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_C 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 0.000 175.804 175.800 0.007 0.000 0.967 55 F CA 0.000 57.999 58.000 -0.001 0.000 1.383 55 F CB 0.000 38.998 39.000 -0.003 0.000 1.145 56 L N 2.423 123.797 121.223 0.252 0.000 2.536 56 L HA 0.358 4.698 4.340 0.000 0.000 0.282 56 L C 0.628 177.610 176.870 0.187 0.000 1.147 56 L CA 0.281 55.209 54.840 0.146 0.000 0.936 56 L CB -0.349 41.736 42.059 0.043 0.000 1.279 56 L HN 0.352 nan 8.230 nan 0.000 0.461 57 S N 3.284 119.074 115.700 0.149 0.000 2.572 57 S HA 0.011 4.481 4.470 0.000 0.000 0.267 57 S C 1.344 176.008 174.600 0.107 0.000 1.361 57 S CA -0.173 58.090 58.200 0.104 0.000 1.009 57 S CB 0.432 63.666 63.200 0.056 0.000 0.888 57 S HN 0.706 nan 8.310 nan 0.000 0.553 58 L N 1.605 122.778 121.223 -0.083 0.000 2.552 58 L HA 0.095 4.435 4.340 0.000 0.000 0.227 58 L C 0.683 177.307 176.870 -0.410 0.000 1.146 58 L CA 0.680 55.243 54.840 -0.461 0.000 0.858 58 L CB -0.065 41.774 42.059 -0.366 0.000 0.969 58 L HN 0.615 nan 8.230 nan 0.000 0.451 59 D N -1.942 118.366 120.400 -0.152 0.000 2.469 59 D HA 0.042 4.682 4.640 0.000 0.000 0.213 59 D C 0.813 177.107 176.300 -0.010 0.000 1.135 59 D CA 0.128 54.078 54.000 -0.083 0.000 0.834 59 D CB 0.452 41.222 40.800 -0.049 0.000 1.009 59 D HN -0.006 nan 8.370 nan 0.000 0.507 60 S N 1.387 117.110 115.700 0.037 0.000 2.560 60 S HA 0.067 4.537 4.470 0.000 0.000 0.284 60 S C -1.416 173.233 174.600 0.082 0.000 1.327 60 S CA -0.794 57.449 58.200 0.072 0.000 1.055 60 S CB 1.568 64.833 63.200 0.109 0.000 0.868 60 S HN -0.194 nan 8.310 nan 0.000 0.506 61 P HA -0.038 nan 4.420 nan 0.000 0.217 61 P C 1.079 178.414 177.300 0.057 0.000 1.150 61 P CA 1.290 64.418 63.100 0.047 0.000 0.832 61 P CB -0.185 31.532 31.700 0.028 0.000 0.787 62 T N -5.050 109.534 114.554 0.050 0.000 3.272 62 T HA 0.024 4.374 4.350 0.000 0.000 0.250 62 T C 0.232 174.946 174.700 0.022 0.000 1.082 62 T CA -0.485 61.629 62.100 0.024 0.000 0.968 62 T CB -1.347 67.517 68.868 -0.005 0.000 1.015 62 T HN -0.010 nan 8.240 nan 0.000 0.563 63 Y N 1.917 122.194 120.300 -0.039 0.000 2.511 63 Y HA 0.434 4.984 4.550 0.000 0.000 0.332 63 Y C -0.552 175.305 175.900 -0.072 0.000 1.177 63 Y CA -0.614 57.452 58.100 -0.057 0.000 1.422 63 Y CB 0.552 38.988 38.460 -0.040 0.000 1.271 63 Y HN 0.040 nan 8.280 nan 0.000 0.550 64 V N 7.597 127.015 119.914 -0.827 0.000 2.604 64 V HA 0.255 4.375 4.120 0.000 0.000 0.305 64 V C -0.140 175.475 176.094 -0.798 0.000 1.043 64 V CA -1.313 60.639 62.300 -0.580 0.000 0.888 64 V CB 1.639 33.231 31.823 -0.384 0.000 0.995 64 V HN 0.711 nan 8.190 nan 0.000 0.429 65 L N 3.325 124.334 121.223 -0.356 0.000 2.506 65 L HA 0.093 4.433 4.340 0.000 0.000 0.281 65 L C 1.136 177.806 176.870 -0.335 0.000 1.228 65 L CA 0.238 54.961 54.840 -0.195 0.000 0.850 65 L CB 0.138 42.195 42.059 -0.004 0.000 1.110 65 L HN 0.722 nan 8.230 nan 0.000 0.496 66 Y N 1.297 121.311 120.300 -0.477 0.000 2.403 66 Y HA -0.216 4.334 4.550 -0.000 0.000 0.291 66 Y C 2.436 177.898 175.900 -0.731 0.000 1.143 66 Y CA 1.153 58.756 58.100 -0.829 0.000 1.257 66 Y CB -0.215 37.367 38.460 -1.464 0.000 0.984 66 Y HN 0.568 nan 8.280 nan 0.000 0.550 67 R N -0.356 120.007 120.500 -0.228 0.000 2.237 67 R HA -0.067 4.273 4.340 0.000 0.000 0.219 67 R C 0.117 176.433 176.300 0.027 0.000 1.080 67 R CA 1.684 57.821 56.100 0.060 0.000 0.995 67 R CB -0.179 30.223 30.300 0.171 0.000 0.875 67 R HN 0.148 nan 8.270 nan 0.000 0.462 68 D N 0.629 120.993 120.400 -0.060 0.000 2.501 68 D HA 0.122 4.762 4.640 0.000 0.000 0.226 68 D C -0.381 175.874 176.300 -0.075 0.000 1.198 68 D CA -0.022 53.949 54.000 -0.049 0.000 0.830 68 D CB 0.444 41.206 40.800 -0.063 0.000 1.014 68 D HN 0.198 nan 8.370 nan 0.000 0.496 69 R N 0.332 120.791 120.500 -0.069 0.000 2.393 69 R HA 0.574 4.914 4.340 0.000 0.000 0.310 69 R C 0.942 177.275 176.300 0.055 0.000 0.968 69 R CA -0.422 55.659 56.100 -0.031 0.000 0.867 69 R CB 1.817 32.105 30.300 -0.019 0.000 1.124 69 R HN -0.124 nan 8.270 nan 0.000 0.450 70 A N 3.229 126.054 122.820 0.010 0.000 1.883 70 A HA -0.227 4.093 4.320 0.000 0.000 0.217 70 A C 1.491 179.071 177.584 -0.007 0.000 1.186 70 A CA 1.576 53.616 52.037 0.004 0.000 0.624 70 A CB -0.273 18.711 19.000 -0.025 0.000 0.822 70 A HN 0.817 nan 8.150 nan 0.000 0.444 71 E N -1.370 118.795 120.200 -0.058 0.000 2.331 71 E HA -0.213 4.137 4.350 0.000 0.000 0.199 71 E C 0.817 177.205 176.600 -0.352 0.000 1.008 71 E CA 1.246 57.513 56.400 -0.222 0.000 0.843 71 E CB -0.340 29.171 29.700 -0.315 0.000 0.761 71 E HN 0.907 nan 8.360 nan 0.000 0.507 72 W N -0.472 120.835 121.300 0.012 0.000 2.966 72 W HA 0.544 5.204 4.660 0.000 0.000 0.406 72 W C 1.595 178.197 176.519 0.139 0.000 1.027 72 W CA -0.111 57.287 57.345 0.089 0.000 1.930 72 W CB 0.259 29.734 29.460 0.024 0.000 1.144 72 W HN 0.054 nan 8.180 nan 0.000 0.626 73 A N 0.911 123.859 122.820 0.213 0.000 1.969 73 A HA -0.209 4.111 4.320 0.000 0.000 0.218 73 A C 1.922 179.595 177.584 0.148 0.000 1.169 73 A CA 2.065 54.204 52.037 0.169 0.000 0.635 73 A CB -0.482 18.571 19.000 0.088 0.000 0.810 73 A HN 0.351 nan 8.150 nan 0.000 0.445 74 D N -0.376 120.093 120.400 0.115 0.000 2.224 74 D HA -0.046 4.594 4.640 0.000 0.000 0.205 74 D C 0.616 176.984 176.300 0.112 0.000 0.965 74 D CA 0.356 54.405 54.000 0.082 0.000 0.852 74 D CB -0.293 40.529 40.800 0.036 0.000 0.947 74 D HN 0.273 nan 8.370 nan 0.000 0.494 75 I N 2.108 122.800 120.570 0.203 0.000 2.395 75 I HA 0.120 4.290 4.170 0.000 0.000 0.289 75 I C 0.137 176.325 176.117 0.118 0.000 1.023 75 I CA -0.496 60.925 61.300 0.202 0.000 1.350 75 I CB 1.108 39.342 38.000 0.391 0.000 1.409 75 I HN -0.172 nan 8.210 nan 0.000 0.507 76 D N 8.484 128.881 120.400 -0.005 0.000 2.313 76 D HA 0.260 4.900 4.640 0.000 0.000 0.239 76 D C -2.031 174.119 176.300 -0.251 0.000 1.142 76 D CA -0.965 52.983 54.000 -0.086 0.000 0.847 76 D CB 1.495 42.266 40.800 -0.049 0.000 1.082 76 D HN 0.272 nan 8.370 nan 0.000 0.480 77 P HA 0.004 nan 4.420 nan 0.000 0.268 77 P C -0.397 176.734 177.300 -0.281 0.000 1.205 77 P CA -0.261 62.481 63.100 -0.597 0.000 0.771 77 P CB 0.988 32.289 31.700 -0.665 0.000 0.858 78 V N 5.227 124.997 119.914 -0.240 0.000 2.370 78 V HA 0.335 4.455 4.120 0.000 0.000 0.283 78 V C -1.762 174.278 176.094 -0.090 0.000 1.023 78 V CA -1.850 60.368 62.300 -0.136 0.000 0.857 78 V CB 1.326 33.072 31.823 -0.127 0.000 0.985 78 V HN 0.607 nan 8.190 nan 0.000 0.443 79 P HA 0.293 nan 4.420 nan 0.000 0.284 79 P C -1.039 176.261 177.300 0.001 0.000 1.258 79 P CA -0.678 62.413 63.100 -0.015 0.000 0.824 79 P CB 1.473 33.170 31.700 -0.005 0.000 1.038 80 Q N 1.859 121.673 119.800 0.024 0.000 2.299 80 Q HA 0.272 4.612 4.340 0.000 0.000 0.246 80 Q C -0.735 175.284 176.000 0.030 0.000 0.935 80 Q CA -0.295 55.526 55.803 0.031 0.000 0.887 80 Q CB 0.342 29.111 28.738 0.051 0.000 1.223 80 Q HN 0.504 nan 8.270 nan 0.000 0.439 81 N N 0.611 119.326 118.700 0.024 0.000 2.572 81 N HA 0.197 4.937 4.740 0.000 0.000 0.287 81 N C -1.876 173.645 175.510 0.018 0.000 1.136 81 N CA -0.639 52.424 53.050 0.020 0.000 0.900 81 N CB 1.417 39.911 38.487 0.013 0.000 1.484 81 N HN 0.381 nan 8.380 nan 0.000 0.526 82 D N 1.672 122.083 120.400 0.019 0.000 2.413 82 D HA 0.285 4.925 4.640 0.000 0.000 0.237 82 D C 1.115 177.421 176.300 0.009 0.000 1.171 82 D CA 0.456 54.464 54.000 0.014 0.000 0.839 82 D CB -0.001 40.806 40.800 0.013 0.000 0.950 82 D HN 0.865 nan 8.370 nan 0.000 0.499 83 G N 1.950 110.755 108.800 0.009 0.000 2.692 83 G HA2 -0.278 3.682 3.960 0.000 0.000 0.248 83 G HA3 -0.278 3.682 3.960 0.000 0.000 0.248 83 G C -1.029 173.874 174.900 0.004 0.000 1.340 83 G CA -0.416 44.688 45.100 0.006 0.000 0.896 83 G HN 0.148 nan 8.290 nan 0.000 0.570 84 P HA -0.058 nan 4.420 nan 0.000 0.214 84 P C 0.840 178.139 177.300 -0.000 0.000 1.172 84 P CA 1.976 65.077 63.100 0.001 0.000 0.925 84 P CB -0.162 31.539 31.700 0.001 0.000 0.793 85 S N 1.654 117.353 115.700 -0.001 0.000 2.516 85 S HA 0.347 4.817 4.470 0.000 0.000 0.268 85 S C -2.203 172.394 174.600 -0.004 0.000 1.251 85 S CA -0.962 57.236 58.200 -0.004 0.000 1.153 85 S CB 0.787 63.984 63.200 -0.004 0.000 1.009 85 S HN 0.210 nan 8.310 nan 0.000 0.479 86 P HA 0.297 nan 4.420 nan 0.000 0.275 86 P C -0.810 176.482 177.300 -0.013 0.000 1.227 86 P CA -0.327 62.769 63.100 -0.007 0.000 0.781 86 P CB 0.846 32.541 31.700 -0.008 0.000 0.906 87 V N 2.878 122.785 119.914 -0.012 0.000 2.513 87 V HA 0.118 4.238 4.120 0.000 0.000 0.299 87 V C 0.637 176.719 176.094 -0.021 0.000 1.035 87 V CA -0.842 61.449 62.300 -0.015 0.000 0.889 87 V CB 1.565 33.382 31.823 -0.009 0.000 0.988 87 V HN 0.475 nan 8.190 nan 0.000 0.440 88 V N 2.502 122.398 119.914 -0.029 0.000 5.691 88 V HA -0.225 3.895 4.120 0.000 0.000 0.288 88 V C 0.520 176.581 176.094 -0.055 0.000 0.615 88 V CA 1.351 63.628 62.300 -0.039 0.000 0.619 88 V CB -1.714 30.092 31.823 -0.027 0.000 0.296 88 V HN 1.133 nan 8.190 nan 0.000 0.834 89 Q N 1.346 121.106 119.800 -0.066 0.000 2.294 89 Q HA 0.576 4.916 4.340 0.000 0.000 0.257 89 Q C -0.175 175.724 176.000 -0.168 0.000 0.955 89 Q CA -0.636 55.113 55.803 -0.090 0.000 0.936 89 Q CB 0.930 29.629 28.738 -0.065 0.000 1.188 89 Q HN 0.758 nan 8.270 nan 0.000 0.420 90 I N 5.428 125.837 120.570 -0.270 0.000 2.395 90 I HA 0.171 4.342 4.170 0.000 0.000 0.289 90 I C 0.085 175.774 176.117 -0.714 0.000 1.023 90 I CA -1.038 59.960 61.300 -0.502 0.000 1.350 90 I CB 0.740 38.340 38.000 -0.666 0.000 1.409 90 I HN 0.626 nan 8.210 nan 0.000 0.507 91 I N 4.660 124.901 120.570 -0.549 0.000 2.441 91 I HA 0.315 4.485 4.170 0.000 0.000 0.287 91 I C -0.973 174.812 176.117 -0.553 0.000 1.049 91 I CA 0.029 61.079 61.300 -0.416 0.000 1.381 91 I CB -0.118 37.755 38.000 -0.212 0.000 1.409 91 I HN 0.279 nan 8.210 nan 0.000 0.523 92 Y N 3.531 123.749 120.300 -0.136 0.000 2.409 92 Y HA 0.563 5.113 4.550 0.000 0.000 0.339 92 Y C 0.943 176.829 175.900 -0.024 0.000 1.033 92 Y CA -0.898 57.105 58.100 -0.162 0.000 1.094 92 Y CB 1.970 40.349 38.460 -0.135 0.000 1.210 92 Y HN 0.831 nan 8.280 nan 0.000 0.456 93 S N 0.324 116.147 115.700 0.205 0.000 2.596 93 S HA 0.013 4.483 4.470 0.000 0.000 0.260 93 S C 1.048 175.773 174.600 0.209 0.000 1.336 93 S CA -0.444 57.860 58.200 0.172 0.000 0.993 93 S CB 1.162 64.462 63.200 0.166 0.000 0.923 93 S HN 0.833 nan 8.310 nan 0.000 0.567 94 E N 1.026 121.319 120.200 0.155 0.000 2.058 94 E HA -0.140 4.210 4.350 0.000 0.000 0.194 94 E C 1.893 178.599 176.600 0.177 0.000 0.997 94 E CA 1.743 58.233 56.400 0.150 0.000 0.801 94 E CB -0.222 29.547 29.700 0.116 0.000 0.746 94 E HN 0.701 nan 8.360 nan 0.000 0.450 95 K N -0.721 119.785 120.400 0.175 0.000 2.009 95 K HA -0.178 4.142 4.320 0.000 0.000 0.210 95 K C 2.182 178.883 176.600 0.168 0.000 1.049 95 K CA 1.511 57.901 56.287 0.172 0.000 0.929 95 K CB -0.469 32.082 32.500 0.086 0.000 0.714 95 K HN 0.158 nan 8.250 nan 0.000 0.440 96 F N 1.754 121.746 119.950 0.069 0.000 2.026 96 F HA -0.277 4.250 4.527 0.000 0.000 