nan 8.210 nan 0.000 0.409 334 L N 1.647 122.765 121.223 -0.176 0.000 2.043 334 L HA -0.235 4.105 4.340 -0.000 0.000 0.212 334 L C 2.103 178.900 176.870 -0.121 0.000 1.075 334 L CA 1.940 56.705 54.840 -0.125 0.000 0.752 334 L CB -0.906 41.116 42.059 -0.061 0.000 0.891 334 L HN 0.263 nan 8.230 nan 0.000 0.432 335 N N -0.292 118.330 118.700 -0.130 0.000 2.270 335 N HA -0.147 4.593 4.740 -0.000 0.000 0.181 335 N C 1.738 177.158 175.510 -0.151 0.000 1.016 335 N CA 1.169 54.152 53.050 -0.112 0.000 0.870 335 N CB -0.108 38.324 38.487 -0.092 0.000 0.979 335 N HN 0.493 nan 8.380 nan 0.000 0.431 336 K N 0.908 121.150 120.400 -0.264 0.000 2.097 336 K HA 0.025 4.345 4.320 -0.000 0.000 0.205 336 K C 2.081 178.542 176.600 -0.233 0.000 1.050 336 K CA 1.057 57.137 56.287 -0.345 0.000 0.938 336 K CB 0.002 32.052 32.500 -0.750 0.000 0.718 336 K HN 0.092 nan 8.250 nan 0.000 0.442 337 A N 1.506 124.201 122.820 -0.208 0.000 1.841 337 A HA -0.106 4.214 4.320 -0.000 0.000 0.214 337 A C 2.116 179.693 177.584 -0.010 0.000 1.195 337 A CA 1.104 53.151 52.037 0.018 0.000 0.611 337 A CB -0.752 18.268 19.000 0.034 0.000 0.835 337 A HN 0.134 nan 8.150 nan 0.000 0.443 338 L N -0.498 120.702 121.223 -0.038 0.000 2.081 338 L HA -0.242 4.098 4.340 -0.000 0.000 0.212 338 L C 3.127 179.974 176.870 -0.039 0.000 1.080 338 L CA 1.852 56.674 54.840 -0.030 0.000 0.754 338 L CB -1.119 40.921 42.059 -0.031 0.000 0.893 338 L HN 0.647 nan 8.230 nan 0.000 0.433 339 E N 0.766 120.936 120.200 -0.050 0.000 2.085 339 E HA -0.197 4.153 4.350 -0.000 0.000 0.194 339 E C 2.064 178.630 176.600 -0.056 0.000 0.994 339 E CA 1.624 57.995 56.400 -0.049 0.000 0.801 339 E CB -0.812 28.857 29.700 -0.052 0.000 0.743 339 E HN 0.536 nan 8.360 nan 0.000 0.453 340 L N -0.374 120.817 121.223 -0.053 0.000 2.072 340 L HA -0.130 4.210 4.340 -0.000 0.000 0.205 340 L C 2.895 179.652 176.870 -0.189 0.000 1.079 340 L CA 1.091 55.872 54.840 -0.098 0.000 0.752 340 L CB -0.408 41.620 42.059 -0.052 0.000 0.906 340 L HN 0.451 nan 8.230 nan 0.000 0.436 341 C N 0.026 119.237 119.300 -0.149 0.000 2.398 341 C HA -0.202 4.258 4.460 -0.000 0.000 0.276 341 C C 2.805 177.726 174.990 -0.114 0.000 1.222 341 C CA 1.243 60.167 59.018 -0.158 0.000 1.746 341 C CB -0.618 27.119 27.740 -0.005 0.000 2.039 341 C HN 0.520 nan 8.230 nan 0.000 0.470 342 E N 0.847 121.010 120.200 -0.062 0.000 2.150 342 E HA -0.094 4.256 4.350 -0.000 0.000 0.193 342 E C 1.794 178.356 176.600 -0.063 0.000 0.985 342 E CA 1.145 57.525 56.400 -0.033 