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 3hoe_1_A DATA FIRST_RESID 44 DATA SEQUENCE EPALGYVVKV PVSSFENKKV DISDIEVITN GNLDDVPYKA NSSKYNYPDI DATA SEQUENCE KTKDSSLQYV RSGYVIDGEH SGSNEKGYVY YKGNSPAKEL PVNQLLTYTG DATA SEQUENCE SWDFTSNANL NNEEGRPNYL NDDYYTKFIG KRVGLVSGDA KPAKHKYTSQ DATA SEQUENCE FEVDFATKKM TGKLSDKEKT IYTVNADIRG NRFTGAATAS DKNKGKGESY DATA SEQUENCE NFFSADSQSL EGGFYGPKAE EMAGKFVAND KSLFAVFSAK HN 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 44 E HA 0.000 nan 4.350 nan 0.000 0.291 44 E C 0.000 176.609 176.600 0.015 0.000 1.382 44 E CA 0.000 56.411 56.400 0.018 0.000 0.976 44 E CB 0.000 29.711 29.700 0.018 0.000 0.812 45 P HA 0.491 nan 4.420 nan 0.000 0.014 45 P C 0.265 177.570 177.300 0.009 0.000 0.543 45 P CA 1.406 64.526 63.100 0.034 0.000 1.035 45 P CB -2.333 29.386 31.700 0.030 0.000 1.909 46 A N 0.141 122.936 122.820 -0.042 0.000 2.561 46 A HA 0.461 4.781 4.320 -0.001 0.000 0.234 46 A C 1.769 179.251 177.584 -0.171 0.000 1.055 46 A CA 0.694 52.614 52.037 -0.195 0.000 0.756 46 A CB 0.099 18.802 19.000 -0.494 0.000 0.986 46 A HN 0.939 nan 8.150 nan 0.000 0.505 47 L N 1.868 122.989 121.223 -0.169 0.000 2.353 47 L HA 0.131 4.470 4.340 -0.001 0.000 0.220 47 L C 1.391 178.126 176.870 -0.225 0.000 1.133 47 L CA 1.170 55.942 54.840 -0.113 0.000 0.798 47 L CB -0.771 41.225 42.059 -0.104 0.000 0.922 47 L HN 1.010 nan 8.230 nan 0.000 0.445 48 G N -2.650 105.852 108.800 -0.496 0.000 2.324 48 G HA2 0.319 4.278 3.960 -0.001 0.000 0.293 48 G HA3 0.319 4.278 3.960 -0.001 0.000 0.293 48 G C -2.040 172.269 174.900 -0.984 0.000 1.297 48 G CA -0.792 43.824 45.100 -0.808 0.000 0.853 48 G HN -0.184 nan 8.290 nan 0.000 0.535 49 Y N -1.933 118.045 120.300 -0.536 0.000 2.609 49 Y HA 0.810 5.359 4.550 -0.001 0.000 0.342 49 Y C -0.136 175.773 175.900 0.015 0.000 1.058 49 Y CA -0.903 57.094 58.100 -0.173 0.000 1.055 49 Y CB 2.618 41.046 38.460 -0.054 0.000 1.292 49 Y HN 0.858 nan 8.280 nan 0.000 0.476 50 V N 1.814 121.867 119.914 0.231 0.000 2.924 50 V HA 0.755 4.874 4.120 -0.001 0.000 0.300 50 V C -2.180 173.964 176.094 0.083 0.000 1.227 50 V CA -0.525 61.920 62.300 0.242 0.000 0.954 50 V CB 1.957 33.926 31.823 0.245 0.000 1.055 50 V HN 0.685 nan 8.190 nan 0.000 0.429 51 V N 5.797 125.697 119.914 -0.023 0.000 2.864 51 V HA 0.653 4.772 4.120 -0.001 0.000 0.314 51 V C -0.209 175.898 176.094 0.022 0.000 1.073 51 V CA -0.770 61.446 62.300 -0.141 0.000 0.956 51 V CB 2.024 33.503 31.823 -0.572 0.000 1.023 51 V HN 1.101 nan 8.190 nan 0.000 0.435 52 K N 3.716 124.086 120.400 -0.049 0.000 2.218 52 K HA 0.504 4.823 4.320 -0.001 0.000 0.276 52 K C -0.835 175.609 176.600 -0.259 0.000 1.022 52 K CA -0.479 55.624 56.287 -0.306 0.000 0.946 52 K CB 1.376 33.678 32.500 -0.330 0.000 1.000 52 K HN 0.610 nan 8.250 nan 0.000 0.468 53 V N 6.909 126.629 119.914 -0.324 0.000 2.479 53 V HA 0.098 4.217 4.120 -0.001 0.000 0.281 53 V C -2.049 173.931 176.094 -0.189 0.000 1.031 53 V CA -1.502 60.673 62.300 -0.208 0.000 1.038 53 V CB 0.533 32.221 31.823 -0.225 0.000 0.981 53 V HN 0.834 nan 8.190 nan 0.000 0.478 54 P HA 0.112 nan 4.420 nan 0.000 0.266 54 P C -0.741 176.498 177.300 -0.102 0.000 1.195 54 P CA 0.150 63.196 63.100 -0.091 0.000 0.768 54 P CB 0.452 32.125 31.700 -0.045 0.000 0.838 55 V N 2.741 122.607 119.914 -0.080 0.000 2.487 55 V HA 0.383 4.502 4.120 -0.001 0.000 0.298 55 V C 0.546 176.620 176.094 -0.034 0.000 1.028 55 V CA -0.440 61.821 62.300 -0.064 0.000 0.860 55 V CB 1.452 33.246 31.823 -0.049 0.000 0.991 55 V HN 0.674 nan 8.190 nan 0.000 0.427 56 S N 3.728 119.411 115.700 -0.027 0.000 2.738 56 S HA 0.918 5.387 4.470 -0.001 0.000 0.284 56 S C -0.015 174.584 174.600 -0.002 0.000 1.146 56 S CA 0.030 58.221 58.200 -0.016 0.000 0.997 56 S CB 1.894 65.080 63.200 -0.024 0.000 1.081 56 S HN 1.444 nan 8.310 nan 0.000 0.553 57 S N -0.938 114.766 115.700 0.007 0.000 2.587 57 S HA 0.424 4.893 4.470 -0.001 0.000 0.269 57 S C 0.136 174.779 174.600 0.072 0.000 1.154 57 S CA -0.703 57.522 58.200 0.042 0.000 0.824 57 S CB 0.101 63.333 63.200 0.053 0.000 1.118 57 S HN 0.792 nan 8.310 nan 0.000 0.462 58 F N 1.990 121.920 119.950 -0.034 0.000 2.087 58 F HA -0.146 4.380 4.527 -0.002 0.000 0.299 58 F C 2.399 178.187 175.800 -0.020 0.000 1.100 58 F CA 2.384 60.366 58.000 -0.029 0.000 1.226 58 F CB -0.060 38.921 39.000 -0.031 0.000 0.983 58 F HN 0.731 nan 8.300 nan 0.000 0.479 59 E N 0.167 120.568 120.200 0.335 0.000 2.110 59 E HA -0.176 4.173 4.350 -0.001 0.000 0.193 59 E C -0.027 176.627 176.600 0.090 0.000 0.988 59 E CA 1.177 57.711 56.400 0.223 0.000 0.804 59 E CB -0.715 29.064 29.700 0.132 0.000 0.745 59 E HN 0.555 nan 8.360 nan 0.000 0.458 60 N N 0.540 119.268 118.700 0.047 0.000 2.727 60 N HA 0.125 4.864 4.740 -0.001 0.000 0.252 60 N C 0.188 175.686 175.510 -0.020 0.000 1.283 60 N CA -0.182 52.872 53.050 0.007 0.000 0.782 60 N CB 1.345 39.840 38.487 0.013 0.000 1.199 60 N HN -0.096 nan 8.380 nan 0.000 0.520 61 K N 0.518 120.883 120.400 -0.058 0.000 2.288 61 K HA -0.076 4.243 4.320 -0.001 0.000 0.201 61 K C 0.387 176.959 176.600 -0.047 0.000 1.048 61 K CA 0.855 57.095 56.287 -0.079 0.000 0.956 61 K CB 0.238 32.656 32.500 -0.137 0.000 0.746 61 K HN 0.263 nan 8.250 nan 0.000 0.461 62 K N 1.489 121.870 120.400 -0.032 0.000 2.358 62 K HA 0.252 4.571 4.320 -0.001 0.000 0.260 62 K C -1.497 175.100 176.600 -0.005 0.000 0.956 62 K CA -0.391 55.888 56.287 -0.014 0.000 0.834 62 K CB 1.581 34.076 32.500 -0.009 0.000 1.102 62 K HN -0.265 nan 8.250 nan 0.000 0.431 63 V N 4.302 124.216 119.914 -0.001 0.000 2.443 63 V HA 0.243 4.362 4.120 -0.001 0.000 0.293 63 V C -0.587 175.513 176.094 0.011 0.000 1.021 63 V CA -1.018 61.282 62.300 0.001 0.000 0.848 63 V CB 1.472 33.289 31.823 -0.010 0.000 0.998 63 V HN 0.849 nan 8.190 nan 0.000 0.424 64 D N 2.903 123.314 120.400 0.018 0.000 2.423 64 D HA 0.399 5.038 4.640 -0.001 0.000 0.255 64 D C 0.325 176.641 176.300 0.027 0.000 1.174 64 D CA -0.427 53.594 54.000 0.034 0.000 1.008 64 D CB 1.108 41.934 40.800 0.042 0.000 1.101 64 D HN 0.195 nan 8.370 nan 0.000 0.516 65 I N 0.989 121.588 120.570 0.047 0.000 2.683 65 I HA 0.002 4.171 4.170 -0.001 0.000 0.286 65 I C 0.827 176.948 176.117 0.007 0.000 1.175 65 I CA 0.727 62.045 61.300 0.030 0.000 1.429 65 I CB -0.644 37.406 38.000 0.083 0.000 1.371 65 I HN 0.324 nan 8.210 nan 0.000 0.569 66 S N 3.186 118.869 115.700 -0.029 0.000 2.547 66 S HA 0.426 4.896 4.470 -0.001 0.000 0.270 66 S C -0.784 173.790 174.600 -0.043 0.000 1.150 66 S CA -0.950 57.236 58.200 -0.023 0.000 0.850 66 S CB 1.935 65.130 63.200 -0.007 0.000 1.118 66 S HN 0.639 nan 8.310 nan 0.000 0.461 67 D N 0.226 120.611 120.400 -0.025 0.000 2.848 67 D HA -0.107 4.532 4.640 -0.001 0.000 0.245 67 D C -0.618 175.663 176.300 -0.032 0.000 1.122 67 D CA 0.804 54.797 54.000 -0.012 0.000 0.769 67 D CB -1.288 39.513 40.800 0.001 0.000 1.025 67 D HN 0.691 nan 8.370 nan 0.000 0.423 68 I N 1.533 122.074 120.570 -0.048 0.000 2.460 68 I HA 0.002 4.171 4.170 -0.001 0.000 0.297 68 I C 1.171 177.329 176.117 0.068 0.000 1.139 68 I CA 0.302 61.564 61.300 -0.063 0.000 1.340 68 I CB 0.054 38.003 38.000 -0.085 0.000 1.444 68 I HN 0.120 nan 8.210 nan 0.000 0.557 69 E N 4.635 124.882 120.200 0.077 0.000 2.373 69 E HA 0.164 4.513 4.350 -0.001 0.000 0.267 69 E C -0.339 176.326 176.600 0.108 0.000 1.032 69 E CA -0.374 56.085 56.400 0.099 0.000 0.889 69 E CB 2.273 32.038 29.700 0.109 0.000 0.984 69 E HN 0.386 nan 8.360 nan 0.000 0.425 70 V N 4.716 124.650 119.914 0.034 0.000 2.546 70 V HA 0.259 4.379 4.120 -0.001 0.000 0.284 70 V C -0.224 175.760 176.094 -0.184 0.000 1.050 70 V CA -0.338 61.868 62.300 -0.155 0.000 0.981 70 V CB 0.659 32.385 31.823 -0.162 0.000 0.990 70 V HN 0.510 nan 8.190 nan 0.000 0.474 71 I N 6.186 126.589 120.570 -0.279 0.000 2.395 71 I HA 0.354 4.523 4.170 -0.001 0.000 0.289 71 I C 0.283 176.278 176.117 -0.203 0.000 1.023 71 I CA 0.030 61.198 61.300 -0.219 0.000 1.350 71 I CB 1.759 39.631 38.000 -0.213 0.000 1.409 71 I HN 0.819 nan 8.210 nan 0.000 0.507 72 T N 2.687 117.143 114.554 -0.164 0.000 2.791 72 T HA 0.560 4.910 4.350 -0.001 0.000 0.288 72 T C -0.443 174.181 174.700 -0.127 0.000 0.999 72 T CA -0.835 61.186 62.100 -0.131 0.000 0.952 72 T CB 1.040 69.843 68.868 -0.108 0.000 0.938 72 T HN 0.638 nan 8.240 nan 0.000 0.444 73 N N 0.978 119.614 118.700 -0.106 0.000 8.428 73 N HA 0.001 4.740 4.740 -0.001 0.000 0.063 73 N C 0.388 175.847 175.510 -0.086 0.000 0.935 73 N CA 0.541 53.532 53.050 -0.098 0.000 1.491 73 N CB -0.645 37.766 38.487 -0.127 0.000 1.027 73 N HN 0.851 nan 8.380 nan 0.000 1.447 74 G N 1.692 110.459 108.800 -0.055 0.000 3.042 74 G HA2 -0.033 3.926 3.960 -0.001 0.000 0.212 74 G HA3 -0.033 3.926 3.960 -0.001 0.000 0.212 74 G C 0.535 175.420 174.900 -0.026 0.000 1.166 74 G CA -0.109 44.971 45.100 -0.033 0.000 0.767 74 G HN 0.608 nan 8.290 nan 0.000 0.546 75 N N 1.460 120.136 118.700 -0.039 0.000 2.427 75 N HA 0.070 4.809 4.740 -0.001 0.000 0.269 75 N C 1.449 176.938 175.510 -0.035 0.000 1.235 75 N CA -0.072 52.957 53.050 -0.036 0.000 0.934 75 N CB 0.523 38.982 38.487 -0.046 0.000 1.121 75 N HN 0.101 nan 8.380 nan 0.000 0.480 76 L N 1.705 122.917 121.223 -0.018 0.000 2.549 76 L HA -0.038 4.301 4.340 -0.001 0.000 0.229 76 L C 0.659 177.526 176.870 -0.006 0.000 1.158 76 L CA 0.605 55.445 54.840 -0.000 0.000 0.842 76 L CB -0.083 41.975 42.059 -0.001 0.000 0.952 76 L HN 0.414 nan 8.230 nan 0.000 0.452 77 D N -0.753 119.631 120.400 -0.026 0.000 2.339 77 D HA 0.034 4.673 4.640 -0.001 0.000 0.217 77 D C 0.006 176.276 176.300 -0.049 0.000 1.050 77 D CA 0.488 54.470 54.000 -0.030 0.000 0.856 77 D CB 0.268 41.049 40.800 -0.032 0.000 0.922 77 D HN 0.191 nan 8.370 nan 0.000 0.518 78 D N 0.422 120.782 120.400 -0.068 0.000 2.329 78 D HA 0.203 4.842 4.640 -0.001 0.000 0.232 78 D C -0.222 175.979 176.300 -0.165 0.000 1.088 78 D CA -0.353 53.581 54.000 -0.110 0.000 0.835 78 D CB 2.382 43.111 40.800 -0.119 0.000 1.078 78 D HN -0.239 nan 8.370 nan 0.000 0.495 79 V N 4.464 124.264 119.914 -0.190 0.000 2.481 79 V HA 0.320 4.439 4.120 -0.001 0.000 0.286 79 V C -2.015 173.856 176.094 -0.370 0.000 1.042 79 V CA -1.738 60.377 62.300 -0.309 0.000 0.928 79 V CB 1.772 33.496 31.823 -0.165 0.000 0.986 79 V HN 0.409 nan 8.190 nan 0.000 0.462 80 P HA 0.207 nan 4.420 nan 0.000 0.271 80 P C -0.603 176.527 177.300 -0.283 0.000 1.216 80 P CA 0.209 63.047 63.100 -0.437 0.000 0.771 80 P CB 0.014 31.453 31.700 -0.434 0.000 0.864 81 Y N -0.295 119.766 120.300 -0.398 0.000 4.177 81 Y HA -0.283 4.267 4.550 -0.001 0.000 0.227 81 Y C 1.773 177.512 175.900 -0.269 0.000 1.154 81 Y CA 1.203 59.043 58.100 -0.434 0.000 1.887 81 Y CB -2.125 35.765 38.460 -0.950 0.000 1.594 81 Y HN 0.347 nan 8.280 nan 0.000 0.668 82 K N 0.793 121.111 120.400 -0.137 0.000 2.152 82 K HA -0.090 4.229 4.320 -0.001 0.000 0.206 82 K C 2.009 178.539 176.600 -0.116 0.000 1.048 82 K CA 1.596 57.817 56.287 -0.110 0.000 0.933 82 K CB -0.348 32.078 32.500 -0.124 0.000 0.721 82 K HN 0.422 nan 8.250 nan 0.000 0.447 83 A N 0.678 123.430 122.820 -0.113 0.000 1.972 83 A HA -0.146 4.173 4.320 -0.001 0.000 0.219 83 A C 1.665 179.187 177.584 -0.103 0.000 1.169 83 A CA 1.823 53.800 52.037 -0.100 0.000 0.635 83 A CB -0.698 18.250 19.000 -0.088 0.000 0.810 83 A HN 0.523 nan 8.150 nan 0.000 0.446 84 N N 0.400 119.059 118.700 -0.069 0.000 2.381 84 N HA -0.094 4.645 4.740 -0.001 0.000 0.182 84 N C 1.672 176.924 175.510 -0.430 0.000 1.025 84 N CA 1.385 54.385 53.050 -0.084 0.000 0.888 84 N CB -0.208 38.356 38.487 0.128 0.000 0.965 84 N HN 0.616 nan 8.380 nan 0.000 0.438 85 S N -0.940 114.430 115.700 -0.550 0.000 2.558 85 S HA 0.030 4.499 4.470 -0.001 0.000 0.217 85 S C 1.780 176.014 174.600 -0.611 0.000 0.975 85 S CA 0.346 57.894 58.200 -1.087 0.000 0.912 85 S CB -0.365 62.566 63.200 -0.449 0.000 0.776 85 S HN 0.292 nan 8.310 nan 0.000 0.526 86 S N 2.380 117.882 115.700 -0.331 0.000 2.387 86 S HA -0.091 4.378 4.470 -0.001 0.000 0.230 86 S C 1.599 176.130 174.600 -0.114 0.000 1.035 86 S CA 1.175 59.275 58.200 -0.167 0.000 1.014 86 S CB -0.506 62.627 63.200 -0.112 0.000 0.836 86 S HN 0.442 nan 8.310 nan 0.000 0.466 87 K N 0.159 120.479 120.400 -0.133 0.000 2.432 87 K HA 0.245 4.564 4.320 -0.001 0.000 0.196 87 K C -0.222 176.475 176.600 0.161 0.000 1.038 87 K CA 0.018 56.313 56.287 0.014 0.000 0.986 87 K CB -0.269 32.257 32.500 0.044 0.000 0.782 87 K HN 0.403 nan 8.250 nan 0.000 0.485 88 Y N 1.062 121.383 120.300 0.035 0.000 2.480 88 Y HA -0.026 4.524 4.550 -0.001 0.000 0.338 88 Y C 1.271 177.199 175.900 0.047 0.000 1.220 88 Y CA -0.672 57.454 58.100 0.044 0.000 1.430 88 Y CB 0.051 38.539 38.460 0.047 0.000 1.311 88 Y HN 0.068 nan 8.280 nan 0.000 0.575 89 N N 0.595 119.429 118.700 0.224 0.000 2.216 89 N HA -0.153 4.586 4.740 -0.001 0.000 0.183 89 N C -0.608 175.042 175.510 0.233 0.000 1.017 89 N CA 1.004 54.153 53.050 0.165 0.000 0.861 89 N CB 0.024 38.574 38.487 0.106 0.000 0.986 89 N HN 0.525 nan 8.380 nan 0.000 0.428 90 Y N 0.471 120.825 120.300 0.091 0.000 2.541 90 Y HA 0.357 4.906 4.550 -0.001 0.000 0.350 90 Y C -2.940 173.032 175.900 0.119 0.000 1.075 90 Y CA -2.970 55.172 58.100 0.070 0.000 1.302 90 Y CB 1.147 39.613 38.460 0.011 0.000 1.094 90 Y HN -0.118 nan 8.280 nan 0.000 0.579 91 P HA 0.019 nan 4.420 nan 0.000 0.259 91 P C -0.732 176.417 177.300 -0.253 0.000 1.211 91 P CA 0.739 63.805 63.100 -0.056 0.000 0.810 91 P CB 0.351 32.004 31.700 -0.079 0.000 0.815 92 D N 4.269 124.649 120.400 -0.034 0.000 2.460 92 D HA 0.323 4.962 4.640 -0.001 0.000 0.232 92 D C -0.734 175.687 176.300 0.201 0.000 1.079 92 D CA -0.360 53.652 54.000 0.021 0.000 0.864 92 D CB 0.285 41.155 40.800 0.117 0.000 1.048 92 D HN 0.165 nan 8.370 nan 0.000 0.523 93 I N 3.359 123.998 120.570 0.115 0.000 2.382 93 I HA 0.181 4.350 4.170 -0.001 0.000 0.285 93 I C 0.673 176.778 176.117 -0.020 0.000 1.007 93 I CA -0.849 60.508 61.300 0.096 0.000 1.142 93 I CB 1.473 39.501 38.000 0.048 0.000 1.289 93 I HN 0.066 nan 8.210 nan 0.000 0.453 94 K N 4.145 124.365 120.400 -0.301 0.000 2.550 94 K HA -0.023 4.296 4.320 -0.001 0.000 0.280 94 K C 0.300 176.791 176.600 -0.180 0.000 0.987 94 K CA 0.379 56.372 56.287 -0.490 0.000 1.048 94 K CB 0.585 32.419 32.500 -1.111 0.000 0.879 94 K HN 0.611 nan 8.250 nan 0.000 0.491 95 T N 2.930 117.430 114.554 -0.089 0.000 2.898 95 T HA 0.049 4.398 4.350 -0.001 0.000 0.301 95 T C -0.298 174.383 174.700 -0.031 0.000 1.049 95 T CA -0.371 61.709 62.100 -0.032 0.000 1.095 95 T CB 0.554 69.423 68.868 0.002 0.000 0.976 95 T HN 0.584 nan 8.240 nan 0.000 0.539 96 K N 3.007 123.401 120.400 -0.011 0.000 2.276 96 K HA 0.140 4.460 4.320 -0.001 0.000 0.285 96 K C -0.437 176.163 176.600 0.001 0.000 1.062 96 K CA -0.703 55.582 56.287 -0.004 0.000 0.918 96 K CB 0.531 33.032 32.500 0.000 0.000 1.055 96 K HN 0.563 nan 8.250 nan 0.000 0.477 97 D N 2.972 123.376 120.400 0.006 0.000 2.358 97 D HA 0.015 4.654 4.640 -0.001 0.000 0.258 97 D C 0.294 176.599 176.300 0.008 0.000 1.223 97 D CA 0.353 54.362 54.000 0.015 0.000 0.886 97 D CB 1.140 41.958 40.800 0.030 0.000 1.120 97 D HN 0.533 nan 8.370 nan 0.000 0.482 98 S N 1.852 117.556 115.700 0.006 0.000 2.440 98 S HA -0.169 4.300 4.470 -0.001 0.000 0.238 98 S C 1.870 176.466 174.600 -0.007 0.000 1.010 98 S CA 1.296 59.494 58.200 -0.003 0.000 0.972 98 S CB -0.020 63.180 63.200 -0.000 0.000 0.774 98 S HN 0.677 nan 8.310 nan 0.000 0.501 99 S N 0.372 116.075 115.700 0.005 0.000 2.527 99 S HA 0.204 4.673 4.470 -0.001 0.000 0.222 99 S C 0.478 175.080 174.600 0.004 0.000 0.985 99 S CA -0.143 58.060 58.200 0.006 0.000 0.921 99 S CB -0.338 62.875 63.200 0.022 0.000 0.772 99 S HN 0.321 nan 8.310 nan 0.000 0.529 100 L N 1.420 122.646 121.223 0.005 0.000 2.350 100 L HA 0.402 4.741 4.340 -0.001 0.000 0.275 100 L C 1.053 177.880 176.870 -0.073 0.000 1.099 100 L CA -0.388 54.455 54.840 0.005 0.000 0.808 100 L CB 1.172 43.252 42.059 0.034 0.000 1.149 100 L HN 0.215 nan 8.230 nan 0.000 0.442 101 Q N 1.142 120.845 119.800 -0.163 0.000 2.245 101 Q HA 0.106 4.445 4.340 -0.001 0.000 0.250 101 Q C 0.187 175.842 176.000 -0.576 0.000 0.830 101 Q CA 0.328 55.870 55.803 -0.435 0.000 0.950 101 Q CB 0.752 29.074 28.738 -0.694 0.000 1.124 101 Q HN 0.653 nan 8.270 nan 0.000 0.502 102 Y N -0.324 120.005 120.300 0.048 0.000 2.432 102 Y HA 0.271 4.820 4.550 -0.002 0.000 0.252 102 Y C 0.525 176.392 175.900 -0.055 0.000 1.097 102 Y CA -0.663 57.462 58.100 0.040 0.000 1.250 102 Y CB 1.213 39.750 38.460 0.128 0.000 1.245 102 Y HN -0.087 nan 8.280 nan 0.000 0.522 103 V N -1.355 118.590 119.914 0.053 0.000 3.130 103 V HA 0.774 4.893 4.120 -0.001 0.000 0.310 103 V C -0.924 175.167 176.094 -0.006 0.000 1.158 103 V CA -1.380 60.890 62.300 -0.050 0.000 1.029 103 V CB 2.730 34.493 31.823 -0.099 0.000 1.057 103 V HN 0.077 nan 8.190 nan 0.000 0.436 104 R N 1.167 121.668 120.500 0.001 0.000 2.536 104 R HA 0.679 5.018 4.340 -0.001 0.000 0.269 104 R C -1.182 175.087 176.300 -0.051 0.000 1.113 104 R CA 0.286 56.394 56.100 0.013 0.000 0.948 104 R CB 2.154 32.503 30.300 0.081 0.000 1.237 104 