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 1ykn_1_K DATA FIRST_RESID 1 DATA SEQUENCE PIELLPETPS QTAGPYVHIG LALEAAGNPT RDQEIWNRLA KPDAPGEHIL DATA SEQUENCE LLGQVYDGNG HLVRDSFLEV WQADANGEYQ DAYNLENAFN SFGRTATTFD DATA SEQUENCE AGEWTLHTVK PGVVNNAAGV PMAPHINISL FARGINIHLH TRLYFDDEAQ DATA SEQUENCE ANAKCPVLNL IEQPQRRETL IAKRCEVDGK TAYRFDIRIQ GEGETVFFDF 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 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.301 177.300 0.002 0.000 1.155 1 P CA 0.000 63.101 63.100 0.002 0.000 0.800 1 P CB 0.000 31.701 31.700 0.002 0.000 0.726 2 I N 1.684 122.256 120.570 0.003 0.000 2.371 2 I HA 0.214 4.384 4.170 -0.000 0.000 0.290 2 I C 0.340 176.458 176.117 0.003 0.000 1.028 2 I CA -0.154 61.148 61.300 0.003 0.000 1.345 2 I CB 0.536 38.538 38.000 0.003 0.000 1.407 2 I HN 0.282 nan 8.210 nan 0.000 0.501 3 E N 5.731 125.932 120.200 0.002 0.000 2.179 3 E HA 0.440 4.789 4.350 -0.000 0.000 0.275 3 E C -0.596 176.005 176.600 0.002 0.000 0.945 3 E CA -0.889 55.512 56.400 0.002 0.000 0.792 3 E CB 2.605 32.306 29.700 0.001 0.000 1.125 3 E HN 0.220 nan 8.360 nan 0.000 0.397 4 L N 1.531 122.755 121.223 0.003 0.000 2.397 4 L HA 0.394 4.733 4.340 -0.000 0.000 0.266 4 L C 0.245 177.116 176.870 0.002 0.000 1.040 4 L CA -0.762 54.080 54.840 0.003 0.000 0.800 4 L CB 0.435 42.496 42.059 0.004 0.000 1.324 4 L HN 0.451 nan 8.230 nan 0.000 0.469 5 L N 2.148 123.372 121.223 0.002 0.000 2.514 5 L HA 0.135 4.475 4.340 -0.000 0.000 0.280 5 L C -1.786 175.086 176.870 0.002 0.000 1.223 5 L CA -1.421 53.420 54.840 0.002 0.000 0.864 5 L CB -0.353 41.707 42.059 0.001 0.000 1.118 5 L HN 0.486 nan 8.230 nan 0.000 0.494 6 P HA 0.138 nan 4.420 nan 0.000 0.278 6 P C -0.568 176.734 177.300 0.004 0.000 1.238 6 P CA -0.600 62.502 63.100 0.003 0.000 0.794 6 P CB 0.630 32.331 31.700 0.001 0.000 0.955 7 E N 0.639 120.843 120.200 0.006 0.000 2.398 7 E HA 0.054 4.404 4.350 -0.000 0.000 0.263 7 E C -0.436 176.170 176.600 0.010 0.000 1.046 7 E CA -0.133 56.273 56.400 0.010 0.000 0.908 7 E CB 0.344 30.052 29.700 0.013 0.000 0.963 7 E HN 0.344 nan 8.360 nan 0.000 0.431 8 T N 6.292 120.853 114.554 0.012 0.000 2.831 8 T HA 0.084 4.433 4.350 -0.000 0.000 0.291 8 T C -2.174 172.537 174.700 0.017 0.000 0.981 8 T CA -0.916 61.191 62.100 0.012 0.000 1.174 8 T CB 0.284 69.159 68.868 0.012 0.000 0.929 8 T HN 0.383 nan 8.240 nan 0.000 0.532 9 P HA 0.157 nan 4.420 nan 0.000 0.269 9 P C -0.030 177.285 177.300 0.025 0.000 1.209 9 P CA -0.340 62.768 63.100 0.014 0.000 0.776 9 P CB 0.476 32.180 31.700 0.006 0.000 0.876 10 S N 1.672 117.392 115.700 0.033 0.000 2.585 10 S HA 0.160 4.630 4.470 -0.000 0.000 0.273 10 S C -0.397 174.226 174.600 0.038 0.000 1.339 10 S CA -0.278 57.956 58.200 0.056 0.000 1.028 10 S CB -0.140 63.097 63.200 0.062 0.000 0.906 10 S HN 0.295 nan 8.310 nan 0.000 0.528 11 Q N 1.236 121.067 119.800 0.052 0.000 2.421 11 Q HA 0.269 4.609 4.340 -0.000 0.000 0.280 11 Q C -0.311 175.720 176.000 0.052 0.000 1.085 11 Q CA -0.629 55.194 55.803 0.034 0.000 0.807 11 Q CB 1.638 30.387 28.738 0.019 0.000 1.405 11 Q HN 0.786 nan 8.270 nan 0.000 0.419 12 T N -0.085 114.489 114.554 0.033 0.000 2.908 12 T HA 0.114 4.463 4.350 -0.000 0.000 0.325 12 T C 1.147 175.878 174.700 0.050 0.000 1.092 12 T CA 0.819 62.946 62.100 0.044 0.000 1.125 12 T CB 0.491 69.365 68.868 0.010 0.000 1.016 12 T HN 0.643 nan 8.240 nan 0.000 0.550 13 A N 3.259 126.130 122.820 0.085 0.000 2.014 13 A HA 0.489 4.808 4.320 -0.000 0.000 0.218 13 A C 1.474 179.038 177.584 -0.034 0.000 1.163 13 A CA 1.048 53.108 52.037 0.039 0.000 0.652 13 A CB -1.353 17.709 19.000 0.103 0.000 0.808 13 A HN 2.022 nan 8.150 nan 0.000 0.449 14 G N -1.427 107.350 108.800 -0.038 0.000 2.795 14 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.664 14 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.664 14 G C -1.269 173.518 174.900 -0.188 0.000 1.381 14 G CA -0.212 44.827 45.100 -0.102 0.000 0.853 14 G HN 0.169 nan 8.290 nan 0.000 0.545 15 P HA -0.048 nan 4.420 nan 0.000 0.217 15 P C 0.750 177.692 177.300 -0.597 0.000 1.150 15 P CA 1.705 64.479 63.100 -0.545 0.000 0.832 15 P CB -0.048 31.119 31.700 -0.889 0.000 0.787 16 Y N -1.061 119.180 120.300 -0.099 0.000 2.746 16 Y HA 0.204 4.754 4.550 -0.001 0.000 0.312 16 Y C 2.068 177.868 175.900 -0.167 0.000 1.117 16 Y CA -1.054 56.972 58.100 -0.124 0.000 1.324 16 Y CB -1.108 37.307 38.460 -0.075 0.000 1.173 16 Y HN -0.227 nan 8.280 nan 0.000 0.529 17 V N -0.057 119.749 119.914 -0.179 0.000 2.546 17 V HA -0.351 3.769 4.120 -0.000 0.000 0.254 17 V C 1.839 177.827 176.094 -0.176 0.000 1.076 17 V CA 2.358 64.522 62.300 -0.226 0.000 1.087 17 V CB -0.270 31.384 31.823 -0.281 0.000 0.674 17 V HN 0.644 nan 8.190 nan 0.000 0.470 18 H N 0.079 119.138 119.070 -0.018 0.000 2.423 18 H HA -0.067 4.488 4.556 -0.000 0.000 0.297 18 H C 2.300 177.603 175.328 -0.041 0.000 1.075 18 H CA 1.632 57.680 56.048 0.000 0.000 1.342 18 H CB -0.134 29.685 29.762 0.095 0.000 1.395 18 H HN 0.637 nan 8.280 nan 0.000 0.530 19 I N -1.106 119.508 120.570 0.074 0.000 2.614 19 I HA -0.034 4.136 4.170 -0.000 0.000 0.258 19 I C 2.086 178.183 176.117 -0.034 0.000 1.189 19 I CA 1.699 63.007 61.300 0.013 0.000 1.462 19 I CB -0.162 37.835 38.000 -0.005 0.000 1.092 19 I HN 0.150 nan 8.210 nan 0.000 0.442 20 G N 1.311 110.071 108.800 -0.066 0.000 2.673 20 G HA2 0.245 4.204 3.960 -0.000 0.000 0.208 20 G HA3 0.245 4.204 3.960 -0.000 0.000 0.208 20 G C 1.374 176.203 174.900 -0.119 0.000 1.128 20 G CA 0.026 45.067 45.100 -0.097 0.000 0.805 20 G HN 0.402 nan 8.290 nan 0.000 0.526 21 L N -0.167 120.958 121.223 -0.163 0.000 2.966 21 L HA 0.540 4.880 4.340 -0.000 0.000 0.262 21 L C 0.709 177.603 176.870 0.039 0.000 1.165 21 L CA 0.102 54.845 54.840 -0.163 0.000 0.978 21 L CB 1.133 42.835 42.059 -0.595 0.000 1.337 21 L HN 0.174 nan 8.230 nan 0.000 0.563 22 A N -0.201 122.621 122.820 0.003 0.000 3.464 22 A HA 0.400 4.720 4.320 -0.000 0.000 0.243 22 A C 0.419 177.850 177.584 -0.256 0.000 1.100 22 A CA -0.314 51.650 52.037 -0.121 0.000 0.957 22 A CB -0.029 19.097 19.000 0.209 0.000 1.340 22 A HN 0.061 nan 8.150 nan 0.000 0.645 23 L N 0.307 121.380 121.223 -0.250 0.000 2.042 23 L HA -0.168 4.172 4.340 -0.000 0.000 0.210 23 L C 2.297 179.047 176.870 -0.200 0.000 1.076 23 L CA 2.520 57.254 54.840 -0.176 0.000 0.749 23 L CB -0.761 41.223 42.059 -0.124 0.000 0.893 23 L HN 0.809 nan 8.230 nan 0.000 0.432 24 E N -0.170 119.829 120.200 -0.335 0.000 2.005 24 E HA -0.278 4.072 4.350 -0.000 0.000 0.198 24 E C 2.292 178.772 176.600 -0.200 0.000 1.010 24 E CA 1.355 57.584 56.400 -0.285 0.000 0.825 24 E CB -0.192 29.258 29.700 -0.417 0.000 0.769 24 E HN 0.387 nan 8.360 nan 0.000 0.456 25 A N 1.097 123.756 122.820 -0.267 0.000 1.954 25 A HA -0.289 4.031 4.320 -0.000 0.000 0.222 25 A C 2.346 179.914 177.584 -0.026 0.000 1.199 25 A CA 2.456 54.416 52.037 -0.128 0.000 0.657 25 A CB -1.099 17.772 19.000 -0.215 0.000 0.823 25 A HN 0.460 nan 8.150 