0.296 96 F C 2.754 178.575 175.800 0.035 0.000 1.133 96 F CA 1.674 59.707 58.000 0.054 0.000 1.188 96 F CB -0.148 38.895 39.000 0.072 0.000 0.968 96 F HN -0.054 nan 8.300 nan 0.000 0.476 97 R N 0.250 120.966 120.500 0.360 0.000 2.117 97 R HA -0.251 4.089 4.340 0.000 0.000 0.243 97 R C 1.916 178.309 176.300 0.154 0.000 1.143 97 R CA 2.208 58.440 56.100 0.220 0.000 0.968 97 R CB -0.735 29.688 30.300 0.205 0.000 0.863 97 R HN 0.463 nan 8.270 nan 0.000 0.444 98 D N -0.683 119.807 120.400 0.150 0.000 2.078 98 D HA -0.144 4.496 4.640 0.000 0.000 0.193 98 D C 1.900 178.228 176.300 0.046 0.000 0.990 98 D CA 1.819 55.908 54.000 0.148 0.000 0.827 98 D CB 0.056 40.957 40.800 0.169 0.000 0.975 98 D HN 0.056 nan 8.370 nan 0.000 0.451 99 V N -0.154 119.703 119.914 -0.095 0.000 2.252 99 V HA -0.299 3.821 4.120 0.000 0.000 0.249 99 V C 2.137 177.944 176.094 -0.478 0.000 1.056 99 V CA 1.880 63.916 62.300 -0.440 0.000 1.022 99 V CB -0.856 30.675 31.823 -0.487 0.000 0.641 99 V HN 0.347 nan 8.190 nan 0.000 0.445 100 Y N 0.164 120.311 120.300 -0.255 0.000 2.352 100 Y HA -0.140 4.410 4.550 0.000 0.000 0.292 100 Y C 2.478 178.342 175.900 -0.060 0.000 1.136 100 Y CA 1.424 59.433 58.100 -0.151 0.000 1.227 100 Y CB -0.283 38.062 38.460 -0.190 0.000 0.991 100 Y HN 0.322 nan 8.280 nan 0.000 0.545 101 D N -1.286 119.140 120.400 0.043 0.000 2.219 101 D HA -0.186 4.454 4.640 0.000 0.000 0.205 101 D C 1.480 177.657 176.300 -0.205 0.000 0.970 101 D CA 1.375 55.349 54.000 -0.044 0.000 0.851 101 D CB -0.182 40.599 40.800 -0.033 0.000 0.943 101 D HN 0.387 nan 8.370 nan 0.000 0.488 102 Y N -0.587 119.565 120.300 -0.246 0.000 2.365 102 Y HA -0.036 4.514 4.550 -0.000 0.000 0.293 102 Y C 1.976 177.684 175.900 -0.320 0.000 1.119 102 Y CA 0.131 58.027 58.100 -0.339 0.000 1.203 102 Y CB -0.293 37.767 38.460 -0.666 0.000 1.026 102 Y HN -0.107 nan 8.280 nan 0.000 0.549 103 F N 1.174 120.910 119.950 -0.356 0.000 2.102 103 F HA -0.194 4.333 4.527 0.000 0.000 0.298 103 F C 2.194 177.837 175.800 -0.262 0.000 1.105 103 F CA 1.565 59.345 58.000 -0.366 0.000 1.239 103 F CB -0.359 38.324 39.000 -0.528 0.000 0.991 103 F HN -0.170 nan 8.300 nan 0.000 0.474 104 R N 0.349 120.690 120.500 -0.265 0.000 2.091 104 R HA -0.178 4.162 4.340 0.000 0.000 0.238 104 R C 2.467 178.566 176.300 -0.335 0.000 1.136 104 R CA 1.360 57.277 56.100 -0.305 0.000 0.959 104 R CB -1.069 29.163 30.300 -0.114 0.000 0.856 104 R HN 0.423 nan 8.270 nan 0.000 0.437 105 A N 0.889 123.546 122.820 -0.271 0.000 1.851 105 A HA -0.147 4.173 4.320 0.000 0.000 0.216 105 A C 2.426 179.900 177.584 -0.184 0.000 1.195 105 A CA 1.768 53.680 52.037 -0.208 0.000 0.622 105 A CB -0.753 18.119 19.000 -0.212 0.000 0.831 105 A HN 0.125 nan 8.150 nan 0.000 0.444 106 V N 0.133 119.937 119.914 -0.183 0.000 2.332 106 V HA -0.262 3.858 4.120 0.000 0.000 0.248 106 V C 2.534 178.406 176.094 -0.370 0.000 1.055 106 V CA 1.840 64.061 62.300 -0.131 0.000 1.038 106 V CB -0.823 31.007 31.823 0.011 0.000 0.651 106 V HN 0.547 nan 8.190 nan 0.000 0.450 107 L N -0.312 120.462 121.223 -0.749 0.000 1.970 107 L HA -0.281 4.059 4.340 0.000 0.000 0.212 107 L C 2.749 179.371 176.870 -0.413 0.000 1.071 107 L CA 2.406 56.719 54.840 -0.879 0.000 0.751 107 L CB -0.629 40.825 42.059 -1.008 0.000 0.889 107 L HN 0.445 nan 8.230 nan 0.000 0.432 108 Q N 0.196 119.810 119.800 -0.309 0.000 2.217 108 Q HA -0.259 4.081 4.340 0.000 0.000 0.209 108 Q C 1.819 177.757 176.000 -0.103 0.000 0.988 108 Q CA 1.852 57.554 55.803 -0.168 0.000 0.878 108 Q CB 0.068 28.722 28.738 -0.141 0.000 0.909 108 Q HN 0.422 nan 8.270 nan 0.000 0.424 109 R N 0.124 120.567 120.500 -0.095 0.000 2.334 109 R HA 0.032 4.372 4.340 0.000 0.000 0.216 109 R C -0.047 176.260 176.300 0.011 0.000 0.905 109 R CA 0.468 56.550 56.100 -0.029 0.000 1.064 109 R CB 0.323 30.617 30.300 -0.010 0.000 1.046 109 R HN 0.198 nan 8.270 nan 0.000 0.508 110 D N 2.532 122.933 120.400 0.003 0.000 2.702 110 D HA -0.229 4.411 4.640 0.000 0.000 0.233 110 D C -0.581 175.838 176.300 0.198 0.000 1.164 110 D CA 0.776 54.856 54.000 0.132 0.000 0.638 110 D CB -0.749 40.122 40.800 0.118 0.000 1.041 110 D HN 0.471 nan 8.370 nan 0.000 0.422 111 E N 0.528 120.847 120.200 0.197 0.000 2.159 111 E HA -0.023 4.327 4.350 0.000 0.000 0.272 111 E C 0.325 177.068 176.600 0.238 0.000 1.138 111 E CA -0.329 56.182 56.400 0.185 0.000 0.915 111 E CB 0.405 30.200 29.700 0.158 0.000 1.028 111 E HN 0.066 nan 8.360 nan 0.000 0.423 112 R N 3.165 123.733 120.500 0.114 0.000 4.263 112 R HA 0.077 4.417 4.340 0.000 0.000 0.248 112 R C 0.095 176.404 176.300 0.015 0.000 1.796 112 R CA -0.056 56.059 56.100 0.025 0.000 1.518 112 R CB -0.838 29.450 30.300 -0.021 0.000 1.342 112 R HN 0.449 nan 8.270 nan 0.000 0.706 113 S N -1.033 114.708 115.700 0.067 0.000 2.669 113 S HA 0.136 4.606 4.470 0.000 0.000 0.270 113 S C 1.155 175.795 174.600 0.067 0.000 1.225 113 S CA -0.672 57.552 58.200 0.041 0.000 0.991 113 S CB 1.963 65.176 63.200 0.022 0.000 0.987 113 S HN 0.240 nan 8.310 nan 0.000 0.552 114 E N 0.743 120.968 120.200 0.042 0.000 2.216 114 E HA -0.077 4.273 4.350 0.000 0.000 0.192 114 E C 2.131 178.835 176.600 0.172 0.000 0.988 114 E CA 1.116 57.568 56.400 0.087 0.000 0.834 114 E CB -0.169 29.553 29.700 0.037 0.000 0.772 114 E HN 0.784 nan 8.360 nan 0.000 0.479 115 R N -0.053 120.510 120.500 0.105 0.000 2.115 115 R HA 0.138 4.478 4.340 0.000 0.000 0.226 115 R C 2.231 178.806 176.300 0.457 0.000 1.100 115 R CA 1.120 57.325 56.100 0.175 0.000 0.980 115 R CB -0.491 29.652 30.300 -0.262 0.000 0.875 115 R HN 0.115 nan 8.270 nan 0.000 0.445 116 A N 1.411 124.472 122.820 0.401 0.000 1.873 116 A HA -0.134 4.186 4.320 0.000 0.000 0.215 116 A C 1.998 179.809 177.584 0.379 0.000 1.186 116 A CA 1.057 53.392 52.037 0.498 0.000 0.616 116 A CB -0.726 18.558 19.000 0.473 0.000 0.823 116 A HN 0.427 nan 8.150 nan 0.000 0.442 117 F N 0.975 121.002 119.950 0.129 0.000 2.120 117 F HA -0.203 4.324 4.527 0.000 0.000 0.300 117 F C 2.119 177.934 175.800 0.024 0.000 1.095 117 F CA 2.204 60.221 58.000 0.029 0.000 1.249 117 F CB -0.193 38.789 39.000 -0.029 0.000 0.995 117 F HN 0.153 nan 8.300 nan 0.000 0.480 118 K N -0.370 120.067 120.400 0.061 0.000 2.097 118 K HA -0.153 4.167 4.320 0.000 0.000 0.205 118 K C 1.952 178.540 176.600 -0.022 0.000 1.050 118 K CA 1.295 57.555 56.287 -0.045 0.000 0.938 118 K CB -0.600 31.989 32.500 0.148 0.000 0.718 118 K HN 0.260 nan 8.250 nan 0.000 0.442 119 L N 1.778 123.077 121.223 0.126 0.000 2.079 119 L HA -0.202 4.138 4.340 0.000 0.000 0.210 119 L C 2.335 179.089 176.870 -0.193 0.000 1.081 119 L CA 2.266 57.095 54.840 -0.018 0.000 0.752 119 L CB -1.137 40.903 42.059 -0.032 0.000 0.896 119 L HN 0.333 nan 8.230 nan 0.000 0.433 120 T N -3.004 111.450 114.554 -0.166 0.000 2.788 120 T HA -0.273 4.077 4.350 0.000 0.000 0.268 120 T C 2.111 176.546 174.700 -0.441 0.000 1.044 120 T CA 1.349 63.261 62.100 -0.313 0.000 1.139 120 T CB -0.596 68.132 68.868 -0.234 0.000 0.867 120 T HN 0.435 nan 8.240 nan 0.000 0.454 121 R N 1.018 121.261 120.500 -0.428 0.000 2.105 121 R HA -0.140 4.200 4.340 0.000 0.000 0.239 121 R C 1.830 177.974 176.300 -0.260 0.000 1.135 121 R CA 1.969 57.844 56.100 -0.375 0.000 0.967 121 R CB -0.356 29.703 30.300 -0.401 0.000 0.861 121 R HN 0.420 nan 8.270 nan 0.000 0.442 122 D N -0.247 120.007 120.400 -0.242 0.000 2.162 122 D HA -0.046 4.594 4.640 0.000 0.000 0.203 122 D C 1.665 177.743 176.300 -0.369 0.000 0.967 122 D CA 1.287 55.157 54.000 -0.216 0.000 0.840 122 D CB -0.158 40.587 40.800 -0.091 0.000 0.972 122 D HN 0.322 nan 8.370 nan 0.000 0.482 123 A N 0.715 123.204 122.820 -0.552 0.000 1.933 123 A HA -0.109 4.211 4.320 0.000 0.000 0.218 123 A C 2.317 179.625 177.584 -0.459 0.000 1.175 123 A CA 0.788 52.359 52.037 -0.778 0.000 0.628 123 A CB -0.628 17.655 19.000 -1.194 0.000 0.814 123 A HN 0.189 nan 8.150 nan 0.000 0.444 124 I N -0.845 119.449 120.570 -0.460 0.000 2.315 124 I HA -0.204 3.966 4.170 0.000 0.000 0.248 124 I C 2.526 178.537 176.117 -0.178 0.000 1.117 124 I CA 1.538 62.602 61.300 -0.393 0.000 1.404 124 I CB -0.268 37.378 38.000 -0.590 0.000 1.071 124 I HN 0.510 nan 8.210 nan 0.000 0.419 125 E N 1.266 121.370 120.200 -0.160 0.000 2.106 125 E HA -0.180 4.170 4.350 0.000 0.000 0.192 125 E C 2.339 178.903 176.600 -0.060 0.000 0.984 125 E CA 0.871 57.222 56.400 -0.080 0.000 0.806 125 E CB 0.113 29.765 29.700 -0.080 0.000 0.750 125 E HN 0.471 nan 8.360 nan 0.000 0.458 126 L N 0.068 121.213 121.223 -0.131 0.000 2.217 126 L HA -0.047 4.293 4.340 0.000 0.000 0.211 126 L C 0.693 177.636 176.870 0.122 0.000 1.107 126 L CA 0.539 55.320 54.840 -0.099 0.000 0.783 126 L CB 0.020 41.726 42.059 -0.588 0.000 0.919 126 L HN 0.114 nan 8.230 nan 0.000 0.442 127 N N -0.918 117.821 118.700 0.065 0.000 3.151 127 N HA 0.150 4.890 4.740 0.000 0.000 0.219 127 N C 0.003 175.570 175.510 0.095 0.000 1.434 127 N CA 0.225 53.354 53.050 0.131 0.000 0.767 127 N CB 0.774 39.370 38.487 0.181 0.000 1.564 127 N HN 0.002 nan 8.380 nan 0.000 0.612 128 A N 1.684 124.587 122.820 0.139 0.000 2.248 128 A HA 0.315 4.635 4.320 0.000 0.000 0.210 128 A C 1.653 179.491 177.584 0.423 0.000 1.174 128 A CA 1.162 53.378 52.037 0.298 0.000 0.750 128 A CB -0.293 18.884 19.000 0.294 0.000 0.780 128 A HN 0.690 nan 8.150 nan 0.000 0.478 129 A N -0.445 122.534 122.820 0.265 0.000 2.267 129 A HA 0.115 4.435 4.320 0.000 0.000 0.213 129 A C 0.986 178.738 177.584 0.280 0.000 1.192 129 A CA -0.166 52.029 52.037 0.263 0.000 0.851 129 A CB -0.237 18.878 19.000 0.192 0.000 0.881 129 A HN 0.389 nan 8.150 nan 0.000 0.494 130 N N 1.082 119.908 118.700 0.210 0.000 2.421 130 N HA 0.056 4.796 4.740 0.000 0.000 0.260 130 N C 0.779 176.406 175.510 0.194 0.000 1.173 130 N CA -0.162 52.936 53.050 0.079 0.000 0.960 130 N CB 0.126 38.588 38.487 -0.042 0.000 1.273 130 N HN 0.537 nan 8.380 nan 0.000 0.497 131 Y N 2.005 122.480 120.300 0.291 0.000 2.315 131 Y HA -0.109 4.441 4.550 0.000 0.000 0.288 131 Y C 1.768 177.888 175.900 0.368 0.000 1.154 131 Y CA 1.019 59.324 58.100 0.343 0.000 1.229 131 Y CB -0.888 37.693 38.460 0.201 0.000 0.980 131 Y HN 0.217 nan 8.280 nan 0.000 0.540 132 T N 0.530 115.008 114.554 -0.126 0.000 2.777 132 T HA -0.139 4.211 4.350 0.000 0.000 0.266 132 T C 2.069 176.980 174.700 0.351 0.000 1.040 132 T CA 1.621 63.816 62.100 0.158 0.000 1.141 132 T CB -0.666 68.212 68.868 0.017 0.000 0.868 132 T HN 0.287 nan 8.240 nan 0.000 0.444 133 V N 0.015 120.021 119.914 0.153 0.000 2.255 133 V HA -0.203 3.917 4.120 0.000 0.000 0.247 133 V C 2.107 178.253 176.094 0.087 0.000 1.051 133 V CA 1.591 63.880 62.300 -0.020 0.000 1.018 133 V CB -0.765 30.742 31.823 -0.527 0.000 0.641 133 V HN 0.607 nan 8.190 nan 0.000 0.445 134 W N -0.581 120.807 121.300 0.147 0.000 2.363 134 W HA -0.191 4.469 4.660 -0.000 0.000 0.296 134 W C 2.642 179.340 176.519 0.298 0.000 1.212 134 W CA 1.704 59.130 57.345 0.136 0.000 1.260 134 W CB -0.545 28.980 29.460 0.109 0.000 1.131 134 W HN 0.403 nan 8.180 nan 0.000 0.530 135 H N -0.907 