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 1ft2_1_A DATA FIRST_RESID 55 DATA SEQUENCE FLSLDSPTYV LYRDRAEWAD IDPVPQNDGP SPVVQIIYSE KFRDVYDYFR DATA SEQUENCE AVLQRDERSE RAFKLTRDAI ELNAANYTVW HFRRVLLRSL QKDLQEEMNY DATA SEQUENCE IIAIIEEQPK NYQVWHHRRV LVEWLKDPSQ ELEFIADILN QDAKNYHAWQ DATA SEQUENCE HRQWVIQEFR LWDNELQYVD QLLKEDVRNN SVWNQRHFVI SNTTGYSDRA DATA SEQUENCE VLEREVQYTL EMIKLVPHNE SAWNYLKGIL QDRGLSRYPN LLNQLLDLQP DATA SEQUENCE SHSSPYLIAF LVDIYEDMLE NQCDNKEDIL NKALELCEIL AKEKDTIRKE DATA SEQUENCE YWRYIGRSLQ SKHSR 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 0.000 175.826 175.800 0.043 0.000 0.967 55 F CA 0.000 58.019 58.000 0.031 0.000 1.383 55 F CB 0.000 39.017 39.000 0.028 0.000 1.145 56 L N 2.217 123.632 121.223 0.319 0.000 2.407 56 L HA 0.385 4.725 4.340 0.000 0.000 0.282 56 L C 0.385 177.413 176.870 0.263 0.000 1.110 56 L CA 0.166 55.143 54.840 0.228 0.000 0.863 56 L CB 0.108 42.246 42.059 0.132 0.000 1.207 56 L HN 0.327 nan 8.230 nan 0.000 0.454 57 S N 3.670 119.475 115.700 0.175 0.000 2.572 57 S HA 0.092 4.562 4.470 0.000 0.000 0.279 57 S C 1.446 176.055 174.600 0.017 0.000 1.341 57 S CA -0.329 57.924 58.200 0.090 0.000 1.043 57 S CB 0.467 63.691 63.200 0.039 0.000 0.887 57 S HN 0.662 nan 8.310 nan 0.000 0.516 58 L N 2.515 123.631 121.223 -0.178 0.000 2.450 58 L HA -0.014 4.326 4.340 0.000 0.000 0.224 58 L C 1.093 177.688 176.870 -0.460 0.000 1.149 58 L CA 0.895 55.372 54.840 -0.605 0.000 0.816 58 L CB -0.171 41.645 42.059 -0.405 0.000 0.932 58 L HN 0.634 nan 8.230 nan 0.000 0.449 59 D N -1.817 118.472 120.400 -0.185 0.000 2.398 59 D HA 0.033 4.673 4.640 0.000 0.000 0.210 59 D C 0.901 177.188 176.300 -0.021 0.000 1.094 59 D CA 0.163 54.105 54.000 -0.096 0.000 0.839 59 D CB 0.372 41.139 40.800 -0.055 0.000 0.963 59 D HN 0.013 nan 8.370 nan 0.000 0.506 60 S N 2.298 118.013 115.700 0.026 0.000 2.552 60 S HA 0.029 4.499 4.470 0.000 0.000 0.289 60 S C -1.038 173.615 174.600 0.089 0.000 1.304 60 S CA -0.929 57.318 58.200 0.078 0.000 1.063 60 S CB 1.206 64.484 63.200 0.131 0.000 0.848 60 S HN -0.048 nan 8.310 nan 0.000 0.499 61 P HA -0.062 nan 4.420 nan 0.000 0.220 61 P C 0.872 178.211 177.300 0.064 0.000 1.148 61 P CA 1.242 64.373 63.100 0.053 0.000 0.803 61 P CB -0.431 31.290 31.700 0.035 0.000 0.782 62 T N -4.994 109.601 114.554 0.067 0.000 3.163 62 T HA 0.061 4.411 4.350 0.000 0.000 0.252 62 T C 0.438 175.170 174.700 0.053 0.000 1.056 62 T CA -0.653 61.475 62.100 0.047 0.000 0.947 62 T CB -1.189 67.695 68.868 0.027 0.000 1.016 62 T HN -0.009 nan 8.240 nan 0.000 0.554 63 Y N 2.087 122.373 120.300 -0.024 0.000 2.610 63 Y HA 0.404 4.954 4.550 0.000 0.000 0.332 63 Y C -0.509 175.351 175.900 -0.067 0.000 1.201 63 Y CA -0.487 57.587 58.100 -0.044 0.000 1.465 63 Y CB 0.476 38.919 38.460 -0.029 0.000 1.283 63 Y HN -0.003 nan 8.280 nan 0.000 0.563 64 V N 7.717 127.186 119.914 -0.742 0.000 2.604 64 V HA 0.266 4.386 4.120 0.000 0.000 0.305 64 V C -0.203 175.409 176.094 -0.804 0.000 1.043 64 V CA -1.282 60.682 62.300 -0.561 0.000 0.888 64 V CB 1.763 33.358 31.823 -0.379 0.000 0.995 64 V HN 0.709 nan 8.190 nan 0.000 0.429 65 L N 3.335 124.306 121.223 -0.420 0.000 2.485 65 L HA 0.112 4.452 4.340 0.000 0.000 0.275 65 L C 0.989 177.583 176.870 -0.460 0.000 1.207 65 L CA 0.134 54.789 54.840 -0.309 0.000 0.855 65 L CB 0.145 42.155 42.059 -0.082 0.000 1.114 65 L HN 0.690 nan 8.230 nan 0.000 0.485 66 Y N 1.588 121.559 120.300 -0.548 0.000 2.333 66 Y HA -0.223 4.327 4.550 0.000 0.000 0.290 66 Y C 2.410 177.804 175.900 -0.843 0.000 1.144 66 Y CA 1.420 58.951 58.100 -0.947 0.000 1.228 66 Y CB -0.288 37.251 38.460 -1.534 0.000 0.985 66 Y HN 0.561 nan 8.280 nan 0.000 0.542 67 R N -0.446 119.869 120.500 -0.309 0.000 2.235 67 R HA -0.052 4.288 4.340 0.000 0.000 0.213 67 R C 0.199 176.498 176.300 -0.003 0.000 1.059 67 R CA 1.692 57.803 56.100 0.018 0.000 0.997 67 R CB -0.095 30.302 30.300 0.163 0.000 0.884 67 R HN 0.136 nan 8.270 nan 0.000 0.462 68 D N 0.437 120.777 120.400 -0.101 0.000 2.479 68 D HA 0.118 4.758 4.640 0.000 0.000 0.218 68 D C -0.349 175.886 176.300 -0.109 0.000 1.177 68 D CA -0.065 53.888 54.000 -0.078 0.000 0.830 68 D CB 0.513 41.264 40.800 -0.082 0.000 1.014 68 D HN 0.172 nan 8.370 nan 0.000 0.503 69 R N 0.518 120.932 120.500 -0.144 0.000 2.297 69 R HA 0.526 4.866 4.340 0.000 0.000 0.308 69 R C 1.050 177.366 176.300 0.027 0.000 1.029 69 R CA -0.267 55.771 56.100 -0.103 0.000 0.929 69 R CB 1.581 31.788 30.300 -0.155 0.000 1.046 69 R HN -0.116 nan 8.270 nan 0.000 0.461 70 A N 3.489 126.310 122.820 0.002 0.000 1.877 70 A HA -0.203 4.117 4.320 0.000 0.000 0.216 70 A C 1.544 179.141 177.584 0.021 0.000 1.186 70 A CA 1.401 53.445 52.037 0.012 0.000 0.620 70 A CB -0.259 18.729 19.000 -0.019 0.000 0.822 70 A HN 0.825 nan 8.150 nan 0.000 0.443 71 E N -1.210 118.984 120.200 -0.010 0.000 2.273 71 E HA -0.239 4.111 4.350 0.000 0.000 0.198 71 E C 1.078 177.554 176.600 -0.207 0.000 1.002 71 E CA 1.478 57.800 56.400 -0.129 0.000 0.828 71 E CB -0.333 29.244 29.700 -0.204 0.000 0.747 71 E HN 0.908 nan 8.360 nan 0.000 0.491 72 W N -0.369 120.921 121.300 -0.017 0.000 3.127 72 W HA 0.493 5.154 4.660 0.000 0.000 0.344 72 W C 1.995 178.582 176.519 0.113 0.000 1.151 72 W CA 0.058 57.441 57.345 0.063 0.000 1.765 72 W CB 0.045 29.523 29.460 0.031 0.000 1.085 72 W HN 0.052 nan 8.180 nan 0.000 0.596 73 A N 1.461 124.411 122.820 0.217 0.000 1.927 73 A HA -0.318 4.003 4.320 0.000 0.000 0.220 73 A C 1.923 179.592 177.584 0.142 0.000 1.185 73 A CA 2.408 54.542 52.037 0.162 0.000 0.639 73 A CB -0.908 18.142 19.000 0.084 0.000 0.820 73 A HN 0.462 nan 8.150 nan 0.000 0.451 74 D N -0.732 119.728 120.400 0.100 0.000 2.218 74 D HA -0.080 4.560 4.640 0.000 0.000 0.204 74 D C 0.906 177.258 176.300 0.087 0.000 0.976 74 D CA 0.573 54.612 54.000 0.065 0.000 0.853 74 D CB -0.223 40.589 40.800 0.020 0.000 0.939 74 D HN 0.492 nan 8.370 nan 0.000 0.481 75 I N 1.707 122.373 120.570 0.161 0.000 2.365 75 I HA 0.015 4.186 4.170 0.000 0.000 0.291 75 I C -0.619 175.561 176.117 0.104 0.000 1.004 75 I CA -0.516 60.875 61.300 0.152 0.000 1.311 75 I CB 1.104 39.250 38.000 0.244 0.000 1.401 75 I HN -0.271 nan 8.210 nan 0.000 0.491 76 D N 9.863 130.263 120.400 -0.001 0.000 2.393 76 D HA 0.229 4.869 4.640 0.000 0.000 0.232 76 D C -1.998 174.175 176.300 -0.212 0.000 1.192 76 D CA -1.073 52.884 54.000 -0.071 0.000 0.882 76 D CB 0.688 41.463 40.800 -0.042 0.000 1.038 76 D HN 0.313 nan 8.370 nan 0.000 0.499 77 P HA -0.074 nan 4.420 nan 0.000 0.269 77 P C -0.357 176.762 177.300 -0.302 0.000 1.205 77 P CA -0.171 62.529 63.100 -0.666 0.000 0.780 77 P CB 0.889 32.012 31.700 -0.962 0.000 0.858 78 V N 3.927 123.693 119.914 -0.246 0.000 2.350 78 V HA 0.281 4.402 4.120 0.000 0.000 0.285 78 V C -1.873 174.173 176.094 -0.080 0.000 1.014 78 V CA -1.853 60.370 62.300 -0.129 0.000 0.831 78 V CB 1.344 33.103 31.823 -0.106 0.000 1.000 78 V HN 0.588 nan 8.190 nan 0.000 0.433 79 P HA 0.160 nan 4.420 nan 0.000 0.278 79 P C -0.708 176.602 177.300 0.017 0.000 1.238 79 P CA -0.400 62.699 63.100 -0.002 0.000 0.794 79 P CB 1.105 32.810 31.700 0.009 0.000 0.955 80 Q N 2.255 122.081 119.800 0.043 0.000 2.352 80 Q HA 0.081 4.421 4.340 0.000 0.000 0.260 80 Q C -0.412 175.622 176.000 0.058 0.000 0.976 80 Q CA -0.149 55.688 55.803 0.057 0.000 0.881 80 Q CB 0.271 29.057 28.738 0.081 0.000 1.235 80 Q HN 0.331 nan 8.270 nan 0.000 0.419 81 N N 2.706 121.435 118.700 0.049 0.000 2.446 81 N HA 0.136 4.876 4.740 0.000 0.000 0.265 81 N C -1.109 174.429 175.510 0.046 0.000 0.975 81 N CA -0.354 52.721 53.050 0.042 0.000 0.928 81 N CB 1.323 39.827 38.487 0.029 0.000 1.160 81 N HN 0.489 nan 8.380 nan 0.000 0.495 82 D N 2.569 122.996 120.400 0.046 0.000 2.395 82 D HA 0.265 4.905 4.640 0.000 0.000 0.213 82 D C 0.623 176.938 176.300 0.026 0.000 1.110 82 D CA 0.533 54.557 54.000 0.040 0.000 0.835 82 D CB 0.202 41.027 40.800 0.041 0.000 0.965 82 D HN 0.820 nan 8.370 nan 0.000 0.505 83 G N 2.031 110.845 108.800 0.023 0.000 2.631 83 G HA2 -0.182 3.779 3.960 0.000 0.000 0.504 83 G HA3 -0.182 3.779 3.960 0.000 0.000 0.504 83 G C -1.797 173.111 174.900 0.013 0.000 1.306 83 G CA -0.294 44.816 45.100 0.017 0.000 0.897 83 G HN -0.045 nan 8.290 nan 0.000 0.520 84 P HA 0.108 nan 4.420 nan 0.000 0.222 84 P C 0.683 177.985 177.300 0.003 0.000 1.153 84 P CA 1.675 64.779 63.100 0.007 0.000 0.798 84 P CB 0.123 31.827 31.700 0.006 0.000 0.796 85 S N -0.774 114.928 115.700 0.002 0.000 2.312 85 S HA 0.487 4.958 4.470 0.000 0.000 0.173 85 S C -2.741 171.857 174.600 -0.004 0.000 1.488 85 S CA -1.350 56.849 58.200 -0.002 0.000 1.239 85 S CB 0.226 63.424 63.200 -0.003 0.000 1.215 85 S HN -0.098 nan 8.310 nan 0.000 0.438 86 P HA 0.250 nan 4.420 nan 0.000 0.269 86 P C -0.268 177.022 177.300 -0.016 0.000 1.205 86 P CA -0.345 62.749 63.100 -0.009 0.000 0.780 86 P CB 0.430 32.120 31.700 -0.017 0.000 0.858 87 V N -1.720 118.185 119.914 -0.016 0.000 3.078 87 V HA 0.510 4.631 4.120 0.000 0.000 0.311 87 V C 0.352 176.430 176.094 -0.027 0.000 1.138 87 V CA -0.855 61.434 62.300 -0.020 0.000 1.007 87 V CB 1.580 33.397 31.823 -0.010 0.000 1.045 87 V HN 0.659 nan 8.190 nan 0.000 0.432 88 V N -1.319 118.575 119.914 -0.034 0.000 4.931 88 V HA -0.239 3.882 4.120 0.000 0.000 0.254 88 V C 0.164 176.218 176.094 -0.068 0.000 0.620 88 V CA 1.774 64.047 62.300 -0.044 0.000 0.715 88 V CB -2.439 29.370 31.823 -0.023 0.000 0.589 88 V HN 1.646 nan 8.190 nan 0.000 0.982 89 Q N 0.794 120.539 119.800 -0.092 0.000 2.322 89 Q HA 0.684 5.025 4.340 0.000 0.000 0.256 89 Q C 0.022 175.868 176.000 -0.256 0.000 0.960 89 Q CA -0.934 54.782 55.803 -0.145 0.000 0.934 89 Q CB 1.190 29.862 28.738 -0.109 0.000 1.200 89 Q HN 0.835 nan 8.270 nan 0.000 0.435 90 I N 4.180 124.491 120.570 -0.432 0.000 2.474 90 I HA 0.098 4.268 4.170 0.000 0.000 0.287 90 I C 0.115 175.726 176.117 -0.843 0.000 1.048 90 I CA -0.608 60.311 61.300 -0.634 0.000 1.383 90 I CB 0.834 38.358 38.000 -0.794 0.000 1.412 90 I HN 0.584 nan 8.210 nan 0.000 0.531 91 I N 7.331 127.587 120.570 -0.523 0.000 2.227 91 I HA 0.125 4.296 4.170 0.000 0.000 0.297 91 I C 0.036 175.941 176.117 -0.353 0.000 1.173 91 I CA -0.420 60.658 61.300 -0.370 0.000 1.356 91 I CB -1.554 36.328 38.000 -0.197 0.000 1.485 91 I HN 0.366 nan 8.210 nan 0.000 0.604 92 Y N 2.598 122.782 120.300 -0.193 0.000 2.607 92 Y HA 0.056 4.607 4.550 0.000 0.000 0.348 92 Y C 1.691 177.525 175.900 -0.110 0.000 1.261 92 Y CA -0.098 57.842 58.100 -0.267 0.000 1.480 92 Y CB 0.175 38.489 38.460 -0.244 0.000 1.358 92 Y HN 0.561 nan 8.280 nan 0.000 0.630 93 S N -0.085 115.681 115.700 0.110 0.000 2.624 93 S HA 0.103 4.573 4.470 0.000 0.000 0.263 93 S C 1.117 175.818 174.600 0.169 0.000 1.287 93 S CA -0.378 57.888 58.200 0.109 0.000 0.990 93 S CB 1.046 64.309 63.200 0.106 0.000 0.950 93 S HN 0.827 nan 8.310 nan 0.000 0.561 94 E N 0.778 121.056 120.200 0.131 0.000 2.072 94 E HA -0.148 4.203 4.350 0.000 0.000 0.191 94 E C 1.793 178.495 176.600 0.170 0.000 0.985 94 E CA 1.002 57.486 56.400 0.140 0.000 0.801 94 E CB -0.138 29.626 29.700 0.106 0.000 0.750 94 E HN 0.669 nan 8.360 