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 1tnb_1_G 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 0.000 175.808 175.800 0.014 0.000 0.967 55 F CA 0.000 58.004 58.000 0.006 0.000 1.383 55 F CB 0.000 39.002 39.000 0.003 0.000 1.145 56 L N 2.370 123.745 121.223 0.254 0.000 2.515 56 L HA 0.417 4.757 4.340 -0.000 0.000 0.281 56 L C 0.517 177.502 176.870 0.192 0.000 1.131 56 L CA 0.175 55.110 54.840 0.158 0.000 0.905 56 L CB -0.028 42.071 42.059 0.066 0.000 1.246 56 L HN 0.297 nan 8.230 nan 0.000 0.463 57 S N 3.584 119.375 115.700 0.152 0.000 2.584 57 S HA 0.113 4.583 4.470 -0.000 0.000 0.270 57 S C 1.381 176.027 174.600 0.076 0.000 1.346 57 S CA -0.348 57.911 58.200 0.098 0.000 1.018 57 S CB 0.498 63.727 63.200 0.048 0.000 0.899 57 S HN 0.720 nan 8.310 nan 0.000 0.542 58 L N 2.329 123.478 121.223 -0.124 0.000 2.456 58 L HA 0.043 4.383 4.340 -0.000 0.000 0.224 58 L C 2.141 178.744 176.870 -0.445 0.000 1.148 58 L CA 1.639 56.159 54.840 -0.534 0.000 0.825 58 L CB -0.693 41.120 42.059 -0.411 0.000 0.937 58 L HN 0.947 nan 8.230 nan 0.000 0.450 59 D N -1.825 118.472 120.400 -0.172 0.000 2.469 59 D HA 0.100 4.740 4.640 -0.000 0.000 0.213 59 D C 1.063 177.355 176.300 -0.014 0.000 1.135 59 D CA 0.457 54.401 54.000 -0.093 0.000 0.834 59 D CB 0.327 41.094 40.800 -0.055 0.000 1.009 59 D HN 0.160 nan 8.370 nan 0.000 0.507 60 S N 0.751 116.471 115.700 0.033 0.000 2.552 60 S HA 0.174 4.644 4.470 -0.000 0.000 0.289 60 S C -1.375 173.277 174.600 0.087 0.000 1.304 60 S CA -0.473 57.771 58.200 0.073 0.000 1.063 60 S CB 1.481 64.748 63.200 0.111 0.000 0.848 60 S HN 0.066 nan 8.310 nan 0.000 0.499 61 P HA -0.053 nan 4.420 nan 0.000 0.218 61 P C 1.016 178.352 177.300 0.060 0.000 1.148 61 P CA 1.295 64.426 63.100 0.051 0.000 0.822 61 P CB -0.143 31.576 31.700 0.031 0.000 0.784 62 T N -5.282 109.305 114.554 0.056 0.000 3.278 62 T HA 0.065 4.415 4.350 -0.000 0.000 0.251 62 T C 0.162 174.880 174.700 0.030 0.000 1.039 62 T CA -0.589 61.528 62.100 0.029 0.000 0.935 62 T CB -1.356 67.513 68.868 0.001 0.000 1.034 62 T HN -0.017 nan 8.240 nan 0.000 0.575 63 Y N 1.841 122.122 120.300 -0.031 0.000 2.511 63 Y HA 0.424 4.974 4.550 -0.000 0.000 0.332 63 Y C -0.555 175.309 175.900 -0.061 0.000 1.177 63 Y CA -0.372 57.700 58.100 -0.047 0.000 1.422 63 Y CB 0.537 38.980 38.460 -0.029 0.000 1.271 63 Y HN 0.075 nan 8.280 nan 0.000 0.550 64 V N 7.641 127.049 119.914 -0.843 0.000 2.588 64 V HA 0.244 4.363 4.120 -0.000 0.000 0.304 64 V C -0.175 175.430 176.094 -0.816 0.000 1.042 64 V CA -1.306 60.642 62.300 -0.587 0.000 0.877 64 V CB 1.593 33.187 31.823 -0.382 0.000 0.996 64 V HN 0.711 nan 8.190 nan 0.000 0.425 65 L N 3.276 124.266 121.223 -0.389 0.000 2.499 65 L HA 0.070 4.410 4.340 -0.000 0.000 0.281 65 L C 1.185 177.853 176.870 -0.337 0.000 1.234 65 L CA 0.298 55.011 54.840 -0.212 0.000 0.839 65 L CB 0.104 42.155 42.059 -0.013 0.000 1.104 65 L HN 0.709 nan 8.230 nan 0.000 0.500 66 Y N 1.048 121.075 120.300 -0.454 0.000 2.333 66 Y HA -0.196 4.354 4.550 -0.000 0.000 0.290 66 Y C 2.430 177.925 175.900 -0.674 0.000 1.144 66 Y CA 1.155 58.794 58.100 -0.767 0.000 1.228 66 Y CB -0.176 37.502 38.460 -1.303 0.000 0.985 66 Y HN 0.556 nan 8.280 nan 0.000 0.542 67 R N -0.412 119.956 120.500 -0.219 0.000 2.307 67 R HA -0.038 4.302 4.340 -0.000 0.000 0.199 67 R C -0.075 176.229 176.300 0.006 0.000 1.000 67 R CA 1.396 57.507 56.100 0.017 0.000 1.023 67 R CB -0.122 30.285 30.300 0.178 0.000 0.908 67 R HN 0.156 nan 8.270 nan 0.000 0.473 68 D N 0.870 121.226 120.400 -0.073 0.000 2.462 68 D HA 0.120 4.760 4.640 -0.000 0.000 0.221 68 D C -0.381 175.867 176.300 -0.086 0.000 1.173 68 D CA -0.013 53.951 54.000 -0.060 0.000 0.831 68 D CB 0.464 41.220 40.800 -0.075 0.000 1.001 68 D HN 0.181 nan 8.370 nan 0.000 0.499 69 R N 0.428 120.878 120.500 -0.084 0.000 2.295 69 R HA 0.559 4.899 4.340 -0.000 0.000 0.324 69 R C 0.931 177.259 176.300 0.047 0.000 0.968 69 R CA -0.406 55.667 56.100 -0.045 0.000 0.837 69 R CB 1.836 32.102 30.300 -0.057 0.000 1.133 69 R HN -0.121 nan 8.270 nan 0.000 0.450 70 A N 3.449 126.273 122.820 0.006 0.000 1.892 70 A HA -0.249 4.071 4.320 -0.000 0.000 0.218 70 A C 1.498 179.078 177.584 -0.006 0.000 1.188 70 A CA 1.675 53.714 52.037 0.003 0.000 0.631 70 A CB -0.253 18.733 19.000 -0.024 0.000 0.822 70 A HN 0.816 nan 8.150 nan 0.000 0.447 71 E N -1.541 118.631 120.200 -0.047 0.000 2.333 71 E HA -0.216 4.134 4.350 -0.000 0.000 0.200 71 E C 0.855 177.246 176.600 -0.348 0.000 1.010 71 E CA 1.297 57.574 56.400 -0.205 0.000 0.841 71 E CB -0.304 29.231 29.700 -0.275 0.000 0.757 71 E HN 0.915 nan 8.360 nan 0.000 0.508 72 W N -0.491 120.805 121.300 -0.007 0.000 2.991 72 W HA 0.539 5.199 4.660 -0.000 0.000 0.391 72 W C 1.679 178.267 176.519 0.116 0.000 1.054 72 W CA -0.100 57.284 57.345 0.065 0.000 1.856 72 W CB 0.176 29.631 29.460 -0.008 0.000 1.132 72 W HN 0.050 nan 8.180 nan 0.000 0.601 73 A N 1.147 124.081 122.820 0.191 0.000 1.940 73 A HA -0.257 4.063 4.320 -0.000 0.000 0.219 73 A C 1.916 179.587 177.584 0.144 0.000 1.176 73 A CA 2.301 54.430 52.037 0.153 0.000 0.631 73 A CB -0.589 18.456 19.000 0.076 0.000 0.814 73 A HN 0.364 nan 8.150 nan 0.000 0.446 74 D N -0.718 119.746 120.400 0.108 0.000 2.317 74 D HA -0.024 4.616 4.640 -0.000 0.000 0.211 74 D C 0.570 176.938 176.300 0.114 0.000 0.966 74 D CA 0.269 54.317 54.000 0.080 0.000 0.876 74 D CB -0.265 40.553 40.800 0.030 0.000 0.927 74 D HN 0.287 nan 8.370 nan 0.000 0.519 75 I N 1.936 122.634 120.570 0.213 0.000 2.365 75 I HA 0.139 4.309 4.170 -0.000 0.000 0.291 75 I C 0.052 176.254 176.117 0.142 0.000 1.004 75 I CA -0.520 60.914 61.300 0.224 0.000 1.311 75 I CB 1.247 39.511 38.000 0.440 0.000 1.401 75 I HN -0.190 nan 8.210 nan 0.000 0.491 76 D N 8.401 128.803 120.400 0.004 0.000 2.317 76 D HA 0.258 4.898 4.640 -0.000 0.000 0.234 76 D C -2.050 174.092 176.300 -0.264 0.000 1.112 76 D CA -1.005 52.944 54.000 -0.085 0.000 0.840 76 D CB 1.424 42.194 40.800 -0.050 0.000 1.078 76 D HN 0.261 nan 8.370 nan 0.000 0.486 77 P HA -0.010 nan 4.420 nan 0.000 0.266 77 P C -0.400 176.719 177.300 -0.303 0.000 1.195 77 P CA -0.234 62.470 63.100 -0.660 0.000 0.768 77 P CB 0.997 32.283 31.700 -0.690 0.000 0.838 78 V N 5.576 125.337 119.914 -0.254 0.000 2.357 78 V HA 0.316 4.436 4.120 -0.000 0.000 0.284 78 V C -1.689 174.349 176.094 -0.094 0.000 1.018 78 V CA -1.876 60.338 62.300 -0.143 0.000 0.841 78 V CB 1.385 33.128 31.823 -0.133 0.000 0.991 78 V HN 0.607 nan 8.190 nan 0.000 0.437 79 P HA 0.260 nan 4.420 nan 0.000 0.278 79 P C -1.179 176.117 177.300 -0.005 0.000 1.258 79 P CA -0.628 62.461 63.100 -0.019 0.000 0.811 79 P CB 1.361 33.056 31.700 -0.008 0.000 1.063 80 Q N 1.852 121.661 119.800 0.015 0.000 2.230 80 Q HA 0.348 4.688 4.340 -0.000 0.000 0.253 80 Q C -1.131 174.883 176.000 0.023 0.000 0.919 80 Q CA -0.533 55.282 55.803 0.020 0.000 0.908 80 Q CB 0.428 29.184 28.738 0.031 0.000 1.245 80 Q HN 0.415 nan 8.270 nan 0.000 0.437 81 N N 1.868 120.579 118.700 0.018 0.000 2.558 81 N HA 0.186 4.926 4.740 -0.000 0.000 0.285 81 N C -1.448 174.071 175.510 0.015 0.000 1.112 81 N CA -0.651 52.409 53.050 0.017 0.000 0.857 81 N CB 1.456 39.949 38.487 0.010 0.000 1.376 81 N HN 0.479 nan 8.380 nan 0.000 0.526 82 D N 1.649 122.060 120.400 0.017 0.000 2.352 82 D HA 0.182 4.822 4.640 -0.000 0.000 0.236 82 D C 0.868 177.173 176.300 0.009 0.000 1.148 82 D CA 0.586 54.594 54.000 0.013 0.000 0.844 82 D CB -0.161 40.646 40.800 0.013 0.000 0.933 82 D HN 0.864 nan 8.370 nan 0.000 0.507 83 G N 2.613 111.417 108.800 0.008 0.000 2.750 83 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.228 83 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.228 83 G C -1.264 173.639 174.900 0.004 0.000 1.367 83 G CA -0.328 44.776 45.100 0.005 0.000 0.871 83 G HN 0.040 nan 8.290 nan 0.000 0.560 84 P HA 0.004 nan 4.420 nan 0.000 0.216 84 P C 0.802 178.102 177.300 -0.000 0.000 1.153 84 P CA 1.834 64.934 63.100 0.001 0.000 0.858 84 P CB 0.005 31.706 31.700 0.001 0.000 0.789 85 S N 1.486 117.186 115.700 -0.001 0.000 2.269 85 S HA 0.317 4.787 4.470 -0.000 0.000 0.194 85 S C -2.337 172.260 174.600 -0.004 0.000 1.547 85 S CA -0.944 57.254 58.200 -0.003 0.000 1.186 85 S CB 0.788 63.986 63.200 -0.003 0.000 1.069 85 S HN 0.181 nan 8.310 nan 0.000 0.473 86 P HA 0.215 nan 4.420 nan 0.000 0.268 86 P C -0.712 176.581 177.300 -0.011 0.000 1.204 86 P CA -0.218 62.879 63.100 -0.006 0.000 0.768 86 P CB 0.749 32.446 31.700 -0.006 0.000 0.842 87 V N 3.295 123.204 119.914 -0.010 0.000 2.483 87 V HA 0.099 4.219 4.120 -0.000 0.000 0.295 87 V C 0.685 176.768 176.094 -0.018 0.000 1.035 87 V CA -0.800 61.492 62.300 -0.013 0.000 0.896 87 V CB 1.549 33.368 31.823 -0.008 0.000 0.986 87 V HN 0.473 nan 8.190 nan 0.000 0.447 88 V N 2.742 122.640 119.914 -0.026 0.000 5.691 88 V HA -0.230 3.890 4.120 -0.000 0.000 0.288 88 V C 0.510 176.575 176.094 -0.049 0.000 0.615 88 V CA 0.992 63.271 62.300 -0.036 0.000 0.619 88 V CB -1.753 30.055 31.823 -0.025 0.000 0.296 88 V HN 1.066 nan 8.190 nan 0.000 0.834 89 Q N 0.769 120.533 119.800 -0.060 0.000 2.279 89 Q HA 0.583 4.923 4.340 -0.000 0.000 0.256 89 Q C -0.085 175.821 176.000 -0.156 0.000 0.937 89 Q CA -0.494 55.261 55.803 -0.080 0.000 0.933 89 Q CB 1.024 29.726 28.738 -0.060 0.000 1.189 89 Q HN 0.756 nan 8.270 nan 0.000 0.417 90 I N 5.094 125.516 120.570 -0.247 0.000 2.353 90 I HA 0.196 4.366 4.170 -0.000 0.000 0.293 90 I C -0.017 175.690 176.117 -0.682 0.000 0.992 90 I CA -1.016 59.997 61.300 -0.478 0.000 1.268 90 I CB 0.951 38.570 38.000 -0.635 0.000 1.387 90 I HN 0.556 nan 8.210 nan 0.000 0.478 91 I N 4.362 124.599 120.570 -0.555 0.000 2.395 91 I HA 0.353 4.523 4.170 -0.000 0.000 0.289 91 I C -0.999 174.760 176.117 -0.596 0.000 1.023 91 I CA -0.019 61.024 61.300 -0.429 0.000 1.350 91 I CB -0.012 37.856 38.000 -0.220 0.000 1.409 91 I HN 0.275 nan 8.210 nan 0.000 0.507 92 Y N 3.256 123.459 120.300 -0.162 0.000 2.468 92 Y HA 0.592 5.141 4.550 -0.000 0.000 0.342 92 Y C 0.905 176.779 175.900 -0.043 0.000 1.021 92 Y CA -0.841 57.139 58.100 -0.199 0.000 1.079 92 Y CB 2.007 40.341 38.460 -0.210 0.000 1.226 92 Y HN 0.826 nan 8.280 nan 0.000 0.460 93 S N 0.593 116.411 115.700 0.196 0.000 2.617 93 S HA 0.080 4.550 4.470 -0.000 0.000 0.259 93 S C 0.923 175.648 174.600 0.210 0.000 1.301 93 S CA -0.627 57.677 58.200 0.173 0.000 0.984 93 S CB 0.926 64.229 63.200 0.172 0.000 0.954 93 S HN 0.740 nan 8.310 nan 0.000 0.572 94 E N 1.362 121.657 120.200 0.158 0.000 2.058 94 E HA -0.145 4.204 4.350 -0.000 0.000 0.194 94 E C 1.983 178.694 176.600 0.185 0.000 0.997 94 E CA 1.529 58.021 56.400 0.153 0.000 0.801 94 E CB -0.427 29.345 29.700 0.120 0.000 0.746 94 E HN 0.706 nan 8.360 nan 0.000 0.450 95 K N -0.069 120.444 120.400 0.188 0.000 2.009 95 K HA -0.158 4.162 4.320 -0.000 0.000 0.210 95 K C 2.178 178.890 176.600 0.186 0.000 1.049 95 K CA 1.394 57.797 56.287 0.193 0.000 0.929 95 K CB -0.436 32.130 32.500 0.111 0.000 0.714 95 K HN 0.037 nan 8.250 nan 0.000 0.440 96 F N 1.846 121.846 119.950 0.083 0.000 2.046 96 F HA -0.257 4.269 4.527 -0.000 0.000 0.297 96 F C 2.755 178.583 175.800 0.047 0.000 1.123 96 F CA 1.526 59.570 58.000 0.072 0.000 1.199 96 F CB -0.053 39.011 39.000 0.106 0.000 0.972 96 F HN -0.086 nan 8.300 nan 0.000 0.474 97 R N 0.250 120.970 120.500 0.366 0.000 2.127 97 R HA -0.233 4.107 4.340 -0.000 0.000 0.238 97 R C 1.866 178.265 176.300 0.164 0.000 1.134 97 R CA 2.111 58.340 56.100 0.216 0.000 0.975 97 R CB -0.671 29.740 30.300 0.185 0.000 0.865 97 R HN 0.448 nan 8.270 nan 0.000 0.447 98 D N -0.703 119.794 120.400 0.161 0.000 2.078 98 D HA -0.139 4.501 4.640 -0.000 0.000 0.193 98 D C 1.877 178.211 176.300 0.057 0.000 0.990 98 D CA 1.620 55.714 54.000 0.156 0.000 0.827 98 D CB 0.105 41.007 40.800 0.169 0.000 0.975 98 D HN 0.040 nan 8.370 nan 0.000 0.451 99 V N -0.163 119.699 119.914 -0.087 0.000 2.282 99 V HA -0.281 3.839 4.120 -0.000 0.000 0.249 99 V C 2.031 177.857 176.094 -0.447 0.000 1.057 99 V CA 1.763 63.802 62.300 -0.436 0.000 1.032 99 V CB -0.781 30.757 31.823 -0.475 0.000 0.645 99 V HN 0.352 nan 8.190 nan 0.000 0.447 100 Y N 0.020 120.198 120.300 -0.203 0.000 2.373 100 Y HA -0.115 4.434 4.550 -0.000 0.000 0.293 100 Y C 2.401 178.279 175.900 -0.038 0.000 1.129 100 Y CA 1.288 59.324 58.100 -0.107 0.000 1.226 100 Y CB -0.219 38.160 38.460 -0.135 0.000 1.000 100 Y HN 0.304 nan 8.280 nan 0.000 0.549 101 D N -1.292 119.143 120.400 0.058 0.000 2.178 101 D HA -0.175 4.465 4.640 -0.000 0.000 0.202 101 D C 1.542 177.725 176.300 -0.196 0.000 0.974 101 D CA 1.366 55.343 54.000 -0.038 0.000 0.841 101 D CB -0.246 40.535 40.800 -0.032 0.000 0.953 101 D HN 0.359 nan 8.370 nan 0.000 0.478 102 Y N -0.666 119.508 120.300 -0.210 0.000 2.365 102 Y HA -0.028 4.522 4.550 -0.000 0.000 0.293 102 Y C 1.989 177.724 175.900 -0.276 0.000 1.119 102 Y CA 0.201 58.130 58.100 -0.286 0.000 1.203 102 Y CB -0.312 37.804 38.460 -0.572 0.000 1.026 102 Y HN -0.097 nan 8.280 nan 0.000 0.549 103 F N 1.179 120.937 119.950 -0.320 0.000 2.102 103 F HA -0.203 4.324 4.527 -0.000 0.000 0.298 103 F C 2.205 177.861 175.800 -0.241 0.000 1.105 103 F CA 1.585 59.382 58.000 -0.337 0.000 1.239 103 F CB -0.375 38.321 39.000 -0.507 0.000 0.991 103 F HN -0.169 nan 8.300 nan 0.000 0.474 104 R N 0.376 120.714 120.500 -0.271 0.000 2.091 104 R HA -0.178 4.162 4.340 -0.000 0.000 0.238 104 R C 2.460 178.555 176.300 -0.342 0.000 1.136 104 R CA 1.344 57.255 56.100 -0.314 0.000 0.959 104 R CB -1.074 29.159 30.300 -0.112 0.000 0.856 104 R HN 0.431 nan 8.270 nan 0.000 0.437 105 A N 0.903 123.561 122.820 -0.271 0.000 1.851 105 A HA -0.142 4.178 4.320 -0.000 0.000 0.216 105 A C 2.433 179.905 177.584 -0.188 0.000 1.195 105 A CA 1.739 53.651 52.037 -0.207 0.000 0.622 105 A CB -0.746 18.130 19.000 -0.206 0.000 0.831 105 A HN 0.120 nan 8.150 nan 0.000 0.444 106 V N 0.230 120.038 119.914 -0.178 0.000 2.287 106 V HA -0.240 3.880 4.120 -0.000 0.000 0.248 106 V C 2.500 178.367 176.094 -0.378 0.000 1.053 106 V CA 1.780 64.004 62.300 -0.126 0.000 1.027 106 V CB -0.850 30.987 31.823 0.024 0.000 0.646 106 V HN 0.578 nan 8.190 nan 0.000 0.447 107 L N 0.265 121.020 121.223 -0.780 0.000 1.989 107 L HA -0.258 4.082 4.340 -0.000 0.000 0.211 107 L C 2.642 179.223 176.870 -0.482 0.000 1.071 107 L CA 2.674 56.917 54.840 -0.995 0.000 0.749 107 L CB -0.883 40.417 42.059 -1.265 0.000 0.890 107 L HN 0.541 nan 8.230 nan 0.000 0.431 108 Q N -0.038 119.553 119.800 -0.347 0.000 2.234 108 Q HA -0.210 4.130 4.340 -0.000 0.000 0.206 108 Q C 1.596 177.525 176.000 -0.118 0.000 0.980 108 Q CA 1.551 57.240 55.803 -0.189 0.000 0.869 108 Q CB 0.055 28.701 28.738 -0.153 0.000 0.912 108 Q HN 0.489 nan 8.270 nan 0.000 0.436 109 R N 0.095 120.527 120.500 -0.113 0.000 2.393 109 R HA 0.058 4.398 4.340 -0.000 0.000 0.244 109 R C -0.149 176.151 176.300 0.001 0.000 0.920 109 R CA 0.433 56.508 56.100 -0.041 0.000 1.076 109 R CB 0.230 30.517 30.300 -0.020 0.000 1.119 109 R HN 0.173 nan 8.270 nan 0.000 0.524 110 D N 3.042 123.435 120.400 -0.013 0.000 2.702 110 D HA -0.210 4.430 4.640 -0.000 0.000 0.233 110 D C -0.417 175.999 176.300 0.195 0.000 1.164 110 D CA 0.833 54.908 54.000 0.125 0.000 0.638 110 D CB -0.773 40.096 40.800 0.114 0.000 1.041 110 D HN 0.472 nan 8.370 nan 0.000 0.422 111 E N 0.680 120.998 120.200 0.197 0.000 2.159 111 E HA -0.005 4.345 4.350 -0.000 0.000 0.272 111 E C 0.218 176.964 176.600 0.243 0.000 1.138 111 E CA -0.434 56.076 56.400 0.184 0.000 0.915 111 E CB 0.382 30.171 29.700 0.147 0.000 1.028 111 E HN 0.057 nan 8.360 nan 0.000 0.423 112 R N 3.146 123.719 120.500 0.122 0.000 4.779 112 R HA 0.077 4.417 4.340 -0.000 0.000 0.217 112 R C 0.027 176.338 176.300 0.018 0.000 1.934 112 R CA -0.053 56.066 56.100 0.032 0.000 1.623 112 R CB -0.917 29.375 30.300 -0.014 0.000 1.364 112 R HN 0.436 nan 8.270 nan 0.000 0.799 113 S N -1.225 114.515 115.700 0.067 0.000 2.707 113 S HA 0.254 4.724 4.470 -0.000 0.000 0.276 113 S C 0.980 175.619 174.600 0.066 0.000 1.179 113 S CA -0.797 57.427 58.200 0.040 0.000 0.992 113 S CB 2.163 65.375 63.200 0.021 0.000 1.030 113 S HN 0.156 nan 8.310 nan 0.000 0.554 114 E N 0.797 121.021 120.200 0.039 0.000 2.216 114 E HA -0.078 4.272 4.350 -0.000 0.000 0.192 114 E C 2.201 178.904 176.600 0.171 0.000 0.988 114 E CA 0.707 57.156 56.400 0.082 0.000 0.834 114 E CB -0.137 29.581 29.700 0.029 0.000 0.772 114 E HN 0.821 nan 8.360 nan 0.000 0.479 115 R N 0.001 120.562 120.500 0.102 0.000 2.115 115 R HA 0.113 4.453 4.340 -0.000 0.000 0.226 115 R C 2.213 178.785 176.300 0.452 0.000 1.100 115 R CA 1.174 57.377 56.100 0.172 0.000 0.980 115 R CB -0.450 29.686 30.300 -0.273 0.000 0.875 115 R HN -0.009 nan 8.270 nan 0.000 0.445 116 A N 1.429 124.482 122.820 0.389 0.000 1.873 116 A HA -0.143 4.177 4.320 -0.000 0.000 0.215 116 A C 2.012 179.821 177.584 0.374 0.000 1.186 116 A CA 1.130 53.462 52.037 0.493 0.000 0.616 116 A CB -0.754 18.525 19.000 0.465 0.000 0.823 116 A HN 0.445 nan 8.150 nan 0.000 0.442 117 F N 1.008 121.034 119.950 0.126 0.000 2.120 117 F HA -0.209 4.318 4.527 -0.000 0.000 0.300 117 F C 2.080 177.892 175.800 0.020 0.000 1.095 117 F CA 2.260 60.273 58.000 0.023 0.000 1.249 117 F CB -0.190 38.789 39.000 -0.034 0.000 0.995 117 F HN 0.164 nan 8.300 nan 0.000 0.480 118 K N -0.369 120.081 120.400 0.082 0.000 2.148 118 K HA -0.135 4.185 4.320 -0.000 0.000 0.204 118 K C 1.909 178.500 176.600 -0.014 0.000 1.050 118 K CA 1.246 57.518 56.287 -0.025 0.000 0.942 118 K CB -0.480 32.120 32.500 0.167 0.000 0.724 118 K HN 0.270 nan 8.250 nan 0.000 0.446 119 L N 1.651 122.946 121.223 0.120 0.000 2.083 119 L HA -0.167 4.173 4.340 -0.000 0.000 0.209 119 L C 2.295 179.043 176.870 -0.204 0.000 1.083 119 L CA 2.154 56.979 54.840 -0.025 0.000 0.752 119 L CB -1.077 40.961 42.059 -0.036 0.000 0.899 119 L HN 0.316 nan 8.230 nan 0.000 0.433 120 T N -2.968 111.478 114.554 -0.181 0.000 2.833 120 T HA -0.270 4.079 4.350 -0.000 0.000 0.269 120 T C 2.111 176.535 174.700 -0.462 0.000 1.054 120 T CA 1.370 63.272 62.100 -0.329 0.000 1.135 120 T CB -0.606 68.103 68.868 -0.264 0.000 0.869 120 T HN 0.426 nan 8.240 nan 0.000 0.466 121 R N 0.990 121.220 120.500 -0.451 0.000 2.105 121 R HA -0.131 4.209 4.340 -0.000 0.000 0.239 121 R C 1.772 177.907 176.300 -0.276 0.000 1.135 121 R CA 1.897 57.758 56.100 -0.399 0.000 0.967 121 R CB -0.340 29.712 30.300 -0.414 0.000 0.861 121 R HN 0.408 nan 8.270 nan 0.000 0.442 122 D N -0.179 120.066 120.400 -0.258 0.000 2.162 122 D HA -0.041 4.599 4.640 -0.000 0.000 0.203 122 D C 1.668 177.740 176.300 -0.380 0.000 0.967 122 D CA 1.281 55.142 54.000 -0.231 0.000 0.840 122 D CB -0.155 40.574 40.800 -0.118 0.000 0.972 122 D HN 0.308 nan 8.370 nan 0.000 0.482 123 A N 0.699 123.186 122.820 -0.556 0.000 1.933 123 A HA -0.118 4.202 4.320 -0.000 0.000 0.218 123 A C 2.322 179.640 177.584 -0.443 0.000 1.175 123 A CA 0.825 52.400 52.037 -0.770 0.000 0.628 123 A CB -0.658 17.631 19.000 -1.184 0.000 0.814 123 A HN 0.193 nan 8.150 nan 0.000 0.444 124 I N -0.794 119.503 120.570 -0.456 0.000 2.315 124 I HA -0.215 3.955 4.170 -0.000 0.000 0.248 124 I C 2.549 178.559 176.117 -0.179 0.000 1.117 124 I CA 1.581 62.650 61.300 -0.384 0.000 1.404 124 I CB -0.259 37.393 38.000 -0.580 0.000 1.071 124 I HN 0.521 nan 8.210 nan 0.000 0.419 125 E N 1.271 121.369 120.200 -0.170 0.000 2.106 125 E HA -0.193 4.157 4.350 -0.000 0.000 0.192 125 E C 2.351 178.897 176.600 -0.089 0.000 0.984 125 E CA 0.941 57.282 56.400 -0.098 0.000 0.806 125 E CB 0.091 29.733 29.700 -0.097 0.000 0.750 125 E HN 0.473 nan 8.360 nan 0.000 0.458 126 L N 0.098 121.217 121.223 -0.173 0.000 2.156 126 L HA -0.067 4.273 4.340 -0.000 0.000 0.208 126 L C 0.833 177.728 176.870 0.041 0.000 1.095 126 L CA 0.634 55.353 54.840 -0.201 0.000 0.770 126 L CB 0.003 41.625 42.059 -0.729 0.000 0.914 126 L HN 0.108 nan 8.230 nan 0.000 0.439 127 N N -0.891 117.829 118.700 0.033 0.000 2.969 127 N HA 0.177 4.917 4.740 -0.000 0.000 0.230 127 N C 0.007 175.574 175.510 0.094 0.000 1.397 127 N CA 0.205 53.326 53.050 0.118 0.000 0.762 127 N CB 0.962 39.550 38.487 0.168 0.000 1.495 127 N HN 0.011 nan 8.380 nan 0.000 0.583 128 A N 1.811 124.713 122.820 0.137 0.000 2.248 128 A HA 0.284 4.604 4.320 -0.000 0.000 0.210 128 A C 1.652 179.486 177.584 0.417 0.000 1.174 128 A CA 1.183 53.399 52.037 0.299 0.000 0.750 128 A CB -0.279 18.898 19.000 0.295 0.000 0.780 128 A HN 0.685 nan 8.150 nan 0.000 0.478 129 A N -0.392 122.584 122.820 0.259 0.000 2.275 129 A HA 0.105 4.425 4.320 -0.000 0.000 0.212 129 A C 0.979 178.725 177.584 0.271 0.000 1.201 129 A CA -0.167 52.024 52.037 0.258 0.000 0.843 129 A CB -0.276 18.838 19.000 0.190 0.000 0.873 129 A HN 0.400 nan 8.150 nan 0.000 0.492 130 N N 1.048 119.873 118.700 0.208 0.000 2.421 130 N HA 0.059 4.799 4.740 -0.000 0.000 0.260 130 N C 0.780 176.408 175.510 0.196 0.000 1.173 130 N CA -0.175 52.920 53.050 0.075 0.000 0.960 130 N CB 0.166 38.629 38.487 -0.041 0.000 1.273 130 N HN 0.530 nan 8.380 nan 0.000 0.497 131 Y N 2.120 122.589 120.300 0.283 0.000 2.315 131 Y HA -0.102 4.448 4.550 -0.000 0.000 0.288 131 Y C 1.782 177.898 175.900 0.361 0.000 1.154 131 Y CA 1.005 59.307 58.100 0.336 0.000 1.229 131 Y CB -0.878 37.703 38.460 0.200 0.000 0.980 131 Y HN 0.216 nan 8.280 nan 0.000 0.540 132 T N 0.498 115.007 114.554 -0.074 0.000 2.777 132 T HA -0.134 4.216 4.350 -0.000 0.000 0.266 132 T C 2.071 176.980 174.700 0.349 0.000 1.040 132 T CA 1.606 63.818 62.100 0.187 0.000 1.141 132 T CB -0.651 68.243 68.868 0.043 0.000 0.868 132 T HN 0.286 nan 8.240 nan 0.000 0.444 133 V N -0.024 119.965 119.914 0.124 0.000 2.287 133 V HA -0.201 3.919 4.120 -0.000 0.000 0.248 133 V C 2.084 178.215 176.094 0.062 0.000 1.053 133 V CA 1.553 63.810 62.300 -0.072 0.000 1.027 133 V CB -0.716 30.766 31.823 -0.568 0.000 0.646 133 V HN 0.609 nan 8.190 nan 0.000 0.447 134 W N -0.611 120.773 121.300 0.140 0.000 2.363 134 W HA -0.180 4.480 4.660 -0.000 0.000 0.296 134 W C 2.653 179.348 176.519 0.293 0.000 1.212 134 W CA 1.695 59.119 57.345 0.132 0.000 1.260 134 W CB -0.551 28.976 29.460 0.111 0.000 1.131 134 W HN 0.390 nan 8.180 nan 0.000 0.530 135 H N -0.909 118.469 