118.472 119.070 0.515 0.000 2.293 135 H HA -0.255 4.301 4.556 0.000 0.000 0.300 135 H C 1.969 177.564 175.328 0.445 0.000 1.082 135 H CA 2.109 58.434 56.048 0.463 0.000 1.308 135 H CB -1.067 28.950 29.762 0.425 0.000 1.375 135 H HN 0.091 nan 8.280 nan 0.000 0.495 136 F N 1.499 121.506 119.950 0.096 0.000 2.126 136 F HA -0.153 4.374 4.527 0.000 0.000 0.299 136 F C 2.840 178.710 175.800 0.118 0.000 1.096 136 F CA 1.961 59.976 58.000 0.024 0.000 1.255 136 F CB -0.461 38.645 39.000 0.177 0.000 0.997 136 F HN 0.136 nan 8.300 nan 0.000 0.479 137 R N 0.197 120.819 120.500 0.203 0.000 2.105 137 R HA -0.159 4.181 4.340 0.000 0.000 0.239 137 R C 2.434 178.893 176.300 0.264 0.000 1.135 137 R CA 1.496 57.694 56.100 0.162 0.000 0.967 137 R CB -0.222 30.139 30.300 0.102 0.000 0.861 137 R HN 0.272 nan 8.270 nan 0.000 0.442 138 R N -0.320 120.380 120.500 0.333 0.000 2.092 138 R HA -0.057 4.283 4.340 0.000 0.000 0.231 138 R C 2.273 178.752 176.300 0.298 0.000 1.119 138 R CA 1.261 57.625 56.100 0.439 0.000 0.970 138 R CB -0.144 30.438 30.300 0.469 0.000 0.864 138 R HN 0.098 nan 8.270 nan 0.000 0.440 139 V N 1.672 121.613 119.914 0.045 0.000 2.287 139 V HA -0.259 3.861 4.120 0.000 0.000 0.248 139 V C 2.310 178.330 176.094 -0.123 0.000 1.053 139 V CA 1.740 63.996 62.300 -0.073 0.000 1.027 139 V CB -0.418 31.271 31.823 -0.223 0.000 0.646 139 V HN 0.296 nan 8.190 nan 0.000 0.447 140 L N -0.891 120.199 121.223 -0.221 0.000 2.083 140 L HA -0.170 4.170 4.340 0.000 0.000 0.209 140 L C 2.435 179.214 176.870 -0.152 0.000 1.083 140 L CA 1.312 56.032 54.840 -0.201 0.000 0.752 140 L CB -0.598 41.377 42.059 -0.140 0.000 0.899 140 L HN 0.298 nan 8.230 nan 0.000 0.433 141 L N -0.388 120.837 121.223 0.003 0.000 2.081 141 L HA -0.250 4.090 4.340 0.000 0.000 0.212 141 L C 2.892 179.711 176.870 -0.085 0.000 1.080 141 L CA 1.473 56.314 54.840 0.002 0.000 0.754 141 L CB -0.405 41.854 42.059 0.334 0.000 0.893 141 L HN 0.289 nan 8.230 nan 0.000 0.433 142 R N -1.081 119.363 120.500 -0.093 0.000 2.052 142 R HA -0.036 4.304 4.340 0.000 0.000 0.226 142 R C 2.471 178.673 176.300 -0.163 0.000 1.145 142 R CA 1.277 57.258 56.100 -0.197 0.000 0.952 142 R CB -0.563 29.602 30.300 -0.226 0.000 0.847 142 R HN 0.166 nan 8.270 nan 0.000 0.431 143 S N 1.866 117.484 115.700 -0.137 0.000 2.369 143 S HA -0.145 4.325 4.470 0.000 0.000 0.225 143 S C 1.862 176.380 174.600 -0.136 0.000 1.043 143 S CA 1.458 59.585 58.200 -0.122 0.000 1.074 143 S CB -0.371 62.761 63.200 -0.114 0.000 0.962 143 S HN 0.238 nan 8.310 nan 0.000 0.433 144 L N 1.249 122.364 121.223 -0.179 0.000 2.610 144 L HA 0.083 4.423 4.340 0.000 0.000 0.232 144 L C 0.329 177.081 176.870 -0.196 0.000 1.149 144 L CA 0.225 54.946 54.840 -0.199 0.000 0.872 144 L CB -0.850 41.034 42.059 -0.291 0.000 0.992 144 L HN 0.372 nan 8.230 nan 0.000 0.447 145 Q N 0.742 120.436 119.800 -0.177 0.000 2.423 145 Q HA -0.174 4.166 4.340 0.000 0.000 0.332 145 Q C -0.285 175.623 176.000 -0.154 0.000 1.355 145 Q CA 0.580 56.292 55.803 -0.152 0.000 0.947 145 Q CB -0.912 27.754 28.738 -0.120 0.000 1.189 145 Q HN 0.406 nan 8.270 nan 0.000 0.418 146 K N 0.998 121.279 120.400 -0.199 0.000 2.219 146 K HA 0.094 4.414 4.320 0.000 0.000 0.258 146 K C 0.156 176.705 176.600 -0.084 0.000 1.008 146 K CA -0.424 55.742 56.287 -0.200 0.000 0.928 146 K CB 0.397 32.683 32.500 -0.357 0.000 0.983 146 K HN 0.114 nan 8.250 nan 0.000 0.484 147 D N 2.093 122.460 120.400 -0.054 0.000 2.363 147 D HA -0.009 4.631 4.640 0.000 0.000 0.263 147 D C 0.972 177.296 176.300 0.039 0.000 1.258 147 D CA 0.121 54.117 54.000 -0.007 0.000 0.907 147 D CB 0.313 41.110 40.800 -0.006 0.000 1.107 147 D HN 0.355 nan 8.370 nan 0.000 0.495 148 L N 2.853 124.114 121.223 0.063 0.000 2.201 148 L HA -0.143 4.197 4.340 0.000 0.000 0.212 148 L C 2.020 178.939 176.870 0.081 0.000 1.105 148 L CA 0.659 55.567 54.840 0.113 0.000 0.775 148 L CB -0.208 41.948 42.059 0.161 0.000 0.913 148 L HN 0.444 nan 8.230 nan 0.000 0.440 149 Q N 0.039 119.869 119.800 0.049 0.000 2.224 149 Q HA -0.177 4.163 4.340 0.000 0.000 0.203 149 Q C 2.200 178.219 176.000 0.031 0.000 0.970 149 Q CA 1.417 57.236 55.803 0.028 0.000 0.865 149 Q CB -0.011 28.735 28.738 0.015 0.000 0.922 149 Q HN 0.316 nan 8.270 nan 0.000 0.445 150 E N -0.314 119.914 120.200 0.046 0.000 2.046 150 E HA -0.173 4.177 4.350 0.000 0.000 0.190 150 E C 1.744 178.405 176.600 0.101 0.000 0.982 150 E CA 1.250 57.683 56.400 0.055 0.000 0.800 150 E CB -0.192 29.535 29.700 0.045 0.000 0.756 150 E HN 0.557 nan 8.360 nan 0.000 0.449 151 E N -0.184 120.101 120.200 0.141 0.000 2.160 151 E HA -0.157 4.193 4.350 0.000 0.000 0.195 151 E C 2.039 178.745 176.600 0.176 0.000 0.991 151 E CA 1.618 58.160 56.400 0.237 0.000 0.810 151 E CB -0.292 29.573 29.700 0.275 0.000 0.742 151 E HN 0.307 nan 8.360 nan 0.000 0.466 152 M N 0.267 119.903 119.600 0.061 0.000 2.213 152 M HA -0.135 4.345 4.480 0.000 0.000 0.263 152 M C 1.652 177.908 176.300 -0.074 0.000 1.062 152 M CA 1.508 56.780 55.300 -0.046 0.000 1.105 152 M CB -1.097 31.461 32.600 -0.070 0.000 1.385 152 M HN 0.227 nan 8.290 nan 0.000 0.417 153 N N -0.877 117.823 118.700 -0.001 0.000 2.135 153 N HA -0.195 4.545 4.740 0.000 0.000 0.186 153 N C 1.716 177.250 175.510 0.040 0.000 1.027 153 N CA 0.939 53.987 53.050 -0.004 0.000 0.849 153 N CB -0.301 38.204 38.487 0.030 0.000 1.002 153 N HN 0.193 nan 8.380 nan 0.000 0.425 154 Y N 1.848 122.135 120.300 -0.021 0.000 2.053 154 Y HA -0.223 4.327 4.550 0.000 0.000 0.277 154 Y C 2.205 178.102 175.900 -0.004 0.000 1.159 154 Y CA 1.247 59.348 58.100 0.003 0.000 1.125 154 Y CB -0.672 37.817 38.460 0.049 0.000 0.969 154 Y HN 0.023 nan 8.280 nan 0.000 0.492 155 I N 0.291 120.785 120.570 -0.127 0.000 2.361 155 I HA -0.268 3.902 4.170 0.000 0.000 0.251 155 I C 2.285 178.184 176.117 -0.364 0.000 1.133 155 I CA 1.221 62.349 61.300 -0.285 0.000 1.413 155 I CB -0.630 37.290 38.000 -0.134 0.000 1.073 155 I HN 0.366 nan 8.210 nan 0.000 0.424 156 I N 0.083 120.442 120.570 -0.351 0.000 2.286 156 I HA -0.307 3.864 4.170 0.000 0.000 0.248 156 I C 2.519 178.542 176.117 -0.157 0.000 1.115 156 I CA 1.279 62.334 61.300 -0.409 0.000 1.392 156 I CB -0.629 37.134 38.000 -0.395 0.000 1.065 156 I HN 0.275 nan 8.210 nan 0.000 0.418 157 A N 1.225 123.961 122.820 -0.141 0.000 1.873 157 A HA -0.148 4.172 4.320 0.000 0.000 0.215 157 A C 2.236 179.739 177.584 -0.135 0.000 1.186 157 A CA 1.134 53.116 52.037 -0.090 0.000 0.616 157 A CB -0.537 18.431 19.000 -0.054 0.000 0.823 157 A HN 0.253 nan 8.150 nan 0.000 0.442 158 I N 0.204 120.627 120.570 -0.246 0.000 2.151 158 I HA -0.268 3.902 4.170 0.000 0.000 0.243 158 I C 2.456 178.444 176.117 -0.215 0.000 1.080 158 I CA 1.586 62.739 61.300 -0.244 0.000 1.339 158 I CB -1.166 36.632 38.000 -0.337 0.000 1.039 158 I HN 0.314 nan 8.210 nan 0.000 0.409 159 I N 0.526 120.924 120.570 -0.287 0.000 2.286 159 I HA -0.275 3.895 4.170 0.000 0.000 0.248 159 I C 2.423 178.425 176.117 -0.192 0.000 1.115 159 I CA 1.219 62.308 61.300 -0.351 0.000 1.392 159 I CB -0.331 37.342 38.000 -0.544 0.000 1.065 159 I HN 0.275 nan 8.210 nan 0.000 0.418 160 E N 0.678 120.823 120.200 -0.091 0.000 2.110 160 E HA -0.246 4.104 4.350 0.000 0.000 0.193 160 E C 2.354 178.922 176.600 -0.053 0.000 0.988 160 E CA 1.593 57.960 56.400 -0.054 0.000 0.804 160 E CB -0.071 29.624 29.700 -0.009 0.000 0.745 160 E HN 0.621 nan 8.360 nan 0.000 0.458 161 E N 0.799 120.963 120.200 -0.060 0.000 2.216 161 E HA -0.083 4.267 4.350 0.000 0.000 0.192 161 E C 0.837 177.416 176.600 -0.036 0.000 0.988 161 E CA 0.812 57.188 56.400 -0.039 0.000 0.834 161 E CB -0.145 29.533 29.700 -0.036 0.000 0.772 161 E HN 0.262 nan 8.360 nan 0.000 0.479 162 Q N -0.386 119.376 119.800 -0.064 0.000 3.230 162 Q HA 0.166 4.506 4.340 0.000 0.000 0.303 162 Q C -2.243 173.713 176.000 -0.075 0.000 0.884 162 Q CA -1.391 54.381 55.803 -0.051 0.000 0.859 162 Q CB 2.040 30.753 28.738 -0.042 0.000 1.432 162 Q HN 0.285 nan 8.270 nan 0.000 0.403 163 P HA -0.096 nan 4.420 nan 0.000 0.239 163 P C 0.294 177.706 177.300 0.187 0.000 1.184 163 P CA 0.776 63.937 63.100 0.101 0.000 0.760 163 P CB 0.424 32.188 31.700 0.106 0.000 0.884 164 K N -0.382 120.019 120.400 0.002 0.000 2.537 164 K HA 0.170 4.490 4.320 0.000 0.000 0.206 164 K C 0.272 176.675 176.600 -0.328 0.000 1.041 164 K CA -0.301 55.899 56.287 -0.145 0.000 1.090 164 K CB -0.202 32.322 32.500 0.039 0.000 0.833 164 K HN -0.020 nan 8.250 nan 0.000 0.493 165 N N 0.407 118.958 118.700 -0.248 0.000 2.422 165 N HA 0.027 4.767 4.740 0.000 0.000 0.266 165 N C 0.301 175.719 175.510 -0.153 0.000 1.007 165 N CA 0.081 53.050 53.050 -0.134 0.000 0.941 165 N CB 0.537 38.986 38.487 -0.065 0.000 1.115 165 N HN 0.028 nan 8.380 nan 0.000 0.492 166 Y N 2.709 123.000 120.300 -0.016 0.000 2.145 166 Y HA -0.205 4.345 4.550 -0.000 0.000 0.286 166 Y C 2.108 178.041 175.900 0.055 0.000 1.145 166 Y CA 1.519 59.669 58.100 0.084 0.000 1.148 166 Y CB 0.098 38.629 38.460 0.117 0.000 0.981 166 Y HN 0.579 nan 8.280 nan 0.000 0.507 167 Q N -0.310 119.574 119.800 0.140 0.000 2.135 167 Q HA -0.164 4.176 4.340 0.000 0.000 0.204 167 Q C 2.527 178.285 176.000 -0.403 0.000 0.981 167 Q CA 2.037 57.806 55.803 -0.057 0.000 0.856 167 Q CB -0.947 27.768 28.738 -0.039 0.000 0.902 167 Q HN 0.567 nan 8.270 nan 0.000 0.425 168 V N -3.493 116.134 119.914 -0.479 0.000 2.453 168 V HA -0.144 3.977 4.120 0.000 0.000 0.247 168 V C 1.595 177.409 176.094 -0.465 0.000 1.048 168 V CA 1.322 63.196 62.300 -0.710 0.000 1.049 168 V CB -0.976 30.478 31.823 -0.615 0.000 0.672 168 V HN 0.358 nan 8.190 nan 0.000 0.457 169 W N 0.252 121.397 121.300 -0.258 0.000 2.436 169 W HA 0.032 4.692 4.660 -0.000 0.000 0.284 169 W C 2.638 179.078 176.519 -0.132 0.000 1.225 169 W CA 1.431 58.661 57.345 -0.191 0.000 1.271 169 W CB -0.438 28.958 29.460 -0.107 0.000 1.114 169 W HN 0.463 nan 8.180 nan 0.000 0.559 170 H N -1.408 117.689 119.070 0.046 0.000 2.326 170 H HA -0.220 4.336 4.556 0.000 0.000 0.301 170 H C 2.120 177.377 175.328 -0.118 0.000 1.081 170 H CA 2.507 58.541 56.048 -0.024 0.000 1.334 170 H CB -0.608 29.155 29.762 0.000 0.000 1.385 170 H HN 0.142 nan 8.280 nan 0.000 0.504 171 H N 0.383 119.225 119.070 -0.380 0.000 2.319 171 H HA -0.100 4.456 4.556 0.000 0.000 0.299 171 H C 2.616 177.691 175.328 -0.421 0.000 1.092 171 H CA 2.164 57.942 56.048 -0.450 0.000 1.302 171 H CB -0.132 29.292 29.762 -0.564 0.000 1.373 171 H HN 0.254 nan 8.280 nan 0.000 0.497 172 R N 0.251 120.546 120.500 -0.343 0.000 2.096 172 R HA -0.146 4.194 4.340 0.000 0.000 0.235 172 R C 2.544 178.702 176.300 -0.237 0.000 1.127 172 R CA 1.608 57.508 56.100 -0.334 0.000 0.968 172 R CB -0.180 29.896 30.300 -0.374 0.000 0.861 172 R HN 0.330 nan 8.270 nan 0.000 0.440 173 R N 0.031 120.404 120.500 -0.212 0.000 2.081 173 R HA -0.088 4.252 4.340 0.000 0.000 0.235 173 R C 2.066 178.100 176.300 -0.443 0.000 1.131 173 R CA 1.514 57.420 56.100 -0.323 0.000 0.960 173 R CB -0.127 29.851 30.300 -0.537 0.000 0.856 173 R HN 0.105 nan 8.270 nan 0.000 