0.000 0.814 342 E CB -0.404 29.283 29.700 -0.022 0.000 0.752 342 E HN 0.633 nan 8.360 nan 0.000 0.466 343 I N -0.098 120.410 120.570 -0.104 0.000 2.315 343 I HA -0.244 3.925 4.170 -0.000 0.000 0.248 343 I C 2.162 178.187 176.117 -0.154 0.000 1.117 343 I CA 0.694 61.927 61.300 -0.111 0.000 1.404 343 I CB -0.196 37.734 38.000 -0.118 0.000 1.071 343 I HN 0.152 nan 8.210 nan 0.000 0.419 344 L N 0.472 121.530 121.223 -0.274 0.000 2.027 344 L HA -0.176 4.164 4.340 -0.000 0.000 0.206 344 L C 2.877 179.672 176.870 -0.125 0.000 1.074 344 L CA 1.428 56.031 54.840 -0.395 0.000 0.745 344 L CB -0.658 40.740 42.059 -1.101 0.000 0.898 344 L HN 0.215 nan 8.230 nan 0.000 0.433 345 A N 0.387 123.203 122.820 -0.008 0.000 1.877 345 A HA -0.241 4.079 4.320 -0.000 0.000 0.216 345 A C 2.540 180.172 177.584 0.079 0.000 1.186 345 A CA 2.493 54.622 52.037 0.154 0.000 0.620 345 A CB -0.750 18.351 19.000 0.170 0.000 0.822 345 A HN 0.345 nan 8.150 nan 0.000 0.443 346 K N -1.837 118.579 120.400 0.026 0.000 2.305 346 K HA 0.334 4.654 4.320 -0.000 0.000 0.199 346 K C 1.507 178.108 176.600 0.001 0.000 1.047 346 K CA 2.024 58.320 56.287 0.014 0.000 0.976 346 K CB -0.695 31.805 32.500 0.002 0.000 0.765 346 K HN 0.936 nan 8.250 nan 0.000 0.474 347 E N -0.635 119.556 120.200 -0.016 0.000 2.626 347 E HA 0.120 4.470 4.350 -0.000 0.000 0.194 347 E C 1.694 178.272 176.600 -0.038 0.000 0.950 347 E CA 0.151 56.537 56.400 -0.024 0.000 1.583 347 E CB 0.123 29.805 29.700 -0.031 0.000 1.881 347 E HN 0.207 nan 8.360 nan 0.000 0.979 348 K N -0.028 120.334 120.400 -0.063 0.000 2.276 348 K HA 0.167 4.486 4.320 -0.000 0.000 0.198 348 K C -0.080 176.486 176.600 -0.057 0.000 1.052 348 K CA 1.021 57.257 56.287 -0.085 0.000 0.984 348 K CB 0.820 33.231 32.500 -0.148 0.000 0.836 348 K HN 0.282 nan 8.250 nan 0.000 0.490 349 D N 0.448 120.848 120.400 -0.001 0.000 2.945 349 D HA 0.024 4.664 4.640 -0.000 0.000 0.340 349 D C 0.753 177.171 176.300 0.196 0.000 1.240 349 D CA 0.096 54.167 54.000 0.117 0.000 0.749 349 D CB 0.322 41.277 40.800 0.260 0.000 1.217 349 D HN 0.060 nan 8.370 nan 0.000 0.514 350 T N -1.597 113.023 114.554 0.111 0.000 2.778 350 T HA -0.219 4.130 4.350 -0.000 0.000 0.269 350 T C 2.056 176.823 174.700 0.112 0.000 1.050 350 T CA 0.707 62.872 62.100 0.108 0.000 1.137 350 T CB -0.300 68.602 68.868 0.058 0.000 0.860 350 T HN 0.422 nan 8.240 nan 0.000 0.468 351 I N 0.327 120.955 120.570 0.096 0.000 2.567 351 I HA -0.047 4.123 4.170 -0.000 0.000 0.257 351 I C 2.294 178.456 