nan 0.000 0.452 95 K N -0.095 120.403 120.400 0.164 0.000 2.032 95 K HA -0.178 4.143 4.320 0.000 0.000 0.209 95 K C 2.057 178.773 176.600 0.193 0.000 1.048 95 K CA 1.445 57.836 56.287 0.175 0.000 0.927 95 K CB -0.371 32.181 32.500 0.086 0.000 0.712 95 K HN 0.121 nan 8.250 nan 0.000 0.441 96 F N 2.133 122.113 119.950 0.050 0.000 2.043 96 F HA -0.253 4.274 4.527 0.000 0.000 0.297 96 F C 2.601 178.399 175.800 -0.002 0.000 1.121 96 F CA 1.717 59.723 58.000 0.010 0.000 1.199 96 F CB -0.274 38.697 39.000 -0.048 0.000 0.968 96 F HN -0.111 nan 8.300 nan 0.000 0.478 97 R N 0.166 120.868 120.500 0.336 0.000 2.091 97 R HA -0.236 4.104 4.340 0.000 0.000 0.238 97 R C 2.085 178.481 176.300 0.161 0.000 1.136 97 R CA 2.142 58.355 56.100 0.189 0.000 0.959 97 R CB -0.756 29.665 30.300 0.202 0.000 0.856 97 R HN 0.509 nan 8.270 nan 0.000 0.437 98 D N -0.649 119.855 120.400 0.173 0.000 2.087 98 D HA -0.161 4.479 4.640 0.000 0.000 0.192 98 D C 1.848 178.235 176.300 0.145 0.000 0.993 98 D CA 1.872 55.983 54.000 0.185 0.000 0.828 98 D CB -0.077 40.829 40.800 0.176 0.000 0.968 98 D HN 0.066 nan 8.370 nan 0.000 0.448 99 V N -0.313 119.625 119.914 0.040 0.000 2.252 99 V HA -0.294 3.826 4.120 0.000 0.000 0.249 99 V C 2.181 178.134 176.094 -0.235 0.000 1.056 99 V CA 1.966 64.137 62.300 -0.214 0.000 1.022 99 V CB -0.829 30.856 31.823 -0.229 0.000 0.641 99 V HN 0.350 nan 8.190 nan 0.000 0.445 100 Y N 0.019 120.165 120.300 -0.256 0.000 2.352 100 Y HA -0.164 4.387 4.550 0.000 0.000 0.292 100 Y C 2.357 178.207 175.900 -0.082 0.000 1.136 100 Y CA 1.422 59.398 58.100 -0.207 0.000 1.227 100 Y CB -0.459 37.817 38.460 -0.307 0.000 0.991 100 Y HN 0.324 nan 8.280 nan 0.000 0.545 101 D N -1.545 118.897 120.400 0.071 0.000 2.178 101 D HA -0.165 4.476 4.640 0.000 0.000 0.202 101 D C 1.610 177.817 176.300 -0.155 0.000 0.974 101 D CA 1.340 55.334 54.000 -0.011 0.000 0.841 101 D CB -0.233 40.579 40.800 0.020 0.000 0.953 101 D HN 0.333 nan 8.370 nan 0.000 0.478 102 Y N -0.968 119.222 120.300 -0.184 0.000 2.397 102 Y HA 0.029 4.579 4.550 0.001 0.000 0.292 102 Y C 1.942 177.688 175.900 -0.257 0.000 1.115 102 Y CA 0.139 58.086 58.100 -0.256 0.000 1.208 102 Y CB -0.390 37.755 38.460 -0.525 0.000 1.046 102 Y HN -0.080 nan 8.280 nan 0.000 0.552 103 F N 1.143 120.891 119.950 -0.336 0.000 2.095 103 F HA -0.223 4.305 4.527 0.000 0.000 0.298 103 F C 2.248 177.853 175.800 -0.325 0.000 1.104 103 F CA 1.615 59.370 58.000 -0.409 0.000 1.232 103 F CB -0.252 38.371 39.000 -0.628 0.000 0.987 103 F HN -0.177 nan 8.300 nan 0.000 0.475 104 R N 0.172 120.604 120.500 -0.112 0.000 2.117 104 R HA -0.190 4.150 4.340 0.000 0.000 0.243 104 R C 2.376 178.534 176.300 -0.237 0.000 1.143 104 R CA 1.276 57.283 56.100 -0.154 0.000 0.968 104 R CB -0.843 29.430 30.300 -0.045 0.000 0.863 104 R HN 0.445 nan 8.270 nan 0.000 0.444 105 A N 0.308 122.995 122.820 -0.221 0.000 1.930 105 A HA -0.045 4.275 4.320 0.000 0.000 0.215 105 A C 2.308 179.793 177.584 -0.164 0.000 1.176 105 A CA 0.835 52.766 52.037 -0.176 0.000 0.632 105 A CB -0.291 18.601 19.000 -0.179 0.000 0.819 105 A HN 0.115 nan 8.150 nan 0.000 0.445 106 V N -0.432 119.353 119.914 -0.215 0.000 2.307 106 V HA -0.190 3.930 4.120 0.000 0.000 0.245 106 V C 2.480 178.306 176.094 -0.446 0.000 1.045 106 V CA 1.970 64.141 62.300 -0.216 0.000 1.024 106 V CB -0.437 31.285 31.823 -0.167 0.000 0.651 106 V HN 0.568 nan 8.190 nan 0.000 0.449 107 L N -0.276 120.429 121.223 -0.864 0.000 2.056 107 L HA -0.193 4.147 4.340 0.000 0.000 0.207 107 L C 2.492 179.144 176.870 -0.364 0.000 1.078 107 L CA 2.200 56.466 54.840 -0.956 0.000 0.749 107 L CB -0.710 40.668 42.059 -1.135 0.000 0.901 107 L HN 0.398 nan 8.230 nan 0.000 0.433 108 Q N 0.009 119.650 119.800 -0.264 0.000 2.030 108 Q HA -0.243 4.097 4.340 0.000 0.000 0.204 108 Q C 1.875 177.836 176.000 -0.065 0.000 0.986 108 Q CA 2.147 57.875 55.803 -0.126 0.000 0.843 108 Q CB -0.181 28.494 28.738 -0.105 0.000 0.904 108 Q HN 0.595 nan 8.270 nan 0.000 0.420 109 R N -0.077 120.388 120.500 -0.059 0.000 2.335 109 R HA 0.021 4.361 4.340 0.000 0.000 0.223 109 R C -0.277 176.043 176.300 0.034 0.000 0.940 109 R CA 0.864 56.958 56.100 -0.010 0.000 1.086 109 R CB -0.063 30.231 30.300 -0.010 0.000 1.073 109 R HN 0.177 nan 8.270 nan 0.000 0.504 110 D N 2.007 122.447 120.400 0.067 0.000 2.860 110 D HA -0.211 4.429 4.640 0.000 0.000 0.229 110 D C -0.636 175.801 176.300 0.227 0.000 1.169 110 D CA 0.975 55.111 54.000 0.227 0.000 0.737 110 D CB -0.860 40.036 40.800 0.159 0.000 1.080 110 D HN 0.652 nan 8.370 nan 0.000 0.424 111 E N 0.327 120.637 120.200 0.184 0.000 2.603 111 E HA -0.108 4.242 4.350 0.000 0.000 0.242 111 E C 0.135 176.828 176.600 0.155 0.000 1.083 111 E CA -0.014 56.462 56.400 0.128 0.000 0.950 111 E CB 0.352 30.100 29.700 0.080 0.000 0.952 111 E HN 0.101 nan 8.360 nan 0.000 0.498 112 R N 3.032 123.560 120.500 0.047 0.000 4.680 112 R HA 0.088 4.429 4.340 0.000 0.000 0.222 112 R C -0.135 176.152 176.300 -0.022 0.000 1.803 112 R CA -0.096 55.990 56.100 -0.023 0.000 1.560 112 R CB -0.636 29.622 30.300 -0.070 0.000 1.412 112 R HN 0.380 nan 8.270 nan 0.000 0.815 113 S N -1.543 114.167 115.700 0.016 0.000 2.745 113 S HA 0.257 4.727 4.470 0.000 0.000 0.292 113 S C 1.086 175.705 174.600 0.031 0.000 1.133 113 S CA -0.771 57.420 58.200 -0.015 0.000 0.998 113 S CB 2.185 65.345 63.200 -0.066 0.000 1.087 113 S HN 0.206 nan 8.310 nan 0.000 0.551 114 E N 0.948 121.151 120.200 0.006 0.000 2.112 114 E HA -0.098 4.252 4.350 0.000 0.000 0.190 114 E C 2.190 178.877 176.600 0.145 0.000 0.979 114 E CA 1.385 57.830 56.400 0.075 0.000 0.814 114 E CB -0.252 29.460 29.700 0.020 0.000 0.762 114 E HN 0.742 nan 8.360 nan 0.000 0.460 115 R N 0.397 120.908 120.500 0.018 0.000 2.083 115 R HA -0.041 4.299 4.340 0.000 0.000 0.237 115 R C 2.332 178.829 176.300 0.327 0.000 1.137 115 R CA 1.548 57.666 56.100 0.031 0.000 0.951 115 R CB -0.897 29.098 30.300 -0.509 0.000 0.851 115 R HN 0.129 nan 8.270 nan 0.000 0.434 116 A N 1.080 124.055 122.820 0.258 0.000 1.908 116 A HA -0.173 4.147 4.320 0.000 0.000 0.218 116 A C 2.072 179.874 177.584 0.363 0.000 1.181 116 A CA 1.317 53.602 52.037 0.412 0.000 0.627 116 A CB -0.775 18.430 19.000 0.342 0.000 0.818 116 A HN 0.501 nan 8.150 nan 0.000 0.445 117 F N 0.858 120.901 119.950 0.156 0.000 2.126 117 F HA -0.163 4.364 4.527 0.000 0.000 0.299 117 F C 2.122 177.967 175.800 0.075 0.000 1.096 117 F CA 2.133 60.188 58.000 0.092 0.000 1.255 117 F CB -0.179 38.843 39.000 0.037 0.000 0.997 117 F HN 0.142 nan 8.300 nan 0.000 0.479 118 K N -0.223 120.250 120.400 0.122 0.000 2.097 118 K HA -0.143 4.178 4.320 0.000 0.000 0.205 118 K C 1.967 178.586 176.600 0.030 0.000 1.050 118 K CA 1.316 57.620 56.287 0.028 0.000 0.938 118 K CB -0.623 32.005 32.500 0.212 0.000 0.718 118 K HN 0.290 nan 8.250 nan 0.000 0.442 119 L N 1.897 123.206 121.223 0.144 0.000 2.079 119 L HA -0.181 4.159 4.340 0.000 0.000 0.210 119 L C 2.237 179.001 176.870 -0.177 0.000 1.081 119 L CA 2.256 57.061 54.840 -0.057 0.000 0.752 119 L CB -1.220 40.763 42.059 -0.125 0.000 0.896 119 L HN 0.285 nan 8.230 nan 0.000 0.433 120 T N -2.837 111.641 114.554 -0.126 0.000 2.833 120 T HA -0.259 4.091 4.350 0.000 0.000 0.269 120 T C 2.068 176.538 174.700 -0.384 0.000 1.054 120 T CA 1.328 63.291 62.100 -0.229 0.000 1.135 120 T CB -0.598 68.187 68.868 -0.138 0.000 0.869 120 T HN 0.495 nan 8.240 nan 0.000 0.466 121 R N 1.333 121.613 120.500 -0.367 0.000 2.083 121 R HA -0.155 4.186 4.340 0.000 0.000 0.237 121 R C 1.889 178.067 176.300 -0.203 0.000 1.137 121 R CA 2.194 58.103 56.100 -0.319 0.000 0.951 121 R CB -0.472 29.653 30.300 -0.291 0.000 0.851 121 R HN 0.379 nan 8.270 nan 0.000 0.434 122 D N 0.307 120.614 120.400 -0.155 0.000 2.097 122 D HA -0.118 4.522 4.640 0.000 0.000 0.195 122 D C 1.809 177.977 176.300 -0.220 0.000 0.989 122 D CA 1.514 55.446 54.000 -0.114 0.000 0.827 122 D CB -0.466 40.329 40.800 -0.008 0.000 0.966 122 D HN 0.383 nan 8.370 nan 0.000 0.456 123 A N 0.942 123.537 122.820 -0.375 0.000 1.892 123 A HA -0.206 4.114 4.320 0.000 0.000 0.218 123 A C 2.383 179.749 177.584 -0.362 0.000 1.188 123 A CA 1.304 53.008 52.037 -0.556 0.000 0.631 123 A CB -0.895 17.521 19.000 -0.973 0.000 0.822 123 A HN 0.241 nan 8.150 nan 0.000 0.447 124 I N -0.992 119.333 120.570 -0.407 0.000 2.286 124 I HA -0.239 3.931 4.170 0.000 0.000 0.248 124 I C 2.562 178.590 176.117 -0.148 0.000 1.115 124 I CA 1.531 62.606 61.300 -0.375 0.000 1.392 124 I CB -0.422 37.215 38.000 -0.606 0.000 1.065 124 I HN 0.453 nan 8.210 nan 0.000 0.418 125 E N 0.990 121.119 120.200 -0.119 0.000 2.051 125 E HA -0.215 4.136 4.350 0.000 0.000 0.192 125 E C 2.342 178.932 176.600 -0.016 0.000 0.991 125 E CA 1.206 57.579 56.400 -0.045 0.000 0.799 125 E CB -0.073 29.599 29.700 -0.047 0.000 0.748 125 E HN 0.447 nan 8.360 nan 0.000 0.449 126 L N 0.208 121.399 121.223 -0.054 0.000 2.265 126 L HA -0.138 4.203 4.340 0.000 0.000 0.215 126 L C 0.807 177.750 176.870 0.123 0.000 1.117 126 L CA 0.570 55.402 54.840 -0.015 0.000 0.782 126 L CB -0.080 41.788 42.059 -0.318 0.000 0.914 126 L HN 0.118 nan 8.230 nan 0.000 0.441 127 N N -1.144 117.597 118.700 0.068 0.000 3.357 127 N HA 0.123 4.864 4.740 0.000 0.000 0.206 127 N C 0.065 175.646 175.510 0.119 0.000 1.458 127 N CA 0.339 53.472 53.050 0.140 0.000 0.776 127 N CB 0.598 39.188 38.487 0.171 0.000 1.626 127 N HN -0.020 nan 8.380 nan 0.000 0.644 128 A N 1.570 124.486 122.820 0.159 0.000 2.248 128 A HA 0.251 4.571 4.320 0.000 0.000 0.210 128 A C 1.788 179.656 177.584 0.472 0.000 1.174 128 A CA 1.348 53.564 52.037 0.300 0.000 0.750 128 A CB -0.266 18.911 19.000 0.295 0.000 0.780 128 A HN 0.692 nan 8.150 nan 0.000 0.478 129 A N -0.262 122.750 122.820 0.320 0.000 2.178 129 A HA 0.045 4.365 4.320 0.000 0.000 0.211 129 A C 1.143 178.966 177.584 0.399 0.000 1.157 129 A CA -0.029 52.211 52.037 0.339 0.000 0.780 129 A CB -0.353 18.799 19.000 0.253 0.000 0.828 129 A HN 0.428 nan 8.150 nan 0.000 0.476 130 N N 1.139 120.022 118.700 0.304 0.000 2.410 130 N HA -0.010 4.731 4.740 0.000 0.000 0.281 130 N C 0.801 176.494 175.510 0.305 0.000 1.241 130 N CA 0.135 53.287 53.050 0.170 0.000 0.998 130 N CB 0.053 38.535 38.487 -0.008 0.000 1.376 130 N HN 0.568 nan 8.380 nan 0.000 0.490 131 Y N 2.065 122.572 120.300 0.346 0.000 2.224 131 Y HA -0.112 4.439 4.550 0.000 0.000 0.289 131 Y C 1.982 178.113 175.900 0.385 0.000 1.146 131 Y CA 1.084 59.426 58.100 0.404 0.000 1.182 131 Y CB -1.110 37.533 38.460 0.305 0.000 0.983 131 Y HN 0.204 nan 8.280 nan 0.000 0.524 132 T N 0.762 115.151 114.554 -0.274 0.000 2.720 132 T HA -0.192 4.159 4.350 0.000 0.000 0.268 132 T C 2.047 176.879 174.700 0.221 0.000 1.037 132 T CA 2.020 64.101 62.100 -0.031 0.000 1.144 132 T CB -0.783 67.987 68.868 -0.162 0.000 0.864 132 T HN 0.299 nan 8.240 nan 0.000 0.444 133 V N -0.376 119.514 119.914 -0.041 0.000 2.358 133 V HA -0.154 3.966 4.120 0.000 0.000 0.246 133 V C 2.094 178.238 176.094 0.084 0.000 1.047 133 V CA 1.373 63.563 62.300 -0.182 0.000 1.035 133 V CB -0.759 30.637 31.823 -0.712 0.000 0.658 133 V HN 0.602 nan 8.190 nan 0.000 0.452 