nan 0.000 0.463 26 A N -1.796 121.029 122.820 0.008 0.000 2.216 26 A HA 0.361 4.681 4.320 -0.000 0.000 0.214 26 A C 1.935 179.528 177.584 0.015 0.000 1.160 26 A CA 1.322 53.407 52.037 0.079 0.000 0.725 26 A CB -1.250 17.792 19.000 0.070 0.000 0.784 26 A HN 2.150 nan 8.150 nan 0.000 0.472 27 G N -0.691 108.099 108.800 -0.016 0.000 2.221 27 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.265 27 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.265 27 G C -0.125 174.752 174.900 -0.040 0.000 1.041 27 G CA 0.344 45.428 45.100 -0.027 0.000 0.807 27 G HN 0.506 nan 8.290 nan 0.000 0.502 28 N N 0.448 119.117 118.700 -0.052 0.000 2.477 28 N HA 0.634 5.374 4.740 -0.000 0.000 0.284 28 N C -1.971 173.503 175.510 -0.060 0.000 1.182 28 N CA -1.467 51.551 53.050 -0.054 0.000 0.949 28 N CB 1.472 39.927 38.487 -0.054 0.000 1.204 28 N HN 0.127 nan 8.380 nan 0.000 0.526 29 P HA 0.128 nan 4.420 nan 0.000 0.274 29 P C -0.291 176.975 177.300 -0.057 0.000 1.237 29 P CA -0.154 62.917 63.100 -0.048 0.000 0.793 29 P CB 0.381 32.059 31.700 -0.036 0.000 0.977 30 T N -0.482 114.038 114.554 -0.057 0.000 2.923 30 T HA 0.580 4.929 4.350 -0.000 0.000 0.281 30 T C 0.455 175.134 174.700 -0.035 0.000 0.995 30 T CA -0.830 61.234 62.100 -0.060 0.000 0.985 30 T CB 1.335 70.157 68.868 -0.076 0.000 1.114 30 T HN 0.290 nan 8.240 nan 0.000 0.548 31 R N -0.152 120.332 120.500 -0.025 0.000 2.602 31 R HA 0.396 4.735 4.340 -0.000 0.000 0.237 31 R C 0.932 177.234 176.300 0.004 0.000 1.219 31 R CA -0.837 55.258 56.100 -0.009 0.000 1.121 31 R CB 0.297 30.594 30.300 -0.004 0.000 1.408 31 R HN 0.637 nan 8.270 nan 0.000 0.559 32 D N 0.701 121.109 120.400 0.013 0.000 2.178 32 D HA -0.112 4.527 4.640 -0.000 0.000 0.202 32 D C -0.060 176.263 176.300 0.039 0.000 0.974 32 D CA 1.579 55.593 54.000 0.022 0.000 0.841 32 D CB 0.285 41.099 40.800 0.023 0.000 0.953 32 D HN 0.325 nan 8.370 nan 0.000 0.478 33 Q N 0.570 120.400 119.800 0.050 0.000 2.325 33 Q HA 0.314 4.654 4.340 -0.000 0.000 0.270 33 Q C -0.681 175.376 176.000 0.095 0.000 1.020 33 Q CA -0.490 55.363 55.803 0.083 0.000 0.785 33 Q CB 2.401 31.197 28.738 0.095 0.000 1.259 33 Q HN -0.047 nan 8.270 nan 0.000 0.452 34 E N 2.279 122.556 120.200 0.128 0.000 2.288 34 E HA 0.469 4.818 4.350 -0.000 0.000 0.268 34 E C -0.653 176.107 176.600 0.266 0.000 0.885 34 E CA -0.787 55.698 56.400 0.143 0.000 0.767 34 E CB 2.311 32.054 29.700 0.072 0.000 1.220 34 E HN 0.546 nan 8.360 nan 0.000 0.427 35 I N 2.086 122.828 120.570 0.287 0.000 2.291 35 I HA 0.278 4.448 4.170 -0.000 0.000 0.290 35 I C 0.268 176.688 176.117 0.505 0.000 1.050 35 I CA -0.340 61.167 61.300 0.346 0.000 1.245 35 I CB 0.681 38.793 38.000 0.186 0.000 1.405 35 I HN 0.270 nan 8.210 nan 0.000 0.478 36 W N 5.712 127.109 121.300 0.162 0.000 3.778 36 W HA 0.181 4.840 4.660 -0.001 0.000 0.514 36 W C 0.491 177.066 176.519 0.093 0.000 1.349 36 W CA -0.478 56.938 57.345 0.118 0.000 0.858 36 W CB 1.200 30.729 29.460 0.114 0.000 2.586 36 W HN 0.492 nan 8.180 nan 0.000 0.675 37 N N 1.262 119.638 118.700 -0.540 0.000 2.235 37 N HA 0.040 4.780 4.740 -0.000 0.000 0.209 37 N C -0.136 175.350 175.510 -0.040 0.000 1.122 37 N CA -0.065 52.731 53.050 -0.423 0.000 0.845 37 N CB -0.072 38.044 38.487 -0.617 0.000 1.004 37 N HN 0.198 nan 8.380 nan 0.000 0.499 38 R N 0.759 121.296 120.500 0.061 0.000 2.666 38 R HA 0.292 4.632 4.340 -0.000 0.000 0.275 38 R C 0.043 176.376 176.300 0.055 0.000 1.266 38 R CA -0.386 55.786 56.100 0.121 0.000 1.401 38 R CB -0.032 30.336 30.300 0.113 0.000 1.145 38 R HN -0.058 nan 8.270 nan 0.000 0.581 39 L N 1.992 123.222 121.223 0.012 0.000 2.141 39 L HA 0.124 4.464 4.340 -0.000 0.000 0.209 39 L C 0.798 177.588 176.870 -0.133 0.000 1.094 39 L CA 1.507 56.270 54.840 -0.129 0.000 0.763 39 L CB -0.132 41.815 42.059 -0.185 0.000 0.908 39 L HN 0.585 nan 8.230 nan 0.000 0.437 40 A N -0.843 122.022 122.820 0.075 0.000 2.343 40 A HA 0.508 4.828 4.320 -0.000 0.000 0.308 40 A C -0.215 177.467 177.584 0.163 0.000 1.092 40 A CA -0.691 51.449 52.037 0.171 0.000 0.751 40 A CB 0.648 19.753 19.000 0.175 0.000 1.203 40 A HN 0.016 nan 8.150 nan 0.000 0.452 41 K N 2.716 123.209 120.400 0.154 0.000 2.295 41 K HA 0.224 4.544 4.320 -0.000 0.000 0.270 41 K C -1.703 175.044 176.600 0.245 0.000 1.011 41 K CA -1.543 54.831 56.287 0.146 0.000 0.953 41 K CB 0.740 33.297 32.500 0.094 0.000 0.956 41 K HN 0.318 nan 8.250 nan 0.000 0.477 42 P HA -0.240 nan 4.420 nan 0.000 0.219 42 P C -0.134 177.163 177.300 -0.006 0.000 1.151 42 P CA 1.642 64.771 63.100 0.047 0.000 0.850 42 P CB 0.068 31.767 31.700 -0.002 0.000 0.784 43 D N -2.791 117.653 120.400 0.072 0.000 2.388 43 D HA 0.278 4.917 4.640 -0.000 0.000 0.221 43 D C 0.226 176.594 176.300 0.112 0.000 1.133 43 D CA -0.447 53.584 54.000 0.052 0.000 0.831 43 D CB -0.174 40.642 40.800 0.027 0.000 0.962 43 D HN 0.014 nan 8.370 nan 0.000 0.502 44 A N 1.667 124.624 122.820 0.229 0.000 2.340 44 A HA 0.481 4.801 4.320 -0.000 0.000 0.268 44 A C -2.117 175.574 177.584 0.178 0.000 1.100 44 A CA -1.429 50.716 52.037 0.180 0.000 0.803 44 A CB 0.221 19.323 19.000 0.170 0.000 1.043 44 A HN 0.159 nan 8.150 nan 0.000 0.488 45 P HA 0.425 nan 4.420 nan 0.000 0.267 45 P C 0.356 177.611 177.300 -0.076 0.000 1.209 45 P CA 1.137 64.229 63.100 -0.013 0.000 0.763 45 P CB 0.652 32.316 31.700 -0.060 0.000 0.816 46 G N 1.911 110.695 108.800 -0.026 0.000 2.343 46 G HA2 -0.068 3.892 3.960 -0.000 0.000 0.465 46 G HA3 -0.068 3.892 3.960 -0.000 0.000 0.465 46 G C -1.463 173.436 174.900 -0.002 0.000 1.282 46 G CA -0.843 44.205 45.100 -0.088 0.000 0.996 46 G HN 0.596 nan 8.290 nan 0.000 0.521 47 E N 0.428 120.593 120.200 -0.058 0.000 2.180 47 E HA 0.257 4.607 4.350 -0.000 0.000 0.283 47 E C 0.019 176.645 176.600 0.043 0.000 1.061 47 E CA -0.422 55.985 56.400 0.013 0.000 0.861 47 E CB 0.052 29.730 29.700 -0.037 0.000 1.056 47 E HN 0.479 nan 8.360 nan 0.000 0.407 48 H N 5.180 124.244 119.070 -0.011 0.000 2.683 48 H HA 0.236 4.792 4.556 -0.000 0.000 0.339 48 H C 0.383 175.742 175.328 0.051 0.000 1.081 48 H CA -0.057 56.008 56.048 0.028 0.000 1.432 48 H CB 0.664 30.455 29.762 0.049 0.000 1.462 48 H HN 0.464 nan 8.280 nan 0.000 0.557 49 I N 0.523 121.169 120.570 0.127 0.000 2.934 49 I HA 0.379 4.549 4.170 -0.000 0.000 0.306 49 I C -1.361 174.843 176.117 0.145 0.000 1.110 49 I CA -1.417 59.979 61.300 0.159 0.000 1.019 49 I CB 2.281 40.430 38.000 0.249 0.000 1.227 49 I HN 0.240 nan 8.210 nan 0.000 0.434 50 L N 4.550 125.845 121.223 0.121 0.000 2.317 50 L HA 0.666 5.005 4.340 -0.000 0.000 0.281 50 L C -1.452 175.462 176.870 0.072 0.000 1.024 50 L CA -0.322 54.534 54.840 0.027 0.000 0.810 50 L CB 1.493 43.555 42.059 0.005 0.000 1.240 50 L HN 0.627 nan 8.230 nan 0.000 0.427 51 L N 6.586 127.823 121.223 0.022 0.000 2.333 51 L HA 0.634 4.974 4.340 -0.000 0.000 0.280 51 L C -0.923 175.854 176.870 -0.156 0.000 1.004 51 L CA -0.749 54.147 54.840 0.093 0.000 0.820 51 L CB 1.677 43.905 42.059 0.281 0.000 1.247 51 L HN 