176.117 0.075 0.000 1.184 351 I CA 1.078 62.419 61.300 0.070 0.000 1.451 351 I CB -0.032 37.999 38.000 0.052 0.000 1.089 351 I HN 0.149 nan 8.210 nan 0.000 0.441 352 R N -0.394 120.186 120.500 0.133 0.000 2.507 352 R HA -0.030 4.310 4.340 -0.000 0.000 0.298 352 R C 1.921 178.332 176.300 0.185 0.000 0.999 352 R CA -0.020 56.138 56.100 0.097 0.000 1.082 352 R CB 0.322 30.631 30.300 0.016 0.000 1.246 352 R HN 0.098 nan 8.270 nan 0.000 0.553 353 K N 1.536 122.058 120.400 0.204 0.000 2.030 353 K HA -0.277 4.043 4.320 -0.000 0.000 0.222 353 K C 1.302 178.004 176.600 0.171 0.000 1.056 353 K CA 2.285 58.692 56.287 0.200 0.000 0.957 353 K CB -0.290 32.282 32.500 0.121 0.000 0.727 353 K HN 0.495 nan 8.250 nan 0.000 0.452 354 E N -1.678 118.589 120.200 0.112 0.000 2.204 354 E HA -0.167 4.183 4.350 -0.000 0.000 0.195 354 E C 2.031 178.700 176.600 0.115 0.000 0.990 354 E CA 1.504 57.960 56.400 0.093 0.000 0.821 354 E CB -0.310 29.420 29.700 0.050 0.000 0.750 354 E HN 0.707 nan 8.360 nan 0.000 0.477 355 Y N 0.070 120.340 120.300 -0.050 0.000 2.153 355 Y HA -0.195 4.355 4.550 -0.000 0.000 0.289 355 Y C 1.688 177.567 175.900 -0.035 0.000 1.127 355 Y CA 1.399 59.424 58.100 -0.124 0.000 1.131 355 Y CB -0.609 37.617 38.460 -0.390 0.000 0.995 355 Y HN 0.024 nan 8.280 nan 0.000 0.505 356 W N 0.718 121.991 121.300 -0.045 0.000 2.358 356 W HA -0.187 4.473 4.660 -0.000 0.000 0.303 356 W C 2.419 178.868 176.519 -0.118 0.000 1.208 356 W CA 0.830 58.084 57.345 -0.151 0.000 1.274 356 W CB -0.145 29.302 29.460 -0.022 0.000 1.138 356 W HN -0.137 nan 8.180 nan 0.000 0.515 357 R N -0.337 120.273 120.500 0.184 0.000 2.096 357 R HA -0.202 4.138 4.340 -0.000 0.000 0.235 357 R C 1.913 178.257 176.300 0.075 0.000 1.127 357 R CA 1.563 57.730 56.100 0.112 0.000 0.968 357 R CB -1.622 28.741 30.300 0.104 0.000 0.861 357 R HN 0.421 nan 8.270 nan 0.000 0.440 358 Y N 1.295 121.552 120.300 -0.072 0.000 2.242 358 Y HA -0.135 4.415 4.550 -0.000 0.000 0.291 358 Y C 2.032 177.849 175.900 -0.138 0.000 1.137 358 Y CA 1.060 59.099 58.100 -0.102 0.000 1.181 358 Y CB -0.187 38.204 38.460 -0.116 0.000 0.989 358 Y HN -0.166 nan 8.280 nan 0.000 0.527 359 I N 0.681 121.006 120.570 -0.409 0.000 2.202 359 I HA -0.195 3.975 4.170 -0.000 0.000 0.242 359 I C 2.687 178.672 176.117 -0.220 0.000 1.091 359 I CA 1.529 62.566 61.300 -0.440 0.000 1.368 359 I CB -1.953 35.891 38.000 -0.260 0.000 1.058 359 I HN 0.431 nan 8.210 nan 0.000 0.410 360 G N 1.052 109.802 108.800 -0.083 0.000 2.491 360 