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 1o1t_1_A DATA FIRST_RESID 54 DATA SEQUENCE GFLSLDSPTY VLYRDRAEWA DIDPVPQNDG PSPVVQIIYS EKFRDVYDYF DATA SEQUENCE RAVLQRDERS ERAFKLTRDA IELNAANYTV WHFRRVLLRS LQKDLQEEMN DATA SEQUENCE YITAIIEEQP KNYQVWHHRR VLVEWLKDPS QELEFIADIL NQDAKNYHAW DATA SEQUENCE QHRQWVIQEF RLWDNELQYV DQLLKEDVRN NSVWNQRHFV ISNTTGYSDR DATA SEQUENCE AVLEREVQYT LEMIKLVPHN ESAWNYLKGI LQDRGLSRYP NLLNQLLDLQ DATA SEQUENCE PSHSSPYLIA FLVDIYEDML ENQCDNKEDI LNKALELCEI LAKEKDTIRK DATA SEQUENCE EYWRYIGRSL QSKHS 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 54 G HA2 0.000 nan 3.960 nan 0.000 0.244 54 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 54 G C 0.000 174.767 174.900 -0.221 0.000 0.946 54 G CA 0.000 45.012 45.100 -0.147 0.000 0.502 55 F N 1.713 121.674 119.950 0.018 0.000 2.423 55 F HA 0.334 4.861 4.527 0.000 0.000 0.356 55 F C 0.718 176.532 175.800 0.023 0.000 1.170 55 F CA -0.737 57.274 58.000 0.018 0.000 1.163 55 F CB 1.223 40.229 39.000 0.011 0.000 1.318 55 F HN 0.254 nan 8.300 nan 0.000 0.569 56 L N 4.242 125.553 121.223 0.147 0.000 2.433 56 L HA 0.191 4.531 4.340 0.000 0.000 0.284 56 L C 0.617 177.625 176.870 0.229 0.000 1.120 56 L CA 0.199 55.115 54.840 0.126 0.000 0.879 56 L CB 0.054 42.116 42.059 0.004 0.000 1.232 56 L HN 0.436 nan 8.230 nan 0.000 0.454 57 S N 3.577 119.388 115.700 0.185 0.000 2.573 57 S HA -0.072 4.398 4.470 0.000 0.000 0.297 57 S C 1.290 175.959 174.600 0.114 0.000 1.280 57 S CA -0.236 58.044 58.200 0.132 0.000 1.061 57 S CB 0.222 63.465 63.200 0.072 0.000 0.812 57 S HN 0.731 nan 8.310 nan 0.000 0.500 58 L N 3.964 125.162 121.223 -0.041 0.000 2.265 58 L HA 0.014 4.354 4.340 0.000 0.000 0.215 58 L C 1.335 177.962 176.870 -0.405 0.000 1.117 58 L CA 1.891 56.486 54.840 -0.408 0.000 0.782 58 L CB -0.250 41.645 42.059 -0.274 0.000 0.914 58 L HN 0.736 nan 8.230 nan 0.000 0.441 59 D N -1.771 118.540 120.400 -0.148 0.000 2.369 59 D HA 0.049 4.689 4.640 0.000 0.000 0.211 59 D C 0.729 177.019 176.300 -0.017 0.000 1.077 59 D CA 0.084 54.032 54.000 -0.088 0.000 0.842 59 D CB 0.339 41.109 40.800 -0.050 0.000 0.947 59 D HN 0.207 nan 8.370 nan 0.000 0.509 60 S N 2.486 118.205 115.700 0.032 0.000 2.558 60 S HA 0.037 4.507 4.470 0.000 0.000 0.288 60 S C -1.001 173.646 174.600 0.078 0.000 1.318 60 S CA -1.004 57.239 58.200 0.073 0.000 1.056 60 S CB 1.245 64.518 63.200 0.122 0.000 0.853 60 S HN -0.006 nan 8.310 nan 0.000 0.505 61 P HA -0.042 nan 4.420 nan 0.000 0.220 61 P C 0.767 178.104 177.300 0.062 0.000 1.148 61 P CA 1.094 64.223 63.100 0.049 0.000 0.803 61 P CB -0.358 31.361 31.700 0.032 0.000 0.782 62 T N -4.766 109.826 114.554 0.063 0.000 3.251 62 T HA 0.116 4.466 4.350 0.000 0.000 0.259 62 T C 0.116 174.845 174.700 0.047 0.000 0.998 62 T CA -0.840 61.285 62.100 0.041 0.000 0.905 62 T CB -1.330 67.546 68.868 0.013 0.000 1.067 62 T HN -0.047 nan 8.240 nan 0.000 0.569 63 Y N 1.614 121.893 120.300 -0.035 0.000 2.425 63 Y HA 0.487 5.037 4.550 0.000 0.000 0.331 63 Y C -0.587 175.268 175.900 -0.075 0.000 1.157 63 Y CA -0.573 57.491 58.100 -0.059 0.000 1.372 63 Y CB 0.657 39.092 38.460 -0.042 0.000 1.253 63 Y HN 0.082 nan 8.280 nan 0.000 0.536 64 V N 7.657 127.152 119.914 -0.698 0.000 2.555 64 V HA 0.253 4.373 4.120 0.000 0.000 0.302 64 V C -0.181 175.474 176.094 -0.731 0.000 1.038 64 V CA -1.286 60.709 62.300 -0.508 0.000 0.887 64 V CB 1.732 33.344 31.823 -0.351 0.000 0.991 64 V HN 0.715 nan 8.190 nan 0.000 0.434 65 L N 3.556 124.581 121.223 -0.330 0.000 2.514 65 L HA 0.031 4.371 4.340 0.000 0.000 0.280 65 L C 1.130 177.778 176.870 -0.370 0.000 1.223 65 L CA 0.270 54.983 54.840 -0.212 0.000 0.864 65 L CB 0.014 42.059 42.059 -0.023 0.000 1.118 65 L HN 0.700 nan 8.230 nan 0.000 0.494 66 Y N 1.795 121.812 120.300 -0.472 0.000 2.241 66 Y HA -0.272 4.278 4.550 0.000 0.000 0.286 66 Y C 2.479 177.970 175.900 -0.682 0.000 1.166 66 Y CA 1.867 59.486 58.100 -0.802 0.000 1.203 66 Y CB -0.290 37.355 38.460 -1.358 0.000 0.977 66 Y HN 0.568 nan 8.280 nan 0.000 0.529 67 R N -0.307 120.062 120.500 -0.217 0.000 2.285 67 R HA -0.076 4.264 4.340 0.000 0.000 0.213 67 R C 0.363 176.674 176.300 0.018 0.000 1.068 67 R CA 1.706 57.844 56.100 0.063 0.000 1.004 67 R CB -0.201 30.230 30.300 0.218 0.000 0.873 67 R HN 0.160 nan 8.270 nan 0.000 0.467 68 D N 0.595 120.951 120.400 -0.073 0.000 2.363 68 D HA 0.089 4.729 4.640 0.000 0.000 0.214 68 D C -0.242 176.003 176.300 -0.091 0.000 1.093 68 D CA 0.084 54.046 54.000 -0.063 0.000 0.837 68 D CB 0.382 41.137 40.800 -0.075 0.000 0.948 68 D HN 0.209 nan 8.370 nan 0.000 0.507 69 R N 0.487 120.918 120.500 -0.115 0.000 2.265 69 R HA 0.522 4.862 4.340 0.000 0.000 0.319 69 R C 0.919 177.243 176.300 0.039 0.000 1.006 69 R CA -0.300 55.754 56.100 -0.077 0.000 0.880 69 R CB 1.583 31.805 30.300 -0.131 0.000 1.077 69 R HN -0.134 nan 8.270 nan 0.000 0.454 70 A N 3.170 125.997 122.820 0.011 0.000 1.972 70 A HA -0.164 4.156 4.320 0.000 0.000 0.219 70 A C 1.597 179.190 177.584 0.015 0.000 1.169 70 A CA 1.276 53.322 52.037 0.016 0.000 0.635 70 A CB -0.164 18.829 19.000 -0.012 0.000 0.810 70 A HN 0.807 nan 8.150 nan 0.000 0.446 71 E N -1.814 118.382 120.200 -0.006 0.000 2.485 71 E HA -0.106 4.244 4.350 0.000 0.000 0.194 71 E C 0.383 176.816 176.600 -0.278 0.000 1.098 71 E CA 0.188 56.511 56.400 -0.128 0.000 0.878 71 E CB -0.430 29.167 29.700 -0.172 0.000 0.939 71 E HN 0.838 nan 8.360 nan 0.000 0.503 72 W N -0.690 120.603 121.300 -0.012 0.000 2.324 72 W HA 0.496 5.156 4.660 0.000 0.000 0.316 72 W C 1.848 178.432 176.519 0.108 0.000 0.927 72 W CA 0.179 57.555 57.345 0.052 0.000 1.438 72 W CB 0.556 30.016 29.460 -0.001 0.000 1.085 72 W HN 0.134 nan 8.180 nan 0.000 0.532 73 A N 0.939 123.894 122.820 0.225 0.000 2.125 73 A HA -0.220 4.100 4.320 0.000 0.000 0.219 73 A C 1.838 179.506 177.584 0.140 0.000 1.156 73 A CA 2.149 54.291 52.037 0.175 0.000 0.671 73 A CB -0.554 18.505 19.000 0.097 0.000 0.794 73 A HN 0.388 nan 8.150 nan 0.000 0.459 74 D N -0.618 119.847 120.400 0.109 0.000 2.194 74 D HA -0.013 4.627 4.640 0.000 0.000 0.204 74 D C 0.875 177.232 176.300 0.095 0.000 0.964 74 D CA 0.297 54.337 54.000 0.068 0.000 0.846 74 D CB -0.191 40.617 40.800 0.014 0.000 0.962 74 D HN 0.464 nan 8.370 nan 0.000 0.490 75 I N 1.252 121.930 120.570 0.179 0.000 2.385 75 I HA 0.089 4.259 4.170 0.000 0.000 0.294 75 I C -0.799 175.400 176.117 0.136 0.000 0.988 75 I CA -0.577 60.830 61.300 0.178 0.000 1.265 75 I CB 1.299 39.464 38.000 0.276 0.000 1.388 75 I HN -0.295 nan 8.210 nan 0.000 0.480 76 D N 8.887 129.291 120.400 0.006 0.000 2.249 76 D HA 0.327 4.967 4.640 0.000 0.000 0.246 76 D C -2.265 173.873 176.300 -0.270 0.000 1.114 76 D CA -1.247 52.697 54.000 -0.092 0.000 0.854 76 D CB 1.132 41.897 40.800 -0.059 0.000 1.132 76 D HN 0.243 nan 8.370 nan 0.000 0.461 77 P HA 0.062 nan 4.420 nan 0.000 0.271 77 P C -0.653 176.460 177.300 -0.312 0.000 1.216 77 P CA -0.384 62.303 63.100 -0.687 0.000 0.776 77 P CB 0.905 32.059 31.700 -0.911 0.000 0.881 78 V N 5.753 125.519 119.914 -0.245 0.000 2.350 78 V HA 0.261 4.381 4.120 0.000 0.000 0.276 78 V C -1.665 174.374 176.094 -0.093 0.000 1.028 78 V CA -1.873 60.343 62.300 -0.139 0.000 0.860 78 V CB 1.128 32.876 31.823 -0.125 0.000 0.990 78 V HN 0.593 nan 8.190 nan 0.000 0.453 79 P HA 0.146 nan 4.420 nan 0.000 0.274 79 P C -0.799 176.507 177.300 0.011 0.000 1.246 79 P CA -0.513 62.582 63.100 -0.009 0.000 0.795 79 P CB 1.029 32.732 31.700 0.004 0.000 1.006 80 Q N 1.286 121.113 119.800 0.046 0.000 2.314 80 Q HA 0.100 4.440 4.340 0.000 0.000 0.258 80 Q C -0.178 175.853 176.000 0.053 0.000 0.954 80 Q CA -0.328 55.510 55.803 0.058 0.000 0.890 80 Q CB 0.211 29.009 28.738 0.100 0.000 1.210 80 Q HN 0.231 nan 8.270 nan 0.000 0.410 81 N N 3.337 122.060 118.700 0.038 0.000 2.602 81 N HA 0.069 4.809 4.740 0.000 0.000 0.238 81 N C -0.975 174.555 175.510 0.034 0.000 1.084 81 N CA -0.080 52.987 53.050 0.029 0.000 0.952 81 N CB 0.726 39.223 38.487 0.016 0.000 1.244 81 N HN 0.525 nan 8.380 nan 0.000 0.512 82 D N 1.840 122.263 120.400 0.039 0.000 2.350 82 D HA 0.240 4.880 4.640 0.000 0.000 0.213 82 D C 0.803 177.114 176.300 0.019 0.000 1.031 82 D CA 0.801 54.821 54.000 0.033 0.000 0.861 82 D CB 0.086 40.908 40.800 0.036 0.000 0.926 82 D HN 0.713 nan 8.370 nan 0.000 0.520 83 G N 0.931 109.741 108.800 0.017 0.000 2.603 83 G HA2 -0.155 3.805 3.960 0.000 0.000 0.686 83 G HA3 -0.155 3.805 3.960 0.000 0.000 0.686 83 G C -1.877 173.028 174.900 0.009 0.000 1.286 83 G CA -0.266 44.840 45.100 0.011 0.000 0.871 83 G HN -0.041 nan 8.290 nan 0.000 0.568 84 P HA 0.162 nan 4.420 nan 0.000 0.227 84 P C 0.563 177.864 177.300 0.001 0.000 1.161 84 P CA 1.049 64.151 63.100 0.004 0.000 0.788 84 P CB 0.367 32.069 31.700 0.003 0.000 0.822 85 S N 1.066 116.767 115.700 0.000 0.000 2.259 85 S HA 0.410 4.880 4.470 0.000 0.000 0.181 85 S C -2.522 172.075 174.600 -0.005 0.000 1.589 85 S CA -0.819 57.379 58.200 -0.003 0.000 1.234 85 S CB 0.733 63.931 63.200 -0.003 0.000 1.119 85 S HN 0.067 nan 8.310 nan 0.000 0.458 86 P HA 0.282 nan 4.420 nan 0.000 0.269 86 P C -0.536 176.753 177.300 -0.018 0.000 1.209 86 P CA -0.439 62.654 63.100 -0.011 0.000 0.776 86 P CB 0.587 32.277 31.700 -0.018 0.000 0.876 87 V N -0.309 119.594 119.914 -0.018 0.000 2.914 87 V HA 0.501 4.621 4.120 0.000 0.000 0.314 87 V C 0.512 176.589 176.094 -0.029 0.000 1.084 87 V CA -1.018 61.269 62.300 -0.021 0.000 0.963 87 V CB 1.526 33.341 31.823 -0.013 0.000 1.025 87 V HN 0.629 nan 8.190 nan 0.000 0.432 88 V N -0.902 118.990 119.914 -0.036 0.000 5.257 88 V HA -0.246 3.874 4.120 0.000 0.000 0.265 88 V C 0.288 176.339 176.094 -0.073 0.000 0.646 88 V CA 1.699 63.970 62.300 -0.048 0.000 0.650 88 V CB -2.383 29.421 31.823 -0.031 0.000 0.424 88 V HN 1.544 nan 8.190 nan 0.000 0.862 89 Q N 0.831 120.576 119.800 -0.091 0.000 2.295 89 Q HA 0.605 4.945 4.340 0.000 0.000 0.259 89 Q C 0.054 175.911 176.000 -0.238 0.000 0.976 89 Q CA -0.707 55.013 55.803 -0.139 0.000 0.923 89 Q CB 0.954 29.627 28.738 -0.108 0.000 1.185 89 Q HN 0.857 nan 8.270 nan 0.000 0.410 90 I N 4.717 125.045 120.570 -0.405 0.000 2.395 90 I HA 0.104 4.274 4.170 0.000 0.000 0.289 90 I C 0.122 175.763 176.117 -0.794 0.000 1.023 90 I CA -0.642 60.299 61.300 -0.597 0.000 1.350 90 I CB 0.956 38.531 38.000 -0.709 0.000 1.409 90 I HN 0.579 nan 8.210 nan 0.000 0.507 91 I N 7.804 128.092 120.570 -0.469 0.000 2.227 91 I HA 0.106 4.276 4.170 0.000 0.000 0.297 91 I C 0.124 176.074 176.117 -0.277 0.000 1.173 91 I CA -0.229 60.880 61.300 -0.319 0.000 1.356 91 I CB -1.501 36.401 38.000 -0.163 0.000 1.485 91 I HN 0.406 nan 8.210 nan 0.000 0.604 92 Y N 2.705 122.944 120.300 -0.101 0.000 2.550 92 Y HA 0.057 4.607 4.550 0.000 0.000 0.343 92 Y C 1.651 177.541 175.900 -0.017 0.000 1.245 92 Y CA -0.203 57.820 58.100 -0.128 0.000 1.462 92 Y CB 0.413 38.859 38.460 -0.024 0.000 1.340 92 Y HN 0.566 nan 8.280 nan 0.000 0.604 93 S N 0.359 116.176 115.700 0.195 0.000 2.614 93 S HA 0.049 4.519 4.470 0.000 0.000 0.265 93 S C 1.054 175.790 174.600 0.226 0.000 1.303 93 S CA -0.383 57.916 58.200 0.166 0.000 1.000 93 S CB 1.359 64.650 