0.436 174 V N 1.347 120.898 119.914 -0.605 0.000 2.343 174 V HA -0.249 3.871 4.120 0.000 0.000 0.247 174 V C 2.343 177.927 176.094 -0.850 0.000 1.051 174 V CA 1.646 63.502 62.300 -0.741 0.000 1.036 174 V CB -0.391 30.871 31.823 -0.934 0.000 0.654 174 V HN 0.342 nan 8.190 nan 0.000 0.451 175 L N -0.500 120.294 121.223 -0.715 0.000 2.017 175 L HA -0.140 4.200 4.340 0.000 0.000 0.208 175 L C 2.494 179.319 176.870 -0.075 0.000 1.073 175 L CA 1.186 55.767 54.840 -0.433 0.000 0.745 175 L CB -0.675 41.179 42.059 -0.342 0.000 0.894 175 L HN 0.190 nan 8.230 nan 0.000 0.432 176 V N -0.166 119.748 119.914 0.000 0.000 2.469 176 V HA -0.287 3.833 4.120 0.000 0.000 0.251 176 V C 2.352 178.663 176.094 0.361 0.000 1.064 176 V CA 1.754 64.168 62.300 0.190 0.000 1.066 176 V CB -0.464 31.567 31.823 0.347 0.000 0.667 176 V HN 0.440 nan 8.190 nan 0.000 0.461 177 E N -1.053 119.364 120.200 0.362 0.000 2.047 177 E HA -0.206 4.144 4.350 0.000 0.000 0.191 177 E C 2.108 178.963 176.600 0.425 0.000 0.987 177 E CA 1.544 58.206 56.400 0.435 0.000 0.799 177 E CB -0.156 29.735 29.700 0.318 0.000 0.752 177 E HN 0.642 nan 8.360 nan 0.000 0.449 178 W N 0.752 122.127 121.300 0.126 0.000 2.333 178 W HA -0.141 4.519 4.660 0.000 0.000 0.316 178 W C 1.977 178.544 176.519 0.081 0.000 1.215 178 W CA 0.826 58.218 57.345 0.079 0.000 1.278 178 W CB -1.051 28.430 29.460 0.036 0.000 1.154 178 W HN 0.124 nan 8.180 nan 0.000 0.486 179 L N 0.450 121.869 121.223 0.327 0.000 2.376 179 L HA -0.073 4.267 4.340 0.000 0.000 0.219 179 L C 1.232 178.210 176.870 0.181 0.000 1.133 179 L CA 0.754 55.711 54.840 0.195 0.000 0.816 179 L CB -0.717 41.418 42.059 0.128 0.000 0.933 179 L HN -0.088 nan 8.230 nan 0.000 0.449 180 K N 0.608 121.169 120.400 0.268 0.000 3.020 180 K HA -0.231 4.089 4.320 0.000 0.000 0.266 180 K C -0.172 176.566 176.600 0.230 0.000 1.067 180 K CA 0.884 57.386 56.287 0.357 0.000 0.780 180 K CB -1.653 30.999 32.500 0.253 0.000 1.220 180 K HN 0.377 nan 8.250 nan 0.000 0.483 181 D N 0.257 120.679 120.400 0.037 0.000 2.453 181 D HA 0.247 4.887 4.640 0.000 0.000 0.238 181 D C -1.666 174.425 176.300 -0.348 0.000 1.088 181 D CA -2.013 51.914 54.000 -0.122 0.000 0.854 181 D CB 1.260 42.034 40.800 -0.045 0.000 1.076 181 D HN -0.068 nan 8.370 nan 0.000 0.533 182 P HA 0.046 nan 4.420 nan 0.000 0.275 182 P C 1.011 178.117 177.300 -0.323 0.000 1.310 182 P CA 0.007 62.709 63.100 -0.663 0.000 0.904 182 P CB 0.346 31.296 31.700 -1.250 0.000 1.381 183 S N 1.747 117.313 115.700 -0.224 0.000 2.413 183 S HA -0.269 4.201 4.470 0.000 0.000 0.237 183 S C 1.728 176.270 174.600 -0.097 0.000 1.044 183 S CA 1.755 59.876 58.200 -0.132 0.000 1.024 183 S CB -1.287 61.859 63.200 -0.090 0.000 0.829 183 S HN 0.466 nan 8.310 nan 0.000 0.475 184 Q N -0.700 119.046 119.800 -0.089 0.000 2.217 184 Q HA 0.346 4.686 4.340 0.000 0.000 0.217 184 Q C 1.203 177.205 176.000 0.003 0.000 0.844 184 Q CA -0.293 55.483 55.803 -0.046 0.000 0.957 184 Q CB 0.164 28.871 28.738 -0.051 0.000 1.127 184 Q HN 0.293 nan 8.270 nan 0.000 0.503 185 E N 1.992 122.187 120.200 -0.009 0.000 2.017 185 E HA -0.099 4.251 4.350 0.000 0.000 0.193 185 E C 2.033 178.697 176.600 0.106 0.000 0.997 185 E CA 0.985 57.449 56.400 0.106 0.000 0.804 185 E CB -0.265 29.483 29.700 0.080 0.000 0.757 185 E HN 0.383 nan 8.360 nan 0.000 0.448 186 L N 0.841 122.050 121.223 -0.024 0.000 2.043 186 L HA -0.224 4.116 4.340 0.000 0.000 0.212 186 L C 2.660 179.455 176.870 -0.125 0.000 1.075 186 L CA 1.620 56.394 54.840 -0.111 0.000 0.752 186 L CB -0.467 41.489 42.059 -0.172 0.000 0.891 186 L HN 0.229 nan 8.230 nan 0.000 0.432 187 E N 0.060 120.227 120.200 -0.055 0.000 2.072 187 E HA -0.255 4.095 4.350 0.000 0.000 0.191 187 E C 2.175 178.783 176.600 0.013 0.000 0.985 187 E CA 1.073 57.450 56.400 -0.038 0.000 0.801 187 E CB -0.110 29.585 29.700 -0.007 0.000 0.750 187 E HN 0.359 nan 8.360 nan 0.000 0.452 188 F N 1.574 121.484 119.950 -0.068 0.000 2.095 188 F HA -0.177 4.350 4.527 0.000 0.000 0.298 188 F C 1.920 177.697 175.800 -0.039 0.000 1.104 188 F CA 1.581 59.547 58.000 -0.057 0.000 1.232 188 F CB -0.346 38.618 39.000 -0.059 0.000 0.987 188 F HN 0.002 nan 8.300 nan 0.000 0.475 189 I N 0.497 120.964 120.570 -0.172 0.000 2.208 189 I HA -0.324 3.846 4.170 0.000 0.000 0.245 189 I C 2.712 178.643 176.117 -0.310 0.000 1.097 189 I CA 1.272 62.410 61.300 -0.271 0.000 1.363 189 I CB -1.027 36.920 38.000 -0.088 0.000 1.051 189 I HN 0.279 nan 8.210 nan 0.000 0.413 190 A N 0.464 123.138 122.820 -0.244 0.000 1.940 190 A HA -0.246 4.074 4.320 0.000 0.000 0.219 190 A C 1.949 179.464 177.584 -0.115 0.000 1.176 190 A CA 2.082 54.029 52.037 -0.150 0.000 0.631 190 A CB -0.545 18.375 19.000 -0.132 0.000 0.814 190 A HN 0.389 nan 8.150 nan 0.000 0.446 191 D N 0.016 120.316 120.400 -0.166 0.000 2.123 191 D HA -0.096 4.544 4.640 0.000 0.000 0.200 191 D C 1.942 178.129 176.300 -0.189 0.000 0.976 191 D CA 0.944 54.858 54.000 -0.144 0.000 0.831 191 D CB -0.273 40.450 40.800 -0.128 0.000 0.974 191 D HN 0.335 nan 8.370 nan 0.000 0.469 192 I N 1.160 121.532 120.570 -0.330 0.000 2.226 192 I HA -0.186 3.984 4.170 0.000 0.000 0.245 192 I C 2.359 178.383 176.117 -0.155 0.000 1.100 192 I CA 0.715 61.856 61.300 -0.264 0.000 1.374 192 I CB -0.853 36.954 38.000 -0.322 0.000 1.057 192 I HN 0.045 nan 8.210 nan 0.000 0.413 193 L N 0.447 121.555 121.223 -0.191 0.000 2.633 193 L HA -0.135 4.205 4.340 0.000 0.000 0.235 193 L C 2.002 178.840 176.870 -0.054 0.000 1.163 193 L CA 0.495 55.242 54.840 -0.155 0.000 0.859 193 L CB -0.592 41.313 42.059 -0.256 0.000 0.973 193 L HN 0.368 nan 8.230 nan 0.000 0.451 194 N N 0.102 118.771 118.700 -0.052 0.000 2.409 194 N HA -0.118 4.622 4.740 0.000 0.000 0.174 194 N C 1.677 177.182 175.510 -0.008 0.000 1.037 194 N CA 0.443 53.483 53.050 -0.017 0.000 0.898 194 N CB 0.381 38.857 38.487 -0.019 0.000 1.010 194 N HN 0.529 nan 8.380 nan 0.000 0.445 195 Q N -0.059 119.731 119.800 -0.018 0.000 2.360 195 Q HA 0.028 4.368 4.340 0.000 0.000 0.202 195 Q C -0.938 175.072 176.000 0.017 0.000 0.915 195 Q CA 0.529 56.331 55.803 -0.002 0.000 0.943 195 Q CB 0.513 29.245 28.738 -0.010 0.000 1.064 195 Q HN -0.091 nan 8.270 nan 0.000 0.511 196 D N -0.623 119.789 120.400 0.021 0.000 2.229 196 D HA 0.122 4.762 4.640 0.000 0.000 0.209 196 D C -0.567 175.773 176.300 0.068 0.000 1.295 196 D CA 0.198 54.228 54.000 0.051 0.000 0.913 196 D CB 0.653 41.489 40.800 0.061 0.000 1.581 196 D HN 0.099 nan 8.370 nan 0.000 0.502 197 A N 3.232 126.114 122.820 0.103 0.000 2.239 197 A HA 0.002 4.322 4.320 0.000 0.000 0.209 197 A C 1.281 179.091 177.584 0.378 0.000 1.171 197 A CA 0.718 52.866 52.037 0.185 0.000 0.768 197 A CB 0.055 19.155 19.000 0.166 0.000 0.790 197 A HN 0.391 nan 8.150 nan 0.000 0.478 198 K N -0.148 120.423 120.400 0.285 0.000 2.469 198 K HA 0.086 4.406 4.320 0.000 0.000 0.204 198 K C 0.033 176.811 176.600 0.297 0.000 1.047 198 K CA -0.422 56.059 56.287 0.323 0.000 1.072 198 K CB 0.297 32.904 32.500 0.179 0.000 0.863 198 K HN 0.284 nan 8.250 nan 0.000 0.530 199 N N 1.497 120.326 118.700 0.216 0.000 2.417 199 N HA -0.116 4.624 4.740 0.000 0.000 0.272 199 N C 0.496 176.091 175.510 0.142 0.000 1.304 199 N CA 0.481 53.613 53.050 0.138 0.000 0.906 199 N CB 0.234 38.753 38.487 0.053 0.000 1.135 199 N HN 0.196 nan 8.380 nan 0.000 0.483 200 Y N 4.631 124.918 120.300 -0.022 0.000 2.207 200 Y HA -0.246 4.304 4.550 0.000 0.000 0.287 200 Y C 2.094 177.822 175.900 -0.287 0.000 1.156 200 Y CA 1.704 59.736 58.100 -0.112 0.000 1.182 200 Y CB 0.041 38.362 38.460 -0.233 0.000 0.979 200 Y HN 0.712 nan 8.280 nan 0.000 0.521 201 H N -1.218 117.714 119.070 -0.230 0.000 2.352 201 H HA -0.153 4.403 4.556 0.000 0.000 0.299 201 H C 2.314 176.961 175.328 -1.135 0.000 1.097 201 H CA 1.260 56.858 56.048 -0.750 0.000 1.311 201 H CB -0.611 28.450 29.762 -1.168 0.000 1.377 201 H HN 0.495 nan 8.280 nan 0.000 0.504 202 A N 0.812 123.149 122.820 -0.806 0.000 1.855 202 A HA -0.161 4.159 4.320 0.000 0.000 0.215 202 A C 2.282 179.584 177.584 -0.470 0.000 1.191 202 A CA 1.203 52.786 52.037 -0.756 0.000 0.613 202 A CB -1.185 17.534 19.000 -0.468 0.000 0.829 202 A HN 0.430 nan 8.150 nan 0.000 0.442 203 W N -0.284 120.839 121.300 -0.295 0.000 2.374 203 W HA -0.117 4.543 4.660 -0.000 0.000 0.288 203 W C 2.626 178.964 176.519 -0.302 0.000 1.218 203 W CA 1.384 58.568 57.345 -0.267 0.000 1.245 203 W CB -0.099 29.163 29.460 -0.330 0.000 1.126 203 W HN 0.511 nan 8.180 nan 0.000 0.545 204 Q N -0.473 119.246 119.800 -0.135 0.000 2.046 204 Q HA -0.278 4.062 4.340 0.000 0.000 0.200 204 Q C 2.094 178.098 176.000 0.006 0.000 0.975 204 Q CA 1.993 57.731 55.803 -0.107 0.000 0.836 204 Q CB -0.376 28.311 28.738 -0.085 0.000 0.896 204 Q HN 0.384 nan 8.270 nan 0.000 0.428 205 H N 0.023 119.022 119.070 -0.118 0.000 2.387 205 H HA -0.060 4.497 4.556 0.000 0.000 0.299 205 H C 2.095 177.528 175.328 0.176 0.000 1.090 205 H CA 1.932 58.029 56.048 0.082 0.000 1.332 205 H CB 0.125 29.940 29.762 0.088 0.000 1.386 205 H HN 0.107 nan 8.280 nan 0.000 0.516 206 R N 0.074 120.626 120.500 0.087 0.000 2.081 206 R HA -0.145 4.195 4.340 0.000 0.000 0.235 206 R C 2.250 178.549 176.300 -0.002 0.000 1.131 206 R CA 1.884 57.999 56.100 0.026 0.000 0.960 206 R CB -0.013 30.261 30.300 -0.043 0.000 0.856 206 R HN 0.533 nan 8.270 nan 0.000 0.436 207 Q N -1.074 118.694 119.800 -0.052 0.000 2.119 207 Q HA -0.219 4.121 4.340 0.000 0.000 0.201 207 Q C 1.701 177.721 176.000 0.035 0.000 0.972 207 Q CA 1.571 57.263 55.803 -0.185 0.000 0.847 207 Q CB -0.206 28.179 28.738 -0.588 0.000 0.903 207 Q HN 0.468 nan 8.270 nan 0.000 0.433 208 W N 0.854 122.095 121.300 -0.099 0.000 2.355 208 W HA -0.199 4.461 4.660 0.000 0.000 0.309 208 W C 1.838 178.337 176.519 -0.032 0.000 1.206 208 W CA 1.299 58.612 57.345 -0.053 0.000 1.284 208 W CB -0.437 28.966 29.460 -0.094 0.000 1.145 208 W HN -0.192 nan 8.180 nan 0.000 0.502 209 V N 1.597 121.371 119.914 -0.233 0.000 2.255 209 V HA -0.358 3.762 4.120 0.000 0.000 0.247 209 V C 2.345 178.262 176.094 -0.294 0.000 1.051 209 V CA 2.356 64.420 62.300 -0.394 0.000 1.018 209 V CB -1.067 30.642 31.823 -0.190 0.000 0.641 209 V HN 0.243 nan 8.190 nan 0.000 0.445 210 I N -0.405 120.004 120.570 -0.268 0.000 2.194 210 I HA -0.360 3.810 4.170 0.000 0.000 0.246 210 I C 2.645 178.361 176.117 -0.669 0.000 1.093 210 I CA 2.135 63.156 61.300 -0.465 0.000 1.355 210 I CB -0.323 37.418 38.000 -0.431 0.000 1.046 210 I HN 0.394 nan 8.210 nan 0.000 0.413 211 Q N 0.790 120.358 119.800 -0.386 0.000 2.049 211 Q HA -0.253 4.087 4.340 0.000 0.000 0.198 211 Q C 2.075 177.947 176.000 -0.214 0.000 0.971 211 Q CA 1.578 57.280 55.803 -0.168 0.000 0.833 211 Q CB 0.012 28.832 28.738 0.136 0.000 0.896 211 Q HN 0.248 nan 8.270 nan 0.000 0.434 212 E N -0.502 119.433 120.200 -0.441 0.000 2.110 212 E HA -0.145 4.205 4.350 0.000 0.000 0.193 212 E C 0.335 176.481 176.600 -0.757 0.000 0.988 212 E CA 1.245 57.245 56.400 -0.667 0.000 0.804 212 E CB -0.010 28.971 29.700 -1.198 0.000 0.745 212 E HN 0.440 