134 W N -0.390 120.982 121.300 0.119 0.000 2.342 134 W HA -0.219 4.441 4.660 0.000 0.000 0.297 134 W C 2.616 179.274 176.519 0.232 0.000 1.213 134 W CA 1.825 59.246 57.345 0.128 0.000 1.251 134 W CB -0.365 29.173 29.460 0.130 0.000 1.136 134 W HN 0.404 nan 8.180 nan 0.000 0.526 135 H N -1.414 117.943 119.070 0.478 0.000 2.276 135 H HA -0.233 4.323 4.556 0.000 0.000 0.301 135 H C 2.013 177.569 175.328 0.380 0.000 1.073 135 H CA 2.266 58.560 56.048 0.410 0.000 1.311 135 H CB -0.841 29.158 29.762 0.394 0.000 1.379 135 H HN 0.076 nan 8.280 nan 0.000 0.494 136 F N 1.341 121.481 119.950 0.317 0.000 2.161 136 F HA -0.173 4.354 4.527 0.000 0.000 0.300 136 F C 2.804 178.708 175.800 0.173 0.000 1.089 136 F CA 1.818 59.951 58.000 0.221 0.000 1.282 136 F CB -0.288 38.876 39.000 0.272 0.000 1.010 136 F HN 0.117 nan 8.300 nan 0.000 0.485 137 R N 0.351 121.041 120.500 0.316 0.000 2.081 137 R HA -0.157 4.183 4.340 0.000 0.000 0.235 137 R C 2.397 178.862 176.300 0.275 0.000 1.131 137 R CA 1.682 57.940 56.100 0.263 0.000 0.960 137 R CB -0.231 30.152 30.300 0.139 0.000 0.856 137 R HN 0.251 nan 8.270 nan 0.000 0.436 138 R N -0.148 120.509 120.500 0.261 0.000 2.075 138 R HA -0.069 4.272 4.340 0.000 0.000 0.232 138 R C 2.314 178.713 176.300 0.166 0.000 1.126 138 R CA 1.411 57.691 56.100 0.301 0.000 0.963 138 R CB -0.401 30.032 30.300 0.222 0.000 0.858 138 R HN 0.100 nan 8.270 nan 0.000 0.435 139 V N 1.783 121.656 119.914 -0.068 0.000 2.380 139 V HA -0.253 3.867 4.120 0.000 0.000 0.251 139 V C 2.263 178.230 176.094 -0.211 0.000 1.063 139 V CA 1.733 63.917 62.300 -0.193 0.000 1.055 139 V CB -0.380 31.226 31.823 -0.362 0.000 0.657 139 V HN 0.280 nan 8.190 nan 0.000 0.455 140 L N -1.310 119.784 121.223 -0.215 0.000 2.068 140 L HA -0.107 4.234 4.340 0.000 0.000 0.204 140 L C 2.378 179.156 176.870 -0.153 0.000 1.076 140 L CA 1.204 55.941 54.840 -0.171 0.000 0.753 140 L CB -0.517 41.539 42.059 -0.005 0.000 0.910 140 L HN 0.253 nan 8.230 nan 0.000 0.439 141 L N -0.530 120.670 121.223 -0.039 0.000 2.051 141 L HA -0.265 4.075 4.340 0.000 0.000 0.214 141 L C 3.023 179.820 176.870 -0.123 0.000 1.076 141 L CA 1.264 56.053 54.840 -0.085 0.000 0.758 141 L CB -0.536 41.674 42.059 0.253 0.000 0.890 141 L HN 0.273 nan 8.230 nan 0.000 0.433 142 R N -0.393 120.041 120.500 -0.109 0.000 2.075 142 R HA -0.088 4.252 4.340 0.000 0.000 0.230 142 R C 2.374 178.559 176.300 -0.193 0.000 1.140 142 R CA 1.709 57.672 56.100 -0.229 0.000 0.928 142 R CB -1.096 29.065 30.300 -0.232 0.000 0.834 142 R HN 0.284 nan 8.270 nan 0.000 0.429 143 S N 1.438 117.037 115.700 -0.167 0.000 2.420 143 S HA -0.084 4.387 4.470 0.000 0.000 0.237 143 S C 1.718 176.226 174.600 -0.154 0.000 1.023 143 S CA 1.044 59.154 58.200 -0.151 0.000 0.991 143 S CB -0.117 62.994 63.200 -0.148 0.000 0.792 143 S HN 0.272 nan 8.310 nan 0.000 0.488 144 L N 0.520 121.628 121.223 -0.192 0.000 2.818 144 L HA 0.263 4.603 4.340 0.000 0.000 0.243 144 L C -0.167 176.587 176.870 -0.194 0.000 1.185 144 L CA -0.185 54.536 54.840 -0.198 0.000 0.988 144 L CB -0.423 41.478 42.059 -0.262 0.000 1.292 144 L HN 0.115 nan 8.230 nan 0.000 0.519 145 Q N 0.451 120.145 119.800 -0.177 0.000 2.416 145 Q HA -0.181 4.159 4.340 0.000 0.000 0.319 145 Q C -0.314 175.599 176.000 -0.144 0.000 1.318 145 Q CA 0.746 56.458 55.803 -0.151 0.000 0.915 145 Q CB -1.159 27.508 28.738 -0.119 0.000 1.184 145 Q HN 0.248 nan 8.270 nan 0.000 0.444 146 K N 1.131 121.421 120.400 -0.182 0.000 2.436 146 K HA 0.033 4.353 4.320 0.000 0.000 0.275 146 K C 0.174 176.738 176.600 -0.060 0.000 0.999 146 K CA -0.263 55.920 56.287 -0.173 0.000 0.980 146 K CB 0.402 32.718 32.500 -0.308 0.000 0.919 146 K HN 0.170 nan 8.250 nan 0.000 0.484 147 D N 3.392 123.773 120.400 -0.032 0.000 2.356 147 D HA -0.050 4.590 4.640 0.000 0.000 0.272 147 D C 1.069 177.400 176.300 0.051 0.000 1.337 147 D CA 0.185 54.191 54.000 0.009 0.000 0.970 147 D CB 0.139 40.947 40.800 0.015 0.000 1.092 147 D HN 0.369 nan 8.370 nan 0.000 0.516 148 L N 2.634 123.898 121.223 0.067 0.000 2.127 148 L HA -0.186 4.154 4.340 0.000 0.000 0.211 148 L C 2.245 179.167 176.870 0.087 0.000 1.089 148 L CA 0.823 55.730 54.840 0.112 0.000 0.757 148 L CB -0.306 41.843 42.059 0.150 0.000 0.899 148 L HN 0.474 nan 8.230 nan 0.000 0.434 149 Q N -0.070 119.763 119.800 0.056 0.000 2.172 149 Q HA -0.212 4.128 4.340 0.000 0.000 0.200 149 Q C 1.997 178.024 176.000 0.044 0.000 0.964 149 Q CA 1.259 57.083 55.803 0.035 0.000 0.855 149 Q CB 0.047 28.795 28.738 0.018 0.000 0.918 149 Q HN 0.568 nan 8.270 nan 0.000 0.444 150 E N 0.659 120.896 120.200 0.061 0.000 2.051 150 E HA -0.235 4.116 4.350 0.000 0.000 0.192 150 E C 1.725 178.399 176.600 0.124 0.000 0.991 150 E CA 1.348 57.793 56.400 0.075 0.000 0.799 150 E CB 0.098 29.843 29.700 0.074 0.000 0.748 150 E HN 0.148 nan 8.360 nan 0.000 0.449 151 E N -0.093 120.205 120.200 0.164 0.000 2.153 151 E HA -0.173 4.177 4.350 0.000 0.000 0.194 151 E C 1.915 178.646 176.600 0.219 0.000 0.988 151 E CA 1.189 57.745 56.400 0.260 0.000 0.811 151 E CB -0.057 29.825 29.700 0.302 0.000 0.746 151 E HN 0.259 nan 8.360 nan 0.000 0.466 152 M N 0.612 120.269 119.600 0.094 0.000 2.117 152 M HA -0.117 4.363 4.480 0.000 0.000 0.262 152 M C 1.571 177.841 176.300 -0.050 0.000 1.065 152 M CA 1.242 56.534 55.300 -0.013 0.000 1.114 152 M CB -1.077 31.495 32.600 -0.047 0.000 1.361 152 M HN 0.147 nan 8.290 nan 0.000 0.408 153 N N -0.287 118.416 118.700 0.003 0.000 2.166 153 N HA -0.192 4.548 4.740 0.000 0.000 0.186 153 N C 1.587 177.112 175.510 0.025 0.000 1.019 153 N CA 1.057 54.102 53.050 -0.009 0.000 0.856 153 N CB -0.739 37.760 38.487 0.021 0.000 0.993 153 N HN 0.413 nan 8.380 nan 0.000 0.426 154 Y N 1.219 121.504 120.300 -0.026 0.000 2.089 154 Y HA -0.114 4.436 4.550 0.000 0.000 0.282 154 Y C 2.237 178.116 175.900 -0.034 0.000 1.139 154 Y CA 1.115 59.206 58.100 -0.014 0.000 1.123 154 Y CB -0.692 37.785 38.460 0.028 0.000 0.980 154 Y HN -0.058 nan 8.280 nan 0.000 0.493 155 I N 0.378 120.841 120.570 -0.178 0.000 2.361 155 I HA -0.275 3.896 4.170 0.000 0.000 0.251 155 I C 2.212 178.094 176.117 -0.391 0.000 1.133 155 I CA 1.008 62.111 61.300 -0.329 0.000 1.413 155 I CB -0.656 37.273 38.000 -0.118 0.000 1.073 155 I HN 0.353 nan 8.210 nan 0.000 0.424 156 I N 0.516 120.859 120.570 -0.378 0.000 2.099 156 I HA -0.349 3.821 4.170 0.000 0.000 0.239 156 I C 2.632 178.648 176.117 -0.167 0.000 1.066 156 I CA 1.753 62.784 61.300 -0.447 0.000 1.324 156 I CB -1.465 36.317 38.000 -0.364 0.000 1.037 156 I HN 0.278 nan 8.210 nan 0.000 0.401 157 A N 1.195 123.924 122.820 -0.153 0.000 1.883 157 A HA -0.196 4.125 4.320 0.000 0.000 0.217 157 A C 2.319 179.814 177.584 -0.148 0.000 1.186 157 A CA 1.528 53.502 52.037 -0.105 0.000 0.624 157 A CB -0.737 18.212 19.000 -0.085 0.000 0.822 157 A HN 0.370 nan 8.150 nan 0.000 0.444 158 I N -0.361 120.041 120.570 -0.280 0.000 2.179 158 I HA -0.248 3.922 4.170 0.000 0.000 0.242 158 I C 2.419 178.411 176.117 -0.209 0.000 1.088 158 I CA 1.525 62.658 61.300 -0.279 0.000 1.357 158 I CB -0.651 37.081 38.000 -0.447 0.000 1.051 158 I HN 0.329 nan 8.210 nan 0.000 0.409 159 I N 0.862 121.272 120.570 -0.267 0.000 2.208 159 I HA -0.291 3.880 4.170 0.000 0.000 0.245 159 I C 2.402 178.437 176.117 -0.136 0.000 1.097 159 I CA 1.486 62.598 61.300 -0.313 0.000 1.363 159 I CB -0.466 37.223 38.000 -0.519 0.000 1.051 159 I HN 0.250 nan 8.210 nan 0.000 0.413 160 E N 0.632 120.809 120.200 -0.038 0.000 2.160 160 E HA -0.250 4.100 4.350 0.000 0.000 0.195 160 E C 2.051 178.638 176.600 -0.021 0.000 0.991 160 E CA 1.261 57.650 56.400 -0.019 0.000 0.810 160 E CB -0.063 29.649 29.700 0.019 0.000 0.742 160 E HN 0.555 nan 8.360 nan 0.000 0.466 161 E N 0.569 120.747 120.200 -0.036 0.000 2.028 161 E HA -0.104 4.247 4.350 0.000 0.000 0.190 161 E C 0.713 177.314 176.600 0.001 0.000 0.984 161 E CA 0.755 57.143 56.400 -0.020 0.000 0.800 161 E CB 0.163 29.843 29.700 -0.033 0.000 0.758 161 E HN 0.171 nan 8.360 nan 0.000 0.448 162 Q N 0.121 119.916 119.800 -0.008 0.000 2.815 162 Q HA 0.146 4.486 4.340 0.000 0.000 0.329 162 Q C -2.174 173.865 176.000 0.065 0.000 1.037 162 Q CA -1.384 54.442 55.803 0.037 0.000 1.002 162 Q CB 1.329 30.096 28.738 0.047 0.000 1.274 162 Q HN 0.085 nan 8.270 nan 0.000 0.452 163 P HA -0.189 nan 4.420 nan 0.000 0.222 163 P C 0.765 178.327 177.300 0.436 0.000 1.142 163 P CA 1.123 64.365 63.100 0.237 0.000 0.788 163 P CB 0.343 32.151 31.700 0.181 0.000 0.767 164 K N -1.834 118.756 120.400 0.317 0.000 2.374 164 K HA 0.104 4.425 4.320 0.000 0.000 0.196 164 K C 0.507 177.384 176.600 0.462 0.000 1.023 164 K CA -0.040 56.476 56.287 0.382 0.000 1.103 164 K CB -0.462 32.173 32.500 0.224 0.000 0.848 164 K HN 0.114 nan 8.250 nan 0.000 0.528 165 N N 1.025 119.921 118.700 0.327 0.000 2.458 165 N HA -0.068 4.672 4.740 0.000 0.000 0.270 165 N C 0.776 176.360 175.510 0.124 0.000 1.102 165 N CA -0.038 53.143 53.050 0.217 0.000 0.967 165 N CB 0.518 39.072 38.487 0.112 0.000 1.078 165 N HN 0.010 nan 8.380 nan 0.000 0.471 166 Y N 4.320 124.552 120.300 -0.113 0.000 2.089 166 Y HA -0.210 4.340 4.550 0.000 0.000 0.282 166 Y C 1.758 177.535 175.900 -0.205 0.000 1.139 166 Y CA 1.757 59.638 58.100 -0.365 0.000 1.123 166 Y CB -0.093 38.226 38.460 -0.235 0.000 0.980 166 Y HN 0.535 nan 8.280 nan 0.000 0.493 167 Q N 0.210 119.791 119.800 -0.366 0.000 2.156 167 Q HA -0.235 4.105 4.340 0.000 0.000 0.211 167 Q C 2.533 177.922 176.000 -1.019 0.000 0.995 167 Q CA 1.854 57.252 55.803 -0.675 0.000 0.877 167 Q CB -1.410 27.057 28.738 -0.453 0.000 0.920 167 Q HN 0.527 nan 8.270 nan 0.000 0.416 168 V N -0.596 118.857 119.914 -0.768 0.000 2.295 168 V HA -0.239 3.881 4.120 0.000 0.000 0.246 168 V C 1.788 177.487 176.094 -0.658 0.000 1.049 168 V CA 1.819 63.643 62.300 -0.794 0.000 1.024 168 V CB -0.431 31.082 31.823 -0.517 0.000 0.648 168 V HN 0.429 nan 8.190 nan 0.000 0.447 169 W N -0.633 120.361 121.300 -0.510 0.000 2.388 169 W HA -0.112 4.549 4.660 0.000 0.000 0.294 169 W C 2.452 178.693 176.519 -0.464 0.000 1.212 169 W CA 1.564 58.636 57.345 -0.455 0.000 1.271 169 W CB -0.706 28.534 29.460 -0.367 0.000 1.126 169 W HN 0.415 nan 8.180 nan 0.000 0.535 170 H N -1.002 117.765 119.070 -0.505 0.000 2.289 170 H HA -0.304 4.252 4.556 0.000 0.000 0.296 170 H C 2.174 177.260 175.328 -0.403 0.000 1.091 170 H CA 2.242 57.979 56.048 -0.519 0.000 1.274 170 H CB -0.413 28.907 29.762 -0.737 0.000 1.364 170 H HN 0.191 nan 8.280 nan 0.000 0.490 171 H N 0.639 119.293 119.070 -0.694 0.000 2.319 171 H HA -0.144 4.412 4.556 0.000 0.000 0.297 171 H C 2.774 177.826 175.328 -0.461 0.000 1.097 171 H CA 2.235 57.908 56.048 -0.625 0.000 1.285 171 H CB -0.241 29.168 29.762 -0.588 0.000 1.368 171 H HN 0.259 nan 8.280 nan 0.000 0.495 172 R N 0.147 120.428 120.500 -0.366 0.000 2.091 172 R HA -0.187 4.153 4.340 0.000 0.000 0.238 172 R C 2.548 178.717 176.300 -0.218 0.000 1.136 172 R CA 1.797 57.711 56.100 -0.310 0.000 0.959 172 R CB -0.196 29.893 30.300 -0.352 0.000 0.856 172 R HN 0.293 nan 8.270 nan 0.000 0.437 173 R N -0.166 120.201 120.500 -0.223 0.000 2.080 173 R HA -0.143 4.197 4.340 