63.200 0.152 0.000 0.935 93 S HN 0.828 nan 8.310 nan 0.000 0.551 94 E N 1.349 121.650 120.200 0.169 0.000 2.085 94 E HA -0.178 4.172 4.350 0.000 0.000 0.194 94 E C 1.786 178.501 176.600 0.193 0.000 0.994 94 E CA 1.646 58.146 56.400 0.167 0.000 0.801 94 E CB -0.182 29.594 29.700 0.126 0.000 0.743 94 E HN 0.745 nan 8.360 nan 0.000 0.453 95 K N -0.584 119.933 120.400 0.194 0.000 2.025 95 K HA -0.135 4.185 4.320 0.000 0.000 0.207 95 K C 2.062 178.785 176.600 0.204 0.000 1.049 95 K CA 1.360 57.766 56.287 0.197 0.000 0.933 95 K CB -0.349 32.229 32.500 0.131 0.000 0.714 95 K HN 0.152 nan 8.250 nan 0.000 0.438 96 F N 1.986 121.992 119.950 0.094 0.000 2.046 96 F HA -0.221 4.306 4.527 0.000 0.000 0.297 96 F C 2.621 178.465 175.800 0.074 0.000 1.123 96 F CA 1.464 59.521 58.000 0.095 0.000 1.199 96 F CB -0.033 39.017 39.000 0.084 0.000 0.972 96 F HN -0.115 nan 8.300 nan 0.000 0.474 97 R N 0.218 120.930 120.500 0.353 0.000 2.091 97 R HA -0.244 4.096 4.340 0.000 0.000 0.238 97 R C 2.016 178.396 176.300 0.132 0.000 1.136 97 R CA 2.235 58.457 56.100 0.202 0.000 0.959 97 R CB -0.787 29.662 30.300 0.249 0.000 0.856 97 R HN 0.459 nan 8.270 nan 0.000 0.437 98 D N -0.671 119.820 120.400 0.151 0.000 2.084 98 D HA -0.140 4.500 4.640 0.000 0.000 0.194 98 D C 1.860 178.215 176.300 0.091 0.000 0.990 98 D CA 1.557 55.657 54.000 0.167 0.000 0.826 98 D CB 0.059 40.968 40.800 0.180 0.000 0.971 98 D HN 0.038 nan 8.370 nan 0.000 0.453 99 V N -0.318 119.561 119.914 -0.059 0.000 2.295 99 V HA -0.248 3.872 4.120 0.000 0.000 0.246 99 V C 2.053 177.880 176.094 -0.447 0.000 1.049 99 V CA 1.705 63.782 62.300 -0.372 0.000 1.024 99 V CB -0.785 30.795 31.823 -0.405 0.000 0.648 99 V HN 0.332 nan 8.190 nan 0.000 0.447 100 Y N 0.272 120.397 120.300 -0.292 0.000 2.293 100 Y HA -0.174 4.376 4.550 0.000 0.000 0.291 100 Y C 2.428 178.269 175.900 -0.098 0.000 1.137 100 Y CA 1.632 59.596 58.100 -0.227 0.000 1.202 100 Y CB -0.235 37.996 38.460 -0.381 0.000 0.990 100 Y HN 0.304 nan 8.280 nan 0.000 0.537 101 D N -1.414 118.992 120.400 0.011 0.000 2.178 101 D HA -0.170 4.470 4.640 0.000 0.000 0.202 101 D C 1.662 177.847 176.300 -0.191 0.000 0.974 101 D CA 1.351 55.314 54.000 -0.063 0.000 0.841 101 D CB -0.356 40.407 40.800 -0.063 0.000 0.953 101 D HN 0.354 nan 8.370 nan 0.000 0.478 102 Y N -0.782 119.385 120.300 -0.222 0.000 2.286 102 Y HA -0.045 4.505 4.550 0.000 0.000 0.293 102 Y C 2.016 177.736 175.900 -0.301 0.000 1.124 102 Y CA 0.415 58.328 58.100 -0.312 0.000 1.178 102 Y CB -0.226 37.867 38.460 -0.612 0.000 1.010 102 Y HN -0.077 nan 8.280 nan 0.000 0.536 103 F N 0.874 120.644 119.950 -0.300 0.000 2.134 103 F HA -0.176 4.351 4.527 0.000 0.000 0.299 103 F C 2.500 178.189 175.800 -0.186 0.000 1.097 103 F CA 1.549 59.378 58.000 -0.285 0.000 1.264 103 F CB -0.356 38.372 39.000 -0.454 0.000 1.001 103 F HN -0.166 nan 8.300 nan 0.000 0.479 104 R N 0.289 120.648 120.500 -0.236 0.000 2.091 104 R HA -0.153 4.187 4.340 0.000 0.000 0.238 104 R C 2.406 178.518 176.300 -0.312 0.000 1.136 104 R CA 1.349 57.291 56.100 -0.262 0.000 0.959 104 R CB -0.643 29.605 30.300 -0.087 0.000 0.856 104 R HN 0.404 nan 8.270 nan 0.000 0.437 105 A N 0.407 123.077 122.820 -0.250 0.000 1.845 105 A HA -0.165 4.155 4.320 0.000 0.000 0.215 105 A C 2.247 179.726 177.584 -0.175 0.000 1.195 105 A CA 1.984 53.908 52.037 -0.189 0.000 0.616 105 A CB -1.056 17.844 19.000 -0.168 0.000 0.832 105 A HN 0.344 nan 8.150 nan 0.000 0.443 106 V N -1.987 117.836 119.914 -0.151 0.000 2.594 106 V HA -0.154 3.966 4.120 0.000 0.000 0.253 106 V C 2.251 178.128 176.094 -0.362 0.000 1.069 106 V CA 2.097 64.337 62.300 -0.101 0.000 1.082 106 V CB -0.869 31.033 31.823 0.131 0.000 0.680 106 V HN 0.385 nan 8.190 nan 0.000 0.469 107 L N 0.323 121.116 121.223 -0.717 0.000 2.095 107 L HA -0.005 4.335 4.340 0.000 0.000 0.204 107 L C 2.650 179.197 176.870 -0.537 0.000 1.080 107 L CA 1.886 56.130 54.840 -0.994 0.000 0.759 107 L CB -0.714 40.622 42.059 -1.204 0.000 0.914 107 L HN 0.304 nan 8.230 nan 0.000 0.439 108 Q N -0.136 119.444 119.800 -0.367 0.000 2.124 108 Q HA -0.217 4.123 4.340 0.000 0.000 0.202 108 Q C 1.925 177.831 176.000 -0.157 0.000 0.977 108 Q CA 1.902 57.575 55.803 -0.216 0.000 0.850 108 Q CB -0.147 28.493 28.738 -0.163 0.000 0.901 108 Q HN 0.620 nan 8.270 nan 0.000 0.429 109 R N 0.253 120.666 120.500 -0.146 0.000 2.317 109 R HA 0.014 4.354 4.340 0.000 0.000 0.208 109 R C -0.134 176.135 176.300 -0.052 0.000 0.914 109 R CA 0.681 56.735 56.100 -0.077 0.000 1.060 109 R CB 0.132 30.404 30.300 -0.047 0.000 1.015 109 R HN -0.066 nan 8.270 nan 0.000 0.498 110 D N 2.080 122.416 120.400 -0.107 0.000 2.708 110 D HA -0.209 4.431 4.640 0.000 0.000 0.236 110 D C -0.829 175.561 176.300 0.149 0.000 1.146 110 D CA 0.942 54.937 54.000 -0.008 0.000 0.662 110 D CB -0.932 39.891 40.800 0.038 0.000 1.059 110 D HN 0.705 nan 8.370 nan 0.000 0.428 111 E N 0.797 121.087 120.200 0.149 0.000 2.029 111 E HA 0.034 4.384 4.350 0.000 0.000 0.276 111 E C 0.111 176.881 176.600 0.282 0.000 1.163 111 E CA -0.289 56.214 56.400 0.172 0.000 0.909 111 E CB 0.340 30.110 29.700 0.116 0.000 1.046 111 E HN 0.238 nan 8.360 nan 0.000 0.406 112 R N 3.385 123.993 120.500 0.181 0.000 4.071 112 R HA 0.112 4.452 4.340 0.000 0.000 0.220 112 R C -0.180 176.139 176.300 0.031 0.000 1.614 112 R CA -0.189 55.966 56.100 0.091 0.000 1.505 112 R CB 0.023 30.352 30.300 0.048 0.000 1.384 112 R HN 0.370 nan 8.270 nan 0.000 0.758 113 S N -1.001 114.734 115.700 0.058 0.000 2.681 113 S HA 0.172 4.642 4.470 0.000 0.000 0.299 113 S C 0.944 175.575 174.600 0.052 0.000 1.113 113 S CA -0.951 57.260 58.200 0.018 0.000 1.013 113 S CB 2.250 65.439 63.200 -0.019 0.000 1.076 113 S HN 0.313 nan 8.310 nan 0.000 0.534 114 E N 1.306 121.514 120.200 0.013 0.000 2.150 114 E HA -0.177 4.173 4.350 0.000 0.000 0.193 114 E C 2.094 178.768 176.600 0.122 0.000 0.985 114 E CA 1.718 58.154 56.400 0.060 0.000 0.814 114 E CB -0.228 29.463 29.700 -0.014 0.000 0.752 114 E HN 0.766 nan 8.360 nan 0.000 0.466 115 R N -0.010 120.516 120.500 0.042 0.000 2.092 115 R HA 0.076 4.416 4.340 0.000 0.000 0.231 115 R C 2.298 178.829 176.300 0.385 0.000 1.119 115 R CA 1.294 57.458 56.100 0.106 0.000 0.970 115 R CB -0.636 29.495 30.300 -0.281 0.000 0.864 115 R HN 0.126 nan 8.270 nan 0.000 0.440 116 A N 1.103 124.118 122.820 0.324 0.000 1.930 116 A HA -0.130 4.190 4.320 0.000 0.000 0.217 116 A C 1.998 179.769 177.584 0.312 0.000 1.175 116 A CA 1.079 53.368 52.037 0.421 0.000 0.627 116 A CB -0.699 18.528 19.000 0.380 0.000 0.815 116 A HN 0.478 nan 8.150 nan 0.000 0.443 117 F N 0.919 120.925 119.950 0.094 0.000 2.102 117 F HA -0.145 4.382 4.527 0.000 0.000 0.298 117 F C 2.122 177.976 175.800 0.089 0.000 1.105 117 F CA 2.125 60.145 58.000 0.034 0.000 1.239 117 F CB -0.207 38.793 39.000 -0.000 0.000 0.991 117 F HN 0.114 nan 8.300 nan 0.000 0.474 118 K N -0.112 120.323 120.400 0.059 0.000 2.147 118 K HA -0.167 4.153 4.320 0.000 0.000 0.205 118 K C 1.987 178.628 176.600 0.067 0.000 1.049 118 K CA 1.504 57.815 56.287 0.039 0.000 0.936 118 K CB -0.567 31.871 32.500 -0.103 0.000 0.722 118 K HN 0.329 nan 8.250 nan 0.000 0.446 119 L N 1.451 122.741 121.223 0.111 0.000 2.093 119 L HA -0.142 4.198 4.340 0.000 0.000 0.208 119 L C 2.288 179.061 176.870 -0.161 0.000 1.085 119 L CA 2.016 56.847 54.840 -0.015 0.000 0.755 119 L CB -0.887 41.093 42.059 -0.132 0.000 0.904 119 L HN 0.233 nan 8.230 nan 0.000 0.435 120 T N -2.782 111.691 114.554 -0.134 0.000 2.833 120 T HA -0.263 4.087 4.350 0.000 0.000 0.269 120 T C 2.062 176.499 174.700 -0.439 0.000 1.054 120 T CA 1.385 63.320 62.100 -0.274 0.000 1.135 120 T CB -0.617 68.135 68.868 -0.193 0.000 0.869 120 T HN 0.462 nan 8.240 nan 0.000 0.466 121 R N 1.199 121.452 120.500 -0.412 0.000 2.091 121 R HA -0.140 4.200 4.340 0.000 0.000 0.238 121 R C 1.879 178.022 176.300 -0.262 0.000 1.136 121 R CA 1.958 57.811 56.100 -0.411 0.000 0.959 121 R CB -0.382 29.685 30.300 -0.388 0.000 0.856 121 R HN 0.342 nan 8.270 nan 0.000 0.437 122 D N -0.021 120.266 120.400 -0.187 0.000 2.149 122 D HA -0.072 4.568 4.640 0.000 0.000 0.201 122 D C 1.676 177.798 176.300 -0.297 0.000 0.972 122 D CA 1.420 55.331 54.000 -0.149 0.000 0.835 122 D CB -0.164 40.636 40.800 0.000 0.000 0.966 122 D HN 0.383 nan 8.370 nan 0.000 0.476 123 A N 0.435 122.963 122.820 -0.486 0.000 1.969 123 A HA -0.089 4.231 4.320 0.000 0.000 0.218 123 A C 2.323 179.637 177.584 -0.450 0.000 1.169 123 A CA 0.689 52.283 52.037 -0.739 0.000 0.635 123 A CB -0.548 17.743 19.000 -1.183 0.000 0.810 123 A HN 0.183 nan 8.150 nan 0.000 0.445 124 I N -0.896 119.400 120.570 -0.458 0.000 2.286 124 I HA -0.201 3.969 4.170 0.000 0.000 0.245 124 I C 2.519 178.537 176.117 -0.165 0.000 1.104 124 I CA 1.496 62.547 61.300 -0.414 0.000 1.397 124 I CB -0.190 37.389 38.000 -0.702 0.000 1.072 124 I HN 0.452 nan 8.210 nan 0.000 0.417 125 E N 0.925 121.041 120.200 -0.140 0.000 2.204 125 E HA -0.184 4.166 4.350 0.000 0.000 0.194 125 E C 2.300 178.893 176.600 -0.012 0.000 0.989 125 E CA 0.824 57.192 56.400 -0.054 0.000 0.824 125 E CB 0.122 29.788 29.700 -0.058 0.000 0.756 125 E HN 0.476 nan 8.360 nan 0.000 0.477 126 L N 0.086 121.290 121.223 -0.031 0.000 2.131 126 L HA -0.046 4.294 4.340 0.000 0.000 0.206 126 L C 0.878 177.884 176.870 0.226 0.000 1.087 126 L CA 0.530 55.419 54.840 0.081 0.000 0.767 126 L CB 0.121 42.139 42.059 -0.068 0.000 0.917 126 L HN 0.042 nan 8.230 nan 0.000 0.441 127 N N -0.870 117.921 118.700 0.152 0.000 2.793 127 N HA 0.220 4.960 4.740 0.000 0.000 0.251 127 N C 0.130 175.723 175.510 0.138 0.000 1.308 127 N CA 0.161 53.325 53.050 0.190 0.000 0.781 127 N CB 1.252 39.883 38.487 0.239 0.000 1.439 127 N HN 0.015 nan 8.380 nan 0.000 0.562 128 A N 1.970 124.891 122.820 0.169 0.000 2.172 128 A HA 0.165 4.485 4.320 0.000 0.000 0.216 128 A C 1.673 179.525 177.584 0.445 0.000 1.154 128 A CA 1.447 53.661 52.037 0.295 0.000 0.701 128 A CB -0.224 18.940 19.000 0.273 0.000 0.789 128 A HN 0.649 nan 8.150 nan 0.000 0.465 129 A N -0.495 122.504 122.820 0.298 0.000 2.275 129 A HA 0.111 4.431 4.320 0.000 0.000 0.212 129 A C 0.933 178.705 177.584 0.313 0.000 1.201 129 A CA -0.172 52.046 52.037 0.302 0.000 0.843 129 A CB -0.316 18.822 19.000 0.230 0.000 0.873 129 A HN 0.374 nan 8.150 nan 0.000 0.492 130 N N 1.006 119.845 118.700 0.233 0.000 2.421 130 N HA 0.075 4.815 4.740 0.000 0.000 0.260 130 N C 0.631 176.238 175.510 0.162 0.000 1.173 130 N CA -0.165 52.921 53.050 0.060 0.000 0.960 130 N CB 0.171 38.633 38.487 -0.043 0.000 1.273 130 N HN 0.547 nan 8.380 nan 0.000 0.497 131 Y N 1.666 122.133 120.300 0.279 0.000 2.439 131 Y HA 0.036 4.586 4.550 0.000 0.000 0.292 131 Y C 1.774 177.866 175.900 0.320 0.000 1.130 131 Y CA 0.499 58.798 58.100 0.332 0.000 1.254 131 Y CB -0.591 37.982 38.460 0.188 0.000 1.000 131 Y HN 0.195 nan 8.280 nan 0.000 0.554 132 T N 0.428 114.812 114.554 -0.284 0.000 2.777 132 T HA -0.116 4.234 4.350 0.000 0.000 0.266 132 T C 2.011 176.839 174.700 0.212 0.000 1.040 132 T CA 1.625 63.722 62.100 -0.004 0.000 1.141 132 T CB -0.528 68.278 68.868 -0.104 0.000 0.868 132 T HN 0.284 nan 8.240 