nan 8.360 nan 0.000 0.458 213 F N -0.059 119.668 119.950 -0.372 0.000 2.668 213 F HA 0.376 4.903 4.527 0.000 0.000 0.301 213 F C 0.351 176.031 175.800 -0.201 0.000 1.106 213 F CA -0.289 57.562 58.000 -0.248 0.000 1.289 213 F CB 0.069 38.917 39.000 -0.254 0.000 1.006 213 F HN -0.172 nan 8.300 nan 0.000 0.535 214 R N 2.012 122.448 120.500 -0.107 0.000 3.092 214 R HA -0.203 4.137 4.340 0.000 0.000 0.245 214 R C -1.255 174.952 176.300 -0.156 0.000 0.881 214 R CA 0.260 56.323 56.100 -0.062 0.000 0.614 214 R CB -1.457 28.927 30.300 0.140 0.000 1.128 214 R HN 0.482 nan 8.270 nan 0.000 0.483 215 L N 1.993 122.953 121.223 -0.439 0.000 2.959 215 L HA 0.209 4.549 4.340 0.000 0.000 0.236 215 L C 0.787 177.463 176.870 -0.323 0.000 1.296 215 L CA -0.611 54.062 54.840 -0.278 0.000 1.047 215 L CB 0.031 41.956 42.059 -0.224 0.000 1.395 215 L HN 0.376 nan 8.230 nan 0.000 0.492 216 W N -0.437 120.847 121.300 -0.028 0.000 2.523 216 W HA -0.038 4.622 4.660 0.000 0.000 0.278 216 W C 1.894 178.393 176.519 -0.034 0.000 1.236 216 W CA -0.022 57.297 57.345 -0.044 0.000 1.306 216 W CB -0.162 29.244 29.460 -0.091 0.000 1.101 216 W HN 0.319 nan 8.180 nan 0.000 0.577 217 D N 0.620 121.124 120.400 0.173 0.000 2.565 217 D HA -0.304 4.336 4.640 0.000 0.000 0.189 217 D C 0.894 177.232 176.300 0.063 0.000 1.052 217 D CA 2.108 56.162 54.000 0.090 0.000 0.889 217 D CB -0.925 39.906 40.800 0.051 0.000 0.911 217 D HN 0.462 nan 8.370 nan 0.000 0.464 218 N N -0.654 118.076 118.700 0.051 0.000 2.184 218 N HA -0.008 4.732 4.740 0.000 0.000 0.206 218 N C 1.254 176.814 175.510 0.084 0.000 1.151 218 N CA -0.171 52.908 53.050 0.048 0.000 0.878 218 N CB 0.721 39.222 38.487 0.023 0.000 1.014 218 N HN -0.013 nan 8.380 nan 0.000 0.512 219 E N 1.407 121.672 120.200 0.109 0.000 2.047 219 E HA -0.105 4.245 4.350 0.000 0.000 0.191 219 E C 1.693 178.402 176.600 0.181 0.000 0.987 219 E CA 0.796 57.302 56.400 0.176 0.000 0.799 219 E CB -0.093 29.735 29.700 0.212 0.000 0.752 219 E HN 0.179 nan 8.360 nan 0.000 0.449 220 L N 0.928 122.215 121.223 0.107 0.000 2.187 220 L HA -0.186 4.154 4.340 0.000 0.000 0.213 220 L C 2.256 179.122 176.870 -0.007 0.000 1.100 220 L CA 1.886 56.740 54.840 0.023 0.000 0.765 220 L CB -0.463 41.574 42.059 -0.036 0.000 0.904 220 L HN 0.276 nan 8.230 nan 0.000 0.437 221 Q N -2.220 117.603 119.800 0.038 0.000 2.096 221 Q HA -0.240 4.100 4.340 0.000 0.000 0.197 221 Q C 2.201 178.246 176.000 0.073 0.000 0.964 221 Q CA 1.361 57.181 55.803 0.029 0.000 0.838 221 Q CB -0.284 28.479 28.738 0.042 0.000 0.906 221 Q HN 0.613 nan 8.270 nan 0.000 0.444 222 Y N 0.611 120.913 120.300 0.003 0.000 2.181 222 Y HA -0.229 4.321 4.550 0.000 0.000 0.288 222 Y C 1.956 177.872 175.900 0.026 0.000 1.146 222 Y CA 1.376 59.489 58.100 0.022 0.000 1.164 222 Y CB -0.402 38.086 38.460 0.046 0.000 0.982 222 Y HN -0.076 nan 8.280 nan 0.000 0.515 223 V N 0.593 120.516 119.914 0.015 0.000 2.255 223 V HA -0.331 3.789 4.120 0.000 0.000 0.247 223 V C 2.213 178.184 176.094 -0.204 0.000 1.051 223 V CA 2.331 64.559 62.300 -0.120 0.000 1.018 223 V CB -0.707 31.067 31.823 -0.083 0.000 0.641 223 V HN 0.388 nan 8.190 nan 0.000 0.445 224 D N -0.732 119.570 120.400 -0.162 0.000 2.158 224 D HA -0.225 4.415 4.640 0.000 0.000 0.197 224 D C 2.196 178.434 176.300 -0.103 0.000 0.995 224 D CA 1.499 55.419 54.000 -0.133 0.000 0.846 224 D CB -0.135 40.597 40.800 -0.114 0.000 0.941 224 D HN 0.504 nan 8.370 nan 0.000 0.456 225 Q N 0.323 120.052 119.800 -0.119 0.000 2.083 225 Q HA -0.087 4.253 4.340 0.000 0.000 0.198 225 Q C 2.480 178.387 176.000 -0.154 0.000 0.969 225 Q CA 0.604 56.340 55.803 -0.111 0.000 0.838 225 Q CB -0.057 28.627 28.738 -0.090 0.000 0.900 225 Q HN 0.328 nan 8.270 nan 0.000 0.436 226 L N 0.472 121.541 121.223 -0.258 0.000 2.156 226 L HA -0.113 4.227 4.340 0.000 0.000 0.208 226 L C 2.396 179.176 176.870 -0.149 0.000 1.095 226 L CA 0.455 55.161 54.840 -0.222 0.000 0.770 226 L CB -0.236 41.649 42.059 -0.289 0.000 0.914 226 L HN 0.258 nan 8.230 nan 0.000 0.439 227 L N -0.406 120.705 121.223 -0.187 0.000 2.362 227 L HA -0.161 4.179 4.340 0.000 0.000 0.219 227 L C 2.401 179.220 176.870 -0.085 0.000 1.134 227 L CA 0.946 55.675 54.840 -0.185 0.000 0.807 227 L CB -0.234 41.638 42.059 -0.313 0.000 0.927 227 L HN 0.253 nan 8.230 nan 0.000 0.447 228 K N -0.189 120.171 120.400 -0.067 0.000 2.186 228 K HA -0.058 4.262 4.320 0.000 0.000 0.202 228 K C 1.681 178.270 176.600 -0.019 0.000 1.052 228 K CA 0.693 56.961 56.287 -0.031 0.000 0.965 228 K CB 0.191 32.677 32.500 -0.024 0.000 0.746 228 K HN 0.391 nan 8.250 nan 0.000 0.457 229 E N 0.595 120.777 120.200 -0.029 0.000 2.216 229 E HA -0.106 4.244 4.350 0.000 0.000 0.192 229 E C -0.103 176.502 176.600 0.008 0.000 0.988 229 E CA 0.637 57.031 56.400 -0.011 0.000 0.834 229 E CB 0.206 29.895 29.700 -0.019 0.000 0.772 229 E HN 0.087 nan 8.360 nan 0.000 0.479 230 D N -0.324 120.081 120.400 0.009 0.000 2.362 230 D HA -0.045 4.595 4.640 0.000 0.000 0.228 230 D C -0.052 176.284 176.300 0.059 0.000 1.326 230 D CA -0.179 53.845 54.000 0.039 0.000 0.927 230 D CB 0.802 41.631 40.800 0.047 0.000 1.501 230 D HN -0.118 nan 8.370 nan 0.000 0.519 231 V N 4.253 124.217 119.914 0.083 0.000 3.186 231 V HA -0.026 4.094 4.120 0.000 0.000 0.270 231 V C 1.624 177.896 176.094 0.296 0.000 1.149 231 V CA 1.549 63.952 62.300 0.172 0.000 1.160 231 V CB -0.351 31.564 31.823 0.153 0.000 0.758 231 V HN 0.440 nan 8.190 nan 0.000 0.516 232 R N 0.276 120.885 120.500 0.182 0.000 2.317 232 R HA 0.129 4.469 4.340 0.000 0.000 0.208 232 R C 0.727 177.117 176.300 0.150 0.000 0.914 232 R CA -0.167 56.024 56.100 0.152 0.000 1.060 232 R CB -0.129 30.233 30.300 0.104 0.000 1.015 232 R HN 0.390 nan 8.270 nan 0.000 0.498 233 N N 1.733 120.531 118.700 0.163 0.000 2.400 233 N HA -0.068 4.672 4.740 0.000 0.000 0.267 233 N C 0.455 176.055 175.510 0.151 0.000 1.208 233 N CA 0.260 53.379 53.050 0.114 0.000 0.951 233 N CB 0.619 39.149 38.487 0.070 0.000 1.227 233 N HN 0.035 nan 8.380 nan 0.000 0.488 234 N N 1.978 120.734 118.700 0.094 0.000 2.205 234 N HA -0.121 4.619 4.740 0.000 0.000 0.186 234 N C 1.118 176.602 175.510 -0.043 0.000 1.015 234 N CA 1.380 54.472 53.050 0.069 0.000 0.862 234 N CB 0.227 38.717 38.487 0.004 0.000 0.986 234 N HN 0.391 nan 8.380 nan 0.000 0.429 235 S N -0.957 114.617 115.700 -0.209 0.000 2.382 235 S HA -0.081 4.389 4.470 0.000 0.000 0.228 235 S C 1.988 176.094 174.600 -0.824 0.000 1.027 235 S CA 1.035 58.866 58.200 -0.615 0.000 0.991 235 S CB -0.268 62.404 63.200 -0.880 0.000 0.823 235 S HN 0.184 nan 8.310 nan 0.000 0.469 236 V N -0.128 119.462 119.914 -0.541 0.000 2.427 236 V HA -0.130 3.990 4.120 0.000 0.000 0.248 236 V C 1.862 177.745 176.094 -0.352 0.000 1.051 236 V CA 1.274 63.286 62.300 -0.479 0.000 1.048 236 V CB -0.785 30.862 31.823 -0.293 0.000 0.666 236 V HN 0.568 nan 8.190 nan 0.000 0.456 237 W N 0.579 121.736 121.300 -0.238 0.000 2.374 237 W HA -0.158 4.502 4.660 -0.000 0.000 0.288 237 W C 2.502 178.947 176.519 -0.123 0.000 1.218 237 W CA 1.712 58.930 57.345 -0.211 0.000 1.245 237 W CB -0.476 28.885 29.460 -0.165 0.000 1.126 237 W HN 0.320 nan 8.180 nan 0.000 0.545 238 N N 0.126 118.861 118.700 0.059 0.000 2.142 238 N HA -0.230 4.510 4.740 0.000 0.000 0.186 238 N C 1.734 177.298 175.510 0.090 0.000 1.023 238 N CA 1.639 54.724 53.050 0.059 0.000 0.852 238 N CB -0.377 38.053 38.487 -0.096 0.000 0.998 238 N HN 0.008 nan 8.380 nan 0.000 0.424 239 Q N 0.791 120.531 119.800 -0.100 0.000 2.124 239 Q HA -0.089 4.251 4.340 0.000 0.000 0.202 239 Q C 2.094 178.234 176.000 0.232 0.000 0.977 239 Q CA 1.419 57.262 55.803 0.066 0.000 0.850 239 Q CB -0.236 28.462 28.738 -0.067 0.000 0.901 239 Q HN 0.365 nan 8.270 nan 0.000 0.429 240 R N -1.038 119.505 120.500 0.073 0.000 2.073 240 R HA -0.211 4.129 4.340 0.000 0.000 0.234 240 R C 2.383 178.835 176.300 0.252 0.000 1.134 240 R CA 1.671 57.798 56.100 0.045 0.000 0.952 240 R CB -0.542 29.619 30.300 -0.233 0.000 0.850 240 R HN 0.504 nan 8.270 nan 0.000 0.433 241 H N -0.187 119.089 119.070 0.342 0.000 2.387 241 H HA -0.187 4.370 4.556 0.000 0.000 0.299 241 H C 1.835 177.399 175.328 0.394 0.000 1.090 241 H CA 1.905 58.264 56.048 0.518 0.000 1.332 241 H CB -0.294 29.777 29.762 0.516 0.000 1.386 241 H HN 0.260 nan 8.280 nan 0.000 0.516 242 F N 1.252 121.416 119.950 0.357 0.000 2.069 242 F HA -0.226 4.301 4.527 0.000 0.000 0.298 242 F C 2.420 178.373 175.800 0.255 0.000 1.113 242 F CA 1.717 59.900 58.000 0.307 0.000 1.214 242 F CB -0.924 38.241 39.000 0.275 0.000 0.978 242 F HN -0.032 nan 8.300 nan 0.000 0.474 243 V N 1.243 121.233 119.914 0.128 0.000 2.237 243 V HA -0.334 3.786 4.120 0.000 0.000 0.245 243 V C 2.560 178.521 176.094 -0.223 0.000 1.046 243 V CA 2.336 64.634 62.300 -0.003 0.000 1.007 243 V CB -0.744 31.172 31.823 0.155 0.000 0.638 243 V HN 0.413 nan 8.190 nan 0.000 0.445 244 I N 1.226 121.693 120.570 -0.173 0.000 2.127 244 I HA -0.264 3.906 4.170 0.000 0.000 0.241 244 I C 2.611 178.461 176.117 -0.444 0.000 1.075 244 I CA 2.116 63.202 61.300 -0.357 0.000 1.334 244 I CB -0.658 37.065 38.000 -0.462 0.000 1.040 244 I HN 0.506 nan 8.210 nan 0.000 0.405 245 S N 0.206 115.714 115.700 -0.320 0.000 2.507 245 S HA -0.072 4.398 4.470 0.000 0.000 0.235 245 S C 1.407 175.833 174.600 -0.291 0.000 0.988 245 S CA 0.794 58.864 58.200 -0.217 0.000 0.944 245 S CB -0.384 62.768 63.200 -0.080 0.000 0.762 245 S HN 0.438 nan 8.310 nan 0.000 0.526 246 N N 1.177 119.576 118.700 -0.502 0.000 2.230 246 N HA 0.145 4.885 4.740 0.000 0.000 0.202 246 N C 0.929 175.855 175.510 -0.974 0.000 1.119 246 N CA 0.991 53.573 53.050 -0.780 0.000 0.851 246 N CB 0.956 38.680 38.487 -1.272 0.000 0.990 246 N HN 0.818 nan 8.380 nan 0.000 0.497 247 T N -3.646 110.501 114.554 -0.678 0.000 2.977 247 T HA -0.012 4.338 4.350 0.000 0.000 0.152 247 T C 1.832 176.315 174.700 -0.363 0.000 0.867 247 T CA 0.726 62.490 62.100 -0.560 0.000 0.917 247 T CB -0.527 68.048 68.868 -0.488 0.000 2.051 247 T HN -0.019 nan 8.240 nan 0.000 0.350 248 T N -0.074 114.289 114.554 -0.319 0.000 2.867 248 T HA 0.406 4.756 4.350 0.000 0.000 0.268 248 T C 1.545 176.092 174.700 -0.256 0.000 1.057 248 T CA 1.184 63.130 62.100 -0.256 0.000 1.136 248 T CB -1.387 67.335 68.868 -0.243 0.000 0.874 248 T HN 1.842 nan 8.240 nan 0.000 0.466 249 G N 0.364 108.964 108.800 -0.333 0.000 2.796 249 G HA2 -0.166 3.794 3.960 0.000 0.000 0.571 249 G HA3 -0.166 3.794 3.960 0.000 0.000 0.571 249 G C -0.253 174.447 174.900 -0.333 0.000 1.370 249 G CA -0.143 44.804 45.100 -0.255 0.000 0.856 249 G HN 0.383 nan 8.290 nan 0.000 0.538 250 Y N 0.168 120.412 120.300 -0.094 0.000 2.507 250 Y HA 0.356 4.906 4.550 0.000 0.000 0.254 250 Y C 2.639 178.517 175.900 -0.036 0.000 1.171 250 Y CA 0.839 58.898 58.100 -0.068 0.000 1.238 250 Y CB 0.916 39.334 38.460 -0.071 0.000 1.148 250 Y HN 0.419 nan 8.280 nan 0.000 0.525 251 S N -0.643 115.100 115.700 0.071 0.000 2.428 251 S HA -0.121 4.349 4.470 0.000 0.000 0.230 251 S C 0.624 175.241 174.600 0.028 0.000 1.014 251 