119.070 0.514 0.000 2.293 135 H HA -0.262 4.294 4.556 -0.000 0.000 0.300 135 H C 1.966 177.558 175.328 0.440 0.000 1.082 135 H CA 2.144 58.468 56.048 0.459 0.000 1.308 135 H CB -1.032 28.985 29.762 0.426 0.000 1.375 135 H HN 0.093 nan 8.280 nan 0.000 0.495 136 F N 1.438 121.460 119.950 0.120 0.000 2.126 136 F HA -0.137 4.390 4.527 -0.000 0.000 0.299 136 F C 2.825 178.695 175.800 0.117 0.000 1.096 136 F CA 1.907 59.932 58.000 0.042 0.000 1.255 136 F CB -0.459 38.661 39.000 0.200 0.000 0.997 136 F HN 0.136 nan 8.300 nan 0.000 0.479 137 R N 0.182 120.789 120.500 0.179 0.000 2.096 137 R HA -0.155 4.185 4.340 -0.000 0.000 0.235 137 R C 2.455 178.896 176.300 0.235 0.000 1.127 137 R CA 1.498 57.675 56.100 0.128 0.000 0.968 137 R CB -0.235 30.102 30.300 0.061 0.000 0.861 137 R HN 0.253 nan 8.270 nan 0.000 0.440 138 R N -0.271 120.420 120.500 0.318 0.000 2.092 138 R HA -0.071 4.269 4.340 -0.000 0.000 0.231 138 R C 2.272 178.735 176.300 0.271 0.000 1.119 138 R CA 1.375 57.732 56.100 0.428 0.000 0.970 138 R CB -0.180 30.404 30.300 0.473 0.000 0.864 138 R HN 0.107 nan 8.270 nan 0.000 0.440 139 V N 1.637 121.565 119.914 0.022 0.000 2.287 139 V HA -0.260 3.860 4.120 -0.000 0.000 0.248 139 V C 2.314 178.329 176.094 -0.131 0.000 1.053 139 V CA 1.727 63.975 62.300 -0.088 0.000 1.027 139 V CB -0.423 31.267 31.823 -0.222 0.000 0.646 139 V HN 0.300 nan 8.190 nan 0.000 0.447 140 L N -0.918 120.168 121.223 -0.227 0.000 2.046 140 L HA -0.175 4.165 4.340 -0.000 0.000 0.208 140 L C 2.460 179.254 176.870 -0.126 0.000 1.077 140 L CA 1.371 56.094 54.840 -0.195 0.000 0.747 140 L CB -0.625 41.355 42.059 -0.132 0.000 0.896 140 L HN 0.292 nan 8.230 nan 0.000 0.432 141 L N -0.296 120.939 121.223 0.021 0.000 2.051 141 L HA -0.275 4.065 4.340 -0.000 0.000 0.214 141 L C 2.940 179.758 176.870 -0.088 0.000 1.076 141 L CA 1.583 56.431 54.840 0.015 0.000 0.758 141 L CB -0.444 41.810 42.059 0.326 0.000 0.890 141 L HN 0.306 nan 8.230 nan 0.000 0.433 142 R N -1.069 119.372 120.500 -0.098 0.000 2.052 142 R HA -0.051 4.289 4.340 -0.000 0.000 0.226 142 R C 2.444 178.646 176.300 -0.163 0.000 1.145 142 R CA 1.343 57.322 56.100 -0.201 0.000 0.952 142 R CB -0.633 29.530 30.300 -0.229 0.000 0.847 142 R HN 0.171 nan 8.270 nan 0.000 0.431 143 S N 1.826 117.445 115.700 -0.134 0.000 2.369 143 S HA -0.131 4.339 4.470 -0.000 0.000 0.225 143 S C 1.852 176.372 174.600 -0.133 0.000 1.043 143 S CA 1.428 59.557 58.200 -0.118 0.000 1.074 143 S CB -0.331 62.803 63.200 -0.109 0.000 0.962 143 S HN 0.241 nan 8.310 nan 0.000 0.433 144 L N 1.162 122.280 121.223 -0.174 0.000 2.650 144 L HA 0.109 4.449 4.340 -0.000 0.000 0.235 144 L C 0.345 177.099 176.870 -0.195 0.000 1.149 144 L CA 0.188 54.910 54.840 -0.196 0.000 0.887 144 L CB -0.814 41.073 42.059 -0.288 0.000 1.021 144 L HN 0.358 nan 8.230 nan 0.000 0.441 145 Q N 0.918 120.613 119.800 -0.175 0.000 2.423 145 Q HA -0.179 4.161 4.340 -0.000 0.000 0.332 145 Q C -0.136 175.771 176.000 -0.156 0.000 1.355 145 Q CA 0.647 56.358 55.803 -0.154 0.000 0.947 145 Q CB -0.766 27.899 28.738 -0.121 0.000 1.189 145 Q HN 0.369 nan 8.270 nan 0.000 0.418 146 K N 1.035 121.317 120.400 -0.198 0.000 2.276 146 K HA 0.057 4.377 4.320 -0.000 0.000 0.259 146 K C 0.073 176.620 176.600 -0.088 0.000 1.001 146 K CA -0.266 55.899 56.287 -0.203 0.000 0.927 146 K CB 0.419 32.711 32.500 -0.347 0.000 0.969 146 K HN 0.177 nan 8.250 nan 0.000 0.490 147 D N 2.161 122.525 120.400 -0.061 0.000 2.342 147 D HA 0.003 4.643 4.640 -0.000 0.000 0.260 147 D C 1.087 177.408 176.300 0.035 0.000 1.278 147 D CA 0.135 54.128 54.000 -0.012 0.000 0.910 147 D CB 0.225 41.018 40.800 -0.012 0.000 1.079 147 D HN 0.337 nan 8.370 nan 0.000 0.496 148 L N 2.803 124.063 121.223 0.061 0.000 2.131 148 L HA -0.156 4.184 4.340 -0.000 0.000 0.210 148 L C 2.082 179.001 176.870 0.082 0.000 1.092 148 L CA 0.768 55.676 54.840 0.114 0.000 0.759 148 L CB -0.275 41.882 42.059 0.162 0.000 0.903 148 L HN 0.481 nan 8.230 nan 0.000 0.435 149 Q N 0.141 119.971 119.800 0.050 0.000 2.226 149 Q HA -0.221 4.119 4.340 -0.000 0.000 0.204 149 Q C 1.941 177.961 176.000 0.033 0.000 0.975 149 Q CA 1.304 57.124 55.803 0.029 0.000 0.866 149 Q CB 0.058 28.806 28.738 0.016 0.000 0.915 149 Q HN 0.269 nan 8.270 nan 0.000 0.440 150 E N -0.021 120.207 120.200 0.047 0.000 2.046 150 E HA -0.165 4.185 4.350 -0.000 0.000 0.190 150 E C 1.615 178.277 176.600 0.104 0.000 0.982 150 E CA 1.250 57.684 56.400 0.056 0.000 0.800 150 E CB -0.157 29.569 29.700 0.044 0.000 0.756 150 E HN 0.314 nan 8.360 nan 0.000 0.449 151 E N -0.517 119.769 120.200 0.143 0.000 2.160 151 E HA -0.160 4.190 4.350 -0.000 0.000 0.195 151 E C 1.802 178.514 176.600 0.187 0.000 0.991 151 E CA 1.180 57.724 56.400 0.240 0.000 0.810 151 E CB -0.149 29.719 29.700 0.279 0.000 0.742 151 E HN 0.205 nan 8.360 nan 0.000 0.466 152 M N 0.647 120.289 119.600 0.069 0.000 2.149 152 M HA -0.138 4.342 4.480 -0.000 0.000 0.261 152 M C 1.563 177.823 176.300 -0.065 0.000 1.064 152 M CA 1.267 56.544 55.300 -0.037 0.000 1.102 152 M CB -1.056 31.507 32.600 -0.062 0.000 1.369 152 M HN 0.184 nan 8.290 nan 0.000 0.408 153 N N -0.444 118.258 118.700 0.002 0.000 2.142 153 N HA -0.185 4.555 4.740 -0.000 0.000 0.186 153 N C 1.725 177.258 175.510 0.039 0.000 1.023 153 N CA 1.118 54.166 53.050 -0.002 0.000 0.852 153 N CB -0.786 37.719 38.487 0.029 0.000 0.998 153 N HN 0.364 nan 8.380 nan 0.000 0.424 154 Y N 1.792 122.079 120.300 -0.022 0.000 2.070 154 Y HA -0.173 4.377 4.550 -0.000 0.000 0.280 154 Y C 2.357 178.252 175.900 -0.009 0.000 1.148 154 Y CA 1.164 59.264 58.100 -0.000 0.000 1.125 154 Y CB -0.785 37.703 38.460 0.046 0.000 0.975 154 Y HN -0.073 nan 8.280 nan 0.000 0.492 155 I N 0.433 120.921 120.570 -0.136 0.000 2.361 155 I HA -0.288 3.881 4.170 -0.000 0.000 0.251 155 I C 2.293 178.183 176.117 -0.378 0.000 1.133 155 I CA 1.264 62.386 61.300 -0.297 0.000 1.413 155 I CB -0.668 37.250 38.000 -0.135 0.000 1.073 155 I HN 0.389 nan 8.210 nan 0.000 0.424 156 I N 0.124 120.479 120.570 -0.358 0.000 2.208 156 I HA -0.331 3.839 4.170 -0.000 0.000 0.245 156 I C 2.532 178.547 176.117 -0.169 0.000 1.097 156 I CA 1.386 62.440 61.300 -0.410 0.000 1.363 156 I CB -0.707 37.075 38.000 -0.365 0.000 1.051 156 I HN 0.289 nan 8.210 nan 0.000 0.413 157 A N 1.220 123.949 122.820 -0.152 0.000 1.873 157 A HA -0.148 4.172 4.320 -0.000 0.000 0.215 157 A C 2.236 179.732 177.584 -0.147 0.000 1.186 157 A CA 1.132 53.109 52.037 -0.101 0.000 0.616 157 A CB -0.547 18.413 19.000 -0.067 0.000 0.823 157 A HN 0.261 nan 8.150 nan 0.000 0.442 158 I N 0.238 120.652 120.570 -0.260 0.000 2.151 158 I HA -0.278 3.892 4.170 -0.000 0.000 0.243 158 I C 2.466 178.447 176.117 -0.226 0.000 1.080 158 I CA 1.608 62.754 61.300 -0.257 0.000 1.339 158 I CB -1.213 36.577 38.000 -0.351 0.000 1.039 158 I HN 0.317 nan 8.210 nan 0.000 0.409 159 I N 0.630 121.020 120.570 -0.300 0.000 2.286 159 I HA -0.280 3.890 4.170 -0.000 0.000 0.248 159 I C 2.443 178.438 176.117 -0.203 0.000 1.115 159 I CA 1.282 62.361 61.300 -0.368 0.000 1.392 159 I CB -0.372 37.296 38.000 -0.553 0.000 1.065 159 I HN 0.294 nan 8.210 nan 0.000 0.418 160 E N 0.433 120.574 120.200 -0.098 0.000 2.118 160 E HA -0.293 4.057 4.350 -0.000 0.000 0.195 160 E C 2.043 178.608 176.600 -0.057 0.000 0.992 160 E CA 1.378 57.743 56.400 -0.058 0.000 0.804 160 E CB -0.106 29.585 29.700 -0.014 0.000 0.741 160 E HN 0.516 nan 8.360 nan 0.000 0.458 161 E N 0.650 120.810 120.200 -0.066 0.000 2.158 161 E HA -0.125 4.225 4.350 -0.000 0.000 0.191 161 E C 0.405 176.980 176.600 -0.041 0.000 0.982 161 E CA 0.608 56.981 56.400 -0.045 0.000 0.823 161 E CB 0.353 30.027 29.700 -0.044 0.000 0.766 161 E HN 0.174 nan 8.360 nan 0.000 0.468 162 Q N 0.591 120.349 119.800 -0.071 0.000 3.075 162 Q HA 0.184 4.524 4.340 -0.000 0.000 0.318 162 Q C -2.185 173.764 176.000 -0.084 0.000 0.907 162 Q CA -1.453 54.315 55.803 -0.057 0.000 0.882 162 Q CB 1.672 30.380 28.738 -0.049 0.000 1.386 162 Q HN 0.222 nan 8.270 nan 0.000 0.408 163 P HA -0.125 nan 4.420 nan 0.000 0.231 163 P C 0.289 177.707 177.300 0.197 0.000 1.158 163 P CA 0.839 63.994 63.100 0.092 0.000 0.763 163 P CB 0.409 32.170 31.700 0.102 0.000 0.805 164 K N -0.350 120.062 120.400 0.020 0.000 2.455 164 K HA 0.148 4.468 4.320 -0.000 0.000 0.206 164 K C 0.420 176.839 176.600 -0.301 0.000 1.027 164 K CA -0.332 55.897 56.287 -0.097 0.000 1.113 164 K CB 0.013 32.550 32.500 0.062 0.000 0.850 164 K HN 0.105 nan 8.250 nan 0.000 0.503 165 N N 0.673 119.232 118.700 -0.235 0.000 2.419 165 N HA 0.054 4.794 4.740 -0.000 0.000 0.264 165 N C 0.529 175.941 175.510 -0.164 0.000 1.031 165 N CA 0.018 52.989 53.050 -0.132 0.000 0.951 165 N CB 0.580 39.028 38.487 -0.065 0.000 1.101 165 N HN -0.055 nan 8.380 nan 0.000 0.488 166 Y N 2.639 122.919 120.300 -0.034 0.000 2.145 166 Y HA -0.192 4.358 4.550 -0.000 0.000 0.286 166 Y C 2.113 178.038 175.900 0.042 0.000 1.145 166 Y CA 1.450 59.590 58.100 0.067 0.000 1.148 166 Y CB 0.111 38.638 38.460 0.111 0.000 0.981 166 Y HN 0.573 nan 8.280 nan 0.000 0.507 167 Q N -0.247 119.629 119.800 0.126 0.000 2.135 167 Q HA -0.156 4.183 4.340 -0.000 0.000 0.204 167 Q C 2.524 178.266 176.000 -0.429 0.000 0.981 167 Q CA 1.999 57.751 55.803 -0.085 0.000 0.856 167 Q CB -0.955 27.726 28.738 -0.096 0.000 0.902 167 Q HN 0.559 nan 8.270 nan 0.000 0.425 168 V N -3.350 116.261 119.914 -0.505 0.000 2.515 168 V HA -0.168 3.952 4.120 -0.000 0.000 0.250 168 V C 1.597 177.391 176.094 -0.500 0.000 1.058 168 V CA 1.419 63.287 62.300 -0.720 0.000 1.064 168 V CB -0.996 30.457 31.823 -0.617 0.000 0.675 168 V HN 0.348 nan 8.190 nan 0.000 0.461 169 W N 0.211 121.348 121.300 -0.272 0.000 2.418 169 W HA 0.037 4.697 4.660 -0.000 0.000 0.292 169 W C 2.682 179.109 176.519 -0.153 0.000 1.213 169 W CA 1.384 58.601 57.345 -0.213 0.000 1.283 169 W CB -0.484 28.902 29.460 -0.124 0.000 1.119 169 W HN 0.434 nan 8.180 nan 0.000 0.542 170 H N -1.328 117.766 119.070 0.040 0.000 2.353 170 H HA -0.231 4.325 4.556 -0.000 0.000 0.300 170 H C 2.098 177.347 175.328 -0.133 0.000 1.090 170 H CA 2.509 58.536 56.048 -0.035 0.000 1.327 170 H CB -0.593 29.164 29.762 -0.009 0.000 1.383 170 H HN 0.151 nan 8.280 nan 0.000 0.508 171 H N 0.370 119.201 119.070 -0.398 0.000 2.319 171 H HA -0.092 4.464 4.556 -0.000 0.000 0.299 171 H C 2.627 177.695 175.328 -0.433 0.000 1.092 171 H CA 2.150 57.913 56.048 -0.475 0.000 1.302 171 H CB -0.150 29.250 29.762 -0.602 0.000 1.373 171 H HN 0.264 nan 8.280 nan 0.000 0.497 172 R N 0.231 120.511 120.500 -0.367 0.000 2.105 172 R HA -0.159 4.181 4.340 -0.000 0.000 0.239 172 R C 2.535 178.681 176.300 -0.257 0.000 1.135 172 R CA 1.690 57.577 56.100 -0.355 0.000 0.967 172 R CB -0.177 29.883 30.300 -0.400 0.000 0.861 172 R HN 0.321 nan 8.270 nan 0.000 0.442 173 R N -0.044 120.317 120.500 -0.231 0.000 2.096 173 R HA -0.085 4.255 4.340 -0.000 0.000 0.235 173 R C 2.069 178.098 176.300 -0.451 0.000 1.127 173 R CA 1.473 57.370 56.100 -0.339 0.000 0.968 173 R CB -0.111 29.860 30.300 -0.549 0.000 0.861 173 R HN 0.104 nan 8.270 nan 0.000 0.440 174 V N 1.302 120.846 