nan 0.000 0.444 133 V N -0.288 119.606 119.914 -0.035 0.000 2.358 133 V HA -0.137 3.983 4.120 0.000 0.000 0.246 133 V C 2.049 178.154 176.094 0.018 0.000 1.047 133 V CA 1.285 63.434 62.300 -0.252 0.000 1.035 133 V CB -0.745 30.615 31.823 -0.773 0.000 0.658 133 V HN 0.588 nan 8.190 nan 0.000 0.452 134 W N -0.172 121.177 121.300 0.083 0.000 2.342 134 W HA -0.229 4.431 4.660 0.000 0.000 0.297 134 W C 2.619 179.298 176.519 0.267 0.000 1.213 134 W CA 1.970 59.393 57.345 0.130 0.000 1.251 134 W CB -0.420 29.123 29.460 0.137 0.000 1.136 134 W HN 0.394 nan 8.180 nan 0.000 0.526 135 H N -1.591 117.763 119.070 0.475 0.000 2.293 135 H HA -0.254 4.302 4.556 0.000 0.000 0.300 135 H C 2.064 177.659 175.328 0.445 0.000 1.082 135 H CA 2.294 58.602 56.048 0.433 0.000 1.308 135 H CB -0.676 29.317 29.762 0.384 0.000 1.375 135 H HN 0.045 nan 8.280 nan 0.000 0.495 136 F N 1.511 121.737 119.950 0.461 0.000 2.161 136 F HA -0.120 4.407 4.527 0.000 0.000 0.300 136 F C 2.709 178.683 175.800 0.291 0.000 1.089 136 F CA 1.701 59.926 58.000 0.374 0.000 1.282 136 F CB -0.465 38.795 39.000 0.434 0.000 1.010 136 F HN 0.122 nan 8.300 nan 0.000 0.485 137 R N 0.083 120.726 120.500 0.237 0.000 2.096 137 R HA -0.118 4.222 4.340 0.000 0.000 0.235 137 R C 2.387 178.855 176.300 0.281 0.000 1.127 137 R CA 1.374 57.572 56.100 0.162 0.000 0.968 137 R CB -0.196 30.145 30.300 0.068 0.000 0.861 137 R HN 0.206 nan 8.270 nan 0.000 0.440 138 R N -0.308 120.391 120.500 0.331 0.000 2.148 138 R HA -0.023 4.317 4.340 0.000 0.000 0.223 138 R C 2.178 178.615 176.300 0.228 0.000 1.088 138 R CA 0.992 57.320 56.100 0.380 0.000 0.985 138 R CB 0.010 30.525 30.300 0.358 0.000 0.880 138 R HN 0.106 nan 8.270 nan 0.000 0.451 139 V N 1.480 121.437 119.914 0.072 0.000 2.295 139 V HA -0.232 3.888 4.120 0.000 0.000 0.246 139 V C 2.185 178.238 176.094 -0.068 0.000 1.049 139 V CA 1.664 63.969 62.300 0.008 0.000 1.024 139 V CB -0.315 31.549 31.823 0.069 0.000 0.648 139 V HN 0.292 nan 8.190 nan 0.000 0.447 140 L N -0.977 120.150 121.223 -0.160 0.000 2.217 140 L HA -0.109 4.231 4.340 0.000 0.000 0.211 140 L C 2.336 179.125 176.870 -0.135 0.000 1.107 140 L CA 1.042 55.784 54.840 -0.164 0.000 0.783 140 L CB -0.510 41.471 42.059 -0.131 0.000 0.919 140 L HN 0.290 nan 8.230 nan 0.000 0.442 141 L N -0.547 120.675 121.223 -0.001 0.000 2.131 141 L HA -0.162 4.178 4.340 0.000 0.000 0.210 141 L C 2.852 179.634 176.870 -0.147 0.000 1.092 141 L CA 0.936 55.754 54.840 -0.037 0.000 0.759 141 L CB -0.313 41.902 42.059 0.260 0.000 0.903 141 L HN 0.270 nan 8.230 nan 0.000 0.435 142 R N -1.060 119.346 120.500 -0.157 0.000 2.090 142 R HA 0.059 4.399 4.340 0.000 0.000 0.219 142 R C 2.412 178.605 176.300 -0.178 0.000 1.100 142 R CA 0.808 56.759 56.100 -0.249 0.000 0.991 142 R CB -0.815 29.308 30.300 -0.293 0.000 0.893 142 R HN 0.193 nan 8.270 nan 0.000 0.443 143 S N 1.811 117.432 115.700 -0.132 0.000 2.354 143 S HA -0.060 4.410 4.470 0.000 0.000 0.219 143 S C 1.932 176.454 174.600 -0.129 0.000 1.035 143 S CA 1.235 59.371 58.200 -0.107 0.000 1.037 143 S CB -0.317 62.834 63.200 -0.082 0.000 0.956 143 S HN 0.217 nan 8.310 nan 0.000 0.428 144 L N 1.352 122.474 121.223 -0.169 0.000 2.622 144 L HA 0.051 4.391 4.340 0.000 0.000 0.233 144 L C 0.156 176.911 176.870 -0.190 0.000 1.156 144 L CA 0.239 54.966 54.840 -0.190 0.000 0.866 144 L CB -0.678 41.217 42.059 -0.275 0.000 0.980 144 L HN 0.283 nan 8.230 nan 0.000 0.448 145 Q N 1.023 120.712 119.800 -0.185 0.000 2.443 145 Q HA -0.150 4.190 4.340 0.000 0.000 0.337 145 Q C -0.325 175.574 176.000 -0.168 0.000 1.401 145 Q CA 0.941 56.644 55.803 -0.168 0.000 0.943 145 Q CB -0.992 27.668 28.738 -0.130 0.000 1.177 145 Q HN 0.417 nan 8.270 nan 0.000 0.394 146 K N 1.043 121.318 120.400 -0.210 0.000 2.237 146 K HA 0.128 4.448 4.320 0.000 0.000 0.270 146 K C 0.357 176.903 176.600 -0.089 0.000 1.015 146 K CA -0.446 55.719 56.287 -0.203 0.000 0.949 146 K CB 0.584 32.877 32.500 -0.345 0.000 0.976 146 K HN 0.169 nan 8.250 nan 0.000 0.472 147 D N 2.997 123.371 120.400 -0.045 0.000 2.363 147 D HA -0.037 4.603 4.640 0.000 0.000 0.263 147 D C 0.860 177.185 176.300 0.042 0.000 1.258 147 D CA 0.081 54.080 54.000 -0.001 0.000 0.907 147 D CB 0.565 41.371 40.800 0.011 0.000 1.107 147 D HN 0.357 nan 8.370 nan 0.000 0.495 148 L N 3.118 124.375 121.223 0.056 0.000 2.465 148 L HA -0.136 4.204 4.340 0.000 0.000 0.224 148 L C 2.158 179.081 176.870 0.088 0.000 1.145 148 L CA 0.411 55.318 54.840 0.111 0.000 0.834 148 L CB -0.179 41.973 42.059 0.155 0.000 0.944 148 L HN 0.383 nan 8.230 nan 0.000 0.451 149 Q N 0.093 119.927 119.800 0.056 0.000 2.212 149 Q HA -0.116 4.224 4.340 0.000 0.000 0.199 149 Q C 2.069 178.094 176.000 0.042 0.000 0.950 149 Q CA 1.112 56.936 55.803 0.036 0.000 0.863 149 Q CB 0.187 28.937 28.738 0.021 0.000 0.944 149 Q HN 0.304 nan 8.270 nan 0.000 0.465 150 E N 0.073 120.309 120.200 0.060 0.000 2.107 150 E HA -0.177 4.173 4.350 0.000 0.000 0.191 150 E C 1.664 178.334 176.600 0.117 0.000 0.982 150 E CA 1.041 57.486 56.400 0.074 0.000 0.809 150 E CB -0.037 29.712 29.700 0.082 0.000 0.756 150 E HN 0.384 nan 8.360 nan 0.000 0.459 151 E N 0.327 120.621 120.200 0.156 0.000 2.204 151 E HA -0.089 4.261 4.350 0.000 0.000 0.194 151 E C 1.836 178.551 176.600 0.193 0.000 0.989 151 E CA 0.694 57.245 56.400 0.251 0.000 0.824 151 E CB -0.002 29.873 29.700 0.293 0.000 0.756 151 E HN 0.034 nan 8.360 nan 0.000 0.477 152 M N 0.386 120.030 119.600 0.073 0.000 2.254 152 M HA -0.060 4.420 4.480 0.000 0.000 0.265 152 M C 1.418 177.663 176.300 -0.091 0.000 1.066 152 M CA 0.932 56.208 55.300 -0.040 0.000 1.123 152 M CB -0.746 31.817 32.600 -0.062 0.000 1.388 152 M HN 0.136 nan 8.290 nan 0.000 0.425 153 N N -0.083 118.604 118.700 -0.023 0.000 2.084 153 N HA -0.190 4.550 4.740 0.000 0.000 0.190 153 N C 1.624 177.110 175.510 -0.041 0.000 1.030 153 N CA 1.181 54.207 53.050 -0.040 0.000 0.849 153 N CB -0.766 37.723 38.487 0.004 0.000 1.012 153 N HN 0.370 nan 8.380 nan 0.000 0.423 154 Y N 1.371 121.624 120.300 -0.078 0.000 2.070 154 Y HA -0.141 4.409 4.550 0.000 0.000 0.280 154 Y C 2.262 178.107 175.900 -0.091 0.000 1.148 154 Y CA 1.173 59.220 58.100 -0.088 0.000 1.125 154 Y CB -0.732 37.690 38.460 -0.063 0.000 0.975 154 Y HN -0.052 nan 8.280 nan 0.000 0.492 155 I N 0.173 120.560 120.570 -0.306 0.000 2.454 155 I HA -0.262 3.908 4.170 0.000 0.000 0.254 155 I C 2.165 177.981 176.117 -0.502 0.000 1.156 155 I CA 1.971 63.021 61.300 -0.416 0.000 1.433 155 I CB -0.797 37.105 38.000 -0.164 0.000 1.082 155 I HN 0.344 nan 8.210 nan 0.000 0.432 156 T N 0.405 114.676 114.554 -0.472 0.000 2.777 156 T HA -0.117 4.233 4.350 0.000 0.000 0.266 156 T C 1.970 176.517 174.700 -0.255 0.000 1.040 156 T CA 1.385 63.168 62.100 -0.529 0.000 1.141 156 T CB -0.453 68.157 68.868 -0.430 0.000 0.868 156 T HN 0.492 nan 8.240 nan 0.000 0.444 157 A N 1.142 123.816 122.820 -0.244 0.000 1.858 157 A HA 0.013 4.333 4.320 0.000 0.000 0.216 157 A C 2.286 179.748 177.584 -0.204 0.000 1.190 157 A CA 1.345 53.277 52.037 -0.175 0.000 0.617 157 A CB -0.823 18.080 19.000 -0.162 0.000 0.827 157 A HN 0.533 nan 8.150 nan 0.000 0.443 158 I N -0.697 119.666 120.570 -0.345 0.000 2.493 158 I HA -0.158 4.012 4.170 0.000 0.000 0.254 158 I C 1.949 177.930 176.117 -0.227 0.000 1.160 158 I CA 1.067 62.194 61.300 -0.288 0.000 1.445 158 I CB -0.036 37.734 38.000 -0.383 0.000 1.086 158 I HN 0.355 nan 8.210 nan 0.000 0.433 159 I N 0.442 120.837 120.570 -0.291 0.000 2.439 159 I HA -0.178 3.992 4.170 0.000 0.000 0.251 159 I C 2.268 178.313 176.117 -0.121 0.000 1.139 159 I CA 0.691 61.800 61.300 -0.317 0.000 1.438 159 I CB -0.417 37.247 38.000 -0.559 0.000 1.085 159 I HN 0.198 nan 8.210 nan 0.000 0.427 160 E N 1.037 121.210 120.200 -0.046 0.000 2.110 160 E HA -0.230 4.120 4.350 0.000 0.000 0.193 160 E C 1.933 178.522 176.600 -0.017 0.000 0.988 160 E CA 1.293 57.689 56.400 -0.007 0.000 0.804 160 E CB -0.100 29.608 29.700 0.013 0.000 0.745 160 E HN 0.610 nan 8.360 nan 0.000 0.458 161 E N 0.395 120.572 120.200 -0.038 0.000 2.076 161 E HA -0.055 4.295 4.350 0.000 0.000 0.190 161 E C 0.626 177.227 176.600 0.002 0.000 0.979 161 E CA 0.562 56.950 56.400 -0.020 0.000 0.807 161 E CB 0.196 29.877 29.700 -0.033 0.000 0.761 161 E HN 0.157 nan 8.360 nan 0.000 0.454 162 Q N 0.556 120.351 119.800 -0.008 0.000 2.943 162 Q HA 0.136 4.476 4.340 0.000 0.000 0.327 162 Q C -2.131 173.902 176.000 0.054 0.000 0.937 162 Q CA -1.238 54.584 55.803 0.031 0.000 0.914 162 Q CB 1.333 30.093 28.738 0.036 0.000 1.339 162 Q HN 0.155 nan 8.270 nan 0.000 0.417 163 P HA -0.117 nan 4.420 nan 0.000 0.230 163 P C 0.383 177.972 177.300 0.480 0.000 1.158 163 P CA 0.895 64.171 63.100 0.293 0.000 0.769 163 P CB 0.354 32.197 31.700 0.238 0.000 0.807 164 K N -0.719 119.865 120.400 0.305 0.000 2.372 164 K HA 0.094 4.414 4.320 0.000 0.000 0.200 164 K C 0.861 177.619 176.600 0.263 0.000 1.022 164 K CA -0.317 56.178 56.287 0.346 0.000 1.125 164 K CB 0.125 32.744 32.500 0.197 0.000 0.855 164 K HN 0.048 nan 8.250 nan 0.000 0.524 165 N N 0.449 119.249 118.700 0.167 0.000 2.514 165 N HA -0.006 4.734 4.740 0.000 0.000 0.277 165 N C 0.364 175.833 175.510 -0.069 0.000 1.126 165 N CA 0.235 53.347 53.050 0.104 0.000 0.978 165 N CB 0.611 39.154 38.487 0.093 0.000 1.106 165 N HN -0.011 nan 8.380 nan 0.000 0.461 166 Y N 2.322 122.545 120.300 -0.129 0.000 2.220 166 Y HA -0.136 4.414 4.550 0.000 0.000 0.291 166 Y C 2.199 177.998 175.900 -0.167 0.000 1.129 166 Y CA 1.215 59.178 58.100 -0.229 0.000 1.161 166 Y CB 0.103 38.529 38.460 -0.058 0.000 0.997 166 Y HN 0.571 nan 8.280 nan 0.000 0.522 167 Q N -0.139 119.644 119.800 -0.029 0.000 2.096 167 Q HA -0.165 4.175 4.340 0.000 0.000 0.204 167 Q C 2.537 178.110 176.000 -0.711 0.000 0.982 167 Q CA 2.076 57.651 55.803 -0.380 0.000 0.850 167 Q CB -0.963 27.428 28.738 -0.579 0.000 0.901 167 Q HN 0.546 nan 8.270 nan 0.000 0.422 168 V N -3.009 116.560 119.914 -0.575 0.000 2.407 168 V HA -0.203 3.917 4.120 0.000 0.000 0.248 168 V C 1.589 177.355 176.094 -0.546 0.000 1.055 168 V CA 1.621 63.537 62.300 -0.641 0.000 1.049 168 V CB -1.008 30.550 31.823 -0.443 0.000 0.662 168 V HN 0.371 nan 8.190 nan 0.000 0.455 169 W N 0.138 121.227 121.300 -0.352 0.000 2.453 169 W HA 0.068 4.728 4.660 0.000 0.000 0.289 169 W C 2.681 179.019 176.519 -0.301 0.000 1.215 169 W CA 1.283 58.430 57.345 -0.330 0.000 1.297 169 W CB -0.551 28.732 29.460 -0.295 0.000 1.113 169 W HN 0.430 nan 8.180 nan 0.000 0.551 170 H N -1.416 117.598 119.070 -0.093 0.000 2.387 170 H HA -0.218 4.338 4.556 0.000 0.000 0.299 170 H C 2.062 177.261 175.328 -0.216 0.000 1.090 170 H CA 2.461 58.420 56.048 -0.149 0.000 1.332 170 H CB -0.474 29.213 29.762 -0.125 0.000 1.386 170 H HN 0.180 nan 8.280 nan 0.000 0.516 171 H N 0.166 118.919 119.070 -0.528 0.000 2.321 171 H HA -0.060 4.496 4.556 0.000 0.000 0.300 171 H C 2.613 177.668 175.328 -0.454 0.000 1.087 171 H CA 1.948 57.677 56.048 -0.531 0.000 1.319 171 H CB -0.077 29.335 29.762 -0.583 0.000 1.379 171 H HN 0.268 nan 8.280 nan 0.000 0.501 172 R N 0.292 120.602 120.500 -0.317 0.000 2.105 172 R HA -0.157 4.183 4.340 