R HN 1.323 nan 8.270 nan 0.000 0.441 105 S N 1.649 117.263 115.700 -0.144 0.000 2.542 105 S HA 0.984 5.453 4.470 -0.001 0.000 0.293 105 S C -0.147 174.205 174.600 -0.414 0.000 1.089 105 S CA -0.150 57.861 58.200 -0.314 0.000 0.961 105 S CB 2.426 65.548 63.200 -0.130 0.000 1.062 105 S HN 0.951 nan 8.310 nan 0.000 0.483 106 G N 0.515 108.925 108.800 -0.651 0.000 2.393 106 G HA2 0.535 4.494 3.960 -0.001 0.000 0.264 106 G HA3 0.535 4.494 3.960 -0.001 0.000 0.264 106 G C -2.134 172.627 174.900 -0.230 0.000 1.221 106 G CA -0.328 44.492 45.100 -0.466 0.000 0.912 106 G HN 1.380 nan 8.290 nan 0.000 0.483 107 Y N -1.833 118.536 120.300 0.116 0.000 2.562 107 Y HA 0.781 5.330 4.550 -0.001 0.000 0.345 107 Y C -0.818 175.249 175.900 0.278 0.000 1.045 107 Y CA -1.791 56.431 58.100 0.204 0.000 1.028 107 Y CB 1.806 40.302 38.460 0.060 0.000 1.297 107 Y HN 0.461 nan 8.280 nan 0.000 0.463 108 V N 4.882 125.102 119.914 0.510 0.000 2.325 108 V HA 0.557 4.676 4.120 -0.001 0.000 0.280 108 V C -0.174 176.182 176.094 0.436 0.000 1.016 108 V CA -0.517 62.038 62.300 0.426 0.000 0.818 108 V CB 0.446 32.481 31.823 0.353 0.000 1.019 108 V HN 0.827 nan 8.190 nan 0.000 0.434 109 I N -0.385 120.401 120.570 0.361 0.000 3.174 109 I HA 0.719 4.888 4.170 -0.001 0.000 0.313 109 I C -1.093 175.053 176.117 0.048 0.000 1.155 109 I CA -0.853 60.530 61.300 0.137 0.000 0.977 109 I CB 2.546 40.534 38.000 -0.019 0.000 1.248 109 I HN 0.309 nan 8.210 nan 0.000 0.453 110 D N 2.327 122.513 120.400 -0.356 0.000 2.295 110 D HA 0.297 4.937 4.640 -0.001 0.000 0.248 110 D C 0.953 177.241 176.300 -0.021 0.000 1.154 110 D CA 0.097 53.947 54.000 -0.249 0.000 0.857 110 D CB 1.951 42.454 40.800 -0.496 0.000 1.117 110 D HN 0.814 nan 8.370 nan 0.000 0.468 111 G N 3.205 112.091 108.800 0.144 0.000 2.650 111 G HA2 -0.090 3.869 3.960 -0.001 0.000 0.214 111 G HA3 -0.090 3.869 3.960 -0.001 0.000 0.214 111 G C 0.499 175.467 174.900 0.112 0.000 1.136 111 G CA 0.076 45.290 45.100 0.190 0.000 0.789 111 G HN 0.544 nan 8.290 nan 0.000 0.536 112 E N -0.028 120.249 120.200 0.130 0.000 3.374 112 E HA 0.187 4.536 4.350 -0.001 0.000 0.223 112 E C -0.948 175.691 176.600 0.066 0.000 1.210 112 E CA -0.461 55.986 56.400 0.080 0.000 0.987 112 E CB 0.631 30.369 29.700 0.064 0.000 1.322 112 E HN 0.534 nan 8.360 nan 0.000 0.404 113 H N 1.010 120.064 119.070 -0.027 0.000 2.508 113 H HA 0.514 5.069 4.556 -0.002 0.000 0.358 113 H C -0.317 174.998 175.328 -0.022 0.000 1.212 113 H CA -0.011 56.000 56.048 -0.061 0.000 1.356 113 H CB 1.076 30.776 29.762 -0.103 0.000 1.525 113 H HN 0.263 nan 8.280 nan 0.000 0.578 114 S N 2.015 117.134 115.700 -0.967 0.000 2.552 114 S HA 0.538 5.007 4.470 -0.001 0.000 0.272 114 S C 0.397 174.640 174.600 -0.594 0.000 1.150 114 S CA -0.194 57.675 58.200 -0.553 0.000 0.849 114 S CB 1.195 64.271 63.200 -0.207 0.000 1.113 114 S HN 1.558 nan 8.310 nan 0.000 0.458 115 G N 2.482 111.141 108.800 -0.235 0.000 2.596 115 G HA2 -0.319 3.640 3.960 -0.001 0.000 0.304 115 G HA3 -0.319 3.640 3.960 -0.001 0.000 0.304 115 G C 0.771 175.639 174.900 -0.053 0.000 1.189 115 G CA 1.289 46.308 45.100 -0.135 0.000 0.986 115 G HN 2.348 nan 8.290 nan 0.000 0.548 116 S N 0.947 116.610 115.700 -0.060 0.000 2.574 116 S HA 0.376 4.845 4.470 -0.001 0.000 0.242 116 S C 0.467 175.085 174.600 0.029 0.000 0.982 116 S CA 0.389 58.596 58.200 0.011 0.000 0.977 116 S CB 0.098 63.294 63.200 -0.005 0.000 0.814 116 S HN 0.649 nan 8.310 nan 0.000 0.464 117 N N 3.506 122.189 118.700 -0.028 0.000 2.381 117 N HA 0.086 4.825 4.740 -0.001 0.000 0.241 117 N C 0.055 175.651 175.510 0.144 0.000 1.279 117 N CA -0.014 53.040 53.050 0.006 0.000 0.896 117 N CB 0.234 38.636 38.487 -0.141 0.000 1.118 117 N HN 0.668 nan 8.380 nan 0.000 0.438 118 E N 0.336 120.583 120.200 0.078 0.000 2.437 118 E HA -0.111 4.238 4.350 -0.001 0.000 0.263 118 E C 0.281 176.856 176.600 -0.042 0.000 1.030 118 E CA -0.057 56.354 56.400 0.019 0.000 0.934 118 E CB 0.618 30.359 29.700 0.067 0.000 0.943 118 E HN 0.439 nan 8.360 nan 0.000 0.444 119 K N 2.418 122.697 120.400 -0.201 0.000 2.287 119 K HA 0.260 4.579 4.320 -0.001 0.000 0.199 119 K C 0.212 176.588 176.600 -0.373 0.000 1.061 119 K CA 1.120 57.207 56.287 -0.334 0.000 0.976 119 K CB 0.650 32.878 32.500 -0.453 0.000 0.898 119 K HN 0.693 nan 8.250 nan 0.000 0.492 120 G N -1.739 106.854 108.800 -0.344 0.000 2.302 120 G HA2 0.114 4.074 3.960 -0.001 0.000 0.264 120 G HA3 0.114 4.074 3.960 -0.001 0.000 0.264 120 G C -1.723 172.847 174.900 -0.550 0.000 1.335 120 G CA -0.708 44.259 45.100 -0.222 0.000 0.982 120 G HN 0.023 nan 8.290 nan 0.000 0.473 121 Y N -1.706 118.651 120.300 0.095 0.000 2.588 121 Y HA 0.689 5.238 4.550 -0.001 0.000 0.343 121 Y C 0.049 176.091 175.900 0.236 0.000 1.065 121 Y CA -1.043 57.120 58.100 0.105 0.000 1.038 121 Y CB 2.583 41.097 38.460 0.089 0.000 1.297 121 Y HN 0.466 nan 8.280 nan 0.000 0.467 122 V N 2.243 122.409 119.914 0.419 0.000 2.735 122 V HA 0.622 4.741 4.120 -0.001 0.000 0.310 122 V C -1.272 175.167 176.094 0.576 0.000 1.061 122 V CA -1.063 61.519 62.300 0.471 0.000 0.913 122 V CB 1.734 33.815 31.823 0.431 0.000 1.005 122 V HN 0.763 nan 8.190 nan 0.000 0.428 123 Y N 3.267 123.761 120.300 0.324 0.000 2.689 123 Y HA 0.855 5.404 4.550 -0.001 0.000 0.333 123 Y C -1.507 174.545 175.900 0.254 0.000 1.208 123 Y CA -1.583 56.677 58.100 0.267 0.000 1.055 123 Y CB 1.620 40.166 38.460 0.143 0.000 1.304 123 Y HN 0.732 nan 8.280 nan 0.000 0.455 124 Y N 0.602 120.970 120.300 0.113 0.000 2.588 124 Y HA 0.864 5.413 4.550 -0.001 0.000 0.343 124 Y C -1.642 174.334 175.900 0.126 0.000 1.065 124 Y CA -1.522 56.544 58.100 -0.057 0.000 1.038 124 Y CB 2.058 40.434 38.460 -0.140 0.000 1.297 124 Y HN 0.916 nan 8.280 nan 0.000 0.467 125 K N 1.261 121.807 120.400 0.244 0.000 2.522 125 K HA 0.951 5.270 4.320 -0.001 0.000 0.275 125 K C -1.267 175.334 176.600 0.002 0.000 1.006 125 K CA -0.974 55.348 56.287 0.059 0.000 0.890 125 K CB 2.215 34.733 32.500 0.030 0.000 1.475 125 K HN 1.372 nan 8.250 nan 0.000 0.441 126 G N 0.354 109.042 108.800 -0.186 0.000 2.632 126 G HA2 0.481 4.440 3.960 -0.001 0.000 0.292 126 G HA3 0.481 4.440 3.960 -0.001 0.000 0.292 126 G C -2.074 172.688 174.900 -0.229 0.000 1.465 126 G CA -0.883 43.913 45.100 -0.507 0.000 0.824 126 G HN 0.896 nan 8.290 nan 0.000 0.509 127 N N -1.621 117.072 118.700 -0.013 0.000 2.697 127 N HA 0.708 5.447 4.740 -0.001 0.000 0.272 127 N C 0.004 175.740 175.510 0.376 0.000 1.381 127 N CA -0.263 52.918 53.050 0.218 0.000 0.797 127 N CB 1.860 40.433 38.487 0.142 0.000 1.523 127 N HN 1.224 nan 8.380 nan 0.000 0.518 128 S N -1.088 114.769 115.700 0.261 0.000 3.866 128 S HA -0.086 4.383 4.470 -0.001 0.000 0.427 128 S C -2.607 172.073 174.600 0.132 0.000 0.891 128 S CA -0.491 57.798 58.200 0.149 0.000 1.275 128 S CB -1.460 61.779 63.200 0.064 0.000 0.872 128 S HN 0.679 nan 8.310 nan 0.000 0.562 129 P HA 0.281 nan 4.420 nan 0.000 0.262 129 P C 0.135 177.379 177.300 -0.094 0.000 1.182 129 P CA 0.725 63.745 63.100 -0.133 0.000 0.761 129 P CB 0.314 31.959 31.700 -0.093 0.000 0.795 130 A N 4.246 127.003 122.820 -0.106 0.000 2.540 130 A HA -0.005 4.314 4.320 -0.001 0.000 0.239 130 A C 1.179 178.731 177.584 -0.053 0.000 1.061 130 A CA 0.520 52.526 52.037 -0.052 0.000 0.758 130 A CB -0.091 18.917 19.000 0.013 0.000 0.991 130 A HN 0.550 nan 8.150 nan 0.000 0.502 131 K N 0.874 121.239 120.400 -0.059 0.000 2.262 131 K HA 0.080 4.399 4.320 -0.001 0.000 0.200 131 K C 0.263 176.821 176.600 -0.071 0.000 1.058 131 K CA 0.599 56.854 56.287 -0.052 0.000 0.974 131 K CB 0.254 32.730 32.500 -0.039 0.000 0.910 131 K HN 0.833 nan 8.250 nan 0.000 0.484 132 E N 1.165 121.311 120.200 -0.090 0.000 2.204 132 E HA 0.340 4.689 4.350 -0.001 0.000 0.276 132 E C -1.044 175.429 176.600 -0.212 0.000 0.974 132 E CA -0.378 55.947 56.400 -0.126 0.000 0.815 132 E CB 1.466 31.104 29.700 -0.104 0.000 1.119 132 E HN 0.027 nan 8.360 nan 0.000 0.393 133 L N 4.031 125.063 121.223 -0.318 0.000 2.356 133 L HA 0.420 4.759 4.340 -0.001 0.000 0.277 133 L C -2.321 174.135 176.870 -0.690 0.000 0.996 133 L CA -2.444 51.999 54.840 -0.662 0.000 0.822 133 L CB 1.432 43.020 42.059 -0.785 0.000 1.256 133 L HN 0.293 nan 8.230 nan 0.000 0.413 134 P HA -0.045 nan 4.420 nan 0.000 0.263 134 P C 0.418 177.501 177.300 -0.362 0.000 1.175 134 P CA -0.029 62.807 63.100 -0.439 0.000 0.761 134 P CB 0.914 32.397 31.700 -0.361 0.000 0.794 135 V N 2.502 122.315 119.914 -0.168 0.000 2.484 135 V HA -0.032 4.087 4.120 -0.001 0.000 0.236 135 V C 1.895 177.981 