0.531 nan 8.230 nan 0.000 0.416 52 L N 0.893 121.907 121.223 -0.349 0.000 2.376 52 L HA 1.086 5.425 4.340 -0.000 0.000 0.258 52 L C -0.399 175.800 176.870 -1.119 0.000 1.013 52 L CA -0.609 53.752 54.840 -0.798 0.000 0.822 52 L CB 1.118 42.921 42.059 -0.427 0.000 1.388 52 L HN 0.608 nan 8.230 nan 0.000 0.413 53 G N 0.425 108.216 108.800 -1.682 0.000 2.523 53 G HA2 0.515 4.475 3.960 -0.000 0.000 0.291 53 G HA3 0.515 4.475 3.960 -0.000 0.000 0.291 53 G C -1.869 172.582 174.900 -0.748 0.000 1.450 53 G CA -0.549 44.031 45.100 -0.867 0.000 0.790 53 G HN 0.707 nan 8.290 nan 0.000 0.496 54 Q N -1.420 118.231 119.800 -0.248 0.000 2.333 54 Q HA 0.763 5.103 4.340 -0.000 0.000 0.266 54 Q C -1.032 174.916 176.000 -0.088 0.000 1.053 54 Q CA -1.029 54.669 55.803 -0.175 0.000 0.890 54 Q CB 2.882 31.470 28.738 -0.252 0.000 1.337 54 Q HN 0.348 nan 8.270 nan 0.000 0.474 55 V N 1.358 121.119 119.914 -0.254 0.000 2.569 55 V HA 0.353 4.473 4.120 -0.000 0.000 0.301 55 V C -1.549 174.307 176.094 -0.396 0.000 1.044 55 V CA -0.778 61.423 62.300 -0.164 0.000 0.874 55 V CB 0.932 32.767 31.823 0.020 0.000 1.002 55 V HN 0.622 nan 8.190 nan 0.000 0.424 56 Y N 2.680 123.001 120.300 0.035 0.000 2.420 56 Y HA 0.561 5.111 4.550 -0.001 0.000 0.334 56 Y C 0.592 176.499 175.900 0.012 0.000 1.094 56 Y CA -0.603 57.506 58.100 0.016 0.000 1.126 56 Y CB 1.578 40.031 38.460 -0.010 0.000 1.217 56 Y HN 0.847 nan 8.280 nan 0.000 0.462 57 D N -0.203 120.284 120.400 0.145 0.000 2.530 57 D HA 0.238 4.877 4.640 -0.000 0.000 0.282 57 D C 1.265 177.597 176.300 0.053 0.000 1.204 57 D CA -0.417 53.631 54.000 0.079 0.000 1.093 57 D CB 0.017 40.848 40.800 0.052 0.000 1.154 57 D HN 0.603 nan 8.370 nan 0.000 0.593 58 G N -1.556 107.247 108.800 0.006 0.000 2.712 58 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.212 58 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.212 58 G C 0.823 175.673 174.900 -0.084 0.000 1.142 58 G CA -0.088 44.999 45.100 -0.022 0.000 0.789 58 G HN 0.355 nan 8.290 nan 0.000 0.535 59 N N 0.462 119.064 118.700 -0.162 0.000 2.270 59 N HA 0.136 4.876 4.740 -0.000 0.000 0.198 59 N C 1.641 176.856 175.510 -0.493 0.000 1.117 59 N CA 0.731 53.590 53.050 -0.320 0.000 0.845 59 N CB 0.561 38.804 38.487 -0.406 0.000 0.980 59 N HN 0.348 nan 8.380 nan 0.000 0.486 60 G N 0.258 108.903 108.800 -0.258 0.000 2.157 60 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.248 60 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.248 60 G C -0.247 174.710 174.900 0.095 0.000 0.979 60 G CA -0.036 44.981 45.100 -0.138 0.000 0.650 60 G HN 0.555 nan 8.290 nan 0.000 0.529 61 H N -0.592 118.590 119.070 0.187 0.000 2.481 61 H HA 0.577 5.133 4.556 -0.001 0.000 0.339 61 H C 0.821 176.198 175.328 0.081 0.000 1.131 61 H CA -1.087 55.039 56.048 0.131 0.000 1.301 61 H CB 1.233 31.026 29.762 0.052 0.000 1.476 61 H HN 0.134 nan 8.280 nan 0.000 0.529 62 L N 2.933 124.217 121.223 0.101 0.000 2.455 62 L HA 0.039 4.379 4.340 -0.000 0.000 0.272 62 L C -0.293 176.507 176.870 -0.118 0.000 1.174 62 L CA -0.329 54.425 54.840 -0.144 0.000 0.869 62 L CB 0.538 42.502 42.059 -0.157 0.000 1.130 62 L HN 0.355 nan 8.230 nan 0.000 0.474 63 V N 5.409 125.237 119.914 -0.144 0.000 2.406 63 V HA 0.202 4.322 4.120 -0.000 0.000 0.272 63 V C 0.955 176.994 176.094 -0.093 0.000 1.043 63 V CA -0.227 62.025 62.300 -0.080 0.000 0.915 63 V CB 1.166 32.972 31.823 -0.028 0.000 0.988 63 V HN 0.723 nan 8.190 nan 0.000 0.466 64 R N 2.244 122.648 120.500 -0.160 0.000 2.393 64 R HA 0.139 4.479 4.340 -0.000 0.000 0.244 64 R C -0.087 176.243 176.300 0.050 0.000 0.920 64 R CA 0.209 56.197 56.100 -0.188 0.000 1.076 64 R CB 0.278 30.187 30.300 -0.652 0.000 1.119 64 R HN 0.892 nan 8.270 nan 0.000 0.524 65 D N -0.723 119.753 120.400 0.126 0.000 2.740 65 D HA -0.012 4.628 4.640 -0.000 0.000 0.301 65 D C -0.238 176.211 176.300 0.248 0.000 1.408 65 D CA -0.414 53.741 54.000 0.260 0.000 0.808 65 D CB 0.070 40.983 40.800 0.188 0.000 1.128 65 D HN -0.067 nan 8.370 nan 0.000 0.465 66 S N -0.250 115.614 115.700 0.273 0.000 2.586 66 S HA 0.622 5.092 4.470 -0.000 0.000 0.274 66 S C -0.426 174.424 174.600 0.416 0.000 1.281 66 S CA -0.901 57.459 58.200 0.268 0.000 1.035 66 S CB 1.129 64.419 63.200 0.150 0.000 0.962 66 S HN 0.221 nan 8.310 nan 0.000 0.512 67 F N 2.687 122.785 119.950 0.247 0.000 2.467 67 F HA 0.734 5.260 4.527 -0.001 0.000 0.336 67 F C -1.727 174.186 175.800 0.189 0.000 1.123 67 F CA -1.345 56.806 58.000 0.252 0.000 0.964 67 F CB 0.903 40.045 39.000 0.236 0.000 1.136 67 F HN 0.516 nan 8.300 nan 0.000 0.447 68 L N 5.200 125.974 121.223 -0.749 0.000 2.346 68 L HA 0.530 4.870 4.340 -0.000 0.000 0.274 68 L C -0.740 175.696 176.870 -0.722 0.000 1.007 68 L CA -0.521 53.965 54.840 -0.589 0.000 0.818 68 L CB 2.116 43.790 42.059 -0.640 0.000 1.284 68 L HN 0.562 nan 8.230 nan 0.000 0.424 69 E N 1.574 121.557 120.200 -0.363 0.000 2.222 69 E HA 0.695 5.045 4.350 -0.000 0.000 0.267 69 E C -1.232 175.267 176.600 -0.169 0.000 0.884 69 E CA -0.828 55.397 56.400 -0.291 0.000 0.764 69 E CB 2.923 32.665 29.700 0.070 0.000 1.169 69 E HN 0.409 nan 8.360 nan 0.000 0.413 70 V N -0.364 119.383 119.914 -0.278 0.000 2.864 70 V HA 0.677 4.797 4.120 -0.000 0.000 0.314 70 V C -1.076 175.106 176.094 0.147 0.000 1.073 70 V CA -0.865 61.397 62.300 -0.065 0.000 0.956 70 V CB 2.229 33.966 31.823 -0.143 0.000 1.023 70 V HN 0.841 nan 8.190 nan 0.000 0.435 71 W N 5.429 126.770 121.300 0.068 0.000 3.036 71 W HA 0.643 5.303 4.660 0.000 0.000 0.337 71 W C -1.649 175.022 176.519 0.253 0.000 1.055 71 W CA -0.448 57.030 57.345 0.221 0.000 1.248 71 W CB 2.030 31.668 29.460 0.296 0.000 1.335 71 W HN 1.034 nan 8.180 nan 0.000 0.446 72 Q N 3.910 123.652 119.800 -0.097 0.000 2.456 72 Q HA 0.774 5.114 4.340 -0.000 0.000 0.284 72 Q C -1.246 174.336 176.000 -0.698 0.000 1.061 72 Q CA -0.957 54.682 55.803 -0.272 0.000 0.799 72 Q CB 2.171 30.826 28.738 -0.138 0.000 1.445 72 Q HN 0.399 nan 8.270 nan 0.000 0.411 73 A N 1.566 123.738 122.820 -1.081 0.000 2.386 73 A HA 0.370 4.689 4.320 -0.000 0.000 0.248 73 A C -0.251 176.990 177.584 -0.573 0.000 1.082 73 A CA 0.064 51.451 52.037 -1.083 0.000 0.789 73 A CB -0.095 18.299 19.000 -1.010 0.000 1.025 73 A HN 0.866 nan 8.150 nan 0.000 0.490 74 D N 0.828 120.907 120.400 -0.536 0.000 2.356 74 D HA 0.344 4.984 4.640 -0.000 0.000 0.258 74 D C 1.259 177.199 176.300 -0.600 0.000 1.279 74 D CA 0.227 53.704 54.000 -0.871 0.000 1.016 74 D CB 0.025 40.370 40.800 -0.759 0.000 1.107 74 D HN 0.478 nan 8.370 nan 0.000 0.544 75 A N -0.324 122.150 122.820 -0.577 0.000 1.978 75 A HA -0.223 4.097 4.320 -0.000 0.000 0.220 75 A C 1.521 178.938 177.584 -0.278 0.000 1.170 75 A CA 1.411 53.223 52.037 -0.375 0.000 0.636 75 A CB -0.771 18.046 19.000 -0.305 0.000 0.810 75 A HN 0.575 nan 8.150 nan 0.000 0.448 76 N N -0.548 117.998 118.700 -0.256 0.000 2.314 76 N HA 0.192 4.932 4.740 -0.000 0.000 0.200 76 N C 0.939 176.338 175.510 -0.185 0.000 1.135 76 N CA 0.860 53.800 53.050 -0.182 0.000 0.835 76 N CB 0.206 38.611 38.487 -0.135 0.000 0.989 76 N HN 0.641 nan 8.380 nan 0.000 0.478 77 G N 1.071 109.718 108.800 -0.255 0.000 2.198 77 G HA2 -0.269 3.690 3.960 -0.000 0.000 0.257 77 G HA3 -0.269 3.690 3.960 -0.000 0.000 0.257 77 G C -0.412 174.332 174.900 -0.259 0.000 1.042 77 G CA -0.016 44.923 45.100 -0.268 0.000 0.791 77 G HN 0.427 nan 8.290 nan 0.000 0.502 78 E N -1.120 118.911 120.200 -0.282 0.000 2.212 78 E HA 0.480 4.829 4.350 -0.000 0.000 0.268 78 E C -0.823 175.591 176.600 -0.311 0.000 0.902 78 E CA -1.024 55.252 56.400 -0.207 0.000 0.779 78 E CB 1.334 30.978 29.700 -0.093 0.000 1.172 78 E HN 0.263 nan 8.360 nan 0.000 0.409 79 Y N 2.120 122.347 120.300 -0.121 0.000 2.539 79 Y HA 0.023 4.572 4.550 -0.000 0.000 0.352 79 Y C 0.334 176.203 175.900 -0.051 0.000 1.004 79 Y CA -0.371 57.597 58.100 -0.220 0.000 1.278 79 Y CB 0.618 38.987 38.460 -0.152 0.000 1.136 79 Y HN 0.181 nan 8.280 nan 0.000 0.528 80 Q N 4.150 123.982 119.800 0.053 0.000 2.402 80 Q HA 0.009 4.349 4.340 -0.000 0.000 0.238 80 Q C 0.448 176.615 176.000 0.278 0.000 1.126 80 Q CA -0.093 55.798 55.803 0.147 0.000 0.904 80 Q CB 0.601 29.428 28.738 0.148 0.000 1.357 80 Q HN 0.793 nan 8.270 nan 0.000 0.491 81 D N 0.531 121.138 120.400 0.345 0.000 2.249 81 D HA -0.055 4.585 4.640 -0.000 0.000 0.205 81 D C 0.322 176.804 176.300 0.302 0.000 0.962 81 D CA 0.128 54.400 54.000 0.453 0.000 0.860 81 D CB 0.076 41.116 40.800 0.399 0.000 0.955 81 D HN 0.294 nan 8.370 nan 0.000 0.505 82 A N 0.774 123.716 122.820 0.203 0.000 2.639 82 A HA 0.128 4.447 4.320 -0.000 0.000 0.295 82 A C -0.563 177.123 177.584 0.170 0.000 1.443 82 A CA -0.397 51.736 52.037 0.160 0.000 1.117 82 A CB -1.394 17.669 19.000 0.104 0.000 1.098 82 A HN 0.285 nan 8.150 nan 0.000 0.552 83 Y N 3.171 123.530 120.300 0.097 0.000 2.511 83 Y HA 0.268 4.818 4.550 -0.000 0.000 0.332 83 Y C 0.395 176.337 175.900 0.071 0.000 1.177 83 Y CA 1.067 59.225 58.100 0.097 0.000 1.422 83 Y CB 0.417 38.935 38.460 0.096 0.000 1.271 83 Y HN 0.726 nan 8.280 nan 0.000 0.550 84 N N 5.416 123.848 118.700 -0.447 0.000 2.718 84 N HA 0.053 4.793 4.740 -0.000 0.000 0.260 84 N C -0.428 174.914 175.510 -0.281 0.000 1.089 84 N CA -0.441 52.502 53.050 -0.179 0.000 1.021 84 N CB 0.824 39.270 38.487 -0.069 0.000 1.618 84 N HN 0.834 nan 8.380 nan 0.000 0.554 85 L N 1.877 123.020 121.223 -0.134 0.000 2.450 85 L HA -0.035 4.304 4.340 -0.000 0.000 0.224 85 L C 1.705 178.541 176.870 -0.058 0.000 1.149 85 L CA 0.976 55.765 54.840 -0.084 0.000 0.816 85 L CB 0.038 42.117 42.059 0.034 0.000 0.932 85 L HN 0.615 nan 8.230 nan 0.000 0.449 86 E N -0.236 119.934 120.200 -0.050 0.000 2.152 86 E HA -0.065 4.285 4.350 -0.000 0.000 0.192 86 E C 0.424 177.006 176.600 -0.029 0.000 0.983 86 E CA -0.041 56.344 56.400 -0.025 0.000 0.818 86 E CB 0.209 29.904 29.700 -0.008 0.000 0.758 86 E HN 0.445 nan 8.360 nan 0.000 0.467 87 N N 0.266 118.930 118.700 -0.060 0.000 2.395 87 N HA -0.057 4.683 4.740 -0.000 0.000 0.246 87 N C 0.414 175.912 175.510 -0.019 0.000 1.246 87 N CA 0.393 53.418 53.050 -0.042 0.000 0.879 87 N CB 0.904 39.341 38.487 -0.083 0.000 1.098 87 N HN 0.067 nan 8.380 nan 0.000 0.444 88 A N 1.346 124.188 122.820 0.036 0.000 1.968 88 A HA 0.009 4.329 4.320 -0.000 0.000 0.217 88 A C 0.351 178.022 177.584 0.144 0.000 1.169 88 A CA 0.947 53.033 52.037 0.081 0.000 0.638 88 A CB -0.146 18.910 19.000 0.093 0.000 0.812 88 A HN 0.577 nan 8.150 nan 0.000 0.446 89 F N -0.026 119.898 119.950 -0.043 0.000 2.561 89 F HA 0.507 5.034 4.527 -0.000 0.000 0.313 89 F C -1.425 174.338 175.800 -0.062 0.000 1.126 89 F CA -1.368 56.597 58.000 -0.058 0.000 0.918 89 F CB 1.422 40.375 39.000 -0.078 0.000 1.199 89 F HN -0.073 nan 8.300 nan 0.000 0.444 90 N N 3.375 121.525 118.700 -0.917 0.000 2.372 90 N HA 0.192 4.932 4.740 -0.000 0.000 0.291 90 N C 0.119 175.094 175.510 -0.891 0.000 1.024 90 N CA -0.265 52.406 53.050 -0.632 0.000 0.873 90 N CB 2.132 40.378 38.487 -0.402 0.000 1.206 90 N HN 0.611 nan 8.380 nan 0.000 0.486 91 S N 0.946 116.440 115.700 -0.343 0.000 2.515 91 S HA 0.021 4.491 4.470 -0.000 0.000 0.231 91 S C 0.172 174.862 174.600 0.150 0.000 0.987 91 S CA 0.556 58.622 58.200 -0.222 0.000 0.936 91 S CB -0.141 62.816 63.200 -0.405 0.000 0.766 91 S HN 0.504 nan 8.310 nan 0.000 0.528 92 F N 0.730 120.849 119.950 0.282 0.000 2.495 92 F HA 0.680 5.207 4.527 -0.000 0.000 0.327 92 F C 0.245 176.189 175.800 0.239 0.000 1.103 92 F CA -0.505 57.744 58.000 0.414 0.000 0.949 92 F CB 1.281 40.570 39.000 0.481 0.000 1.142 92 F HN -0.017 nan 8.300 nan 0.000 0.457 93 G N 4.943 113.333 108.800 -0.684 0.000 2.687 93 G HA2 0.726 4.686 3.960 -0.000 0.000 0.291 93 G HA3 0.726 4.686 3.960 -0.000 0.000 0.291 93 G C -1.898 172.580 174.900 -0.704 0.000 1.420 93 G CA -1.153 43.656 45.100 -0.485 0.000 0.796 93 G HN 0.656 nan 8.290 nan 0.000 0.485 94 R N -0.870 119.352 120.500 -0.462 0.000 2.740 94 R HA 0.814 5.154 4.340 -0.000 0.000 0.273 94 R C -1.447 174.389 176.300 -0.772 0.000 0.998 94 R CA -0.792 55.016 56.100 -0.486 0.000 0.900 94 R CB 1.954 32.207 30.300 -0.079 0.000 1.223 94 R HN 0.676 nan 8.270 nan 0.000 0.466 95 T N -0.603 113.502 114.554 -0.749 0.000 2.821 95 T HA 0.754 5.103 4.350 -0.000 0.000 0.306 95 T C -1.808 172.730 174.700 -0.269 0.000 1.313 95 T CA -0.371 61.258 62.100 -0.786 0.000 1.012 95 T CB 1.976 70.555 68.868 -0.481 0.000 1.298 95 T HN 0.779 nan 8.240 nan 0.000 0.502 96 A N 1.414 124.267 122.820 0.056 0.000 2.556 96 A HA 0.845 5.165 4.320 -0.000 0.000 0.294 96 A C -0.094 177.656 177.584 0.276 0.000 1.091 96 A CA -0.539 51.641 52.037 0.238 0.000 0.704 96 A CB 1.508 20.689 19.000 0.301 0.000 1.300 96 A HN 1.140 nan 8.150 nan 0.000 0.406 97 T N -0.514 114.214 114.554 0.292 0.000 2.829 97 T HA 0.713 5.063 4.350 -0.000 0.000 0.282 97 T C 0.297 175.145 174.700 0.246 0.000 0.990 97 T CA 0.263 62.519 62.100 0.260 0.000 1.028 97 T CB 1.123 70.128 68.868 0.228 0.000 0.951 97 T HN 1.493 nan 8.240 nan 0.000 0.460 98 T N -0.177 114.505 114.554 0.213 0.000 2.676 98 T HA 0.533 4.883 4.350 -0.000 0.000 0.269 98 T C 0.616 175.484 174.700 0.280 0.000 0.952 98 T CA -1.001 61.287 62.100 0.314 0.000 1.040 98 T CB 0.485 69.509 68.868 0.260 0.000 1.352 98 T HN 0.387 nan 8.240 nan 0.000 0.554 99 F N 0.991 121.018 119.950 0.128 0.000 2.163 99 F HA 0.010 4.536 4.527 -0.001 0.000 0.297 99 F C 2.419 178.263 175.800 0.073 0.000 1.094 99 F CA 1.056 59.111 58.000 0.093 0.000 1.290 99 F CB -0.136 38.917 39.000 0.089 0.000 1.017 99 F HN 0.507 nan 8.300 nan 0.000 0.483 100 D N 0.351 120.918 120.400 0.279 0.000 2.097 100 D HA -0.065 4.575 4.640 -0.000 0.000 0.195 100 D C 0.844 177.217 176.300 0.122 0.000 0.989 100 D CA 1.274 55.376 54.000 0.169 0.000 0.827 100 D CB -0.296 40.592 40.800 0.145 0.000 0.966 100 D HN 0.141 nan 8.370 nan 0.000 0.456 101 A N 0.145 123.042 122.820 0.128 0.000 2.431 101 A HA 0.553 4.873 4.320 -0.000 0.000 0.318 101 A C 1.093 178.731 177.584 0.089 0.000 1.330 101 A CA -0.271 51.826 