0.000 0.000 0.236 173 R C 2.178 178.274 176.300 -0.340 0.000 1.137 173 R CA 2.086 57.983 56.100 -0.338 0.000 0.943 173 R CB -0.368 29.597 30.300 -0.558 0.000 0.846 173 R HN 0.125 nan 8.270 nan 0.000 0.431 174 V N 1.287 120.892 119.914 -0.515 0.000 2.255 174 V HA -0.292 3.828 4.120 0.000 0.000 0.247 174 V C 2.370 177.986 176.094 -0.796 0.000 1.051 174 V CA 2.023 63.890 62.300 -0.721 0.000 1.018 174 V CB -0.521 30.678 31.823 -1.039 0.000 0.641 174 V HN 0.371 nan 8.190 nan 0.000 0.445 175 L N -0.336 120.456 121.223 -0.717 0.000 2.081 175 L HA -0.198 4.142 4.340 0.000 0.000 0.212 175 L C 2.448 179.285 176.870 -0.054 0.000 1.080 175 L CA 1.253 55.859 54.840 -0.389 0.000 0.754 175 L CB -0.779 41.089 42.059 -0.319 0.000 0.893 175 L HN 0.240 nan 8.230 nan 0.000 0.433 176 V N 0.441 120.369 119.914 0.023 0.000 2.379 176 V HA -0.223 3.897 4.120 0.000 0.000 0.245 176 V C 2.528 178.870 176.094 0.414 0.000 1.044 176 V CA 1.999 64.447 62.300 0.247 0.000 1.036 176 V CB -0.566 31.511 31.823 0.422 0.000 0.664 176 V HN 0.619 nan 8.190 nan 0.000 0.453 177 E N -1.054 119.406 120.200 0.433 0.000 2.107 177 E HA -0.226 4.124 4.350 0.000 0.000 0.191 177 E C 2.092 178.942 176.600 0.417 0.000 0.982 177 E CA 1.289 57.958 56.400 0.449 0.000 0.809 177 E CB -0.419 29.535 29.700 0.423 0.000 0.756 177 E HN 0.599 nan 8.360 nan 0.000 0.459 178 W N 1.896 123.281 121.300 0.141 0.000 2.329 178 W HA -0.057 4.603 4.660 0.000 0.000 0.324 178 W C 2.356 178.924 176.519 0.080 0.000 1.222 178 W CA 0.610 58.002 57.345 0.078 0.000 1.270 178 W CB -1.076 28.401 29.460 0.029 0.000 1.167 178 W HN 0.043 nan 8.180 nan 0.000 0.467 179 L N 0.345 121.765 121.223 0.330 0.000 2.265 179 L HA -0.181 4.160 4.340 0.000 0.000 0.215 179 L C 1.416 178.396 176.870 0.183 0.000 1.117 179 L CA 1.191 56.149 54.840 0.196 0.000 0.782 179 L CB -0.660 41.478 42.059 0.131 0.000 0.914 179 L HN 0.008 nan 8.230 nan 0.000 0.441 180 K N -0.033 120.531 120.400 0.273 0.000 3.193 180 K HA -0.231 4.089 4.320 0.000 0.000 0.294 180 K C -0.138 176.606 176.600 0.240 0.000 1.185 180 K CA 1.062 57.559 56.287 0.349 0.000 0.866 180 K CB -1.726 30.915 32.500 0.236 0.000 1.227 180 K HN 0.405 nan 8.250 nan 0.000 0.467 181 D N 0.311 120.734 120.400 0.039 0.000 2.453 181 D HA 0.246 4.886 4.640 0.000 0.000 0.238 181 D C -1.650 174.433 176.300 -0.361 0.000 1.088 181 D CA -1.953 51.954 54.000 -0.154 0.000 0.854 181 D CB 1.220 41.986 40.800 -0.056 0.000 1.076 181 D HN -0.107 nan 8.370 nan 0.000 0.533 182 P HA 0.036 nan 4.420 nan 0.000 0.262 182 P C 0.887 177.987 177.300 -0.333 0.000 1.304 182 P CA 0.020 62.701 63.100 -0.699 0.000 0.859 182 P CB 0.308 31.194 31.700 -1.357 0.000 1.310 183 S N 0.833 116.391 115.700 -0.236 0.000 2.392 183 S HA -0.266 4.204 4.470 0.000 0.000 0.232 183 S C 1.945 176.492 174.600 -0.088 0.000 1.041 183 S CA 1.358 59.476 58.200 -0.137 0.000 1.026 183 S CB -1.125 62.016 63.200 -0.097 0.000 0.845 183 S HN 0.264 nan 8.310 nan 0.000 0.465 184 Q N 0.351 120.107 119.800 -0.073 0.000 2.302 184 Q HA 0.062 4.403 4.340 0.000 0.000 0.202 184 Q C 2.009 178.030 176.000 0.036 0.000 0.936 184 Q CA 0.571 56.358 55.803 -0.026 0.000 0.886 184 Q CB -0.047 28.660 28.738 -0.051 0.000 0.986 184 Q HN 0.469 nan 8.270 nan 0.000 0.487 185 E N 1.474 121.692 120.200 0.030 0.000 2.054 185 E HA -0.251 4.099 4.350 0.000 0.000 0.225 185 E C 2.030 178.709 176.600 0.132 0.000 1.048 185 E CA 1.305 57.788 56.400 0.138 0.000 0.899 185 E CB -0.763 28.991 29.700 0.090 0.000 0.801 185 E HN 0.334 nan 8.360 nan 0.000 0.495 186 L N 0.868 122.090 121.223 -0.002 0.000 2.051 186 L HA -0.266 4.074 4.340 0.000 0.000 0.214 186 L C 2.500 179.307 176.870 -0.105 0.000 1.076 186 L CA 1.694 56.474 54.840 -0.099 0.000 0.758 186 L CB -0.579 41.377 42.059 -0.172 0.000 0.890 186 L HN 0.237 nan 8.230 nan 0.000 0.433 187 E N -0.461 119.719 120.200 -0.032 0.000 2.031 187 E HA -0.248 4.102 4.350 0.000 0.000 0.193 187 E C 2.031 178.655 176.600 0.040 0.000 0.994 187 E CA 1.429 57.823 56.400 -0.010 0.000 0.800 187 E CB -0.281 29.433 29.700 0.023 0.000 0.752 187 E HN 0.358 nan 8.360 nan 0.000 0.447 188 F N 1.768 121.702 119.950 -0.027 0.000 2.095 188 F HA -0.204 4.323 4.527 0.000 0.000 0.298 188 F C 2.008 177.825 175.800 0.029 0.000 1.104 188 F CA 1.394 59.391 58.000 -0.005 0.000 1.232 188 F CB -0.189 38.808 39.000 -0.004 0.000 0.987 188 F HN -0.084 nan 8.300 nan 0.000 0.475 189 I N 0.276 120.814 120.570 -0.052 0.000 2.286 189 I HA -0.320 3.850 4.170 0.000 0.000 0.248 189 I C 2.689 178.678 176.117 -0.213 0.000 1.115 189 I CA 1.169 62.392 61.300 -0.128 0.000 1.392 189 I CB -1.014 36.979 38.000 -0.011 0.000 1.065 189 I HN 0.263 nan 8.210 nan 0.000 0.418 190 A N 0.640 123.364 122.820 -0.160 0.000 1.940 190 A HA -0.247 4.074 4.320 0.000 0.000 0.219 190 A C 1.904 179.444 177.584 -0.073 0.000 1.176 190 A CA 2.185 54.183 52.037 -0.066 0.000 0.631 190 A CB -0.564 18.407 19.000 -0.048 0.000 0.814 190 A HN 0.346 nan 8.150 nan 0.000 0.446 191 D N -0.031 120.285 120.400 -0.140 0.000 2.117 191 D HA -0.103 4.537 4.640 0.000 0.000 0.198 191 D C 1.837 178.030 176.300 -0.179 0.000 0.982 191 D CA 0.868 54.786 54.000 -0.137 0.000 0.828 191 D CB -0.264 40.452 40.800 -0.140 0.000 0.967 191 D HN 0.319 nan 8.370 nan 0.000 0.464 192 I N 0.694 121.078 120.570 -0.310 0.000 2.226 192 I HA -0.166 4.005 4.170 0.000 0.000 0.245 192 I C 2.289 178.335 176.117 -0.119 0.000 1.100 192 I CA 0.783 61.949 61.300 -0.223 0.000 1.374 192 I CB -0.938 36.928 38.000 -0.223 0.000 1.057 192 I HN 0.082 nan 8.210 nan 0.000 0.413 193 L N 0.449 121.582 121.223 -0.150 0.000 2.456 193 L HA -0.141 4.199 4.340 0.000 0.000 0.224 193 L C 1.924 178.769 176.870 -0.041 0.000 1.148 193 L CA 0.501 55.264 54.840 -0.128 0.000 0.825 193 L CB -0.556 41.379 42.059 -0.207 0.000 0.937 193 L HN 0.291 nan 8.230 nan 0.000 0.450 194 N N -0.331 118.347 118.700 -0.036 0.000 2.376 194 N HA -0.095 4.646 4.740 0.000 0.000 0.177 194 N C 1.781 177.290 175.510 -0.001 0.000 1.024 194 N CA 0.759 53.805 53.050 -0.008 0.000 0.893 194 N CB 0.164 38.646 38.487 -0.009 0.000 0.980 194 N HN 0.472 nan 8.380 nan 0.000 0.439 195 Q N -0.379 119.414 119.800 -0.011 0.000 2.062 195 Q HA -0.029 4.312 4.340 0.000 0.000 0.196 195 Q C -0.265 175.750 176.000 0.025 0.000 0.967 195 Q CA 0.892 56.699 55.803 0.006 0.000 0.832 195 Q CB 0.248 28.986 28.738 0.001 0.000 0.899 195 Q HN 0.113 nan 8.270 nan 0.000 0.442 196 D N -1.548 118.868 120.400 0.027 0.000 2.386 196 D HA 0.280 4.920 4.640 0.000 0.000 0.247 196 D C -0.701 175.638 176.300 0.066 0.000 1.336 196 D CA -0.238 53.795 54.000 0.055 0.000 0.976 196 D CB 1.278 42.119 40.800 0.068 0.000 1.257 196 D HN 0.085 nan 8.370 nan 0.000 0.570 197 A N 3.732 126.615 122.820 0.104 0.000 2.239 197 A HA 0.008 4.328 4.320 0.000 0.000 0.209 197 A C 1.284 179.120 177.584 0.420 0.000 1.171 197 A CA 0.674 52.822 52.037 0.185 0.000 0.768 197 A CB -0.008 19.094 19.000 0.170 0.000 0.790 197 A HN 0.468 nan 8.150 nan 0.000 0.478 198 K N -0.102 120.495 120.400 0.328 0.000 2.469 198 K HA 0.079 4.399 4.320 0.000 0.000 0.204 198 K C 0.026 176.842 176.600 0.361 0.000 1.047 198 K CA -0.392 56.127 56.287 0.387 0.000 1.072 198 K CB 0.263 32.883 32.500 0.200 0.000 0.863 198 K HN 0.279 nan 8.250 nan 0.000 0.530 199 N N 1.626 120.476 118.700 0.250 0.000 2.411 199 N HA -0.126 4.614 4.740 0.000 0.000 0.282 199 N C 0.657 176.288 175.510 0.203 0.000 1.322 199 N CA 0.415 53.547 53.050 0.136 0.000 0.943 199 N CB 0.169 38.670 38.487 0.022 0.000 1.266 199 N HN 0.147 nan 8.380 nan 0.000 0.486 200 Y N 5.017 125.326 120.300 0.015 0.000 2.040 200 Y HA -0.323 4.228 4.550 0.000 0.000 0.275 200 Y C 1.953 177.806 175.900 -0.077 0.000 1.171 200 Y CA 2.060 60.149 58.100 -0.018 0.000 1.123 200 Y CB -0.260 38.079 38.460 -0.203 0.000 0.963 200 Y HN 0.679 nan 8.280 nan 0.000 0.493 201 H N -0.834 118.210 119.070 -0.043 0.000 2.319 201 H HA -0.168 4.389 4.556 0.000 0.000 0.297 201 H C 2.343 177.079 175.328 -0.987 0.000 1.097 201 H CA 1.374 57.142 56.048 -0.467 0.000 1.285 201 H CB -1.133 28.323 29.762 -0.509 0.000 1.368 201 H HN 0.473 nan 8.280 nan 0.000 0.495 202 A N 0.224 122.527 122.820 -0.861 0.000 1.972 202 A HA -0.166 4.154 4.320 0.000 0.000 0.219 202 A C 2.324 179.551 177.584 -0.597 0.000 1.169 202 A CA 1.308 52.732 52.037 -1.021 0.000 0.635 202 A CB -1.045 17.591 19.000 -0.606 0.000 0.810 202 A HN 0.468 nan 8.150 nan 0.000 0.446 203 W N -0.578 120.533 121.300 -0.316 0.000 2.418 203 W HA -0.058 4.602 4.660 0.000 0.000 0.292 203 W C 2.623 178.972 176.519 -0.283 0.000 1.213 203 W CA 1.148 58.347 57.345 -0.244 0.000 1.283 203 W CB -0.141 29.169 29.460 -0.250 0.000 1.119 203 W HN 0.452 nan 8.180 nan 0.000 0.542 204 Q N -0.270 119.447 119.800 -0.139 0.000 2.050 204 Q HA -0.307 4.033 4.340 0.000 0.000 0.202 204 Q C 2.095 178.088 176.000 -0.011 0.000 0.980 204 Q CA 2.118 57.834 55.803 -0.145 0.000 0.840 204 Q CB -0.376 28.267 28.738 -0.158 0.000 0.898 204 Q HN 0.374 nan 8.270 nan 0.000 0.424 205 H N 0.110 119.094 119.070 -0.142 0.000 2.321 205 H HA -0.096 4.460 4.556 0.000 0.000 0.300 205 H C 2.143 177.562 175.328 0.153 0.000 1.087 205 H CA 2.186 58.240 56.048 0.009 0.000 1.319 205 H CB 0.033 29.759 29.762 -0.061 0.000 1.379 205 H HN 0.133 nan 8.280 nan 0.000 0.501 206 R N 0.070 120.608 120.500 0.063 0.000 2.083 206 R HA -0.175 4.165 4.340 0.000 0.000 0.237 206 R C 2.411 178.749 176.300 0.064 0.000 1.137 206 R CA 2.040 58.164 56.100 0.040 0.000 0.951 206 R CB -0.048 30.260 30.300 0.013 0.000 0.851 206 R HN 0.536 nan 8.270 nan 0.000 0.434 207 Q N -0.922 118.923 119.800 0.074 0.000 2.030 207 Q HA -0.257 4.083 4.340 0.000 0.000 0.204 207 Q C 1.858 177.966 176.000 0.180 0.000 0.986 207 Q CA 1.989 57.840 55.803 0.080 0.000 0.843 207 Q CB -0.407 28.129 28.738 -0.337 0.000 0.904 207 Q HN 0.507 nan 8.270 nan 0.000 0.420 208 W N 1.194 122.467 121.300 -0.045 0.000 2.333 208 W HA -0.249 4.411 4.660 0.000 0.000 0.316 208 W C 1.962 178.459 176.519 -0.037 0.000 1.215 208 W CA 1.626 58.956 57.345 -0.026 0.000 1.278 208 W CB -0.453 28.976 29.460 -0.052 0.000 1.154 208 W HN -0.153 nan 8.180 nan 0.000 0.486 209 V N 1.619 121.575 119.914 0.070 0.000 2.287 209 V HA -0.364 3.756 4.120 0.000 0.000 0.248 209 V C 2.285 178.283 176.094 -0.161 0.000 1.053 209 V CA 2.337 64.581 62.300 -0.092 0.000 1.027 209 V CB -0.954 30.864 31.823 -0.009 0.000 0.646 209 V HN 0.284 nan 8.190 nan 0.000 0.447 210 I N -0.712 119.731 120.570 -0.212 0.000 2.361 210 I HA -0.274 3.897 4.170 0.000 0.000 0.251 210 I C 2.604 178.298 176.117 -0.705 0.000 1.133 210 I CA 1.482 62.479 61.300 -0.504 0.000 1.413 210 I CB -0.362 37.290 38.000 -0.581 0.000 1.073 210 I HN 0.432 nan 8.210 nan 0.000 0.424 211 Q N 0.245 119.842 119.800 -0.339 0.000 2.008 211 Q HA -0.136 4.204 4.340 0.000 0.000 0.196 211 Q C 2.208 178.103 176.000 -0.175 0.000 0.973 211 Q CA 0.825 56.597 55.803 -0.052 0.000 0.826 211 Q CB -0.031 28.804 28.738 0.163 0.000 0.894 211 Q HN 0.341 nan 8.270 nan 0.000 0.439 212 E N 0.715 120.639 120.200 -0.460 0.000 2.035 212 E HA -0.192 4.159 4.350 0.000 0.000 0.204 212 E C 1.560 177.762 176.600 -0.663 0.000 1.025 212 E