0.000 0.000 0.239 172 R C 2.524 178.673 176.300 -0.251 0.000 1.135 172 R CA 1.643 57.552 56.100 -0.319 0.000 0.967 172 R CB -0.161 29.885 30.300 -0.423 0.000 0.861 172 R HN 0.320 nan 8.270 nan 0.000 0.442 173 R N -0.000 120.326 120.500 -0.289 0.000 2.066 173 R HA -0.091 4.249 4.340 0.000 0.000 0.232 173 R C 2.043 178.085 176.300 -0.430 0.000 1.131 173 R CA 1.622 57.516 56.100 -0.342 0.000 0.955 173 R CB -0.236 29.695 30.300 -0.616 0.000 0.851 173 R HN 0.125 nan 8.270 nan 0.000 0.432 174 V N 1.587 121.104 119.914 -0.663 0.000 2.332 174 V HA -0.266 3.854 4.120 0.000 0.000 0.248 174 V C 2.365 177.925 176.094 -0.891 0.000 1.055 174 V CA 1.753 63.542 62.300 -0.851 0.000 1.038 174 V CB -0.371 30.804 31.823 -1.079 0.000 0.651 174 V HN 0.360 nan 8.190 nan 0.000 0.450 175 L N -0.732 120.109 121.223 -0.638 0.000 2.056 175 L HA -0.129 4.211 4.340 0.000 0.000 0.207 175 L C 2.453 179.303 176.870 -0.033 0.000 1.078 175 L CA 1.086 55.749 54.840 -0.296 0.000 0.749 175 L CB -0.659 41.274 42.059 -0.209 0.000 0.901 175 L HN 0.197 nan 8.230 nan 0.000 0.433 176 V N -0.102 119.820 119.914 0.014 0.000 2.490 176 V HA -0.241 3.879 4.120 0.000 0.000 0.250 176 V C 2.340 178.618 176.094 0.307 0.000 1.061 176 V CA 1.615 64.022 62.300 0.178 0.000 1.064 176 V CB -0.433 31.594 31.823 0.340 0.000 0.670 176 V HN 0.457 nan 8.190 nan 0.000 0.461 177 E N -1.065 119.298 120.200 0.271 0.000 2.028 177 E HA -0.212 4.138 4.350 0.000 0.000 0.191 177 E C 2.143 178.945 176.600 0.337 0.000 0.988 177 E CA 1.486 58.080 56.400 0.322 0.000 0.799 177 E CB -0.211 29.593 29.700 0.174 0.000 0.755 177 E HN 0.607 nan 8.360 nan 0.000 0.447 178 W N 1.026 122.382 121.300 0.094 0.000 2.318 178 W HA -0.149 4.511 4.660 0.000 0.000 0.313 178 W C 2.026 178.579 176.519 0.056 0.000 1.221 178 W CA 0.933 58.309 57.345 0.052 0.000 1.266 178 W CB -0.838 28.627 29.460 0.008 0.000 1.150 178 W HN 0.109 nan 8.180 nan 0.000 0.496 179 L N 0.082 121.491 121.223 0.310 0.000 2.492 179 L HA 0.013 4.353 4.340 0.000 0.000 0.223 179 L C 1.186 178.151 176.870 0.159 0.000 1.132 179 L CA 0.468 55.417 54.840 0.181 0.000 0.850 179 L CB -0.656 41.477 42.059 0.124 0.000 0.966 179 L HN -0.075 nan 8.230 nan 0.000 0.454 180 K N 0.718 121.256 120.400 0.230 0.000 3.012 180 K HA -0.240 4.080 4.320 0.000 0.000 0.259 180 K C -0.294 176.395 176.600 0.149 0.000 0.989 180 K CA 0.794 57.250 56.287 0.281 0.000 0.728 180 K CB -1.402 31.231 32.500 0.222 0.000 1.260 180 K HN 0.251 nan 8.250 nan 0.000 0.480 181 D N 0.016 120.418 120.400 0.003 0.000 2.473 181 D HA 0.190 4.830 4.640 0.000 0.000 0.253 181 D C -2.022 174.075 176.300 -0.339 0.000 1.233 181 D CA -2.056 51.854 54.000 -0.150 0.000 0.908 181 D CB 1.328 42.094 40.800 -0.056 0.000 1.170 181 D HN -0.097 nan 8.370 nan 0.000 0.558 182 P HA 0.080 nan 4.420 nan 0.000 0.272 182 P C 0.785 177.876 177.300 -0.348 0.000 1.408 182 P CA -0.040 62.650 63.100 -0.684 0.000 0.996 182 P CB 0.364 31.243 31.700 -1.367 0.000 1.481 183 S N 0.266 115.825 115.700 -0.234 0.000 2.419 183 S HA -0.185 4.285 4.470 0.000 0.000 0.233 183 S C 1.836 176.380 174.600 -0.094 0.000 1.016 183 S CA 1.008 59.123 58.200 -0.141 0.000 0.974 183 S CB -0.856 62.284 63.200 -0.099 0.000 0.786 183 S HN 0.233 nan 8.310 nan 0.000 0.492 184 Q N 0.093 119.847 119.800 -0.076 0.000 2.402 184 Q HA 0.119 4.459 4.340 0.000 0.000 0.206 184 Q C 1.783 177.803 176.000 0.032 0.000 0.919 184 Q CA 0.323 56.111 55.803 -0.024 0.000 0.923 184 Q CB 0.044 28.764 28.738 -0.031 0.000 1.048 184 Q HN 0.480 nan 8.270 nan 0.000 0.515 185 E N 1.477 121.686 120.200 0.015 0.000 2.033 185 E HA -0.203 4.147 4.350 0.000 0.000 0.199 185 E C 2.027 178.675 176.600 0.080 0.000 1.011 185 E CA 1.161 57.626 56.400 0.107 0.000 0.815 185 E CB -0.425 29.304 29.700 0.049 0.000 0.755 185 E HN 0.370 nan 8.360 nan 0.000 0.451 186 L N 0.647 121.840 121.223 -0.050 0.000 2.127 186 L HA -0.176 4.164 4.340 0.000 0.000 0.211 186 L C 2.642 179.420 176.870 -0.155 0.000 1.089 186 L CA 1.347 56.103 54.840 -0.141 0.000 0.757 186 L CB -0.409 41.534 42.059 -0.193 0.000 0.899 186 L HN 0.218 nan 8.230 nan 0.000 0.434 187 E N 0.128 120.285 120.200 -0.071 0.000 2.072 187 E HA -0.230 4.120 4.350 0.000 0.000 0.190 187 E C 2.166 178.760 176.600 -0.011 0.000 0.982 187 E CA 0.848 57.216 56.400 -0.053 0.000 0.803 187 E CB -0.053 29.638 29.700 -0.016 0.000 0.755 187 E HN 0.346 nan 8.360 nan 0.000 0.453 188 F N 1.619 121.536 119.950 -0.054 0.000 2.102 188 F HA -0.147 4.380 4.527 0.000 0.000 0.298 188 F C 1.905 177.701 175.800 -0.006 0.000 1.105 188 F CA 1.507 59.486 58.000 -0.034 0.000 1.239 188 F CB -0.313 38.669 39.000 -0.029 0.000 0.991 188 F HN -0.008 nan 8.300 nan 0.000 0.474 189 I N 0.543 120.989 120.570 -0.208 0.000 2.264 189 I HA -0.305 3.865 4.170 0.000 0.000 0.248 189 I C 2.673 178.596 176.117 -0.323 0.000 1.111 189 I CA 1.260 62.408 61.300 -0.253 0.000 1.382 189 I CB -1.029 36.928 38.000 -0.073 0.000 1.060 189 I HN 0.262 nan 8.210 nan 0.000 0.418 190 A N 0.255 122.910 122.820 -0.275 0.000 1.972 190 A HA -0.285 4.035 4.320 0.000 0.000 0.219 190 A C 1.968 179.473 177.584 -0.132 0.000 1.169 190 A CA 2.238 54.166 52.037 -0.182 0.000 0.635 190 A CB -0.645 18.240 19.000 -0.192 0.000 0.810 190 A HN 0.480 nan 8.150 nan 0.000 0.446 191 D N -0.463 119.816 120.400 -0.202 0.000 2.149 191 D HA -0.104 4.536 4.640 0.000 0.000 0.201 191 D C 1.718 177.895 176.300 -0.205 0.000 0.972 191 D CA 0.969 54.865 54.000 -0.173 0.000 0.835 191 D CB -0.065 40.636 40.800 -0.166 0.000 0.966 191 D HN 0.293 nan 8.370 nan 0.000 0.476 192 I N 0.563 120.934 120.570 -0.333 0.000 2.252 192 I HA -0.171 3.999 4.170 0.000 0.000 0.245 192 I C 2.190 178.221 176.117 -0.144 0.000 1.102 192 I CA 0.844 62.004 61.300 -0.233 0.000 1.385 192 I CB -0.913 36.956 38.000 -0.217 0.000 1.064 192 I HN 0.227 nan 8.210 nan 0.000 0.414 193 L N 0.485 121.597 121.223 -0.185 0.000 2.465 193 L HA -0.120 4.220 4.340 0.000 0.000 0.224 193 L C 2.180 179.021 176.870 -0.049 0.000 1.145 193 L CA 0.643 55.392 54.840 -0.151 0.000 0.834 193 L CB -0.636 41.274 42.059 -0.248 0.000 0.944 193 L HN 0.394 nan 8.230 nan 0.000 0.451 194 N N 0.040 118.712 118.700 -0.047 0.000 2.416 194 N HA -0.126 4.614 4.740 0.000 0.000 0.177 194 N C 1.597 177.099 175.510 -0.013 0.000 1.036 194 N CA 0.659 53.699 53.050 -0.017 0.000 0.901 194 N CB 0.340 38.817 38.487 -0.017 0.000 0.976 194 N HN 0.521 nan 8.380 nan 0.000 0.444 195 Q N -0.773 119.013 119.800 -0.023 0.000 2.297 195 Q HA 0.038 4.378 4.340 0.000 0.000 0.203 195 Q C -0.485 175.521 176.000 0.010 0.000 0.931 195 Q CA 0.550 56.348 55.803 -0.007 0.000 0.885 195 Q CB 0.651 29.381 28.738 -0.014 0.000 0.991 195 Q HN 0.110 nan 8.270 nan 0.000 0.498 196 D N -0.918 119.488 120.400 0.010 0.000 2.337 196 D HA 0.232 4.872 4.640 0.000 0.000 0.238 196 D C -0.482 175.848 176.300 0.049 0.000 1.331 196 D CA -0.211 53.811 54.000 0.037 0.000 0.967 196 D CB 0.961 41.788 40.800 0.045 0.000 1.382 196 D HN 0.058 nan 8.370 nan 0.000 0.549 197 A N 3.356 126.226 122.820 0.084 0.000 2.248 197 A HA -0.045 4.275 4.320 0.000 0.000 0.210 197 A C 1.335 179.140 177.584 0.369 0.000 1.174 197 A CA 0.839 52.975 52.037 0.164 0.000 0.750 197 A CB -0.007 19.079 19.000 0.145 0.000 0.780 197 A HN 0.448 nan 8.150 nan 0.000 0.478 198 K N -0.222 120.342 120.400 0.274 0.000 2.447 198 K HA 0.088 4.408 4.320 0.000 0.000 0.205 198 K C 0.077 176.860 176.600 0.305 0.000 1.059 198 K CA -0.413 56.078 56.287 0.340 0.000 1.065 198 K CB 0.289 32.899 32.500 0.182 0.000 0.885 198 K HN 0.333 nan 8.250 nan 0.000 0.545 199 N N 1.313 120.122 118.700 0.181 0.000 2.414 199 N HA -0.123 4.617 4.740 0.000 0.000 0.268 199 N C 0.487 176.055 175.510 0.097 0.000 1.286 199 N CA 0.489 53.584 53.050 0.076 0.000 0.896 199 N CB 0.351 38.834 38.487 -0.006 0.000 1.093 199 N HN 0.152 nan 8.380 nan 0.000 0.480 200 Y N 4.847 125.072 120.300 -0.126 0.000 2.181 200 Y HA -0.206 4.344 4.550 0.000 0.000 0.288 200 Y C 2.083 177.794 175.900 -0.315 0.000 1.146 200 Y CA 1.705 59.694 58.100 -0.185 0.000 1.164 200 Y CB -0.023 38.246 38.460 -0.317 0.000 0.982 200 Y HN 0.700 nan 8.280 nan 0.000 0.515 201 H N -1.150 117.727 119.070 -0.321 0.000 2.353 201 H HA -0.071 4.485 4.556 0.000 0.000 0.300 201 H C 2.347 176.988 175.328 -1.144 0.000 1.090 201 H CA 1.208 56.789 56.048 -0.778 0.000 1.327 201 H CB -0.865 28.175 29.762 -1.202 0.000 1.383 201 H HN 0.451 nan 8.280 nan 0.000 0.508 202 A N 0.701 122.929 122.820 -0.987 0.000 1.902 202 A HA -0.177 4.143 4.320 0.000 0.000 0.217 202 A C 2.320 179.571 177.584 -0.555 0.000 1.181 202 A CA 1.346 52.821 52.037 -0.937 0.000 0.623 202 A CB -1.167 17.502 19.000 -0.552 0.000 0.818 202 A HN 0.448 nan 8.150 nan 0.000 0.443 203 W N -0.436 120.662 121.300 -0.337 0.000 2.388 203 W HA -0.105 4.555 4.660 0.000 0.000 0.294 203 W C 2.641 178.964 176.519 -0.326 0.000 1.212 203 W CA 1.282 58.459 57.345 -0.280 0.000 1.271 203 W CB -0.062 29.220 29.460 -0.297 0.000 1.126 203 W HN 0.503 nan 8.180 nan 0.000 0.535 204 Q N -0.539 119.150 119.800 -0.185 0.000 2.119 204 Q HA -0.275 4.065 4.340 0.000 0.000 0.201 204 Q C 2.059 178.045 176.000 -0.023 0.000 0.972 204 Q CA 1.873 57.574 55.803 -0.170 0.000 0.847 204 Q CB -0.314 28.308 28.738 -0.194 0.000 0.903 204 Q HN 0.366 nan 8.270 nan 0.000 0.433 205 H N 0.106 119.088 119.070 -0.147 0.000 2.389 205 H HA -0.016 4.540 4.556 0.000 0.000 0.299 205 H C 2.056 177.480 175.328 0.160 0.000 1.081 205 H CA 1.833 57.922 56.048 0.068 0.000 1.345 205 H CB 0.139 29.936 29.762 0.060 0.000 1.393 205 H HN 0.127 nan 8.280 nan 0.000 0.520 206 R N 0.050 120.554 120.500 0.007 0.000 2.081 206 R HA -0.133 4.207 4.340 0.000 0.000 0.235 206 R C 2.256 178.533 176.300 -0.039 0.000 1.131 206 R CA 1.849 57.926 56.100 -0.039 0.000 0.960 206 R CB 0.031 30.294 30.300 -0.061 0.000 0.856 206 R HN 0.513 nan 8.270 nan 0.000 0.436 207 Q N -1.187 118.581 119.800 -0.054 0.000 2.119 207 Q HA -0.219 4.121 4.340 0.000 0.000 0.201 207 Q C 1.705 177.727 176.000 0.036 0.000 0.972 207 Q CA 1.569 57.285 55.803 -0.145 0.000 0.847 207 Q CB -0.212 28.193 28.738 -0.555 0.000 0.903 207 Q HN 0.482 nan 8.270 nan 0.000 0.433 208 W N 0.864 122.101 121.300 -0.105 0.000 2.379 208 W HA -0.169 4.491 4.660 0.000 0.000 0.307 208 W C 1.809 178.295 176.519 -0.054 0.000 1.200 208 W CA 1.174 58.486 57.345 -0.056 0.000 1.297 208 W CB -0.294 29.129 29.460 -0.062 0.000 1.140 208 W HN -0.196 nan 8.180 nan 0.000 0.507 209 V N 1.536 121.254 119.914 -0.328 0.000 2.343 209 V HA -0.335 3.785 4.120 0.000 0.000 0.247 209 V C 2.285 178.180 176.094 -0.332 0.000 1.051 209 V CA 2.167 64.203 62.300 -0.439 0.000 1.036 209 V CB -0.935 30.732 31.823 -0.260 0.000 0.654 209 V HN 0.235 nan 8.190 nan 0.000 0.451 210 I N -0.407 119.957 120.570 -0.344 0.000 2.226 210 I HA -0.309 3.861 4.170 0.000 0.000 0.245 210 I C 2.636 178.271 176.117 -0.802 0.000 1.100 210 I CA 1.935 62.884 61.300 -0.584 0.000 1.374 210 I CB -0.294 37.343 38.000 -0.604 0.000 1.057 210 I HN 0.365 nan 8.210 nan 0.000 0.413 211 Q N 0.675 120.206 119.800 -0.448 0.000 2.096 211 Q HA -0.233 4.107 4.340 0.000 0.000 0.197 211 Q C 2.065 177.956 176.000 -0.181 0.000 0.964 211 Q CA 