119.914 -0.617 0.000 2.343 174 V HA -0.250 3.870 4.120 -0.000 0.000 0.247 174 V C 2.340 177.911 176.094 -0.872 0.000 1.051 174 V CA 1.677 63.520 62.300 -0.762 0.000 1.036 174 V CB -0.402 30.844 31.823 -0.961 0.000 0.654 174 V HN 0.342 nan 8.190 nan 0.000 0.451 175 L N -0.433 120.345 121.223 -0.741 0.000 2.017 175 L HA -0.159 4.181 4.340 -0.000 0.000 0.208 175 L C 2.493 179.306 176.870 -0.095 0.000 1.073 175 L CA 1.257 55.828 54.840 -0.450 0.000 0.745 175 L CB -0.719 41.132 42.059 -0.347 0.000 0.894 175 L HN 0.201 nan 8.230 nan 0.000 0.432 176 V N -0.128 119.775 119.914 -0.018 0.000 2.407 176 V HA -0.264 3.856 4.120 -0.000 0.000 0.248 176 V C 2.352 178.652 176.094 0.343 0.000 1.055 176 V CA 1.727 64.132 62.300 0.174 0.000 1.049 176 V CB -0.515 31.502 31.823 0.324 0.000 0.662 176 V HN 0.465 nan 8.190 nan 0.000 0.455 177 E N -0.997 119.411 120.200 0.347 0.000 2.051 177 E HA -0.224 4.125 4.350 -0.000 0.000 0.192 177 E C 2.128 178.974 176.600 0.409 0.000 0.991 177 E CA 1.588 58.241 56.400 0.421 0.000 0.799 177 E CB -0.196 29.680 29.700 0.294 0.000 0.748 177 E HN 0.638 nan 8.360 nan 0.000 0.449 178 W N 0.981 122.359 121.300 0.130 0.000 2.333 178 W HA -0.118 4.542 4.660 -0.000 0.000 0.316 178 W C 2.077 178.646 176.519 0.083 0.000 1.215 178 W CA 0.768 58.163 57.345 0.082 0.000 1.278 178 W CB -1.034 28.448 29.460 0.038 0.000 1.154 178 W HN 0.091 nan 8.180 nan 0.000 0.486 179 L N 0.388 121.808 121.223 0.329 0.000 2.376 179 L HA -0.089 4.251 4.340 -0.000 0.000 0.219 179 L C 1.200 178.180 176.870 0.183 0.000 1.133 179 L CA 0.842 55.801 54.840 0.198 0.000 0.816 179 L CB -0.736 41.401 42.059 0.129 0.000 0.933 179 L HN -0.090 nan 8.230 nan 0.000 0.449 180 K N 0.773 121.334 120.400 0.268 0.000 3.016 180 K HA -0.223 4.096 4.320 -0.000 0.000 0.262 180 K C -0.243 176.485 176.600 0.214 0.000 1.043 180 K CA 0.819 57.321 56.287 0.358 0.000 0.761 180 K CB -1.661 30.995 32.500 0.260 0.000 1.230 180 K HN 0.366 nan 8.250 nan 0.000 0.485 181 D N 0.259 120.674 120.400 0.025 0.000 2.454 181 D HA 0.239 4.879 4.640 -0.000 0.000 0.247 181 D C -1.765 174.334 176.300 -0.334 0.000 1.129 181 D CA -1.929 51.998 54.000 -0.122 0.000 0.877 181 D CB 1.228 42.004 40.800 -0.041 0.000 1.082 181 D HN -0.066 nan 8.370 nan 0.000 0.537 182 P HA 0.042 nan 4.420 nan 0.000 0.268 182 P C 1.024 178.131 177.300 -0.321 0.000 1.329 182 P CA 0.014 62.721 63.100 -0.655 0.000 0.899 182 P CB 0.302 31.244 31.700 -1.262 0.000 1.378 183 S N 1.644 117.212 115.700 -0.220 0.000 2.392 183 S HA -0.263 4.207 4.470 -0.000 0.000 0.232 183 S C 1.745 176.289 174.600 -0.094 0.000 1.041 183 S CA 1.602 59.723 58.200 -0.130 0.000 1.026 183 S CB -1.263 61.884 63.200 -0.088 0.000 0.845 183 S HN 0.453 nan 8.310 nan 0.000 0.465 184 Q N -0.488 119.263 119.800 -0.083 0.000 2.247 184 Q HA 0.336 4.676 4.340 -0.000 0.000 0.211 184 Q C 1.184 177.192 176.000 0.013 0.000 0.861 184 Q CA -0.266 55.514 55.803 -0.038 0.000 0.949 184 Q CB 0.143 28.855 28.738 -0.043 0.000 1.115 184 Q HN 0.309 nan 8.270 nan 0.000 0.507 185 E N 1.951 122.150 120.200 -0.001 0.000 2.015 185 E HA -0.096 4.254 4.350 -0.000 0.000 0.191 185 E C 2.023 178.686 176.600 0.105 0.000 0.991 185 E CA 0.964 57.432 56.400 0.112 0.000 0.802 185 E CB -0.257 29.486 29.700 0.072 0.000 0.759 185 E HN 0.389 nan 8.360 nan 0.000 0.447 186 L N 0.837 122.043 121.223 -0.029 0.000 2.081 186 L HA -0.214 4.126 4.340 -0.000 0.000 0.212 186 L C 2.638 179.427 176.870 -0.135 0.000 1.080 186 L CA 1.516 56.285 54.840 -0.118 0.000 0.754 186 L CB -0.401 41.551 42.059 -0.178 0.000 0.893 186 L HN 0.218 nan 8.230 nan 0.000 0.433 187 E N 0.033 120.198 120.200 -0.058 0.000 2.072 187 E HA -0.242 4.108 4.350 -0.000 0.000 0.190 187 E C 2.164 178.766 176.600 0.003 0.000 0.982 187 E CA 0.895 57.269 56.400 -0.044 0.000 0.803 187 E CB -0.098 29.596 29.700 -0.010 0.000 0.755 187 E HN 0.346 nan 8.360 nan 0.000 0.453 188 F N 1.655 121.566 119.950 -0.066 0.000 2.069 188 F HA -0.180 4.347 4.527 -0.000 0.000 0.298 188 F C 1.900 177.680 175.800 -0.034 0.000 1.113 188 F CA 1.611 59.580 58.000 -0.052 0.000 1.214 188 F CB -0.329 38.642 39.000 -0.049 0.000 0.978 188 F HN 0.011 nan 8.300 nan 0.000 0.474 189 I N 0.433 120.894 120.570 -0.183 0.000 2.208 189 I HA -0.317 3.853 4.170 -0.000 0.000 0.245 189 I C 2.700 178.627 176.117 -0.318 0.000 1.097 189 I CA 1.216 62.352 61.300 -0.274 0.000 1.363 189 I CB -1.045 36.896 38.000 -0.099 0.000 1.051 189 I HN 0.279 nan 8.210 nan 0.000 0.413 190 A N 0.527 123.196 122.820 -0.251 0.000 1.940 190 A HA -0.242 4.077 4.320 -0.000 0.000 0.219 190 A C 1.962 179.469 177.584 -0.128 0.000 1.176 190 A CA 2.048 53.989 52.037 -0.160 0.000 0.631 190 A CB -0.535 18.381 19.000 -0.140 0.000 0.814 190 A HN 0.371 nan 8.150 nan 0.000 0.446 191 D N 0.052 120.344 120.400 -0.179 0.000 2.097 191 D HA -0.108 4.531 4.640 -0.000 0.000 0.197 191 D C 1.947 178.127 176.300 -0.199 0.000 0.984 191 D CA 1.021 54.927 54.000 -0.157 0.000 0.826 191 D CB -0.274 40.441 40.800 -0.143 0.000 0.973 191 D HN 0.334 nan 8.370 nan 0.000 0.460 192 I N 1.101 121.467 120.570 -0.341 0.000 2.226 192 I HA -0.186 3.984 4.170 -0.000 0.000 0.245 192 I C 2.432 178.454 176.117 -0.158 0.000 1.100 192 I CA 0.689 61.830 61.300 -0.264 0.000 1.374 192 I CB -0.920 36.897 38.000 -0.306 0.000 1.057 192 I HN 0.053 nan 8.210 nan 0.000 0.413 193 L N 0.524 121.628 121.223 -0.199 0.000 2.549 193 L HA -0.167 4.172 4.340 -0.000 0.000 0.230 193 L C 2.082 178.916 176.870 -0.059 0.000 1.162 193 L CA 0.563 55.304 54.840 -0.165 0.000 0.834 193 L CB -0.575 41.332 42.059 -0.254 0.000 0.947 193 L HN 0.352 nan 8.230 nan 0.000 0.452 194 N N 0.383 119.048 118.700 -0.057 0.000 2.376 194 N HA -0.126 4.614 4.740 -0.000 0.000 0.177 194 N C 1.675 177.179 175.510 -0.010 0.000 1.024 194 N CA 0.788 53.825 53.050 -0.021 0.000 0.893 194 N CB 0.272 38.745 38.487 -0.022 0.000 0.980 194 N HN 0.599 nan 8.380 nan 0.000 0.439 195 Q N -0.746 119.042 119.800 -0.020 0.000 2.392 195 Q HA 0.107 4.447 4.340 -0.000 0.000 0.203 195 Q C -0.718 175.292 176.000 0.016 0.000 0.917 195 Q CA 0.448 56.250 55.803 -0.002 0.000 0.939 195 Q CB 0.567 29.300 28.738 -0.008 0.000 1.063 195 Q HN -0.106 nan 8.270 nan 0.000 0.516 196 D N -0.357 120.054 120.400 0.019 0.000 2.349 196 D HA 0.189 4.829 4.640 -0.000 0.000 0.224 196 D C -0.379 175.960 176.300 0.064 0.000 1.323 196 D CA -0.003 54.026 54.000 0.048 0.000 0.917 196 D CB 0.803 41.638 40.800 0.058 0.000 1.524 196 D HN 0.081 nan 8.370 nan 0.000 0.505 197 A N 3.121 126.000 122.820 0.098 0.000 2.248 197 A HA -0.055 4.265 4.320 -0.000 0.000 0.210 197 A C 1.369 179.178 177.584 0.374 0.000 1.174 197 A CA 0.876 53.020 52.037 0.178 0.000 0.750 197 A CB 0.036 19.133 19.000 0.162 0.000 0.780 197 A HN 0.416 nan 8.150 nan 0.000 0.478 198 K N -0.286 120.282 120.400 0.281 0.000 2.447 198 K HA 0.078 4.398 4.320 -0.000 0.000 0.205 198 K C 0.070 176.851 176.600 0.301 0.000 1.059 198 K CA -0.427 56.056 56.287 0.327 0.000 1.065 198 K CB 0.247 32.857 32.500 0.183 0.000 0.885 198 K HN 0.283 nan 8.250 nan 0.000 0.545 199 N N 1.599 120.422 118.700 0.205 0.000 2.394 199 N HA -0.139 4.601 4.740 -0.000 0.000 0.277 199 N C 0.522 176.104 175.510 0.120 0.000 1.346 199 N CA 0.484 53.609 53.050 0.124 0.000 0.910 199 N CB 0.160 38.671 38.487 0.041 0.000 1.201 199 N HN 0.180 nan 8.380 nan 0.000 0.488 200 Y N 4.664 124.941 120.300 -0.038 0.000 2.165 200 Y HA -0.264 4.286 4.550 -0.000 0.000 0.286 200 Y C 2.078 177.797 175.900 -0.301 0.000 1.155 200 Y CA 1.776 59.801 58.100 -0.124 0.000 1.164 200 Y CB 0.011 38.325 38.460 -0.242 0.000 0.978 200 Y HN 0.712 nan 8.280 nan 0.000 0.513 201 H N -1.215 117.708 119.070 -0.245 0.000 2.352 201 H HA -0.162 4.394 4.556 -0.000 0.000 0.299 201 H C 2.337 176.985 175.328 -1.132 0.000 1.097 201 H CA 1.296 56.886 56.048 -0.763 0.000 1.311 201 H CB -0.714 28.342 29.762 -1.177 0.000 1.377 201 H HN 0.488 nan 8.280 nan 0.000 0.504 202 A N 0.889 123.211 122.820 -0.831 0.000 1.858 202 A HA -0.177 4.143 4.320 -0.000 0.000 0.216 202 A C 2.330 179.607 177.584 -0.511 0.000 1.190 202 A CA 1.378 52.944 52.037 -0.784 0.000 0.617 202 A CB -1.247 17.452 19.000 -0.502 0.000 0.827 202 A HN 0.448 nan 8.150 nan 0.000 0.443 203 W N -0.365 120.745 121.300 -0.317 0.000 2.363 203 W HA -0.137 4.523 4.660 -0.000 0.000 0.296 203 W C 2.660 178.984 176.519 -0.325 0.000 1.212 203 W CA 1.405 58.575 57.345 -0.291 0.000 1.260 203 W CB -0.156 29.091 29.460 -0.356 0.000 1.131 203 W HN 0.476 nan 8.180 nan 0.000 0.530 204 Q N -0.514 119.181 119.800 -0.174 0.000 2.050 204 Q HA -0.290 4.050 4.340 -0.000 0.000 0.202 204 Q C 2.094 178.085 176.000 -0.014 0.000 0.980 204 Q CA 2.027 57.748 55.803 -0.135 0.000 0.840 204 Q CB -0.366 28.301 28.738 -0.118 0.000 0.898 204 Q HN 0.373 nan 8.270 nan 0.000 0.424 205 H N -0.048 118.937 119.070 -0.142 0.000 2.387 205 H HA -0.068 4.488 4.556 -0.000 0.000 0.299 205 H C 2.073 177.500 175.328 0.165 0.000 1.090 205 H CA 1.925 58.010 56.048 0.062 0.000 1.332 205 H CB 0.131 29.930 29.762 0.062 0.000 1.386 205 H HN 0.088 nan 8.280 nan 0.000 0.516 206 R N 0.053 120.585 120.500 0.053 0.000 2.073 206 R HA -0.146 4.194 4.340 -0.000 0.000 0.234 206 R C 2.327 178.617 176.300 -0.017 0.000 1.134 206 R CA 1.876 57.977 56.100 0.003 0.000 0.952 206 R CB -0.049 30.221 30.300 -0.051 0.000 0.850 206 R HN 0.501 nan 8.270 nan 0.000 0.433 207 Q N -1.005 118.756 119.800 -0.066 0.000 2.124 207 Q HA -0.229 4.110 4.340 -0.000 0.000 0.202 207 Q C 1.693 177.708 176.000 0.025 0.000 0.977 207 Q CA 1.721 57.405 55.803 -0.198 0.000 0.850 207 Q CB -0.221 28.162 28.738 -0.591 0.000 0.901 207 Q HN 0.475 nan 8.270 nan 0.000 0.429 208 W N 0.571 121.809 121.300 -0.103 0.000 2.355 208 W HA -0.212 4.448 4.660 -0.000 0.000 0.309 208 W C 1.787 178.286 176.519 -0.034 0.000 1.206 208 W CA 1.393 58.706 57.345 -0.053 0.000 1.284 208 W CB -0.436 28.972 29.460 -0.087 0.000 1.145 208 W HN -0.172 nan 8.180 nan 0.000 0.502 209 V N 1.574 121.362 119.914 -0.210 0.000 2.233 209 V HA -0.360 3.760 4.120 -0.000 0.000 0.247 209 V C 2.341 178.254 176.094 -0.302 0.000 1.050 209 V CA 2.397 64.462 62.300 -0.393 0.000 1.010 209 V CB -1.143 30.561 31.823 -0.197 0.000 0.637 209 V HN 0.239 nan 8.190 nan 0.000 0.444 210 I N -0.405 119.998 120.570 -0.279 0.000 2.194 210 I HA -0.378 3.792 4.170 -0.000 0.000 0.246 210 I C 2.667 178.381 176.117 -0.673 0.000 1.093 210 I CA 2.174 63.182 61.300 -0.486 0.000 1.355 210 I CB -0.344 37.373 38.000 -0.472 0.000 1.046 210 I HN 0.395 nan 8.210 nan 0.000 0.413 211 Q N 0.741 120.312 119.800 -0.381 0.000 2.016 211 Q HA -0.266 4.074 4.340 -0.000 0.000 0.200 211 Q C 2.092 177.979 176.000 -0.188 0.000 0.978 211 Q CA 1.747 57.472 55.803 -0.130 0.000 0.833 211 Q CB -0.020 28.811 28.738 0.155 0.000 0.895 211 Q HN 0.269 nan 8.270 nan 0.000 0.427 212 E N -0.554 119.396 120.200 -0.418 0.000 2.118 212 E HA -0.157 4.193 4.350 -0.000 0.000 0.195 212 E C 0.428 176.580 176.600 -0.746 0.000 0.992 212 E CA 1.312 57.323 56.400 -0.649 0.000 0.804 212 E CB -0.021 28.975 29.700 -1.173 0.000 0.741 212 E HN 0.434 nan 8.360 nan 0.000 0.458 213 F N -0.515 