CA 1.437 57.395 56.400 -0.737 0.000 0.835 212 E CB -0.340 28.497 29.700 -1.439 0.000 0.764 212 E HN 0.320 nan 8.360 nan 0.000 0.457 213 F N 0.650 120.382 119.950 -0.364 0.000 2.731 213 F HA 0.165 4.692 4.527 0.000 0.000 0.304 213 F C 0.504 176.197 175.800 -0.178 0.000 1.133 213 F CA -0.192 57.664 58.000 -0.240 0.000 1.380 213 F CB 0.092 38.947 39.000 -0.243 0.000 1.079 213 F HN -0.201 nan 8.300 nan 0.000 0.550 214 R N 0.340 120.808 120.500 -0.054 0.000 3.484 214 R HA -0.219 4.121 4.340 0.000 0.000 0.260 214 R C -0.352 175.896 176.300 -0.087 0.000 1.053 214 R CA 0.401 56.539 56.100 0.064 0.000 0.703 214 R CB -2.824 27.611 30.300 0.223 0.000 1.089 214 R HN 0.433 nan 8.270 nan 0.000 0.459 215 L N -0.394 120.617 121.223 -0.354 0.000 2.583 215 L HA 0.136 4.476 4.340 0.000 0.000 0.239 215 L C 1.126 177.788 176.870 -0.347 0.000 1.347 215 L CA -0.187 54.503 54.840 -0.249 0.000 1.246 215 L CB -0.410 41.532 42.059 -0.195 0.000 1.496 215 L HN 0.169 nan 8.230 nan 0.000 0.413 216 W N -0.876 120.406 121.300 -0.031 0.000 2.863 216 W HA 0.017 4.677 4.660 0.000 0.000 0.258 216 W C 1.744 178.239 176.519 -0.040 0.000 1.298 216 W CA -0.243 57.072 57.345 -0.051 0.000 1.451 216 W CB -0.143 29.263 29.460 -0.090 0.000 1.107 216 W HN 0.352 nan 8.180 nan 0.000 0.641 217 D N 0.609 121.097 120.400 0.146 0.000 2.170 217 D HA -0.218 4.422 4.640 0.000 0.000 0.193 217 D C 1.320 177.653 176.300 0.055 0.000 1.004 217 D CA 1.523 55.572 54.000 0.082 0.000 0.860 217 D CB -0.384 40.445 40.800 0.049 0.000 0.931 217 D HN 0.222 nan 8.370 nan 0.000 0.448 218 N N -0.450 118.273 118.700 0.038 0.000 2.197 218 N HA 0.003 4.743 4.740 0.000 0.000 0.228 218 N C 0.906 176.458 175.510 0.070 0.000 1.212 218 N CA 0.008 53.082 53.050 0.040 0.000 0.883 218 N CB 1.103 39.601 38.487 0.017 0.000 1.107 218 N HN 0.089 nan 8.380 nan 0.000 0.519 219 E N 1.314 121.564 120.200 0.083 0.000 2.107 219 E HA -0.019 4.331 4.350 0.000 0.000 0.191 219 E C 1.729 178.441 176.600 0.187 0.000 0.982 219 E CA 0.588 57.081 56.400 0.154 0.000 0.809 219 E CB -0.051 29.735 29.700 0.145 0.000 0.756 219 E HN 0.118 nan 8.360 nan 0.000 0.459 220 L N 0.874 122.164 121.223 0.110 0.000 2.191 220 L HA -0.144 4.197 4.340 0.000 0.000 0.212 220 L C 2.312 179.197 176.870 0.023 0.000 1.103 220 L CA 1.847 56.714 54.840 0.045 0.000 0.769 220 L CB -0.418 41.636 42.059 -0.008 0.000 0.908 220 L HN 0.275 nan 8.230 nan 0.000 0.438 221 Q N -2.204 117.632 119.800 0.060 0.000 2.137 221 Q HA -0.245 4.095 4.340 0.000 0.000 0.198 221 Q C 2.173 178.231 176.000 0.095 0.000 0.960 221 Q CA 1.334 57.168 55.803 0.053 0.000 0.847 221 Q CB -0.265 28.508 28.738 0.058 0.000 0.915 221 Q HN 0.604 nan 8.270 nan 0.000 0.448 222 Y N 0.603 120.910 120.300 0.011 0.000 2.145 222 Y HA -0.230 4.320 4.550 0.000 0.000 0.286 222 Y C 2.011 177.932 175.900 0.035 0.000 1.145 222 Y CA 1.458 59.575 58.100 0.029 0.000 1.148 222 Y CB -0.505 37.983 38.460 0.047 0.000 0.981 222 Y HN -0.074 nan 8.280 nan 0.000 0.507 223 V N 0.758 120.676 119.914 0.008 0.000 2.324 223 V HA -0.342 3.778 4.120 0.000 0.000 0.250 223 V C 2.179 178.161 176.094 -0.186 0.000 1.060 223 V CA 2.304 64.534 62.300 -0.116 0.000 1.042 223 V CB -0.646 31.127 31.823 -0.083 0.000 0.650 223 V HN 0.443 nan 8.190 nan 0.000 0.450 224 D N -0.772 119.550 120.400 -0.129 0.000 2.117 224 D HA -0.214 4.426 4.640 0.000 0.000 0.197 224 D C 2.161 178.408 176.300 -0.088 0.000 0.987 224 D CA 1.619 55.559 54.000 -0.100 0.000 0.829 224 D CB -0.164 40.607 40.800 -0.048 0.000 0.961 224 D HN 0.581 nan 8.370 nan 0.000 0.460 225 Q N 0.621 120.368 119.800 -0.088 0.000 2.030 225 Q HA -0.164 4.176 4.340 0.000 0.000 0.204 225 Q C 2.471 178.393 176.000 -0.129 0.000 0.986 225 Q CA 1.111 56.863 55.803 -0.084 0.000 0.843 225 Q CB -0.169 28.534 28.738 -0.059 0.000 0.904 225 Q HN 0.271 nan 8.270 nan 0.000 0.420 226 L N 0.441 121.520 121.223 -0.239 0.000 2.131 226 L HA -0.185 4.155 4.340 0.000 0.000 0.210 226 L C 2.535 179.338 176.870 -0.112 0.000 1.092 226 L CA 0.815 55.537 54.840 -0.197 0.000 0.759 226 L CB -0.449 41.454 42.059 -0.261 0.000 0.903 226 L HN 0.370 nan 8.230 nan 0.000 0.435 227 L N -0.353 120.785 121.223 -0.142 0.000 2.156 227 L HA -0.181 4.160 4.340 0.000 0.000 0.208 227 L C 2.537 179.379 176.870 -0.047 0.000 1.095 227 L CA 1.120 55.885 54.840 -0.125 0.000 0.770 227 L CB -0.209 41.703 42.059 -0.246 0.000 0.914 227 L HN 0.208 nan 8.230 nan 0.000 0.439 228 K N -0.182 120.193 120.400 -0.042 0.000 2.103 228 K HA -0.137 4.183 4.320 0.000 0.000 0.204 228 K C 1.923 178.521 176.600 -0.003 0.000 1.052 228 K CA 1.049 57.327 56.287 -0.015 0.000 0.945 228 K CB 0.047 32.539 32.500 -0.014 0.000 0.722 228 K HN 0.323 nan 8.250 nan 0.000 0.443 229 E N 0.225 120.418 120.200 -0.012 0.000 2.106 229 E HA -0.125 4.225 4.350 0.000 0.000 0.192 229 E C 0.078 176.692 176.600 0.023 0.000 0.984 229 E CA 0.777 57.179 56.400 0.003 0.000 0.806 229 E CB 0.205 29.900 29.700 -0.008 0.000 0.750 229 E HN 0.107 nan 8.360 nan 0.000 0.458 230 D N -0.425 119.993 120.400 0.029 0.000 2.362 230 D HA -0.012 4.629 4.640 0.000 0.000 0.232 230 D C -0.049 176.306 176.300 0.092 0.000 1.329 230 D CA -0.120 53.918 54.000 0.062 0.000 0.944 230 D CB 1.141 41.983 40.800 0.069 0.000 1.471 230 D HN -0.121 nan 8.370 nan 0.000 0.533 231 V N 4.121 124.105 119.914 0.115 0.000 3.026 231 V HA -0.071 4.050 4.120 0.000 0.000 0.265 231 V C 1.734 178.046 176.094 0.363 0.000 1.121 231 V CA 1.554 63.983 62.300 0.215 0.000 1.142 231 V CB -0.300 31.640 31.823 0.195 0.000 0.730 231 V HN 0.368 nan 8.190 nan 0.000 0.503 232 R N 0.357 120.992 120.500 0.224 0.000 2.317 232 R HA 0.118 4.458 4.340 0.000 0.000 0.208 232 R C 0.678 177.090 176.300 0.186 0.000 0.914 232 R CA -0.156 56.056 56.100 0.188 0.000 1.060 232 R CB -0.184 30.189 30.300 0.121 0.000 1.015 232 R HN 0.344 nan 8.270 nan 0.000 0.498 233 N N 1.566 120.394 118.700 0.214 0.000 2.421 233 N HA -0.047 4.693 4.740 0.000 0.000 0.260 233 N C 0.371 176.011 175.510 0.216 0.000 1.173 233 N CA 0.190 53.339 53.050 0.164 0.000 0.960 233 N CB 0.594 39.153 38.487 0.120 0.000 1.273 233 N HN 0.022 nan 8.380 nan 0.000 0.497 234 N N 1.642 120.426 118.700 0.141 0.000 2.149 234 N HA -0.109 4.632 4.740 0.000 0.000 0.188 234 N C 1.158 176.659 175.510 -0.014 0.000 1.019 234 N CA 1.319 54.432 53.050 0.106 0.000 0.857 234 N CB 0.188 38.686 38.487 0.017 0.000 0.997 234 N HN 0.381 nan 8.380 nan 0.000 0.426 235 S N -0.988 114.612 115.700 -0.166 0.000 2.400 235 S HA -0.085 4.385 4.470 0.000 0.000 0.232 235 S C 1.904 176.007 174.600 -0.828 0.000 1.025 235 S CA 0.919 58.765 58.200 -0.590 0.000 0.993 235 S CB -0.165 62.586 63.200 -0.749 0.000 0.808 235 S HN 0.180 nan 8.310 nan 0.000 0.478 236 V N -0.574 119.087 119.914 -0.422 0.000 2.535 236 V HA -0.051 4.069 4.120 0.000 0.000 0.246 236 V C 1.785 177.734 176.094 -0.242 0.000 1.045 236 V CA 0.977 63.067 62.300 -0.351 0.000 1.058 236 V CB -0.667 31.048 31.823 -0.179 0.000 0.689 236 V HN 0.559 nan 8.190 nan 0.000 0.461 237 W N 0.792 121.986 121.300 -0.177 0.000 2.363 237 W HA -0.160 4.501 4.660 0.000 0.000 0.296 237 W C 2.476 178.982 176.519 -0.023 0.000 1.212 237 W CA 1.830 59.088 57.345 -0.145 0.000 1.260 237 W CB -0.570 28.827 29.460 -0.104 0.000 1.131 237 W HN 0.313 nan 8.180 nan 0.000 0.530 238 N N 0.090 118.875 118.700 0.143 0.000 2.120 238 N HA -0.254 4.486 4.740 0.000 0.000 0.188 238 N C 1.758 177.366 175.510 0.163 0.000 1.024 238 N CA 1.783 54.908 53.050 0.125 0.000 0.852 238 N CB -0.361 38.094 38.487 -0.052 0.000 1.003 238 N HN 0.019 nan 8.380 nan 0.000 0.424 239 Q N 0.923 120.714 119.800 -0.015 0.000 2.084 239 Q HA -0.134 4.206 4.340 0.000 0.000 0.202 239 Q C 2.101 178.269 176.000 0.279 0.000 0.978 239 Q CA 1.606 57.501 55.803 0.154 0.000 0.844 239 Q CB -0.314 28.453 28.738 0.047 0.000 0.898 239 Q HN 0.415 nan 8.270 nan 0.000 0.426 240 R N -1.040 119.536 120.500 0.125 0.000 2.091 240 R HA -0.230 4.111 4.340 0.000 0.000 0.238 240 R C 2.411 178.902 176.300 0.319 0.000 1.136 240 R CA 1.740 57.893 56.100 0.088 0.000 0.959 240 R CB -0.603 29.575 30.300 -0.204 0.000 0.856 240 R HN 0.512 nan 8.270 nan 0.000 0.437 241 H N -0.298 119.049 119.070 0.461 0.000 2.321 241 H HA -0.182 4.374 4.556 0.000 0.000 0.300 241 H C 1.826 177.425 175.328 0.451 0.000 1.087 241 H CA 1.980 58.391 56.048 0.605 0.000 1.319 241 H CB -0.330 29.738 29.762 0.511 0.000 1.379 241 H HN 0.283 nan 8.280 nan 0.000 0.501 242 F N 1.520 121.693 119.950 0.372 0.000 2.065 242 F HA -0.252 4.275 4.527 0.000 0.000 0.298 242 F C 2.462 178.413 175.800 0.252 0.000 1.112 242 F CA 1.751 59.931 58.000 0.300 0.000 1.212 242 F CB -0.965 38.196 39.000 0.267 0.000 0.975 242 F HN -0.030 nan 8.300 nan 0.000 0.476 243 V N 1.279 121.244 119.914 0.085 0.000 2.231 243 V HA -0.353 3.767 4.120 0.000 0.000 0.248 243 V C 2.527 178.510 176.094 -0.184 0.000 1.054 243 V CA 2.502 64.801 62.300 -0.002 0.000 1.015 243 V CB -0.834 31.052 31.823 0.105 0.000 0.638 243 V HN 0.427 nan 8.190 nan 0.000 0.444 244 I N 1.198 121.652 120.570 -0.194 0.000 2.208 244 I HA -0.236 3.934 4.170 0.000 0.000 0.245 244 I C 2.526 178.332 176.117 -0.518 0.000 1.097 244 I CA 1.928 62.963 61.300 -0.441 0.000 1.363 244 I CB -0.610 36.974 38.000 -0.695 0.000 1.051 244 I HN 0.436 nan 8.210 nan 0.000 0.413 245 S N 0.097 115.590 115.700 -0.346 0.000 2.474 245 S HA -0.100 4.370 4.470 0.000 0.000 0.235 245 S C 1.442 175.887 174.600 -0.259 0.000 0.997 245 S CA 1.085 59.165 58.200 -0.201 0.000 0.949 245 S CB -0.547 62.643 63.200 -0.016 0.000 0.766 245 S HN 0.456 nan 8.310 nan 0.000 0.517 246 N N 0.815 119.265 118.700 -0.417 0.000 2.236 246 N HA 0.148 4.888 4.740 0.000 0.000 0.196 246 N C 1.143 176.145 175.510 -0.846 0.000 1.114 246 N CA 0.798 53.432 53.050 -0.693 0.000 0.859 246 N CB 0.617 38.442 38.487 -1.104 0.000 0.982 246 N HN 0.702 nan 8.380 nan 0.000 0.493 247 T N -4.659 109.550 114.554 -0.575 0.000 2.638 247 T HA 0.030 4.380 4.350 0.000 0.000 0.169 247 T C 1.899 176.399 174.700 -0.333 0.000 0.790 247 T CA 0.625 62.440 62.100 -0.475 0.000 1.151 247 T CB -0.885 67.767 68.868 -0.358 0.000 2.581 247 T HN -0.001 nan 8.240 nan 0.000 0.391 248 T N -0.235 114.145 114.554 -0.290 0.000 2.929 248 T HA 0.376 4.726 4.350 0.000 0.000 0.271 248 T C 1.457 176.019 174.700 -0.230 0.000 1.085 248 T CA 0.839 62.799 62.100 -0.232 0.000 1.125 248 T CB -1.453 67.286 68.868 -0.216 0.000 0.874 248 T HN 1.825 nan 8.240 nan 0.000 0.494 249 G N 0.130 108.750 108.800 -0.301 0.000 2.733 249 G HA2 -0.173 3.787 3.960 0.000 0.000 0.686 249 G HA3 -0.173 3.787 3.960 0.000 0.000 0.686 249 G C -0.214 174.538 174.900 -0.246 0.000 1.373 249 G CA -0.192 44.775 45.100 -0.222 0.000 0.838 249 G HN 0.316 nan 8.290 nan 0.000 0.588 250 Y N 0.485 120.728 120.300 -0.094 0.000 2.482 250 Y HA 0.198 4.748 4.550 0.000 0.000 0.270 250 Y C 2.854 178.737 175.900 -0.029 0.000 1.152 250 Y CA 1.210 59.269 58.100 -0.068 0.000 1.292 250 Y CB 0.657 39.069 38.460 -0.081 0.000 1.070 250 Y HN 0.478 nan 8.280 nan 0.000 0.528 251 S N -0.744 115.015 115.700 0.098 0.000 2.481 251 S HA -0.122 4.348 4.470 0.000 0.000 0.231 251 S C 0.689 175.314 174.600 0.042 0.000 