1.396 57.133 55.803 -0.110 0.000 0.838 211 Q CB 0.131 29.004 28.738 0.225 0.000 0.906 211 Q HN 0.239 nan 8.270 nan 0.000 0.444 212 E N -0.348 119.594 120.200 -0.430 0.000 2.051 212 E HA -0.145 4.205 4.350 0.000 0.000 0.192 212 E C 0.662 176.834 176.600 -0.714 0.000 0.991 212 E CA 1.403 57.402 56.400 -0.669 0.000 0.799 212 E CB -0.049 28.892 29.700 -1.264 0.000 0.748 212 E HN 0.412 nan 8.360 nan 0.000 0.449 213 F N -0.591 119.128 119.950 -0.386 0.000 2.641 213 F HA 0.343 4.870 4.527 0.000 0.000 0.302 213 F C 0.160 175.835 175.800 -0.208 0.000 1.098 213 F CA -0.250 57.592 58.000 -0.263 0.000 1.318 213 F CB 0.273 39.105 39.000 -0.279 0.000 1.035 213 F HN -0.212 nan 8.300 nan 0.000 0.551 214 R N 0.761 121.188 120.500 -0.122 0.000 3.333 214 R HA -0.176 4.164 4.340 0.000 0.000 0.256 214 R C -0.770 175.421 176.300 -0.182 0.000 1.010 214 R CA 0.274 56.326 56.100 -0.079 0.000 0.680 214 R CB -2.265 28.111 30.300 0.127 0.000 1.102 214 R HN 0.334 nan 8.270 nan 0.000 0.440 215 L N -0.403 120.578 121.223 -0.405 0.000 2.719 215 L HA 0.156 4.496 4.340 0.000 0.000 0.236 215 L C 0.915 177.595 176.870 -0.316 0.000 1.285 215 L CA -0.234 54.447 54.840 -0.266 0.000 1.222 215 L CB -0.185 41.744 42.059 -0.216 0.000 1.493 215 L HN 0.342 nan 8.230 nan 0.000 0.415 216 W N -0.514 120.774 121.300 -0.020 0.000 2.523 216 W HA -0.027 4.633 4.660 0.000 0.000 0.278 216 W C 1.884 178.388 176.519 -0.025 0.000 1.236 216 W CA -0.114 57.214 57.345 -0.029 0.000 1.306 216 W CB 0.065 29.485 29.460 -0.066 0.000 1.101 216 W HN 0.361 nan 8.180 nan 0.000 0.577 217 D N 0.475 120.978 120.400 0.171 0.000 2.172 217 D HA -0.212 4.428 4.640 0.000 0.000 0.196 217 D C 0.781 177.120 176.300 0.066 0.000 0.999 217 D CA 1.536 55.594 54.000 0.096 0.000 0.856 217 D CB -0.634 40.202 40.800 0.059 0.000 0.934 217 D HN 0.385 nan 8.370 nan 0.000 0.453 218 N N -0.650 118.082 118.700 0.053 0.000 2.187 218 N HA 0.024 4.764 4.740 0.000 0.000 0.212 218 N C 1.082 176.644 175.510 0.086 0.000 1.152 218 N CA -0.109 52.971 53.050 0.049 0.000 0.872 218 N CB 0.758 39.257 38.487 0.021 0.000 1.025 218 N HN -0.062 nan 8.380 nan 0.000 0.514 219 E N 0.992 121.259 120.200 0.112 0.000 2.107 219 E HA -0.038 4.312 4.350 0.000 0.000 0.191 219 E C 1.557 178.268 176.600 0.184 0.000 0.982 219 E CA 0.684 57.191 56.400 0.179 0.000 0.809 219 E CB -0.051 29.771 29.700 0.204 0.000 0.756 219 E HN 0.207 nan 8.360 nan 0.000 0.459 220 L N 0.956 122.245 121.223 0.110 0.000 2.131 220 L HA -0.134 4.206 4.340 0.000 0.000 0.210 220 L C 2.318 179.189 176.870 0.002 0.000 1.092 220 L CA 1.921 56.779 54.840 0.031 0.000 0.759 220 L CB -0.646 41.401 42.059 -0.020 0.000 0.903 220 L HN 0.278 nan 8.230 nan 0.000 0.435 221 Q N -1.995 117.827 119.800 0.037 0.000 2.079 221 Q HA -0.279 4.061 4.340 0.000 0.000 0.200 221 Q C 2.268 178.307 176.000 0.065 0.000 0.974 221 Q CA 1.797 57.616 55.803 0.027 0.000 0.840 221 Q CB -0.384 28.377 28.738 0.039 0.000 0.898 221 Q HN 0.600 nan 8.270 nan 0.000 0.430 222 Y N 0.534 120.832 120.300 -0.003 0.000 2.181 222 Y HA -0.206 4.344 4.550 0.000 0.000 0.288 222 Y C 1.993 177.903 175.900 0.018 0.000 1.146 222 Y CA 1.357 59.465 58.100 0.014 0.000 1.164 222 Y CB -0.369 38.113 38.460 0.037 0.000 0.982 222 Y HN -0.052 nan 8.280 nan 0.000 0.515 223 V N 0.599 120.509 119.914 -0.006 0.000 2.287 223 V HA -0.321 3.799 4.120 0.000 0.000 0.248 223 V C 2.107 178.058 176.094 -0.238 0.000 1.053 223 V CA 2.328 64.544 62.300 -0.140 0.000 1.027 223 V CB -0.652 31.112 31.823 -0.097 0.000 0.646 223 V HN 0.392 nan 8.190 nan 0.000 0.447 224 D N -0.723 119.560 120.400 -0.194 0.000 2.149 224 D HA -0.220 4.420 4.640 0.000 0.000 0.198 224 D C 2.144 178.352 176.300 -0.153 0.000 0.990 224 D CA 1.550 55.436 54.000 -0.190 0.000 0.839 224 D CB -0.201 40.509 40.800 -0.149 0.000 0.948 224 D HN 0.596 nan 8.370 nan 0.000 0.460 225 Q N 0.379 120.088 119.800 -0.152 0.000 2.020 225 Q HA -0.124 4.216 4.340 0.000 0.000 0.202 225 Q C 2.369 178.260 176.000 -0.182 0.000 0.982 225 Q CA 0.920 56.639 55.803 -0.140 0.000 0.838 225 Q CB -0.115 28.549 28.738 -0.123 0.000 0.899 225 Q HN 0.275 nan 8.270 nan 0.000 0.423 226 L N 0.512 121.563 121.223 -0.287 0.000 2.141 226 L HA -0.152 4.189 4.340 0.000 0.000 0.209 226 L C 2.458 179.222 176.870 -0.177 0.000 1.094 226 L CA 0.596 55.292 54.840 -0.240 0.000 0.763 226 L CB -0.329 41.557 42.059 -0.287 0.000 0.908 226 L HN 0.350 nan 8.230 nan 0.000 0.437 227 L N -0.332 120.758 121.223 -0.222 0.000 2.201 227 L HA -0.190 4.150 4.340 0.000 0.000 0.212 227 L C 2.540 179.341 176.870 -0.114 0.000 1.105 227 L CA 1.155 55.859 54.840 -0.227 0.000 0.775 227 L CB -0.265 41.588 42.059 -0.343 0.000 0.913 227 L HN 0.234 nan 8.230 nan 0.000 0.440 228 K N -0.075 120.269 120.400 -0.093 0.000 2.062 228 K HA -0.147 4.173 4.320 0.000 0.000 0.205 228 K C 1.947 178.522 176.600 -0.042 0.000 1.051 228 K CA 1.181 57.437 56.287 -0.052 0.000 0.941 228 K CB 0.031 32.504 32.500 -0.045 0.000 0.719 228 K HN 0.350 nan 8.250 nan 0.000 0.440 229 E N 0.264 120.432 120.200 -0.053 0.000 2.072 229 E HA -0.131 4.219 4.350 0.000 0.000 0.191 229 E C 0.179 176.769 176.600 -0.016 0.000 0.985 229 E CA 0.820 57.200 56.400 -0.033 0.000 0.801 229 E CB 0.169 29.846 29.700 -0.039 0.000 0.750 229 E HN 0.090 nan 8.360 nan 0.000 0.452 230 D N -0.333 120.055 120.400 -0.019 0.000 2.337 230 D HA 0.008 4.648 4.640 0.000 0.000 0.238 230 D C -0.040 176.273 176.300 0.023 0.000 1.331 230 D CA -0.186 53.821 54.000 0.011 0.000 0.967 230 D CB 1.469 42.284 40.800 0.025 0.000 1.382 230 D HN -0.099 nan 8.370 nan 0.000 0.549 231 V N 4.521 124.463 119.914 0.046 0.000 3.026 231 V HA -0.068 4.052 4.120 0.000 0.000 0.265 231 V C 1.532 177.806 176.094 0.301 0.000 1.121 231 V CA 1.582 63.958 62.300 0.127 0.000 1.142 231 V CB -0.306 31.582 31.823 0.110 0.000 0.730 231 V HN 0.395 nan 8.190 nan 0.000 0.503 232 R N 0.324 120.931 120.500 0.178 0.000 2.334 232 R HA 0.152 4.492 4.340 0.000 0.000 0.216 232 R C 0.676 177.081 176.300 0.174 0.000 0.905 232 R CA -0.130 56.070 56.100 0.167 0.000 1.064 232 R CB -0.171 30.181 30.300 0.086 0.000 1.046 232 R HN 0.356 nan 8.270 nan 0.000 0.508 233 N N 1.790 120.587 118.700 0.162 0.000 2.402 233 N HA -0.057 4.683 4.740 0.000 0.000 0.259 233 N C 0.385 175.995 175.510 0.166 0.000 1.167 233 N CA 0.191 53.306 53.050 0.109 0.000 0.949 233 N CB 0.593 39.109 38.487 0.048 0.000 1.212 233 N HN 0.023 nan 8.380 nan 0.000 0.493 234 N N 1.808 120.597 118.700 0.149 0.000 2.289 234 N HA -0.081 4.659 4.740 0.000 0.000 0.184 234 N C 1.071 176.588 175.510 0.012 0.000 1.016 234 N CA 1.119 54.260 53.050 0.152 0.000 0.872 234 N CB 0.245 38.770 38.487 0.064 0.000 0.973 234 N HN 0.369 nan 8.380 nan 0.000 0.433 235 S N -1.037 114.575 115.700 -0.148 0.000 2.399 235 S HA -0.060 4.410 4.470 0.000 0.000 0.231 235 S C 1.876 176.017 174.600 -0.765 0.000 1.022 235 S CA 0.927 58.817 58.200 -0.517 0.000 0.983 235 S CB -0.122 62.652 63.200 -0.710 0.000 0.803 235 S HN 0.196 nan 8.310 nan 0.000 0.480 236 V N -0.461 119.153 119.914 -0.499 0.000 2.488 236 V HA -0.078 4.042 4.120 0.000 0.000 0.246 236 V C 1.775 177.655 176.094 -0.356 0.000 1.046 236 V CA 1.067 63.080 62.300 -0.478 0.000 1.053 236 V CB -0.736 30.892 31.823 -0.325 0.000 0.679 236 V HN 0.567 nan 8.190 nan 0.000 0.458 237 W N 0.703 121.871 121.300 -0.219 0.000 2.402 237 W HA -0.146 4.514 4.660 0.000 0.000 0.286 237 W C 2.512 178.987 176.519 -0.073 0.000 1.221 237 W CA 1.647 58.877 57.345 -0.192 0.000 1.257 237 W CB -0.395 28.977 29.460 -0.146 0.000 1.120 237 W HN 0.309 nan 8.180 nan 0.000 0.551 238 N N 0.174 118.929 118.700 0.091 0.000 2.142 238 N HA -0.232 4.508 4.740 0.000 0.000 0.186 238 N C 1.718 177.293 175.510 0.108 0.000 1.023 238 N CA 1.647 54.749 53.050 0.086 0.000 0.852 238 N CB -0.358 38.094 38.487 -0.058 0.000 0.998 238 N HN 0.001 nan 8.380 nan 0.000 0.424 239 Q N 0.713 120.453 119.800 -0.099 0.000 2.124 239 Q HA -0.055 4.285 4.340 0.000 0.000 0.202 239 Q C 2.073 178.195 176.000 0.204 0.000 0.977 239 Q CA 1.329 57.155 55.803 0.038 0.000 0.850 239 Q CB -0.220 28.439 28.738 -0.131 0.000 0.901 239 Q HN 0.358 nan 8.270 nan 0.000 0.429 240 R N -1.079 119.474 120.500 0.088 0.000 2.083 240 R HA -0.208 4.132 4.340 0.000 0.000 0.237 240 R C 2.343 178.828 176.300 0.309 0.000 1.137 240 R CA 1.682 57.835 56.100 0.089 0.000 0.951 240 R CB -0.450 29.769 30.300 -0.134 0.000 0.851 240 R HN 0.496 nan 8.270 nan 0.000 0.434 241 H N -0.525 118.784 119.070 0.399 0.000 2.389 241 H HA -0.157 4.399 4.556 0.000 0.000 0.299 241 H C 1.814 177.379 175.328 0.395 0.000 1.081 241 H CA 1.762 58.124 56.048 0.522 0.000 1.345 241 H CB -0.172 29.882 29.762 0.487 0.000 1.393 241 H HN 0.250 nan 8.280 nan 0.000 0.520 242 F N 1.210 121.350 119.950 0.317 0.000 2.095 242 F HA -0.201 4.326 4.527 0.000 0.000 0.298 242 F C 2.329 178.256 175.800 0.212 0.000 1.104 242 F CA 1.446 59.601 58.000 0.258 0.000 1.232 242 F CB -0.725 38.429 39.000 0.255 0.000 0.987 242 F HN -0.055 nan 8.300 nan 0.000 0.475 243 V N 0.991 121.017 119.914 0.186 0.000 2.270 243 V HA -0.310 3.810 4.120 0.000 0.000 0.245 243 V C 2.497 178.476 176.094 -0.191 0.000 1.043 243 V CA 2.216 64.558 62.300 0.071 0.000 1.014 243 V CB -0.678 31.258 31.823 0.188 0.000 0.645 243 V HN 0.369 nan 8.190 nan 0.000 0.447 244 I N 1.258 121.730 120.570 -0.162 0.000 2.127 244 I HA -0.246 3.924 4.170 0.000 0.000 0.241 244 I C 2.658 178.503 176.117 -0.453 0.000 1.075 244 I CA 2.016 63.097 61.300 -0.365 0.000 1.334 244 I CB -0.615 37.073 38.000 -0.520 0.000 1.040 244 I HN 0.487 nan 8.210 nan 0.000 0.405 245 S N 0.347 115.842 115.700 -0.340 0.000 2.447 245 S HA -0.128 4.342 4.470 0.000 0.000 0.233 245 S C 1.364 175.762 174.600 -0.337 0.000 1.006 245 S CA 1.313 59.359 58.200 -0.256 0.000 0.957 245 S CB -0.680 62.432 63.200 -0.147 0.000 0.773 245 S HN 0.479 nan 8.310 nan 0.000 0.507 246 N N 0.877 119.256 118.700 -0.535 0.000 2.280 246 N HA 0.153 4.893 4.740 0.000 0.000 0.192 246 N C 1.202 176.156 175.510 -0.926 0.000 1.109 246 N CA 0.812 53.385 53.050 -0.794 0.000 0.855 246 N CB 0.641 38.375 38.487 -1.255 0.000 0.974 246 N HN 0.741 nan 8.380 nan 0.000 0.482 247 T N -4.357 109.798 114.554 -0.664 0.000 3.409 247 T HA 0.016 4.366 4.350 0.000 0.000 0.188 247 T C 1.969 176.458 174.700 -0.351 0.000 0.929 247 T CA 0.668 62.446 62.100 -0.535 0.000 1.184 247 T CB -0.816 67.787 68.868 -0.441 0.000 1.570 247 T HN 0.021 nan 8.240 nan 0.000 0.367 248 T N -0.433 113.936 114.554 -0.308 0.000 2.942 248 T HA 0.456 4.806 4.350 0.000 0.000 0.265 248 T C 1.455 176.009 174.700 -0.243 0.000 1.062 248 T CA 0.877 62.829 62.100 -0.246 0.000 1.139 248 T CB -1.133 67.600 68.868 -0.225 0.000 0.883 248 T HN 1.682 nan 8.240 nan 0.000 0.468 249 G N 0.324 108.934 108.800 -0.317 0.000 2.756 249 G HA2 -0.146 3.814 3.960 0.000 0.000 0.678 249 G HA3 -0.146 3.814 3.960 0.000 0.000 0.678 249 G C -0.312 174.407 174.900 -0.300 0.000 1.349 249 G CA -0.235 44.724 45.100 -0.236 0.000 0.847 249 G HN 0.343 nan 8.290 nan 0.000 0.548 250 Y N 0.231 120.481 120.300 -0.083 0.000 2.485 250 Y HA 0.344 4.894 4.550 0.000 0.000 0.260 250 Y C 2.655 178.545 175.900 -0.017 0.000 1.173 250 