S CA 0.625 58.856 58.200 0.051 0.000 0.957 251 S CB -0.190 63.025 63.200 0.025 0.000 0.784 251 S HN 0.363 nan 8.310 nan 0.000 0.499 252 D N 1.843 122.239 120.400 -0.006 0.000 2.346 252 D HA 0.058 4.698 4.640 0.000 0.000 0.267 252 D C 0.963 177.268 176.300 0.008 0.000 1.320 252 D CA 0.006 53.997 54.000 -0.015 0.000 0.951 252 D CB 0.203 40.972 40.800 -0.052 0.000 1.079 252 D HN 0.127 nan 8.370 nan 0.000 0.509 253 R N 2.821 123.338 120.500 0.028 0.000 2.226 253 R HA -0.217 4.123 4.340 0.000 0.000 0.246 253 R C 1.849 178.169 176.300 0.033 0.000 1.161 253 R CA 1.421 57.550 56.100 0.048 0.000 0.997 253 R CB -0.082 30.250 30.300 0.053 0.000 0.870 253 R HN 0.482 nan 8.270 nan 0.000 0.465 254 A N 0.436 123.262 122.820 0.011 0.000 1.898 254 A HA -0.086 4.234 4.320 0.000 0.000 0.216 254 A C 2.315 179.895 177.584 -0.006 0.000 1.181 254 A CA 1.233 53.271 52.037 0.001 0.000 0.620 254 A CB -0.274 18.719 19.000 -0.013 0.000 0.819 254 A HN 0.112 nan 8.150 nan 0.000 0.442 255 V N -0.239 119.660 119.914 -0.025 0.000 2.323 255 V HA -0.188 3.932 4.120 0.000 0.000 0.244 255 V C 2.446 178.545 176.094 0.008 0.000 1.041 255 V CA 1.707 63.976 62.300 -0.052 0.000 1.025 255 V CB -0.917 30.823 31.823 -0.138 0.000 0.656 255 V HN 0.545 nan 8.190 nan 0.000 0.451 256 L N 0.656 121.911 121.223 0.054 0.000 2.013 256 L HA -0.242 4.098 4.340 0.000 0.000 0.212 256 L C 2.488 179.403 176.870 0.075 0.000 1.073 256 L CA 2.517 57.429 54.840 0.121 0.000 0.753 256 L CB -0.801 41.322 42.059 0.107 0.000 0.890 256 L HN 0.519 nan 8.230 nan 0.000 0.432 257 E N -0.599 119.631 120.200 0.050 0.000 2.051 257 E HA -0.309 4.041 4.350 0.000 0.000 0.192 257 E C 2.456 179.086 176.600 0.050 0.000 0.991 257 E CA 1.322 57.746 56.400 0.039 0.000 0.799 257 E CB -0.293 29.429 29.700 0.036 0.000 0.748 257 E HN 0.510 nan 8.360 nan 0.000 0.449 258 R N 0.287 120.815 120.500 0.046 0.000 2.103 258 R HA -0.190 4.150 4.340 0.000 0.000 0.242 258 R C 2.083 178.452 176.300 0.115 0.000 1.142 258 R CA 1.820 57.952 56.100 0.054 0.000 0.960 258 R CB -0.082 30.225 30.300 0.010 0.000 0.858 258 R HN 0.172 nan 8.270 nan 0.000 0.439 259 E N 0.123 120.409 120.200 0.143 0.000 2.047 259 E HA -0.114 4.236 4.350 0.000 0.000 0.191 259 E C 2.136 178.908 176.600 0.287 0.000 0.987 259 E CA 1.136 57.704 56.400 0.280 0.000 0.799 259 E CB -0.303 29.619 29.700 0.370 0.000 0.752 259 E HN 0.204 nan 8.360 nan 0.000 0.449 260 V N 1.410 121.409 119.914 0.142 0.000 2.332 260 V HA -0.270 3.850 4.120 0.000 0.000 0.248 260 V C 2.529 178.650 176.094 0.044 0.000 1.055 260 V CA 1.860 64.190 62.300 0.050 0.000 1.038 260 V CB -0.452 31.343 31.823 -0.046 0.000 0.651 260 V HN 0.190 nan 8.190 nan 0.000 0.450 261 Q N -0.761 119.079 119.800 0.067 0.000 2.046 261 Q HA -0.216 4.124 4.340 0.000 0.000 0.200 261 Q C 2.063 178.110 176.000 0.079 0.000 0.975 261 Q CA 2.006 57.836 55.803 0.045 0.000 0.836 261 Q CB -0.627 28.142 28.738 0.052 0.000 0.896 261 Q HN 0.734 nan 8.270 nan 0.000 0.428 262 Y N 0.228 120.549 120.300 0.034 0.000 2.165 262 Y HA -0.242 4.308 4.550 0.000 0.000 0.286 262 Y C 2.039 177.986 175.900 0.078 0.000 1.155 262 Y CA 2.235 60.361 58.100 0.043 0.000 1.164 262 Y CB -0.520 37.972 38.460 0.054 0.000 0.978 262 Y HN 0.130 nan 8.280 nan 0.000 0.513 263 T N 1.158 115.793 114.554 0.136 0.000 2.737 263 T HA -0.160 4.190 4.350 0.000 0.000 0.265 263 T C 2.061 176.656 174.700 -0.175 0.000 1.038 263 T CA 1.666 63.809 62.100 0.072 0.000 1.144 263 T CB -0.585 68.416 68.868 0.222 0.000 0.866 263 T HN 0.314 nan 8.240 nan 0.000 0.434 264 L N 0.961 122.071 121.223 -0.189 0.000 2.127 264 L HA -0.124 4.216 4.340 0.000 0.000 0.211 264 L C 2.843 179.573 176.870 -0.234 0.000 1.089 264 L CA 1.070 55.748 54.840 -0.270 0.000 0.757 264 L CB -0.514 41.417 42.059 -0.214 0.000 0.899 264 L HN 0.195 nan 8.230 nan 0.000 0.434 265 E N -0.360 119.727 120.200 -0.188 0.000 2.072 265 E HA -0.180 4.170 4.350 0.000 0.000 0.191 265 E C 2.255 178.746 176.600 -0.181 0.000 0.985 265 E CA 1.121 57.419 56.400 -0.169 0.000 0.801 265 E CB -0.198 29.411 29.700 -0.151 0.000 0.750 265 E HN 0.414 nan 8.360 nan 0.000 0.452 266 M N 0.175 119.633 119.600 -0.237 0.000 2.175 266 M HA -0.029 4.451 4.480 0.000 0.000 0.264 266 M C 2.478 178.710 176.300 -0.113 0.000 1.063 266 M CA 0.924 56.130 55.300 -0.157 0.000 1.119 266 M CB -0.802 31.746 32.600 -0.086 0.000 1.377 266 M HN 0.069 nan 8.290 nan 0.000 0.415 267 I N -0.099 120.341 120.570 -0.216 0.000 2.226 267 I HA -0.305 3.865 4.170 0.000 0.000 0.245 267 I C 2.469 178.546 176.117 -0.067 0.000 1.100 267 I CA 1.214 62.369 61.300 -0.242 0.000 1.374 267 I CB -0.434 37.233 38.000 -0.556 0.000 1.057 267 I HN 0.211 nan 8.210 nan 0.000 0.413 268 K N 0.285 120.612 120.400 -0.121 0.000 2.209 268 K HA -0.113 4.207 4.320 0.000 0.000 0.204 268 K C 1.851 178.522 176.600 0.117 0.000 1.048 268 K CA 0.915 57.164 56.287 -0.064 0.000 0.940 268 K CB -0.628 31.755 32.500 -0.194 0.000 0.729 268 K HN 0.218 nan 8.250 nan 0.000 0.451 269 L N -0.576 120.675 121.223 0.046 0.000 2.131 269 L HA 0.071 4.411 4.340 0.000 0.000 0.206 269 L C 0.766 177.692 176.870 0.093 0.000 1.087 269 L CA 1.276 56.153 54.840 0.063 0.000 0.767 269 L CB 0.181 42.252 42.059 0.020 0.000 0.917 269 L HN -0.008 nan 8.230 nan 0.000 0.441 270 V N 0.752 120.727 119.914 0.103 0.000 2.558 270 V HA 0.201 4.321 4.120 0.000 0.000 0.261 270 V C -1.585 174.623 176.094 0.190 0.000 0.958 270 V CA -0.772 61.610 62.300 0.137 0.000 0.852 270 V CB 1.333 33.226 31.823 0.117 0.000 1.067 270 V HN 0.028 nan 8.190 nan 0.000 0.468 271 P HA -0.180 nan 4.420 nan 0.000 0.218 271 P C 0.511 178.119 177.300 0.513 0.000 1.146 271 P CA 1.243 64.577 63.100 0.389 0.000 0.813 271 P CB 0.305 32.232 31.700 0.378 0.000 0.778 272 H N 0.262 119.521 119.070 0.315 0.000 2.788 272 H HA 0.411 4.967 4.556 0.000 0.000 0.254 272 H C -0.646 174.894 175.328 0.353 0.000 1.541 272 H CA -0.476 55.801 56.048 0.381 0.000 1.295 272 H CB -1.017 28.880 29.762 0.225 0.000 1.592 272 H HN -0.121 nan 8.280 nan 0.000 0.545 273 N N 2.602 121.412 118.700 0.183 0.000 2.621 273 N HA 0.017 4.757 4.740 0.000 0.000 0.271 273 N C 0.572 175.868 175.510 -0.357 0.000 1.181 273 N CA -0.376 52.639 53.050 -0.057 0.000 0.805 273 N CB 0.884 39.359 38.487 -0.019 0.000 1.351 273 N HN 0.645 nan 8.380 nan 0.000 0.539 274 E N 1.161 120.910 120.200 -0.753 0.000 2.097 274 E HA -0.171 4.180 4.350 0.000 0.000 0.196 274 E C 0.772 177.085 176.600 -0.477 0.000 1.000 274 E CA 1.392 57.219 56.400 -0.955 0.000 0.804 274 E CB 0.334 29.630 29.700 -0.674 0.000 0.740 274 E HN 0.597 nan 8.360 nan 0.000 0.454 275 S N 0.356 115.802 115.700 -0.423 0.000 2.359 275 S HA -0.243 4.227 4.470 0.000 0.000 0.223 275 S C 2.062 176.116 174.600 -0.908 0.000 1.039 275 S CA 1.279 59.159 58.200 -0.532 0.000 1.042 275 S CB -0.400 62.502 63.200 -0.497 0.000 0.915 275 S HN 0.492 nan 8.310 nan 0.000 0.439 276 A N 0.488 122.629 122.820 -1.132 0.000 1.883 276 A HA -0.155 4.165 4.320 0.000 0.000 0.217 276 A C 1.893 179.051 177.584 -0.711 0.000 1.186 276 A CA 1.605 52.830 52.037 -1.353 0.000 0.624 276 A CB -1.148 17.320 19.000 -0.888 0.000 0.822 276 A HN 0.682 nan 8.150 nan 0.000 0.444 277 W N 0.291 121.335 121.300 -0.426 0.000 2.363 277 W HA -0.108 4.552 4.660 0.000 0.000 0.296 277 W C 2.130 178.586 176.519 -0.105 0.000 1.212 277 W CA 1.105 58.337 57.345 -0.187 0.000 1.260 277 W CB -0.285 29.083 29.460 -0.152 0.000 1.131 277 W HN 0.324 nan 8.180 nan 0.000 0.530 278 N N -0.847 117.853 118.700 -0.000 0.000 2.188 278 N HA -0.219 4.521 4.740 0.000 0.000 0.184 278 N C 1.376 176.886 175.510 -0.000 0.000 1.018 278 N CA 1.341 54.385 53.050 -0.011 0.000 0.858 278 N CB -1.038 37.404 38.487 -0.074 0.000 0.989 278 N HN 0.220 nan 8.380 nan 0.000 0.426 279 Y N 1.374 121.576 120.300 -0.165 0.000 2.133 279 Y HA -0.114 4.436 4.550 0.000 0.000 0.287 279 Y C 2.248 178.146 175.900 -0.004 0.000 1.134 279 Y CA 0.978 59.050 58.100 -0.047 0.000 1.133 279 Y CB -0.655 37.811 38.460 0.009 0.000 0.987 279 Y HN -0.026 nan 8.280 nan 0.000 0.502 280 L N 1.259 122.472 121.223 -0.016 0.000 1.971 280 L HA -0.244 4.096 4.340 0.000 0.000 0.215 280 L C 2.490 179.397 176.870 0.060 0.000 1.072 280 L CA 2.515 57.343 54.840 -0.021 0.000 0.758 280 L CB -1.042 40.999 42.059 -0.029 0.000 0.889 280 L HN 0.286 nan 8.230 nan 0.000 0.433 281 K N -1.059 119.461 120.400 0.200 0.000 2.097 281 K HA -0.130 4.191 4.320 0.000 0.000 0.206 281 K C 1.979 178.512 176.600 -0.112 0.000 1.049 281 K CA 1.260 57.549 56.287 0.003 0.000 0.933 281 K CB -0.605 31.812 32.500 -0.137 0.000 0.717 281 K HN 0.537 nan 8.250 nan 0.000 0.442 282 G N 2.299 111.020 108.800 -0.133 0.000 2.491 282 G HA2 -0.269 3.691 3.960 0.000 0.000 0.218 282 G HA3 -0.269 3.691 3.960 0.000 0.000 0.218 282 G C 1.453 176.204 174.900 -0.248 0.000 1.180 282 G CA 1.270 46.259 45.100 -0.185 0.000 0.774 282 G HN 0.547 nan 8.290 nan 0.000 0.562 283 I N -1.980 118.357 120.570 -0.389 0.000 3.334 283 I HA 0.265 4.435 4.170 0.000 0.000 0.282 283 I C 1.770 177.708 176.117 -0.298 0.000 1.313 283 I CA 0.773 61.774 61.300 -0.499 0.000 1.396 283 I CB -0.041 37.479 38.000 -0.801 0.000 1.054 283 I HN 0.138 nan 8.210 nan 0.000 0.495 284 L N 0.414 121.519 121.223 -0.197 0.000 2.685 284 L HA 0.084 4.424 4.340 0.000 0.000 0.235 284 L C 2.593 179.444 176.870 -0.032 0.000 1.070 284 L CA 0.314 55.078 54.840 -0.125 0.000 0.888 284 L CB -0.204 41.757 42.059 -0.164 0.000 1.203 284 L HN 0.236 nan 8.230 nan 0.000 0.499 285 Q N 0.264 120.019 119.800 -0.075 0.000 2.197 285 Q HA -0.249 4.091 4.340 0.000 0.000 0.207 285 Q C 0.857 176.847 176.000 -0.018 0.000 0.984 285 Q CA 2.080 57.846 55.803 -0.062 0.000 0.869 285 Q CB -0.262 28.418 28.738 -0.096 0.000 0.906 285 Q HN 0.391 nan 8.270 nan 0.000 0.426 286 D N 0.586 120.977 120.400 -0.015 0.000 2.289 286 D HA -0.043 4.597 4.640 0.000 0.000 0.207 286 D C 1.807 178.129 176.300 0.036 0.000 0.966 286 D CA 0.634 54.637 54.000 0.006 0.000 0.868 286 D CB 0.076 40.875 40.800 -0.002 0.000 0.943 286 D HN 0.431 nan 8.370 nan 0.000 0.514 287 R N 0.507 121.051 120.500 0.073 0.000 2.240 287 R HA 0.211 4.551 4.340 0.000 0.000 0.203 287 R C 0.844 177.209 176.300 0.108 0.000 1.011 287 R CA 0.564 56.730 56.100 0.110 0.000 1.007 287 R CB 0.015 30.436 30.300 0.201 0.000 0.911 287 R HN 0.011 nan 8.270 nan 0.000 0.468 288 G N 1.737 110.612 108.800 0.124 0.000 2.992 288 G HA2 -0.118 3.842 3.960 0.000 0.000 0.677 288 G HA3 -0.118 3.842 3.960 0.000 0.000 0.677 288 G C 0.258 175.265 174.900 0.178 0.000 1.191 288 G CA -0.540 44.615 45.100 0.090 0.000 1.178 288 G HN 0.109 nan 8.290 nan 0.000 0.506 289 L N 1.363 122.672 121.223 0.142 0.000 2.129 289 L HA -0.182 4.158 4.340 0.000 0.000 0.212 289 L C 3.074 180.071 176.870 0.211 0.000 1.087 289 L CA 2.323 57.282 54.840 0.199 0.000 0.757 289 L CB -0.418 41.661 42.059 0.033 0.000 0.896 289 L HN 0.858 nan 8.230 nan 0.000 0.434 290 S N -0.552 115.202 115.700 0.091 0.000 2.481 290 S HA -0.119 4.351 4.470 0.000 0.000 0.231 290 S C 1.784 176.381 174.600 -0.005 0.000 0.996 290 S CA 