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 1tv8_1_A DATA FIRST_RESID 3 DATA SEQUENCE EQIKDKLGRP IRDLRLSVTD RCNFRCDYCM PKEVFGDDFV FLPKNELLTF DATA SEQUENCE DEMARIAKVY AELGVKKIRI TGGEPLMRRD LDVLIAKLNQ IDGIEDIGLT DATA SEQUENCE TNGLLLKKHG QKLYDAGLRR INVSLDAIDD TLFQSINNRN IKATTILEQI DATA SEQUENCE DYATSIGLNV KVNVVIQKGI NDDQIIPMLE YFKDKHIEIR FIEFMDVGND DATA SEQUENCE NGWDFSKVVT KDEMLTMIEQ HFEIDPVEPK YFGEVAKYYR HKDNGVQFGL DATA SEQUENCE ITSVSQSFCS TCTRARLSSD GKFYGCLFAT VDGFNVKAFI RSGVTDEELK DATA SEQUENCE EQFKALWQIR DDRYSDERTA QTVANRQ 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.599 176.600 -0.001 0.000 1.382 3 E CA 0.000 56.401 56.400 0.002 0.000 0.976 3 E CB 0.000 29.700 29.700 -0.000 0.000 0.812 4 Q N 1.165 120.971 119.800 0.009 0.000 2.290 4 Q HA 0.578 4.917 4.340 -0.001 0.000 0.269 4 Q C -1.587 174.440 176.000 0.044 0.000 1.016 4 Q CA -0.813 54.999 55.803 0.015 0.000 0.754 4 Q CB 1.186 29.937 28.738 0.021 0.000 1.247 4 Q HN 0.129 nan 8.270 nan 0.000 0.451 5 I N 3.359 123.961 120.570 0.052 0.000 2.441 5 I HA 0.437 4.607 4.170 -0.001 0.000 0.295 5 I C -0.815 175.452 176.117 0.249 0.000 0.994 5 I CA -0.254 61.123 61.300 0.128 0.000 1.144 5 I CB 1.842 39.902 38.000 0.099 0.000 1.314 5 I HN 0.540 nan 8.210 nan 0.000 0.445 6 K N 4.319 124.898 120.400 0.299 0.000 2.318 6 K HA 0.473 4.792 4.320 -0.001 0.000 0.249 6 K C -1.144 175.623 176.600 0.277 0.000 0.942 6 K CA -0.946 55.544 56.287 0.339 0.000 0.808 6 K CB 1.856 34.468 32.500 0.187 0.000 1.189 6 K HN 0.605 nan 8.250 nan 0.000 0.428 7 D N 0.547 121.023 120.400 0.127 0.000 2.511 7 D HA 0.117 4.757 4.640 -0.001 0.000 0.276 7 D C 0.612 176.868 176.300 -0.072 0.000 1.220 7 D CA -0.421 53.476 54.000 -0.170 0.000 1.077 7 D CB 0.573 40.991 40.800 -0.636 0.000 1.126 7 D HN 0.125 nan 8.370 nan 0.000 0.583 8 K N -0.725 119.613 120.400 -0.104 0.000 2.360 8 K HA 0.034 4.353 4.320 -0.001 0.000 0.201 8 K C 1.165 177.750 176.600 -0.023 0.000 1.046 8 K CA 0.629 56.888 56.287 -0.048 0.000 0.945 8 K CB -0.327 32.142 32.500 -0.052 0.000 0.750 8 K HN 0.467 nan 8.250 nan 0.000 0.464 9 L N -0.148 121.060 121.223 -0.025 0.000 2.872 9 L HA 0.216 4.556 4.340 -0.001 0.000 0.245 9 L C 0.899 177.796 176.870 0.044 0.000 1.211 9 L CA -0.006 54.840 54.840 0.009 0.000 1.013 9 L CB 0.059 42.123 42.059 0.008 0.000 1.326 9 L HN 0.235 nan 8.230 nan 0.000 0.525 10 G N 0.723 109.555 108.800 0.054 0.000 2.184 10 G HA2 -0.298 3.662 3.960 -0.001 0.000 0.264 10 G HA3 -0.298 3.662 3.960 -0.001 0.000 0.264 10 G C 0.385 175.366 174.900 0.134 0.000 0.975 10 G CA -0.128 45.023 45.100 0.086 0.000 0.642 10 G HN 0.427 nan 8.290 nan 0.000 0.536 11 R N 1.597 122.194 120.500 0.161 0.000 2.265 11 R HA 0.435 4.775 4.340 -0.001 0.000 0.314 11 R C -2.156 174.393 176.300 0.415 0.000 1.053 11 R CA -1.547 54.701 56.100 0.247 0.000 0.931 11 R CB 1.269 31.713 30.300 0.240 0.000 1.024 11 R HN 0.199 nan 8.270 nan 0.000 0.457 12 P HA 0.043 nan 4.420 nan 0.000 0.274 12 P C -0.310 177.111 177.300 0.201 0.000 1.231 12 P CA -0.229 63.031 63.100 0.268 0.000 0.790 12 P CB 0.984 32.755 31.700 0.118 0.000 0.951 13 I N 2.659 123.072 120.570 -0.262 0.000 2.441 13 I HA 0.118 4.288 4.170 -0.001 0.000 0.287 13 I C 1.374 177.272 176.117 -0.364 0.000 1.049 13 I CA -0.084 60.746 61.300 -0.784 0.000 1.381 13 I CB 0.651 37.726 38.000 -1.541 0.000 1.409 13 I HN 0.448 nan 8.210 nan 0.000 0.523 14 R N 4.142 124.466 120.500 -0.293 0.000 2.725 14 R HA 0.205 4.544 4.340 -0.001 0.000 0.207 14 R C -0.760 175.432 176.300 -0.179 0.000 0.924 14 R CA -0.142 55.852 56.100 -0.177 0.000 1.098 14 R CB 0.655 30.900 30.300 -0.091 0.000 1.602 14 R HN 0.635 nan 8.270 nan 0.000 0.615 15 D N 1.176 121.461 120.400 -0.192 0.000 2.619 15 D HA 0.248 4.887 4.640 -0.001 0.000 0.241 15 D C -1.387 174.776 176.300 -0.228 0.000 1.087 15 D CA -0.542 53.363 54.000 -0.157 0.000 0.851 15 D CB 2.872 43.629 40.800 -0.072 0.000 1.474 15 D HN -0.056 nan 8.370 nan 0.000 0.478 16 L N 1.377 122.468 121.223 -0.221 0.000 2.349 16 L HA 0.387 4.726 4.340 -0.001 0.000 0.278 16 L C -0.588 176.202 176.870 -0.134 0.000 0.996 16 L CA -0.494 54.191 54.840 -0.258 0.000 0.825 16 L CB 1.463 43.309 42.059 -0.356 0.000 1.243 16 L HN 0.276 nan 8.230 nan 0.000 0.412 17 R N 4.331 124.775 120.500 -0.092 0.000 2.202 17 R HA 0.540 4.879 4.340 -0.001 0.000 0.334 17 R C -1.406 174.879 176.300 -0.025 0.000 1.036 17 R CA -0.666 55.407 56.100 -0.045 0.000 0.878 17 R CB 0.666 30.951 30.300 -0.026 0.000 1.067 17 R HN 0.588 nan 8.270 nan 0.000 0.457 18 L N 3.279 124.494 121.223 -0.014 0.000 2.276 18 L HA 0.270 4.610 4.340 -0.001 0.000 0.286 18 L C -0.242 176.644 176.870 0.026 0.000 1.024 18 L CA 0.294 55.146 54.840 0.020 0.000 0.826 18 L CB 1.567 43.637 42.059 0.018 0.000 1.211 18 L HN 0.514 nan 8.230 nan 0.000 0.422 19 S N 2.625 118.353 115.700 0.046 0.000 2.489 19 S HA 0.368 4.838 4.470 -0.001 0.000 0.277 19 S C 0.918 175.556 174.600 0.063 0.000 1.230 19 S CA -0.407 57.816 58.200 0.040 0.000 1.053 19 S CB 0.797 64.023 63.200 0.042 0.000 0.955 19 S HN 0.495 nan 8.310 nan 0.000 0.488 20 V N 2.339 122.284 119.914 0.053 0.000 3.643 20 V HA 0.454 4.574 4.120 -0.001 0.000 0.280 20 V C 0.607 176.746 176.094 0.074 0.000 1.351 20 V CA 0.504 62.858 62.300 0.089 0.000 1.073 20 V CB -0.170 31.716 31.823 0.105 0.000 0.863 20 V HN 0.772 nan 8.190 nan 0.000 0.436 21 T N 0.658 115.235 114.554 0.038 0.000 2.840 21 T HA 0.364 4.713 4.350 -0.001 0.000 0.317 21 T C -0.475 174.236 174.700 0.018 0.000 1.401 21 T CA 0.354 62.467 62.100 0.023 0.000 1.028 21 T CB 1.993 70.849 68.868 -0.019 0.000 1.317 21 T HN 0.446 nan 8.240 nan 0.000 0.495 22 D N 1.324 121.756 120.400 0.052 0.000 2.354 22 D HA 0.116 4.756 4.640 -0.001 0.000 0.209 22 D C 0.690 176.978 176.300 -0.020 0.000 1.015 22 D CA -0.077 53.981 54.000 0.097 0.000 0.867 22 D CB 0.046 41.028 40.800 0.303 0.000 0.933 22 D HN 0.173 nan 8.370 nan 0.000 0.520 23 R N -0.281 120.099 120.500 -0.201 0.000 2.694 23 R HA 0.429 4.768 4.340 -0.001 0.000 0.268 23 R C -0.367 175.749 176.300 -0.307 0.000 1.061 23 R CA -0.055 55.766 56.100 -0.465 0.000 1.133 23 R CB 0.789 30.848 30.300 -0.402 0.000 1.020 23 R HN 0.211 nan 8.270 nan 0.000 0.475 24 C N 1.657 120.765 119.300 -0.321 0.000 3.170 24 C HA 0.377 4.836 4.460 -0.001 0.000 0.319 24 C C 0.068 174.969 174.990 -0.149 0.000 1.260 24 C CA -0.762 58.123 59.018 -0.222 0.000 1.374 24 C CB 1.552 29.158 27.740 -0.222 0.000 1.739 24 C HN 1.035 nan 8.230 nan 0.000 0.479 25 N N 1.308 119.937 118.700 -0.120 0.000 2.299 25 N HA 0.200 4.939 4.740 -0.001 0.000 0.187 25 N C -0.059 175.591 175.510 0.234 0.000 1.099 25 N CA 0.324 53.376 53.050 0.004 0.000 0.867 25 N CB -0.026 38.457 38.487 -0.007 0.000 0.974 25 N HN 0.655 nan 8.380 nan 0.000 0.477 26 F N 0.167 120.049 119.950 -0.114 0.000 2.518 26 F HA 0.568 5.094 4.527 -0.001 0.000 0.338 26 F C 0.754 176.461 175.800 -0.154 0.000 1.065 26 F CA -1.485 56.431 58.000 -0.139 0.000 1.012 26 F CB 1.333 40.237 39.000 -0.160 0.000 1.297 26 F HN -0.246 nan 8.300 nan 0.000 0.489 27 R N 1.209 121.730 120.500 0.036 0.000 2.653 27 R HA 0.227 4.566 4.340 -0.001 0.000 0.269 27 R C -1.601 174.639 176.300 -0.100 0.000 1.603 27 R CA -0.430 55.640 56.100 -0.049 0.000 1.671 27 R CB 0.334 30.621 30.300 -0.021 0.000 1.300 27 R HN 0.504 nan 8.270 nan 0.000 0.668 28 C N 1.177 120.394 119.300 -0.138 0.000 2.634 28 C HA 0.040 4.500 4.460 -0.001 0.000 0.418 28 C C 2.031 176.889 174.990 -0.220 0.000 1.373 28 C CA -0.414 58.468 59.018 -0.228 0.000 1.756 28 C CB 0.202 27.724 27.740 -0.363 0.000 2.589 28 C HN 0.599 nan 8.230 nan 0.000 0.602 29 D N 0.942 121.277 120.400 -0.109 0.000 2.158 29 D HA -0.153 4.487 4.640 -0.001 0.000 0.197 29 D C 1.445 177.790 176.300 0.075 0.000 0.995 29 D CA 1.808 55.812 54.000 0.007 0.000 0.846 29 D CB -0.046 40.788 40.800 0.056 0.000 0.941 29 D HN 0.944 nan 8.370 nan 0.000 0.456 30 Y N -1.522 118.827 120.300 0.082 0.000 2.461 30 Y HA 0.287 4.836 4.550 -0.001 0.000 0.277 30 Y C 1.717 177.697 175.900 0.133 0.000 1.182 30 Y CA -0.484 57.712 58.100 0.159 0.000 1.276 30 Y CB -0.528 38.098 38.460 0.277 0.000 1.087 30 Y HN -0.004 nan 8.280 nan 0.000 0.519 31 C N 0.017 119.191 119.300 -0.211 0.000 2.794 31 C HA 0.478 4.937 4.460 -0.001 0.000 0.443 31 C C 0.507 175.398 174.990 -0.164 0.000 1.484 31 C CA -0.138 58.768 59.018 -0.187 0.000 2.501 31 C CB 0.032 27.555 27.740 -0.361 0.000 2.715 31 C HN 0.411 nan 8.230 nan 0.000 0.570 32 M N 3.188 122.644 119.600 -0.240 0.000 2.488 32 M HA 0.345 4.824 4.480 -0.001 0.000 0.204 32 M C -2.686 173.618 176.300 0.006 0.000 0.969 32 M CA -1.407 53.712 55.300 -0.301 0.000 0.720 32 M CB 1.360 33.520 32.600 -0.733 0.000 1.427 32 M HN 0.234 nan 8.290 nan 0.000 0.427 33 P HA 0.008 nan 4.420 nan 0.000 0.265 33 P C 0.180 177.566 177.300 0.143 0.000 1.193 33 P CA 0.156 63.317 63.100 