Y CA 0.884 58.954 58.100 -0.049 0.000 1.252 250 Y CB 0.929 39.361 38.460 -0.047 0.000 1.123 250 Y HN 0.435 nan 8.280 nan 0.000 0.524 251 S N -0.749 115.003 115.700 0.088 0.000 2.414 251 S HA -0.118 4.352 4.470 0.000 0.000 0.227 251 S C 0.655 175.280 174.600 0.042 0.000 1.022 251 S CA 0.426 58.667 58.200 0.068 0.000 0.958 251 S CB -0.171 63.052 63.200 0.039 0.000 0.797 251 S HN 0.386 nan 8.310 nan 0.000 0.493 252 D N 1.721 122.123 120.400 0.003 0.000 2.368 252 D HA 0.018 4.658 4.640 0.000 0.000 0.268 252 D C 0.993 177.303 176.300 0.017 0.000 1.298 252 D CA 0.131 54.125 54.000 -0.009 0.000 0.938 252 D CB 0.356 41.126 40.800 -0.051 0.000 1.101 252 D HN 0.171 nan 8.370 nan 0.000 0.509 253 R N 2.907 123.428 120.500 0.034 0.000 2.117 253 R HA -0.198 4.142 4.340 0.000 0.000 0.243 253 R C 1.995 178.319 176.300 0.040 0.000 1.143 253 R CA 1.663 57.795 56.100 0.053 0.000 0.968 253 R CB -0.076 30.256 30.300 0.054 0.000 0.863 253 R HN 0.510 nan 8.270 nan 0.000 0.444 254 A N 0.374 123.205 122.820 0.019 0.000 1.930 254 A HA -0.084 4.236 4.320 0.000 0.000 0.217 254 A C 2.316 179.904 177.584 0.006 0.000 1.175 254 A CA 1.169 53.213 52.037 0.011 0.000 0.627 254 A CB -0.325 18.674 19.000 -0.002 0.000 0.815 254 A HN 0.113 nan 8.150 nan 0.000 0.443 255 V N -0.255 119.651 119.914 -0.014 0.000 2.307 255 V HA -0.215 3.906 4.120 0.000 0.000 0.245 255 V C 2.472 178.578 176.094 0.020 0.000 1.045 255 V CA 1.883 64.159 62.300 -0.040 0.000 1.024 255 V CB -0.815 30.936 31.823 -0.120 0.000 0.651 255 V HN 0.575 nan 8.190 nan 0.000 0.449 256 L N 0.695 121.954 121.223 0.060 0.000 2.012 256 L HA -0.196 4.144 4.340 0.000 0.000 0.210 256 L C 2.468 179.387 176.870 0.083 0.000 1.073 256 L CA 2.545 57.458 54.840 0.121 0.000 0.748 256 L CB -0.777 41.350 42.059 0.113 0.000 0.891 256 L HN 0.476 nan 8.230 nan 0.000 0.431 257 E N -0.175 120.061 120.200 0.060 0.000 2.077 257 E HA -0.270 4.080 4.350 0.000 0.000 0.193 257 E C 2.452 179.089 176.600 0.062 0.000 0.989 257 E CA 1.628 58.058 56.400 0.050 0.000 0.800 257 E CB -0.393 29.334 29.700 0.045 0.000 0.746 257 E HN 0.463 nan 8.360 nan 0.000 0.452 258 R N 0.040 120.577 120.500 0.061 0.000 2.081 258 R HA -0.142 4.198 4.340 0.000 0.000 0.235 258 R C 1.855 178.237 176.300 0.137 0.000 1.131 258 R CA 1.597 57.739 56.100 0.071 0.000 0.960 258 R CB -0.121 30.197 30.300 0.028 0.000 0.856 258 R HN 0.158 nan 8.270 nan 0.000 0.436 259 E N 0.159 120.458 120.200 0.164 0.000 2.072 259 E HA -0.112 4.238 4.350 0.000 0.000 0.191 259 E C 2.091 178.882 176.600 0.317 0.000 0.985 259 E CA 1.061 57.641 56.400 0.301 0.000 0.801 259 E CB -0.178 29.756 29.700 0.391 0.000 0.750 259 E HN 0.196 nan 8.360 nan 0.000 0.452 260 V N 1.152 121.164 119.914 0.164 0.000 2.358 260 V HA -0.231 3.889 4.120 0.000 0.000 0.246 260 V C 2.494 178.621 176.094 0.055 0.000 1.047 260 V CA 1.613 63.954 62.300 0.068 0.000 1.035 260 V CB -0.391 31.414 31.823 -0.030 0.000 0.658 260 V HN 0.168 nan 8.190 nan 0.000 0.452 261 Q N -0.527 119.318 119.800 0.076 0.000 2.050 261 Q HA -0.231 4.109 4.340 0.000 0.000 0.202 261 Q C 2.092 178.132 176.000 0.067 0.000 0.980 261 Q CA 2.187 58.021 55.803 0.051 0.000 0.840 261 Q CB -0.650 28.124 28.738 0.060 0.000 0.898 261 Q HN 0.726 nan 8.270 nan 0.000 0.424 262 Y N 0.350 120.671 120.300 0.034 0.000 2.114 262 Y HA -0.274 4.276 4.550 0.000 0.000 0.282 262 Y C 2.085 178.024 175.900 0.064 0.000 1.165 262 Y CA 2.392 60.517 58.100 0.042 0.000 1.148 262 Y CB -0.682 37.814 38.460 0.059 0.000 0.972 262 Y HN 0.148 nan 8.280 nan 0.000 0.504 263 T N 1.417 116.033 114.554 0.103 0.000 2.746 263 T HA -0.204 4.146 4.350 0.000 0.000 0.267 263 T C 2.036 176.595 174.700 -0.236 0.000 1.039 263 T CA 1.834 63.939 62.100 0.008 0.000 1.142 263 T CB -0.616 68.368 68.868 0.194 0.000 0.866 263 T HN 0.344 nan 8.240 nan 0.000 0.444 264 L N 0.817 121.918 121.223 -0.203 0.000 2.083 264 L HA -0.089 4.251 4.340 0.000 0.000 0.209 264 L C 2.852 179.580 176.870 -0.237 0.000 1.083 264 L CA 1.040 55.724 54.840 -0.260 0.000 0.752 264 L CB -0.489 41.464 42.059 -0.177 0.000 0.899 264 L HN 0.180 nan 8.230 nan 0.000 0.433 265 E N -0.396 119.680 120.200 -0.206 0.000 2.150 265 E HA -0.174 4.176 4.350 0.000 0.000 0.193 265 E C 2.225 178.676 176.600 -0.248 0.000 0.985 265 E CA 1.035 57.320 56.400 -0.192 0.000 0.814 265 E CB -0.166 29.437 29.700 -0.162 0.000 0.752 265 E HN 0.406 nan 8.360 nan 0.000 0.466 266 M N 0.162 119.564 119.600 -0.329 0.000 2.200 266 M HA -0.009 4.471 4.480 0.000 0.000 0.265 266 M C 2.432 178.563 176.300 -0.282 0.000 1.066 266 M CA 0.887 56.018 55.300 -0.282 0.000 1.127 266 M CB -0.809 31.655 32.600 -0.227 0.000 1.379 266 M HN 0.058 nan 8.290 nan 0.000 0.420 267 I N -0.094 120.241 120.570 -0.391 0.000 2.315 267 I HA -0.295 3.875 4.170 0.000 0.000 0.248 267 I C 2.246 178.163 176.117 -0.333 0.000 1.117 267 I CA 1.128 62.142 61.300 -0.475 0.000 1.404 267 I CB -0.293 37.221 38.000 -0.809 0.000 1.071 267 I HN 0.307 nan 8.210 nan 0.000 0.419 268 K N 0.662 120.882 120.400 -0.300 0.000 2.097 268 K HA -0.107 4.213 4.320 0.000 0.000 0.205 268 K C 2.045 178.392 176.600 -0.420 0.000 1.050 268 K CA 1.224 57.284 56.287 -0.378 0.000 0.938 268 K CB -0.103 32.307 32.500 -0.151 0.000 0.718 268 K HN 0.287 nan 8.250 nan 0.000 0.442 269 L N 0.235 121.309 121.223 -0.249 0.000 2.072 269 L HA -0.059 4.281 4.340 0.000 0.000 0.205 269 L C 0.753 177.541 176.870 -0.137 0.000 1.079 269 L CA 0.679 55.416 54.840 -0.171 0.000 0.752 269 L CB 0.061 42.049 42.059 -0.119 0.000 0.906 269 L HN -0.098 nan 8.230 nan 0.000 0.436 270 V N -0.400 119.439 119.914 -0.126 0.000 2.384 270 V HA 0.186 4.306 4.120 0.000 0.000 0.257 270 V C -1.784 174.296 176.094 -0.024 0.000 0.969 270 V CA -0.746 61.529 62.300 -0.042 0.000 0.910 270 V CB 0.868 32.684 31.823 -0.010 0.000 1.150 270 V HN -0.015 nan 8.190 nan 0.000 0.481 271 P HA -0.163 nan 4.420 nan 0.000 0.218 271 P C 0.882 178.261 177.300 0.131 0.000 1.146 271 P CA 1.587 64.721 63.100 0.055 0.000 0.820 271 P CB 0.082 31.793 31.700 0.019 0.000 0.778 272 H N -3.279 115.927 119.070 0.227 0.000 2.529 272 H HA 0.135 4.691 4.556 0.000 0.000 0.277 272 H C 0.443 175.822 175.328 0.086 0.000 1.004 272 H CA -0.258 55.963 56.048 0.288 0.000 1.167 272 H CB -0.649 29.257 29.762 0.240 0.000 1.445 272 H HN -0.004 nan 8.280 nan 0.000 0.554 273 N N 1.415 120.151 118.700 0.061 0.000 2.402 273 N HA -0.063 4.677 4.740 0.000 0.000 0.252 273 N C 1.085 176.463 175.510 -0.220 0.000 1.118 273 N CA 0.137 53.149 53.050 -0.063 0.000 0.945 273 N CB 0.680 39.133 38.487 -0.057 0.000 1.147 273 N HN 0.371 nan 8.380 nan 0.000 0.495 274 E N 2.157 122.133 120.200 -0.374 0.000 2.153 274 E HA -0.152 4.198 4.350 0.000 0.000 0.194 274 E C 0.929 177.365 176.600 -0.273 0.000 0.988 274 E CA 0.875 56.983 56.400 -0.486 0.000 0.811 274 E CB 0.232 29.724 29.700 -0.348 0.000 0.746 274 E HN 0.648 nan 8.360 nan 0.000 0.466 275 S N 0.364 115.875 115.700 -0.315 0.000 2.359 275 S HA -0.209 4.261 4.470 0.000 0.000 0.224 275 S C 2.031 176.079 174.600 -0.920 0.000 1.035 275 S CA 1.159 59.050 58.200 -0.515 0.000 1.018 275 S CB -0.281 62.606 63.200 -0.521 0.000 0.876 275 S HN 0.494 nan 8.310 nan 0.000 0.448 276 A N 0.022 122.213 122.820 -1.049 0.000 1.972 276 A HA -0.091 4.229 4.320 0.000 0.000 0.219 276 A C 1.825 179.022 177.584 -0.645 0.000 1.169 276 A CA 1.087 52.405 52.037 -1.198 0.000 0.635 276 A CB -0.888 17.610 19.000 -0.838 0.000 0.810 276 A HN 0.683 nan 8.150 nan 0.000 0.446 277 W N 0.282 121.333 121.300 -0.416 0.000 2.381 277 W HA -0.092 4.568 4.660 0.000 0.000 0.301 277 W C 2.061 178.537 176.519 -0.072 0.000 1.205 277 W CA 1.001 58.220 57.345 -0.210 0.000 1.285 277 W CB -0.155 29.184 29.460 -0.201 0.000 1.133 277 W HN 0.303 nan 8.180 nan 0.000 0.521 278 N N -0.882 117.871 118.700 0.089 0.000 2.244 278 N HA -0.206 4.534 4.740 0.000 0.000 0.183 278 N C 1.297 176.824 175.510 0.027 0.000 1.016 278 N CA 1.220 54.304 53.050 0.057 0.000 0.866 278 N CB -0.899 37.579 38.487 -0.016 0.000 0.980 278 N HN 0.230 nan 8.380 nan 0.000 0.430 279 Y N 0.973 121.153 120.300 -0.201 0.000 2.220 279 Y HA -0.023 4.527 4.550 0.000 0.000 0.291 279 Y C 2.148 178.018 175.900 -0.049 0.000 1.129 279 Y CA 0.711 58.733 58.100 -0.130 0.000 1.161 279 Y CB -0.377 37.958 38.460 -0.208 0.000 0.997 279 Y HN -0.040 nan 8.280 nan 0.000 0.522 280 L N 1.052 122.268 121.223 -0.010 0.000 2.042 280 L HA -0.182 4.158 4.340 0.000 0.000 0.210 280 L C 2.394 179.322 176.870 0.096 0.000 1.076 280 L CA 2.087 56.909 54.840 -0.031 0.000 0.749 280 L CB -0.838 41.136 42.059 -0.142 0.000 0.893 280 L HN 0.210 nan 8.230 nan 0.000 0.432 281 K N -1.012 119.556 120.400 0.280 0.000 2.001 281 K HA -0.092 4.228 4.320 0.000 0.000 0.208 281 K C 2.033 178.621 176.600 -0.021 0.000 1.048 281 K CA 1.219 57.637 56.287 0.218 0.000 0.932 281 K CB -0.672 31.926 32.500 0.163 0.000 0.715 281 K HN 0.469 nan 8.250 nan 0.000 0.437 282 G N 2.124 110.866 108.800 -0.097 0.000 2.469 282 G HA2 -0.263 3.697 3.960 0.000 0.000 0.219 282 G HA3 -0.263 3.697 3.960 0.000 0.000 0.219 282 G C 1.486 176.222 174.900 -0.273 0.000 1.150 282 G CA 1.350 46.334 45.100 -0.194 0.000 0.763 282 G HN 0.565 nan 8.290 nan 0.000 0.561 283 I N -2.534 117.796 120.570 -0.400 0.000 3.059 283 I HA 0.271 4.441 4.170 0.000 0.000 0.270 283 I C 2.071 178.024 176.117 -0.273 0.000 1.238 283 I CA 0.653 61.658 61.300 -0.492 0.000 1.478 283 I CB -0.036 37.513 38.000 -0.752 0.000 1.097 283 I HN 0.097 nan 8.210 nan 0.000 0.455 284 L N 0.028 121.149 121.223 -0.169 0.000 2.425 284 L HA 0.142 4.482 4.340 0.000 0.000 0.215 284 L C 2.545 179.445 176.870 0.051 0.000 1.065 284 L CA 0.341 55.121 54.840 -0.099 0.000 0.842 284 L CB -0.431 41.534 42.059 -0.158 0.000 1.033 284 L HN 0.180 nan 8.230 nan 0.000 0.474 285 Q N 0.519 120.318 119.800 -0.002 0.000 2.248 285 Q HA -0.262 4.078 4.340 0.000 0.000 0.208 285 Q C 1.360 177.374 176.000 0.023 0.000 0.984 285 Q CA 1.739 57.542 55.803 0.001 0.000 0.875 285 Q CB 0.079 28.789 28.738 -0.046 0.000 0.910 285 Q HN 0.419 nan 8.270 nan 0.000 0.433 286 D N -0.167 120.242 120.400 0.015 0.000 2.137 286 D HA -0.174 4.466 4.640 0.000 0.000 0.193 286 D C 1.662 178.000 176.300 0.063 0.000 0.993 286 D CA 1.246 55.264 54.000 0.030 0.000 0.846 286 D CB 0.005 40.817 40.800 0.021 0.000 0.990 286 D HN 0.095 nan 8.370 nan 0.000 0.448 287 R N -0.341 120.227 120.500 0.112 0.000 2.280 287 R HA 0.191 4.531 4.340 0.000 0.000 0.207 287 R C 0.494 176.838 176.300 0.073 0.000 1.043 287 R CA 0.790 56.950 56.100 0.100 0.000 1.006 287 R CB -0.019 30.362 30.300 0.135 0.000 0.885 287 R HN 0.302 nan 8.270 nan 0.000 0.467 288 G N 0.420 109.290 108.800 0.116 0.000 3.367 288 G HA2 -0.157 3.803 3.960 0.000 0.000 0.686 288 G HA3 -0.157 3.803 3.960 0.000 0.000 0.686 288 G C 0.336 175.331 174.900 0.158 0.000 1.146 288 G CA -0.820 44.329 45.100 0.082 0.000 0.913 288 G HN 0.105 nan 8.290 nan 0.000 0.554 289 L N 1.693 123.010 121.223 0.157 0.000 2.127 289 L HA -0.142 4.198 4.340 0.000 0.000 0.211 289 L C 3.103 180.100 176.870 0.212 0.000 1.089 289 L CA 2.244 57.228 54.840 0.240 0.000 0.757 289 L CB -0.403 41.712 42.059 0.093 0.000 0.899 289 L HN 0.913 