0.332 58.563 58.200 0.050 0.000 0.942 290 S CB -0.302 62.912 63.200 0.023 0.000 0.768 290 S HN 0.406 nan 8.310 nan 0.000 0.520 291 R N 0.025 120.463 120.500 -0.104 0.000 2.328 291 R HA 0.145 4.485 4.340 0.000 0.000 0.200 291 R C -0.628 175.316 176.300 -0.593 0.000 0.983 291 R CA 0.351 56.241 56.100 -0.350 0.000 1.062 291 R CB -0.158 29.863 30.300 -0.466 0.000 0.956 291 R HN 0.528 nan 8.270 nan 0.000 0.479 292 Y N 0.119 120.436 120.300 0.029 0.000 2.747 292 Y HA 0.231 4.782 4.550 0.000 0.000 0.362 292 Y C -1.548 174.367 175.900 0.026 0.000 1.026 292 Y CA -2.726 55.391 58.100 0.029 0.000 1.135 292 Y CB 0.859 39.343 38.460 0.041 0.000 1.175 292 Y HN -0.034 nan 8.280 nan 0.000 0.643 293 P HA -0.237 nan 4.420 nan 0.000 0.217 293 P C 0.719 178.062 177.300 0.072 0.000 1.151 293 P CA 1.671 64.811 63.100 0.066 0.000 0.849 293 P CB 0.603 32.323 31.700 0.034 0.000 0.787 294 N N -0.400 118.349 118.700 0.081 0.000 2.244 294 N HA -0.092 4.648 4.740 0.000 0.000 0.183 294 N C 1.833 177.372 175.510 0.049 0.000 1.016 294 N CA 0.513 53.599 53.050 0.059 0.000 0.866 294 N CB -1.108 37.412 38.487 0.056 0.000 0.980 294 N HN 0.121 nan 8.380 nan 0.000 0.430 295 L N 0.865 122.134 121.223 0.077 0.000 2.017 295 L HA -0.044 4.296 4.340 0.000 0.000 0.208 295 L C 2.013 178.890 176.870 0.011 0.000 1.073 295 L CA 1.159 56.016 54.840 0.028 0.000 0.745 295 L CB -0.906 41.188 42.059 0.058 0.000 0.894 295 L HN 0.084 nan 8.230 nan 0.000 0.432 296 L N 0.083 121.335 121.223 0.049 0.000 2.043 296 L HA -0.248 4.092 4.340 0.000 0.000 0.212 296 L C 2.248 179.128 176.870 0.017 0.000 1.075 296 L CA 1.878 56.732 54.840 0.023 0.000 0.752 296 L CB -1.223 40.854 42.059 0.030 0.000 0.891 296 L HN 0.410 nan 8.230 nan 0.000 0.432 297 N N -0.414 118.302 118.700 0.027 0.000 2.106 297 N HA -0.238 4.502 4.740 0.000 0.000 0.188 297 N C 1.839 177.355 175.510 0.010 0.000 1.029 297 N CA 1.572 54.637 53.050 0.025 0.000 0.848 297 N CB -0.356 38.147 38.487 0.027 0.000 1.007 297 N HN 0.584 nan 8.380 nan 0.000 0.423 298 Q N 0.558 120.355 119.800 -0.005 0.000 2.234 298 Q HA -0.034 4.306 4.340 0.000 0.000 0.206 298 Q C 1.968 177.949 176.000 -0.031 0.000 0.980 298 Q CA 0.905 56.693 55.803 -0.025 0.000 0.869 298 Q CB 0.057 28.768 28.738 -0.045 0.000 0.912 298 Q HN 0.350 nan 8.270 nan 0.000 0.436 299 L N -0.385 120.819 121.223 -0.031 0.000 2.102 299 L HA -0.109 4.231 4.340 0.000 0.000 0.202 299 L C 2.252 179.134 176.870 0.020 0.000 1.076 299 L CA 0.502 55.335 54.840 -0.012 0.000 0.761 299 L CB -0.320 41.714 42.059 -0.042 0.000 0.921 299 L HN 0.284 nan 8.230 nan 0.000 0.444 300 L N -0.051 121.184 121.223 0.020 0.000 2.129 300 L HA -0.274 4.066 4.340 0.000 0.000 0.212 300 L C 1.877 178.769 176.870 0.037 0.000 1.087 300 L CA 1.228 56.090 54.840 0.037 0.000 0.757 300 L CB -0.560 41.528 42.059 0.048 0.000 0.896 300 L HN 0.314 nan 8.230 nan 0.000 0.434 301 D N -0.406 120.012 120.400 0.030 0.000 2.162 301 D HA -0.084 4.556 4.640 0.000 0.000 0.203 301 D C 2.344 178.675 176.300 0.052 0.000 0.967 301 D CA 0.744 54.764 54.000 0.033 0.000 0.840 301 D CB 0.005 40.817 40.800 0.020 0.000 0.972 301 D HN 0.186 nan 8.370 nan 0.000 0.482 302 L N 0.463 121.716 121.223 0.051 0.000 2.141 302 L HA -0.174 4.166 4.340 0.000 0.000 0.209 302 L C 2.405 179.362 176.870 0.145 0.000 1.094 302 L CA 0.867 55.766 54.840 0.097 0.000 0.763 302 L CB -0.280 41.812 42.059 0.055 0.000 0.908 302 L HN 0.110 nan 8.230 nan 0.000 0.437 303 Q N 0.051 119.906 119.800 0.092 0.000 2.065 303 Q HA -0.281 4.059 4.340 0.000 0.000 0.213 303 Q C -0.305 175.733 176.000 0.063 0.000 1.012 303 Q CA 2.779 58.623 55.803 0.068 0.000 0.876 303 Q CB -1.041 27.720 28.738 0.039 0.000 0.954 303 Q HN 0.354 nan 8.270 nan 0.000 0.413 304 P HA -0.217 nan 4.420 nan 0.000 0.217 304 P C 1.390 178.709 177.300 0.032 0.000 1.162 304 P CA 2.555 65.678 63.100 0.038 0.000 0.901 304 P CB -0.104 31.620 31.700 0.039 0.000 0.793 305 S N -2.784 112.953 115.700 0.062 0.000 2.452 305 S HA -0.031 4.439 4.470 0.000 0.000 0.225 305 S C 1.269 175.802 174.600 -0.112 0.000 1.057 305 S CA 0.397 58.582 58.200 -0.026 0.000 0.949 305 S CB -1.253 61.928 63.200 -0.031 0.000 0.836 305 S HN 0.195 nan 8.310 nan 0.000 0.518 306 H N 1.654 120.757 119.070 0.054 0.000 2.605 306 H HA 0.562 5.118 4.556 0.000 0.000 0.308 306 H C 0.255 175.648 175.328 0.107 0.000 1.080 306 H CA -0.235 55.867 56.048 0.090 0.000 1.119 306 H CB -0.197 29.631 29.762 0.110 0.000 1.479 306 H HN 0.298 nan 8.280 nan 0.000 0.537 307 S N 1.314 117.089 115.700 0.126 0.000 2.579 307 S HA 0.398 4.868 4.470 0.000 0.000 0.275 307 S C 0.334 174.963 174.600 0.047 0.000 1.345 307 S CA 0.093 58.331 58.200 0.063 0.000 1.031 307 S CB 0.260 63.466 63.200 0.010 0.000 0.892 307 S HN 0.626 nan 8.310 nan 0.000 0.529 308 S N 2.898 118.578 115.700 -0.034 0.000 2.615 308 S HA 0.486 4.956 4.470 0.000 0.000 0.268 308 S C -2.637 171.805 174.600 -0.262 0.000 1.146 308 S CA -0.918 57.240 58.200 -0.069 0.000 0.818 308 S CB 1.287 64.524 63.200 0.061 0.000 1.111 308 S HN 0.446 nan 8.310 nan 0.000 0.465 309 P HA -0.115 nan 4.420 nan 0.000 0.217 309 P C 1.106 178.128 177.300 -0.464 0.000 1.150 309 P CA 1.376 64.222 63.100 -0.424 0.000 0.832 309 P CB -0.318 31.126 31.700 -0.425 0.000 0.787 310 Y N -0.224 119.821 120.300 -0.426 0.000 2.207 310 Y HA -0.142 4.408 4.550 0.000 0.000 0.287 310 Y C 2.860 178.130 175.900 -1.050 0.000 1.156 310 Y CA 0.253 57.926 58.100 -0.711 0.000 1.182 310 Y CB -1.003 36.822 38.460 -1.059 0.000 0.979 310 Y HN -0.121 nan 8.280 nan 0.000 0.521 311 L N -0.120 120.477 121.223 -1.043 0.000 2.005 311 L HA -0.209 4.131 4.340 0.000 0.000 0.207 311 L C 2.133 178.793 176.870 -0.350 0.000 1.072 311 L CA 1.097 55.388 54.840 -0.915 0.000 0.744 311 L CB -0.336 41.455 42.059 -0.447 0.000 0.895 311 L HN 0.190 nan 8.230 nan 0.000 0.433 312 I N 0.594 120.991 120.570 -0.288 0.000 2.208 312 I HA -0.286 3.884 4.170 0.000 0.000 0.245 312 I C 2.861 178.853 176.117 -0.208 0.000 1.097 312 I CA 1.567 62.737 61.300 -0.216 0.000 1.363 312 I CB -1.982 35.857 38.000 -0.269 0.000 1.051 312 I HN 0.336 nan 8.210 nan 0.000 0.413 313 A N 0.725 123.406 122.820 -0.232 0.000 1.877 313 A HA -0.239 4.081 4.320 0.000 0.000 0.216 313 A C 2.363 179.946 177.584 -0.002 0.000 1.186 313 A CA 1.308 53.268 52.037 -0.128 0.000 0.620 313 A CB -1.168 17.862 19.000 0.051 0.000 0.822 313 A HN 0.359 nan 8.150 nan 0.000 0.443 314 F N 0.482 120.356 119.950 -0.127 0.000 2.091 314 F HA -0.221 4.306 4.527 0.000 0.000 0.299 314 F C 2.046 177.793 175.800 -0.089 0.000 1.103 314 F CA 1.826 59.800 58.000 -0.043 0.000 1.228 314 F CB -0.136 38.884 39.000 0.034 0.000 0.984 314 F HN 0.156 nan 8.300 nan 0.000 0.477 315 L N -0.802 120.508 121.223 0.144 0.000 2.012 315 L HA -0.262 4.078 4.340 0.000 0.000 0.210 315 L C 2.334 179.084 176.870 -0.199 0.000 1.073 315 L CA 1.133 55.917 54.840 -0.094 0.000 0.748 315 L CB -0.972 41.037 42.059 -0.084 0.000 0.891 315 L HN -0.008 nan 8.230 nan 0.000 0.431 316 V N -0.193 119.700 119.914 -0.034 0.000 2.324 316 V HA -0.330 3.790 4.120 0.000 0.000 0.250 316 V C 2.135 178.242 176.094 0.022 0.000 1.060 316 V CA 1.996 64.329 62.300 0.055 0.000 1.042 316 V CB -0.588 31.241 31.823 0.010 0.000 0.650 316 V HN 0.470 nan 8.190 nan 0.000 0.450 317 D N -0.197 120.179 120.400 -0.041 0.000 2.144 317 D HA -0.087 4.553 4.640 0.000 0.000 0.200 317 D C 2.108 178.347 176.300 -0.102 0.000 0.978 317 D CA 1.257 55.209 54.000 -0.081 0.000 0.833 317 D CB -0.065 40.622 40.800 -0.188 0.000 0.961 317 D HN 0.420 nan 8.370 nan 0.000 0.470 318 I N 0.088 120.571 120.570 -0.144 0.000 2.179 318 I HA -0.287 3.883 4.170 0.000 0.000 0.242 318 I C 2.253 178.309 176.117 -0.102 0.000 1.088 318 I CA 1.036 62.258 61.300 -0.131 0.000 1.357 318 I CB -0.395 37.507 38.000 -0.164 0.000 1.051 318 I HN 0.033 nan 8.210 nan 0.000 0.409 319 Y N 0.688 120.991 120.300 0.004 0.000 2.165 319 Y HA -0.289 4.261 4.550 0.000 0.000 0.286 319 Y C 2.721 178.576 175.900 -0.076 0.000 1.155 319 Y CA 1.263 59.343 58.100 -0.033 0.000 1.164 319 Y CB -0.217 38.220 38.460 -0.039 0.000 0.978 319 Y HN 0.225 nan 8.280 nan 0.000 0.513 320 E N 0.402 120.647 120.200 0.074 0.000 2.110 320 E HA -0.256 4.094 4.350 0.000 0.000 0.193 320 E C 1.594 178.177 176.600 -0.029 0.000 0.988 320 E CA 1.324 57.716 56.400 -0.014 0.000 0.804 320 E CB -0.084 29.624 29.700 0.013 0.000 0.745 320 E HN 0.357 nan 8.360 nan 0.000 0.458 321 D N -0.091 120.304 120.400 -0.007 0.000 2.144 321 D HA -0.137 4.503 4.640 0.000 0.000 0.200 321 D C 1.992 178.291 176.300 -0.001 0.000 0.978 321 D CA 1.000 54.999 54.000 -0.002 0.000 0.833 321 D CB 0.013 40.814 40.800 0.001 0.000 0.961 321 D HN 0.209 nan 8.370 nan 0.000 0.470 322 M N -0.450 119.156 119.600 0.011 0.000 2.059 322 M HA -0.150 4.330 4.480 0.000 0.000 0.259 322 M C 2.327 178.610 176.300 -0.029 0.000 1.072 322 M CA 1.158 56.467 55.300 0.015 0.000 1.117 322 M CB -0.311 32.330 32.600 0.069 0.000 1.320 322 M HN 0.071 nan 8.290 nan 0.000 0.408 323 L N -0.444 120.716 121.223 -0.105 0.000 2.129 323 L HA -0.239 4.101 4.340 0.000 0.000 0.212 323 L C 2.248 179.063 176.870 -0.092 0.000 1.087 323 L CA 1.142 55.839 54.840 -0.237 0.000 0.757 323 L CB -0.705 40.914 42.059 -0.734 0.000 0.896 323 L HN 0.285 nan 8.230 nan 0.000 0.434 324 E N 0.245 120.428 120.200 -0.028 0.000 2.150 324 E HA -0.090 4.260 4.350 0.000 0.000 0.193 324 E C 0.728 177.355 176.600 0.045 0.000 0.985 324 E CA 0.709 57.148 56.400 0.066 0.000 0.814 324 E CB 0.091 29.822 29.700 0.052 0.000 0.752 324 E HN 0.379 nan 8.360 nan 0.000 0.466 325 N N 0.931 119.643 118.700 0.019 0.000 2.839 325 N HA 0.041 4.781 4.740 0.000 0.000 0.314 325 N C -0.659 174.859 175.510 0.013 0.000 1.449 325 N CA 0.578 53.637 53.050 0.015 0.000 1.050 325 N CB 0.540 39.030 38.487 0.005 0.000 1.364 325 N HN 0.169 nan 8.380 nan 0.000 0.512 326 Q N -0.248 119.565 119.800 0.023 0.000 2.368 326 Q HA -0.208 4.132 4.340 0.000 0.000 0.371 326 Q C 0.988 176.994 176.000 0.010 0.000 1.284 326 Q CA 1.050 56.866 55.803 0.022 0.000 1.193 326 Q CB -2.741 26.011 28.738 0.022 0.000 1.376 326 Q HN 0.729 nan 8.270 nan 0.000 0.320 327 C N -1.280 118.022 119.300 0.004 0.000 2.641 327 C HA 0.818 5.278 4.460 0.000 0.000 0.318 327 C C 0.842 175.833 174.990 0.002 0.000 1.490 327 C CA -0.173 58.847 59.018 0.004 0.000 2.260 327 C CB 0.537 28.281 27.740 0.007 0.000 2.103 327 C HN 1.292 nan 8.230 nan 0.000 0.641 328 D N 0.644 121.045 120.400 0.002 0.000 2.264 328 D HA 0.427 5.067 4.640 0.000 0.000 0.250 328 D C 0.247 176.543 176.300 -0.006 0.000 1.113 328 D CA -0.210 53.789 54.000 -0.001 0.000 0.871 328 D CB -0.008 40.792 40.800 0.001 0.000 1.167 328 D HN 0.828 nan 8.370 nan 0.000 0.447 329 N N 0.451 119.144 118.700 -0.011 0.000 2.861 329 N HA -0.162 4.578 4.740 0.000 0.000 0.247 329 N C 1.207 176.699 175.510 -0.030 0.000 1.117 329 N CA 0.799 53.837 53.050 -0.021 0.000 0.703 329 N CB -0.920 37.551 38.487 -0.026 0.000 1.052 329 N HN 0.660 nan 8.380 nan 0.000 0.555 330 K N 1.898 122.287 120.400 -0.019 0.000 2.049 330 K HA -0.243 4.077 