52.037 0.101 0.000 0.804 101 A CB 1.226 20.303 19.000 0.127 0.000 1.135 101 A HN 0.107 nan 8.150 nan 0.000 0.483 102 G N 0.876 109.697 108.800 0.034 0.000 2.744 102 G HA2 0.116 4.075 3.960 -0.000 0.000 0.211 102 G HA3 0.116 4.075 3.960 -0.000 0.000 0.211 102 G C 0.428 175.322 174.900 -0.011 0.000 1.143 102 G CA 0.400 45.493 45.100 -0.011 0.000 0.788 102 G HN 0.654 nan 8.290 nan 0.000 0.534 103 E N 0.584 120.780 120.200 -0.007 0.000 2.171 103 E HA 0.384 4.733 4.350 -0.000 0.000 0.271 103 E C -0.150 176.445 176.600 -0.008 0.000 0.916 103 E CA -1.252 55.091 56.400 -0.096 0.000 0.774 103 E CB 1.091 30.714 29.700 -0.128 0.000 1.128 103 E HN 0.349 nan 8.360 nan 0.000 0.403 104 W N 2.841 124.143 121.300 0.003 0.000 2.436 104 W HA 0.611 5.271 4.660 -0.000 0.000 0.347 104 W C -0.761 175.741 176.519 -0.028 0.000 1.136 104 W CA -0.818 56.523 57.345 -0.007 0.000 1.286 104 W CB 0.629 30.073 29.460 -0.027 0.000 1.253 104 W HN 0.501 nan 8.180 nan 0.000 0.617 105 T N -0.077 114.648 114.554 0.285 0.000 2.916 105 T HA 0.668 5.017 4.350 -0.000 0.000 0.305 105 T C -1.738 173.021 174.700 0.097 0.000 1.119 105 T CA -0.809 61.345 62.100 0.091 0.000 1.008 105 T CB 2.190 71.038 68.868 -0.034 0.000 1.129 105 T HN 0.452 nan 8.240 nan 0.000 0.480 106 L N 2.065 123.279 121.223 -0.015 0.000 2.431 106 L HA 0.538 4.877 4.340 -0.000 0.000 0.266 106 L C -1.169 175.535 176.870 -0.278 0.000 0.978 106 L CA -0.485 54.313 54.840 -0.070 0.000 0.822 106 L CB 2.035 44.151 42.059 0.096 0.000 1.310 106 L HN 0.832 nan 8.230 nan 0.000 0.409 107 H N 2.945 122.049 119.070 0.057 0.000 2.595 107 H HA 0.573 5.129 4.556 -0.000 0.000 0.313 107 H C -0.537 174.827 175.328 0.060 0.000 1.023 107 H CA -0.230 55.863 56.048 0.074 0.000 1.218 107 H CB 1.958 31.767 29.762 0.079 0.000 1.403 107 H HN 0.617 nan 8.280 nan 0.000 0.477 108 T N 1.613 116.237 114.554 0.117 0.000 2.587 108 T HA 0.483 4.833 4.350 -0.000 0.000 0.282 108 T C -1.097 173.580 174.700 -0.039 0.000 1.018 108 T CA -0.383 61.777 62.100 0.099 0.000 1.120 108 T CB 1.072 70.010 68.868 0.115 0.000 1.538 108 T HN 0.360 nan 8.240 nan 0.000 0.480 109 V N 0.396 120.265 119.914 -0.075 0.000 2.735 109 V HA 0.719 4.839 4.120 -0.000 0.000 0.310 109 V C -0.246 175.729 176.094 -0.200 0.000 1.061 109 V CA -1.149 61.009 62.300 -0.236 0.000 0.913 109 V CB 1.474 33.041 31.823 -0.426 0.000 1.005 109 V HN 0.973 nan 8.190 nan 0.000 0.428 110 K N 4.766 125.027 120.400 -0.231 0.000 2.491 110 K HA 0.223 4.542 4.320 -0.000 0.000 0.279 110 K C -2.185 174.204 176.600 -0.352 0.000 1.026 110 K CA -0.915 55.150 56.287 -0.371 0.000 1.070 110 K CB 0.544 32.764 32.500 -0.468 0.000 0.887 110 K HN 0.710 nan 8.250 nan 0.000 0.481 111 P HA 0.088 nan 4.420 nan 0.000 0.274 111 P C -0.244 176.872 177.300 -0.306 0.000 1.231 111 P CA -0.412 62.486 63.100 -0.337 0.000 0.790 111 P CB 1.096 32.602 31.700 -0.323 0.000 0.951 112 G N 0.830 109.444 108.800 -0.310 0.000 2.547 112 G HA2 0.364 4.323 3.960 -0.000 0.000 0.291 112 G HA3 0.364 4.323 3.960 -0.000 0.000 0.291 112 G C -0.562 174.221 174.900 -0.195 0.000 1.211 112 G CA -0.597 44.363 45.100 -0.233 0.000 0.950 112 G HN 0.368 nan 8.290 nan 0.000 0.504 113 V N 0.354 120.195 119.914 -0.121 0.000 2.530 113 V HA 0.367 4.487 4.120 -0.000 0.000 0.282 113 V C 0.685 176.752 176.094 -0.045 0.000 1.048 113 V CA -0.227 62.038 62.300 -0.058 0.000 0.997 113 V CB 0.873 32.682 31.823 -0.022 0.000 0.987 113 V HN 0.686 nan 8.190 nan 0.000 0.477 114 V N 3.568 123.489 119.914 0.012 0.000 3.019 114 V HA 0.746 4.866 4.120 -0.000 0.000 0.317 114 V C -0.240 175.900 176.094 0.076 0.000 1.094 114 V CA -1.097 61.230 62.300 0.046 0.000 1.000 114 V CB 2.226 34.120 31.823 0.119 0.000 1.060 114 V HN 0.716 nan 8.190 nan 0.000 0.443 115 N N 2.242 120.979 118.700 0.061 0.000 2.476 115 N HA 0.386 5.126 4.740 -0.000 0.000 0.276 115 N C -0.282 175.255 175.510 0.045 0.000 1.204 115 N CA -0.445 52.635 53.050 0.049 0.000 0.974 115 N CB 0.793 39.298 38.487 0.029 0.000 1.204 115 N HN 1.023 nan 8.380 nan 0.000 0.543 116 N N -0.823 117.890 118.700 0.022 0.000 2.418 116 N HA 0.223 4.963 4.740 -0.000 0.000 0.283 116 N C 0.614 176.124 175.510 -0.000 0.000 1.267 116 N CA -0.299 52.751 53.050 -0.001 0.000 0.975 116 N CB -0.136 38.338 38.487 -0.022 0.000 1.167 116 N HN 0.442 nan 8.380 nan 0.000 0.581 117 A N -0.914 121.899 122.820 -0.012 0.000 2.019 117 A HA 0.109 4.429 4.320 -0.000 0.000 0.219 117 A C 1.851 179.434 177.584 -0.002 0.000 1.164 117 A CA 1.744 53.777 52.037 -0.008 0.000 0.644 117 A CB -1.201 17.789 19.000 -0.015 0.000 0.805 117 A HN 0.866 nan 8.150 nan 0.000 0.449 118 A N -1.846 120.972 122.820 -0.003 0.000 2.307 118 A HA 0.443 4.762 4.320 -0.000 0.000 0.218 118 A C 1.642 179.228 177.584 0.003 0.000 1.228 118 A CA 1.024 53.061 52.037 -0.000 0.000 0.857 118 A CB -0.882 18.117 19.000 -0.002 0.000 0.897 118 A HN 1.804 nan 8.150 nan 0.000 0.495 119 G N -1.479 107.325 108.800 0.006 0.000 2.159 119 G HA2 -0.198 3.761 3.960 -0.000 0.000 0.256 119 G HA3 -0.198 3.761 3.960 -0.000 0.000 0.256 119 G C 0.145 175.051 174.900 0.010 0.000 0.977 119 G CA 0.178 45.283 45.100 0.009 0.000 0.652 119 G HN 0.753 nan 8.290 nan 0.000 0.531 120 V N 3.038 122.957 119.914 0.009 0.000 2.465 120 V HA 0.474 4.593 4.120 -0.000 0.000 0.279 120 V C -1.271 174.834 176.094 0.018 0.000 1.045 120 V CA -1.424 60.882 62.300 0.010 0.000 0.938 120 V CB 1.607 33.433 31.823 0.006 0.000 0.986 120 V HN 0.230 nan 8.190 nan 0.000 0.467 121 P HA 0.194 nan 4.420 nan 0.000 0.271 121 P C -0.680 176.653 177.300 0.055 0.000 1.220 121 P CA -0.106 63.015 63.100 0.036 0.000 0.768 121 P CB 0.759 32.475 31.700 0.028 0.000 0.848 122 M N 2.146 121.797 119.600 0.086 0.000 2.444 122 M HA 0.500 4.979 4.480 -0.000 0.000 0.319 122 M C 0.755 177.172 176.300 0.196 0.000 1.183 122 M CA -0.810 54.564 55.300 0.124 0.000 1.032 122 M CB 1.606 34.267 32.600 0.101 0.000 1.569 122 M HN 0.335 nan 8.290 nan 0.000 0.468 123 A N 2.251 125.243 122.820 0.285 0.000 2.386 123 A HA 0.462 4.782 4.320 -0.000 0.000 0.248 123 A C -2.388 175.401 177.584 0.343 0.000 1.082 123 A CA -1.273 50.956 52.037 0.321 0.000 0.789 123 A CB -0.791 18.447 19.000 0.397 0.000 1.025 123 A HN 0.425 nan 8.150 nan 0.000 0.490 124 P HA 0.085 nan 4.420 nan 0.000 0.260 124 P C -0.606 176.743 177.300 0.082 0.000 1.172 124 P CA 1.097 64.261 63.100 0.107 0.000 0.760 124 P CB 0.103 31.848 31.700 0.076 0.000 0.773 125 H N 2.064 121.015 119.070 -0.198 0.000 2.977 125 H HA 0.590 5.146 4.556 -0.000 0.000 0.350 125 H C -1.097 174.062 175.328 -0.282 0.000 1.238 125 H CA -1.154 54.579 56.048 -0.524 0.000 1.124 125 H CB 1.073 30.228 29.762 -1.011 0.000 1.866 125 H HN 0.160 nan 8.280 nan 0.000 0.550 126 I N 1.826 122.223 120.570 -0.289 0.000 2.433 126 I HA 0.159 4.329 4.170 -0.000 0.000 0.292 126 I C -0.401 175.720 176.117 0.006 0.000 1.001 126 I CA -0.869 60.345 61.300 -0.142 0.000 1.119 126 I CB 1.693 39.607 38.000 -0.143 0.000 1.289 126 I HN 0.378 nan 8.210 nan 0.000 0.438 127 N N 7.450 126.248 