nan 8.230 nan 0.000 0.434 290 S N -0.422 115.330 115.700 0.087 0.000 2.474 290 S HA -0.205 4.265 4.470 0.000 0.000 0.235 290 S C 2.013 176.589 174.600 -0.039 0.000 0.997 290 S CA 0.592 58.817 58.200 0.042 0.000 0.949 290 S CB -0.435 62.778 63.200 0.020 0.000 0.766 290 S HN 0.416 nan 8.310 nan 0.000 0.517 291 R N 0.039 120.444 120.500 -0.158 0.000 2.280 291 R HA 0.033 4.373 4.340 0.000 0.000 0.207 291 R C -0.540 175.370 176.300 -0.651 0.000 1.043 291 R CA 0.619 56.461 56.100 -0.429 0.000 1.006 291 R CB -0.018 29.927 30.300 -0.591 0.000 0.885 291 R HN 0.566 nan 8.270 nan 0.000 0.467 292 Y N 0.612 120.939 120.300 0.045 0.000 2.842 292 Y HA 0.297 4.847 4.550 0.000 0.000 0.334 292 Y C -1.544 174.388 175.900 0.052 0.000 1.019 292 Y CA -2.508 55.622 58.100 0.049 0.000 1.258 292 Y CB 1.393 39.889 38.460 0.061 0.000 1.106 292 Y HN 0.052 nan 8.280 nan 0.000 0.545 293 P HA -0.193 nan 4.420 nan 0.000 0.216 293 P C 0.259 177.619 177.300 0.099 0.000 1.150 293 P CA 1.624 64.775 63.100 0.084 0.000 0.837 293 P CB 0.472 32.200 31.700 0.046 0.000 0.786 294 N N -0.360 118.403 118.700 0.105 0.000 2.244 294 N HA -0.109 4.631 4.740 0.000 0.000 0.183 294 N C 1.878 177.439 175.510 0.085 0.000 1.016 294 N CA 0.156 53.257 53.050 0.085 0.000 0.866 294 N CB -0.540 37.993 38.487 0.077 0.000 0.980 294 N HN 0.010 nan 8.380 nan 0.000 0.430 295 L N 1.167 122.459 121.223 0.116 0.000 2.043 295 L HA -0.123 4.217 4.340 0.000 0.000 0.212 295 L C 1.949 178.872 176.870 0.089 0.000 1.075 295 L CA 1.313 56.210 54.840 0.096 0.000 0.752 295 L CB -0.647 41.496 42.059 0.141 0.000 0.891 295 L HN 0.198 nan 8.230 nan 0.000 0.432 296 L N -0.132 121.156 121.223 0.108 0.000 2.017 296 L HA -0.219 4.121 4.340 0.000 0.000 0.208 296 L C 2.265 179.177 176.870 0.070 0.000 1.073 296 L CA 1.799 56.692 54.840 0.088 0.000 0.745 296 L CB -1.067 41.051 42.059 0.100 0.000 0.894 296 L HN 0.394 nan 8.230 nan 0.000 0.432 297 N N -0.178 118.562 118.700 0.067 0.000 2.058 297 N HA -0.221 4.519 4.740 0.000 0.000 0.191 297 N C 1.753 177.285 175.510 0.035 0.000 1.037 297 N CA 1.860 54.941 53.050 0.052 0.000 0.848 297 N CB -0.482 38.033 38.487 0.047 0.000 1.021 297 N HN 0.582 nan 8.380 nan 0.000 0.422 298 Q N 0.304 120.121 119.800 0.029 0.000 2.234 298 Q HA -0.024 4.316 4.340 0.000 0.000 0.206 298 Q C 1.971 177.974 176.000 0.005 0.000 0.980 298 Q CA 0.786 56.594 55.803 0.010 0.000 0.869 298 Q CB -0.063 28.674 28.738 -0.001 0.000 0.912 298 Q HN 0.413 nan 8.270 nan 0.000 0.436 299 L N -0.529 120.704 121.223 0.017 0.000 2.307 299 L HA -0.045 4.295 4.340 0.000 0.000 0.211 299 L C 1.858 178.756 176.870 0.047 0.000 1.099 299 L CA -0.026 54.836 54.840 0.037 0.000 0.816 299 L CB -0.059 42.031 42.059 0.052 0.000 0.952 299 L HN 0.210 nan 8.230 nan 0.000 0.455 300 L N 0.140 121.387 121.223 0.039 0.000 2.362 300 L HA -0.150 4.190 4.340 0.000 0.000 0.219 300 L C 1.716 178.598 176.870 0.020 0.000 1.134 300 L CA 1.593 56.455 54.840 0.037 0.000 0.807 300 L CB -0.716 41.374 42.059 0.051 0.000 0.927 300 L HN 0.184 nan 8.230 nan 0.000 0.447 301 D N -1.270 119.136 120.400 0.010 0.000 2.249 301 D HA -0.025 4.615 4.640 0.000 0.000 0.205 301 D C 2.094 178.371 176.300 -0.039 0.000 0.962 301 D CA 0.705 54.698 54.000 -0.012 0.000 0.860 301 D CB 0.129 40.921 40.800 -0.013 0.000 0.955 301 D HN 0.277 nan 8.370 nan 0.000 0.505 302 L N 0.766 121.976 121.223 -0.022 0.000 2.599 302 L HA -0.003 4.337 4.340 0.000 0.000 0.230 302 L C 2.064 178.919 176.870 -0.025 0.000 1.141 302 L CA 0.157 54.966 54.840 -0.052 0.000 0.877 302 L CB -0.108 41.985 42.059 0.056 0.000 1.009 302 L HN -0.079 nan 8.230 nan 0.000 0.447 303 Q N 0.584 120.379 119.800 -0.008 0.000 2.173 303 Q HA -0.200 4.140 4.340 0.000 0.000 0.208 303 Q C -0.354 175.637 176.000 -0.014 0.000 0.989 303 Q CA 1.976 57.776 55.803 -0.004 0.000 0.872 303 Q CB -0.915 27.823 28.738 -0.000 0.000 0.909 303 Q HN 0.509 nan 8.270 nan 0.000 0.420 304 P HA 0.079 nan 4.420 nan 0.000 0.215 304 P C 1.438 178.716 177.300 -0.037 0.000 1.134 304 P CA 0.669 63.752 63.100 -0.029 0.000 0.894 304 P CB 0.037 31.716 31.700 -0.034 0.000 0.805 305 S N -0.626 115.004 115.700 -0.116 0.000 2.336 305 S HA -0.097 4.374 4.470 0.000 0.000 0.214 305 S C 0.756 175.326 174.600 -0.050 0.000 1.032 305 S CA 1.022 59.103 58.200 -0.199 0.000 1.001 305 S CB -0.930 61.959 63.200 -0.518 0.000 0.953 305 S HN 0.148 nan 8.310 nan 0.000 0.430 306 H N 1.224 120.321 119.070 0.045 0.000 2.369 306 H HA 0.415 4.972 4.556 0.000 0.000 0.228 306 H C -0.379 174.983 175.328 0.058 0.000 1.548 306 H CA -0.348 55.735 56.048 0.059 0.000 1.275 306 H CB -0.595 29.202 29.762 0.058 0.000 1.549 306 H HN 0.271 nan 8.280 nan 0.000 0.542 307 S N 0.254 116.023 115.700 0.115 0.000 3.315 307 S HA 0.303 4.773 4.470 0.000 0.000 0.195 307 S C 0.661 175.247 174.600 -0.024 0.000 1.394 307 S CA -0.776 57.447 58.200 0.037 0.000 0.983 307 S CB 0.189 63.399 63.200 0.016 0.000 1.370 307 S HN 0.425 nan 8.310 nan 0.000 0.491 308 S N 1.828 117.448 115.700 -0.133 0.000 2.681 308 S HA 0.488 4.958 4.470 0.000 0.000 0.270 308 S C -1.747 172.656 174.600 -0.327 0.000 1.209 308 S CA -1.319 56.724 58.200 -0.262 0.000 0.988 308 S CB 0.263 63.155 63.200 -0.513 0.000 1.006 308 S HN 0.383 nan 8.310 nan 0.000 0.558 309 P HA 0.023 nan 4.420 nan 0.000 0.242 309 P C 0.381 177.287 177.300 -0.657 0.000 1.197 309 P CA 0.784 63.588 63.100 -0.494 0.000 0.765 309 P CB -0.287 31.151 31.700 -0.437 0.000 0.936 310 Y N -0.433 119.554 120.300 -0.522 0.000 2.314 310 Y HA 0.004 4.554 4.550 0.000 0.000 0.294 310 Y C 2.638 177.864 175.900 -1.123 0.000 1.119 310 Y CA 0.306 57.872 58.100 -0.891 0.000 1.179 310 Y CB -0.846 36.608 38.460 -1.676 0.000 1.025 310 Y HN -0.150 nan 8.280 nan 0.000 0.541 311 L N -0.327 120.340 121.223 -0.927 0.000 2.027 311 L HA -0.201 4.139 4.340 0.000 0.000 0.206 311 L C 2.006 178.734 176.870 -0.237 0.000 1.074 311 L CA 1.143 55.648 54.840 -0.558 0.000 0.745 311 L CB -0.329 41.642 42.059 -0.146 0.000 0.898 311 L HN 0.146 nan 8.230 nan 0.000 0.433 312 I N 0.575 120.991 120.570 -0.257 0.000 2.099 312 I HA -0.284 3.886 4.170 0.000 0.000 0.239 312 I C 2.880 178.870 176.117 -0.212 0.000 1.066 312 I CA 1.657 62.827 61.300 -0.217 0.000 1.324 312 I CB -1.934 35.897 38.000 -0.282 0.000 1.037 312 I HN 0.349 nan 8.210 nan 0.000 0.401 313 A N 0.268 122.949 122.820 -0.231 0.000 1.940 313 A HA -0.268 4.052 4.320 0.000 0.000 0.219 313 A C 2.347 179.979 177.584 0.080 0.000 1.176 313 A CA 1.562 53.579 52.037 -0.034 0.000 0.631 313 A CB -1.164 17.960 19.000 0.207 0.000 0.814 313 A HN 0.387 nan 8.150 nan 0.000 0.446 314 F N 0.245 120.130 119.950 -0.109 0.000 2.171 314 F HA -0.106 4.421 4.527 0.000 0.000 0.300 314 F C 1.971 177.724 175.800 -0.078 0.000 1.090 314 F CA 1.521 59.506 58.000 -0.026 0.000 1.293 314 F CB -0.090 38.940 39.000 0.050 0.000 1.013 314 F HN 0.140 nan 8.300 nan 0.000 0.486 315 L N -0.955 120.294 121.223 0.043 0.000 2.046 315 L HA -0.225 4.115 4.340 0.000 0.000 0.208 315 L C 2.261 178.853 176.870 -0.463 0.000 1.077 315 L CA 0.829 55.512 54.840 -0.262 0.000 0.747 315 L CB -0.873 41.030 42.059 -0.259 0.000 0.896 315 L HN -0.038 nan 8.230 nan 0.000 0.432 316 V N -0.338 119.486 119.914 -0.150 0.000 2.490 316 V HA -0.257 3.863 4.120 0.000 0.000 0.250 316 V C 2.028 178.143 176.094 0.035 0.000 1.061 316 V CA 1.666 63.989 62.300 0.039 0.000 1.064 316 V CB -0.554 31.352 31.823 0.139 0.000 0.670 316 V HN 0.430 nan 8.190 nan 0.000 0.461 317 D N 0.144 120.513 120.400 -0.053 0.000 2.123 317 D HA -0.060 4.580 4.640 0.000 0.000 0.200 317 D C 2.102 178.318 176.300 -0.141 0.000 0.976 317 D CA 1.207 55.135 54.000 -0.119 0.000 0.831 317 D CB -0.116 40.490 40.800 -0.324 0.000 0.974 317 D HN 0.377 nan 8.370 nan 0.000 0.469 318 I N 0.035 120.489 120.570 -0.193 0.000 2.315 318 I HA -0.266 3.904 4.170 0.000 0.000 0.248 318 I C 2.155 178.267 176.117 -0.008 0.000 1.117 318 I CA 0.944 62.183 61.300 -0.101 0.000 1.404 318 I CB -0.255 37.690 38.000 -0.092 0.000 1.071 318 I HN 0.068 nan 8.210 nan 0.000 0.419 319 Y N 1.031 121.338 120.300 0.013 0.000 2.163 319 Y HA -0.226 4.324 4.550 0.000 0.000 0.288 319 Y C 2.614 178.488 175.900 -0.044 0.000 1.136 319 Y CA 0.693 58.786 58.100 -0.013 0.000 1.147 319 Y CB -0.226 38.229 38.460 -0.008 0.000 0.987 319 Y HN 0.139 nan 8.280 nan 0.000 0.509 320 E N 0.138 120.418 120.200 0.132 0.000 2.097 320 E HA -0.279 4.071 4.350 0.000 0.000 0.196 320 E C 1.457 178.071 176.600 0.023 0.000 1.000 320 E CA 1.750 58.191 56.400 0.069 0.000 0.804 320 E CB -0.163 29.582 29.700 0.075 0.000 0.740 320 E HN 0.387 nan 8.360 nan 0.000 0.454 321 D N -0.455 119.960 120.400 0.024 0.000 2.234 321 D HA -0.041 4.599 4.640 0.000 0.000 0.205 321 D C 1.798 178.098 176.300 0.001 0.000 0.962 321 D CA 0.727 54.736 54.000 0.014 0.000 0.855 321 D CB 0.175 40.986 40.800 0.017 0.000 0.951 321 D HN 0.078 nan 8.370 nan 0.000 0.500 322 M N -0.599 119.010 119.600 0.015 0.000 2.099 322 M HA -0.104 4.376 4.480 0.000 0.000 0.262 322 M C 1.603 177.859 176.300 -0.073 0.000 1.067 322 M CA 0.671 55.973 55.300 0.005 0.000 1.124 322 M CB -0.019 32.622 32.600 0.068 0.000 1.353 322 M HN 0.088 nan 8.290 nan 0.000 0.410 323 L N 0.499 121.620 121.223 -0.170 0.000 2.083 323 L HA -0.179 4.161 4.340 0.000 0.000 0.209 323 L C 2.119 178.775 176.870 -0.358 0.000 1.083 323 L CA 1.882 56.466 54.840 -0.427 0.000 0.752 323 L CB -1.035 40.498 42.059 -0.877 0.000 0.899 323 L HN 0.338 nan 8.230 nan 0.000 0.433 324 E N -0.858 119.244 120.200 -0.163 0.000 2.274 324 E HA -0.108 4.242 4.350 0.000 0.000 0.194 324 E C 0.634 177.241 176.600 0.013 0.000 0.996 324 E CA 0.636 57.051 56.400 0.025 0.000 0.840 324 E CB -0.051 29.688 29.700 0.064 0.000 0.772 324 E HN 0.554 nan 8.360 nan 0.000 0.491 325 N N 1.004 119.694 118.700 -0.017 0.000 2.453 325 N HA 0.064 4.804 4.740 0.000 0.000 0.270 325 N C -1.147 174.354 175.510 -0.015 0.000 1.195 325 N CA -0.122 52.923 53.050 -0.009 0.000 0.902 325 N CB 0.637 39.118 38.487 -0.010 0.000 1.186 325 N HN -0.072 nan 8.380 nan 0.000 0.510 326 Q N -0.297 119.493 119.800 -0.016 0.000 2.443 326 Q HA -0.209 4.131 4.340 0.000 0.000 0.337 326 Q C -0.215 175.773 176.000 -0.020 0.000 1.401 326 Q CA 0.323 56.118 55.803 -0.015 0.000 0.943 326 Q CB -2.375 26.361 28.738 -0.004 0.000 1.177 326 Q HN 0.671 nan 8.270 nan 0.000 0.394 327 C N -1.559 117.722 119.300 -0.032 0.000 2.520 327 C HA 0.572 5.032 4.460 0.000 0.000 0.376 327 C C 0.634 175.609 174.990 -0.024 0.000 1.268 327 C CA -1.108 57.896 59.018 -0.023 0.000 2.414 327 C CB 0.914 28.641 27.740 -0.022 0.000 2.521 327 C HN 0.451 nan 8.230 nan 0.000 0.618 328 D N 1.812 122.203 120.400 -0.016 0.000 2.372 328 D HA 0.199 4.839 4.640 0.000 0.000 0.243 328 D C 0.319 176.602 176.300 -0.027 0.000 1.121 328 D CA 0.848 54.838 54.000 -0.017 0.000 0.898 328 D CB 0.158 40.953 40.800 -0.009 0.000 1.202 328 D HN 0.750 nan 8.370 nan 0.000 0.428 329 N N 0.755 119.436 118.700 -0.030 0.000 2.754 329 N HA -0.194 4.546 4.740 0.000 0.000 0.248 329 N C 0.657 176.130 175.510 -0.061 0.000 1.093 329 N CA 0.493 53.518 53.050 -0.043 0.000 0.699 329 N CB -1.056 37.404 38.487 -0.046 0.000 1.016 329 N HN 0.455 