119.215 119.950 -0.367 0.000 2.668 213 F HA 0.388 4.915 4.527 -0.000 0.000 0.301 213 F C 0.290 175.973 175.800 -0.194 0.000 1.106 213 F CA -0.287 57.566 58.000 -0.245 0.000 1.289 213 F CB 0.078 38.925 39.000 -0.255 0.000 1.006 213 F HN -0.196 nan 8.300 nan 0.000 0.535 214 R N 1.803 122.247 120.500 -0.094 0.000 3.127 214 R HA -0.192 4.148 4.340 -0.000 0.000 0.247 214 R C -1.180 175.032 176.300 -0.147 0.000 0.896 214 R CA 0.179 56.255 56.100 -0.040 0.000 0.624 214 R CB -1.496 28.896 30.300 0.153 0.000 1.154 214 R HN 0.449 nan 8.270 nan 0.000 0.474 215 L N 1.663 122.619 121.223 -0.445 0.000 2.959 215 L HA 0.209 4.549 4.340 -0.000 0.000 0.236 215 L C 0.616 177.287 176.870 -0.331 0.000 1.296 215 L CA -0.571 54.098 54.840 -0.285 0.000 1.047 215 L CB 0.027 41.947 42.059 -0.232 0.000 1.395 215 L HN 0.422 nan 8.230 nan 0.000 0.492 216 W N -0.568 120.716 121.300 -0.026 0.000 2.576 216 W HA -0.011 4.649 4.660 0.000 0.000 0.270 216 W C 1.860 178.358 176.519 -0.034 0.000 1.255 216 W CA -0.149 57.170 57.345 -0.043 0.000 1.314 216 W CB -0.109 29.297 29.460 -0.091 0.000 1.101 216 W HN 0.315 nan 8.180 nan 0.000 0.595 217 D N 0.974 121.474 120.400 0.167 0.000 2.248 217 D HA -0.244 4.396 4.640 -0.000 0.000 0.191 217 D C 0.903 177.240 176.300 0.061 0.000 1.013 217 D CA 1.793 55.846 54.000 0.089 0.000 0.883 217 D CB -0.533 40.298 40.800 0.052 0.000 0.915 217 D HN 0.324 nan 8.370 nan 0.000 0.448 218 N N -0.802 117.929 118.700 0.052 0.000 2.171 218 N HA 0.011 4.751 4.740 -0.000 0.000 0.212 218 N C 1.153 176.716 175.510 0.088 0.000 1.184 218 N CA -0.050 53.030 53.050 0.050 0.000 0.888 218 N CB 0.652 39.153 38.487 0.022 0.000 1.038 218 N HN 0.006 nan 8.380 nan 0.000 0.517 219 E N 0.929 121.197 120.200 0.112 0.000 2.051 219 E HA -0.061 4.289 4.350 -0.000 0.000 0.192 219 E C 1.574 178.284 176.600 0.184 0.000 0.991 219 E CA 0.726 57.236 56.400 0.185 0.000 0.799 219 E CB -0.186 29.644 29.700 0.216 0.000 0.748 219 E HN 0.179 nan 8.360 nan 0.000 0.449 220 L N 1.001 122.288 121.223 0.106 0.000 2.127 220 L HA -0.194 4.146 4.340 -0.000 0.000 0.211 220 L C 2.272 179.136 176.870 -0.010 0.000 1.089 220 L CA 1.962 56.813 54.840 0.020 0.000 0.757 220 L CB -0.586 41.451 42.059 -0.036 0.000 0.899 220 L HN 0.291 nan 8.230 nan 0.000 0.434 221 Q N -2.141 117.679 119.800 0.034 0.000 2.083 221 Q HA -0.254 4.086 4.340 -0.000 0.000 0.198 221 Q C 2.253 178.290 176.000 0.063 0.000 0.969 221 Q CA 1.516 57.334 55.803 0.024 0.000 0.838 221 Q CB -0.352 28.410 28.738 0.040 0.000 0.900 221 Q HN 0.607 nan 8.270 nan 0.000 0.436 222 Y N 0.706 121.006 120.300 0.000 0.000 2.165 222 Y HA -0.244 4.306 4.550 -0.000 0.000 0.286 222 Y C 1.987 177.900 175.900 0.023 0.000 1.155 222 Y CA 1.467 59.579 58.100 0.019 0.000 1.164 222 Y CB -0.466 38.020 38.460 0.044 0.000 0.978 222 Y HN -0.060 nan 8.280 nan 0.000 0.513 223 V N 0.568 120.459 119.914 -0.039 0.000 2.255 223 V HA -0.323 3.797 4.120 -0.000 0.000 0.247 223 V C 2.296 178.254 176.094 -0.226 0.000 1.051 223 V CA 2.321 64.524 62.300 -0.161 0.000 1.018 223 V CB -0.685 31.075 31.823 -0.107 0.000 0.641 223 V HN 0.421 nan 8.190 nan 0.000 0.445 224 D N -0.790 119.506 120.400 -0.174 0.000 2.133 224 D HA -0.240 4.400 4.640 -0.000 0.000 0.195 224 D C 2.209 178.444 176.300 -0.108 0.000 0.997 224 D CA 1.772 55.688 54.000 -0.140 0.000 0.840 224 D CB -0.019 40.712 40.800 -0.115 0.000 0.947 224 D HN 0.546 nan 8.370 nan 0.000 0.452 225 Q N 0.425 120.153 119.800 -0.120 0.000 2.046 225 Q HA -0.114 4.226 4.340 -0.000 0.000 0.200 225 Q C 2.573 178.483 176.000 -0.150 0.000 0.975 225 Q CA 0.662 56.401 55.803 -0.106 0.000 0.836 225 Q CB -0.125 28.566 28.738 -0.078 0.000 0.896 225 Q HN 0.317 nan 8.270 nan 0.000 0.428 226 L N 0.595 121.663 121.223 -0.259 0.000 2.141 226 L HA -0.153 4.187 4.340 -0.000 0.000 0.209 226 L C 2.495 179.272 176.870 -0.156 0.000 1.094 226 L CA 0.588 55.292 54.840 -0.227 0.000 0.763 226 L CB -0.258 41.616 42.059 -0.309 0.000 0.908 226 L HN 0.304 nan 8.230 nan 0.000 0.437 227 L N -0.408 120.698 121.223 -0.196 0.000 2.265 227 L HA -0.209 4.131 4.340 -0.000 0.000 0.215 227 L C 2.489 179.303 176.870 -0.093 0.000 1.117 227 L CA 1.141 55.864 54.840 -0.195 0.000 0.782 227 L CB -0.267 41.602 42.059 -0.316 0.000 0.914 227 L HN 0.260 nan 8.230 nan 0.000 0.441 228 K N -0.219 120.138 120.400 -0.072 0.000 2.167 228 K HA -0.122 4.198 4.320 -0.000 0.000 0.203 228 K C 1.817 178.404 176.600 -0.021 0.000 1.052 228 K CA 0.928 57.195 56.287 -0.034 0.000 0.956 228 K CB 0.040 32.524 32.500 -0.026 0.000 0.735 228 K HN 0.368 nan 8.250 nan 0.000 0.451 229 E N 0.503 120.684 120.200 -0.031 0.000 2.150 229 E HA -0.126 4.223 4.350 -0.000 0.000 0.193 229 E C -0.066 176.537 176.600 0.006 0.000 0.985 229 E CA 0.739 57.131 56.400 -0.012 0.000 0.814 229 E CB 0.205 29.893 29.700 -0.019 0.000 0.752 229 E HN 0.108 nan 8.360 nan 0.000 0.466 230 D N -0.652 119.751 120.400 0.006 0.000 2.362 230 D HA -0.036 4.604 4.640 -0.000 0.000 0.228 230 D C -0.067 176.265 176.300 0.054 0.000 1.326 230 D CA -0.169 53.852 54.000 0.035 0.000 0.927 230 D CB 0.873 41.700 40.800 0.045 0.000 1.501 230 D HN -0.126 nan 8.370 nan 0.000 0.519 231 V N 4.401 124.362 119.914 0.078 0.000 3.186 231 V HA -0.024 4.096 4.120 -0.000 0.000 0.270 231 V C 1.661 177.932 176.094 0.294 0.000 1.149 231 V CA 1.514 63.913 62.300 0.164 0.000 1.160 231 V CB -0.346 31.565 31.823 0.147 0.000 0.758 231 V HN 0.438 nan 8.190 nan 0.000 0.516 232 R N 0.239 120.847 120.500 0.179 0.000 2.334 232 R HA 0.126 4.466 4.340 -0.000 0.000 0.216 232 R C 0.734 177.126 176.300 0.154 0.000 0.905 232 R CA -0.172 56.020 56.100 0.153 0.000 1.064 232 R CB -0.130 30.231 30.300 0.101 0.000 1.046 232 R HN 0.376 nan 8.270 nan 0.000 0.508 233 N N 1.806 120.602 118.700 0.161 0.000 2.406 233 N HA -0.071 4.669 4.740 -0.000 0.000 0.269 233 N C 0.476 176.074 175.510 0.147 0.000 1.210 233 N CA 0.252 53.369 53.050 0.112 0.000 0.966 233 N CB 0.520 39.047 38.487 0.065 0.000 1.293 233 N HN 0.043 nan 8.380 nan 0.000 0.491 234 N N 1.876 120.638 118.700 0.103 0.000 2.272 234 N HA -0.124 4.616 4.740 -0.000 0.000 0.185 234 N C 1.099 176.587 175.510 -0.036 0.000 1.014 234 N CA 1.356 54.453 53.050 0.080 0.000 0.870 234 N CB 0.247 38.743 38.487 0.015 0.000 0.975 234 N HN 0.370 nan 8.380 nan 0.000 0.433 235 S N -1.065 114.520 115.700 -0.191 0.000 2.383 235 S HA -0.058 4.411 4.470 -0.000 0.000 0.227 235 S C 1.951 176.065 174.600 -0.809 0.000 1.026 235 S CA 0.971 58.816 58.200 -0.591 0.000 0.981 235 S CB -0.185 62.517 63.200 -0.830 0.000 0.818 235 S HN 0.191 nan 8.310 nan 0.000 0.472 236 V N -0.127 119.470 119.914 -0.529 0.000 2.427 236 V HA -0.129 3.991 4.120 -0.000 0.000 0.248 236 V C 1.849 177.717 176.094 -0.376 0.000 1.051 236 V CA 1.248 63.257 62.300 -0.486 0.000 1.048 236 V CB -0.805 30.831 31.823 -0.312 0.000 0.666 236 V HN 0.559 nan 8.190 nan 0.000 0.456 237 W N 0.626 121.781 121.300 -0.241 0.000 2.363 237 W HA -0.156 4.504 4.660 -0.000 0.000 0.296 237 W C 2.519 178.961 176.519 -0.128 0.000 1.212 237 W CA 1.759 58.974 57.345 -0.217 0.000 1.260 237 W CB -0.529 28.829 29.460 -0.170 0.000 1.131 237 W HN 0.301 nan 8.180 nan 0.000 0.530 238 N N 0.087 118.821 118.700 0.056 0.000 2.142 238 N HA -0.239 4.501 4.740 -0.000 0.000 0.186 238 N C 1.736 177.301 175.510 0.092 0.000 1.023 238 N CA 1.682 54.770 53.050 0.063 0.000 0.852 238 N CB -0.356 38.083 38.487 -0.081 0.000 0.998 238 N HN 0.001 nan 8.380 nan 0.000 0.424 239 Q N 0.820 120.556 119.800 -0.107 0.000 2.096 239 Q HA -0.084 4.256 4.340 -0.000 0.000 0.204 239 Q C 2.089 178.222 176.000 0.221 0.000 0.982 239 Q CA 1.460 57.291 55.803 0.046 0.000 0.850 239 Q CB -0.255 28.411 28.738 -0.119 0.000 0.901 239 Q HN 0.337 nan 8.270 nan 0.000 0.422 240 R N -1.004 119.531 120.500 0.058 0.000 2.083 240 R HA -0.212 4.128 4.340 -0.000 0.000 0.237 240 R C 2.387 178.835 176.300 0.247 0.000 1.137 240 R CA 1.707 57.829 56.100 0.036 0.000 0.951 240 R CB -0.536 29.619 30.300 -0.241 0.000 0.851 240 R HN 0.519 nan 8.270 nan 0.000 0.434 241 H N -0.305 118.969 119.070 0.341 0.000 2.387 241 H HA -0.183 4.372 4.556 -0.000 0.000 0.299 241 H C 1.845 177.407 175.328 0.390 0.000 1.090 241 H CA 1.864 58.227 56.048 0.524 0.000 1.332 241 H CB -0.230 29.849 29.762 0.528 0.000 1.386 241 H HN 0.252 nan 8.280 nan 0.000 0.516 242 F N 1.197 121.340 119.950 0.322 0.000 2.069 242 F HA -0.202 4.325 4.527 -0.000 0.000 0.298 242 F C 2.356 178.295 175.800 0.232 0.000 1.113 242 F CA 1.565 59.731 58.000 0.276 0.000 1.214 242 F CB -0.882 38.275 39.000 0.261 0.000 0.978 242 F HN -0.044 nan 8.300 nan 0.000 0.474 243 V N 1.276 121.248 119.914 0.097 0.000 2.220 243 V HA -0.336 3.784 4.120 -0.000 0.000 0.246 243 V C 2.544 178.500 176.094 -0.231 0.000 1.049 243 V CA 2.382 64.675 62.300 -0.012 0.000 1.003 243 V CB -0.764 31.143 31.823 0.139 0.000 0.634 243 V HN 0.406 nan 8.190 nan 0.000 0.444 244 I N 1.221 121.678 120.570 -0.190 0.000 2.118 244 I HA -0.274 3.896 4.170 -0.000 0.000 0.241 244 I C 2.624 178.463 176.117 -0.463 0.000 1.070 244 I CA 2.120 63.196 61.300 -0.374 0.000 1.327 244 I CB -0.637 37.065 38.000 -0.497 0.000 1.034 244 I HN 0.504 nan 8.210 nan 0.000 0.405 245 S N 0.256 115.744 115.700 -0.354 0.000 2.469 245 S HA -0.090 4.380 4.470 -0.000 0.000 0.238 245 S C 1.459 175.869 174.600 -0.317 0.000 0.998 245 S CA 0.896 58.945 58.200 -0.252 0.000 0.957 245 S CB -0.400 62.714 63.200 -0.144 0.000 0.764 245 S HN 0.449 nan 8.310 nan 0.000 0.514 246 N N 1.099 119.486 118.700 -0.521 0.000 2.236 246 N HA 0.124 4.864 4.740 -0.000 0.000 0.196 246 N C 1.082 176.020 175.510 -0.954 0.000 1.114 246 N CA 1.061 53.635 53.050 -0.794 0.000 0.859 246 N CB 0.839 38.540 38.487 -1.310 0.000 0.982 246 N HN 0.811 nan 8.380 nan 0.000 0.493 247 T N -3.025 111.119 114.554 -0.683 0.000 2.995 247 T HA -0.007 4.343 4.350 -0.000 0.000 0.170 247 T C 1.912 176.393 174.700 -0.365 0.000 0.844 247 T CA 0.848 62.613 62.100 -0.557 0.000 1.137 247 T CB -0.650 67.944 68.868 -0.457 0.000 2.193 247 T HN -0.003 nan 8.240 nan 0.000 0.384 248 T N -0.228 114.135 114.554 -0.318 0.000 2.867 248 T HA 0.400 4.750 4.350 -0.000 0.000 0.268 248 T C 1.505 176.053 174.700 -0.253 0.000 1.057 248 T CA 1.108 63.055 62.100 -0.255 0.000 1.136 248 T CB -1.382 67.342 68.868 -0.240 0.000 0.874 248 T HN 1.792 nan 8.240 nan 0.000 0.466 249 G N 0.233 108.833 108.800 -0.333 0.000 2.757 249 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.638 249 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.638 249 G C -0.247 174.460 174.900 -0.322 0.000 1.344 249 G CA -0.161 44.787 45.100 -0.253 0.000 0.855 249 G HN 0.366 nan 8.290 nan 0.000 0.537 250 Y N 0.174 120.420 120.300 -0.089 0.000 2.467 250 Y HA 0.328 4.878 4.550 -0.000 0.000 0.250 250 Y C 2.705 178.587 175.900 -0.031 0.000 1.155 250 Y CA 0.897 58.960 58.100 -0.061 0.000 1.249 250 Y CB 0.896 39.319 38.460 -0.061 0.000 1.146 250 Y HN 0.429 nan 8.280 nan 0.000 0.524 251 S N -0.530 115.218 115.700 0.081 0.000 2.428 251 S HA -0.146 4.324 4.470 -0.000 0.000 0.230 251 S C 0.500 175.120 174.600 0.034 0.000 1.014 251 S CA 0.719 58.953 58.200 