0.996 251 S CA 0.502 58.743 58.200 0.068 0.000 0.942 251 S CB -0.226 63.000 63.200 0.042 0.000 0.768 251 S HN 0.365 nan 8.310 nan 0.000 0.520 252 D N 2.030 122.437 120.400 0.011 0.000 2.398 252 D HA 0.058 4.698 4.640 0.000 0.000 0.250 252 D C 1.033 177.346 176.300 0.022 0.000 1.287 252 D CA -0.042 53.955 54.000 -0.005 0.000 0.992 252 D CB 0.150 40.922 40.800 -0.047 0.000 1.071 252 D HN 0.153 nan 8.370 nan 0.000 0.514 253 R N 2.617 123.141 120.500 0.040 0.000 2.174 253 R HA -0.237 4.104 4.340 0.000 0.000 0.253 253 R C 1.892 178.225 176.300 0.054 0.000 1.165 253 R CA 1.696 57.833 56.100 0.062 0.000 0.984 253 R CB -0.148 30.188 30.300 0.060 0.000 0.873 253 R HN 0.496 nan 8.270 nan 0.000 0.456 254 A N 0.287 123.124 122.820 0.029 0.000 1.969 254 A HA -0.078 4.243 4.320 0.000 0.000 0.218 254 A C 2.302 179.898 177.584 0.019 0.000 1.169 254 A CA 1.134 53.184 52.037 0.022 0.000 0.635 254 A CB -0.185 18.818 19.000 0.005 0.000 0.810 254 A HN 0.127 nan 8.150 nan 0.000 0.445 255 V N -0.519 119.397 119.914 0.004 0.000 2.379 255 V HA -0.162 3.958 4.120 0.000 0.000 0.245 255 V C 2.424 178.551 176.094 0.054 0.000 1.044 255 V CA 1.705 63.996 62.300 -0.016 0.000 1.036 255 V CB -0.553 31.211 31.823 -0.097 0.000 0.664 255 V HN 0.571 nan 8.190 nan 0.000 0.453 256 L N 0.485 121.768 121.223 0.100 0.000 2.083 256 L HA -0.159 4.182 4.340 0.000 0.000 0.209 256 L C 2.415 179.354 176.870 0.115 0.000 1.083 256 L CA 2.222 57.155 54.840 0.155 0.000 0.752 256 L CB -0.691 41.456 42.059 0.147 0.000 0.899 256 L HN 0.482 nan 8.230 nan 0.000 0.433 257 E N -0.560 119.697 120.200 0.094 0.000 2.072 257 E HA -0.277 4.073 4.350 0.000 0.000 0.191 257 E C 2.400 179.050 176.600 0.083 0.000 0.985 257 E CA 0.900 57.350 56.400 0.082 0.000 0.801 257 E CB -0.202 29.541 29.700 0.072 0.000 0.750 257 E HN 0.493 nan 8.360 nan 0.000 0.452 258 R N 0.249 120.795 120.500 0.078 0.000 2.096 258 R HA -0.143 4.197 4.340 0.000 0.000 0.235 258 R C 1.957 178.337 176.300 0.134 0.000 1.127 258 R CA 1.462 57.611 56.100 0.082 0.000 0.968 258 R CB 0.024 30.349 30.300 0.042 0.000 0.861 258 R HN 0.138 nan 8.270 nan 0.000 0.440 259 E N 0.227 120.522 120.200 0.158 0.000 2.028 259 E HA -0.105 4.245 4.350 0.000 0.000 0.190 259 E C 2.151 178.927 176.600 0.294 0.000 0.984 259 E CA 1.088 57.646 56.400 0.264 0.000 0.800 259 E CB -0.436 29.487 29.700 0.371 0.000 0.758 259 E HN 0.151 nan 8.360 nan 0.000 0.448 260 V N 1.690 121.711 119.914 0.178 0.000 2.324 260 V HA -0.296 3.824 4.120 0.000 0.000 0.250 260 V C 2.609 178.753 176.094 0.082 0.000 1.060 260 V CA 2.150 64.507 62.300 0.095 0.000 1.042 260 V CB -0.559 31.264 31.823 0.000 0.000 0.650 260 V HN 0.224 nan 8.190 nan 0.000 0.450 261 Q N -0.481 119.375 119.800 0.093 0.000 2.050 261 Q HA -0.249 4.091 4.340 0.000 0.000 0.202 261 Q C 2.075 178.128 176.000 0.087 0.000 0.980 261 Q CA 2.272 58.113 55.803 0.063 0.000 0.840 261 Q CB -0.701 28.076 28.738 0.065 0.000 0.898 261 Q HN 0.727 nan 8.270 nan 0.000 0.424 262 Y N 0.346 120.667 120.300 0.034 0.000 2.128 262 Y HA -0.239 4.312 4.550 0.000 0.000 0.284 262 Y C 2.102 178.038 175.900 0.059 0.000 1.154 262 Y CA 2.427 60.547 58.100 0.033 0.000 1.149 262 Y CB -0.623 37.857 38.460 0.034 0.000 0.976 262 Y HN 0.171 nan 8.280 nan 0.000 0.505 263 T N 1.431 116.182 114.554 0.328 0.000 2.788 263 T HA -0.184 4.166 4.350 0.000 0.000 0.268 263 T C 2.029 176.679 174.700 -0.083 0.000 1.044 263 T CA 1.691 63.937 62.100 0.244 0.000 1.139 263 T CB -0.512 68.552 68.868 0.327 0.000 0.867 263 T HN 0.328 nan 8.240 nan 0.000 0.454 264 L N 0.733 121.885 121.223 -0.119 0.000 2.046 264 L HA -0.087 4.253 4.340 0.000 0.000 0.208 264 L C 2.868 179.612 176.870 -0.211 0.000 1.077 264 L CA 1.075 55.780 54.840 -0.224 0.000 0.747 264 L CB -0.464 41.491 42.059 -0.173 0.000 0.896 264 L HN 0.151 nan 8.230 nan 0.000 0.432 265 E N -0.497 119.598 120.200 -0.175 0.000 2.110 265 E HA -0.239 4.112 4.350 0.000 0.000 0.193 265 E C 2.072 178.560 176.600 -0.186 0.000 0.988 265 E CA 1.270 57.563 56.400 -0.178 0.000 0.804 265 E CB -0.259 29.331 29.700 -0.182 0.000 0.745 265 E HN 0.320 nan 8.360 nan 0.000 0.458 266 M N 0.339 119.807 119.600 -0.220 0.000 2.086 266 M HA -0.082 4.398 4.480 0.000 0.000 0.261 266 M C 2.116 178.353 176.300 -0.105 0.000 1.067 266 M CA 1.151 56.370 55.300 -0.134 0.000 1.116 266 M CB -0.247 32.357 32.600 0.006 0.000 1.348 266 M HN 0.022 nan 8.290 nan 0.000 0.407 267 I N -0.670 119.769 120.570 -0.218 0.000 2.226 267 I HA -0.358 3.812 4.170 0.000 0.000 0.245 267 I C 2.126 178.198 176.117 -0.075 0.000 1.100 267 I CA 1.308 62.450 61.300 -0.263 0.000 1.374 267 I CB -0.567 37.050 38.000 -0.638 0.000 1.057 267 I HN 0.278 nan 8.210 nan 0.000 0.413 268 K N 0.691 121.020 120.400 -0.119 0.000 2.103 268 K HA -0.166 4.154 4.320 0.000 0.000 0.207 268 K C 2.089 178.742 176.600 0.089 0.000 1.048 268 K CA 1.331 57.566 56.287 -0.087 0.000 0.930 268 K CB -0.164 32.223 32.500 -0.188 0.000 0.716 268 K HN 0.337 nan 8.250 nan 0.000 0.444 269 L N 0.278 121.522 121.223 0.035 0.000 2.044 269 L HA -0.067 4.274 4.340 0.000 0.000 0.205 269 L C 0.934 177.862 176.870 0.096 0.000 1.075 269 L CA 0.720 55.598 54.840 0.063 0.000 0.747 269 L CB 0.123 42.194 42.059 0.020 0.000 0.903 269 L HN -0.093 nan 8.230 nan 0.000 0.435 270 V N -0.146 119.825 119.914 0.095 0.000 2.271 270 V HA 0.185 4.305 4.120 0.000 0.000 0.259 270 V C -1.751 174.446 176.094 0.172 0.000 1.030 270 V CA -0.800 61.579 62.300 0.132 0.000 0.957 270 V CB 0.553 32.453 31.823 0.128 0.000 1.186 270 V HN 0.036 nan 8.190 nan 0.000 0.471 271 P HA -0.169 nan 4.420 nan 0.000 0.220 271 P C 0.718 178.029 177.300 0.019 0.000 1.142 271 P CA 1.645 64.826 63.100 0.135 0.000 0.801 271 P CB -0.004 31.695 31.700 -0.002 0.000 0.764 272 H N -4.118 115.117 119.070 0.276 0.000 2.674 272 H HA 0.171 4.727 4.556 0.000 0.000 0.274 272 H C 0.366 175.956 175.328 0.437 0.000 1.121 272 H CA -0.468 55.753 56.048 0.289 0.000 1.132 272 H CB -0.194 29.629 29.762 0.102 0.000 1.606 272 H HN -0.049 nan 8.280 nan 0.000 0.558 273 N N 1.593 120.539 118.700 0.410 0.000 2.401 273 N HA -0.060 4.680 4.740 0.000 0.000 0.255 273 N C 1.062 176.691 175.510 0.198 0.000 1.110 273 N CA 0.236 53.433 53.050 0.245 0.000 0.949 273 N CB 0.892 39.457 38.487 0.131 0.000 1.110 273 N HN 0.398 nan 8.380 nan 0.000 0.490 274 E N 2.208 122.390 120.200 -0.029 0.000 2.152 274 E HA -0.121 4.230 4.350 0.000 0.000 0.192 274 E C 0.943 177.380 176.600 -0.273 0.000 0.983 274 E CA 0.687 56.852 56.400 -0.392 0.000 0.818 274 E CB 0.259 29.594 29.700 -0.608 0.000 0.758 274 E HN 0.662 nan 8.360 nan 0.000 0.467 275 S N 0.756 116.269 115.700 -0.313 0.000 2.359 275 S HA -0.263 4.207 4.470 0.000 0.000 0.222 275 S C 2.089 176.129 174.600 -0.933 0.000 1.038 275 S CA 1.283 59.146 58.200 -0.561 0.000 1.051 275 S CB -0.470 62.341 63.200 -0.648 0.000 0.944 275 S HN 0.504 nan 8.310 nan 0.000 0.433 276 A N 0.795 122.936 122.820 -1.133 0.000 1.873 276 A HA -0.193 4.128 4.320 0.000 0.000 0.218 276 A C 1.885 179.118 177.584 -0.586 0.000 1.193 276 A CA 1.844 53.127 52.037 -1.256 0.000 0.629 276 A CB -1.330 17.235 19.000 -0.725 0.000 0.826 276 A HN 0.676 nan 8.150 nan 0.000 0.447 277 W N 0.098 121.198 121.300 -0.334 0.000 2.335 277 W HA -0.183 4.477 4.660 0.000 0.000 0.311 277 W C 2.299 178.771 176.519 -0.078 0.000 1.213 277 W CA 1.369 58.623 57.345 -0.151 0.000 1.274 277 W CB -0.450 28.936 29.460 -0.122 0.000 1.148 277 W HN 0.332 nan 8.180 nan 0.000 0.498 278 N N -0.876 117.843 118.700 0.031 0.000 2.120 278 N HA -0.242 4.499 4.740 0.000 0.000 0.188 278 N C 1.438 176.968 175.510 0.032 0.000 1.024 278 N CA 1.583 54.637 53.050 0.006 0.000 0.852 278 N CB -1.124 37.316 38.487 -0.079 0.000 1.003 278 N HN 0.242 nan 8.380 nan 0.000 0.424 279 Y N 1.038 121.259 120.300 -0.133 0.000 2.145 279 Y HA -0.142 4.409 4.550 0.000 0.000 0.286 279 Y C 2.251 178.170 175.900 0.031 0.000 1.145 279 Y CA 1.083 59.181 58.100 -0.004 0.000 1.148 279 Y CB -0.518 38.025 38.460 0.138 0.000 0.981 279 Y HN 0.001 nan 8.280 nan 0.000 0.507 280 L N 1.109 122.400 121.223 0.113 0.000 1.989 280 L HA -0.225 4.116 4.340 0.000 0.000 0.211 280 L C 2.532 179.463 176.870 0.102 0.000 1.071 280 L CA 2.465 57.344 54.840 0.065 0.000 0.749 280 L CB -0.945 41.114 42.059 -0.001 0.000 0.890 280 L HN 0.267 nan 8.230 nan 0.000 0.431 281 K N -1.027 119.516 120.400 0.240 0.000 2.063 281 K HA -0.153 4.167 4.320 0.000 0.000 0.208 281 K C 1.982 178.549 176.600 -0.054 0.000 1.048 281 K CA 1.551 57.912 56.287 0.122 0.000 0.928 281 K CB -0.711 31.840 32.500 0.084 0.000 0.713 281 K HN 0.489 nan 8.250 nan 0.000 0.442 282 G N 2.013 110.749 108.800 -0.108 0.000 2.459 282 G HA2 -0.254 3.706 3.960 0.000 0.000 0.217 282 G HA3 -0.254 3.706 3.960 0.000 0.000 0.217 282 G C 1.450 176.196 174.900 -0.256 0.000 1.183 282 G CA 1.231 46.212 45.100 -0.199 0.000 0.776 282 G HN 0.564 nan 8.290 nan 0.000 0.552 283 I N -1.966 118.373 120.570 -0.385 0.000 3.334 283 I HA 0.272 4.442 4.170 0.000 0.000 0.282 283 I C 1.504 177.459 176.117 -0.270 0.000 1.313 283 I CA 0.819 61.835 61.300 -0.473 0.000 1.396 283 I CB -0.015 37.539 38.000 -0.743 0.000 1.054 283 I HN 0.142 nan 8.210 nan 0.000 0.495 284 L N -0.045 121.073 121.223 -0.175 0.000 3.076 284 L HA 0.110 4.451 4.340 0.000 0.000 0.271 284 L C 2.417 179.260 176.870 -0.046 0.000 1.152 284 L CA 0.130 54.895 54.840 -0.126 0.000 0.996 284 L CB -0.231 41.700 42.059 -0.213 0.000 1.453 284 L HN 0.205 nan 8.230 nan 0.000 0.571 285 Q N 0.668 120.426 119.800 -0.070 0.000 2.096 285 Q HA -0.260 4.080 4.340 0.000 0.000 0.208 285 Q C 0.772 176.761 176.000 -0.017 0.000 0.993 285 Q CA 2.217 57.984 55.803 -0.060 0.000 0.862 285 Q CB -0.440 28.249 28.738 -0.082 0.000 0.915 285 Q HN 0.365 nan 8.270 nan 0.000 0.416 286 D N 0.616 121.008 120.400 -0.013 0.000 2.269 286 D HA -0.047 4.593 4.640 0.000 0.000 0.208 286 D C 1.802 178.126 176.300 0.039 0.000 0.963 286 D CA 0.758 54.763 54.000 0.010 0.000 0.864 286 D CB -0.078 40.726 40.800 0.006 0.000 0.936 286 D HN 0.350 nan 8.370 nan 0.000 0.505 287 R N -0.079 120.461 120.500 0.066 0.000 2.236 287 R HA 0.202 4.542 4.340 0.000 0.000 0.208 287 R C 0.747 177.142 176.300 0.159 0.000 1.036 287 R CA 0.614 56.792 56.100 0.130 0.000 1.001 287 R CB 0.328 30.754 30.300 0.210 0.000 0.896 287 R HN 0.061 nan 8.270 nan 0.000 0.464 288 G N 1.057 109.937 108.800 0.134 0.000 2.897 288 G HA2 -0.170 3.790 3.960 0.000 0.000 0.436 288 G HA3 -0.170 3.790 3.960 0.000 0.000 0.436 288 G C 0.351 175.380 174.900 0.216 0.000 1.079 288 G CA -0.649 44.524 45.100 0.123 0.000 1.090 288 G HN 0.121 nan 8.290 nan 0.000 0.480 289 L N 1.358 122.669 121.223 0.148 0.000 2.021 289 L HA -0.243 4.097 4.340 0.000 0.000 0.215 289 L C 3.176 180.215 176.870 0.283 0.000 1.074 289 L CA 2.534 57.489 54.840 0.191 0.000 0.760 289 L CB -0.670 41.390 42.059 0.002 0.000 0.889 289 L HN 0.905 nan 8.230 nan 0.000 0.433 290 S N -0.353 115.450 115.700 0.172 0.000 2.469 290 S HA -0.170 4.300 4.470 0.000 0.000 0.238 290 S C 1.859 176.525 174.600 0.110 0.000 0.998 290 S CA 0.720 59.009 58.200 0.148 0.000 0.957 290 S CB -0.458 62.801 63.200 0.099 0.000 0.764 290 S HN 0.420 