0.103 0.000 0.765 33 P CB 0.907 32.669 31.700 0.103 0.000 0.823 34 K N 1.888 122.335 120.400 0.078 0.000 2.281 34 K HA -0.179 4.140 4.320 -0.001 0.000 0.203 34 K C 1.311 177.946 176.600 0.058 0.000 1.046 34 K CA 1.532 57.865 56.287 0.077 0.000 0.938 34 K CB 0.063 32.587 32.500 0.041 0.000 0.737 34 K HN 0.433 nan 8.250 nan 0.000 0.458 35 E N -0.318 119.908 120.200 0.043 0.000 2.208 35 E HA -0.105 4.245 4.350 -0.001 0.000 0.193 35 E C 1.724 178.319 176.600 -0.009 0.000 0.988 35 E CA 0.665 57.077 56.400 0.020 0.000 0.828 35 E CB 0.222 29.935 29.700 0.021 0.000 0.763 35 E HN 0.015 nan 8.360 nan 0.000 0.478 36 V N -0.671 119.221 119.914 -0.038 0.000 2.521 36 V HA 0.027 4.147 4.120 -0.001 0.000 0.239 36 V C 0.413 176.274 176.094 -0.388 0.000 1.053 36 V CA 0.646 62.824 62.300 -0.205 0.000 1.073 36 V CB -0.082 31.570 31.823 -0.286 0.000 0.746 36 V HN 0.120 nan 8.190 nan 0.000 0.476 37 F N 1.575 121.404 119.950 -0.202 0.000 2.660 37 F HA 0.619 5.145 4.527 -0.001 0.000 0.342 37 F C 0.967 176.717 175.800 -0.082 0.000 1.195 37 F CA -0.075 57.704 58.000 -0.367 0.000 1.300 37 F CB -0.200 38.537 39.000 -0.439 0.000 1.616 37 F HN 0.110 nan 8.300 nan 0.000 0.592 38 G N -0.151 108.709 108.800 0.100 0.000 2.857 38 G HA2 0.120 4.079 3.960 -0.001 0.000 0.217 38 G HA3 0.120 4.079 3.960 -0.001 0.000 0.217 38 G C 0.433 175.416 174.900 0.139 0.000 1.357 38 G CA -0.380 44.785 45.100 0.110 0.000 1.033 38 G HN 0.152 nan 8.290 nan 0.000 0.571 39 D N 0.372 120.834 120.400 0.103 0.000 2.117 39 D HA -0.086 4.553 4.640 -0.001 0.000 0.197 39 D C 1.844 178.204 176.300 0.099 0.000 0.987 39 D CA 1.664 55.725 54.000 0.102 0.000 0.829 39 D CB -0.152 40.688 40.800 0.066 0.000 0.961 39 D HN 0.494 nan 8.370 nan 0.000 0.460 40 D N -0.697 119.745 120.400 0.071 0.000 2.340 40 D HA -0.075 4.565 4.640 -0.001 0.000 0.220 40 D C 0.472 176.773 176.300 0.002 0.000 1.039 40 D CA -0.441 53.577 54.000 0.030 0.000 0.866 40 D CB -0.814 39.986 40.800 -0.000 0.000 0.913 40 D HN 0.110 nan 8.370 nan 0.000 0.523 41 F N 1.433 121.310 119.950 -0.122 0.000 2.563 41 F HA 0.175 4.701 4.527 -0.001 0.000 0.363 41 F C -0.019 175.638 175.800 -0.239 0.000 1.123 41 F CA -0.325 57.521 58.000 -0.257 0.000 1.307 41 F CB 0.757 39.528 39.000 -0.381 0.000 1.115 41 F HN -0.262 nan 8.300 nan 0.000 0.592 42 V N 7.879 127.384 119.914 -0.681 0.000 2.350 42 V HA 0.208 4.327 4.120 -0.001 0.000 0.276 42 V C 0.047 175.873 176.094 -0.447 0.000 1.028 42 V CA -0.685 61.373 62.300 -0.403 0.000 0.860 42 V CB 0.354 32.010 31.823 -0.278 0.000 0.990 42 V HN 0.584 nan 8.190 nan 0.000 0.453 43 F N 3.403 123.432 119.950 0.131 0.000 2.390 43 F HA 0.418 4.945 4.527 -0.001 0.000 0.307 43 F C 0.746 176.607 175.800 0.102 0.000 1.227 43 F CA -0.568 57.575 58.000 0.238 0.000 1.179 43 F CB 0.591 39.746 39.000 0.258 0.000 1.280 43 F HN 0.227 nan 8.300 nan 0.000 0.548 44 L N 2.682 124.101 121.223 0.328 0.000 2.453 44 L HA 0.147 4.486 4.340 -0.001 0.000 0.272 44 L C -2.052 174.897 176.870 0.131 0.000 1.182 44 L CA -1.768 53.175 54.840 0.172 0.000 0.858 44 L CB -0.150 42.003 42.059 0.157 0.000 1.120 44 L HN 0.292 nan 8.230 nan 0.000 0.474 45 P HA 0.005 nan 4.420 nan 0.000 0.267 45 P C 0.142 177.468 177.300 0.042 0.000 1.200 45 P CA -0.319 62.815 63.100 0.055 0.000 0.772 45 P CB 0.693 32.413 31.700 0.033 0.000 0.855 46 K N 3.384 123.799 120.400 0.025 0.000 2.044 46 K HA -0.243 4.077 4.320 -0.001 0.000 0.210 46 K C 1.546 178.142 176.600 -0.007 0.000 1.049 46 K CA 2.450 58.739 56.287 0.003 0.000 0.927 46 K CB -0.763 31.729 32.500 -0.012 0.000 0.713 46 K HN 0.627 nan 8.250 nan 0.000 0.443 47 N N -0.703 117.995 118.700 -0.004 0.000 2.453 47 N HA -0.127 4.613 4.740 -0.001 0.000 0.183 47 N C 0.836 176.350 175.510 0.006 0.000 1.041 47 N CA 0.804 53.850 53.050 -0.007 0.000 0.900 47 N CB 0.062 38.546 38.487 -0.005 0.000 0.961 47 N HN 0.144 nan 8.380 nan 0.000 0.443 48 E N 0.185 120.397 120.200 0.020 0.000 2.478 48 E HA 0.124 4.473 4.350 -0.001 0.000 0.194 48 E C 0.254 176.881 176.600 0.046 0.000 1.045 48 E CA 0.006 56.426 56.400 0.034 0.000 0.868 48 E CB 0.135 29.860 29.700 0.042 0.000 0.885 48 E HN 0.509 nan 8.360 nan 0.000 0.505 49 L N 1.062 122.307 121.223 0.036 0.000 2.436 49 L HA 0.142 4.481 4.340 -0.001 0.000 0.265 49 L C 0.712 177.604 176.870 0.037 0.000 1.168 49 L CA -0.451 54.414 54.840 0.041 0.000 0.815 49 L CB 0.482 42.551 42.059 0.017 0.000 1.109 49 L HN -0.123 nan 8.230 nan 0.000 0.462 50 L N 1.524 122.788 121.223 0.068 0.000 2.485 50 L HA 0.070 4.410 4.340 -0.001 0.000 0.275 50 L C 0.901 177.793 176.870 0.036 0.000 1.207 50 L CA -0.124 54.763 54.840 0.078 0.000 0.855 50 L CB 0.479 42.616 42.059 0.131 0.000 1.114 50 L HN 0.722 nan 8.230 nan 0.000 0.485 51 T N -1.173 113.391 114.554 0.017 0.000 2.828 51 T HA 0.171 4.520 4.350 -0.001 0.000 0.290 51 T C 1.163 175.932 174.700 0.114 0.000 1.019 51 T CA -0.327 61.743 62.100 -0.050 0.000 1.031 51 T CB 0.486 69.331 68.868 -0.039 0.000 1.001 51 T HN 0.375 nan 8.240 nan 0.000 0.531 52 F N 0.173 120.139 119.950 0.028 0.000 2.171 52 F HA -0.099 4.427 4.527 -0.001 0.000 0.300 52 F C 2.396 178.215 175.800 0.032 0.000 1.090 52 F CA 0.475 58.491 58.000 0.026 0.000 1.293 52 F CB -0.195 38.813 39.000 0.014 0.000 1.013 52 F HN 0.536 nan 8.300 nan 0.000 0.486 53 D N 0.489 121.019 120.400 0.216 0.000 2.117 53 D HA -0.158 4.481 4.640 -0.001 0.000 0.197 53 D C 1.974 178.347 176.300 0.122 0.000 0.987 53 D CA 1.184 55.263 54.000 0.133 0.000 0.829 53 D CB -0.358 40.493 40.800 0.086 0.000 0.961 53 D HN 0.383 nan 8.370 nan 0.000 0.460 54 E N -0.114 120.160 120.200 0.123 0.000 2.077 54 E HA -0.120 4.229 4.350 -0.001 0.000 0.193 54 E C 2.255 178.952 176.600 0.162 0.000 0.989 54 E CA 0.745 57.222 56.400 0.128 0.000 0.800 54 E CB -0.061 29.709 29.700 0.115 0.000 0.746 54 E HN 0.283 nan 8.360 nan 0.000 0.452 55 M N 0.299 120.006 119.600 0.178 0.000 2.117 55 M HA -0.159 4.320 4.480 -0.001 0.000 0.262 55 M C 2.485 178.866 176.300 0.135 0.000 1.065 55 M CA 1.446 56.849 55.300 0.171 0.000 1.114 55 M CB -0.223 32.485 32.600 0.180 0.000 1.361 55 M HN 0.131 nan 8.290 nan 0.000 0.408 56 A N 0.195 123.085 122.820 0.117 0.000 1.898 56 A HA -0.166 4.153 4.320 -0.001 0.000 0.216 56 A C 2.177 179.816 177.584 0.092 0.000 1.181 56 A CA 1.670 53.756 52.037 0.082 0.000 0.620 56 A CB -0.676 18.363 19.000 0.065 0.000 0.819 56 A HN 0.461 nan 8.150 nan 0.000 0.442 57 R N -0.367 120.198 120.500 0.108 0.000 2.092 57 R HA -0.035 4.304 4.340 -0.001 0.000 0.231 57 R C 1.866 178.262 176.300 0.160 0.000 1.119 57 R CA 1.546 57.712 56.100 0.111 0.000 0.970 57 R CB -0.350 30.010 30.300 0.100 0.000 0.864 57 R HN 0.537 nan 8.270 nan 0.000 0.440 58 I N 0.587 121.283 120.570 0.210 0.000 2.252 58 I HA -0.212 3.957 4.170 -0.001 0.000 0.245 58 I C 2.491 178.743 176.117 0.224 0.000 1.102 58 I CA 1.238 62.721 61.300 0.305 0.000 1.385 58 I CB -0.272 37.937 38.000 0.348 0.000 1.064 58 I HN 0.283 nan 8.210 nan 0.000 0.414 59 A N 0.430 123.350 122.820 0.167 0.000 1.930 59 A HA -0.240 4.080 4.320 -0.001 0.000 0.217 59 A C 2.385 180.033 177.584 0.106 0.000 1.175 59 A CA 1.633 53.746 52.037 0.126 0.000 0.627 59 A CB -0.476 18.562 19.000 0.064 0.000 0.815 59 A HN 0.318 nan 8.150 nan 0.000 0.443 60 K N -0.211 120.242 120.400 0.090 0.000 2.002 60 K HA -0.113 4.206 4.320 -0.001 0.000 0.209 60 K C 1.859 178.502 176.600 0.071 0.000 1.048 60 K CA 1.795 58.122 56.287 0.066 0.000 0.930 60 K CB -0.312 32.222 32.500 0.057 0.000 0.714 60 K HN 0.232 nan 8.250 nan 0.000 0.438 61 V N 0.598 120.566 119.914 0.090 0.000 2.343 61 V HA -0.241 3.878 4.120 -0.001 0.000 0.247 61 V C 1.985 178.101 176.094 0.036 0.000 1.051 61 V CA 1.652 63.996 62.300 0.072 0.000 1.036 61 V CB -0.560 31.340 31.823 0.128 0.000 0.654 61 V HN 0.351 nan 8.190 nan 0.000 0.451 62 Y N 0.242 120.540 120.300 -0.005 0.000 2.224 62 Y HA -0.249 4.301 4.550 -0.001 0.000 0.289 62 Y C 2.509 178.349 175.900 -0.100 0.000 1.146 62 Y CA 1.144 59.172 58.100 -0.121 0.000 1.182 62 Y CB -0.330 37.987 38.460 -0.238 0.000 0.983 62 Y HN 0.247 nan 8.280 nan 0.000 0.524 63 A N 0.308 123.186 122.820 0.097 0.000 1.940 63 A HA -0.248 4.071 4.320 -0.001 0.000 0.219 63 A C 1.917 179.511 177.584 0.016 0.000 1.176 63 A CA 1.942 53.997 52.037 0.029 0.000 0.631 63 A CB -0.596 18.415 19.000 0.018 0.000 0.814 63 A HN 0.546 nan 8.150 nan 0.000 0.446 64 E N -0.389 119.825 120.200 0.024 0.000 2.265 64 E HA -0.087 4.262 4.350 -0.001 0.000 0.196 64 E C 1.131 177.736 176.600 0.008 0.000 0.996 64 E CA 0.794 57.202 56.400 0.013 0.000 0.832 64 E CB -0.205 29.504 29.700 0.015 0.000 0.756 64 E HN 0.642 nan 8.360 nan 0.000 0.491 65 L N -0.621 120.610 121.223 0.014 0.000 2.628 65 L HA 0.234 4.574 4.340 -0.001 0.000 0.229 65 L C 1.202 178.050 176.870 -0.036 0.000 1.137 65 L CA 0.234 55.074 54.840 -0.001 0.000 0.909 65 L CB 0.368 42.435 