0.057 0.000 0.957 251 S CB -0.309 62.907 63.200 0.028 0.000 0.784 251 S HN 0.413 nan 8.310 nan 0.000 0.499 252 D N 1.313 121.713 120.400 0.001 0.000 2.348 252 D HA 0.101 4.741 4.640 -0.000 0.000 0.259 252 D C 1.034 177.343 176.300 0.016 0.000 1.296 252 D CA -0.012 53.983 54.000 -0.009 0.000 0.931 252 D CB 0.369 41.142 40.800 -0.045 0.000 1.067 252 D HN 0.034 nan 8.370 nan 0.000 0.503 253 R N 3.010 123.530 120.500 0.034 0.000 2.226 253 R HA -0.218 4.122 4.340 -0.000 0.000 0.246 253 R C 1.854 178.178 176.300 0.039 0.000 1.161 253 R CA 1.317 57.450 56.100 0.054 0.000 0.997 253 R CB -0.124 30.211 30.300 0.058 0.000 0.870 253 R HN 0.540 nan 8.270 nan 0.000 0.465 254 A N 0.315 123.144 122.820 0.016 0.000 1.898 254 A HA -0.082 4.238 4.320 -0.000 0.000 0.216 254 A C 2.283 179.867 177.584 0.000 0.000 1.181 254 A CA 1.188 53.228 52.037 0.006 0.000 0.620 254 A CB -0.236 18.759 19.000 -0.009 0.000 0.819 254 A HN 0.115 nan 8.150 nan 0.000 0.442 255 V N -0.286 119.618 119.914 -0.017 0.000 2.323 255 V HA -0.183 3.937 4.120 -0.000 0.000 0.244 255 V C 2.448 178.555 176.094 0.022 0.000 1.041 255 V CA 1.704 63.980 62.300 -0.041 0.000 1.025 255 V CB -0.867 30.882 31.823 -0.124 0.000 0.656 255 V HN 0.545 nan 8.190 nan 0.000 0.451 256 L N 0.610 121.873 121.223 0.068 0.000 2.013 256 L HA -0.224 4.116 4.340 -0.000 0.000 0.212 256 L C 2.485 179.400 176.870 0.075 0.000 1.073 256 L CA 2.444 57.360 54.840 0.126 0.000 0.753 256 L CB -0.762 41.362 42.059 0.109 0.000 0.890 256 L HN 0.491 nan 8.230 nan 0.000 0.432 257 E N -0.670 119.561 120.200 0.053 0.000 2.051 257 E HA -0.299 4.051 4.350 -0.000 0.000 0.192 257 E C 2.449 179.080 176.600 0.051 0.000 0.991 257 E CA 1.210 57.635 56.400 0.040 0.000 0.799 257 E CB -0.244 29.480 29.700 0.039 0.000 0.748 257 E HN 0.481 nan 8.360 nan 0.000 0.449 258 R N 0.282 120.813 120.500 0.051 0.000 2.091 258 R HA -0.175 4.165 4.340 -0.000 0.000 0.238 258 R C 2.051 178.424 176.300 0.121 0.000 1.136 258 R CA 1.682 57.817 56.100 0.059 0.000 0.959 258 R CB -0.046 30.263 30.300 0.016 0.000 0.856 258 R HN 0.157 nan 8.270 nan 0.000 0.437 259 E N 0.147 120.438 120.200 0.151 0.000 2.047 259 E HA -0.117 4.233 4.350 -0.000 0.000 0.191 259 E C 2.127 178.901 176.600 0.291 0.000 0.987 259 E CA 1.106 57.680 56.400 0.290 0.000 0.799 259 E CB -0.334 29.598 29.700 0.386 0.000 0.752 259 E HN 0.185 nan 8.360 nan 0.000 0.449 260 V N 1.298 121.294 119.914 0.136 0.000 2.332 260 V HA -0.275 3.845 4.120 -0.000 0.000 0.248 260 V C 2.540 178.655 176.094 0.035 0.000 1.055 260 V CA 1.920 64.242 62.300 0.037 0.000 1.038 260 V CB -0.452 31.332 31.823 -0.065 0.000 0.651 260 V HN 0.200 nan 8.190 nan 0.000 0.450 261 Q N -0.890 118.947 119.800 0.062 0.000 2.046 261 Q HA -0.220 4.120 4.340 -0.000 0.000 0.200 261 Q C 2.084 178.131 176.000 0.078 0.000 0.975 261 Q CA 2.031 57.859 55.803 0.043 0.000 0.836 261 Q CB -0.542 28.227 28.738 0.052 0.000 0.896 261 Q HN 0.739 nan 8.270 nan 0.000 0.428 262 Y N 0.247 120.568 120.300 0.034 0.000 2.128 262 Y HA -0.259 4.291 4.550 -0.000 0.000 0.284 262 Y C 2.066 178.013 175.900 0.078 0.000 1.154 262 Y CA 2.231 60.358 58.100 0.046 0.000 1.149 262 Y CB -0.555 37.941 38.460 0.061 0.000 0.976 262 Y HN 0.126 nan 8.280 nan 0.000 0.505 263 T N 1.167 115.804 114.554 0.137 0.000 2.737 263 T HA -0.170 4.180 4.350 -0.000 0.000 0.265 263 T C 2.060 176.645 174.700 -0.191 0.000 1.038 263 T CA 1.696 63.832 62.100 0.060 0.000 1.144 263 T CB -0.626 68.366 68.868 0.207 0.000 0.866 263 T HN 0.318 nan 8.240 nan 0.000 0.434 264 L N 0.637 121.739 121.223 -0.202 0.000 2.127 264 L HA -0.133 4.207 4.340 -0.000 0.000 0.211 264 L C 2.777 179.509 176.870 -0.230 0.000 1.089 264 L CA 1.162 55.835 54.840 -0.278 0.000 0.757 264 L CB -0.409 41.519 42.059 -0.219 0.000 0.899 264 L HN 0.201 nan 8.230 nan 0.000 0.434 265 E N -0.343 119.745 120.200 -0.187 0.000 2.072 265 E HA -0.183 4.167 4.350 -0.000 0.000 0.191 265 E C 2.204 178.697 176.600 -0.179 0.000 0.985 265 E CA 1.165 57.465 56.400 -0.166 0.000 0.801 265 E CB 0.026 29.637 29.700 -0.148 0.000 0.750 265 E HN 0.207 nan 8.360 nan 0.000 0.452 266 M N -0.208 119.247 119.600 -0.241 0.000 2.175 266 M HA -0.055 4.425 4.480 -0.000 0.000 0.264 266 M C 2.275 178.506 176.300 -0.114 0.000 1.063 266 M CA 1.146 56.350 55.300 -0.160 0.000 1.119 266 M CB -0.744 31.811 32.600 -0.076 0.000 1.377 266 M HN 0.184 nan 8.290 nan 0.000 0.415 267 I N 0.001 120.440 120.570 -0.218 0.000 2.286 267 I HA -0.320 3.850 4.170 -0.000 0.000 0.248 267 I C 2.225 178.322 176.117 -0.033 0.000 1.115 267 I CA 1.273 62.432 61.300 -0.235 0.000 1.392 267 I CB -0.389 37.273 38.000 -0.564 0.000 1.065 267 I HN 0.333 nan 8.210 nan 0.000 0.418 268 K N 0.281 120.642 120.400 -0.065 0.000 2.148 268 K HA -0.147 4.173 4.320 -0.000 0.000 0.204 268 K C 1.948 178.646 176.600 0.162 0.000 1.050 268 K CA 1.087 57.404 56.287 0.050 0.000 0.942 268 K CB -0.062 32.382 32.500 -0.094 0.000 0.724 268 K HN 0.124 nan 8.250 nan 0.000 0.446 269 L N -0.095 121.165 121.223 0.062 0.000 2.109 269 L HA -0.067 4.273 4.340 -0.000 0.000 0.207 269 L C 0.561 177.480 176.870 0.083 0.000 1.086 269 L CA 1.227 56.104 54.840 0.062 0.000 0.760 269 L CB 0.295 42.366 42.059 0.020 0.000 0.910 269 L HN -0.152 nan 8.230 nan 0.000 0.437 270 V N 0.757 120.727 119.914 0.094 0.000 2.558 270 V HA 0.197 4.317 4.120 -0.000 0.000 0.261 270 V C -1.572 174.627 176.094 0.174 0.000 0.958 270 V CA -0.766 61.608 62.300 0.123 0.000 0.852 270 V CB 1.362 33.248 31.823 0.105 0.000 1.067 270 V HN 0.031 nan 8.190 nan 0.000 0.468 271 P HA -0.182 nan 4.420 nan 0.000 0.218 271 P C 0.517 178.113 177.300 0.493 0.000 1.146 271 P CA 1.259 64.585 63.100 0.376 0.000 0.813 271 P CB 0.298 32.211 31.700 0.356 0.000 0.778 272 H N 0.193 119.448 119.070 0.307 0.000 2.726 272 H HA 0.408 4.964 4.556 -0.000 0.000 0.244 272 H C -0.629 174.892 175.328 0.321 0.000 1.669 272 H CA -0.506 55.772 56.048 0.383 0.000 1.293 272 H CB -1.023 28.884 29.762 0.240 0.000 1.640 272 H HN -0.119 nan 8.280 nan 0.000 0.553 273 N N 2.515 121.262 118.700 0.078 0.000 2.621 273 N HA 0.015 4.755 4.740 -0.000 0.000 0.271 273 N C 0.604 175.849 175.510 -0.442 0.000 1.181 273 N CA -0.374 52.594 53.050 -0.137 0.000 0.805 273 N CB 0.829 39.279 38.487 -0.061 0.000 1.351 273 N HN 0.637 nan 8.380 nan 0.000 0.539 274 E N 1.169 120.858 120.200 -0.852 0.000 2.114 274 E HA -0.195 4.155 4.350 -0.000 0.000 0.199 274 E C 0.767 177.080 176.600 -0.479 0.000 1.008 274 E CA 1.521 57.342 56.400 -0.965 0.000 0.810 274 E CB 0.308 29.620 29.700 -0.646 0.000 0.739 274 E HN 0.604 nan 8.360 nan 0.000 0.456 275 S N 0.262 115.703 115.700 -0.432 0.000 2.359 275 S HA -0.243 4.227 4.470 -0.000 0.000 0.223 275 S C 2.043 176.082 174.600 -0.936 0.000 1.039 275 S CA 1.274 59.153 58.200 -0.535 0.000 1.042 275 S CB -0.378 62.536 63.200 -0.477 0.000 0.915 275 S HN 0.498 nan 8.310 nan 0.000 0.439 276 A N 0.451 122.569 122.820 -1.170 0.000 1.883 276 A HA -0.140 4.180 4.320 -0.000 0.000 0.217 276 A C 1.883 179.014 177.584 -0.755 0.000 1.186 276 A CA 1.509 52.687 52.037 -1.432 0.000 0.624 276 A CB -1.120 17.302 19.000 -0.965 0.000 0.822 276 A HN 0.679 nan 8.150 nan 0.000 0.444 277 W N 0.418 121.447 121.300 -0.453 0.000 2.363 277 W HA -0.105 4.555 4.660 -0.000 0.000 0.296 277 W C 2.258 178.710 176.519 -0.112 0.000 1.212 277 W CA 1.070 58.291 57.345 -0.208 0.000 1.260 277 W CB -0.257 29.102 29.460 -0.168 0.000 1.131 277 W HN 0.335 nan 8.180 nan 0.000 0.530 278 N N -0.726 117.972 118.700 -0.003 0.000 2.188 278 N HA -0.225 4.515 4.740 -0.000 0.000 0.184 278 N C 1.453 176.969 175.510 0.010 0.000 1.018 278 N CA 1.444 54.493 53.050 -0.002 0.000 0.858 278 N CB -0.894 37.554 38.487 -0.064 0.000 0.989 278 N HN 0.222 nan 8.380 nan 0.000 0.426 279 Y N 1.816 122.013 120.300 -0.171 0.000 2.114 279 Y HA -0.163 4.387 4.550 -0.000 0.000 0.284 279 Y C 2.380 178.273 175.900 -0.012 0.000 1.143 279 Y CA 1.056 59.125 58.100 -0.052 0.000 1.135 279 Y CB -0.706 37.770 38.460 0.026 0.000 0.980 279 Y HN -0.054 nan 8.280 nan 0.000 0.499 280 L N 1.277 122.493 121.223 -0.013 0.000 1.990 280 L HA -0.259 4.081 4.340 -0.000 0.000 0.213 280 L C 2.477 179.394 176.870 0.078 0.000 1.072 280 L CA 2.551 57.370 54.840 -0.034 0.000 0.755 280 L CB -1.025 40.983 42.059 -0.086 0.000 0.889 280 L HN 0.304 nan 8.230 nan 0.000 0.432 281 K N -1.096 119.457 120.400 0.255 0.000 2.097 281 K HA -0.115 4.204 4.320 -0.000 0.000 0.206 281 K C 1.977 178.535 176.600 -0.069 0.000 1.049 281 K CA 1.201 57.553 56.287 0.109 0.000 0.933 281 K CB -0.556 31.926 32.500 -0.031 0.000 0.717 281 K HN 0.536 nan 8.250 nan 0.000 0.442 282 G N 2.255 110.989 108.800 -0.111 0.000 2.459 282 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.217 282 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.217 282 G C 1.466 176.217 174.900 -0.249 0.000 1.183 282 G CA 1.171 46.163 45.100 -0.181 0.000 0.776 282 G HN 0.532 nan 8.290 nan 0.000 0.552 283 I N -2.050 118.285 120.570 -0.391 0.000 3.176 283 I HA 0.250 4.420 4.170 -0.000 0.000 0.275 283 I C 1.808 177.749 176.117 -0.294 0.000 1.298 283 I CA 0.784 61.781 61.300 -0.504 0.000 1.445 283 I CB -0.050 37.463 38.000 -0.813 0.000 1.075 283 I HN 0.126 nan 8.210 nan 0.000 0.482 284 L N 0.452 121.565 121.223 -0.183 0.000 2.685 284 L HA 0.085 4.425 4.340 -0.000 0.000 0.235 284 L C 2.612 179.477 176.870 -0.009 0.000 1.070 284 L CA 0.296 55.076 54.840 -0.099 0.000 0.888 284 L CB -0.234 41.748 42.059 -0.128 0.000 1.203 284 L HN 0.233 nan 8.230 nan 0.000 0.499 285 Q N 0.207 119.975 119.800 -0.054 0.000 2.197 285 Q HA -0.248 4.092 4.340 -0.000 0.000 0.207 285 Q C 0.840 176.834 176.000 -0.010 0.000 0.984 285 Q CA 2.061 57.836 55.803 -0.047 0.000 0.869 285 Q CB -0.286 28.403 28.738 -0.082 0.000 0.906 285 Q HN 0.366 nan 8.270 nan 0.000 0.426 286 D N 0.407 120.802 120.400 -0.008 0.000 2.289 286 D HA -0.037 4.603 4.640 -0.000 0.000 0.207 286 D C 1.832 178.155 176.300 0.038 0.000 0.966 286 D CA 0.568 54.575 54.000 0.010 0.000 0.868 286 D CB 0.085 40.887 40.800 0.004 0.000 0.943 286 D HN 0.375 nan 8.370 nan 0.000 0.514 287 R N 0.440 120.985 120.500 0.074 0.000 2.200 287 R HA 0.212 4.552 4.340 -0.000 0.000 0.208 287 R C 0.934 177.297 176.300 0.105 0.000 1.033 287 R CA 0.641 56.809 56.100 0.113 0.000 1.000 287 R CB -0.166 30.263 30.300 0.216 0.000 0.906 287 R HN 0.043 nan 8.270 nan 0.000 0.462 288 G N 1.587 110.458 108.800 0.119 0.000 3.199 288 G HA2 -0.111 3.849 3.960 -0.000 0.000 0.680 288 G HA3 -0.111 3.849 3.960 -0.000 0.000 0.680 288 G C 0.284 175.282 174.900 0.163 0.000 1.197 288 G CA -0.545 44.606 45.100 0.085 0.000 1.143 288 G HN 0.105 nan 8.290 nan 0.000 0.492 289 L N 1.338 122.641 121.223 0.134 0.000 2.129 289 L HA -0.180 4.160 4.340 -0.000 0.000 0.212 289 L C 3.046 180.035 176.870 0.197 0.000 1.087 289 L CA 2.276 57.230 54.840 0.191 0.000 0.757 289 L CB -0.414 41.662 42.059 0.030 0.000 0.896 289 L HN 0.848 nan 8.230 nan 0.000 0.434 290 S N -0.735 115.018 115.700 0.088 0.000 2.515 290 S HA -0.110 4.360 4.470 -0.000 0.000 0.231 290 S C 1.804 176.404 174.600 -0.001 0.000 0.987 290 S CA 0.334 58.565 58.200 