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.218 360 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.218 360 G C 1.822 176.682 174.900 -0.066 0.000 1.180 360 G CA 0.502 45.579 45.100 -0.038 0.000 0.774 360 G HN 0.326 nan 8.290 nan 0.000 0.562 361 R N 0.369 120.822 120.500 -0.078 0.000 2.139 361 R HA -0.059 4.281 4.340 -0.000 0.000 0.243 361 R C 2.919 179.153 176.300 -0.109 0.000 1.145 361 R CA 1.387 57.446 56.100 -0.068 0.000 0.976 361 R CB -0.364 29.916 30.300 -0.034 0.000 0.866 361 R HN 0.328 nan 8.270 nan 0.000 0.449 362 S N 1.115 116.688 115.700 -0.211 0.000 2.368 362 S HA -0.028 4.441 4.470 -0.000 0.000 0.224 362 S C 1.989 176.523 174.600 -0.109 0.000 1.029 362 S CA 0.841 58.910 58.200 -0.218 0.000 0.988 362 S CB -0.085 62.885 63.200 -0.383 0.000 0.838 362 S HN 0.209 nan 8.310 nan 0.000 0.462 363 L N 1.262 122.453 121.223 -0.054 0.000 2.046 363 L HA -0.174 4.166 4.340 -0.000 0.000 0.208 363 L C 2.779 179.701 176.870 0.087 0.000 1.077 363 L CA 1.271 56.155 54.840 0.074 0.000 0.747 363 L CB -0.568 41.532 42.059 0.068 0.000 0.896 363 L HN 0.362 nan 8.230 nan 0.000 0.432 364 Q N -0.150 119.660 119.800 0.017 0.000 1.993 364 Q HA -0.195 4.145 4.340 -0.000 0.000 0.202 364 Q C 2.266 178.255 176.000 -0.019 0.000 0.984 364 Q CA 2.029 57.838 55.803 0.010 0.000 0.837 364 Q CB -0.224 28.510 28.738 -0.007 0.000 0.902 364 Q HN 0.567 nan 8.270 nan 0.000 0.423 365 S N -0.394 115.278 115.700 -0.046 0.000 2.584 365 S HA -0.054 4.415 4.470 -0.000 0.000 0.240 365 S C 1.587 176.119 174.600 -0.113 0.000 0.975 365 S CA 1.149 59.311 58.200 -0.064 0.000 0.949 365 S CB -0.136 63.030 63.200 -0.056 0.000 0.761 365 S HN 0.357 nan 8.310 nan 0.000 0.536 366 K N 0.298 120.592 120.400 -0.178 0.000 2.399 366 K HA 0.299 4.619 4.320 -0.000 0.000 0.196 366 K C 0.336 176.566 176.600 -0.618 0.000 1.103 366 K CA 0.413 56.461 56.287 -0.398 0.000 0.986 366 K CB -0.337 31.862 32.500 -0.502 0.000 0.952 366 K HN 0.778 nan 8.250 nan 0.000 0.541 367 H N 0.000 119.056 119.070 -0.024 0.000 2.380 367 H HA 0.599 5.155 4.556 -0.000 0.000 0.231 367 H C -0.994 174.321 175.328 -0.022 0.000 1.415 367 H CA -0.329 55.706 56.048 -0.020 0.000 1.433 367 H CB 1.127 30.878 29.762 -0.019 0.000 1.544 367 H HN 0.227 nan 8.280 nan 0.000 0.503 368 S N 0.000 115.723 115.700 0.038 0.000 2.498 368 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 368 S CA 0.000 58.213 58.200 0.021 0.000 1.107 368 S CB 0.000 63.205 63.200 0.009 0.000 0.593 368 S HN 0.000 nan 8.310 nan 0.000 0.517