176.094 -0.013 0.000 1.062 135 V CA 1.204 63.454 62.300 -0.083 0.000 1.081 135 V CB -1.008 30.775 31.823 -0.068 0.000 0.751 135 V HN 0.419 nan 8.190 nan 0.000 0.484 136 N N -0.369 118.319 118.700 -0.019 0.000 2.409 136 N HA -0.041 4.698 4.740 -0.001 0.000 0.179 136 N C 0.934 176.453 175.510 0.015 0.000 1.032 136 N CA 0.562 53.612 53.050 0.000 0.000 0.898 136 N CB 0.087 38.570 38.487 -0.008 0.000 0.971 136 N HN 0.534 nan 8.380 nan 0.000 0.441 137 Q N 0.077 119.888 119.800 0.017 0.000 2.214 137 Q HA 0.318 4.657 4.340 -0.001 0.000 0.251 137 Q C -1.259 174.781 176.000 0.066 0.000 0.936 137 Q CA -0.796 55.021 55.803 0.023 0.000 0.894 137 Q CB 1.334 30.065 28.738 -0.012 0.000 1.252 137 Q HN 0.116 nan 8.270 nan 0.000 0.448 138 L N 4.299 125.547 121.223 0.040 0.000 2.264 138 L HA 0.412 4.751 4.340 -0.001 0.000 0.287 138 L C -1.646 175.244 176.870 0.034 0.000 1.039 138 L CA -0.023 54.843 54.840 0.044 0.000 0.829 138 L CB 0.615 42.689 42.059 0.024 0.000 1.211 138 L HN 0.499 nan 8.230 nan 0.000 0.427 139 L N 4.309 125.570 121.223 0.063 0.000 2.309 139 L HA 0.553 4.892 4.340 -0.001 0.000 0.282 139 L C 0.141 177.078 176.870 0.112 0.000 1.036 139 L CA -0.481 54.364 54.840 0.008 0.000 0.806 139 L CB 1.697 43.694 42.059 -0.103 0.000 1.220 139 L HN 0.467 nan 8.230 nan 0.000 0.429 140 T N 1.762 116.355 114.554 0.064 0.000 2.743 140 T HA 0.439 4.788 4.350 -0.001 0.000 0.292 140 T C -0.664 174.139 174.700 0.173 0.000 0.972 140 T CA -0.235 61.960 62.100 0.159 0.000 0.967 140 T CB 0.099 69.026 68.868 0.097 0.000 0.926 140 T HN 0.165 nan 8.240 nan 0.000 0.459 141 Y N 1.706 122.161 120.300 0.258 0.000 2.323 141 Y HA 0.477 5.026 4.550 -0.001 0.000 0.331 141 Y C 1.174 177.245 175.900 0.286 0.000 1.092 141 Y CA -0.719 57.573 58.100 0.320 0.000 1.150 141 Y CB 1.370 40.053 38.460 0.372 0.000 1.200 141 Y HN 0.436 nan 8.280 nan 0.000 0.472 142 T N 1.992 116.761 114.554 0.358 0.000 2.861 142 T HA 0.741 5.090 4.350 -0.001 0.000 0.287 142 T C 0.006 174.866 174.700 0.266 0.000 1.003 142 T CA -0.496 61.755 62.100 0.252 0.000 0.977 142 T CB 1.687 70.648 68.868 0.156 0.000 0.996 142 T HN 0.991 nan 8.240 nan 0.000 0.448 143 G N 1.536 110.489 108.800 0.255 0.000 2.512 143 G HA2 0.623 4.582 3.960 -0.001 0.000 0.186 143 G HA3 0.623 4.582 3.960 -0.001 0.000 0.186 143 G C -0.925 174.138 174.900 0.272 0.000 1.189 143 G CA 0.034 45.290 45.100 0.261 0.000 0.994 143 G HN 1.021 nan 8.290 nan 0.000 0.506 144 S N -0.831 115.058 115.700 0.314 0.000 2.811 144 S HA 0.903 5.372 4.470 -0.001 0.000 0.311 144 S C -1.182 173.735 174.600 0.529 0.000 1.152 144 S CA -0.192 58.226 58.200 0.362 0.000 0.864 144 S CB 2.238 65.576 63.200 0.229 0.000 1.226 144 S HN 1.834 nan 8.310 nan 0.000 0.541 145 W N -0.021 121.421 121.300 0.236 0.000 3.075 145 W HA 0.768 5.426 4.660 -0.002 0.000 0.334 145 W C -1.964 174.667 176.519 0.186 0.000 1.243 145 W CA -0.657 56.825 57.345 0.229 0.000 1.170 145 W CB 0.264 29.864 29.460 0.233 0.000 1.452 145 W HN 0.685 nan 8.180 nan 0.000 0.572 146 D N 0.658 121.159 120.400 0.169 0.000 2.596 146 D HA 0.675 5.314 4.640 -0.001 0.000 0.262 146 D C -1.382 174.952 176.300 0.057 0.000 1.210 146 D CA -0.091 53.859 54.000 -0.083 0.000 0.873 146 D CB 3.106 43.917 40.800 0.019 0.000 1.408 146 D HN 0.334 nan 8.370 nan 0.000 0.441 147 F N -1.772 118.114 119.950 -0.107 0.000 2.773 147 F HA 0.586 5.112 4.527 -0.002 0.000 0.314 147 F C -1.358 174.443 175.800 0.002 0.000 1.160 147 F CA -0.768 57.213 58.000 -0.031 0.000 0.920 147 F CB 1.784 40.800 39.000 0.028 0.000 1.323 147 F HN 0.131 nan 8.300 nan 0.000 0.457 148 T N 1.026 115.794 114.554 0.357 0.000 2.916 148 T HA 0.622 4.971 4.350 -0.001 0.000 0.298 148 T C -0.581 174.311 174.700 0.320 0.000 1.031 148 T CA 0.087 62.331 62.100 0.241 0.000 0.993 148 T CB 1.163 70.099 68.868 0.113 0.000 1.045 148 T HN 1.324 nan 8.240 nan 0.000 0.454 149 S N 3.946 119.778 115.700 0.219 0.000 2.671 149 S HA 0.537 5.006 4.470 -0.001 0.000 0.272 149 S C 0.461 175.135 174.600 0.123 0.000 1.174 149 S CA -0.677 57.626 58.200 0.171 0.000 1.004 149 S CB 0.284 63.554 63.200 0.117 0.000 1.077 149 S HN 0.928 nan 8.310 nan 0.000 0.553 150 N N 0.310 119.089 118.700 0.130 0.000 2.413 150 N HA 0.496 5.236 4.740 -0.001 0.000 0.266 150 N C -0.812 174.737 175.510 0.065 0.000 1.238 150 N CA -0.593 52.507 53.050 0.084 0.000 0.972 150 N CB 0.212 38.751 38.487 0.087 0.000 1.210 150 N HN 0.918 nan 8.380 nan 0.000 0.547 151 A N 0.062 122.898 122.820 0.027 0.000 2.276 151 A HA 0.401 4.721 4.320 -0.001 0.000 0.316 151 A C -0.480 177.111 177.584 0.012 0.000 1.229 151 A CA -0.671 51.371 52.037 0.009 0.000 0.851 151 A CB -0.221 18.766 19.000 -0.022 0.000 1.165 151 A HN 0.740 nan 8.150 nan 0.000 0.513 152 N N 3.165 121.870 118.700 0.009 0.000 2.690 152 N HA 0.139 4.878 4.740 -0.001 0.000 0.255 152 N C 0.047 175.536 175.510 -0.036 0.000 1.195 152 N CA -0.369 52.674 53.050 -0.013 0.000 0.790 152 N CB 0.945 39.428 38.487 -0.006 0.000 1.216 152 N HN 0.641 nan 8.380 nan 0.000 0.528 153 L N 0.921 122.118 121.223 -0.044 0.000 2.549 153 L HA 0.100 4.439 4.340 -0.001 0.000 0.229 153 L C 0.076 176.902 176.870 -0.072 0.000 1.158 153 L CA 0.490 55.297 54.840 -0.055 0.000 0.842 153 L CB -0.042 41.972 42.059 -0.074 0.000 0.952 153 L HN 0.345 nan 8.230 nan 0.000 0.452 154 N N 1.109 119.764 118.700 -0.075 0.000 2.438 154 N HA -0.120 4.619 4.740 -0.001 0.000 0.267 154 N C 0.802 176.274 175.510 -0.063 0.000 1.222 154 N CA 0.240 53.242 53.050 -0.080 0.000 0.930 154 N CB 0.939 39.385 38.487 -0.068 0.000 1.083 154 N HN 0.214 nan 8.380 nan 0.000 0.476 155 N N 2.542 121.209 118.700 -0.055 0.000 2.205 155 N HA -0.235 4.504 4.740 -0.001 0.000 0.186 155 N C 1.415 176.905 175.510 -0.033 0.000 1.015 155 N CA 1.238 54.269 53.050 -0.032 0.000 0.862 155 N CB 0.123 38.599 38.487 -0.018 0.000 0.986 155 N HN 0.564 nan 8.380 nan 0.000 0.429 156 E N 0.848 121.028 120.200 -0.034 0.000 2.153 156 E HA -0.267 4.083 4.350 -0.001 0.000 0.194 156 E C 1.612 178.202 176.600 -0.017 0.000 0.988 156 E CA 1.223 57.609 56.400 -0.022 0.000 0.811 156 E CB -0.277 29.410 29.700 -0.021 0.000 0.746 156 E HN 0.604 nan 8.360 nan 0.000 0.466 157 E N 0.353 120.535 120.200 -0.030 0.000 2.153 157 E HA -0.118 4.231 4.350 -0.001 0.000 0.194 157 E C 1.238 177.834 176.600 -0.007 0.000 0.988 157 E CA 2.079 58.471 56.400 -0.012 0.000 0.811 157 E CB -0.498 29.177 29.700 -0.042 0.000 0.746 157 E HN 0.451 nan 8.360 nan 0.000 0.466 158 G N -0.013 108.737 108.800 -0.083 0.000 2.144 158 G HA2 -0.279 3.680 3.960 -0.001 0.000 0.218 158 G HA3 -0.279 3.680 3.960 -0.001 0.000 0.218 158 G C -0.109 174.632 174.900 -0.265 0.000 0.988 158 G CA 0.051 45.106 45.100 -0.074 0.000 0.659 158 G HN 0.252 nan 8.290 nan 0.000 0.522 159 R N 0.792 120.966 120.500 -0.543 0.000 2.643 159 R HA 0.399 4.738 4.340 -0.001 0.000 0.270 159 R C -2.373 173.773 176.300 -0.258 0.000 1.061 159 R CA -1.052 54.613 56.100 -0.725 0.000 1.107 159 R CB 0.298 30.209 30.300 -0.649 0.000 0.999 159 R HN 0.164 nan 8.270 nan 0.000 0.460 160 P HA 0.157 nan 4.420 nan 0.000 0.284 160 P C -0.485 176.802 177.300 -0.021 0.000 1.253 160 P CA -0.445 62.641 63.100 -0.024 0.000 0.800 160 P CB 0.758 32.496 31.700 0.063 0.000 0.961 161 N N 0.583 119.251 118.700 -0.053 0.000 2.368 161 N HA -0.032 4.707 4.740 -0.001 0.000 0.176 161 N C -0.393 175.010 175.510 -0.180 0.000 1.021 161 N CA 1.109 54.017 53.050 -0.236 0.000 0.888 161 N CB -0.148 38.113 38.487 -0.376 0.000 0.995 161 N HN 0.460 nan 8.380 nan 0.000 0.437 162 Y N 0.605 120.802 120.300 -0.173 0.000 2.301 162 Y HA 0.436 4.985 4.550 -0.002 0.000 0.325 162 Y C -1.720 174.168 175.900 -0.020 0.000 1.103 162 Y CA -1.176 56.851 58.100 -0.123 0.000 1.182 162 Y CB 0.281 38.651 38.460 -0.151 0.000 1.139 162 Y HN -0.184 nan 8.280 nan 0.000 0.443 163 L N 6.498 127.768 121.223 0.078 0.000 2.481 163 L HA 0.258 4.597 4.340 -0.001 0.000 0.255 163 L C 0.779 177.632 176.870 -0.028 0.000 1.192 163 L CA -0.396 54.425 54.840 -0.032 0.000 0.924 163 L CB 1.266 43.410 42.059 0.142 0.000 1.179 163 L HN 0.560 nan 8.230 nan 0.000 0.491 164 N N 0.779 119.381 118.700 -0.165 0.000 2.149 164 N HA -0.204 4.535 4.740 -0.001 0.000 0.188 164 N C 1.229 176.692 175.510 -0.078 0.000 1.019 164 N CA 1.799 54.824 53.050 -0.042 0.000 0.857 164 N CB 0.349 38.806 38.487 -0.050 0.000 0.997 164 N HN 0.456 nan 8.380 nan 0.000 0.426 165 D N -0.308 120.024 120.400 -0.114 0.000 2.219 165 D HA -0.084 4.555 4.640 -0.001 0.000 0.205 165 D C 0.913 177.106 176.300 -0.178 0.000 0.970 165 D CA 0.830 54.752 54.000 -0.130 