4.320 0.000 0.000 0.219 330 K C 1.776 178.356 176.600 -0.033 0.000 1.056 330 K CA 2.542 58.816 56.287 -0.021 0.000 0.946 330 K CB -0.315 32.188 32.500 0.005 0.000 0.723 330 K HN 0.371 nan 8.250 nan 0.000 0.453 331 E N 0.267 120.453 120.200 -0.023 0.000 2.110 331 E HA -0.176 4.174 4.350 0.000 0.000 0.193 331 E C 1.626 178.193 176.600 -0.054 0.000 0.988 331 E CA 1.903 58.286 56.400 -0.028 0.000 0.804 331 E CB -0.524 29.164 29.700 -0.019 0.000 0.745 331 E HN 0.520 nan 8.360 nan 0.000 0.458 332 D N -0.824 119.540 120.400 -0.061 0.000 2.149 332 D HA -0.103 4.537 4.640 0.000 0.000 0.201 332 D C 1.731 177.946 176.300 -0.142 0.000 0.972 332 D CA 0.935 54.884 54.000 -0.085 0.000 0.835 332 D CB 0.002 40.761 40.800 -0.068 0.000 0.966 332 D HN 0.191 nan 8.370 nan 0.000 0.476 333 I N 0.500 120.983 120.570 -0.146 0.000 2.202 333 I HA -0.155 4.015 4.170 0.000 0.000 0.242 333 I C 2.381 178.343 176.117 -0.260 0.000 1.091 333 I CA 0.573 61.731 61.300 -0.236 0.000 1.368 333 I CB -1.132 36.789 38.000 -0.130 0.000 1.058 333 I HN 0.205 nan 8.210 nan 0.000 0.410 334 L N 1.677 122.807 121.223 -0.155 0.000 2.081 334 L HA -0.236 4.104 4.340 0.000 0.000 0.212 334 L C 2.115 178.912 176.870 -0.121 0.000 1.080 334 L CA 1.930 56.701 54.840 -0.115 0.000 0.754 334 L CB -0.885 41.144 42.059 -0.050 0.000 0.893 334 L HN 0.263 nan 8.230 nan 0.000 0.433 335 N N -0.326 118.297 118.700 -0.129 0.000 2.244 335 N HA -0.154 4.586 4.740 0.000 0.000 0.183 335 N C 1.720 177.134 175.510 -0.159 0.000 1.016 335 N CA 1.235 54.215 53.050 -0.116 0.000 0.866 335 N CB -0.091 38.339 38.487 -0.095 0.000 0.980 335 N HN 0.513 nan 8.380 nan 0.000 0.430 336 K N 0.984 121.220 120.400 -0.274 0.000 2.097 336 K HA 0.026 4.346 4.320 0.000 0.000 0.205 336 K C 2.142 178.578 176.600 -0.273 0.000 1.050 336 K CA 1.009 57.078 56.287 -0.365 0.000 0.938 336 K CB -0.027 32.008 32.500 -0.775 0.000 0.718 336 K HN 0.078 nan 8.250 nan 0.000 0.442 337 A N 1.754 124.423 122.820 -0.253 0.000 1.835 337 A HA -0.149 4.171 4.320 0.000 0.000 0.215 337 A C 2.173 179.738 177.584 -0.031 0.000 1.199 337 A CA 1.287 53.309 52.037 -0.025 0.000 0.615 337 A CB -0.872 18.130 19.000 0.003 0.000 0.838 337 A HN 0.140 nan 8.150 nan 0.000 0.444 338 L N -0.677 120.515 121.223 -0.052 0.000 2.013 338 L HA -0.274 4.066 4.340 0.000 0.000 0.212 338 L C 2.687 179.528 176.870 -0.048 0.000 1.073 338 L CA 1.926 56.742 54.840 -0.039 0.000 0.753 338 L CB -0.738 41.298 42.059 -0.038 0.000 0.890 338 L HN 0.502 nan 8.230 nan 0.000 0.432 339 E N 0.111 120.274 120.200 -0.062 0.000 2.114 339 E HA -0.260 4.090 4.350 0.000 0.000 0.199 339 E C 2.332 178.894 176.600 -0.063 0.000 1.008 339 E CA 1.470 57.834 56.400 -0.060 0.000 0.810 339 E CB -0.144 29.515 29.700 -0.068 0.000 0.739 339 E HN 0.484 nan 8.360 nan 0.000 0.456 340 L N -0.119 121.066 121.223 -0.063 0.000 2.044 340 L HA -0.201 4.139 4.340 0.000 0.000 0.205 340 L C 2.755 179.520 176.870 -0.176 0.000 1.075 340 L CA 0.651 55.434 54.840 -0.095 0.000 0.747 340 L CB -0.327 41.706 42.059 -0.044 0.000 0.903 340 L HN 0.302 nan 8.230 nan 0.000 0.435 341 C N 0.007 119.222 119.300 -0.142 0.000 2.398 341 C HA -0.213 4.247 4.460 0.000 0.000 0.276 341 C C 2.788 177.710 174.990 -0.114 0.000 1.222 341 C CA 1.288 60.215 59.018 -0.151 0.000 1.746 341 C CB -0.668 27.070 27.740 -0.004 0.000 2.039 341 C HN 0.524 nan 8.230 nan 0.000 0.470 342 E N 0.845 121.008 120.200 -0.061 0.000 2.153 342 E HA -0.107 4.243 4.350 0.000 0.000 0.194 342 E C 1.763 178.325 176.600 -0.062 0.000 0.988 342 E CA 1.177 57.557 56.400 -0.033 0.000 0.811 342 E CB -0.405 29.281 29.700 -0.023 0.000 0.746 342 E HN 0.646 nan 8.360 nan 0.000 0.466 343 I N -0.128 120.380 120.570 -0.103 0.000 2.315 343 I HA -0.243 3.928 4.170 0.000 0.000 0.248 343 I C 2.224 178.250 176.117 -0.150 0.000 1.117 343 I CA 0.665 61.900 61.300 -0.109 0.000 1.404 343 I CB -0.223 37.708 38.000 -0.115 0.000 1.071 343 I HN 0.147 nan 8.210 nan 0.000 0.419 344 L N 0.562 121.624 121.223 -0.267 0.000 1.976 344 L HA -0.204 4.136 4.340 0.000 0.000 0.209 344 L C 2.913 179.700 176.870 -0.139 0.000 1.071 344 L CA 1.561 56.162 54.840 -0.397 0.000 0.746 344 L CB -0.687 40.730 42.059 -1.071 0.000 0.890 344 L HN 0.231 nan 8.230 nan 0.000 0.432 345 A N -0.233 122.576 122.820 -0.019 0.000 1.865 345 A HA -0.271 4.049 4.320 0.000 0.000 0.217 345 A C 2.496 180.125 177.584 0.076 0.000 1.191 345 A CA 2.426 54.553 52.037 0.150 0.000 0.623 345 A CB -0.661 18.439 19.000 0.167 0.000 0.826 345 A HN 0.225 nan 8.150 nan 0.000 0.444 346 K N -0.334 120.080 120.400 0.023 0.000 2.155 346 K HA -0.076 4.244 4.320 0.000 0.000 0.203 346 K C 1.649 178.249 176.600 -0.001 0.000 1.052 346 K CA 1.837 58.130 56.287 0.011 0.000 0.948 346 K CB -0.326 32.173 32.500 -0.002 0.000 0.728 346 K HN 0.937 nan 8.250 nan 0.000 0.448 347 E N -3.188 117.000 120.200 -0.020 0.000 2.652 347 E HA 0.178 4.528 4.350 0.000 0.000 0.197 347 E C 1.703 178.279 176.600 -0.040 0.000 0.936 347 E CA -0.501 55.883 56.400 -0.026 0.000 1.638 347 E CB 0.128 29.808 29.700 -0.033 0.000 1.884 347 E HN -0.028 nan 8.360 nan 0.000 1.005 348 K N 0.733 121.092 120.400 -0.069 0.000 2.137 348 K HA 0.046 4.367 4.320 0.000 0.000 0.202 348 K C 0.182 176.743 176.600 -0.065 0.000 1.052 348 K CA 1.084 57.316 56.287 -0.091 0.000 0.961 348 K CB 0.215 32.626 32.500 -0.149 0.000 0.741 348 K HN 0.058 nan 8.250 nan 0.000 0.452 349 D N 0.526 120.915 120.400 -0.019 0.000 2.879 349 D HA 0.032 4.672 4.640 0.000 0.000 0.351 349 D C 0.764 177.177 176.300 0.189 0.000 1.239 349 D CA 0.013 54.075 54.000 0.102 0.000 0.771 349 D CB 0.352 41.292 40.800 0.233 0.000 1.176 349 D HN 0.077 nan 8.370 nan 0.000 0.496 350 T N -1.538 113.080 114.554 0.106 0.000 2.778 350 T HA -0.219 4.131 4.350 0.000 0.000 0.269 350 T C 2.052 176.821 174.700 0.115 0.000 1.050 350 T CA 0.681 62.846 62.100 0.107 0.000 1.137 350 T CB -0.305 68.597 68.868 0.056 0.000 0.860 350 T HN 0.417 nan 8.240 nan 0.000 0.468 351 I N 0.242 120.870 120.570 0.098 0.000 2.567 351 I HA -0.027 4.143 4.170 0.000 0.000 0.257 351 I C 2.329 178.491 176.117 0.075 0.000 1.184 351 I CA 1.054 62.396 61.300 0.070 0.000 1.451 351 I CB -0.019 38.011 38.000 0.051 0.000 1.089 351 I HN 0.135 nan 8.210 nan 0.000 0.441 352 R N 0.288 120.869 120.500 0.134 0.000 2.507 352 R HA 0.060 4.400 4.340 0.000 0.000 0.298 352 R C 1.813 178.230 176.300 0.196 0.000 0.999 352 R CA -0.095 56.060 56.100 0.092 0.000 1.082 352 R CB 0.230 30.515 30.300 -0.025 0.000 1.246 352 R HN 0.376 nan 8.270 nan 0.000 0.553 353 K N 0.710 121.243 120.400 0.223 0.000 2.059 353 K HA -0.245 4.075 4.320 0.000 0.000 0.212 353 K C 0.987 177.700 176.600 0.188 0.000 1.050 353 K CA 1.849 58.276 56.287 0.232 0.000 0.927 353 K CB -0.164 32.422 32.500 0.143 0.000 0.714 353 K HN 0.209 nan 8.250 nan 0.000 0.447 354 E N -0.183 120.092 120.200 0.124 0.000 2.153 354 E HA -0.210 4.140 4.350 0.000 0.000 0.194 354 E C 2.004 178.676 176.600 0.121 0.000 0.988 354 E CA 1.183 57.643 56.400 0.100 0.000 0.811 354 E CB -0.282 29.452 29.700 0.055 0.000 0.746 354 E HN 0.421 nan 8.360 nan 0.000 0.466 355 Y N 0.227 120.507 120.300 -0.035 0.000 2.114 355 Y HA -0.236 4.314 4.550 0.000 0.000 0.284 355 Y C 1.736 177.637 175.900 0.001 0.000 1.143 355 Y CA 1.577 59.616 58.100 -0.102 0.000 1.135 355 Y CB -0.642 37.588 38.460 -0.382 0.000 0.980 355 Y HN 0.042 nan 8.280 nan 0.000 0.499 356 W N 0.765 122.064 121.300 -0.001 0.000 2.338 356 W HA -0.187 4.473 4.660 -0.000 0.000 0.304 356 W C 2.510 178.963 176.519 -0.110 0.000 1.212 356 W CA 1.122 58.401 57.345 -0.110 0.000 1.264 356 W CB -0.240 29.231 29.460 0.018 0.000 1.142 356 W HN -0.122 nan 8.180 nan 0.000 0.512 357 R N -0.462 120.153 120.500 0.191 0.000 2.120 357 R HA -0.208 4.132 4.340 0.000 0.000 0.234 357 R C 1.969 178.307 176.300 0.064 0.000 1.123 357 R CA 1.640 57.806 56.100 0.109 0.000 0.975 357 R CB -1.270 29.092 30.300 0.103 0.000 0.866 357 R HN 0.396 nan 8.270 nan 0.000 0.446 358 Y N 1.380 121.629 120.300 -0.084 0.000 2.200 358 Y HA -0.133 4.417 4.550 0.000 0.000 0.290 358 Y C 2.056 177.860 175.900 -0.159 0.000 1.137 358 Y CA 1.006 59.032 58.100 -0.124 0.000 1.163 358 Y CB -0.185 38.178 38.460 -0.162 0.000 0.988 358 Y HN -0.168 nan 8.280 nan 0.000 0.518 359 I N 0.744 121.028 120.570 -0.476 0.000 2.202 359 I HA -0.194 3.976 4.170 0.000 0.000 0.242 359 I C 2.674 178.647 176.117 -0.239 0.000 1.091 359 I CA 1.544 62.552 61.300 -0.486 0.000 1.368 359 I CB -1.920 35.921 38.000 -0.266 0.000 1.058 359 I HN 0.436 nan 8.210 nan 0.000 0.410 360 G N 0.988 109.731 108.800 -0.095 0.000 2.514 360 G HA2 -0.276 3.684 3.960 0.000 0.000 0.217 360 G HA3 -0.276 3.684 3.960 0.000 0.000 0.217 360 G C 1.840 176.696 174.900 -0.073 0.000 1.198 360 G CA 0.580 45.653 45.100 -0.044 0.000 0.780 360 G HN 0.314 nan 8.290 nan 0.000 0.565 361 R N 0.356 120.804 120.500 -0.086 0.000 2.103 361 R HA -0.091 4.249 4.340 0.000 0.000 0.242 361 R C 3.005 179.237 176.300 -0.113 0.000 1.142 361 R CA 1.543 57.598 56.100 -0.075 0.000 0.960 361 R CB -0.495 29.779 30.300 -0.044 0.000 0.858 361 R HN 0.353 nan 8.270 nan 0.000 0.439 362 S N 1.265 116.831 115.700 -0.224 0.000 2.368 362 S HA -0.102 4.368 4.470 0.000 0.000 0.225 362 S C 2.033 176.568 174.600 -0.109 0.000 1.030 362 S CA 1.084 59.147 58.200 -0.228 0.000 0.999 362 S CB -0.200 62.751 63.200 -0.416 0.000 0.844 362 S HN 0.216 nan 8.310 nan 0.000 0.459 363 L N 0.985 122.175 121.223 -0.055 0.000 2.027 363 L HA -0.162 4.178 4.340 0.000 0.000 0.206 363 L C 2.817 179.746 176.870 0.099 0.000 1.074 363 L CA 1.381 56.276 54.840 0.090 0.000 0.745 363 L CB -0.607 41.495 42.059 0.071 0.000 0.898 363 L HN 0.293 nan 8.230 nan 0.000 0.433 364 Q N 0.683 120.496 119.800 0.020 0.000 2.045 364 Q HA -0.247 4.093 4.340 0.000 0.000 0.206 364 Q C 2.139 178.132 176.000 -0.012 0.000 0.991 364 Q CA 2.587 58.395 55.803 0.009 0.000 0.851 364 Q CB -0.229 28.502 28.738 -0.012 0.000 0.911 364 Q HN 0.523 nan 8.270 nan 0.000 0.418 365 S N -1.312 114.363 115.700 -0.042 0.000 2.660 365 S HA 0.035 4.505 4.470 0.000 0.000 0.223 365 S C 1.422 175.956 174.600 -0.110 0.000 0.963 365 S CA 0.662 58.825 58.200 -0.060 0.000 0.932 365 S CB 0.115 63.283 63.200 -0.053 0.000 0.775 365 S HN 0.390 nan 8.310 nan 0.000 0.531 366 K N 0.289 120.583 120.400 -0.176 0.000 2.425 366 K HA 0.188 4.508 4.320 0.000 0.000 0.201 366 K C -0.448 175.770 176.600 -0.637 0.000 1.128 366 K CA 0.063 56.110 56.287 -0.400 0.000 1.000 366 K CB 0.396 32.595 32.500 -0.502 0.000 0.961 366 K HN 0.522 nan 8.250 nan 0.000 0.555 367 H N -0.454 118.602 119.070 -0.024 0.000 2.535 367 H HA 0.371 4.927 4.556 0.000 0.000 0.232 367 H C -1.205 174.110 175.328 -0.021 0.000 1.405 367 H CA -0.468 55.568 56.048 -0.020 0.000 1.224 367 H CB 1.199 30.950 29.762 -0.018 0.000 1.763 367 H HN -0.090 nan 8.280 nan 0.000 0.529 368 S N 0.000 115.719 115.700 0.032 0.000 2.498 368 S HA 0.000 4.470 4.470 0.000 0.000 0.327 368 S CA 0.000 58.211 58.200 0.019 0.000 1.107 368 S CB 0.000 63.204 63.200 0.006 0.000 0.593 368 S HN 0.000 nan 8.310 nan 0.000 0.517