nan 8.310 nan 0.000 0.514 291 R N -0.130 120.410 120.500 0.067 0.000 2.316 291 R HA 0.068 4.409 4.340 0.000 0.000 0.202 291 R C -0.418 175.683 176.300 -0.332 0.000 1.029 291 R CA 0.615 56.613 56.100 -0.171 0.000 1.018 291 R CB -0.165 29.947 30.300 -0.315 0.000 0.888 291 R HN 0.545 nan 8.270 nan 0.000 0.471 292 Y N 0.554 120.893 120.300 0.065 0.000 2.919 292 Y HA 0.239 4.789 4.550 0.000 0.000 0.341 292 Y C -1.547 174.396 175.900 0.072 0.000 1.045 292 Y CA -2.933 55.207 58.100 0.067 0.000 1.218 292 Y CB 0.840 39.347 38.460 0.078 0.000 1.137 292 Y HN -0.063 nan 8.280 nan 0.000 0.577 293 P HA -0.195 nan 4.420 nan 0.000 0.218 293 P C 0.447 177.815 177.300 0.113 0.000 1.148 293 P CA 1.555 64.722 63.100 0.112 0.000 0.822 293 P CB 0.515 32.254 31.700 0.065 0.000 0.784 294 N N -0.601 118.168 118.700 0.115 0.000 2.244 294 N HA -0.111 4.629 4.740 0.000 0.000 0.183 294 N C 1.878 177.440 175.510 0.087 0.000 1.016 294 N CA 0.167 53.270 53.050 0.089 0.000 0.866 294 N CB -0.382 38.155 38.487 0.083 0.000 0.980 294 N HN 0.016 nan 8.380 nan 0.000 0.430 295 L N 1.364 122.661 121.223 0.123 0.000 1.970 295 L HA -0.132 4.208 4.340 0.000 0.000 0.212 295 L C 2.074 178.991 176.870 0.079 0.000 1.071 295 L CA 1.376 56.267 54.840 0.085 0.000 0.751 295 L CB -0.899 41.235 42.059 0.126 0.000 0.889 295 L HN 0.143 nan 8.230 nan 0.000 0.432 296 L N 0.273 121.575 121.223 0.132 0.000 2.051 296 L HA -0.283 4.057 4.340 0.000 0.000 0.214 296 L C 2.222 179.149 176.870 0.095 0.000 1.076 296 L CA 1.971 56.890 54.840 0.132 0.000 0.758 296 L CB -1.214 40.946 42.059 0.168 0.000 0.890 296 L HN 0.446 nan 8.230 nan 0.000 0.433 297 N N -0.622 118.126 118.700 0.080 0.000 2.188 297 N HA -0.163 4.577 4.740 0.000 0.000 0.184 297 N C 1.828 177.359 175.510 0.035 0.000 1.018 297 N CA 1.433 54.519 53.050 0.058 0.000 0.858 297 N CB -0.219 38.299 38.487 0.051 0.000 0.989 297 N HN 0.608 nan 8.380 nan 0.000 0.426 298 Q N 0.311 120.123 119.800 0.020 0.000 2.123 298 Q HA 0.070 4.410 4.340 0.000 0.000 0.199 298 Q C 2.181 178.170 176.000 -0.017 0.000 0.966 298 Q CA 0.571 56.367 55.803 -0.011 0.000 0.845 298 Q CB 0.035 28.753 28.738 -0.034 0.000 0.907 298 Q HN 0.344 nan 8.270 nan 0.000 0.439 299 L N 0.326 121.547 121.223 -0.004 0.000 2.017 299 L HA -0.208 4.132 4.340 0.000 0.000 0.208 299 L C 2.261 179.160 176.870 0.048 0.000 1.073 299 L CA 1.046 55.896 54.840 0.017 0.000 0.745 299 L CB -0.461 41.615 42.059 0.029 0.000 0.894 299 L HN 0.250 nan 8.230 nan 0.000 0.432 300 L N -0.437 120.817 121.223 0.051 0.000 2.187 300 L HA -0.230 4.110 4.340 0.000 0.000 0.213 300 L C 1.889 178.785 176.870 0.043 0.000 1.100 300 L CA 0.879 55.752 54.840 0.055 0.000 0.765 300 L CB -0.591 41.509 42.059 0.068 0.000 0.904 300 L HN 0.253 nan 8.230 nan 0.000 0.437 301 D N -0.151 120.267 120.400 0.030 0.000 2.269 301 D HA -0.085 4.555 4.640 0.000 0.000 0.208 301 D C 2.290 178.605 176.300 0.026 0.000 0.963 301 D CA 0.879 54.891 54.000 0.020 0.000 0.864 301 D CB 0.035 40.834 40.800 -0.001 0.000 0.936 301 D HN 0.268 nan 8.370 nan 0.000 0.505 302 L N -0.041 121.200 121.223 0.031 0.000 2.179 302 L HA -0.071 4.269 4.340 0.000 0.000 0.208 302 L C 2.344 179.288 176.870 0.123 0.000 1.096 302 L CA 0.526 55.408 54.840 0.070 0.000 0.779 302 L CB -0.362 41.746 42.059 0.082 0.000 0.922 302 L HN -0.020 nan 8.230 nan 0.000 0.443 303 Q N 0.028 119.874 119.800 0.077 0.000 2.207 303 Q HA -0.265 4.075 4.340 0.000 0.000 0.215 303 Q C -0.512 175.518 176.000 0.050 0.000 1.006 303 Q CA 2.460 58.294 55.803 0.051 0.000 0.903 303 Q CB -0.994 27.765 28.738 0.035 0.000 0.947 303 Q HN 0.445 nan 8.270 nan 0.000 0.414 304 P HA -0.112 nan 4.420 nan 0.000 0.197 304 P C 0.995 178.324 177.300 0.047 0.000 1.076 304 P CA 1.761 64.891 63.100 0.050 0.000 0.876 304 P CB -0.139 31.595 31.700 0.057 0.000 0.705 305 S N -2.268 113.480 115.700 0.080 0.000 2.720 305 S HA -0.033 4.438 4.470 0.000 0.000 0.222 305 S C 0.244 174.686 174.600 -0.262 0.000 0.958 305 S CA 0.564 58.744 58.200 -0.032 0.000 0.943 305 S CB -1.272 61.923 63.200 -0.010 0.000 0.779 305 S HN 0.255 nan 8.310 nan 0.000 0.526 306 H N -0.088 118.986 119.070 0.005 0.000 2.904 306 H HA 0.456 5.012 4.556 0.000 0.000 0.242 306 H C 0.155 175.466 175.328 -0.029 0.000 1.193 306 H CA -0.326 55.721 56.048 -0.002 0.000 0.946 306 H CB 0.259 30.031 29.762 0.018 0.000 2.135 306 H HN 0.279 nan 8.280 nan 0.000 0.652 307 S N 0.971 116.677 115.700 0.011 0.000 2.634 307 S HA 0.641 5.111 4.470 0.000 0.000 0.261 307 S C 0.280 174.767 174.600 -0.188 0.000 1.271 307 S CA 0.415 58.584 58.200 -0.052 0.000 0.985 307 S CB 0.497 63.672 63.200 -0.042 0.000 0.968 307 S HN 0.588 nan 8.310 nan 0.000 0.568 308 S N 0.189 115.748 115.700 -0.235 0.000 2.688 308 S HA 0.344 4.814 4.470 0.000 0.000 0.269 308 S C -2.812 171.553 174.600 -0.391 0.000 1.060 308 S CA -0.738 57.255 58.200 -0.345 0.000 0.844 308 S CB 0.912 63.723 63.200 -0.647 0.000 1.095 308 S HN 0.454 nan 8.310 nan 0.000 0.466 309 P HA 0.005 nan 4.420 nan 0.000 0.225 309 P C 0.832 177.974 177.300 -0.263 0.000 1.156 309 P CA 0.991 63.891 63.100 -0.334 0.000 0.787 309 P CB -0.230 31.314 31.700 -0.260 0.000 0.802 310 Y N 0.205 120.271 120.300 -0.390 0.000 2.163 310 Y HA -0.063 4.488 4.550 0.000 0.000 0.288 310 Y C 2.772 178.156 175.900 -0.859 0.000 1.136 310 Y CA -0.077 57.657 58.100 -0.610 0.000 1.147 310 Y CB -1.824 35.993 38.460 -1.072 0.000 0.987 310 Y HN -0.168 nan 8.280 nan 0.000 0.509 311 L N -0.311 120.294 121.223 -1.031 0.000 1.990 311 L HA -0.251 4.089 4.340 0.000 0.000 0.213 311 L C 2.127 178.834 176.870 -0.270 0.000 1.072 311 L CA 1.524 55.878 54.840 -0.810 0.000 0.755 311 L CB -0.450 41.370 42.059 -0.399 0.000 0.889 311 L HN 0.122 nan 8.230 nan 0.000 0.432 312 I N 0.319 120.744 120.570 -0.242 0.000 2.226 312 I HA -0.260 3.910 4.170 0.000 0.000 0.245 312 I C 2.902 178.934 176.117 -0.141 0.000 1.100 312 I CA 1.523 62.713 61.300 -0.183 0.000 1.374 312 I CB -2.033 35.826 38.000 -0.235 0.000 1.057 312 I HN 0.348 nan 8.210 nan 0.000 0.413 313 A N 0.734 123.507 122.820 -0.078 0.000 1.883 313 A HA -0.270 4.051 4.320 0.000 0.000 0.217 313 A C 2.325 180.010 177.584 0.168 0.000 1.186 313 A CA 1.575 53.701 52.037 0.149 0.000 0.624 313 A CB -1.171 18.068 19.000 0.398 0.000 0.822 313 A HN 0.353 nan 8.150 nan 0.000 0.444 314 F N 0.303 120.253 119.950 -0.001 0.000 2.126 314 F HA -0.142 4.385 4.527 0.000 0.000 0.299 314 F C 1.994 177.766 175.800 -0.047 0.000 1.096 314 F CA 1.685 59.715 58.000 0.050 0.000 1.255 314 F CB -0.224 38.880 39.000 0.173 0.000 0.997 314 F HN 0.142 nan 8.300 nan 0.000 0.479 315 L N -0.992 120.291 121.223 0.099 0.000 2.046 315 L HA -0.245 4.095 4.340 0.000 0.000 0.208 315 L C 2.334 178.915 176.870 -0.482 0.000 1.077 315 L CA 0.989 55.670 54.840 -0.265 0.000 0.747 315 L CB -0.859 40.976 42.059 -0.373 0.000 0.896 315 L HN -0.028 nan 8.230 nan 0.000 0.432 316 V N -0.182 119.595 119.914 -0.228 0.000 2.252 316 V HA -0.360 3.760 4.120 0.000 0.000 0.249 316 V C 2.173 178.241 176.094 -0.044 0.000 1.056 316 V CA 2.139 64.386 62.300 -0.088 0.000 1.022 316 V CB -0.634 31.227 31.823 0.064 0.000 0.641 316 V HN 0.485 nan 8.190 nan 0.000 0.445 317 D N -0.119 120.245 120.400 -0.061 0.000 2.104 317 D HA -0.155 4.486 4.640 0.000 0.000 0.194 317 D C 2.150 178.399 176.300 -0.085 0.000 0.994 317 D CA 1.609 55.555 54.000 -0.090 0.000 0.830 317 D CB -0.165 40.498 40.800 -0.228 0.000 0.959 317 D HN 0.419 nan 8.370 nan 0.000 0.452 318 I N 0.631 121.127 120.570 -0.123 0.000 2.163 318 I HA -0.319 3.851 4.170 0.000 0.000 0.243 318 I C 2.406 178.597 176.117 0.123 0.000 1.085 318 I CA 1.136 62.428 61.300 -0.012 0.000 1.347 318 I CB -0.289 37.713 38.000 0.004 0.000 1.044 318 I HN 0.015 nan 8.210 nan 0.000 0.408 319 Y N 0.687 120.994 120.300 0.013 0.000 2.242 319 Y HA -0.231 4.320 4.550 0.000 0.000 0.291 319 Y C 2.561 178.425 175.900 -0.059 0.000 1.137 319 Y CA 1.062 59.151 58.100 -0.018 0.000 1.181 319 Y CB -1.069 37.381 38.460 -0.017 0.000 0.989 319 Y HN 0.319 nan 8.280 nan 0.000 0.527 320 E N 0.250 120.514 120.200 0.107 0.000 2.085 320 E HA -0.261 4.090 4.350 0.000 0.000 0.194 320 E C 1.726 178.325 176.600 -0.002 0.000 0.994 320 E CA 1.572 57.986 56.400 0.023 0.000 0.801 320 E CB -0.110 29.608 29.700 0.030 0.000 0.743 320 E HN 0.340 nan 8.360 nan 0.000 0.453 321 D N -0.233 120.180 120.400 0.023 0.000 2.144 321 D HA -0.142 4.498 4.640 0.000 0.000 0.200 321 D C 2.071 178.381 176.300 0.018 0.000 0.978 321 D CA 1.143 55.158 54.000 0.025 0.000 0.833 321 D CB -0.026 40.795 40.800 0.035 0.000 0.961 321 D HN 0.217 nan 8.370 nan 0.000 0.470 322 M N -0.415 119.203 119.600 0.030 0.000 2.080 322 M HA -0.149 4.332 4.480 0.000 0.000 0.260 322 M C 2.258 178.524 176.300 -0.058 0.000 1.068 322 M CA 1.070 56.375 55.300 0.009 0.000 1.109 322 M CB -0.210 32.410 32.600 0.034 0.000 1.342 322 M HN 0.128 nan 8.290 nan 0.000 0.405 323 L N -0.334 120.797 121.223 -0.153 0.000 2.083 323 L HA -0.213 4.128 4.340 0.000 0.000 0.209 323 L C 2.520 179.288 176.870 -0.170 0.000 1.083 323 L CA 0.988 55.613 54.840 -0.359 0.000 0.752 323 L CB -0.643 40.843 42.059 -0.954 0.000 0.899 323 L HN 0.311 nan 8.230 nan 0.000 0.433 324 E N -0.023 120.155 120.200 -0.036 0.000 2.072 324 E HA -0.157 4.193 4.350 0.000 0.000 0.190 324 E C 1.507 178.143 176.600 0.059 0.000 0.982 324 E CA 0.908 57.367 56.400 0.098 0.000 0.803 324 E CB -0.423 29.324 29.700 0.078 0.000 0.755 324 E HN 0.405 nan 8.360 nan 0.000 0.453 325 N N 1.611 120.327 118.700 0.025 0.000 2.567 325 N HA -0.062 4.679 4.740 0.000 0.000 0.195 325 N C -0.543 174.975 175.510 0.015 0.000 1.242 325 N CA 0.204 53.265 53.050 0.019 0.000 0.884 325 N CB -0.007 38.487 38.487 0.012 0.000 1.007 325 N HN 0.002 nan 8.380 nan 0.000 0.450 326 Q N -1.249 118.564 119.800 0.021 0.000 2.453 326 Q HA -0.192 4.148 4.340 0.000 0.000 0.330 326 Q C 0.007 176.008 176.000 0.001 0.000 1.417 326 Q CA 0.507 56.322 55.803 0.020 0.000 0.902 326 Q CB -3.019 25.735 28.738 0.025 0.000 1.154 326 Q HN 0.624 nan 8.270 nan 0.000 0.395 327 C N -1.787 117.503 119.300 -0.016 0.000 2.563 327 C HA 0.539 5.000 4.460 0.000 0.000 0.358 327 C C 0.765 175.741 174.990 -0.024 0.000 1.336 327 C CA -0.936 58.070 59.018 -0.020 0.000 2.454 327 C CB 0.779 28.503 27.740 -0.027 0.000 2.448 327 C HN 0.436 nan 8.230 nan 0.000 0.670 328 D N 1.453 121.839 120.400 -0.024 0.000 2.255 328 D HA 0.212 4.852 4.640 0.000 0.000 0.249 328 D C 0.082 176.359 176.300 -0.038 0.000 1.078 328 D CA 0.562 54.547 54.000 -0.024 0.000 0.896 328 D CB 0.547 41.336 40.800 -0.018 0.000 1.194 328 D HN 0.693 nan 8.370 nan 0.000 0.429 329 N N 1.223 119.902 118.700 -0.036 0.000 2.861 329 N HA -0.169 4.571 4.740 0.000 0.000 0.247 329 N C 0.977 176.452 175.510 -0.058 0.000 1.117 329 N CA 0.371 53.394 53.050 -0.045 0.000 0.703 329 N CB -0.874 37.581 38.487 -0.054 0.000 1.052 329 N HN 0.531 nan 8.380 nan 0.000 0.555 330 K N 0.454 120.827 120.400 -0.045 0.000 2.097 330 K HA -0.277 4.044 4.320 0.000 0.000 0.214 330 K C 1.213 177.781 176.600 -0.054 0.000 1.052 330 K CA 2.267 58.526 56.287 -0.048 0.000 0.932 330 K CB 0.051 32.543 32.500 -0.014 0.000 0.716 330 K HN 0.362 