0.000 0.851 165 D CB -0.056 40.671 40.800 -0.121 0.000 0.943 165 D HN 0.430 nan 8.370 nan 0.000 0.488 166 D N -1.337 118.950 120.400 -0.189 0.000 2.369 166 D HA 0.010 4.649 4.640 -0.001 0.000 0.231 166 D C 0.092 176.043 176.300 -0.582 0.000 0.967 166 D CA 0.552 54.341 54.000 -0.352 0.000 0.905 166 D CB 0.692 41.264 40.800 -0.380 0.000 1.044 166 D HN 0.176 nan 8.370 nan 0.000 0.487 167 Y N -1.230 119.039 120.300 -0.051 0.000 2.570 167 Y HA 0.228 4.777 4.550 -0.001 0.000 0.345 167 Y C 0.290 176.114 175.900 -0.126 0.000 1.014 167 Y CA -0.952 57.090 58.100 -0.097 0.000 1.063 167 Y CB 0.820 39.271 38.460 -0.015 0.000 1.272 167 Y HN -0.209 nan 8.280 nan 0.000 0.477 168 Y N -0.630 119.788 120.300 0.196 0.000 2.448 168 Y HA 0.020 4.569 4.550 -0.001 0.000 0.289 168 Y C 1.469 177.431 175.900 0.104 0.000 1.114 168 Y CA 0.686 58.852 58.100 0.111 0.000 1.235 168 Y CB 0.245 38.747 38.460 0.070 0.000 1.045 168 Y HN 0.490 nan 8.280 nan 0.000 0.554 169 T N 1.092 115.800 114.554 0.256 0.000 2.928 169 T HA 0.359 4.708 4.350 -0.001 0.000 0.284 169 T C -0.185 174.597 174.700 0.138 0.000 1.008 169 T CA -0.739 61.461 62.100 0.166 0.000 1.057 169 T CB 0.668 69.588 68.868 0.087 0.000 1.018 169 T HN -0.000 nan 8.240 nan 0.000 0.493 170 K N 1.901 122.375 120.400 0.124 0.000 2.210 170 K HA 0.459 4.778 4.320 -0.001 0.000 0.236 170 K C -0.514 176.144 176.600 0.097 0.000 1.016 170 K CA -0.850 55.447 56.287 0.017 0.000 0.913 170 K CB 0.538 32.966 32.500 -0.121 0.000 1.141 170 K HN 0.659 nan 8.250 nan 0.000 0.462 171 F N 0.566 120.542 119.950 0.044 0.000 2.969 171 F HA -0.194 4.332 4.527 -0.001 0.000 0.273 171 F C 0.247 176.036 175.800 -0.017 0.000 0.986 171 F CA -0.052 57.956 58.000 0.012 0.000 0.926 171 F CB -1.638 37.368 39.000 0.009 0.000 0.887 171 F HN 0.333 nan 8.300 nan 0.000 0.816 172 I N 0.970 121.570 120.570 0.049 0.000 2.671 172 I HA 0.186 4.355 4.170 -0.001 0.000 0.285 172 I C 1.513 177.644 176.117 0.024 0.000 1.148 172 I CA 1.198 62.468 61.300 -0.049 0.000 1.386 172 I CB -0.381 37.549 38.000 -0.116 0.000 1.406 172 I HN 0.728 nan 8.210 nan 0.000 0.540 173 G N 5.396 114.167 108.800 -0.048 0.000 2.159 173 G HA2 -0.302 3.657 3.960 -0.001 0.000 0.256 173 G HA3 -0.302 3.657 3.960 -0.001 0.000 0.256 173 G C 0.932 175.861 174.900 0.049 0.000 0.977 173 G CA 0.495 45.617 45.100 0.037 0.000 0.652 173 G HN 0.646 nan 8.290 nan 0.000 0.531 174 K N -0.725 119.698 120.400 0.038 0.000 2.218 174 K HA 0.275 4.594 4.320 -0.001 0.000 0.214 174 K C 2.505 179.110 176.600 0.007 0.000 1.033 174 K CA 0.354 56.660 56.287 0.032 0.000 0.949 174 K CB 0.046 32.597 32.500 0.085 0.000 0.993 174 K HN 0.151 nan 8.250 nan 0.000 0.464 175 R N 0.909 121.422 120.500 0.021 0.000 2.096 175 R HA -0.058 4.281 4.340 -0.001 0.000 0.235 175 R C 0.755 177.034 176.300 -0.036 0.000 1.127 175 R CA 1.213 57.309 56.100 -0.007 0.000 0.968 175 R CB -0.036 30.278 30.300 0.022 0.000 0.861 175 R HN 0.168 nan 8.270 nan 0.000 0.440 176 V N -4.632 115.224 119.914 -0.097 0.000 3.188 176 V HA 0.644 4.763 4.120 -0.001 0.000 0.305 176 V C 0.071 176.075 176.094 -0.151 0.000 1.232 176 V CA -1.197 60.997 62.300 -0.177 0.000 1.043 176 V CB 1.299 32.884 31.823 -0.396 0.000 1.068 176 V HN 0.120 nan 8.190 nan 0.000 0.439 177 G N 0.808 109.525 108.800 -0.138 0.000 2.484 177 G HA2 0.408 4.367 3.960 -0.001 0.000 0.235 177 G HA3 0.408 4.367 3.960 -0.001 0.000 0.235 177 G C -0.511 174.284 174.900 -0.175 0.000 1.282 177 G CA -0.069 44.970 45.100 -0.102 0.000 0.857 177 G HN 1.280 nan 8.290 nan 0.000 0.571 178 L N 2.466 123.556 121.223 -0.221 0.000 2.380 178 L HA 0.520 4.859 4.340 -0.001 0.000 0.273 178 L C -0.033 176.685 176.870 -0.254 0.000 1.138 178 L CA -0.087 54.542 54.840 -0.352 0.000 0.832 178 L CB 1.304 42.920 42.059 -0.739 0.000 1.124 178 L HN 0.245 nan 8.230 nan 0.000 0.454 179 V N 4.371 124.070 119.914 -0.359 0.000 2.581 179 V HA 0.319 4.438 4.120 -0.001 0.000 0.303 179 V C 1.179 176.789 176.094 -0.806 0.000 1.041 179 V CA 0.108 62.080 62.300 -0.547 0.000 0.907 179 V CB 1.476 33.035 31.823 -0.442 0.000 0.994 179 V HN 0.970 nan 8.190 nan 0.000 0.442 180 S N 2.556 117.404 115.700 -1.419 0.000 2.440 180 S HA -0.151 4.318 4.470 -0.001 0.000 0.240 180 S C 1.864 176.187 174.600 -0.461 0.000 1.014 180 S CA 1.417 58.932 58.200 -1.142 0.000 0.980 180 S CB -0.539 61.908 63.200 -1.254 0.000 0.775 180 S HN 1.114 nan 8.310 nan 0.000 0.499 181 G N 1.581 109.897 108.800 -0.808 0.000 2.471 181 G HA2 -0.093 3.866 3.960 -0.001 0.000 0.219 181 G HA3 -0.093 3.866 3.960 -0.001 0.000 0.219 181 G C 1.031 175.815 174.900 -0.194 0.000 1.125 181 G CA 0.734 45.314 45.100 -0.866 0.000 0.775 181 G HN 0.544 nan 8.290 nan 0.000 0.548 182 D N 0.889 121.226 120.400 -0.104 0.000 2.347 182 D HA 0.131 4.771 4.640 -0.001 0.000 0.215 182 D C 1.587 178.089 176.300 0.337 0.000 0.976 182 D CA 0.469 54.578 54.000 0.182 0.000 0.884 182 D CB 0.160 40.992 40.800 0.053 0.000 0.915 182 D HN 0.310 nan 8.370 nan 0.000 0.526 183 A N 1.084 124.061 122.820 0.263 0.000 2.388 183 A HA 0.184 4.504 4.320 -0.001 0.000 0.257 183 A C 0.393 177.982 177.584 0.008 0.000 1.095 183 A CA -0.231 51.903 52.037 0.161 0.000 0.791 183 A CB 0.527 19.654 19.000 0.213 0.000 1.029 183 A HN -0.107 nan 8.150 nan 0.000 0.489 184 K N 3.045 123.316 120.400 -0.215 0.000 2.297 184 K HA 0.227 4.546 4.320 -0.001 0.000 0.286 184 K C -1.903 174.646 176.600 -0.084 0.000 1.053 184 K CA -1.547 54.583 56.287 -0.263 0.000 0.940 184 K CB 0.974 33.229 32.500 -0.408 0.000 1.019 184 K HN 0.371 nan 8.250 nan 0.000 0.475 185 P HA -0.234 nan 4.420 nan 0.000 0.217 185 P C 0.847 178.105 177.300 -0.070 0.000 1.148 185 P CA 1.109 64.202 63.100 -0.011 0.000 0.828 185 P CB 0.183 31.909 31.700 0.042 0.000 0.783 186 A N -0.549 122.220 122.820 -0.085 0.000 2.070 186 A HA -0.172 4.147 4.320 -0.001 0.000 0.220 186 A C 1.957 179.436 177.584 -0.175 0.000 1.159 186 A CA 1.596 53.569 52.037 -0.107 0.000 0.656 186 A CB -0.650 18.294 19.000 -0.093 0.000 0.800 186 A HN 0.213 nan 8.150 nan 0.000 0.453 187 K N -1.959 118.285 120.400 -0.260 0.000 2.450 187 K HA 0.189 4.508 4.320 -0.001 0.000 0.206 187 K C -0.831 175.293 176.600 -0.793 0.000 1.148 187 K CA 0.069 56.068 56.287 -0.481 0.000 1.014 187 K CB 0.590 32.766 32.500 -0.540 0.000 0.966 187 K HN 0.619 nan 8.250 nan 0.000 0.566 188 H N 0.076 119.006 119.070 -0.234 0.000 2.877 188 H HA 0.353 4.909 4.556 -0.001 0.000 0.347 188 H C -1.456 173.588 175.328 -0.473 0.000 1.042 188 H CA -0.678 55.141 56.048 -0.381 0.000 1.276 188 H CB 1.918 31.453 29.762 -0.379 0.000 1.681 188 H HN -0.231 nan 8.280 nan 0.000 0.521 189 K N 2.592 122.728 120.400 -0.440 0.000 2.601 189 K HA 0.321 4.640 4.320 -0.001 0.000 0.249 189 K C -1.695 174.704 176.600 -0.336 0.000 0.966 189 K CA -0.627 55.464 56.287 -0.328 0.000 0.827 189 K CB 1.122 33.548 32.500 -0.123 0.000 1.178 189 K HN 0.448 nan 8.250 nan 0.000 0.437 190 Y N 2.009 122.290 120.300 -0.031 0.000 2.518 190 Y HA 0.227 4.776 4.550 -0.001 0.000 0.344 190 Y C 0.460 176.406 175.900 0.077 0.000 0.982 190 Y CA -0.740 57.258 58.100 -0.171 0.000 1.234 190 Y CB 0.898 38.832 38.460 -0.877 0.000 1.114 190 Y HN 0.389 nan 8.280 nan 0.000 0.515 191 T N -0.828 114.010 114.554 0.473 0.000 2.856 191 T HA 0.738 5.087 4.350 -0.001 0.000 0.283 191 T C -0.146 174.795 174.700 0.400 0.000 1.008 191 T CA -0.975 61.354 62.100 0.382 0.000 0.997 191 T CB 1.583 70.567 68.868 0.193 0.000 0.992 191 T HN 0.466 nan 8.240 nan 0.000 0.454 192 S N 2.256 118.119 115.700 0.272 0.000 2.503 192 S HA 0.648 5.117 4.470 -0.001 0.000 0.301 192 S C -0.876 173.622 174.600 -0.169 0.000 1.087 192 S CA -0.830 57.343 58.200 -0.045 0.000 1.042 192 S CB 1.852 65.117 63.200 0.108 0.000 1.043 192 S HN 0.955 nan 8.310 nan 0.000 0.489 193 Q N 1.870 121.354 119.800 -0.527 0.000 2.263 193 Q HA 0.531 4.870 4.340 -0.001 0.000 0.266 193 Q C -2.126 173.538 176.000 -0.560 0.000 1.002 193 Q CA -0.532 55.080 55.803 -0.318 0.000 0.790 193 Q CB 1.255 29.912 28.738 -0.134 0.000 1.272 193 Q HN 0.783 nan 8.270 nan 0.000 0.435 194 F N 1.361 121.335 119.950 0.039 0.000 2.532 194 F HA 0.444 4.970 4.527 -0.001 0.000 0.321 194 F C -0.231 175.607 175.800 0.063 0.000 1.089 194 F CA -0.900 57.091 58.000 -0.015 0.000 0.926 194 F CB 1.881 40.821 39.000 -0.099 0.000 1.168 194 F HN 0.409 nan 8.300 nan 0.000 0.459 195 E N 1.643 121.946 120.200 0.171 0.000 2.113 195 E HA 0.530 4.879 4.350 -0.001 0.000 0.273 195 E C -1.189 175.444 176.600 0.056 0.000 0.924 195 E CA -0.438 56.030 56.400 0.112 0.000 0.764 195 E CB 1.836 31.559 29.700 0.039 0.000 