118.700 0.163 0.000 2.422 127 N HA 0.458 5.198 4.740 -0.000 0.000 0.264 127 N C -0.712 174.938 175.510 0.234 0.000 1.063 127 N CA -0.051 53.155 53.050 0.259 0.000 0.959 127 N CB 1.754 40.466 38.487 0.376 0.000 1.087 127 N HN 0.426 nan 8.380 nan 0.000 0.483 128 I N 0.929 121.639 120.570 0.234 0.000 2.441 128 I HA 0.206 4.375 4.170 -0.000 0.000 0.295 128 I C 0.085 176.345 176.117 0.238 0.000 0.994 128 I CA -0.526 60.877 61.300 0.172 0.000 1.144 128 I CB 1.680 39.752 38.000 0.121 0.000 1.314 128 I HN 0.196 nan 8.210 nan 0.000 0.445 129 S N 6.123 121.916 115.700 0.154 0.000 2.498 129 S HA 0.562 5.032 4.470 -0.000 0.000 0.317 129 S C -0.803 173.727 174.600 -0.116 0.000 1.090 129 S CA -0.456 57.770 58.200 0.044 0.000 1.089 129 S CB 1.453 64.779 63.200 0.212 0.000 0.997 129 S HN 0.390 nan 8.310 nan 0.000 0.470 130 L N 4.554 125.595 121.223 -0.302 0.000 2.313 130 L HA 0.774 5.113 4.340 -0.000 0.000 0.283 130 L C -1.785 174.847 176.870 -0.397 0.000 1.013 130 L CA -0.152 54.559 54.840 -0.214 0.000 0.816 130 L CB 0.328 42.307 42.059 -0.133 0.000 1.236 130 L HN 0.488 nan 8.230 nan 0.000 0.419 131 F N 4.262 124.233 119.950 0.034 0.000 2.546 131 F HA 0.945 5.472 4.527 -0.001 0.000 0.320 131 F C 0.344 176.210 175.800 0.110 0.000 1.076 131 F CA 0.063 58.133 58.000 0.116 0.000 0.928 131 F CB 2.111 41.291 39.000 0.300 0.000 1.189 131 F HN 0.800 nan 8.300 nan 0.000 0.465 132 A N 1.607 124.565 122.820 0.229 0.000 2.456 132 A HA 0.594 4.914 4.320 -0.000 0.000 0.294 132 A C -1.243 176.374 177.584 0.055 0.000 1.057 132 A CA -1.189 50.928 52.037 0.133 0.000 0.623 132 A CB 1.073 20.125 19.000 0.087 0.000 1.338 132 A HN 0.859 nan 8.150 nan 0.000 0.464 133 R N 0.195 120.701 120.500 0.010 0.000 2.489 133 R HA 0.462 4.801 4.340 -0.000 0.000 0.287 133 R C 0.883 177.175 176.300 -0.013 0.000 1.053 133 R CA 1.059 57.145 56.100 -0.023 0.000 1.036 133 R CB 0.232 30.496 30.300 -0.060 0.000 0.966 133 R HN 2.548 nan 8.270 nan 0.000 0.432 134 G N 3.214 112.003 108.800 -0.019 0.000 2.213 134 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.236 134 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.236 134 G C 0.056 174.934 174.900 -0.037 0.000 0.991 134 G CA 0.054 45.140 45.100 -0.023 0.000 0.629 134 G HN 0.582 nan 8.290 nan 0.000 0.517 135 I N 2.087 122.635 120.570 -0.037 0.000 2.330 135 I HA 0.296 4.465 4.170 -0.000 0.000 0.286 135 I C 0.992 177.078 176.117 -0.052 0.000 1.025 135 I CA -0.929 60.326 61.300 -0.075 0.000 1.197 135 I CB 1.247 39.184 38.000 -0.105 0.000 1.358 135 I HN -0.042 nan 8.210 nan 0.000 0.467 136 N N 5.449 124.111 118.700 -0.064 0.000 2.216 136 N HA 0.068 4.808 4.740 -0.000 0.000 0.183 136 N C 0.275 175.763 175.510 -0.037 0.000 1.017 136 N CA 1.165 54.192 53.050 -0.039 0.000 0.861 136 N CB 0.655 39.116 38.487 -0.044 0.000 0.986 136 N HN 0.513 nan 8.380 nan 0.000 0.428 137 I N 1.386 121.894 120.570 -0.102 0.000 2.582 137 I HA 0.112 4.282 4.170 -0.000 0.000 0.292 137 I C -0.311 175.625 176.117 -0.302 0.000 1.066 137 I CA -0.890 60.331 61.300 -0.132 0.000 1.053 137 I CB 1.585 39.486 38.000 -0.165 0.000 1.241 137 I HN 0.114 nan 8.210 nan 0.000 0.421 138 H N 6.462 125.295 119.070 -0.394 0.000 2.836 138 H HA 0.214 4.769 4.556 -0.001 0.000 0.368 138 H C -1.284 173.609 175.328 -0.726 0.000 1.164 138 H CA -0.309 55.293 56.048 -0.743 0.000 1.425 138 H CB 0.553 29.416 29.762 -1.498 0.000 1.414 138 H HN 0.499 nan 8.280 nan 0.000 0.614 139 L N 3.000 123.795 121.223 -0.714 0.000 2.282 139 L HA 0.201 4.541 4.340 -0.000 0.000 0.288 139 L C 0.276 176.899 176.870 -0.412 0.000 1.033 139 L CA -0.572 53.859 54.840 -0.681 0.000 0.807 139 L CB 0.823 42.285 42.059 -0.995 0.000 1.209 139 L HN 0.555 nan 8.230 nan 0.000 0.423 140 H N 1.684 120.756 119.070 0.004 0.000 2.473 140 H HA 0.474 5.029 4.556 -0.001 0.000 0.327 140 H C -0.287 175.365 175.328 0.540 0.000 1.105 140 H CA -0.138 56.082 56.048 0.288 0.000 1.280 140 H CB 2.226 32.188 29.762 0.333 0.000 1.450 140 H HN 0.490 nan 8.280 nan 0.000 0.492 141 T N 2.107 117.068 114.554 0.679 0.000 2.762 141 T HA 0.485 4.835 4.350 -0.000 0.000 0.301 141 T C -0.873 174.177 174.700 0.583 0.000 1.299 141 T CA -0.782 61.691 62.100 0.622 0.000 1.005 141 T CB 1.843 70.958 68.868 0.412 0.000 1.377 141 T HN 0.601 nan 8.240 nan 0.000 0.504 142 R N 0.999 121.839 120.500 0.567 0.000 2.750 142 R HA 0.649 4.989 4.340 -0.000 0.000 0.281 142 R C -1.229 175.068 176.300 -0.004 0.000 0.972 142 R CA -0.883 55.378 56.100 0.269 0.000 0.912 142 R CB 2.050 32.503 30.300 0.255 0.000 1.187 142 R HN 0.538 nan 8.270 nan 0.000 0.464 143 L N 2.998 123.978 121.223 -0.404 0.000 2.298 143 L HA 0.476 4.816 4.340 -0.000 0.000 0.284 143 L C -1.488 174.891 176.870 -0.819 0.000 1.013 143 L CA -0.513 53.765 54.840 -0.937 0.000 0.824 143 L CB 0.532 41.912 42.059 -1.132 0.000 1.221 143 L HN 0.565 nan 8.230 nan 0.000 0.418 144 Y N 3.549 123.472 120.300 -0.628 0.000 2.568 144 Y HA 0.540 5.090 4.550 -0.001 0.000 0.327 144 Y C -0.543 174.876 175.900 -0.801 0.000 1.163 144 Y CA -0.264 57.520 58.100 -0.527 0.000 1.219 144 Y CB 1.662 40.018 38.460 -0.174 0.000 1.308 144 Y HN 0.373 nan 8.280 nan 0.000 0.503 145 F N 0.669 120.626 119.950 0.013 0.000 2.443 145 F HA 0.206 4.733 4.527 -0.000 0.000 0.335 145 F C 0.906 176.745 175.800 0.065 0.000 1.104 145 F CA -1.020 56.918 58.000 -0.103 0.000 1.013 145 F CB 1.124 39.957 39.000 -0.279 0.000 1.136 145 F HN 0.552 nan 8.300 nan 0.000 0.470 146 D N -0.202 120.381 120.400 0.306 0.000 2.264 146 D HA -0.194 4.446 4.640 -0.000 0.000 0.208 146 D C 0.939 177.370 176.300 0.218 0.000 0.966 146 D CA 1.133 55.272 54.000 0.232 0.000 0.864 146 D CB -0.523 40.395 40.800 0.197 0.000 0.933 146 D HN 0.561 nan 8.370 nan 0.000 0.499 147 D N -0.168 120.404 120.400 0.287 0.000 2.328 147 D HA -0.063 4.577 4.640 -0.000 0.000 0.221 147 D C 0.429 176.818 176.300 0.149 0.000 1.072 147 D CA 0.057 54.176 54.000 0.198 0.000 0.850 147 D CB -0.314 40.610 40.800 0.206 0.000 0.922 147 D HN 0.172 nan 8.370 nan 0.000 0.516 148 E N 0.307 120.612 120.200 0.175 0.000 2.651 148 E HA 0.312 4.662 4.350 -0.000 0.000 0.213 148 E C 1.055 177.721 176.600 0.110 0.000 1.028 148 E CA -0.277 56.203 56.400 0.132 0.000 1.183 148 E CB 0.961 30.759 29.700 0.164 0.000 1.188 148 E HN 0.308 nan 8.360 nan 0.000 0.444 149 A N 0.635 123.507 122.820 0.088 0.000 1.986 149 A HA -0.291 4.028 4.320 -0.000 0.000 0.220 149 A C 2.105 179.712 177.584 0.038 0.000 1.171 149 A CA 1.532 53.603 52.037 0.057 0.000 0.640 149 A CB -0.110 18.918 19.000 0.047 0.000 0.811 149 A HN 0.253 nan 8.150 nan 0.000 0.451 150 Q N -0.928 118.895 119.800 0.039 0.000 2.020 150 Q HA 0.037 4.377 4.340 -0.000 0.000 0.198 150 Q C 2.515 178.534 176.000 0.031 0.000 0.974 150 Q CA 1.279 57.099 55.803 0.027 0.000 0.829 150 Q CB -0.395 28.356 28.738 0.022 0.000 0.894 150 Q HN 0.649 nan 8.270 nan 0.000 0.433 151 A N 1.558 124.406 122.820 0.047 0.000 1.948 151 A HA -0.261 4.058 4.320 -0.000 0.000 0.220 151 A C 1.725 179.346 177.584 0.061 0.000 