42.059 0.013 0.000 1.137 65 L HN 0.260 nan 8.230 nan 0.000 0.470 66 G N -0.387 108.392 108.800 -0.036 0.000 2.179 66 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.220 66 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.220 66 G C 0.235 175.078 174.900 -0.095 0.000 0.990 66 G CA -0.224 44.838 45.100 -0.063 0.000 0.646 66 G HN 0.045 nan 8.290 nan 0.000 0.517 67 V N 1.322 121.176 119.914 -0.099 0.000 2.599 67 V HA 0.325 4.444 4.120 -0.001 0.000 0.300 67 V C 1.273 177.310 176.094 -0.094 0.000 1.034 67 V CA 0.785 63.002 62.300 -0.139 0.000 1.115 67 V CB 1.478 33.200 31.823 -0.168 0.000 0.934 67 V HN 0.250 nan 8.190 nan 0.000 0.485 68 K N 2.821 123.159 120.400 -0.103 0.000 2.435 68 K HA 0.300 4.619 4.320 -0.001 0.000 0.199 68 K C 0.192 176.743 176.600 -0.082 0.000 1.153 68 K CA 0.433 56.671 56.287 -0.083 0.000 0.974 68 K CB 0.598 33.047 32.500 -0.085 0.000 0.997 68 K HN 0.556 nan 8.250 nan 0.000 0.547 69 K N 0.904 121.248 120.400 -0.094 0.000 2.371 69 K HA 0.531 4.850 4.320 -0.001 0.000 0.251 69 K C -0.563 175.982 176.600 -0.091 0.000 0.934 69 K CA -0.541 55.696 56.287 -0.082 0.000 0.798 69 K CB 2.571 35.026 32.500 -0.074 0.000 1.204 69 K HN -0.155 nan 8.250 nan 0.000 0.427 70 I N 2.082 122.606 120.570 -0.076 0.000 2.436 70 I HA 0.369 4.539 4.170 -0.001 0.000 0.289 70 I C -0.481 175.600 176.117 -0.060 0.000 1.010 70 I CA -0.853 60.402 61.300 -0.075 0.000 1.098 70 I CB 2.063 40.022 38.000 -0.068 0.000 1.266 70 I HN 0.428 nan 8.210 nan 0.000 0.434 71 R N 6.504 126.971 120.500 -0.054 0.000 2.338 71 R HA 0.571 4.910 4.340 -0.001 0.000 0.317 71 R C -1.095 175.182 176.300 -0.039 0.000 0.968 71 R CA -0.588 55.487 56.100 -0.042 0.000 0.849 71 R CB 0.986 31.266 30.300 -0.032 0.000 1.128 71 R HN 0.461 nan 8.270 nan 0.000 0.448 72 I N 3.749 124.295 120.570 -0.039 0.000 2.331 72 I HA 0.329 4.498 4.170 -0.001 0.000 0.292 72 I C 0.630 176.728 176.117 -0.032 0.000 0.998 72 I CA 0.027 61.305 61.300 -0.036 0.000 1.267 72 I CB 1.033 39.003 38.000 -0.050 0.000 1.386 72 I HN 0.779 nan 8.210 nan 0.000 0.476 73 T N 3.242 117.780 114.554 -0.026 0.000 2.612 73 T HA 0.849 5.199 4.350 -0.001 0.000 0.296 73 T C -0.184 174.497 174.700 -0.031 0.000 1.148 73 T CA 0.211 62.291 62.100 -0.033 0.000 1.077 73 T CB 1.696 70.543 68.868 -0.034 0.000 1.591 73 T HN 0.801 nan 8.240 nan 0.000 0.479 74 G N -0.992 107.781 108.800 -0.045 0.000 2.899 74 G HA2 0.591 4.551 3.960 -0.001 0.000 0.137 74 G HA3 0.591 4.551 3.960 -0.001 0.000 0.137 74 G C 0.641 175.501 174.900 -0.067 0.000 1.198 74 G CA 0.468 45.539 45.100 -0.047 0.000 1.126 74 G HN 1.908 nan 8.290 nan 0.000 0.589 75 G N -0.344 108.396 108.800 -0.101 0.000 2.740 75 G HA2 0.197 4.156 3.960 -0.001 0.000 0.250 75 G HA3 0.197 4.156 3.960 -0.001 0.000 0.250 75 G C -0.144 174.676 174.900 -0.134 0.000 1.358 75 G CA 0.796 45.820 45.100 -0.126 0.000 0.897 75 G HN 1.398 nan 8.290 nan 0.000 0.567 76 E N 1.217 121.325 120.200 -0.153 0.000 2.055 76 E HA 0.514 4.863 4.350 -0.001 0.000 0.274 76 E C -0.698 175.840 176.600 -0.105 0.000 0.949 76 E CA -1.971 54.335 56.400 -0.156 0.000 0.775 76 E CB 1.288 30.857 29.700 -0.217 0.000 1.097 76 E HN 0.157 nan 8.360 nan 0.000 0.404 77 P HA -0.159 nan 4.420 nan 0.000 0.219 77 P C 1.057 178.327 177.300 -0.050 0.000 1.146 77 P CA 0.953 64.023 63.100 -0.050 0.000 0.808 77 P CB 0.256 31.930 31.700 -0.044 0.000 0.779 78 L N -1.723 119.472 121.223 -0.047 0.000 2.362 78 L HA -0.021 4.319 4.340 -0.001 0.000 0.219 78 L C 2.676 179.525 176.870 -0.034 0.000 1.134 78 L CA 0.943 55.768 54.840 -0.025 0.000 0.807 78 L CB -0.813 41.282 42.059 0.060 0.000 0.927 78 L HN -0.050 nan 8.230 nan 0.000 0.447 79 M N -0.592 118.982 119.600 -0.043 0.000 2.476 79 M HA -0.086 4.394 4.480 -0.001 0.000 0.262 79 M C 0.907 177.182 176.300 -0.042 0.000 1.079 79 M CA 0.472 55.748 55.300 -0.041 0.000 1.104 79 M CB 0.061 32.616 32.600 -0.075 0.000 1.409 79 M HN 0.009 nan 8.290 nan 0.000 0.467 80 R N 1.768 122.247 120.500 -0.034 0.000 2.296 80 R HA 0.133 4.472 4.340 -0.001 0.000 0.323 80 R C -0.300 176.005 176.300 0.007 0.000 1.067 80 R CA 0.005 56.113 56.100 0.013 0.000 0.946 80 R CB 0.121 30.471 30.300 0.083 0.000 0.991 80 R HN 0.118 nan 8.270 nan 0.000 0.448 81 R N 3.429 123.935 120.500 0.010 0.000 2.537 81 R HA -0.098 4.242 4.340 -0.001 0.000 0.281 81 R C -0.557 175.809 176.300 0.110 0.000 0.988 81 R CA 0.913 57.019 56.100 0.010 0.000 1.077 81 R CB 0.228 30.529 30.300 0.002 0.000 0.932 81 R HN 0.798 nan 8.270 nan 0.000 0.409 82 D N 2.902 123.338 120.400 0.060 0.000 2.772 82 D HA -0.217 4.422 4.640 -0.001 0.000 0.233 82 D C 0.864 177.258 176.300 0.158 0.000 1.143 82 D CA 0.839 54.916 54.000 0.129 0.000 0.700 82 D CB -0.828 40.100 40.800 0.212 0.000 1.076 82 D HN 0.468 nan 8.370 nan 0.000 0.430 83 L N 1.256 122.482 121.223 0.005 0.000 2.129 83 L HA -0.197 4.143 4.340 -0.001 0.000 0.212 83 L C 2.193 178.913 176.870 -0.251 0.000 1.087 83 L CA 2.594 57.345 54.840 -0.148 0.000 0.757 83 L CB -0.279 41.703 42.059 -0.128 0.000 0.896 83 L HN 0.274 nan 8.230 nan 0.000 0.434 84 D N -1.379 118.943 120.400 -0.131 0.000 2.221 84 D HA -0.190 4.450 4.640 -0.001 0.000 0.204 84 D C 1.888 178.115 176.300 -0.122 0.000 0.982 84 D CA 1.659 55.601 54.000 -0.097 0.000 0.857 84 D CB -0.602 40.185 40.800 -0.021 0.000 0.934 84 D HN 0.341 nan 8.370 nan 0.000 0.475 85 V N 0.827 120.669 119.914 -0.120 0.000 2.358 85 V HA -0.204 3.915 4.120 -0.001 0.000 0.246 85 V C 2.646 178.573 176.094 -0.277 0.000 1.047 85 V CA 1.211 63.455 62.300 -0.094 0.000 1.035 85 V CB -0.646 31.241 31.823 0.107 0.000 0.658 85 V HN 0.157 nan 8.190 nan 0.000 0.452 86 L N -0.035 120.754 121.223 -0.723 0.000 2.017 86 L HA -0.130 4.210 4.340 -0.001 0.000 0.208 86 L C 2.269 178.938 176.870 -0.335 0.000 1.073 86 L CA 1.946 56.360 54.840 -0.711 0.000 0.745 86 L CB -0.602 40.794 42.059 -1.106 0.000 0.894 86 L HN 0.137 nan 8.230 nan 0.000 0.432 87 I N 0.280 120.684 120.570 -0.277 0.000 2.248 87 I HA -0.290 3.879 4.170 -0.001 0.000 0.248 87 I C 2.668 178.709 176.117 -0.126 0.000 1.107 87 I CA 1.552 62.751 61.300 -0.168 0.000 1.373 87 I CB -2.032 35.888 38.000 -0.134 0.000 1.055 87 I HN 0.395 nan 8.210 nan 0.000 0.418 88 A N 0.685 123.435 122.820 -0.117 0.000 1.930 88 A HA -0.186 4.133 4.320 -0.001 0.000 0.217 88 A C 2.347 179.895 177.584 -0.061 0.000 1.175 88 A CA 1.333 53.325 52.037 -0.075 0.000 0.627 88 A CB -0.407 18.562 19.000 -0.051 0.000 0.815 88 A HN 0.375 nan 8.150 nan 0.000 0.443 89 K N -0.249 120.111 120.400 -0.068 0.000 2.097 89 K HA 0.055 4.375 4.320 -0.001 0.000 0.205 89 K C 1.720 178.298 176.600 -0.038 0.000 1.050 89 K CA 1.130 57.395 56.287 -0.036 0.000 0.938 89 K CB -0.304 32.186 32.500 -0.017 0.000 0.718 89 K HN 0.443 nan 8.250 nan 0.000 0.442 90 L N 0.950 122.137 121.223 -0.060 0.000 2.156 90 L HA -0.119 4.221 4.340 -0.001 0.000 0.208 90 L C 2.178 179.019 176.870 -0.048 0.000 1.095 90 L CA 0.848 55.658 54.840 -0.050 0.000 0.770 90 L CB -0.453 41.565 42.059 -0.068 0.000 0.914 90 L HN 0.324 nan 8.230 nan 0.000 0.439 91 N N -0.077 118.588 118.700 -0.058 0.000 2.520 91 N HA -0.163 4.577 4.740 -0.001 0.000 0.185 91 N C 1.253 176.739 175.510 -0.041 0.000 1.068 91 N CA 0.482 53.498 53.050 -0.056 0.000 0.911 91 N CB 0.285 38.732 38.487 -0.067 0.000 0.961 91 N HN 0.387 nan 8.380 nan 0.000 0.446 92 Q N 0.237 120.018 119.800 -0.032 0.000 2.320 92 Q HA 0.199 4.539 4.340 -0.001 0.000 0.201 92 Q C -0.212 175.779 176.000 -0.014 0.000 0.910 92 Q CA 0.122 55.912 55.803 -0.021 0.000 0.946 92 Q CB 0.660 29.390 28.738 -0.013 0.000 1.062 92 Q HN 0.433 nan 8.270 nan 0.000 0.503 93 I N 2.083 122.643 120.570 -0.016 0.000 2.312 93 I HA 0.114 4.283 4.170 -0.001 0.000 0.290 93 I C -0.242 175.867 176.117 -0.012 0.000 1.008 93 I CA -0.787 60.508 61.300 -0.008 0.000 1.226 93 I CB 1.092 39.090 38.000 -0.002 0.000 1.371 93 I HN -0.243 nan 8.210 nan 0.000 0.468 94 D N 5.454 125.848 120.400 -0.009 0.000 2.533 94 D HA 0.166 4.805 4.640 -0.001 0.000 0.236 94 D C 1.161 177.454 176.300 -0.013 0.000 1.137 94 D CA 1.314 55.307 54.000 -0.011 0.000 0.867 94 D CB 1.110 41.906 40.800 -0.007 0.000 1.170 94 D HN 0.930 nan 8.370 nan 0.000 0.474 95 G N 1.897 110.686 108.800 -0.019 0.000 2.284 95 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.230 95 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.230 95 G C 0.342 175.222 174.900 -0.032 0.000 1.021 95 G CA -0.403 44.683 45.100 -0.024 0.000 0.619 95 G HN 0.481 nan 8.290 nan 0.000 0.510 96 I N 2.192 122.743 120.570 -0.032 0.000 2.452 96 I HA 0.272 4.441 4.170 -0.001 0.000 0.287 96 I C 1.235 177.326 176.117 -0.045 0.000 1.079 96 I CA 0.289 61.564 61.300 -0.041 0.000 1.387 96 I CB 0.843 38.820 38.000 -0.039 0.000 1.404 96 I HN 0.389 nan 8.210 nan 0.000 0.522 97 E N 3.234 123.403 120.200 -0.051 0.000 2.340 97 E HA 0.078 4.428 4.350 -0.001 0.000 0.198 97 E C -0.488 176.080 176.600 -0.053 0.000 0.961 97 E CA 0.335 56.705 56.400 -0.050 0.000 0.905 97 E CB 0.615 30.284 29.700 -0.053 0.000 0.884 97 E HN 0.574 nan 8.360 nan 0.000 0.491 98 D N 0.351 120.717 120.400 -0.056 0.000 2.964 98 D HA 0.372 5.011 4.640 -0.001 0.000 0.234 98 D C -0.775 175.491 176.300 -0.057 0.000 1.223 98 D CA -0.346 53.621 54.000 -0.055 0.000 0.889 98 D CB 2.359 43.128 40.800 -0.052 0.000 1.609 98 D HN -0.064 nan 8.370 nan 0.000 0.523 99 I N 1.048 121.583 120.570 -0.057 0.000 2.466 99 I HA 0.563 4.733 4.170 -0.001 0.000 0.289 99 I C 0.447 176.533 176.117 -0.052 0.000 1.026 99 I CA -0.672 60.593 61.300 -0.059 0.000 1.078 99 I CB 2.309 40.269 38.000 -0.067 0.000 1.249 99 I HN 0.287 nan 8.210 nan 0.000 0.429 100 G N 5.407 114.179 108.800 -0.046 0.000 2.519 100 G HA2 0.750 4.709 3.960 -0.001 0.000 0.307 100 G HA3 0.750 4.709 3.960 -0.001 0.000 0.307 100 G C -1.954 172.924 174.900 -0.036 0.000 1.266 100 G CA -0.561 44.517 45.100 -0.036 0.000 0.970 100 G HN 0.439 nan 8.290 nan 0.000 0.481 101 L N 0.920 122.126 121.223 -0.029 0.000 2.385 101 L HA 0.810 5.150 4.340 -0.001 0.000 0.273 101 L C 0.043 176.898 176.870 -0.024 0.000 0.990 101 L CA -0.450 54.373 54.840 -0.029 0.000 0.821 101 L CB 2.588 44.632 42.059 -0.025 0.000 1.279 101 L HN 0.640 nan 8.230 nan 0.000 0.412 102 T N 1.961 116.498 114.554 -0.028 0.000 2.792 102 T HA 0.718 5.068 4.350 -0.001 0.000 0.280 102 T C -0.598 174.078 174.700 -0.040 0.000 0.990 102 T CA -0.190 61.893 62.100 -0.028 0.000 0.960 102 T CB 1.189 70.043 68.868 -0.022 0.000 0.939 102 T HN 0.827 nan 8.240 nan 0.000 0.439 103 T N 2.548 117.078 114.554 -0.040 0.000 2.894 103 T HA 0.371 4.720 4.350 -0.001 0.000 0.309 103 T C 0.930 175.589 174.700 -0.068 0.000 1.208 103 T CA -0.576 61.487 62.100 -0.062 0.000 1.016 103 T CB 1.249 70.094 68.868 -0.038 0.000 1.192 103 T HN 0.736 nan 8.240 nan 0.000 0.491 104 N N 1.856 120.467 118.700 -0.148 0.000 2.550 104 N HA 0.184 4.924 4.740 -0.001 0.000 0.186 104 N C 1.561 177.043 175.510 -0.046 0.000 1.110 104 N CA 1.403 54.360 53.050 -0.154 0.000 0.912 104 N CB -0.300 37.830 38.487 -0.595 0.000 0.968 104 N HN 1.180 nan 8.380 nan 0.000 0.448 105 G N -0.278 108.499 108.800 -0.039 0.000 2.205 105 G HA2 -0.338 3.621 3.960 -0.001 0.000 0.261 105 G HA3 -0.338 3.621 3.960 -0.001 0.000 0.261 105 G C 0.687 175.618 174.900 0.053 0.000 0.980 105 G CA 0.471 45.590 45.100 0.032 0.000 0.632 105 G HN 0.404 nan 8.290 nan 0.000 0.533 106 L N 0.486 121.724 121.223 0.025 0.000 2.042 106 L HA 0.182 4.522 4.340 -0.001 0.000 0.210 106 L C 2.255 179.150 176.870 0.042 0.000 1.076 106 L CA 2.421 57.305 54.840 0.073 0.000 0.749 106 L CB -0.244 41.867 42.059 0.087 0.000 0.893 106 L HN 0.418 nan 8.230 nan 0.000 0.432 107 L N -1.167 120.073 121.223 0.028 0.000 2.653 107 L HA 0.050 4.389 4.340 -0.001 0.000 0.232 107 L C 1.820 178.716 176.870 0.043 0.000 1.169 107 L CA -0.270 54.586 54.840 0.027 0.000 0.951 107 L CB -0.229 41.894 42.059 0.106 0.000 1.181 107 L HN 0.276 nan 8.230 nan 0.000 0.460 108 L N -0.279 120.988 121.223 0.073 0.000 2.093 108 L HA -0.171 4.168 4.340 -0.001 0.000 0.208 108 L C 2.478 179.447 176.870 0.165 0.000 1.085 108 L CA 1.355 56.281 54.840 0.142 0.000 0.755 108 L CB -0.230 41.931 42.059 0.170 0.000 0.904 108 L HN 0.308 nan 8.230 nan 0.000 0.435 109 K N 0.034 120.428 120.400 -0.010 0.000 2.097 109 K HA -0.246 4.073 4.320 -0.001 0.000 0.206 109 K C 2.127 178.568 176.600 -0.266 0.000 1.049 109 K CA 1.350 57.419 56.287 -0.363 0.000 0.933 109 K CB -0.060 32.182 32.500 -0.430 0.000 0.717 109 K HN 0.126 nan 8.250 nan 0.000 0.442 110 K N -0.114 120.142 120.400 -0.241 0.000 2.057 110 K HA -0.128 4.192 4.320 -0.001 0.000 0.206 110 K C 1.473 177.833 176.600 -0.399 0.000 1.050 110 K CA 1.276 57.324 56.287 -0.400 0.000 0.935 110 K CB 0.202 32.339 32.500 -0.605 0.000 0.715 110 K HN 0.222 nan 8.250 nan 0.000 0.439 111 H N -2.550 116.553 119.070 0.055 0.000 3.241 111 H HA 0.220 4.775 4.556 -0.001 0.000 0.260 111 H C 1.627 177.019 175.328 0.106 0.000 1.084 111 H CA 0.522 56.611 56.048 0.068 0.000 1.203 111 H CB 0.611 30.400 29.762 0.046 0.000 1.524 111 H HN 0.315 nan 8.280 nan 0.000 0.521 112 G N 1.208 110.164 108.800 0.261 0.000 2.440 112 G HA2 -0.328 3.631 3.960 -0.001 0.000 0.218 112 G HA3 -0.328 3.631 3.960 -0.001 0.000 0.218 112 G C 1.712 176.740 174.900 0.214 0.000 1.154 112 G CA 1.155 46.405 45.100 0.248 0.000 0.767 112 G HN 0.281 nan 8.290 nan 0.000 0.552 113 Q N 0.438 120.373 119.800 0.225 0.000 2.046 113 Q HA 0.022 4.361 4.340 -0.001 0.000 0.200 113 Q C 2.460 178.569 176.000 0.182 0.000 0.975 113 Q CA 1.757 57.660 55.803 0.167 0.000 0.836 113 Q CB -0.343 28.484 28.738 0.148 0.000 0.896 113 Q HN 0.475 nan 8.270 nan 0.000 0.428 114 K N -0.570 119.927 120.400 0.163 0.000 2.063 114 K HA -0.130 4.189 4.320 -0.001 0.000 0.208 114 K C 1.979 178.645 176.600 0.109 0.000 1.048 114 K CA 1.501 57.866 56.287 0.131 0.000 0.928 114 K CB -0.164 32.416 32.500 0.134 0.000 0.713 114 K HN 0.226 nan 8.250 nan 0.000 0.442 115 L N -0.837 120.457 121.223 0.118 0.000 2.044 115 L HA -0.176 4.163 4.340 -0.001 0.000 0.205 115 L C 2.288 179.198 176.870 0.066 0.000 1.075 115 L CA 1.188 56.068 54.840 0.067 0.000 0.747 115 L CB -0.578 41.520 42.059 0.065 0.000 0.903 115 L HN 0.214 nan 8.230 nan 0.000 0.435 116 Y N 1.315 121.618 120.300 0.005 0.000 2.114 116 Y HA -0.362 4.187 4.550 -0.001 0.000 0.282 116 Y C 2.299 178.194 175.900 -0.008 0.000 1.165 116 Y CA 2.001 60.095 58.100 -0.009 0.000 1.148 116 Y CB -0.158 38.292 38.460 -0.017 0.000 0.972 116 Y HN 0.237 nan 8.280 nan 0.000 0.504 117 D N -0.026 120.503 120.400 0.216 0.000 2.144 117 D HA -0.141 4.499 4.640 -0.001 0.000 0.199 117 D C 2.051 178.347 176.300 -0.008 0.000 0.984 117 D CA 1.436 55.516 54.000 0.132 0.000 0.834 117 D CB -0.472 40.406 40.800 0.130 0.000 0.955 117 D HN 0.479 nan 8.370 nan 0.000 0.465 118 A N -0.676 122.130 122.820 -0.024 0.000 2.238 118 A HA 0.399 4.718 4.320 -0.001 0.000 0.208 118 A C 1.701 179.223 177.584 -0.103 0.000 1.177 118 A CA 1.258 53.262 52.037 -0.055 0.000 0.804 118 A CB 0.048 19.020 19.000 -0.047 0.000 0.823 118 A HN 0.287 nan 8.150 nan 0.000 0.482 119 G N -1.813 106.885 108.800 -0.170 0.000 2.205 119 G HA2 -0.122 3.837 3.960 -0.001 0.000 0.180 119 G HA3 -0.122 3.837 3.960 -0.001 0.000 0.180 119 G C 0.050 174.825 174.900 -0.209 0.000 1.004 119 G CA -0.051 44.924 45.100 -0.209 0.000 0.670 119 G HN 0.380 nan 8.290 nan 0.000 0.496 120 L N 0.890 122.008 121.223 -0.175 0.000 2.416 120 L HA 0.502 4.842 4.340 -0.001 0.000 0.272 120 L C 1.195 177.982 176.870 -0.138 0.000 1.161 120 L CA -0.181 54.587 54.840 -0.120 0.000 0.845 120 L CB 0.688 42.714 42.059 -0.056 0.000 1.119 120 L HN 0.129 nan 8.230 nan 0.000 0.464 121 R N 3.628 124.074 120.500 -0.090 0.000 2.556 121 R HA 0.278 4.618 4.340 -0.001 0.000 0.276 121 R C -0.296 175.998 176.300 -0.009 0.000 0.931 121 R CA 0.077 56.144 56.100 -0.055 0.000 1.061 121 R CB 0.711 30.964 30.300 -0.079 0.000 1.432 121 R HN 0.589 nan 8.270 nan 0.000 0.547 122 R N 0.885 121.375 120.500 -0.016 0.000 2.574 122 R HA 0.556 4.895 4.340 -0.001 0.000 0.288 122 R C -0.536 175.759 176.300 -0.008 0.000 1.004 122 R CA -0.548 55.546 56.100 -0.010 0.000 0.895 122 R CB 2.481 32.770 30.300 -0.019 0.000 1.191 122 R HN 0.002 nan 8.270 nan 0.000 0.444 123 I N -0.743 119.826 120.570 -0.003 0.000 2.730 123 I HA 0.566 4.736 4.170 -0.001 0.000 0.298 123 I C -1.181 174.928 176.117 -0.013 0.000 1.089 123 I CA -1.107 60.190 61.300 -0.004 0.000 1.041 123 I CB 2.617 40.623 38.000 0.010 0.000 1.235 123 I HN 0.305 nan 8.210 nan 0.000 0.423 124 N N 4.373 123.061 118.700 -0.019 0.000 2.443 124 N HA 0.442 5.181 4.740 -0.001 0.000 0.269 124 N C -0.985 174.507 175.510 -0.030 0.000 0.985 124 N CA -0.421 52.611 53.050 -0.031 0.000 0.921 124 N CB 2.497 40.969 38.487 -0.026 0.000 1.195 124 N HN 0.456 nan 8.380 nan 0.000 0.492 125 V N 1.729 121.617 119.914 -0.042 0.000 2.364 125 V HA 0.242 4.362 4.120 -0.001 0.000 0.272 125 V C 0.351 176.426 176.094 -0.031 0.000 1.036 125 V CA -0.528 61.756 62.300 -0.026 0.000 0.880 125 V CB 0.983 32.798 31.823 -0.013 0.000 0.991 125 V HN 0.546 nan 8.190 nan 0.000 0.460 126 S N 6.164 121.869 115.700 0.009 0.000 2.474 126 S HA 0.568 5.037 4.470 -0.001 0.000 0.276 126 S C -0.441 174.223 174.600 0.106 0.000 1.227 126 S CA -0.239 57.992 58.200 0.052 0.000 1.050 126 S CB 0.580 63.833 63.200 0.087 0.000 0.939 126 S HN 0.531 nan 8.310 nan 0.000 0.490 127 L N 3.544 124.805 121.223 0.063 0.000 2.555 127 L HA 0.478 4.817 4.340 -0.001 0.000 0.264 127 L C -0.506 176.384 176.870 0.034 0.000 0.972 127 L CA -0.160 54.687 54.840 0.011 0.000 0.876 127 L CB 1.637 43.632 42.059 -0.107 0.000 1.216 127 L HN 0.389 nan 8.230 nan 0.000 0.415 128 D N 3.327 123.835 120.400 0.179 0.000 