0.051 0.000 0.936 290 S CB -0.287 62.928 63.200 0.025 0.000 0.766 290 S HN 0.399 nan 8.310 nan 0.000 0.528 291 R N -0.154 120.298 120.500 -0.081 0.000 2.313 291 R HA 0.168 4.508 4.340 -0.000 0.000 0.199 291 R C -0.587 175.377 176.300 -0.559 0.000 0.958 291 R CA 0.358 56.263 56.100 -0.324 0.000 1.047 291 R CB -0.038 29.992 30.300 -0.450 0.000 0.955 291 R HN 0.511 nan 8.270 nan 0.000 0.481 292 Y N 0.315 120.634 120.300 0.032 0.000 2.747 292 Y HA 0.226 4.776 4.550 -0.000 0.000 0.362 292 Y C -1.534 174.383 175.900 0.029 0.000 1.026 292 Y CA -2.718 55.401 58.100 0.032 0.000 1.135 292 Y CB 0.812 39.298 38.460 0.043 0.000 1.175 292 Y HN -0.025 nan 8.280 nan 0.000 0.643 293 P HA -0.252 nan 4.420 nan 0.000 0.216 293 P C 0.764 178.108 177.300 0.074 0.000 1.157 293 P CA 1.707 64.846 63.100 0.065 0.000 0.880 293 P CB 0.594 32.313 31.700 0.032 0.000 0.791 294 N N -0.454 118.294 118.700 0.080 0.000 2.309 294 N HA -0.099 4.641 4.740 -0.000 0.000 0.182 294 N C 1.788 177.328 175.510 0.050 0.000 1.018 294 N CA 0.491 53.576 53.050 0.059 0.000 0.876 294 N CB -1.062 37.458 38.487 0.055 0.000 0.972 294 N HN 0.130 nan 8.380 nan 0.000 0.434 295 L N 0.528 121.799 121.223 0.079 0.000 2.056 295 L HA 0.001 4.341 4.340 -0.000 0.000 0.207 295 L C 1.930 178.810 176.870 0.018 0.000 1.078 295 L CA 1.101 55.961 54.840 0.033 0.000 0.749 295 L CB -0.845 41.251 42.059 0.061 0.000 0.901 295 L HN 0.071 nan 8.230 nan 0.000 0.433 296 L N -0.001 121.254 121.223 0.054 0.000 2.012 296 L HA -0.255 4.085 4.340 -0.000 0.000 0.210 296 L C 2.127 179.010 176.870 0.022 0.000 1.073 296 L CA 2.120 56.980 54.840 0.032 0.000 0.748 296 L CB -1.216 40.867 42.059 0.040 0.000 0.891 296 L HN 0.468 nan 8.230 nan 0.000 0.431 297 N N -1.223 117.495 118.700 0.030 0.000 2.084 297 N HA -0.229 4.511 4.740 -0.000 0.000 0.190 297 N C 1.733 177.249 175.510 0.010 0.000 1.030 297 N CA 1.386 54.451 53.050 0.026 0.000 0.849 297 N CB -0.189 38.314 38.487 0.026 0.000 1.012 297 N HN 0.537 nan 8.380 nan 0.000 0.423 298 Q N 0.613 120.411 119.800 -0.004 0.000 2.181 298 Q HA -0.118 4.222 4.340 -0.000 0.000 0.205 298 Q C 2.108 178.090 176.000 -0.030 0.000 0.980 298 Q CA 0.963 56.751 55.803 -0.025 0.000 0.862 298 Q CB -0.072 28.639 28.738 -0.045 0.000 0.905 298 Q HN 0.466 nan 8.270 nan 0.000 0.429 299 L N -0.000 121.207 121.223 -0.027 0.000 2.072 299 L HA -0.151 4.189 4.340 -0.000 0.000 0.205 299 L C 2.254 179.136 176.870 0.020 0.000 1.079 299 L CA 0.682 55.519 54.840 -0.005 0.000 0.752 299 L CB -0.347 41.700 42.059 -0.021 0.000 0.906 299 L HN 0.249 nan 8.230 nan 0.000 0.436 300 L N -0.256 120.979 121.223 0.019 0.000 2.127 300 L HA -0.251 4.089 4.340 -0.000 0.000 0.211 300 L C 2.077 178.966 176.870 0.032 0.000 1.089 300 L CA 1.057 55.917 54.840 0.033 0.000 0.757 300 L CB -0.597 41.489 42.059 0.045 0.000 0.899 300 L HN 0.324 nan 8.230 nan 0.000 0.434 301 D N -0.155 120.259 120.400 0.023 0.000 2.224 301 D HA -0.088 4.552 4.640 -0.000 0.000 0.205 301 D C 2.380 178.700 176.300 0.034 0.000 0.965 301 D CA 0.927 54.941 54.000 0.023 0.000 0.852 301 D CB 0.074 40.879 40.800 0.009 0.000 0.947 301 D HN 0.313 nan 8.370 nan 0.000 0.494 302 L N 0.472 121.713 121.223 0.030 0.000 2.156 302 L HA -0.126 4.214 4.340 -0.000 0.000 0.208 302 L C 2.526 179.469 176.870 0.122 0.000 1.095 302 L CA 0.646 55.521 54.840 0.059 0.000 0.770 302 L CB -0.268 41.810 42.059 0.030 0.000 0.914 302 L HN -0.006 nan 8.230 nan 0.000 0.439 303 Q N 0.046 119.894 119.800 0.081 0.000 2.084 303 Q HA -0.284 4.056 4.340 -0.000 0.000 0.215 303 Q C -0.302 175.737 176.000 0.065 0.000 1.020 303 Q CA 2.713 58.553 55.803 0.062 0.000 0.887 303 Q CB -1.142 27.617 28.738 0.034 0.000 0.975 303 Q HN 0.378 nan 8.270 nan 0.000 0.413 304 P HA -0.212 nan 4.420 nan 0.000 0.214 304 P C 1.451 178.785 177.300 0.057 0.000 1.169 304 P CA 2.487 65.617 63.100 0.049 0.000 0.908 304 P CB -0.105 31.624 31.700 0.048 0.000 0.791 305 S N -2.753 113.010 115.700 0.106 0.000 2.412 305 S HA -0.042 4.428 4.470 -0.000 0.000 0.223 305 S C 1.132 175.739 174.600 0.011 0.000 1.048 305 S CA 0.495 58.735 58.200 0.067 0.000 0.954 305 S CB -1.250 62.014 63.200 0.107 0.000 0.840 305 S HN 0.188 nan 8.310 nan 0.000 0.503 306 H N 1.743 120.846 119.070 0.056 0.000 2.591 306 H HA 0.594 5.150 4.556 -0.000 0.000 0.302 306 H C 0.150 175.541 175.328 0.106 0.000 1.163 306 H CA -0.384 55.719 56.048 0.092 0.000 1.049 306 H CB -0.256 29.574 29.762 0.114 0.000 1.543 306 H HN 0.312 nan 8.280 nan 0.000 0.523 307 S N 1.284 117.063 115.700 0.132 0.000 2.593 307 S HA 0.522 4.992 4.470 -0.000 0.000 0.269 307 S C 0.277 174.907 174.600 0.050 0.000 1.334 307 S CA 0.074 58.312 58.200 0.064 0.000 1.015 307 S CB 0.355 63.561 63.200 0.010 0.000 0.912 307 S HN 0.629 nan 8.310 nan 0.000 0.541 308 S N 2.297 117.975 115.700 -0.037 0.000 2.633 308 S HA 0.435 4.905 4.470 -0.000 0.000 0.271 308 S C -2.710 171.726 174.600 -0.272 0.000 1.112 308 S CA -0.854 57.303 58.200 -0.073 0.000 0.828 308 S CB 1.150 64.387 63.200 0.062 0.000 1.086 308 S HN 0.458 nan 8.310 nan 0.000 0.461 309 P HA -0.083 nan 4.420 nan 0.000 0.220 309 P C 1.062 178.076 177.300 -0.477 0.000 1.148 309 P CA 1.233 64.070 63.100 -0.438 0.000 0.803 309 P CB -0.309 31.138 31.700 -0.421 0.000 0.782 310 Y N -0.186 119.851 120.300 -0.439 0.000 2.224 310 Y HA -0.119 4.431 4.550 -0.000 0.000 0.289 310 Y C 2.819 178.084 175.900 -1.057 0.000 1.146 310 Y CA 0.282 57.947 58.100 -0.726 0.000 1.182 310 Y CB -0.933 36.877 38.460 -1.083 0.000 0.983 310 Y HN -0.122 nan 8.280 nan 0.000 0.524 311 L N -0.232 120.372 121.223 -1.032 0.000 2.044 311 L HA -0.190 4.150 4.340 -0.000 0.000 0.205 311 L C 2.075 178.739 176.870 -0.344 0.000 1.075 311 L CA 1.010 55.315 54.840 -0.891 0.000 0.747 311 L CB -0.285 41.496 42.059 -0.464 0.000 0.903 311 L HN 0.188 nan 8.230 nan 0.000 0.435 312 I N 0.647 121.040 120.570 -0.295 0.000 2.208 312 I HA -0.263 3.907 4.170 -0.000 0.000 0.245 312 I C 2.861 178.846 176.117 -0.221 0.000 1.097 312 I CA 1.532 62.698 61.300 -0.225 0.000 1.363 312 I CB -1.894 35.939 38.000 -0.279 0.000 1.051 312 I HN 0.329 nan 8.210 nan 0.000 0.413 313 A N 0.459 123.132 122.820 -0.245 0.000 1.902 313 A HA -0.232 4.088 4.320 -0.000 0.000 0.217 313 A C 2.339 179.903 177.584 -0.032 0.000 1.181 313 A CA 1.186 53.137 52.037 -0.143 0.000 0.623 313 A CB -1.062 17.949 19.000 0.019 0.000 0.818 313 A HN 0.350 nan 8.150 nan 0.000 0.443 314 F N 0.511 120.373 119.950 -0.146 0.000 2.095 314 F HA -0.188 4.339 4.527 -0.000 0.000 0.298 314 F C 2.032 177.768 175.800 -0.107 0.000 1.104 314 F CA 1.825 59.789 58.000 -0.059 0.000 1.232 314 F CB -0.165 38.842 39.000 0.013 0.000 0.987 314 F HN 0.149 nan 8.300 nan 0.000 0.475 315 L N -0.752 120.526 121.223 0.091 0.000 2.012 315 L HA -0.276 4.064 4.340 -0.000 0.000 0.210 315 L C 2.332 179.043 176.870 -0.265 0.000 1.073 315 L CA 1.224 55.971 54.840 -0.155 0.000 0.748 315 L CB -1.071 40.904 42.059 -0.140 0.000 0.891 315 L HN -0.001 nan 8.230 nan 0.000 0.431 316 V N -0.207 119.664 119.914 -0.072 0.000 2.282 316 V HA -0.333 3.787 4.120 -0.000 0.000 0.249 316 V C 2.148 178.247 176.094 0.009 0.000 1.057 316 V CA 2.066 64.391 62.300 0.041 0.000 1.032 316 V CB -0.606 31.224 31.823 0.011 0.000 0.645 316 V HN 0.460 nan 8.190 nan 0.000 0.447 317 D N -0.243 120.119 120.400 -0.064 0.000 2.178 317 D HA -0.096 4.544 4.640 -0.000 0.000 0.201 317 D C 2.079 178.302 176.300 -0.127 0.000 0.980 317 D CA 1.221 55.157 54.000 -0.105 0.000 0.842 317 D CB -0.105 40.562 40.800 -0.222 0.000 0.948 317 D HN 0.424 nan 8.370 nan 0.000 0.472 318 I N -0.072 120.394 120.570 -0.173 0.000 2.163 318 I HA -0.285 3.885 4.170 -0.000 0.000 0.240 318 I C 2.226 178.296 176.117 -0.079 0.000 1.081 318 I CA 0.970 62.189 61.300 -0.135 0.000 1.353 318 I CB -0.417 37.483 38.000 -0.166 0.000 1.054 318 I HN 0.035 nan 8.210 nan 0.000 0.407 319 Y N 0.811 121.110 120.300 -0.002 0.000 2.151 319 Y HA -0.332 4.218 4.550 -0.000 0.000 0.284 319 Y C 2.736 178.594 175.900 -0.071 0.000 1.166 319 Y CA 1.418 59.498 58.100 -0.033 0.000 1.163 319 Y CB -0.247 38.191 38.460 -0.037 0.000 0.974 319 Y HN 0.252 nan 8.280 nan 0.000 0.511 320 E N 0.386 120.637 120.200 0.086 0.000 2.077 320 E HA -0.265 4.085 4.350 -0.000 0.000 0.193 320 E C 1.685 178.275 176.600 -0.017 0.000 0.989 320 E CA 1.383 57.787 56.400 0.008 0.000 0.800 320 E CB -0.121 29.598 29.700 0.031 0.000 0.746 320 E HN 0.338 nan 8.360 nan 0.000 0.452 321 D N -0.242 120.156 120.400 -0.003 0.000 2.178 321 D HA -0.150 4.490 4.640 -0.000 0.000 0.201 321 D C 1.934 178.233 176.300 -0.002 0.000 0.980 321 D CA 1.031 55.031 54.000 -0.001 0.000 0.842 321 D CB 0.045 40.845 40.800 0.000 0.000 0.948 321 D HN 0.238 nan 8.370 nan 0.000 0.472 322 M N -0.596 119.008 119.600 0.007 0.000 2.064 322 M HA -0.100 4.380 4.480 -0.000 0.000 0.260 322 M C 2.335 178.607 176.300 -0.047 0.000 1.073 322 M CA 0.995 56.299 55.300 0.006 0.000 1.124 322 M CB -0.299 32.335 32.600 0.057 0.000 1.326 322 M HN 0.050 nan 8.290 nan 0.000 0.410 323 L N -0.279 120.865 121.223 -0.131 0.000 2.081 323 L HA -0.233 4.107 4.340 -0.000 0.000 0.212 323 L C 2.325 179.101 176.870 -0.156 0.000 1.080 323 L CA 1.148 55.810 54.840 -0.296 0.000 0.754 323 L CB -0.783 40.789 42.059 -0.812 0.000 0.893 323 L HN 0.299 nan 8.230 nan 0.000 0.433 324 E N 0.474 120.638 120.200 -0.061 0.000 2.204 324 E HA -0.122 4.228 4.350 -0.000 0.000 0.195 324 E C 0.791 177.413 176.600 0.036 0.000 0.990 324 E CA 0.790 57.222 56.400 0.054 0.000 0.821 324 E CB 0.078 29.807 29.700 0.048 0.000 0.750 324 E HN 0.368 nan 8.360 nan 0.000 0.477 325 N N 0.689 119.394 118.700 0.009 0.000 2.671 325 N HA 0.054 4.793 4.740 -0.000 0.000 0.303 325 N C -0.670 174.842 175.510 0.005 0.000 1.351 325 N CA 0.705 53.760 53.050 0.008 0.000 0.991 325 N CB 0.530 39.017 38.487 0.001 0.000 1.307 325 N HN 0.202 nan 8.380 nan 0.000 0.512 326 Q N -0.440 119.367 119.800 0.012 0.000 2.398 326 Q HA -0.217 4.123 4.340 -0.000 0.000 0.367 326 Q C 0.924 176.923 176.000 -0.001 0.000 1.337 326 Q CA 1.103 56.912 55.803 0.010 0.000 1.130 326 Q CB -2.905 25.842 28.738 0.015 0.000 1.320 326 Q HN 0.725 nan 8.270 nan 0.000 0.352 327 C N -1.311 117.983 119.300 -0.010 0.000 2.640 327 C HA 0.802 5.262 4.460 -0.000 0.000 0.330 327 C C 0.854 175.839 174.990 -0.008 0.000 1.416 327 C CA -0.108 58.906 59.018 -0.007 0.000 2.396 327 C CB 0.508 28.245 27.740 -0.005 0.000 2.330 327 C HN 1.375 nan 8.230 nan 0.000 0.704 328 D N 0.967 121.364 120.400 -0.005 0.000 2.264 328 D HA 0.415 5.055 4.640 -0.000 0.000 0.250 328 D C 0.260 176.552 176.300 -0.013 0.000 1.113 328 D CA -0.169 53.826 54.000 -0.007 0.000 0.871 328 D CB -0.040 40.758 40.800 -0.004 0.000 1.167 328 D HN 0.842 nan 8.370 nan 0.000 0.447 329 N N 1.005 119.695 118.700 -0.018 0.000 2.920 329 N HA -0.158 4.582 4.740 -0.000 0.000 0.247 329 N C 1.161 176.647 175.510 -0.039 0.000 1.123 329 N CA 0.800 53.834 53.050 -0.027 0.000 0.711 329 N CB -1.102 37.366 38.487 -0.032 0.000 1.065 329 N HN 0.770 nan 8.380 nan 0.000 0.554 330 K N 1.008 121.389 120.400 -0.031 0.000 2.032 330 K HA -0.319 4.001 4.320 -0.000 0.000 0.218 330 