nan 8.250 nan 0.000 0.455 331 E N 0.487 120.664 120.200 -0.039 0.000 2.051 331 E HA -0.196 4.154 4.350 0.000 0.000 0.192 331 E C 1.696 178.260 176.600 -0.061 0.000 0.991 331 E CA 1.611 57.989 56.400 -0.037 0.000 0.799 331 E CB -0.292 29.392 29.700 -0.026 0.000 0.748 331 E HN 0.411 nan 8.360 nan 0.000 0.449 332 D N 0.196 120.552 120.400 -0.072 0.000 2.116 332 D HA -0.188 4.453 4.640 0.000 0.000 0.193 332 D C 1.668 177.878 176.300 -0.150 0.000 0.998 332 D CA 1.197 55.140 54.000 -0.094 0.000 0.836 332 D CB -0.025 40.721 40.800 -0.090 0.000 0.951 332 D HN 0.037 nan 8.370 nan 0.000 0.449 333 I N 0.191 120.651 120.570 -0.182 0.000 2.163 333 I HA -0.154 4.016 4.170 0.000 0.000 0.240 333 I C 2.483 178.476 176.117 -0.207 0.000 1.081 333 I CA 0.566 61.693 61.300 -0.288 0.000 1.353 333 I CB -1.342 36.500 38.000 -0.262 0.000 1.054 333 I HN 0.214 nan 8.210 nan 0.000 0.407 334 L N 1.770 122.920 121.223 -0.123 0.000 2.043 334 L HA -0.244 4.096 4.340 0.000 0.000 0.212 334 L C 2.119 178.962 176.870 -0.044 0.000 1.075 334 L CA 1.968 56.770 54.840 -0.064 0.000 0.752 334 L CB -0.978 41.065 42.059 -0.026 0.000 0.891 334 L HN 0.241 nan 8.230 nan 0.000 0.432 335 N N -0.263 118.402 118.700 -0.058 0.000 2.188 335 N HA -0.156 4.585 4.740 0.000 0.000 0.184 335 N C 1.807 177.293 175.510 -0.041 0.000 1.018 335 N CA 1.205 54.230 53.050 -0.042 0.000 0.858 335 N CB -0.186 38.275 38.487 -0.043 0.000 0.989 335 N HN 0.438 nan 8.380 nan 0.000 0.426 336 K N 0.621 120.967 120.400 -0.090 0.000 2.097 336 K HA 0.003 4.323 4.320 0.000 0.000 0.206 336 K C 1.964 178.623 176.600 0.098 0.000 1.049 336 K CA 1.165 57.414 56.287 -0.064 0.000 0.933 336 K CB -0.025 32.276 32.500 -0.332 0.000 0.717 336 K HN 0.128 nan 8.250 nan 0.000 0.442 337 A N 1.237 124.117 122.820 0.101 0.000 1.840 337 A HA -0.094 4.226 4.320 0.000 0.000 0.214 337 A C 2.067 179.694 177.584 0.071 0.000 1.198 337 A CA 1.010 53.157 52.037 0.182 0.000 0.608 337 A CB -0.735 18.357 19.000 0.152 0.000 0.839 337 A HN 0.150 nan 8.150 nan 0.000 0.443 338 L N -0.283 120.960 121.223 0.033 0.000 2.129 338 L HA -0.270 4.070 4.340 0.000 0.000 0.212 338 L C 2.642 179.510 176.870 -0.004 0.000 1.087 338 L CA 1.923 56.771 54.840 0.013 0.000 0.757 338 L CB -0.553 41.510 42.059 0.006 0.000 0.896 338 L HN 0.674 nan 8.230 nan 0.000 0.434 339 E N 0.838 121.037 120.200 -0.003 0.000 2.012 339 E HA -0.243 4.107 4.350 0.000 0.000 0.197 339 E C 2.352 178.924 176.600 -0.047 0.000 1.007 339 E CA 1.439 57.828 56.400 -0.018 0.000 0.816 339 E CB -0.127 29.570 29.700 -0.006 0.000 0.762 339 E HN 0.440 nan 8.360 nan 0.000 0.451 340 L N 0.537 121.733 121.223 -0.046 0.000 2.042 340 L HA -0.265 4.075 4.340 0.000 0.000 0.210 340 L C 2.941 179.670 176.870 -0.234 0.000 1.076 340 L CA 1.174 55.937 54.840 -0.129 0.000 0.749 340 L CB -0.670 41.323 42.059 -0.110 0.000 0.893 340 L HN 0.434 nan 8.230 nan 0.000 0.432 341 C N -0.117 119.086 119.300 -0.161 0.000 2.401 341 C HA -0.171 4.289 4.460 0.000 0.000 0.276 341 C C 2.797 177.704 174.990 -0.139 0.000 1.233 341 C CA 0.795 59.725 59.018 -0.147 0.000 1.753 341 C CB -0.738 27.021 27.740 0.032 0.000 2.029 341 C HN 0.493 nan 8.230 nan 0.000 0.478 342 E N 0.166 120.315 120.200 -0.086 0.000 2.158 342 E HA 0.007 4.357 4.350 0.000 0.000 0.191 342 E C 1.977 178.515 176.600 -0.102 0.000 0.982 342 E CA 0.785 57.149 56.400 -0.060 0.000 0.823 342 E CB -0.267 29.415 29.700 -0.030 0.000 0.766 342 E HN 0.664 nan 8.360 nan 0.000 0.468 343 I N 0.525 121.007 120.570 -0.146 0.000 2.394 343 I HA -0.246 3.924 4.170 0.000 0.000 0.251 343 I C 2.171 178.156 176.117 -0.220 0.000 1.136 343 I CA 0.681 61.889 61.300 -0.154 0.000 1.425 343 I CB -0.089 37.822 38.000 -0.149 0.000 1.079 343 I HN 0.054 nan 8.210 nan 0.000 0.425 344 L N 0.199 121.194 121.223 -0.380 0.000 2.071 344 L HA -0.041 4.300 4.340 0.000 0.000 0.201 344 L C 2.871 179.576 176.870 -0.274 0.000 1.076 344 L CA 1.188 55.693 54.840 -0.559 0.000 0.755 344 L CB -0.785 40.388 42.059 -1.476 0.000 0.915 344 L HN 0.138 nan 8.230 nan 0.000 0.445 345 A N 0.336 123.060 122.820 -0.159 0.000 1.884 345 A HA -0.282 4.038 4.320 0.000 0.000 0.219 345 A C 2.260 179.878 177.584 0.057 0.000 1.197 345 A CA 2.279 54.379 52.037 0.105 0.000 0.637 345 A CB -0.470 18.608 19.000 0.130 0.000 0.827 345 A HN 0.384 nan 8.150 nan 0.000 0.450 346 K N -1.895 118.503 120.400 -0.004 0.000 2.356 346 K HA 0.103 4.424 4.320 0.000 0.000 0.195 346 K C 1.725 178.314 176.600 -0.018 0.000 1.037 346 K CA 0.959 57.245 56.287 -0.003 0.000 1.014 346 K CB 0.363 32.857 32.500 -0.010 0.000 0.815 346 K HN 0.743 nan 8.250 nan 0.000 0.507 347 E N 0.149 120.321 120.200 -0.046 0.000 3.596 347 E HA 0.057 4.407 4.350 0.000 0.000 0.188 347 E C 1.014 177.578 176.600 -0.060 0.000 1.232 347 E CA -0.171 56.198 56.400 -0.051 0.000 1.460 347 E CB 0.541 30.203 29.700 -0.063 0.000 1.513 347 E HN -0.143 nan 8.360 nan 0.000 0.530 348 K N 0.328 120.667 120.400 -0.103 0.000 2.432 348 K HA -0.014 4.306 4.320 0.000 0.000 0.196 348 K C 0.013 176.566 176.600 -0.078 0.000 1.038 348 K CA 0.820 57.039 56.287 -0.113 0.000 0.986 348 K CB 0.296 32.696 32.500 -0.166 0.000 0.782 348 K HN 0.067 nan 8.250 nan 0.000 0.485 349 D N 0.024 120.406 120.400 -0.030 0.000 3.216 349 D HA 0.001 4.641 4.640 0.000 0.000 0.348 349 D C 0.820 177.253 176.300 0.221 0.000 1.407 349 D CA 0.079 54.159 54.000 0.134 0.000 0.744 349 D CB 0.193 41.180 40.800 0.313 0.000 1.264 349 D HN 0.052 nan 8.370 nan 0.000 0.543 350 T N -1.501 113.123 114.554 0.116 0.000 2.737 350 T HA -0.247 4.103 4.350 0.000 0.000 0.269 350 T C 2.034 176.815 174.700 0.134 0.000 1.040 350 T CA 0.822 62.992 62.100 0.116 0.000 1.142 350 T CB -0.166 68.737 68.868 0.058 0.000 0.861 350 T HN 0.235 nan 8.240 nan 0.000 0.456 351 I N 1.605 122.246 120.570 0.119 0.000 2.248 351 I HA -0.092 4.079 4.170 0.000 0.000 0.248 351 I C 2.095 178.277 176.117 0.107 0.000 1.107 351 I CA 1.368 62.723 61.300 0.091 0.000 1.373 351 I CB -0.283 37.759 38.000 0.070 0.000 1.055 351 I HN 0.094 nan 8.210 nan 0.000 0.418 352 R N 0.086 120.698 120.500 0.187 0.000 2.480 352 R HA 0.077 4.417 4.340 0.000 0.000 0.277 352 R C 1.763 178.223 176.300 0.267 0.000 1.008 352 R CA 0.105 56.300 56.100 0.158 0.000 1.090 352 R CB -0.097 30.257 30.300 0.090 0.000 1.234 352 R HN 0.464 nan 8.270 nan 0.000 0.549 353 K N -0.013 120.548 120.400 0.268 0.000 2.089 353 K HA -0.241 4.079 4.320 0.000 0.000 0.210 353 K C 1.467 178.190 176.600 0.206 0.000 1.048 353 K CA 1.597 58.044 56.287 0.266 0.000 0.926 353 K CB -0.021 32.575 32.500 0.159 0.000 0.714 353 K HN -0.063 nan 8.250 nan 0.000 0.448 354 E N 0.275 120.555 120.200 0.134 0.000 2.110 354 E HA -0.187 4.163 4.350 0.000 0.000 0.193 354 E C 1.746 178.416 176.600 0.116 0.000 0.988 354 E CA 1.011 57.471 56.400 0.099 0.000 0.804 354 E CB -0.349 29.382 29.700 0.051 0.000 0.745 354 E HN 0.538 nan 8.360 nan 0.000 0.458 355 Y N -0.773 119.479 120.300 -0.081 0.000 2.092 355 Y HA -0.186 4.365 4.550 0.000 0.000 0.282 355 Y C 1.837 177.696 175.900 -0.068 0.000 1.126 355 Y CA 1.922 59.902 58.100 -0.200 0.000 1.111 355 Y CB -0.992 37.169 38.460 -0.498 0.000 0.987 355 Y HN 0.107 nan 8.280 nan 0.000 0.489 356 W N 0.655 121.940 121.300 -0.025 0.000 2.331 356 W HA -0.216 4.444 4.660 0.001 0.000 0.291 356 W C 2.363 178.837 176.519 -0.076 0.000 1.214 356 W CA 0.891 58.158 57.345 -0.130 0.000 1.228 356 W CB -0.177 29.270 29.460 -0.022 0.000 1.135 356 W HN -0.077 nan 8.180 nan 0.000 0.537 357 R N -0.605 120.016 120.500 0.203 0.000 2.115 357 R HA -0.149 4.192 4.340 0.000 0.000 0.226 357 R C 1.889 178.252 176.300 0.105 0.000 1.100 357 R CA 1.344 57.525 56.100 0.134 0.000 0.980 357 R CB -1.493 28.879 30.300 0.120 0.000 0.875 357 R HN 0.445 nan 8.270 nan 0.000 0.445 358 Y N 1.061 121.343 120.300 -0.030 0.000 2.220 358 Y HA -0.115 4.435 4.550 0.000 0.000 0.291 358 Y C 1.974 177.828 175.900 -0.077 0.000 1.129 358 Y CA 1.062 59.133 58.100 -0.049 0.000 1.161 358 Y CB -0.124 38.305 38.460 -0.052 0.000 0.997 358 Y HN -0.204 nan 8.280 nan 0.000 0.522 359 I N 0.980 121.443 120.570 -0.178 0.000 2.076 359 I HA -0.252 3.919 4.170 0.000 0.000 0.237 359 I C 2.768 178.788 176.117 -0.162 0.000 1.059 359 I CA 1.780 62.923 61.300 -0.262 0.000 1.317 359 I CB -1.967 35.918 38.000 -0.192 0.000 1.037 359 I HN 0.436 nan 8.210 nan 0.000 0.398 360 G N 0.298 109.075 108.800 -0.038 0.000 2.513 360 G HA2 -0.338 3.622 3.960 0.000 0.000 0.219 360 G HA3 -0.338 3.622 3.960 0.000 0.000 0.219 360 G C 1.944 176.813 174.900 -0.052 0.000 1.160 360 G CA 1.169 46.261 45.100 -0.013 0.000 0.767 360 G HN 0.297 nan 8.290 nan 0.000 0.571 361 R N -0.007 120.446 120.500 -0.078 0.000 2.117 361 R HA -0.065 4.276 4.340 0.000 0.000 0.243 361 R C 2.944 179.155 176.300 -0.149 0.000 1.143 361 R CA 1.719 57.765 56.100 -0.090 0.000 0.968 361 R CB -0.240 30.018 30.300 -0.070 0.000 0.863 361 R HN 0.376 nan 8.270 nan 0.000 0.444 362 S N 0.288 115.827 115.700 -0.268 0.000 2.345 362 S HA -0.035 4.436 4.470 0.000 0.000 0.219 362 S C 1.792 176.329 174.600 -0.106 0.000 1.031 362 S CA 1.003 59.042 58.200 -0.267 0.000 0.984 362 S CB -0.152 62.779 63.200 -0.447 0.000 0.874 362 S HN 0.248 nan 8.310 nan 0.000 0.451 363 L N 1.443 122.646 121.223 -0.033 0.000 2.043 363 L HA -0.259 4.081 4.340 0.000 0.000 0.212 363 L C 2.713 179.660 176.870 0.129 0.000 1.075 363 L CA 1.463 56.380 54.840 0.128 0.000 0.752 363 L CB -0.746 41.359 42.059 0.076 0.000 0.891 363 L HN 0.409 nan 8.230 nan 0.000 0.432 364 Q N -0.696 119.118 119.800 0.024 0.000 1.990 364 Q HA -0.206 4.134 4.340 0.000 0.000 0.200 364 Q C 2.429 178.410 176.000 -0.033 0.000 0.980 364 Q CA 1.718 57.525 55.803 0.007 0.000 0.832 364 Q CB -0.321 28.410 28.738 -0.012 0.000 0.897 364 Q HN 0.326 nan 8.270 nan 0.000 0.427 365 S N 0.730 116.390 115.700 -0.066 0.000 2.444 365 S HA -0.192 4.279 4.470 0.000 0.000 0.244 365 S C 1.263 175.781 174.600 -0.138 0.000 1.025 365 S CA 1.834 59.979 58.200 -0.091 0.000 0.995 365 S CB -0.065 63.076 63.200 -0.098 0.000 0.781 365 S HN 0.424 nan 8.310 nan 0.000 0.496 366 K N -1.498 118.763 120.400 -0.232 0.000 2.589 366 K HA 0.265 4.585 4.320 0.000 0.000 0.198 366 K C -0.219 175.958 176.600 -0.705 0.000 1.114 366 K CA -0.291 55.742 56.287 -0.424 0.000 1.070 366 K CB -0.018 32.197 32.500 -0.475 0.000 0.860 366 K HN 0.399 nan 8.250 nan 0.000 0.536 367 H N -0.440 118.614 119.070 -0.027 0.000 3.233 367 H HA 0.281 4.837 4.556 0.000 0.000 0.252 367 H C -0.698 174.617 175.328 -0.022 0.000 1.175 367 H CA -0.387 55.648 56.048 -0.022 0.000 1.018 367 H CB 1.267 31.016 29.762 -0.021 0.000 2.006 367 H HN 0.032 nan 8.280 nan 0.000 0.714 368 S N 0.819 116.543 115.700 0.041 0.000 2.704 368 S HA 0.570 5.040 4.470 0.000 0.000 0.305 368 S C -0.312 174.291 174.600 0.005 0.000 1.107 368 S CA -0.979 57.235 58.200 0.023 0.000 0.993 368 S CB 2.081 65.286 63.200 0.009 0.000 1.110 368 S HN 0.625 nan 8.310 nan 0.000 0.534 369 R N 0.000 120.502 120.500 0.003 0.000 2.786 369 R HA 0.000 4.340 4.340 0.000 0.000 0.208 369 R CA 0.000 56.099 56.100 -0.002 0.000 0.921 369 R CB 0.000 30.296 30.300 -0.007 0.000 0.687 369 R HN 0.000 nan 8.270 nan 0.000 0.535