1.177 151 A CA 1.842 53.915 52.037 0.061 0.000 0.636 151 A CB -0.637 18.414 19.000 0.084 0.000 0.815 151 A HN 0.317 nan 8.150 nan 0.000 0.449 152 N N 0.494 119.226 118.700 0.054 0.000 2.166 152 N HA -0.082 4.657 4.740 -0.000 0.000 0.186 152 N C 1.796 177.275 175.510 -0.053 0.000 1.019 152 N CA 1.544 54.580 53.050 -0.023 0.000 0.856 152 N CB -0.660 37.800 38.487 -0.045 0.000 0.993 152 N HN 0.482 nan 8.380 nan 0.000 0.426 153 A N 1.024 123.832 122.820 -0.021 0.000 2.019 153 A HA -0.091 4.229 4.320 -0.000 0.000 0.219 153 A C 1.817 179.388 177.584 -0.021 0.000 1.164 153 A CA 1.298 53.321 52.037 -0.024 0.000 0.644 153 A CB -0.024 18.972 19.000 -0.007 0.000 0.805 153 A HN 0.087 nan 8.150 nan 0.000 0.449 154 K N -1.145 119.251 120.400 -0.008 0.000 2.354 154 K HA 0.112 4.431 4.320 -0.000 0.000 0.194 154 K C 0.565 177.163 176.600 -0.002 0.000 1.038 154 K CA -0.066 56.219 56.287 -0.003 0.000 1.052 154 K CB -1.506 30.999 32.500 0.009 0.000 0.861 154 K HN 0.392 nan 8.250 nan 0.000 0.535 155 C N 5.788 125.085 119.300 -0.004 0.000 2.419 155 C HA 0.015 4.475 4.460 -0.000 0.000 0.398 155 C C -0.752 174.229 174.990 -0.016 0.000 1.498 155 C CA -1.179 57.845 59.018 0.010 0.000 1.494 155 C CB 0.132 27.874 27.740 0.003 0.000 2.485 155 C HN 0.309 nan 8.230 nan 0.000 0.608 156 P HA -0.038 nan 4.420 nan 0.000 0.237 156 P C 1.201 178.482 177.300 -0.031 0.000 1.178 156 P CA 1.065 64.154 63.100 -0.018 0.000 0.766 156 P CB 0.134 31.825 31.700 -0.016 0.000 0.876 157 V N -0.366 119.522 119.914 -0.043 0.000 2.575 157 V HA -0.070 4.050 4.120 -0.000 0.000 0.242 157 V C 2.409 178.490 176.094 -0.021 0.000 1.045 157 V CA 0.736 62.997 62.300 -0.064 0.000 1.065 157 V CB -0.906 30.822 31.823 -0.158 0.000 0.717 157 V HN -0.004 nan 8.190 nan 0.000 0.467 158 L N 0.998 122.174 121.223 -0.079 0.000 2.191 158 L HA -0.080 4.259 4.340 -0.000 0.000 0.212 158 L C 1.991 178.826 176.870 -0.057 0.000 1.103 158 L CA 1.692 56.451 54.840 -0.135 0.000 0.769 158 L CB -0.950 40.894 42.059 -0.359 0.000 0.908 158 L HN 0.342 nan 8.230 nan 0.000 0.438 159 N N -1.013 117.662 118.700 -0.041 0.000 2.494 159 N HA -0.032 4.708 4.740 -0.000 0.000 0.182 159 N C 1.749 177.262 175.510 0.005 0.000 1.076 159 N CA 0.581 53.619 53.050 -0.020 0.000 0.908 159 N CB -0.005 38.471 38.487 -0.019 0.000 0.967 159 N HN 0.372 nan 8.380 nan 0.000 0.449 160 L N 0.516 121.753 121.223 0.023 0.000 2.376 160 L HA 0.085 4.425 4.340 -0.000 0.000 0.219 160 L C 0.506 177.412 176.870 0.061 0.000 1.133 160 L CA 0.341 55.209 54.840 0.046 0.000 0.816 160 L CB -0.078 42.020 42.059 0.065 0.000 0.933 160 L HN 0.008 nan 8.230 nan 0.000 0.449 161 I N 0.288 120.895 120.570 0.063 0.000 2.436 161 I HA -0.051 4.118 4.170 -0.000 0.000 0.289 161 I C 1.344 177.470 176.117 0.014 0.000 1.083 161 I CA 0.069 61.396 61.300 0.046 0.000 1.372 161 I CB 0.922 38.943 38.000 0.034 0.000 1.408 161 I HN 0.136 nan 8.210 nan 0.000 0.516 162 E N 3.988 124.195 120.200 0.012 0.000 2.070 162 E HA -0.200 4.149 4.350 -0.000 0.000 0.197 162 E C 0.249 176.845 176.600 -0.006 0.000 1.004 162 E CA 1.124 57.526 56.400 0.003 0.000 0.805 162 E CB 0.126 29.828 29.700 0.003 0.000 0.744 162 E HN 0.541 nan 8.360 nan 0.000 0.451 163 Q N 0.177 119.970 119.800 -0.011 0.000 2.360 163 Q HA 0.115 4.455 4.340 -0.000 0.000 0.254 163 Q C -1.879 174.107 176.000 -0.022 0.000 0.975 163 Q CA -1.926 53.867 55.803 -0.017 0.000 0.912 163 Q CB 1.128 29.854 28.738 -0.020 0.000 1.212 163 Q HN 0.047 nan 8.270 nan 0.000 0.452 164 P HA -0.228 nan 4.420 nan 0.000 0.217 164 P C 0.822 178.105 177.300 -0.029 0.000 1.151 164 P CA 1.412 64.497 63.100 -0.026 0.000 0.849 164 P CB 0.538 32.225 31.700 -0.021 0.000 0.787 165 Q N -0.480 119.304 119.800 -0.027 0.000 2.096 165 Q HA -0.142 4.197 4.340 -0.000 0.000 0.204 165 Q C 2.257 178.234 176.000 -0.037 0.000 0.982 165 Q CA 1.571 57.356 55.803 -0.029 0.000 0.850 165 Q CB -0.669 28.052 28.738 -0.028 0.000 0.901 165 Q HN 0.351 nan 8.270 nan 0.000 0.422 166 R N -0.166 120.307 120.500 -0.045 0.000 2.189 166 R HA 0.040 4.380 4.340 -0.000 0.000 0.218 166 R C 2.059 178.323 176.300 -0.061 0.000 1.074 166 R CA 0.674 56.737 56.100 -0.063 0.000 0.991 166 R CB -0.078 30.179 30.300 -0.072 0.000 0.883 166 R HN 0.187 nan 8.270 nan 0.000 0.457 167 R N 0.940 121.410 120.500 -0.049 0.000 2.115 167 R HA -0.072 4.268 4.340 -0.000 0.000 0.226 167 R C 1.780 178.053 176.300 -0.045 0.000 1.100 167 R CA 0.986 57.053 56.100 -0.056 0.000 0.980 167 R CB 0.014 30.271 30.300 -0.071 0.000 0.875 167 R HN 0.298 nan 8.270 nan 0.000 0.445 168 E N -0.233 119.949 120.200 -0.031 0.000 2.204 168 E HA -0.169 4.181 4.350 -0.000 0.000 0.195 168 E C 1.791 178.403 176.600 0.020 0.000 0.990 168 E CA 1.673 58.069 56.400 -0.006 0.000 0.821 168 E CB -0.025 29.672 29.700 -0.006 0.000 0.750 168 E HN 0.431 nan 8.360 nan 0.000 0.477 169 T N -1.010 113.541 114.554 -0.005 0.000 2.977 169 T HA -0.078 4.271 4.350 -0.000 0.000 0.271 169 T C 1.584 176.357 174.700 0.122 0.000 1.105 169 T CA 0.641 62.739 62.100 -0.004 0.000 1.116 169 T CB -0.118 68.692 68.868 -0.097 0.000 0.878 169 T HN 0.100 nan 8.240 nan 0.000 0.509 170 L N -0.196 121.120 121.223 0.154 0.000 2.592 170 L HA 0.463 4.803 4.340 -0.000 0.000 0.227 170 L C 0.170 177.198 176.870 0.263 0.000 1.127 170 L CA -0.182 54.843 54.840 0.309 0.000 0.884 170 L CB -0.027 42.177 42.059 0.242 0.000 1.065 170 L HN 0.245 nan 8.230 nan 0.000 0.457 171 I N 0.885 121.575 120.570 0.200 0.000 2.307 171 I HA 0.261 4.430 4.170 -0.000 0.000 0.289 171 I C 0.690 176.921 176.117 0.189 0.000 1.021 171 I CA -0.125 61.251 61.300 0.126 0.000 1.224 171 I CB 1.378 39.430 38.000 0.087 0.000 1.376 171 I HN -0.038 nan 8.210 nan 0.000 0.470 172 A N 5.401 128.270 122.820 0.083 0.000 2.440 172 A HA 0.619 4.938 4.320 -0.000 0.000 0.251 172 A C 0.377 178.134 177.584 0.287 0.000 1.089 172 A CA -0.471 51.682 52.037 0.194 0.000 0.779 172 A CB 0.133 19.093 19.000 -0.066 0.000 1.022 172 A HN 0.687 nan 8.150 nan 0.000 0.492 173 K N 2.999 123.578 120.400 0.299 0.000 2.267 173 K HA 0.405 4.725 4.320 -0.000 0.000 0.282 173 K C 0.187 176.926 176.600 0.231 0.000 1.078 173 K CA -0.525 55.905 56.287 0.238 0.000 0.903 173 K CB 0.309 32.891 32.500 0.135 0.000 1.111 173 K HN 0.886 nan 8.250 nan 0.000 0.475 174 R N 1.395 122.012 120.500 0.196 0.000 2.570 174 R HA 0.371 4.710 4.340 -0.000 0.000 0.277 174 R C 0.178 176.408 176.300 -0.116 0.000 1.039 174 R CA 0.736 56.745 56.100 -0.152 0.000 1.065 174 R CB -0.231 29.954 30.300 -0.191 0.000 0.964 174 R HN 1.018 nan 8.270 nan 0.000 0.428 175 C N 0.498 119.685 119.300 -0.188 0.000 3.292 175 C HA 0.631 5.091 4.460 -0.000 0.000 0.369 175 C C -1.471 173.443 174.990 -0.128 0.000 1.664 175 C CA -1.040 57.912 59.018 -0.110 0.000 1.204 175 C CB 1.516 29.222 27.740 -0.056 0.000 1.978 175 C HN 0.813 nan 8.230 nan 0.000 0.435 176 E N -0.119 120.035 120.200 -0.077 0.000 2.263 176 E HA 0.625 4.975 4.350 -0.000 0.000 0.268 176 E C -1.606 174.972 176.600 -0.036 0.000 0.884 176 E CA -0.481 55.882 