2.349 128 D HA 0.493 5.132 4.640 -0.001 0.000 0.215 128 D C 0.227 176.616 176.300 0.149 0.000 1.016 128 D CA 1.132 55.259 54.000 0.212 0.000 0.870 128 D CB 0.736 41.734 40.800 0.330 0.000 0.917 128 D HN 0.583 nan 8.370 nan 0.000 0.524 129 A N -0.337 122.496 122.820 0.022 0.000 2.608 129 A HA 0.520 4.840 4.320 -0.001 0.000 0.292 129 A C -0.356 177.118 177.584 -0.183 0.000 1.066 129 A CA -0.614 51.421 52.037 -0.004 0.000 0.676 129 A CB 0.545 19.615 19.000 0.116 0.000 1.277 129 A HN 0.030 nan 8.150 nan 0.000 0.413 130 I N -0.447 120.055 120.570 -0.113 0.000 4.139 130 I HA 0.176 4.345 4.170 -0.001 0.000 0.335 130 I C 0.059 176.098 176.117 -0.131 0.000 1.327 130 I CA 0.230 61.419 61.300 -0.185 0.000 1.112 130 I CB 0.084 37.972 38.000 -0.186 0.000 1.058 130 I HN 0.811 nan 8.210 nan 0.000 0.396 131 D N 0.371 120.738 120.400 -0.055 0.000 2.264 131 D HA 0.024 4.663 4.640 -0.001 0.000 0.250 131 D C 0.846 177.163 176.300 0.028 0.000 1.113 131 D CA -0.117 53.872 54.000 -0.019 0.000 0.871 131 D CB 1.071 41.870 40.800 -0.002 0.000 1.167 131 D HN 0.013 nan 8.370 nan 0.000 0.447 132 D N 1.903 122.318 120.400 0.025 0.000 2.117 132 D HA -0.121 4.518 4.640 -0.001 0.000 0.197 132 D C 1.655 177.995 176.300 0.068 0.000 0.987 132 D CA 1.197 55.235 54.000 0.063 0.000 0.829 132 D CB -0.085 40.734 40.800 0.031 0.000 0.961 132 D HN 0.455 nan 8.370 nan 0.000 0.460 133 T N 1.538 116.112 114.554 0.034 0.000 2.701 133 T HA -0.076 4.273 4.350 -0.001 0.000 0.263 133 T C 2.095 176.808 174.700 0.023 0.000 1.040 133 T CA 0.274 62.384 62.100 0.016 0.000 1.147 133 T CB -0.393 68.479 68.868 0.006 0.000 0.865 133 T HN 0.100 nan 8.240 nan 0.000 0.426 134 L N -0.006 121.242 121.223 0.041 0.000 1.990 134 L HA -0.158 4.181 4.340 -0.001 0.000 0.213 134 L C 2.356 179.286 176.870 0.101 0.000 1.072 134 L CA 1.913 56.786 54.840 0.056 0.000 0.755 134 L CB -0.442 41.654 42.059 0.062 0.000 0.889 134 L HN 0.234 nan 8.230 nan 0.000 0.432 135 F N 0.802 120.725 119.950 -0.046 0.000 2.134 135 F HA -0.267 4.260 4.527 -0.001 0.000 0.299 135 F C 2.635 178.365 175.800 -0.117 0.000 1.097 135 F CA 1.667 59.628 58.000 -0.065 0.000 1.264 135 F CB -0.498 38.467 39.000 -0.059 0.000 1.001 135 F HN 0.181 nan 8.300 nan 0.000 0.479 136 Q N -0.412 119.307 119.800 -0.135 0.000 2.135 136 Q HA -0.216 4.124 4.340 -0.001 0.000 0.204 136 Q C 2.406 178.269 176.000 -0.229 0.000 0.981 136 Q CA 2.176 57.828 55.803 -0.250 0.000 0.856 136 Q CB -0.485 28.180 28.738 -0.122 0.000 0.902 136 Q HN 0.546 nan 8.270 nan 0.000 0.425 137 S N -0.107 115.516 115.700 -0.129 0.000 2.447 137 S HA -0.079 4.391 4.470 -0.001 0.000 0.233 137 S C 1.810 176.339 174.600 -0.118 0.000 1.006 137 S CA 0.662 58.803 58.200 -0.097 0.000 0.957 137 S CB -0.231 62.943 63.200 -0.044 0.000 0.773 137 S HN 0.289 nan 8.310 nan 0.000 0.507 138 I N 2.838 123.313 120.570 -0.157 0.000 2.385 138 I HA -0.069 4.100 4.170 -0.001 0.000 0.244 138 I C 2.454 178.401 176.117 -0.284 0.000 1.089 138 I CA 1.226 62.440 61.300 -0.142 0.000 1.410 138 I CB -0.552 37.429 38.000 -0.032 0.000 1.117 138 I HN 0.426 nan 8.210 nan 0.000 0.429 139 N N 0.322 118.669 118.700 -0.589 0.000 2.381 139 N HA -0.204 4.535 4.740 -0.001 0.000 0.182 139 N C 0.638 175.871 175.510 -0.463 0.000 1.025 139 N CA 0.890 53.502 53.050 -0.731 0.000 0.888 139 N CB -0.496 36.986 38.487 -1.675 0.000 0.965 139 N HN 0.227 nan 8.380 nan 0.000 0.438 140 N N -0.743 117.744 118.700 -0.356 0.000 2.753 140 N HA -0.177 4.562 4.740 -0.001 0.000 0.251 140 N C -0.559 174.838 175.510 -0.189 0.000 1.097 140 N CA 0.653 53.577 53.050 -0.211 0.000 0.786 140 N CB -0.533 37.875 38.487 -0.131 0.000 1.137 140 N HN 0.483 nan 8.380 nan 0.000 0.566 141 R N 0.292 120.627 120.500 -0.275 0.000 2.629 141 R HA 0.167 4.506 4.340 -0.001 0.000 0.408 141 R C 0.215 176.410 176.300 -0.175 0.000 1.057 141 R CA -0.281 55.712 56.100 -0.178 0.000 1.119 141 R CB -0.226 29.999 30.300 -0.125 0.000 1.403 141 R HN 0.275 nan 8.270 nan 0.000 0.576 142 N N 0.266 118.845 118.700 -0.202 0.000 2.776 142 N HA -0.164 4.575 4.740 -0.001 0.000 0.250 142 N C -0.645 174.786 175.510 -0.132 0.000 1.112 142 N CA 0.614 53.580 53.050 -0.140 0.000 0.733 142 N CB -0.577 37.864 38.487 -0.076 0.000 1.097 142 N HN 0.144 nan 8.380 nan 0.000 0.558 143 I N 1.041 121.470 120.570 -0.235 0.000 2.342 143 I HA 0.161 4.330 4.170 -0.001 0.000 0.291 143 I C 0.903 177.006 176.117 -0.023 0.000 1.010 143 I CA -0.187 61.035 61.300 -0.129 0.000 1.308 143 I CB 1.007 38.908 38.000 -0.165 0.000 1.400 143 I HN 0.020 nan 8.210 nan 0.000 0.488 144 K N 4.076 124.538 120.400 0.104 0.000 2.185 144 K HA 0.408 4.728 4.320 -0.001 0.000 0.271 144 K C 0.990 177.760 176.600 0.283 0.000 1.013 144 K CA -0.342 56.049 56.287 0.174 0.000 0.943 144 K CB 1.328 33.875 32.500 0.078 0.000 0.998 144 K HN 0.684 nan 8.250 nan 0.000 0.468 145 A N 2.182 125.136 122.820 0.225 0.000 1.933 145 A HA -0.136 4.184 4.320 -0.001 0.000 0.218 145 A C 1.970 179.501 177.584 -0.089 0.000 1.175 145 A CA 1.785 53.747 52.037 -0.125 0.000 0.628 145 A CB -0.697 18.114 19.000 -0.315 0.000 0.814 145 A HN 0.834 nan 8.150 nan 0.000 0.444 146 T N 0.005 114.535 114.554 -0.041 0.000 2.759 146 T HA -0.142 4.207 4.350 -0.001 0.000 0.269 146 T C 1.951 176.656 174.700 0.008 0.000 1.042 146 T CA 1.962 64.038 62.100 -0.040 0.000 1.140 146 T CB -0.551 68.304 68.868 -0.021 0.000 0.864 146 T HN 0.582 nan 8.240 nan 0.000 0.455 147 T N 2.438 117.023 114.554 0.051 0.000 2.708 147 T HA -0.037 4.312 4.350 -0.001 0.000 0.266 147 T C 1.917 176.670 174.700 0.088 0.000 1.037 147 T CA 0.798 62.942 62.100 0.073 0.000 1.146 147 T CB -0.271 68.659 68.868 0.103 0.000 0.865 147 T HN 0.230 nan 8.240 nan 0.000 0.435 148 I N 1.324 121.957 120.570 0.105 0.000 2.286 148 I HA -0.073 4.097 4.170 -0.001 0.000 0.248 148 I C 2.301 178.465 176.117 0.078 0.000 1.115 148 I CA 1.099 62.462 61.300 0.104 0.000 1.392 148 I CB -1.472 36.582 38.000 0.090 0.000 1.065 148 I HN 0.285 nan 8.210 nan 0.000 0.418 149 L N 0.268 121.506 121.223 0.026 0.000 2.083 149 L HA -0.192 4.148 4.340 -0.001 0.000 0.209 149 L C 2.455 179.390 176.870 0.109 0.000 1.083 149 L CA 1.327 56.196 54.840 0.048 0.000 0.752 149 L CB -0.599 41.403 42.059 -0.095 0.000 0.899 149 L HN 0.253 nan 8.230 nan 0.000 0.433 150 E N -0.540 119.709 120.200 0.083 0.000 2.150 150 E HA -0.206 4.144 4.350 -0.001 0.000 0.193 150 E C 2.328 179.006 176.600 0.130 0.000 0.985 150 E CA 0.731 57.188 56.400 0.095 0.000 0.814 150 E CB 0.059 29.796 29.700 0.061 0.000 0.752 150 E HN 0.446 nan 8.360 nan 0.000 0.466 151 Q N 0.343 120.218 119.800 0.125 0.000 2.046 151 Q HA -0.125 4.214 4.340 -0.001 0.000 0.200 151 Q C 2.354 178.465 176.000 0.185 0.000 0.975 151 Q CA 1.012 56.909 55.803 0.157 0.000 0.836 151 Q CB -0.226 28.588 28.738 0.126 0.000 0.896 151 Q HN 0.400 nan 8.270 nan 0.000 0.428 152 I N 1.383 122.051 120.570 0.163 0.000 2.163 152 I HA -0.297 3.873 4.170 -0.001 0.000 0.243 152 I C 1.691 177.899 176.117 0.152 0.000 1.085 152 I CA 1.380 62.780 61.300 0.166 0.000 1.347 152 I CB -0.280 37.861 38.000 0.235 0.000 1.044 152 I HN 0.097 nan 8.210 nan 0.000 0.408 153 D N -0.290 120.206 120.400 0.160 0.000 2.144 153 D HA -0.210 4.429 4.640 -0.001 0.000 0.200 153 D C 1.908 178.274 176.300 0.109 0.000 0.978 153 D CA 1.129 55.203 54.000 0.122 0.000 0.833 153 D CB -0.330 40.540 40.800 0.116 0.000 0.961 153 D HN 0.374 nan 8.370 nan 0.000 0.470 154 Y N 1.596 121.917 120.300 0.035 0.000 2.181 154 Y HA -0.175 4.375 4.550 -0.001 0.000 0.288 154 Y C 2.186 178.094 175.900 0.012 0.000 1.146 154 Y CA 1.703 59.812 58.100 0.015 0.000 1.164 154 Y CB -0.323 38.143 38.460 0.010 0.000 0.982 154 Y HN -0.055 nan 8.280 nan 0.000 0.515 155 A N -0.162 122.612 122.820 -0.077 0.000 1.877 155 A HA -0.218 4.102 4.320 -0.001 0.000 0.216 155 A C 2.330 179.818 177.584 -0.160 0.000 1.186 155 A CA 2.676 54.621 52.037 -0.152 0.000 0.620 155 A CB -1.613 17.395 19.000 0.014 0.000 0.822 155 A HN 0.628 nan 8.150 nan 0.000 0.443 156 T N -1.274 113.237 114.554 -0.073 0.000 2.746 156 T HA -0.207 4.142 4.350 -0.001 0.000 0.267 156 T C 2.089 176.721 174.700 -0.114 0.000 1.039 156 T CA 2.204 64.270 62.100 -0.056 0.000 1.142 156 T CB -1.022 67.845 68.868 -0.001 0.000 0.866 156 T HN 0.785 nan 8.240 nan 0.000 0.444 157 S N 2.696 118.304 115.700 -0.153 0.000 2.419 157 S HA -0.067 4.402 4.470 -0.001 0.000 0.233 157 S C 2.068 176.513 174.600 -0.258 0.000 1.016 157 S CA 1.010 59.110 58.200 -0.166 0.000 0.974 157 S CB -1.089 62.042 63.200 -0.116 0.000 0.786 157 S HN 0.865 nan 8.310 nan 0.000 0.492 158 I N -2.785 117.542 120.570 -0.404 0.000 3.793 158 I HA 0.558 4.727 4.170 -0.001 0.000 0.315 158 I C 1.369 177.201 176.117 -0.475 0.000 1.275 158 I CA 0.226 61.242 61.300 -0.474 0.000 1.214 158 I CB -0.271 37.361 38.000 -0.612 0.000 1.018 158 I HN 0.375 nan 8.210 nan 0.000 