K C 2.145 178.716 176.600 -0.048 0.000 1.054 330 K CA 2.926 59.190 56.287 -0.040 0.000 0.941 330 K CB -0.068 32.424 32.500 -0.013 0.000 0.720 330 K HN 0.544 nan 8.250 nan 0.000 0.449 331 E N 1.042 121.223 120.200 -0.031 0.000 2.130 331 E HA -0.277 4.073 4.350 -0.000 0.000 0.196 331 E C 1.588 178.153 176.600 -0.058 0.000 0.998 331 E CA 2.107 58.487 56.400 -0.033 0.000 0.806 331 E CB -0.905 28.781 29.700 -0.022 0.000 0.738 331 E HN 0.651 nan 8.360 nan 0.000 0.459 332 D N -0.664 119.697 120.400 -0.066 0.000 2.097 332 D HA -0.091 4.549 4.640 -0.000 0.000 0.197 332 D C 1.855 178.068 176.300 -0.146 0.000 0.984 332 D CA 1.093 55.040 54.000 -0.088 0.000 0.826 332 D CB -0.013 40.743 40.800 -0.073 0.000 0.973 332 D HN 0.322 nan 8.370 nan 0.000 0.460 333 I N 0.700 121.176 120.570 -0.156 0.000 2.179 333 I HA -0.182 3.988 4.170 -0.000 0.000 0.242 333 I C 2.417 178.369 176.117 -0.276 0.000 1.088 333 I CA 0.705 61.854 61.300 -0.252 0.000 1.357 333 I CB -1.253 36.658 38.000 -0.148 0.000 1.051 333 I HN 0.246 nan 8.210 nan 0.000 0.409 334 L N 1.680 122.803 121.223 -0.166 0.000 2.089 334 L HA -0.249 4.091 4.340 -0.000 0.000 0.213 334 L C 2.103 178.900 176.870 -0.123 0.000 1.079 334 L CA 1.957 56.725 54.840 -0.119 0.000 0.758 334 L CB -0.930 41.096 42.059 -0.055 0.000 0.891 334 L HN 0.280 nan 8.230 nan 0.000 0.433 335 N N -0.284 118.336 118.700 -0.134 0.000 2.216 335 N HA -0.152 4.588 4.740 -0.000 0.000 0.183 335 N C 1.768 177.178 175.510 -0.166 0.000 1.017 335 N CA 1.235 54.214 53.050 -0.119 0.000 0.861 335 N CB -0.166 38.262 38.487 -0.098 0.000 0.986 335 N HN 0.495 nan 8.380 nan 0.000 0.428 336 K N 1.041 121.268 120.400 -0.287 0.000 2.057 336 K HA -0.029 4.291 4.320 -0.000 0.000 0.207 336 K C 2.090 178.517 176.600 -0.289 0.000 1.049 336 K CA 1.125 57.177 56.287 -0.392 0.000 0.931 336 K CB -0.071 31.923 32.500 -0.842 0.000 0.714 336 K HN 0.102 nan 8.250 nan 0.000 0.440 337 A N 1.738 124.397 122.820 -0.268 0.000 1.835 337 A HA -0.167 4.153 4.320 -0.000 0.000 0.215 337 A C 2.157 179.729 177.584 -0.021 0.000 1.199 337 A CA 1.338 53.367 52.037 -0.013 0.000 0.615 337 A CB -0.921 18.088 19.000 0.015 0.000 0.838 337 A HN 0.167 nan 8.150 nan 0.000 0.444 338 L N -0.605 120.593 121.223 -0.043 0.000 2.021 338 L HA -0.292 4.048 4.340 -0.000 0.000 0.215 338 L C 3.147 179.992 176.870 -0.041 0.000 1.074 338 L CA 2.207 57.028 54.840 -0.032 0.000 0.760 338 L CB -1.265 40.773 42.059 -0.034 0.000 0.889 338 L HN 0.663 nan 8.230 nan 0.000 0.433 339 E N 0.652 120.818 120.200 -0.056 0.000 2.097 339 E HA -0.229 4.121 4.350 -0.000 0.000 0.196 339 E C 2.048 178.614 176.600 -0.057 0.000 1.000 339 E CA 1.888 58.255 56.400 -0.054 0.000 0.804 339 E CB -0.925 28.739 29.700 -0.061 0.000 0.740 339 E HN 0.543 nan 8.360 nan 0.000 0.454 340 L N -0.381 120.810 121.223 -0.054 0.000 2.056 340 L HA -0.148 4.192 4.340 -0.000 0.000 0.207 340 L C 2.930 179.697 176.870 -0.171 0.000 1.078 340 L CA 1.241 56.028 54.840 -0.089 0.000 0.749 340 L CB -0.456 41.580 42.059 -0.038 0.000 0.901 340 L HN 0.471 nan 8.230 nan 0.000 0.433 341 C N -0.041 119.180 119.300 -0.131 0.000 2.398 341 C HA -0.214 4.246 4.460 -0.000 0.000 0.276 341 C C 2.800 177.729 174.990 -0.101 0.000 1.222 341 C CA 1.227 60.166 59.018 -0.132 0.000 1.746 341 C CB -0.664 27.086 27.740 0.017 0.000 2.039 341 C HN 0.511 nan 8.230 nan 0.000 0.470 342 E N 0.776 120.944 120.200 -0.054 0.000 2.150 342 E HA -0.094 4.256 4.350 -0.000 0.000 0.193 342 E C 1.812 178.376 176.600 -0.061 0.000 0.985 342 E CA 1.110 57.492 56.400 -0.030 0.000 0.814 342 E CB -0.386 29.302 29.700 -0.020 0.000 0.752 342 E HN 0.631 nan 8.360 nan 0.000 0.466 343 I N -0.062 120.449 120.570 -0.099 0.000 2.286 343 I HA -0.265 3.905 4.170 -0.000 0.000 0.248 343 I C 2.196 178.223 176.117 -0.150 0.000 1.115 343 I CA 0.733 61.968 61.300 -0.107 0.000 1.392 343 I CB -0.232 37.700 38.000 -0.114 0.000 1.065 343 I HN 0.146 nan 8.210 nan 0.000 0.418 344 L N 0.478 121.543 121.223 -0.262 0.000 2.005 344 L HA -0.192 4.148 4.340 -0.000 0.000 0.207 344 L C 2.898 179.681 176.870 -0.144 0.000 1.072 344 L CA 1.465 56.067 54.840 -0.397 0.000 0.744 344 L CB -0.663 40.763 42.059 -1.055 0.000 0.895 344 L HN 0.229 nan 8.230 nan 0.000 0.433 345 A N -0.013 122.793 122.820 -0.023 0.000 1.865 345 A HA -0.227 4.093 4.320 -0.000 0.000 0.217 345 A C 2.485 180.108 177.584 0.066 0.000 1.191 345 A CA 2.231 54.345 52.037 0.128 0.000 0.623 345 A CB -0.565 18.521 19.000 0.142 0.000 0.826 345 A HN 0.247 nan 8.150 nan 0.000 0.444 346 K N -0.617 119.794 120.400 0.018 0.000 2.148 346 K HA -0.059 4.261 4.320 -0.000 0.000 0.204 346 K C 1.673 178.271 176.600 -0.003 0.000 1.050 346 K CA 1.739 58.031 56.287 0.008 0.000 0.942 346 K CB -0.381 32.116 32.500 -0.005 0.000 0.724 346 K HN 0.982 nan 8.250 nan 0.000 0.446 347 E N -2.229 117.957 120.200 -0.023 0.000 2.608 347 E HA 0.183 4.533 4.350 -0.000 0.000 0.204 347 E C 1.630 178.204 176.600 -0.044 0.000 0.884 347 E CA -0.363 56.020 56.400 -0.029 0.000 1.533 347 E CB 0.165 29.844 29.700 -0.034 0.000 1.559 347 E HN -0.019 nan 8.360 nan 0.000 0.864 348 K N 0.650 121.005 120.400 -0.074 0.000 2.098 348 K HA 0.027 4.347 4.320 -0.000 0.000 0.203 348 K C 0.253 176.808 176.600 -0.075 0.000 1.051 348 K CA 1.132 57.360 56.287 -0.099 0.000 0.957 348 K CB 0.211 32.615 32.500 -0.160 0.000 0.738 348 K HN 0.002 nan 8.250 nan 0.000 0.447 349 D N 0.905 121.282 120.400 -0.038 0.000 2.861 349 D HA 0.042 4.682 4.640 -0.000 0.000 0.357 349 D C 0.800 177.206 176.300 0.177 0.000 1.250 349 D CA -0.032 54.019 54.000 0.085 0.000 0.802 349 D CB 0.372 41.297 40.800 0.210 0.000 1.141 349 D HN 0.103 nan 8.370 nan 0.000 0.489 350 T N -1.277 113.336 114.554 0.097 0.000 2.699 350 T HA -0.248 4.102 4.350 -0.000 0.000 0.268 350 T C 2.115 176.884 174.700 0.116 0.000 1.036 350 T CA 0.749 62.910 62.100 0.101 0.000 1.147 350 T CB -0.418 68.481 68.868 0.052 0.000 0.862 350 T HN 0.407 nan 8.240 nan 0.000 0.446 351 I N 0.483 121.109 120.570 0.094 0.000 2.623 351 I HA -0.116 4.054 4.170 -0.000 0.000 0.261 351 I C 2.279 178.446 176.117 0.083 0.000 1.204 351 I CA 1.232 62.576 61.300 0.073 0.000 1.444 351 I CB -0.046 37.986 38.000 0.054 0.000 1.094 351 I HN 0.156 nan 8.210 nan 0.000 0.451 352 R N 0.181 120.772 120.500 0.151 0.000 2.546 352 R HA 0.058 4.398 4.340 -0.000 0.000 0.320 352 R C 1.840 178.274 176.300 0.222 0.000 1.021 352 R CA -0.076 56.100 56.100 0.126 0.000 1.088 352 R CB 0.237 30.571 30.300 0.056 0.000 1.278 352 R HN 0.371 nan 8.270 nan 0.000 0.557 353 K N 0.707 121.245 120.400 0.230 0.000 2.059 353 K HA -0.236 4.084 4.320 -0.000 0.000 0.212 353 K C 0.938 177.649 176.600 0.186 0.000 1.050 353 K CA 1.859 58.286 56.287 0.234 0.000 0.927 353 K CB -0.091 32.495 32.500 0.144 0.000 0.714 353 K HN 0.201 nan 8.250 nan 0.000 0.447 354 E N -0.326 119.947 120.200 0.122 0.000 2.204 354 E HA -0.195 4.155 4.350 -0.000 0.000 0.194 354 E C 1.923 178.587 176.600 0.107 0.000 0.989 354 E CA 1.066 57.522 56.400 0.094 0.000 0.824 354 E CB -0.228 29.502 29.700 0.050 0.000 0.756 354 E HN 0.436 nan 8.360 nan 0.000 0.477 355 Y N -0.057 120.219 120.300 -0.040 0.000 2.163 355 Y HA -0.213 4.336 4.550 -0.000 0.000 0.288 355 Y C 1.618 177.493 175.900 -0.042 0.000 1.136 355 Y CA 1.485 59.515 58.100 -0.117 0.000 1.147 355 Y CB -0.533 37.699 38.460 -0.380 0.000 0.987 355 Y HN 0.042 nan 8.280 nan 0.000 0.509 356 W N 0.749 122.027 121.300 -0.037 0.000 2.358 356 W HA -0.158 4.502 4.660 -0.000 0.000 0.303 356 W C 2.470 178.918 176.519 -0.119 0.000 1.208 356 W CA 0.958 58.223 57.345 -0.134 0.000 1.274 356 W CB -0.179 29.283 29.460 0.002 0.000 1.138 356 W HN -0.155 nan 8.180 nan 0.000 0.515 357 R N -0.355 120.253 120.500 0.180 0.000 2.096 357 R HA -0.210 4.130 4.340 -0.000 0.000 0.235 357 R C 1.958 178.296 176.300 0.063 0.000 1.127 357 R CA 1.636 57.800 56.100 0.106 0.000 0.968 357 R CB -1.446 28.914 30.300 0.100 0.000 0.861 357 R HN 0.400 nan 8.270 nan 0.000 0.440 358 Y N 1.488 121.731 120.300 -0.094 0.000 2.200 358 Y HA -0.147 4.403 4.550 -0.000 0.000 0.290 358 Y C 2.067 177.870 175.900 -0.163 0.000 1.137 358 Y CA 1.058 59.080 58.100 -0.130 0.000 1.163 358 Y CB -0.206 38.156 38.460 -0.164 0.000 0.988 358 Y HN -0.169 nan 8.280 nan 0.000 0.518 359 I N 0.744 121.028 120.570 -0.477 0.000 2.179 359 I HA -0.199 3.971 4.170 -0.000 0.000 0.242 359 I C 2.712 178.686 176.117 -0.237 0.000 1.088 359 I CA 1.555 62.561 61.300 -0.490 0.000 1.357 359 I CB -1.967 35.858 38.000 -0.292 0.000 1.051 359 I HN 0.431 nan 8.210 nan 0.000 0.409 360 G N 0.980 109.725 108.800 -0.091 0.000 2.491 360 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.218 360 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.218 360 G C 1.856 176.716 174.900 -0.068 0.000 1.180 360 G CA 0.591 45.667 45.100 -0.040 0.000 0.774 360 G HN 0.313 nan 8.290 nan 0.000 0.562 361 R N 0.313 120.764 120.500 -0.081 0.000 2.103 361 R HA -0.102 4.238 4.340 -0.000 0.000 0.242 361 R C 3.012 179.245 176.300 -0.111 0.000 1.142 361 R CA 1.613 57.671 56.100 -0.070 0.000 0.960 361 R CB -0.552 29.724 30.300 -0.039 0.000 0.858 361 R HN 0.356 nan 8.270 nan 0.000 0.439 362 S N 1.228 116.798 115.700 -0.217 0.000 2.370 362 S HA -0.104 4.366 4.470 -0.000 0.000 0.226 362 S C 2.033 176.558 174.600 -0.125 0.000 1.033 362 S CA 1.078 59.142 58.200 -0.227 0.000 1.011 362 S CB -0.199 62.762 63.200 -0.399 0.000 0.852 362 S HN 0.221 nan 8.310 nan 0.000 0.457 363 L N 1.257 122.439 121.223 -0.069 0.000 2.027 363 L HA -0.166 4.174 4.340 -0.000 0.000 0.206 363 L C 3.033 179.943 176.870 0.067 0.000 1.074 363 L CA 1.151 56.027 54.840 0.059 0.000 0.745 363 L CB -0.910 41.192 42.059 0.072 0.000 0.898 363 L HN 0.269 nan 8.230 nan 0.000 0.433 364 Q N -0.188 119.617 119.800 0.009 0.000 2.030 364 Q HA -0.205 4.135 4.340 -0.000 0.000 0.204 364 Q C 2.456 178.443 176.000 -0.022 0.000 0.986 364 Q CA 1.752 57.557 55.803 0.004 0.000 0.843 364 Q CB -0.791 27.941 28.738 -0.012 0.000 0.904 364 Q HN 0.843 nan 8.270 nan 0.000 0.420 365 S N -0.496 115.173 115.700 -0.052 0.000 2.603 365 S HA 0.008 4.478 4.470 -0.000 0.000 0.229 365 S C 1.573 176.100 174.600 -0.122 0.000 0.972 365 S CA 1.202 59.361 58.200 -0.069 0.000 0.935 365 S CB -0.000 63.163 63.200 -0.062 0.000 0.769 365 S HN 0.290 nan 8.310 nan 0.000 0.536 366 K N 1.158 121.439 120.400 -0.198 0.000 2.335 366 K HA 0.198 4.518 4.320 -0.000 0.000 0.195 366 K C -0.531 175.698 176.600 -0.619 0.000 1.058 366 K CA 0.476 56.506 56.287 -0.428 0.000 0.988 366 K CB 0.183 32.343 32.500 -0.568 0.000 0.880 366 K HN 0.592 nan 8.250 nan 0.000 0.513 367 H N -0.703 118.352 119.070 -0.026 0.000 2.569 367 H HA 0.536 5.092 4.556 -0.000 0.000 0.247 367 H C -1.189 174.125 175.328 -0.023 0.000 1.346 367 H CA -0.521 55.514 56.048 -0.021 0.000 1.502 367 H CB 1.218 30.968 29.762 -0.020 0.000 1.512 367 H HN -0.062 nan 8.280 nan 0.000 0.502 368 S N 0.000 115.726 115.700 0.044 0.000 2.498 368 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 368 S CA 0.000 58.214 58.200 0.023 0.000 1.107 368 S CB 0.000 63.205 63.200 0.008 0.000 0.593 368 S HN 0.000 nan 8.310 nan 0.000 0.517