1.104 195 E HN 0.286 nan 8.360 nan 0.000 0.406 196 V N 3.401 123.358 119.914 0.072 0.000 2.378 196 V HA 0.226 4.345 4.120 -0.001 0.000 0.288 196 V C -0.655 175.339 176.094 -0.168 0.000 1.016 196 V CA -0.781 61.450 62.300 -0.116 0.000 0.840 196 V CB 1.598 33.325 31.823 -0.160 0.000 0.994 196 V HN 0.618 nan 8.190 nan 0.000 0.431 197 D N 3.982 124.263 120.400 -0.198 0.000 2.454 197 D HA 0.293 4.932 4.640 -0.001 0.000 0.225 197 D C 0.612 176.820 176.300 -0.153 0.000 1.081 197 D CA -0.340 53.594 54.000 -0.110 0.000 0.864 197 D CB 0.955 41.722 40.800 -0.054 0.000 1.040 197 D HN 0.384 nan 8.370 nan 0.000 0.517 198 F N 2.116 122.034 119.950 -0.054 0.000 2.365 198 F HA -0.057 4.469 4.527 -0.002 0.000 0.300 198 F C 2.394 178.160 175.800 -0.057 0.000 1.090 198 F CA 0.759 58.708 58.000 -0.085 0.000 1.408 198 F CB 0.047 38.973 39.000 -0.123 0.000 1.060 198 F HN 0.495 nan 8.300 nan 0.000 0.534 199 A N 0.247 123.135 122.820 0.112 0.000 1.841 199 A HA -0.255 4.064 4.320 -0.001 0.000 0.216 199 A C 2.271 179.874 177.584 0.031 0.000 1.199 199 A CA 2.527 54.600 52.037 0.059 0.000 0.621 199 A CB -1.468 17.555 19.000 0.037 0.000 0.835 199 A HN 0.375 nan 8.150 nan 0.000 0.445 200 T N -3.606 110.952 114.554 0.007 0.000 3.118 200 T HA 0.119 4.468 4.350 -0.001 0.000 0.260 200 T C 0.656 175.348 174.700 -0.014 0.000 1.139 200 T CA 0.938 63.035 62.100 -0.005 0.000 1.085 200 T CB -0.380 68.478 68.868 -0.016 0.000 0.934 200 T HN 0.519 nan 8.240 nan 0.000 0.518 201 K N 0.292 120.676 120.400 -0.027 0.000 3.069 201 K HA -0.122 4.197 4.320 -0.001 0.000 0.267 201 K C -0.491 176.067 176.600 -0.070 0.000 1.082 201 K CA 0.587 56.846 56.287 -0.046 0.000 0.782 201 K CB -0.854 31.653 32.500 0.011 0.000 1.230 201 K HN 0.343 nan 8.250 nan 0.000 0.488 202 K N 0.380 120.721 120.400 -0.098 0.000 2.156 202 K HA 0.508 4.827 4.320 -0.001 0.000 0.254 202 K C -0.357 176.158 176.600 -0.142 0.000 0.950 202 K CA -0.629 55.604 56.287 -0.091 0.000 0.849 202 K CB 1.675 34.138 32.500 -0.062 0.000 1.100 202 K HN 0.187 nan 8.250 nan 0.000 0.434 203 M N 1.613 121.130 119.600 -0.138 0.000 2.259 203 M HA 0.265 4.744 4.480 -0.001 0.000 0.304 203 M C -0.606 175.633 176.300 -0.102 0.000 1.019 203 M CA -0.257 54.947 55.300 -0.160 0.000 0.922 203 M CB 1.747 34.163 32.600 -0.307 0.000 1.600 203 M HN 0.745 nan 8.290 nan 0.000 0.433 204 T N 1.289 115.808 114.554 -0.058 0.000 2.841 204 T HA 1.055 5.404 4.350 -0.001 0.000 0.276 204 T C 0.052 174.742 174.700 -0.015 0.000 1.003 204 T CA -0.294 61.778 62.100 -0.047 0.000 0.995 204 T CB 1.911 70.748 68.868 -0.052 0.000 1.260 204 T HN 1.057 nan 8.240 nan 0.000 0.581 205 G N -0.262 108.484 108.800 -0.091 0.000 2.337 205 G HA2 0.465 4.424 3.960 -0.001 0.000 0.298 205 G HA3 0.465 4.424 3.960 -0.001 0.000 0.298 205 G C -2.259 172.445 174.900 -0.327 0.000 1.335 205 G CA -1.097 43.867 45.100 -0.226 0.000 0.875 205 G HN 0.763 nan 8.290 nan 0.000 0.579 206 K N -0.173 119.946 120.400 -0.469 0.000 2.427 206 K HA 0.594 4.913 4.320 -0.001 0.000 0.252 206 K C -0.850 175.445 176.600 -0.508 0.000 0.931 206 K CA -0.689 55.368 56.287 -0.384 0.000 0.793 206 K CB 2.542 34.902 32.500 -0.234 0.000 1.211 206 K HN 0.349 nan 8.250 nan 0.000 0.426 207 L N 2.501 123.427 121.223 -0.495 0.000 2.265 207 L HA 0.411 4.750 4.340 -0.001 0.000 0.289 207 L C -0.383 176.322 176.870 -0.275 0.000 1.033 207 L CA -0.496 53.934 54.840 -0.684 0.000 0.814 207 L CB 1.445 42.704 42.059 -1.333 0.000 1.203 207 L HN 0.586 nan 8.230 nan 0.000 0.423 208 S N 1.164 116.932 115.700 0.114 0.000 2.648 208 S HA 0.454 4.923 4.470 -0.001 0.000 0.305 208 S C -0.950 173.942 174.600 0.486 0.000 1.094 208 S CA -0.717 57.621 58.200 0.230 0.000 0.983 208 S CB 2.326 65.588 63.200 0.102 0.000 1.101 208 S HN 0.540 nan 8.310 nan 0.000 0.514 209 D N 1.000 121.574 120.400 0.290 0.000 2.454 209 D HA 0.343 4.982 4.640 -0.001 0.000 0.247 209 D C 0.387 176.716 176.300 0.049 0.000 1.129 209 D CA -0.298 53.812 54.000 0.183 0.000 0.877 209 D CB 0.135 41.089 40.800 0.257 0.000 1.082 209 D HN 0.507 nan 8.370 nan 0.000 0.537 210 K N 1.761 122.151 120.400 -0.016 0.000 1.804 210 K HA -0.264 4.055 4.320 -0.001 0.000 0.138 210 K C 1.133 177.737 176.600 0.007 0.000 0.925 210 K CA 2.027 58.298 56.287 -0.027 0.000 0.308 210 K CB -0.938 31.519 32.500 -0.072 0.000 0.710 210 K HN 0.608 nan 8.250 nan 0.000 0.806 211 E N 2.702 122.898 120.200 -0.006 0.000 2.474 211 E HA 0.013 4.362 4.350 -0.001 0.000 0.194 211 E C 0.420 177.023 176.600 0.005 0.000 1.041 211 E CA 0.807 57.206 56.400 -0.002 0.000 0.874 211 E CB 0.161 29.853 29.700 -0.013 0.000 0.914 211 E HN 0.356 nan 8.360 nan 0.000 0.498 212 K N 1.368 121.781 120.400 0.020 0.000 2.211 212 K HA 0.211 4.530 4.320 -0.001 0.000 0.275 212 K C -0.760 175.855 176.600 0.025 0.000 1.024 212 K CA -0.320 55.981 56.287 0.023 0.000 0.887 212 K CB 0.940 33.465 32.500 0.041 0.000 1.084 212 K HN -0.173 nan 8.250 nan 0.000 0.463 213 T N 5.336 119.883 114.554 -0.011 0.000 2.884 213 T HA 0.152 4.501 4.350 -0.001 0.000 0.298 213 T C 1.156 175.812 174.700 -0.074 0.000 0.998 213 T CA -0.423 61.650 62.100 -0.045 0.000 1.124 213 T CB 0.561 69.387 68.868 -0.070 0.000 0.931 213 T HN 0.461 nan 8.240 nan 0.000 0.531 214 I N 0.661 121.159 120.570 -0.119 0.000 3.565 214 I HA 0.241 4.410 4.170 -0.001 0.000 0.287 214 I C -0.191 175.619 176.117 -0.512 0.000 1.193 214 I CA 0.499 61.641 61.300 -0.262 0.000 1.402 214 I CB -0.043 37.823 38.000 -0.224 0.000 1.284 214 I HN 0.554 nan 8.210 nan 0.000 0.454 215 Y N 1.082 121.217 120.300 -0.275 0.000 2.524 215 Y HA 0.423 4.973 4.550 -0.001 0.000 0.347 215 Y C 0.424 176.152 175.900 -0.287 0.000 1.005 215 Y CA -1.092 56.837 58.100 -0.284 0.000 1.025 215 Y CB 1.783 40.019 38.460 -0.375 0.000 1.275 215 Y HN -0.111 nan 8.280 nan 0.000 0.460 216 T N -0.111 114.395 114.554 -0.081 0.000 2.855 216 T HA 0.739 5.088 4.350 -0.001 0.000 0.281 216 T C -0.688 173.926 174.700 -0.144 0.000 1.007 216 T CA -0.784 61.238 62.100 -0.130 0.000 1.009 216 T CB 1.172 69.975 68.868 -0.108 0.000 0.983 216 T HN 0.697 nan 8.240 nan 0.000 0.455 217 V N 0.291 120.107 119.914 -0.163 0.000 2.769 217 V HA 0.770 4.889 4.120 -0.001 0.000 0.312 217 V C -1.099 174.934 176.094 -0.103 0.000 1.061 217 V CA -0.999 61.213 62.300 -0.147 0.000 0.931 217 V CB 1.964 33.704 31.823 -0.139 0.000 1.010 217 V HN 0.971 nan 8.190 nan 0.000 0.433 218 N N 2.475 121.120 118.700 -0.092 0.000 2.371 218 N HA 0.795 5.534 4.740 -0.001 0.000 0.291 218 N C -0.851 174.624 175.510 -0.058 0.000 1.053 218 N CA -0.094 52.913 53.050 -0.072 0.000 0.870 218 N CB 2.239 40.691 38.487 -0.059 0.000 1.503 218 N HN 1.240 nan 8.380 nan 0.000 0.485 219 A N 1.296 124.074 122.820 -0.071 0.000 2.498 219 A HA 0.517 4.836 4.320 -0.001 0.000 0.298 219 A C -1.408 176.167 177.584 -0.015 0.000 1.075 219 A CA -0.762 51.258 52.037 -0.028 0.000 0.714 219 A CB 1.554 20.509 19.000 -0.075 0.000 1.299 219 A HN 0.468 nan 8.150 nan 0.000 0.407 220 D N 1.778 122.206 120.400 0.047 0.000 2.280 220 D HA 0.414 5.053 4.640 -0.001 0.000 0.236 220 D C -0.335 176.031 176.300 0.111 0.000 1.082 220 D CA 0.257 54.287 54.000 0.050 0.000 0.834 220 D CB 1.355 42.184 40.800 0.048 0.000 1.100 220 D HN 0.430 nan 8.370 nan 0.000 0.486 221 I N 1.988 122.611 120.570 0.089 0.000 2.529 221 I HA 0.161 4.330 4.170 -0.001 0.000 0.284 221 I C 0.924 177.121 176.117 0.134 0.000 1.082 221 I CA 0.062 61.460 61.300 0.164 0.000 1.406 221 I CB 0.668 38.716 38.000 0.080 0.000 1.405 221 I HN 0.069 nan 8.210 nan 0.000 0.548 222 R N 5.034 125.631 120.500 0.162 0.000 2.607 222 R HA 0.470 4.809 4.340 -0.001 0.000 0.278 222 R C 0.183 176.546 176.300 0.104 0.000 1.637 222 R CA 0.321 56.485 56.100 0.108 0.000 1.325 222 R CB 0.549 30.900 30.300 0.086 0.000 1.211 222 R HN 0.933 nan 8.270 nan 0.000 0.565 223 G N 3.370 112.227 108.800 0.095 0.000 2.536 223 G HA2 -0.438 3.521 3.960 -0.001 0.000 0.280 223 G HA3 -0.438 3.521 3.960 -0.001 0.000 0.280 223 G C 0.222 175.200 174.900 0.129 0.000 1.152 223 G CA 0.463 45.611 45.100 0.081 0.000 0.970 223 G HN 0.698 nan 8.290 nan 0.000 0.549 224 N N 0.975 119.745 118.700 0.117 0.000 2.280 224 N HA 0.164 4.904 4.740 -0.001 0.000 0.192 224 N C 0.962 176.615 175.510 0.239 0.000 1.109 224 N CA 0.478 53.641 53.050 0.189 0.000 0.855 224 N CB 0.167 38.689 38.487 0.057 0.000 0.974 224 N HN 0.596 nan 8.380 nan 0.000 0.482 225 R N 0.368 120.953 120.500 0.141 0.000 2.541 225 R HA 0.544 4.883 4.340 -0.001 0.000 0.254 225 R C -0.185 176.216 176.300 0.167 0.000 1.130 225 R CA -0.536 55.573 56.100 0.015 0.000 1.152 