0.439 159 G N 1.713 110.371 108.800 -0.238 0.000 2.138 159 G HA2 -0.160 3.799 3.960 -0.001 0.000 0.193 159 G HA3 -0.160 3.799 3.960 -0.001 0.000 0.193 159 G C -0.126 174.846 174.900 0.119 0.000 0.998 159 G CA -0.276 44.792 45.100 -0.054 0.000 0.668 159 G HN 0.319 nan 8.290 nan 0.000 0.516 160 L N 0.936 122.193 121.223 0.057 0.000 2.371 160 L HA 0.346 4.685 4.340 -0.001 0.000 0.272 160 L C 0.907 177.800 176.870 0.038 0.000 1.124 160 L CA -0.710 54.181 54.840 0.084 0.000 0.816 160 L CB 0.970 43.063 42.059 0.057 0.000 1.129 160 L HN 0.264 nan 8.230 nan 0.000 0.448 161 N N 2.041 120.762 118.700 0.034 0.000 2.458 161 N HA 0.238 4.977 4.740 -0.001 0.000 0.270 161 N C -1.291 174.227 175.510 0.013 0.000 1.102 161 N CA -0.353 52.709 53.050 0.019 0.000 0.967 161 N CB 1.268 39.761 38.487 0.011 0.000 1.078 161 N HN 0.224 nan 8.380 nan 0.000 0.471 162 V N 4.000 123.923 119.914 0.014 0.000 2.459 162 V HA 0.385 4.504 4.120 -0.001 0.000 0.295 162 V C -0.061 176.020 176.094 -0.022 0.000 1.029 162 V CA -0.660 61.643 62.300 0.004 0.000 0.874 162 V CB 1.598 33.436 31.823 0.026 0.000 0.985 162 V HN 0.604 nan 8.190 nan 0.000 0.438 163 K N 2.870 123.241 120.400 -0.049 0.000 2.281 163 K HA 0.846 5.165 4.320 -0.001 0.000 0.242 163 K C -1.442 175.064 176.600 -0.157 0.000 0.971 163 K CA -0.848 55.383 56.287 -0.094 0.000 0.834 163 K CB 2.649 35.115 32.500 -0.056 0.000 1.181 163 K HN 0.398 nan 8.250 nan 0.000 0.435 164 V N 1.655 121.409 119.914 -0.267 0.000 2.604 164 V HA 0.302 4.421 4.120 -0.001 0.000 0.305 164 V C -0.847 175.080 176.094 -0.279 0.000 1.043 164 V CA -0.975 61.123 62.300 -0.337 0.000 0.888 164 V CB 1.676 33.086 31.823 -0.688 0.000 0.995 164 V HN 0.756 nan 8.190 nan 0.000 0.429 165 N N 2.281 120.870 118.700 -0.185 0.000 2.362 165 N HA 0.742 5.482 4.740 -0.001 0.000 0.298 165 N C -1.367 174.078 175.510 -0.109 0.000 1.048 165 N CA -0.584 52.382 53.050 -0.139 0.000 0.858 165 N CB 2.476 40.935 38.487 -0.047 0.000 1.218 165 N HN 0.432 nan 8.380 nan 0.000 0.488 166 V N 2.158 122.001 119.914 -0.118 0.000 2.482 166 V HA 0.275 4.394 4.120 -0.001 0.000 0.295 166 V C -0.256 175.907 176.094 0.115 0.000 1.026 166 V CA -0.848 61.459 62.300 0.012 0.000 0.856 166 V CB 1.612 33.442 31.823 0.012 0.000 1.001 166 V HN 0.358 nan 8.190 nan 0.000 0.424 167 V N 6.356 126.347 119.914 0.128 0.000 2.461 167 V HA 0.415 4.535 4.120 -0.001 0.000 0.275 167 V C 0.050 176.171 176.094 0.046 0.000 1.047 167 V CA -0.104 62.251 62.300 0.092 0.000 0.955 167 V CB 1.444 33.292 31.823 0.042 0.000 0.988 167 V HN 0.678 nan 8.190 nan 0.000 0.471 168 I N 4.924 125.521 120.570 0.045 0.000 2.354 168 I HA 0.382 4.552 4.170 -0.001 0.000 0.292 168 I C -0.000 176.057 176.117 -0.100 0.000 0.989 168 I CA -0.163 61.134 61.300 -0.006 0.000 1.188 168 I CB 1.514 39.532 38.000 0.031 0.000 1.342 168 I HN 0.605 nan 8.210 nan 0.000 0.457 169 Q N 6.011 125.684 119.800 -0.211 0.000 2.333 169 Q HA 0.312 4.651 4.340 -0.001 0.000 0.265 169 Q C -0.550 175.359 176.000 -0.152 0.000 0.989 169 Q CA -0.839 54.775 55.803 -0.315 0.000 0.842 169 Q CB 2.246 30.650 28.738 -0.557 0.000 1.262 169 Q HN 0.377 nan 8.270 nan 0.000 0.451 170 K N 0.904 121.255 120.400 -0.082 0.000 2.484 170 K HA 0.085 4.405 4.320 -0.001 0.000 0.280 170 K C 0.711 177.283 176.600 -0.046 0.000 1.013 170 K CA 1.354 57.617 56.287 -0.041 0.000 1.029 170 K CB 0.072 32.573 32.500 0.001 0.000 0.902 170 K HN 0.892 nan 8.250 nan 0.000 0.481 171 G N 3.491 112.269 108.800 -0.036 0.000 2.234 171 G HA2 -0.251 3.708 3.960 -0.001 0.000 0.235 171 G HA3 -0.251 3.708 3.960 -0.001 0.000 0.235 171 G C 0.694 175.573 174.900 -0.036 0.000 0.997 171 G CA 0.325 45.407 45.100 -0.030 0.000 0.623 171 G HN 0.616 nan 8.290 nan 0.000 0.514 172 I N 0.251 120.789 120.570 -0.054 0.000 3.393 172 I HA 0.195 4.364 4.170 -0.001 0.000 0.250 172 I C 1.608 177.709 176.117 -0.026 0.000 1.122 172 I CA 0.977 62.249 61.300 -0.046 0.000 1.484 172 I CB 0.067 38.021 38.000 -0.077 0.000 1.468 172 I HN 0.249 nan 8.210 nan 0.000 0.461 173 N N -0.207 118.473 118.700 -0.032 0.000 2.299 173 N HA -0.036 4.704 4.740 -0.001 0.000 0.246 173 N C 0.451 175.951 175.510 -0.017 0.000 1.254 173 N CA -0.009 53.039 53.050 -0.004 0.000 0.879 173 N CB -0.454 38.052 38.487 0.032 0.000 1.214 173 N HN 0.411 nan 8.380 nan 0.000 0.510 174 D N 0.592 120.968 120.400 -0.040 0.000 2.277 174 D HA -0.176 4.463 4.640 -0.001 0.000 0.208 174 D C 0.573 176.832 176.300 -0.069 0.000 0.962 174 D CA 0.572 54.535 54.000 -0.061 0.000 0.865 174 D CB -0.138 40.627 40.800 -0.058 0.000 0.939 174 D HN 0.331 nan 8.370 nan 0.000 0.510 175 D N 0.756 121.128 120.400 -0.047 0.000 2.392 175 D HA -0.176 4.464 4.640 -0.001 0.000 0.228 175 D C 1.512 177.783 176.300 -0.048 0.000 1.003 175 D CA 0.554 54.526 54.000 -0.048 0.000 0.917 175 D CB -0.164 40.617 40.800 -0.031 0.000 0.890 175 D HN 0.182 nan 8.370 nan 0.000 0.532 176 Q N -0.103 119.677 119.800 -0.033 0.000 2.408 176 Q HA 0.187 4.526 4.340 -0.001 0.000 0.205 176 Q C 2.409 178.408 176.000 -0.002 0.000 0.919 176 Q CA -0.099 55.703 55.803 -0.001 0.000 0.932 176 Q CB 0.342 29.105 28.738 0.043 0.000 1.058 176 Q HN 0.432 nan 8.270 nan 0.000 0.517 177 I N 0.415 120.914 120.570 -0.119 0.000 2.151 177 I HA -0.320 3.850 4.170 -0.001 0.000 0.243 177 I C 1.782 177.800 176.117 -0.164 0.000 1.080 177 I CA 1.173 62.274 61.300 -0.332 0.000 1.339 177 I CB -0.242 37.408 38.000 -0.584 0.000 1.039 177 I HN 0.112 nan 8.210 nan 0.000 0.409 178 I N 0.323 120.821 120.570 -0.119 0.000 2.193 178 I HA -0.111 4.058 4.170 -0.001 0.000 0.240 178 I C -0.427 175.728 176.117 0.063 0.000 1.084 178 I CA 1.623 62.902 61.300 -0.036 0.000 1.365 178 I CB -1.795 36.025 38.000 -0.301 0.000 1.064 178 I HN 0.092 nan 8.210 nan 0.000 0.410 179 P HA -0.164 nan 4.420 nan 0.000 0.216 179 P C 2.058 179.430 177.300 0.119 0.000 1.153 179 P CA 1.783 64.916 63.100 0.054 0.000 0.858 179 P CB -0.125 31.580 31.700 0.009 0.000 0.789 180 M N -1.891 117.808 119.600 0.165 0.000 2.156 180 M HA -0.078 4.401 4.480 -0.001 0.000 0.264 180 M C 2.227 178.752 176.300 0.375 0.000 1.067 180 M CA 1.482 56.960 55.300 0.297 0.000 1.131 180 M CB -0.851 31.977 32.600 0.379 0.000 1.368 180 M HN -0.100 nan 8.290 nan 0.000 0.416 181 L N 0.058 121.444 121.223 0.272 0.000 2.012 181 L HA -0.242 4.097 4.340 -0.001 0.000 0.210 181 L C 2.556 179.465 176.870 0.065 0.000 1.073 181 L CA 1.399 56.292 54.840 0.089 0.000 0.748 181 L CB -0.472 41.427 42.059 -0.268 0.000 0.891 181 L HN 0.278 nan 8.230 nan 0.000 0.431 182 E N -0.468 119.847 120.200 0.191 0.000 2.051 182 E HA -0.296 4.054 4.350 -0.001 0.000 0.192 182 E C 2.042 178.697 176.600 0.091 0.000 0.991 182 E CA 1.621 58.146 56.400 0.209 0.000 0.799 182 E CB -0.411 29.441 29.700 0.253 0.000 0.748 182 E HN 0.450 nan 8.360 nan 0.000 0.449 183 Y N -0.694 119.577 120.300 -0.049 0.000 2.181 183 Y HA -0.150 4.399 4.550 -0.001 0.000 0.288 183 Y C 1.643 177.376 175.900 -0.278 0.000 1.146 183 Y CA 1.944 59.912 58.100 -0.221 0.000 1.164 183 Y CB -0.252 37.967 38.460 -0.401 0.000 0.982 183 Y HN 0.089 nan 8.280 nan 0.000 0.515 184 F N 0.276 120.308 119.950 0.137 0.000 2.512 184 F HA 0.034 4.560 4.527 -0.001 0.000 0.296 184 F C 2.395 178.188 175.800 -0.011 0.000 1.110 184 F CA 0.890 58.923 58.000 0.055 0.000 1.446 184 F CB -0.254 38.821 39.000 0.125 0.000 1.092 184 F HN -0.075 nan 8.300 nan 0.000 0.554 185 K N 1.033 121.494 120.400 0.102 0.000 2.063 185 K HA -0.280 4.039 4.320 -0.001 0.000 0.208 185 K C 1.637 178.218 176.600 -0.032 0.000 1.048 185 K CA 2.321 58.584 56.287 -0.040 0.000 0.928 185 K CB -0.396 31.927 32.500 -0.295 0.000 0.713 185 K HN 0.287 nan 8.250 nan 0.000 0.442 186 D N -0.014 120.349 120.400 -0.060 0.000 2.269 186 D HA -0.084 4.555 4.640 -0.001 0.000 0.208 186 D C 1.342 177.635 176.300 -0.013 0.000 0.963 186 D CA 0.866 54.840 54.000 -0.043 0.000 0.864 186 D CB 0.291 41.012 40.800 -0.130 0.000 0.936 186 D HN 0.062 nan 8.370 nan 0.000 0.505 187 K N -0.150 120.205 120.400 -0.075 0.000 2.444 187 K HA 0.011 4.331 4.320 -0.001 0.000 0.193 187 K C -0.132 176.581 176.600 0.188 0.000 1.024 187 K CA 0.085 56.359 56.287 -0.021 0.000 1.077 187 K CB -0.120 32.319 32.500 -0.102 0.000 0.833 187 K HN 0.451 nan 8.250 nan 0.000 0.517 188 H N -0.088 118.994 119.070 0.019 0.000 2.770 188 H HA -0.172 4.383 4.556 -0.001 0.000 0.309 188 H C -0.438 174.934 175.328 0.074 0.000 1.206 188 H CA 0.345 56.420 56.048 0.046 0.000 1.147 188 H CB -1.570 28.204 29.762 0.021 0.000 1.422 188 H HN 0.162 nan 8.280 nan 0.000 0.420 189 I N 1.212 121.904 120.570 0.203 0.000 2.474 189 I HA 0.114 4.283 4.170 -0.001 0.000 0.294 189 I C 0.650 176.825 176.117 0.097 0.000 1.005 189 I CA -0.455 60.938 61.300 0.155 0.000 1.113 189 I CB 2.199 40.347 38.000 0.247 0.000 1.289 189 I HN 0.174 nan 8.210 nan 0.000 0.436 190 E N 6.929 127.147 120.200 0.030 