56.400 -0.061 0.000 0.766 176 E CB 2.345 32.016 29.700 -0.048 0.000 1.196 176 E HN 0.525 nan 8.360 nan 0.000 0.416 177 V N 3.857 123.755 119.914 -0.027 0.000 2.340 177 V HA 0.164 4.284 4.120 -0.000 0.000 0.277 177 V C -0.773 175.325 176.094 0.007 0.000 1.017 177 V CA -0.786 61.509 62.300 -0.009 0.000 0.820 177 V CB 0.936 32.753 31.823 -0.010 0.000 1.028 177 V HN 0.830 nan 8.190 nan 0.000 0.436 178 D N 4.367 124.771 120.400 0.006 0.000 2.956 178 D HA -0.185 4.455 4.640 -0.000 0.000 0.240 178 D C 1.336 177.641 176.300 0.009 0.000 1.141 178 D CA 1.257 55.263 54.000 0.011 0.000 0.820 178 D CB -0.857 39.956 40.800 0.021 0.000 0.988 178 D HN 1.237 nan 8.370 nan 0.000 0.417 179 G N 0.152 108.952 108.800 -0.001 0.000 2.270 179 G HA2 -0.417 3.543 3.960 -0.000 0.000 0.268 179 G HA3 -0.417 3.543 3.960 -0.000 0.000 0.268 179 G C 0.509 175.407 174.900 -0.004 0.000 0.982 179 G CA 1.222 46.319 45.100 -0.004 0.000 0.628 179 G HN 0.611 nan 8.290 nan 0.000 0.544 180 K N 2.088 122.491 120.400 0.005 0.000 2.262 180 K HA 0.557 4.877 4.320 -0.000 0.000 0.282 180 K C 0.505 177.100 176.600 -0.009 0.000 1.066 180 K CA -0.076 56.221 56.287 0.016 0.000 0.901 180 K CB 0.359 32.887 32.500 0.046 0.000 1.089 180 K HN 0.046 nan 8.250 nan 0.000 0.476 181 T N 3.233 117.774 114.554 -0.021 0.000 2.871 181 T HA 0.327 4.677 4.350 -0.000 0.000 0.296 181 T C -0.330 174.320 174.700 -0.084 0.000 0.998 181 T CA 0.479 62.529 62.100 -0.084 0.000 1.162 181 T CB 0.257 69.083 68.868 -0.070 0.000 0.947 181 T HN 0.644 nan 8.240 nan 0.000 0.536 182 A N 3.628 126.338 122.820 -0.183 0.000 2.498 182 A HA 0.780 5.099 4.320 -0.000 0.000 0.298 182 A C -1.700 175.740 177.584 -0.240 0.000 1.075 182 A CA -0.850 51.125 52.037 -0.103 0.000 0.714 182 A CB 1.332 20.304 19.000 -0.046 0.000 1.299 182 A HN 0.746 nan 8.150 nan 0.000 0.407 183 Y N -0.045 120.300 120.300 0.074 0.000 2.462 183 Y HA 0.684 5.234 4.550 -0.000 0.000 0.346 183 Y C 0.354 176.286 175.900 0.053 0.000 0.976 183 Y CA -0.488 57.674 58.100 0.103 0.000 1.044 183 Y CB 2.084 40.663 38.460 0.197 0.000 1.230 183 Y HN 0.827 nan 8.280 nan 0.000 0.455 184 R N 2.698 123.334 120.500 0.227 0.000 2.460 184 R HA 0.633 4.972 4.340 -0.000 0.000 0.303 184 R C -2.173 174.276 176.300 0.248 0.000 0.968 184 R CA -0.489 55.682 56.100 0.120 0.000 0.889 184 R CB 0.823 31.152 30.300 0.049 0.000 1.123 184 R HN 0.649 nan 8.270 nan 0.000 0.455 185 F N 4.249 124.200 119.950 0.001 0.000 2.902 185 F HA 0.355 4.881 4.527 -0.001 0.000 0.368 185 F C -1.394 174.510 175.800 0.174 0.000 1.202 185 F CA -0.976 57.095 58.000 0.118 0.000 1.109 185 F CB 1.112 40.231 39.000 0.198 0.000 1.418 185 F HN 0.581 nan 8.300 nan 0.000 0.527 186 D N 5.925 126.219 120.400 -0.177 0.000 2.302 186 D HA 0.396 5.036 4.640 -0.000 0.000 0.248 186 D C -0.068 176.024 176.300 -0.345 0.000 1.094 186 D CA 0.401 54.319 54.000 -0.136 0.000 0.897 186 D CB 1.915 42.742 40.800 0.045 0.000 1.200 186 D HN 0.434 nan 8.370 nan 0.000 0.429 187 I N 2.088 122.579 120.570 -0.132 0.000 2.404 187 I HA 0.313 4.483 4.170 -0.000 0.000 0.293 187 I C 0.309 176.470 176.117 0.072 0.000 0.992 187 I CA -0.695 60.525 61.300 -0.134 0.000 1.149 187 I CB 1.436 39.430 38.000 -0.011 0.000 1.315 187 I HN -0.045 nan 8.210 nan 0.000 0.446 188 R N 6.044 126.568 120.500 0.041 0.000 2.360 188 R HA 0.470 4.810 4.340 -0.000 0.000 0.318 188 R C 0.555 176.956 176.300 0.169 0.000 0.950 188 R CA -0.483 55.688 56.100 0.119 0.000 0.837 188 R CB 1.746 32.062 30.300 0.025 0.000 1.165 188 R HN 0.666 nan 8.270 nan 0.000 0.458 189 I N 0.921 121.620 120.570 0.214 0.000 2.617 189 I HA -0.128 4.042 4.170 -0.000 0.000 0.256 189 I C 0.881 177.118 176.117 0.199 0.000 1.167 189 I CA 1.138 62.599 61.300 0.268 0.000 1.469 189 I CB 0.196 38.267 38.000 0.119 0.000 1.098 189 I HN 0.496 nan 8.210 nan 0.000 0.436 190 Q N -0.160 119.705 119.800 0.108 0.000 2.377 190 Q HA 0.487 4.827 4.340 -0.000 0.000 0.279 190 Q C -0.347 175.667 176.000 0.023 0.000 1.049 190 Q CA 0.066 55.905 55.803 0.060 0.000 0.825 190 Q CB 2.309 31.064 28.738 0.029 0.000 1.401 190 Q HN 0.251 nan 8.270 nan 0.000 0.404 191 G N 2.102 110.905 108.800 0.004 0.000 2.466 191 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.218 191 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.218 191 G C -0.908 173.971 174.900 -0.035 0.000 1.237 191 G CA -0.129 44.959 45.100 -0.021 0.000 0.954 191 G HN 0.687 nan 8.290 nan 0.000 0.580 192 E N 1.811 121.980 120.200 -0.052 0.000 2.324 192 E HA 0.415 4.765 4.350 -0.000 0.000 0.271 192 E C 1.252 177.809 176.600 -0.072 0.000 1.028 192 E CA 0.980 57.344 56.400 -0.060 0.000 0.890 192 E CB 0.017 29.677 29.700 -0.067 0.000 1.004 192 E HN 2.370 nan 8.360 nan 0.000 0.431 193 G N 4.189 112.949 108.800 -0.068 0.000 2.147 193 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.244 193 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.244 193 G C 0.177 175.025 174.900 -0.087 0.000 1.005 193 G CA 0.552 45.605 45.100 -0.078 0.000 0.713 193 G HN 0.670 nan 8.290 nan 0.000 0.515 194 E N 0.931 121.087 120.200 -0.074 0.000 2.529 194 E HA 0.273 4.623 4.350 -0.000 0.000 0.259 194 E C 0.667 177.156 176.600 -0.184 0.000 0.966 194 E CA 0.447 56.803 56.400 -0.074 0.000 0.937 194 E CB 0.249 29.928 29.700 -0.034 0.000 0.923 194 E HN 0.229 nan 8.360 nan 0.000 0.468 195 T N 3.280 117.645 114.554 -0.314 0.000 2.919 195 T HA 0.087 4.437 4.350 -0.000 0.000 0.302 195 T C -0.130 174.047 174.700 -0.872 0.000 1.031 195 T CA -0.671 61.093 62.100 -0.560 0.000 1.127 195 T CB 0.965 69.406 68.868 -0.711 0.000 0.952 195 T HN 0.271 nan 8.240 nan 0.000 0.540 196 V N 4.195 123.720 119.914 -0.649 0.000 2.585 196 V HA 0.229 4.349 4.120 -0.000 0.000 0.296 196 V C -0.291 175.228 176.094 -0.959 0.000 1.035 196 V CA 0.249 62.164 62.300 -0.642 0.000 1.084 196 V CB -0.336 31.185 31.823 -0.503 0.000 0.953 196 V HN 0.622 nan 8.190 nan 0.000 0.483 197 F N 4.294 124.011 119.950 -0.389 0.000 2.522 197 F HA 0.725 5.252 4.527 -0.000 0.000 0.324 197 F C -0.144 175.403 175.800 -0.421 0.000 1.077 197 F CA -0.849 56.935 58.000 -0.361 0.000 0.944 197 F CB 1.388 40.297 39.000 -0.152 0.000 1.175 197 F HN 0.253 nan 8.300 nan 0.000 0.468 198 F N 0.114 120.266 119.950 0.337 0.000 2.572 198 F HA 0.540 5.067 4.527 -0.001 0.000 0.342 198 F C -0.355 175.525 175.800 0.134 0.000 1.064 198 F CA -0.910 57.240 58.000 0.251 0.000 1.008 198 F CB 1.126 40.352 39.000 0.376 0.000 1.303 198 F HN 0.258 nan 8.300 nan 0.000 0.492 199 D N 0.145 120.734 120.400 0.315 0.000 2.879 199 D HA 0.585 5.225 4.640 -0.000 0.000 0.236 199 D C -1.271 175.093 176.300 0.106 0.000 1.171 199 D CA -0.221 53.800 54.000 0.034 0.000 0.868 199 D CB 1.446 42.275 40.800 0.049 0.000 1.598 199 D HN 0.335 nan 8.370 nan 0.000 0.497 200 F N 0.000 119.943 119.950 -0.011 0.000 2.286 200 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 200 F CA 0.000 57.969 58.000 -0.051 0.000 1.383 200 F CB 0.000 38.936 39.000 -0.107 0.000 1.145 200 F HN 0.000 nan 8.300 nan 0.000 0.574