nan 8.380 nan 0.000 0.552 330 K N 0.361 120.729 120.400 -0.054 0.000 2.089 330 K HA -0.208 4.112 4.320 0.000 0.000 0.210 330 K C 1.377 177.937 176.600 -0.067 0.000 1.048 330 K CA 1.521 57.768 56.287 -0.066 0.000 0.926 330 K CB -0.009 32.464 32.500 -0.044 0.000 0.714 330 K HN 0.395 nan 8.250 nan 0.000 0.448 331 E N 0.800 120.970 120.200 -0.049 0.000 2.077 331 E HA -0.209 4.141 4.350 0.000 0.000 0.193 331 E C 1.765 178.323 176.600 -0.071 0.000 0.989 331 E CA 1.336 57.709 56.400 -0.046 0.000 0.800 331 E CB -0.244 29.436 29.700 -0.034 0.000 0.746 331 E HN 0.393 nan 8.360 nan 0.000 0.452 332 D N 0.810 121.161 120.400 -0.082 0.000 2.077 332 D HA -0.135 4.505 4.640 0.000 0.000 0.196 332 D C 1.988 178.182 176.300 -0.178 0.000 0.986 332 D CA 0.843 54.779 54.000 -0.106 0.000 0.829 332 D CB -0.029 40.719 40.800 -0.087 0.000 0.983 332 D HN -0.055 nan 8.370 nan 0.000 0.453 333 I N 0.574 121.015 120.570 -0.215 0.000 2.194 333 I HA -0.208 3.962 4.170 0.000 0.000 0.246 333 I C 2.479 178.375 176.117 -0.369 0.000 1.093 333 I CA 0.788 61.859 61.300 -0.382 0.000 1.355 333 I CB -1.211 36.626 38.000 -0.271 0.000 1.046 333 I HN 0.269 nan 8.210 nan 0.000 0.413 334 L N 1.509 122.613 121.223 -0.198 0.000 2.042 334 L HA -0.209 4.131 4.340 0.000 0.000 0.210 334 L C 2.186 178.988 176.870 -0.114 0.000 1.076 334 L CA 1.903 56.671 54.840 -0.119 0.000 0.749 334 L CB -0.936 41.093 42.059 -0.049 0.000 0.893 334 L HN 0.239 nan 8.230 nan 0.000 0.432 335 N N -0.012 118.615 118.700 -0.121 0.000 2.120 335 N HA -0.188 4.552 4.740 0.000 0.000 0.188 335 N C 1.734 177.178 175.510 -0.109 0.000 1.024 335 N CA 1.604 54.597 53.050 -0.095 0.000 0.852 335 N CB -0.178 38.261 38.487 -0.080 0.000 1.003 335 N HN 0.493 nan 8.380 nan 0.000 0.424 336 K N 1.112 121.398 120.400 -0.189 0.000 2.009 336 K HA -0.045 4.275 4.320 0.000 0.000 0.210 336 K C 2.170 178.727 176.600 -0.070 0.000 1.049 336 K CA 1.433 57.614 56.287 -0.178 0.000 0.929 336 K CB -0.225 32.043 32.500 -0.387 0.000 0.714 336 K HN 0.109 nan 8.250 nan 0.000 0.440 337 A N 1.385 124.141 122.820 -0.107 0.000 1.940 337 A HA -0.130 4.190 4.320 0.000 0.000 0.219 337 A C 2.131 179.750 177.584 0.057 0.000 1.176 337 A CA 1.328 53.449 52.037 0.140 0.000 0.631 337 A CB -0.601 18.502 19.000 0.171 0.000 0.814 337 A HN 0.178 nan 8.150 nan 0.000 0.446 338 L N -0.977 120.246 121.223 -0.000 0.000 2.179 338 L HA -0.119 4.221 4.340 0.000 0.000 0.208 338 L C 2.600 179.459 176.870 -0.018 0.000 1.096 338 L CA 1.408 56.245 54.840 -0.005 0.000 0.779 338 L CB -0.338 41.710 42.059 -0.018 0.000 0.922 338 L HN 0.622 nan 8.230 nan 0.000 0.443 339 E N 0.910 121.094 120.200 -0.027 0.000 2.047 339 E HA -0.206 4.144 4.350 0.000 0.000 0.191 339 E C 2.315 178.883 176.600 -0.053 0.000 0.987 339 E CA 1.054 57.433 56.400 -0.036 0.000 0.799 339 E CB -0.004 29.675 29.700 -0.034 0.000 0.752 339 E HN 0.467 nan 8.360 nan 0.000 0.449 340 L N 0.495 121.689 121.223 -0.049 0.000 2.083 340 L HA -0.196 4.144 4.340 0.000 0.000 0.209 340 L C 2.772 179.512 176.870 -0.217 0.000 1.083 340 L CA 0.813 55.583 54.840 -0.116 0.000 0.752 340 L CB -0.418 41.597 42.059 -0.073 0.000 0.899 340 L HN 0.382 nan 8.230 nan 0.000 0.433 341 C N -0.387 118.835 119.300 -0.130 0.000 2.435 341 C HA -0.120 4.340 4.460 0.000 0.000 0.279 341 C C 2.726 177.671 174.990 -0.076 0.000 1.321 341 C CA 0.634 59.594 59.018 -0.096 0.000 1.752 341 C CB -0.477 27.305 27.740 0.071 0.000 1.959 341 C HN 0.481 nan 8.230 nan 0.000 0.500 342 E N 0.978 121.140 120.200 -0.064 0.000 2.122 342 E HA 0.026 4.376 4.350 0.000 0.000 0.190 342 E C 1.918 178.473 176.600 -0.076 0.000 0.977 342 E CA 0.826 57.200 56.400 -0.043 0.000 0.820 342 E CB -0.295 29.388 29.700 -0.028 0.000 0.770 342 E HN 0.555 nan 8.360 nan 0.000 0.462 343 I N 0.250 120.753 120.570 -0.111 0.000 2.163 343 I HA -0.297 3.873 4.170 0.000 0.000 0.243 343 I C 2.198 178.212 176.117 -0.172 0.000 1.085 343 I CA 0.954 62.181 61.300 -0.123 0.000 1.347 343 I CB -0.293 37.628 38.000 -0.131 0.000 1.044 343 I HN 0.139 nan 8.210 nan 0.000 0.408 344 L N 0.503 121.546 121.223 -0.301 0.000 2.017 344 L HA -0.211 4.129 4.340 0.000 0.000 0.208 344 L C 2.861 179.606 176.870 -0.207 0.000 1.073 344 L CA 1.526 56.098 54.840 -0.446 0.000 0.745 344 L CB -0.701 40.678 42.059 -1.134 0.000 0.894 344 L HN 0.241 nan 8.230 nan 0.000 0.432 345 A N -0.317 122.454 122.820 -0.082 0.000 1.902 345 A HA -0.199 4.121 4.320 0.000 0.000 0.217 345 A C 2.319 179.930 177.584 0.045 0.000 1.181 345 A CA 1.717 53.807 52.037 0.089 0.000 0.623 345 A CB -0.246 18.831 19.000 0.129 0.000 0.818 345 A HN 0.332 nan 8.150 nan 0.000 0.443 346 K N -1.642 118.757 120.400 -0.002 0.000 2.202 346 K HA 0.046 4.366 4.320 0.000 0.000 0.201 346 K C 2.021 178.612 176.600 -0.015 0.000 1.051 346 K CA 1.127 57.412 56.287 -0.003 0.000 0.977 346 K CB 0.196 32.688 32.500 -0.012 0.000 0.792 346 K HN 0.661 nan 8.250 nan 0.000 0.469 347 E N 0.119 120.295 120.200 -0.040 0.000 2.476 347 E HA -0.005 4.345 4.350 0.000 0.000 0.193 347 E C 1.411 177.978 176.600 -0.055 0.000 0.966 347 E CA -0.016 56.358 56.400 -0.044 0.000 1.114 347 E CB 0.468 30.138 29.700 -0.050 0.000 1.151 347 E HN -0.125 nan 8.360 nan 0.000 0.487 348 K N 0.551 120.894 120.400 -0.094 0.000 2.217 348 K HA -0.041 4.279 4.320 0.000 0.000 0.202 348 K C 0.254 176.793 176.600 -0.103 0.000 1.051 348 K CA 0.953 57.172 56.287 -0.114 0.000 0.952 348 K CB 0.090 32.486 32.500 -0.174 0.000 0.736 348 K HN 0.093 nan 8.250 nan 0.000 0.453 349 D N 0.016 120.371 120.400 -0.076 0.000 3.256 349 D HA 0.009 4.649 4.640 0.000 0.000 0.332 349 D C 0.681 177.055 176.300 0.122 0.000 1.327 349 D CA 0.059 54.070 54.000 0.018 0.000 0.735 349 D CB 0.190 41.016 40.800 0.044 0.000 1.280 349 D HN 0.055 nan 8.370 nan 0.000 0.572 350 T N -1.686 112.910 114.554 0.070 0.000 2.849 350 T HA -0.187 4.163 4.350 0.000 0.000 0.270 350 T C 1.966 176.727 174.700 0.103 0.000 1.066 350 T CA 0.555 62.707 62.100 0.087 0.000 1.130 350 T CB -0.179 68.716 68.868 0.044 0.000 0.864 350 T HN 0.230 nan 8.240 nan 0.000 0.481 351 I N 1.228 121.851 120.570 0.089 0.000 2.335 351 I HA 0.027 4.197 4.170 0.000 0.000 0.251 351 I C 2.180 178.350 176.117 0.088 0.000 1.129 351 I CA 1.127 62.469 61.300 0.070 0.000 1.402 351 I CB -0.272 37.758 38.000 0.050 0.000 1.069 351 I HN 0.136 nan 8.210 nan 0.000 0.424 352 R N 0.107 120.701 120.500 0.157 0.000 2.515 352 R HA 0.071 4.411 4.340 0.000 0.000 0.294 352 R C 1.891 178.356 176.300 0.274 0.000 1.021 352 R CA -0.013 56.189 56.100 0.169 0.000 1.081 352 R CB 0.044 30.434 30.300 0.150 0.000 1.263 352 R HN 0.424 nan 8.270 nan 0.000 0.557 353 K N 0.561 121.103 120.400 0.236 0.000 2.044 353 K HA -0.199 4.121 4.320 0.000 0.000 0.210 353 K C 0.912 177.623 176.600 0.184 0.000 1.049 353 K CA 1.344 57.767 56.287 0.227 0.000 0.927 353 K CB 0.010 32.592 32.500 0.135 0.000 0.713 353 K HN 0.025 nan 8.250 nan 0.000 0.443 354 E N 0.324 120.600 120.200 0.127 0.000 2.110 354 E HA -0.200 4.150 4.350 0.000 0.000 0.193 354 E C 1.930 178.592 176.600 0.104 0.000 0.988 354 E CA 1.189 57.647 56.400 0.097 0.000 0.804 354 E CB -0.399 29.338 29.700 0.062 0.000 0.745 354 E HN 0.527 nan 8.360 nan 0.000 0.458 355 Y N -0.308 119.965 120.300 -0.044 0.000 2.153 355 Y HA -0.188 4.362 4.550 0.000 0.000 0.289 355 Y C 2.056 177.901 175.900 -0.093 0.000 1.127 355 Y CA 1.565 59.575 58.100 -0.150 0.000 1.131 355 Y CB -0.724 37.498 38.460 -0.396 0.000 0.995 355 Y HN -0.013 nan 8.280 nan 0.000 0.505 356 W N 0.642 121.942 121.300 -0.001 0.000 2.392 356 W HA -0.120 4.540 4.660 0.000 0.000 0.279 356 W C 2.523 178.979 176.519 -0.104 0.000 1.225 356 W CA 1.109 58.401 57.345 -0.088 0.000 1.233 356 W CB -0.136 29.344 29.460 0.035 0.000 1.122 356 W HN -0.060 nan 8.180 nan 0.000 0.561 357 R N -0.918 119.675 120.500 0.154 0.000 2.073 357 R HA -0.176 4.164 4.340 0.000 0.000 0.229 357 R C 2.111 178.415 176.300 0.007 0.000 1.120 357 R CA 1.627 57.776 56.100 0.081 0.000 0.967 357 R CB -1.050 29.299 30.300 0.082 0.000 0.862 357 R HN 0.246 nan 8.270 nan 0.000 0.436 358 Y N 1.786 122.018 120.300 -0.114 0.000 2.114 358 Y HA -0.267 4.283 4.550 0.000 0.000 0.282 358 Y C 1.954 177.746 175.900 -0.180 0.000 1.165 358 Y CA 1.432 59.441 58.100 -0.152 0.000 1.148 358 Y CB -0.208 38.131 38.460 -0.202 0.000 0.972 358 Y HN -0.083 nan 8.280 nan 0.000 0.504 359 I N 0.619 120.944 120.570 -0.408 0.000 2.163 359 I HA -0.262 3.908 4.170 0.000 0.000 0.243 359 I C 2.708 178.687 176.117 -0.230 0.000 1.085 359 I CA 1.683 62.749 61.300 -0.390 0.000 1.347 359 I CB -2.025 35.844 38.000 -0.218 0.000 1.044 359 I HN 0.459 nan 8.210 nan 0.000 0.408 360 G N 0.351 109.089 108.800 -0.103 0.000 2.459 360 G HA2 -0.273 3.687 3.960 0.000 0.000 0.217 360 G HA3 -0.273 3.687 3.960 0.000 0.000 0.217 360 G C 1.957 176.792 174.900 -0.107 0.000 1.183 360 G CA 0.695 45.761 45.100 -0.056 0.000 0.776 360 G HN 0.262 nan 8.290 nan 0.000 0.552 361 R N -0.006 120.406 120.500 -0.147 0.000 2.080 361 R HA -0.069 4.271 4.340 0.000 0.000 0.236 361 R C 2.994 179.167 176.300 -0.211 0.000 1.137 361 R CA 1.638 57.647 56.100 -0.151 0.000 0.943 361 R CB -0.583 29.634 30.300 -0.137 0.000 0.846 361 R HN 0.381 nan 8.270 nan 0.000 0.431 362 S N 0.059 115.531 115.700 -0.380 0.000 2.370 362 S HA -0.139 4.331 4.470 0.000 0.000 0.226 362 S C 1.772 176.233 174.600 -0.232 0.000 1.033 362 S CA 1.123 59.084 58.200 -0.398 0.000 1.011 362 S CB -0.176 62.577 63.200 -0.745 0.000 0.852 362 S HN 0.169 nan 8.310 nan 0.000 0.457 363 L N 1.396 122.524 121.223 -0.157 0.000 2.093 363 L HA 0.017 4.357 4.340 0.000 0.000 0.208 363 L C 2.538 179.394 176.870 -0.023 0.000 1.085 363 L CA 1.666 56.498 54.840 -0.014 0.000 0.755 363 L CB -0.816 41.267 42.059 0.039 0.000 0.904 363 L HN 0.386 nan 8.230 nan 0.000 0.435 364 Q N -1.413 118.349 119.800 -0.064 0.000 1.965 364 Q HA -0.193 4.147 4.340 0.000 0.000 0.200 364 Q C 2.362 178.307 176.000 -0.091 0.000 0.981 364 Q CA 1.920 57.690 55.803 -0.055 0.000 0.834 364 Q CB -0.351 28.355 28.738 -0.054 0.000 0.900 364 Q HN 0.606 nan 8.270 nan 0.000 0.426 365 S N 0.574 116.206 115.700 -0.114 0.000 2.407 365 S HA -0.259 4.211 4.470 0.000 0.000 0.235 365 S C 1.708 176.209 174.600 -0.164 0.000 1.036 365 S CA 1.661 59.789 58.200 -0.118 0.000 1.013 365 S CB -0.112 63.020 63.200 -0.113 0.000 0.820 365 S HN 0.219 nan 8.310 nan 0.000 0.476 366 K N -0.165 120.075 120.400 -0.267 0.000 2.063 366 K HA 0.095 4.415 4.320 0.000 0.000 0.204 366 K C 1.320 177.605 176.600 -0.526 0.000 1.039 366 K CA 1.124 57.125 56.287 -0.477 0.000 0.957 366 K CB -0.150 31.876 32.500 -0.790 0.000 0.764 366 K HN 0.542 nan 8.250 nan 0.000 0.447 367 H N 0.458 119.507 119.070 -0.036 0.000 2.524 367 H HA 0.287 4.843 4.556 0.000 0.000 0.299 367 H C 0.225 175.534 175.328 -0.033 0.000 1.074 367 H CA -0.252 55.777 56.048 -0.031 0.000 1.115 367 H CB 0.127 29.872 29.762 -0.029 0.000 1.522 367 H HN -0.000 nan 8.280 nan 0.000 0.543 368 S N 0.000 115.705 115.700 0.009 0.000 2.498 368 S HA 0.000 4.470 4.470 0.000 0.000 0.327 368 S CA 0.000 58.200 58.200 0.000 0.000 1.107 368 S CB 0.000 63.186 63.200 -0.023 0.000 0.593 368 S HN 0.000 nan 8.310 nan 0.000 0.517