0.000 2.257 190 E HA 0.315 4.664 4.350 -0.001 0.000 0.278 190 E C -1.228 175.328 176.600 -0.074 0.000 1.049 190 E CA -0.278 56.141 56.400 0.030 0.000 0.876 190 E CB 1.178 30.896 29.700 0.029 0.000 1.035 190 E HN 0.491 nan 8.360 nan 0.000 0.419 191 I N 3.973 124.504 120.570 -0.066 0.000 2.562 191 I HA 0.444 4.613 4.170 -0.001 0.000 0.301 191 I C -0.898 175.075 176.117 -0.241 0.000 1.003 191 I CA -0.908 60.220 61.300 -0.286 0.000 1.127 191 I CB 1.038 38.798 38.000 -0.400 0.000 1.304 191 I HN 0.562 nan 8.210 nan 0.000 0.446 192 R N 5.743 125.997 120.500 -0.409 0.000 2.532 192 R HA 0.479 4.818 4.340 -0.001 0.000 0.297 192 R C -1.720 174.317 176.300 -0.438 0.000 0.984 192 R CA -0.316 55.615 56.100 -0.281 0.000 0.884 192 R CB 1.550 31.773 30.300 -0.127 0.000 1.182 192 R HN 0.349 nan 8.270 nan 0.000 0.442 193 F N 3.331 123.300 119.950 0.032 0.000 2.421 193 F HA 0.538 5.065 4.527 -0.001 0.000 0.337 193 F C 0.345 176.155 175.800 0.017 0.000 1.105 193 F CA -0.713 57.297 58.000 0.016 0.000 1.049 193 F CB 1.109 40.112 39.000 0.005 0.000 1.139 193 F HN 0.168 nan 8.300 nan 0.000 0.479 194 I N 2.210 122.892 120.570 0.186 0.000 2.465 194 I HA 0.248 4.417 4.170 -0.001 0.000 0.291 194 I C -0.390 175.787 176.117 0.100 0.000 1.014 194 I CA -0.842 60.527 61.300 0.115 0.000 1.093 194 I CB 1.797 39.852 38.000 0.091 0.000 1.267 194 I HN 0.568 nan 8.210 nan 0.000 0.431 195 E N 4.442 124.676 120.200 0.058 0.000 2.384 195 E HA 0.069 4.418 4.350 -0.001 0.000 0.266 195 E C -0.763 175.841 176.600 0.006 0.000 1.012 195 E CA -0.295 56.113 56.400 0.012 0.000 0.901 195 E CB 0.856 30.514 29.700 -0.070 0.000 0.967 195 E HN 0.282 nan 8.360 nan 0.000 0.435 196 F N 3.781 123.641 119.950 -0.151 0.000 2.543 196 F HA 0.064 4.590 4.527 -0.001 0.000 0.375 196 F C -0.095 175.578 175.800 -0.212 0.000 1.075 196 F CA 0.035 57.926 58.000 -0.182 0.000 1.225 196 F CB 0.226 39.115 39.000 -0.184 0.000 1.099 196 F HN 0.330 nan 8.300 nan 0.000 0.561 197 M N 5.923 125.122 119.600 -0.669 0.000 2.113 197 M HA 0.255 4.734 4.480 -0.001 0.000 0.352 197 M C -1.198 174.712 176.300 -0.650 0.000 1.170 197 M CA -0.343 54.641 55.300 -0.527 0.000 1.053 197 M CB 1.214 33.775 32.600 -0.065 0.000 1.601 197 M HN 0.519 nan 8.290 nan 0.000 0.459 198 D N 2.636 122.854 120.400 -0.304 0.000 2.891 198 D HA 0.378 5.017 4.640 -0.001 0.000 0.224 198 D C -1.631 174.740 176.300 0.117 0.000 1.321 198 D CA -0.310 53.594 54.000 -0.159 0.000 0.929 198 D CB 1.916 42.579 40.800 -0.227 0.000 1.551 198 D HN 0.281 nan 8.370 nan 0.000 0.574 199 V N 3.482 123.461 119.914 0.108 0.000 2.432 199 V HA 0.707 4.827 4.120 -0.001 0.000 0.275 199 V C 1.439 177.546 176.094 0.022 0.000 1.043 199 V CA -0.157 62.152 62.300 0.016 0.000 0.925 199 V CB 1.184 32.978 31.823 -0.048 0.000 0.985 199 V HN 0.635 nan 8.190 nan 0.000 0.466 200 G N 2.857 111.662 108.800 0.009 0.000 2.588 200 G HA2 0.095 4.054 3.960 -0.001 0.000 0.278 200 G HA3 0.095 4.054 3.960 -0.001 0.000 0.278 200 G C 0.805 175.709 174.900 0.007 0.000 1.307 200 G CA -0.139 44.979 45.100 0.030 0.000 1.016 200 G HN 0.752 nan 8.290 nan 0.000 0.503 201 N N -0.386 118.326 118.700 0.020 0.000 2.192 201 N HA -0.166 4.573 4.740 -0.001 0.000 0.188 201 N C 1.549 177.054 175.510 -0.009 0.000 1.013 201 N CA 2.144 55.201 53.050 0.011 0.000 0.863 201 N CB 0.058 38.557 38.487 0.020 0.000 0.990 201 N HN 0.552 nan 8.380 nan 0.000 0.430 202 D N -1.974 118.415 120.400 -0.017 0.000 2.366 202 D HA -0.011 4.628 4.640 -0.001 0.000 0.205 202 D C -0.578 175.690 176.300 -0.055 0.000 1.022 202 D CA 0.174 54.159 54.000 -0.026 0.000 0.868 202 D CB -0.372 40.424 40.800 -0.007 0.000 0.953 202 D HN 0.427 nan 8.370 nan 0.000 0.514 203 N N -0.027 118.616 118.700 -0.095 0.000 2.752 203 N HA 0.434 5.173 4.740 -0.001 0.000 0.260 203 N C 0.037 175.409 175.510 -0.230 0.000 1.562 203 N CA -0.718 52.258 53.050 -0.123 0.000 0.788 203 N CB 1.275 39.695 38.487 -0.112 0.000 1.192 203 N HN 0.077 nan 8.380 nan 0.000 0.503 204 G N -0.421 108.261 108.800 -0.197 0.000 2.543 204 G HA2 0.393 4.353 3.960 -0.001 0.000 0.267 204 G HA3 0.393 4.353 3.960 -0.001 0.000 0.267 204 G C -0.703 174.042 174.900 -0.259 0.000 1.406 204 G CA -1.069 43.847 45.100 -0.306 0.000 1.048 204 G HN 0.369 nan 8.290 nan 0.000 0.548 205 W N -0.543 120.693 121.300 -0.106 0.000 2.158 205 W HA 0.299 4.958 4.660 -0.001 0.000 0.339 205 W C -0.006 176.409 176.519 -0.173 0.000 1.294 205 W CA -0.297 56.899 57.345 -0.248 0.000 1.231 205 W CB 0.661 29.816 29.460 -0.509 0.000 1.143 205 W HN 0.243 nan 8.180 nan 0.000 0.571 206 D N 2.509 122.961 120.400 0.086 0.000 2.396 206 D HA 0.144 4.783 4.640 -0.001 0.000 0.225 206 D C -0.177 176.108 176.300 -0.025 0.000 1.121 206 D CA -0.438 53.614 54.000 0.086 0.000 0.853 206 D CB 0.294 41.150 40.800 0.094 0.000 1.043 206 D HN 0.184 nan 8.370 nan 0.000 0.500 207 F N 1.402 121.427 119.950 0.124 0.000 2.773 207 F HA -0.005 4.522 4.527 -0.001 0.000 0.304 207 F C 2.465 178.316 175.800 0.085 0.000 1.129 207 F CA 0.024 58.077 58.000 0.087 0.000 1.378 207 F CB -0.043 38.994 39.000 0.061 0.000 1.095 207 F HN 0.355 nan 8.300 nan 0.000 0.565 208 S N 0.977 116.805 115.700 0.213 0.000 2.469 208 S HA -0.186 4.283 4.470 -0.001 0.000 0.238 208 S C 0.953 175.631 174.600 0.131 0.000 0.998 208 S CA 1.020 59.315 58.200 0.159 0.000 0.957 208 S CB -0.556 62.720 63.200 0.127 0.000 0.764 208 S HN 0.638 nan 8.310 nan 0.000 0.514 209 K N 0.092 120.582 120.400 0.150 0.000 3.542 209 K HA 0.275 4.594 4.320 -0.001 0.000 0.161 209 K C -0.745 175.940 176.600 0.142 0.000 1.001 209 K CA -0.449 55.898 56.287 0.100 0.000 0.817 209 K CB -0.393 32.119 32.500 0.019 0.000 0.742 209 K HN 0.036 nan 8.250 nan 0.000 0.466 210 V N 1.092 121.116 119.914 0.182 0.000 3.196 210 V HA -0.175 3.944 4.120 -0.001 0.000 0.280 210 V C 0.363 176.529 176.094 0.119 0.000 1.155 210 V CA 0.574 62.950 62.300 0.125 0.000 1.264 210 V CB -0.956 30.928 31.823 0.102 0.000 0.759 210 V HN 0.318 nan 8.190 nan 0.000 0.403 211 V N 5.496 125.453 119.914 0.071 0.000 2.370 211 V HA 0.446 4.565 4.120 -0.001 0.000 0.279 211 V C 0.778 176.904 176.094 0.054 0.000 1.029 211 V CA 0.005 62.334 62.300 0.049 0.000 0.870 211 V CB 1.747 33.571 31.823 0.002 0.000 0.984 211 V HN 1.036 nan 8.190 nan 0.000 0.451 212 T N 1.448 116.043 114.554 0.068 0.000 2.828 212 T HA 0.199 4.548 4.350 -0.001 0.000 0.290 212 T C 1.173 175.893 174.700 0.033 0.000 1.019 212 T CA -0.457 61.682 62.100 0.066 0.000 1.031 212 T CB 1.113 70.027 68.868 0.077 0.000 1.001 212 T HN 0.635 nan 8.240 nan 0.000 0.531 213 K N 1.014 121.437 120.400 0.038 0.000 2.074 213 K HA -0.210 4.110 4.320 -0.001 0.000 0.209 213 K C 1.326 177.936 176.600 0.017 0.000 1.048 213 K CA 2.191 58.499 56.287 0.036 0.000 0.926 213 K CB -0.722 31.813 32.500 0.058 0.000 0.713 213 K HN 0.751 nan 8.250 nan 0.000 0.444 214 D N 0.860 121.273 120.400 0.021 0.000 2.097 214 D HA -0.169 4.471 4.640 -0.001 0.000 0.195 214 D C 1.852 178.148 176.300 -0.007 0.000 0.989 214 D CA 1.319 55.325 54.000 0.010 0.000 0.827 214 D CB -0.124 40.683 40.800 0.012 0.000 0.966 214 D HN 0.500 nan 8.370 nan 0.000 0.456 215 E N 0.441 120.638 120.200 -0.006 0.000 2.106 215 E HA -0.086 4.263 4.350 -0.001 0.000 0.192 215 E C 2.285 178.864 176.600 -0.035 0.000 0.984 215 E CA 0.549 56.940 56.400 -0.015 0.000 0.806 215 E CB -0.084 29.613 29.700 -0.006 0.000 0.750 215 E HN 0.252 nan 8.360 nan 0.000 0.458 216 M N 0.273 119.844 119.600 -0.048 0.000 2.159 216 M HA -0.161 4.318 4.480 -0.001 0.000 0.263 216 M C 2.293 178.530 176.300 -0.104 0.000 1.063 216 M CA 0.981 56.221 55.300 -0.100 0.000 1.110 216 M CB -0.099 32.435 32.600 -0.110 0.000 1.374 216 M HN 0.131 nan 8.290 nan 0.000 0.411 217 L N -0.123 121.051 121.223 -0.082 0.000 2.141 217 L HA -0.121 4.219 4.340 -0.001 0.000 0.209 217 L C 2.271 179.111 176.870 -0.050 0.000 1.094 217 L CA 1.774 56.555 54.840 -0.098 0.000 0.763 217 L CB -0.644 41.344 42.059 -0.119 0.000 0.908 217 L HN 0.226 nan 8.230 nan 0.000 0.437 218 T N -0.941 113.594 114.554 -0.031 0.000 2.777 218 T HA -0.194 4.156 4.350 -0.001 0.000 0.266 218 T C 1.913 176.613 174.700 0.001 0.000 1.040 218 T CA 1.790 63.883 62.100 -0.011 0.000 1.141 218 T CB -0.195 68.667 68.868 -0.010 0.000 0.868 218 T HN 0.267 nan 8.240 nan 0.000 0.444 219 M N 0.306 119.901 119.600 -0.010 0.000 2.080 219 M HA -0.024 4.456 4.480 -0.001 0.000 0.260 219 M C 2.215 178.553 176.300 0.063 0.000 1.068 219 M CA 1.733 57.041 55.300 0.013 0.000 1.109 219 M CB -0.536 32.039 32.600 -0.041 0.000 1.342 219 M HN 0.202 nan 8.290 nan 0.000 0.405 220 I N -0.332 120.249 120.570 0.020 0.000 2.252 220 I HA -0.239 3.931 4.170 -0.001 0.000 0.245 220 I C 2.080 178.314 176.117 0.194 0.000 1.102 220 I CA 1.258 62.611 61.300 0.088 0.000 1.385 220 I CB -0.373 37.597 38.000 -0.049 0.000 1.064 220 I HN 0.302 nan 8.210 nan 0.000 0.414 