225 R CB 0.016 30.296 30.300 -0.033 0.000 1.222 225 R HN 0.280 nan 8.270 nan 0.000 0.579 226 F N -2.697 117.273 119.950 0.032 0.000 2.713 226 F HA 0.681 5.208 4.527 -0.001 0.000 0.311 226 F C -0.886 174.924 175.800 0.016 0.000 1.141 226 F CA -1.001 57.017 58.000 0.029 0.000 0.939 226 F CB 1.528 40.532 39.000 0.007 0.000 1.325 226 F HN 0.588 nan 8.300 nan 0.000 0.453 227 T N -1.446 113.289 114.554 0.303 0.000 2.821 227 T HA 0.946 5.295 4.350 -0.001 0.000 0.306 227 T C -0.505 174.300 174.700 0.175 0.000 1.313 227 T CA -0.323 61.891 62.100 0.189 0.000 1.012 227 T CB 1.290 70.214 68.868 0.095 0.000 1.298 227 T HN 2.378 nan 8.240 nan 0.000 0.502 228 G N -0.321 108.549 108.800 0.117 0.000 2.368 228 G HA2 0.648 4.607 3.960 -0.001 0.000 0.269 228 G HA3 0.648 4.607 3.960 -0.001 0.000 0.269 228 G C -1.623 173.287 174.900 0.018 0.000 1.291 228 G CA -0.016 45.120 45.100 0.060 0.000 0.903 228 G HN 1.649 nan 8.290 nan 0.000 0.483 229 A N -1.222 121.576 122.820 -0.037 0.000 2.498 229 A HA 1.047 5.367 4.320 -0.001 0.000 0.298 229 A C -0.119 177.349 177.584 -0.194 0.000 1.075 229 A CA 0.418 52.393 52.037 -0.103 0.000 0.714 229 A CB 1.527 20.482 19.000 -0.076 0.000 1.299 229 A HN 2.456 nan 8.150 nan 0.000 0.407 230 A N 0.752 123.364 122.820 -0.348 0.000 2.318 230 A HA 0.760 5.079 4.320 -0.001 0.000 0.324 230 A C -0.221 177.223 177.584 -0.234 0.000 1.170 230 A CA -0.397 51.371 52.037 -0.448 0.000 0.810 230 A CB 0.783 19.099 19.000 -1.141 0.000 1.198 230 A HN 0.773 nan 8.150 nan 0.000 0.484 231 T N 2.372 116.868 114.554 -0.096 0.000 2.791 231 T HA 0.542 4.891 4.350 -0.001 0.000 0.288 231 T C 0.358 175.053 174.700 -0.008 0.000 0.999 231 T CA 0.132 62.208 62.100 -0.039 0.000 0.952 231 T CB 1.071 69.901 68.868 -0.064 0.000 0.938 231 T HN 1.110 nan 8.240 nan 0.000 0.444 232 A N 2.869 125.677 122.820 -0.020 0.000 2.548 232 A HA 0.268 4.587 4.320 -0.001 0.000 0.247 232 A C 1.445 178.910 177.584 -0.197 0.000 1.067 232 A CA -0.205 51.688 52.037 -0.241 0.000 0.757 232 A CB -0.007 18.897 19.000 -0.160 0.000 0.996 232 A HN 0.846 nan 8.150 nan 0.000 0.504 233 S N 0.971 116.518 115.700 -0.256 0.000 2.461 233 S HA -0.030 4.439 4.470 -0.001 0.000 0.228 233 S C 0.515 175.042 174.600 -0.121 0.000 1.005 233 S CA 1.009 59.114 58.200 -0.159 0.000 0.942 233 S CB 0.004 63.112 63.200 -0.154 0.000 0.776 233 S HN 0.844 nan 8.310 nan 0.000 0.514 234 D N 0.643 120.963 120.400 -0.135 0.000 2.471 234 D HA 0.275 4.914 4.640 -0.001 0.000 0.245 234 D C 0.257 176.503 176.300 -0.090 0.000 1.116 234 D CA -0.362 53.585 54.000 -0.088 0.000 0.853 234 D CB 0.888 41.653 40.800 -0.058 0.000 1.123 234 D HN -0.200 nan 8.370 nan 0.000 0.540 235 K N 2.080 122.435 120.400 -0.076 0.000 2.361 235 K HA 0.098 4.417 4.320 -0.001 0.000 0.196 235 K C 0.075 176.627 176.600 -0.079 0.000 1.039 235 K CA -0.032 56.214 56.287 -0.069 0.000 1.001 235 K CB 0.219 32.687 32.500 -0.054 0.000 0.795 235 K HN 0.362 nan 8.250 nan 0.000 0.495 236 N N 2.040 120.691 118.700 -0.082 0.000 2.470 236 N HA -0.008 4.731 4.740 -0.001 0.000 0.268 236 N C 0.778 176.196 175.510 -0.153 0.000 1.136 236 N CA 0.275 53.268 53.050 -0.095 0.000 0.961 236 N CB 1.537 39.980 38.487 -0.073 0.000 1.067 236 N HN 0.028 nan 8.380 nan 0.000 0.468 237 K N 2.020 122.305 120.400 -0.191 0.000 2.228 237 K HA 0.003 4.322 4.320 -0.001 0.000 0.202 237 K C 0.947 177.306 176.600 -0.402 0.000 1.051 237 K CA 0.579 56.655 56.287 -0.352 0.000 0.960 237 K CB -0.107 32.217 32.500 -0.293 0.000 0.743 237 K HN 0.798 nan 8.250 nan 0.000 0.458 238 G N 1.283 109.966 108.800 -0.195 0.000 2.668 238 G HA2 -0.331 3.628 3.960 -0.001 0.000 0.266 238 G HA3 -0.331 3.628 3.960 -0.001 0.000 0.266 238 G C -0.741 174.139 174.900 -0.034 0.000 1.328 238 G CA 0.217 45.252 45.100 -0.107 0.000 0.911 238 G HN 0.343 nan 8.290 nan 0.000 0.567 239 K N -0.702 119.727 120.400 0.048 0.000 2.562 239 K HA 0.547 4.866 4.320 -0.001 0.000 0.267 239 K C 0.821 177.488 176.600 0.111 0.000 0.938 239 K CA 0.446 56.808 56.287 0.125 0.000 0.840 239 K CB 1.252 33.792 32.500 0.065 0.000 1.390 239 K HN 2.545 nan 8.250 nan 0.000 0.428 240 G N 2.735 111.595 108.800 0.100 0.000 2.565 240 G HA2 -0.423 3.536 3.960 -0.001 0.000 0.295 240 G HA3 -0.423 3.536 3.960 -0.001 0.000 0.295 240 G C 0.763 175.725 174.900 0.104 0.000 1.165 240 G CA 0.785 45.923 45.100 0.063 0.000 0.977 240 G HN 0.811 nan 8.290 nan 0.000 0.546 241 E N 0.706 120.959 120.200 0.088 0.000 2.153 241 E HA -0.049 4.301 4.350 -0.001 0.000 0.194 241 E C 2.407 179.097 176.600 0.150 0.000 0.988 241 E CA 2.155 58.621 56.400 0.111 0.000 0.811 241 E CB -0.253 29.485 29.700 0.063 0.000 0.746 241 E HN 0.810 nan 8.360 nan 0.000 0.466 242 S N -0.808 114.965 115.700 0.120 0.000 2.556 242 S HA 0.000 4.469 4.470 -0.001 0.000 0.216 242 S C 0.387 175.048 174.600 0.101 0.000 0.970 242 S CA -0.721 57.543 58.200 0.107 0.000 0.912 242 S CB -0.482 62.753 63.200 0.057 0.000 0.790 242 S HN 0.374 nan 8.310 nan 0.000 0.504 243 Y N 3.601 123.888 120.300 -0.021 0.000 2.904 243 Y HA 0.158 4.707 4.550 -0.002 0.000 0.336 243 Y C 0.191 175.996 175.900 -0.158 0.000 1.263 243 Y CA 0.338 58.353 58.100 -0.141 0.000 1.547 243 Y CB 0.262 38.570 38.460 -0.254 0.000 1.272 243 Y HN 0.295 nan 8.280 nan 0.000 0.596 244 N N 5.771 123.979 118.700 -0.820 0.000 2.558 244 N HA 0.133 4.872 4.740 -0.001 0.000 0.242 244 N C -0.609 174.498 175.510 -0.672 0.000 0.979 244 N CA -0.472 52.298 53.050 -0.466 0.000 0.931 244 N CB -0.152 38.172 38.487 -0.272 0.000 1.122 244 N HN 0.608 nan 8.380 nan 0.000 0.508 245 F N 1.650 121.294 119.950 -0.511 0.000 2.699 245 F HA 0.155 4.681 4.527 -0.001 0.000 0.298 245 F C 0.235 175.628 175.800 -0.678 0.000 1.154 245 F CA 0.557 58.175 58.000 -0.637 0.000 1.457 245 F CB 0.010 38.469 39.000 -0.902 0.000 1.106 245 F HN 0.409 nan 8.300 nan 0.000 0.585 246 F N -0.921 119.064 119.950 0.060 0.000 2.627 246 F HA 0.233 4.759 4.527 -0.002 0.000 0.329 246 F C 1.137 176.863 175.800 -0.123 0.000 1.378 246 F CA -0.578 57.433 58.000 0.018 0.000 1.134 246 F CB -0.188 38.757 39.000 -0.092 0.000 1.229 246 F HN -0.137 nan 8.300 nan 0.000 0.537 247 S N -0.670 115.054 115.700 0.040 0.000 2.526 247 S HA 0.550 5.019 4.470 -0.001 0.000 0.220 247 S C 0.733 175.346 174.600 0.021 0.000 1.017 247 S CA 0.023 58.206 58.200 -0.029 0.000 0.930 247 S CB 0.276 63.415 63.200 -0.102 0.000 0.856 247 S HN 0.219 nan 8.310 nan 0.000 0.497 248 A N 1.889 124.774 122.820 0.109 0.000 2.290 248 A HA 0.605 4.924 4.320 -0.001 0.000 0.310 248 A C -0.406 177.281 177.584 0.171 0.000 1.202 248 A CA -0.625 51.485 52.037 0.122 0.000 0.837 248 A CB 0.347 19.429 19.000 0.137 0.000 1.139 248 A HN 0.305 nan 8.150 nan 0.000 0.509 249 D N 0.725 121.177 120.400 0.087 0.000 2.371 249 D HA 0.385 5.024 4.640 -0.001 0.000 0.242 249 D C 0.037 176.347 176.300 0.017 0.000 1.218 249 D CA 0.622 54.646 54.000 0.040 0.000 0.945 249 D CB 1.234 42.032 40.800 -0.003 0.000 1.137 249 D HN 0.430 nan 8.370 nan 0.000 0.464 250 S N -0.227 115.410 115.700 -0.105 0.000 2.571 250 S HA 0.174 4.644 4.470 -0.001 0.000 0.284 250 S C -0.267 174.277 174.600 -0.093 0.000 1.128 250 S CA -0.697 57.450 58.200 -0.088 0.000 0.970 250 S CB 1.086 64.179 63.200 -0.178 0.000 1.039 250 S HN 0.207 nan 8.310 nan 0.000 0.485 251 Q N 2.357 122.151 119.800 -0.011 0.000 2.220 251 Q HA 0.195 4.534 4.340 -0.001 0.000 0.205 251 Q C 0.701 176.718 176.000 0.029 0.000 0.865 251 Q CA 0.063 55.865 55.803 -0.002 0.000 0.960 251 Q CB 0.569 29.314 28.738 0.011 0.000 1.097 251 Q HN 0.714 nan 8.270 nan 0.000 0.493 252 S N -0.818 114.917 115.700 0.059 0.000 2.651 252 S HA 0.270 4.739 4.470 -0.001 0.000 0.246 252 S C 0.266 174.954 174.600 0.147 0.000 1.039 252 S CA -0.550 57.709 58.200 0.098 0.000 1.013 252 S CB -0.162 63.109 63.200 0.119 0.000 0.861 252 S HN 0.295 nan 8.310 nan 0.000 0.485 253 L N 2.435 123.737 121.223 0.132 0.000 2.455 253 L HA 0.435 4.774 4.340 -0.001 0.000 0.272 253 L C -0.188 176.800 176.870 0.197 0.000 1.174 253 L CA 0.692 55.667 54.840 0.224 0.000 0.869 253 L CB 0.465 42.610 42.059 0.143 0.000 1.130 253 L HN 0.279 nan 8.230 nan 0.000 0.474 254 E N 3.828 124.134 120.200 0.176 0.000 2.406 254 E HA 0.535 4.884 4.350 -0.001 0.000 0.297 254 E C -1.318 175.103 176.600 -0.299 0.000 0.917 254 E CA -0.195 56.179 56.400 -0.043 0.000 0.795 254 E CB 1.739 31.422 29.700 -0.029 0.000 1.285 254 E HN 0.775 nan 8.360 nan 0.000 0.400 255 G N 1.090 109.259 108.800 -1.052 0.000 2.721 255 G HA2 0.775 4.735 3.960 -0.001 0.000 0.296 255 G HA3 0.775 4.735 3.960 -0.001 0.000 0.296 255 G C -0.815 173.189 174.900 -1.493 0.000 1.383 255 G CA -0.136 44.184 45.100 -1.301 0.000 0.788 255 G HN 0.485 nan 8.290 nan 0.000 0.500 256 G N -1.609 106.734 108.800 -0.762 0.000 2.658 256 G HA2 0.658 4.617 3.960 -0.001 0.000 0.292 256 G HA3 0.658 4.617 3.960 -0.001 0.000 0.292 256 G C -1.678 172.921 174.900 -0.502 0.000 1.320 256 G CA -0.754 44.031 45.100 -0.526 0.000 0.933 256 G HN 0.377 nan 8.290 nan 0.000 0.476 257 F N -0.485 119.276 119.950 -0.314 0.000 2.425 257 F HA 0.718 5.244 4.527 -0.002 0.000 0.331 257 F C -0.444 175.075 175.800 -0.469 0.000 1.085 257 F CA -0.190 57.724 58.000 -0.143 0.000 1.028 257 F CB 2.033 41.076 39.000 0.073 0.000 1.177 257 F HN 0.283 nan 8.300 nan 0.000 0.487 258 Y N -0.149 120.306 120.300 0.259 0.000 2.571 258 Y HA 0.616 5.164 4.550 -0.002 0.000 0.341 258 Y C 0.219 176.088 175.900 -0.053 0.000 1.076 258 Y CA -1.399 56.759 58.100 0.096 0.000 1.029 258 Y CB 2.201 40.740 38.460 0.132 0.000 1.308 258 Y HN 0.848 nan 8.280 nan 0.000 0.461 259 G N 2.345 110.949 108.800 -0.326 0.000 2.777 259 G HA2 -0.123 3.836 3.960 -0.001 0.000 0.686 259 G HA3 -0.123 3.836 3.960 -0.001 0.000 0.686 259 G C -2.440 172.248 174.900 -0.352 0.000 1.177 259 G CA -0.900 43.639 45.100 -0.935 0.000 0.775 259 G HN 0.426 nan 8.290 nan 0.000 0.613 260 P HA -0.174 nan 4.420 nan 0.000 0.218 260 P C 1.258 178.508 177.300 -0.083 0.000 1.165 260 P CA 2.003 65.027 63.100 -0.127 0.000 0.922 260 P CB 0.029 31.685 31.700 -0.072 0.000 0.794 261 K N -1.297 119.073 120.400 -0.051 0.000 2.811 261 K HA 0.449 4.768 4.320 -0.001 0.000 0.217 261 K C 0.267 176.887 176.600 0.033 0.000 1.115 261 K CA 0.114 56.383 56.287 -0.030 0.000 1.179 261 K CB -0.151 32.350 32.500 0.002 0.000 0.994 261 K HN 0.000 nan 8.250 nan 0.000 0.464 262 A N 2.041 124.901 122.820 0.067 0.000 2.640 262 A HA -0.230 4.089 4.320 -0.001 0.000 0.300 262 A C 1.352 179.248 177.584 0.520 0.000 1.499 262 A CA 1.187 53.391 52.037 0.278 0.000 0.759 262 A CB -1.252 17.848 19.000 0.167 0.000 1.048 262 A HN 0.646 nan 8.150 nan 0.000 0.450 263 E N -0.247 120.171 120.200 0.364 0.000 2.338 263 E HA -0.046 4.303 4.350 -0.001 0.000 0.197 263 E C 0.613 177.468 176.600 0.424 0.000 1.007 263 E CA 1.238 57.817 56.400 0.299 0.000 0.849 263 E CB 0.067 29.852 29.700 0.141 0.000 0.774 263 E HN 0.901 nan 8.360 nan 0.000 0.506 264 E N 0.157 120.702 120.200 0.574 0.000 2.416 264 E HA 0.574 4.923 4.350 -0.001 0.000 0.273 264 E C -0.496 176.426 176.600 0.537 0.000 0.935 264 E CA -0.736 56.010 56.400 0.576 0.000 0.784 264 E CB 2.191 32.157 29.700 0.445 0.000 1.301 264 E HN 0.047 nan 8.360 nan 0.000 0.454 265 M N -0.252 119.544 119.600 0.327 0.000 2.484 265 M HA 0.902 5.381 4.480 -0.001 0.000 0.289 265 M C -1.754 174.554 176.300 0.013 0.000 1.206 265 M CA -0.816 54.515 55.300 0.051 0.000 0.892 265 M CB 2.483 34.804 32.600 -0.465 0.000 1.712 265 M HN 0.496 nan 8.290 nan 0.000 0.462 266 A N 1.117 123.881 122.820 -0.092 0.000 2.574 266 A HA 1.014 5.333 4.320 -0.001 0.000 0.297 266 A C -0.749 176.241 177.584 -0.990 0.000 1.062 266 A CA -0.014 51.715 52.037 -0.512 0.000 0.686 266 A CB 1.716 20.416 19.000 -0.500 0.000 1.285 266 A HN 1.497 nan 8.150 nan 0.000 0.403 267 G N 0.235 107.909 108.800 -1.877 0.000 2.650 267 G HA2 0.760 4.719 3.960 -0.001 0.000 0.310 267 G HA3 0.760 4.719 3.960 -0.001 0.000 0.310 267 G C -1.147 172.878 174.900 -1.458 0.000 1.270 267 G CA 0.060 44.148 45.100 -1.687 0.000 0.810 267 G HN 1.324 nan 8.290 nan 0.000 0.493 268 K N -1.838 118.290 120.400 -0.454 0.000 2.533 268 K HA 0.805 5.124 4.320 -0.001 0.000 0.284 268 K C -1.778 174.915 176.600 0.154 0.000 1.025 268 K CA -0.948 55.252 56.287 -0.144 0.000 0.900 268 K CB 2.341 34.843 32.500 0.003 0.000 1.519 268 K HN 1.330 nan 8.250 nan 0.000 0.432 269 F N -1.960 117.963 119.950 -0.045 0.000 2.719 269 F HA 0.623 5.149 4.527 -0.002 0.000 0.309 269 F C -2.183 173.634 175.800 0.027 0.000 1.138 269 F CA -1.054 56.952 58.000 0.011 0.000 0.943 269 F CB 1.203 40.209 39.000 0.010 0.000 1.304 269 F HN 0.169 nan 8.300 nan 0.000 0.445 270 V N 2.419 122.612 119.914 0.465 0.000 2.487 270 V HA 0.793 4.913 4.120 -0.001 0.000 0.298 270 V C 0.409 176.735 176.094 0.387 0.000 1.028 270 V CA -0.699 61.833 62.300 0.386 0.000 0.860 270 V CB 1.091 33.095 31.823 0.301 0.000 0.991 270 V HN 1.258 nan 8.190 nan 0.000 0.427 271 A N 3.601 126.642 122.820 0.369 0.000 2.561 271 A HA 0.134 4.453 4.320 -0.001 0.000 0.234 271 A C 1.345 179.041 177.584 0.186 0.000 1.055 271 A CA 0.031 52.241 52.037 0.289 0.000 0.756 271 A CB -0.097 19.066 19.000 0.272 0.000 0.986 271 A HN 0.895 nan 8.150 nan 0.000 0.505 272 N N 1.304 120.085 118.700 0.134 0.000 2.094 272 N HA -0.180 4.560 4.740 -0.001 0.000 0.191 272 N C 1.001 176.563 175.510 0.087 0.000 1.023 272 N CA 1.861 54.967 53.050 0.093 0.000 0.857 272 N CB -0.236 38.288 38.487 0.063 0.000 1.013 272 N HN 0.879 nan 8.380 nan 0.000 0.426 273 D N 0.239 120.695 120.400 0.093 0.000 2.349 273 D HA -0.022 4.617 4.640 -0.001 0.000 0.224 273 D C -0.191 176.162 176.300 0.090 0.000 1.029 273 D CA 0.070 54.117 54.000 0.079 0.000 0.879 273 D CB -0.268 40.573 40.800 0.069 0.000 0.906 273 D HN 0.110 nan 8.370 nan 0.000 0.528 274 K N -0.624 119.845 120.400 0.115 0.000 3.129 274 K HA -0.177 4.142 4.320 -0.001 0.000 0.273 274 K C 0.697 177.373 176.600 0.126 0.000 1.123 274 K CA 0.855 57.215 56.287 0.120 0.000 0.800 274 K CB -2.325 30.226 32.500 0.086 0.000 1.238 274 K HN 0.415 nan 8.250 nan 0.000 0.492 275 S N -0.752 115.036 115.700 0.148 0.000 2.524 275 S HA 0.280 4.749 4.470 -0.001 0.000 0.215 275 S C 0.310 175.024 174.600 0.190 0.000 0.986 275 S CA -0.358 57.932 58.200 0.150 0.000 0.911 275 S CB 0.404 63.684 63.200 0.134 0.000 0.805 275 S HN 0.277 nan 8.310 nan 0.000 0.501 276 L N 0.439 121.799 121.223 0.228 0.000 2.466 276 L HA 0.701 5.040 4.340 -0.001 0.000 0.258 276 L C -2.040 175.003 176.870 0.288 0.000 0.973 276 L CA -0.813 54.184 54.840 0.261 0.000 0.826 276 L CB 2.351 44.587 42.059 0.295 0.000 1.372 276 L HN 0.256 nan 8.230 nan 0.000 0.409 277 F N 3.898 123.909 119.950 0.102 0.000 2.499 277 F HA 0.854 5.380 4.527 -0.002 0.000 0.333 277 F C -0.622 175.164 175.800 -0.024 0.000 1.138 277 F CA -0.433 57.577 58.000 0.017 0.000 0.945 277 F CB 1.347 40.380 39.000 0.055 0.000 1.181 277 F HN 0.551 nan 8.300 nan 0.000 0.435 278 A N 5.536 127.782 122.820 -0.956 0.000 2.355 278 A HA 0.862 5.181 4.320 -0.001 0.000 0.324 278 A C -1.213 175.889 177.584 -0.804 0.000 1.117 278 A CA -0.314 51.264 52.037 -0.765 0.000 0.785 278 A CB 1.391 19.852 19.000 -0.898 0.000 1.254 278 A HN 1.250 nan 8.150 nan 0.000 0.453 279 V N -0.830 118.907 119.914 -0.294 0.000 3.074 279 V HA 1.012 5.131 4.120 -0.001 0.000 0.314 279 V C -0.686 175.513 176.094 0.175 0.000 1.117 279 V CA -1.002 61.203 62.300 -0.158 0.000 1.014 279 V CB 1.234 33.012 31.823 -0.075 0.000 1.057 279 V HN 1.439 nan 8.190 nan 0.000 0.438 280 F N -0.343 119.598 119.950 -0.016 0.000 2.713 280 F HA 0.960 5.487 4.527 -0.001 0.000 0.311 280 F C -0.588 175.220 175.800 0.013 0.000 1.141 280 F CA -0.274 57.795 58.000 0.115 0.000 0.939 280 F CB 1.425 40.584 39.000 0.265 0.000 1.325 280 F HN 0.956 nan 8.300 nan 0.000 0.453 281 S N 0.796 116.688 115.700 0.320 0.000 2.535 281 S HA 0.968 5.437 4.470 -0.001 0.000 0.272 281 S C -1.239 173.555 174.600 0.323 0.000 1.149 281 S CA -0.133 58.178 58.200 0.185 0.000 0.888 281 S CB 1.265 64.499 63.200 0.058 0.000 1.110 281 S HN 2.138 nan 8.310 nan 0.000 0.463 282 A N 1.396 124.408 122.820 0.319 0.000 2.557 282 A HA 0.943 5.262 4.320 -0.001 0.000 0.292 282 A C -1.512 176.332 177.584 0.435 0.000 1.139 282 A CA -0.880 51.394 52.037 0.394 0.000 0.665 282 A CB 1.726 21.059 19.000 0.555 0.000 1.285 282 A HN 1.060 nan 8.150 nan 0.000 0.433 283 K N 0.181 120.838 120.400 0.427 0.000 2.542 283 K HA 0.500 4.819 4.320 -0.001 0.000 0.259 283 K C -1.404 175.263 176.600 0.112 0.000 0.932 283 K CA -0.536 55.939 56.287 0.313 0.000 0.820 283 K CB 1.329 33.925 32.500 0.160 0.000 1.345 283 K HN 1.129 nan 8.250 nan 0.000 0.432 284 H N 0.446 119.388 119.070 -0.213 0.000 2.488 284 H HA 0.474 5.029 4.556 -0.002 0.000 0.347 284 H C -0.711 174.557 175.328 -0.100 0.000 1.174 284 H CA -0.402 55.456 56.048 -0.316 0.000 1.307 284 H CB 0.905 30.255 29.762 -0.686 0.000 1.517 284 H HN 0.517 nan 8.280 nan 0.000 0.554 285 N N 0.000 118.712 118.700 0.020 0.000 1.763 285 N HA 0.000 4.739 4.740 -0.001 0.000 0.220 285 N CA 0.000 53.114 53.050 0.106 0.000 0.885 285 N CB 0.000 38.564 38.487 0.128 0.000 1.341 285 N HN 0.000 nan 8.380 nan 0.000 0.667