221 E N 0.343 120.605 120.200 0.104 0.000 2.472 221 E HA -0.196 4.154 4.350 -0.001 0.000 0.200 221 E C 1.977 178.624 176.600 0.079 0.000 1.046 221 E CA 0.526 56.989 56.400 0.106 0.000 0.871 221 E CB 0.067 29.799 29.700 0.054 0.000 0.806 221 E HN 0.603 nan 8.360 nan 0.000 0.533 222 Q N -0.637 119.198 119.800 0.059 0.000 2.123 222 Q HA -0.056 4.283 4.340 -0.001 0.000 0.196 222 Q C 1.755 177.659 176.000 -0.161 0.000 0.958 222 Q CA 0.722 56.495 55.803 -0.049 0.000 0.841 222 Q CB 0.203 28.897 28.738 -0.074 0.000 0.915 222 Q HN 0.451 nan 8.270 nan 0.000 0.455 223 H N -1.693 117.309 119.070 -0.113 0.000 2.525 223 H HA 0.123 4.678 4.556 -0.001 0.000 0.275 223 H C -0.165 174.798 175.328 -0.609 0.000 0.984 223 H CA 0.527 56.339 56.048 -0.393 0.000 1.264 223 H CB 0.582 30.015 29.762 -0.548 0.000 1.432 223 H HN 0.043 nan 8.280 nan 0.000 0.549 224 F N 0.653 120.696 119.950 0.155 0.000 2.576 224 F HA 0.273 4.800 4.527 -0.000 0.000 0.313 224 F C 0.065 175.947 175.800 0.137 0.000 1.078 224 F CA -1.084 57.022 58.000 0.176 0.000 0.921 224 F CB 1.969 41.128 39.000 0.265 0.000 1.232 224 F HN -0.240 nan 8.300 nan 0.000 0.459 225 E N 2.849 123.250 120.200 0.336 0.000 2.146 225 E HA 0.507 4.857 4.350 -0.001 0.000 0.282 225 E C -1.066 175.669 176.600 0.226 0.000 0.989 225 E CA -0.312 56.217 56.400 0.216 0.000 0.799 225 E CB 2.263 32.055 29.700 0.154 0.000 1.088 225 E HN 0.386 nan 8.360 nan 0.000 0.397 226 I N 2.156 122.830 120.570 0.173 0.000 2.769 226 I HA 0.229 4.398 4.170 -0.001 0.000 0.298 226 I C -0.408 175.786 176.117 0.128 0.000 1.128 226 I CA -0.447 60.942 61.300 0.148 0.000 1.031 226 I CB 2.156 40.253 38.000 0.161 0.000 1.235 226 I HN 0.272 nan 8.210 nan 0.000 0.423 227 D N 5.296 125.763 120.400 0.111 0.000 2.527 227 D HA 0.440 5.079 4.640 -0.001 0.000 0.233 227 D C -2.580 173.770 176.300 0.083 0.000 1.063 227 D CA -1.200 52.856 54.000 0.093 0.000 0.880 227 D CB 2.296 43.119 40.800 0.039 0.000 1.457 227 D HN 0.085 nan 8.370 nan 0.000 0.475 228 P HA 0.099 nan 4.420 nan 0.000 0.270 228 P C -0.541 176.614 177.300 -0.242 0.000 1.223 228 P CA -0.357 62.580 63.100 -0.272 0.000 0.785 228 P CB 0.727 32.300 31.700 -0.212 0.000 0.923 229 V N 1.604 121.315 119.914 -0.338 0.000 2.448 229 V HA 0.210 4.329 4.120 -0.001 0.000 0.295 229 V C 0.425 176.399 176.094 -0.199 0.000 1.025 229 V CA -0.628 61.545 62.300 -0.211 0.000 0.859 229 V CB 1.198 32.911 31.823 -0.182 0.000 0.988 229 V HN 0.494 nan 8.190 nan 0.000 0.431 230 E N 4.771 124.886 120.200 -0.142 0.000 2.404 230 E HA 0.219 4.569 4.350 -0.001 0.000 0.261 230 E C -2.326 174.198 176.600 -0.126 0.000 1.074 230 E CA -1.419 54.907 56.400 -0.122 0.000 0.917 230 E CB 0.433 30.085 29.700 -0.081 0.000 0.965 230 E HN 0.486 nan 8.360 nan 0.000 0.433 231 P HA -0.068 nan 4.420 nan 0.000 0.262 231 P C -0.188 177.018 177.300 -0.156 0.000 1.182 231 P CA 0.403 63.400 63.100 -0.172 0.000 0.761 231 P CB 0.528 32.117 31.700 -0.186 0.000 0.795 232 K N 2.478 122.749 120.400 -0.215 0.000 2.057 232 K HA -0.103 4.217 4.320 -0.001 0.000 0.207 232 K C 0.568 177.181 176.600 0.022 0.000 1.049 232 K CA 1.523 57.744 56.287 -0.111 0.000 0.931 232 K CB -0.310 32.131 32.500 -0.098 0.000 0.714 232 K HN 0.611 nan 8.250 nan 0.000 0.440 233 Y N -2.796 117.510 120.300 0.009 0.000 2.609 233 Y HA 0.414 4.963 4.550 -0.001 0.000 0.342 233 Y C -0.539 175.411 175.900 0.083 0.000 1.058 233 Y CA -2.488 55.644 58.100 0.054 0.000 1.055 233 Y CB 0.332 38.822 38.460 0.050 0.000 1.292 233 Y HN -0.147 nan 8.280 nan 0.000 0.476 234 F N 2.368 122.431 119.950 0.188 0.000 2.529 234 F HA 0.460 4.987 4.527 -0.001 0.000 0.365 234 F C 1.155 177.050 175.800 0.159 0.000 1.102 234 F CA 1.366 59.429 58.000 0.105 0.000 1.271 234 F CB 0.615 39.669 39.000 0.090 0.000 1.120 234 F HN 1.073 nan 8.300 nan 0.000 0.579 235 G N 3.721 112.046 108.800 -0.793 0.000 2.147 235 G HA2 -0.330 3.629 3.960 -0.001 0.000 0.244 235 G HA3 -0.330 3.629 3.960 -0.001 0.000 0.244 235 G C 0.098 174.872 174.900 -0.210 0.000 1.005 235 G CA 0.167 44.935 45.100 -0.554 0.000 0.713 235 G HN 0.919 nan 8.290 nan 0.000 0.515 236 E N 0.024 120.029 120.200 -0.324 0.000 2.366 236 E HA 0.348 4.698 4.350 -0.001 0.000 0.266 236 E C 1.911 178.313 176.600 -0.331 0.000 1.015 236 E CA 0.154 56.299 56.400 -0.425 0.000 0.906 236 E CB 0.788 30.077 29.700 -0.686 0.000 0.979 236 E HN 0.667 nan 8.360 nan 0.000 0.443 237 V N 2.780 122.492 119.914 -0.337 0.000 2.283 237 V HA 0.069 4.189 4.120 -0.001 0.000 0.243 237 V C 0.987 176.816 176.094 -0.442 0.000 1.039 237 V CA 0.884 62.850 62.300 -0.556 0.000 1.016 237 V CB -0.890 30.378 31.823 -0.925 0.000 0.650 237 V HN 0.640 nan 8.190 nan 0.000 0.449 238 A N 1.829 124.418 122.820 -0.385 0.000 2.477 238 A HA 0.344 4.663 4.320 -0.001 0.000 0.246 238 A C 0.406 177.659 177.584 -0.551 0.000 1.078 238 A CA -0.229 51.511 52.037 -0.495 0.000 0.770 238 A CB -0.099 18.473 19.000 -0.713 0.000 1.011 238 A HN 0.614 nan 8.150 nan 0.000 0.494 239 K N 2.656 122.783 120.400 -0.454 0.000 2.253 239 K HA 0.347 4.667 4.320 -0.001 0.000 0.277 239 K C -1.460 174.835 176.600 -0.510 0.000 1.053 239 K CA 0.038 56.103 56.287 -0.371 0.000 0.892 239 K CB 0.987 33.407 32.500 -0.133 0.000 1.102 239 K HN 0.658 nan 8.250 nan 0.000 0.469 240 Y N 1.521 121.581 120.300 -0.400 0.000 2.376 240 Y HA 0.338 4.887 4.550 -0.001 0.000 0.325 240 Y C -0.216 175.217 175.900 -0.779 0.000 1.199 240 Y CA -0.390 57.463 58.100 -0.411 0.000 1.206 240 Y CB 1.190 39.463 38.460 -0.313 0.000 1.229 240 Y HN 0.415 nan 8.280 nan 0.000 0.480 241 Y N 0.116 120.168 120.300 -0.414 0.000 2.597 241 Y HA 0.567 5.117 4.550 -0.001 0.000 0.340 241 Y C -0.698 174.843 175.900 -0.598 0.000 1.097 241 Y CA -1.504 56.245 58.100 -0.585 0.000 1.037 241 Y CB 2.138 40.045 38.460 -0.922 0.000 1.305 241 Y HN 0.490 nan 8.280 nan 0.000 0.463 242 R N 0.932 121.299 120.500 -0.221 0.000 2.744 242 R HA 0.511 4.851 4.340 -0.001 0.000 0.279 242 R C -1.622 174.638 176.300 -0.067 0.000 0.977 242 R CA -0.839 55.178 56.100 -0.140 0.000 0.906 242 R CB 1.293 31.553 30.300 -0.068 0.000 1.197 242 R HN 0.690 nan 8.270 nan 0.000 0.463 243 H N 2.288 121.423 119.070 0.109 0.000 2.803 243 H HA 0.050 4.605 4.556 -0.001 0.000 0.330 243 H C -0.471 174.911 175.328 0.090 0.000 1.057 243 H CA 0.158 56.287 56.048 0.136 0.000 1.458 243 H CB 1.227 31.061 29.762 0.120 0.000 1.470 243 H HN 0.329 nan 8.280 nan 0.000 0.560 244 K N 3.289 123.816 120.400 0.212 0.000 2.183 244 K HA 0.017 4.337 4.320 -0.001 0.000 0.272 244 K C -0.569 176.114 176.600 0.138 0.000 1.113 244 K CA 0.062 56.432 56.287 0.139 0.000 0.949 244 K CB 0.225 32.792 32.500 0.111 0.000 1.365 244 K HN 0.637 nan 8.250 nan 0.000 0.420 245 D N 1.170 121.639 120.400 0.115 0.000 2.630 245 D HA 0.033 4.672 4.640 -0.001 0.000 0.137 245 D C 0.624 176.964 176.300 0.066 0.000 1.483 245 D CA 0.047 54.102 54.000 0.091 0.000 1.490 245 D CB 0.280 41.138 40.800 0.097 0.000 1.894 245 D HN 0.657 nan 8.370 nan 0.000 0.269 246 N N -1.284 117.451 118.700 0.057 0.000 2.374 246 N HA -0.220 4.520 4.740 -0.001 0.000 0.217 246 N C 0.895 176.406 175.510 0.002 0.000 1.628 246 N CA 1.515 54.584 53.050 0.032 0.000 3.569 246 N CB -1.066 37.440 38.487 0.032 0.000 1.362 246 N HN 0.395 nan 8.380 nan 0.000 0.996 247 G N 0.928 109.756 108.800 0.046 0.000 2.179 247 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.260 247 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.260 247 G C 0.039 174.945 174.900 0.010 0.000 0.977 247 G CA 0.657 45.774 45.100 0.028 0.000 0.641 247 G HN 0.695 nan 8.290 nan 0.000 0.533 248 V N 1.521 121.441 119.914 0.010 0.000 2.599 248 V HA 0.224 4.344 4.120 -0.001 0.000 0.300 248 V C 1.005 177.187 176.094 0.147 0.000 1.034 248 V CA 0.537 62.849 62.300 0.020 0.000 1.115 248 V CB 1.339 33.142 31.823 -0.033 0.000 0.934 248 V HN 0.507 nan 8.190 nan 0.000 0.485 249 Q N 3.625 123.464 119.800 0.065 0.000 2.259 249 Q HA 0.581 4.920 4.340 -0.001 0.000 0.246 249 Q C -0.669 175.446 176.000 0.192 0.000 0.920 249 Q CA -0.269 55.557 55.803 0.038 0.000 0.895 249 Q CB 1.600 30.304 28.738 -0.057 0.000 1.220 249 Q HN 0.727 nan 8.270 nan 0.000 0.439 250 F N -1.489 118.535 119.950 0.124 0.000 2.620 250 F HA 0.905 5.431 4.527 -0.001 0.000 0.320 250 F C -0.244 175.688 175.800 0.222 0.000 1.069 250 F CA -1.115 56.970 58.000 0.142 0.000 0.953 250 F CB 1.141 40.197 39.000 0.093 0.000 1.322 250 F HN 0.453 nan 8.300 nan 0.000 0.479 251 G N 1.114 110.087 108.800 0.288 0.000 2.481 251 G HA2 0.708 4.667 3.960 -0.001 0.000 0.315 251 G HA3 0.708 4.667 3.960 -0.001 0.000 0.315 251 G C -2.088 172.885 174.900 0.123 0.000 1.231 251 G CA -1.132 43.912 45.100 -0.093 0.000 0.968 251 G HN 0.789 nan 8.290 nan 0.000 0.482 252 L N 1.244 122.483 121.223 0.026 0.000 2.410 252 L HA 0.539 4.878 4.340 -0.001 0.000 0.270 252 L C -0.612 176.260 176.870 0.003 0.000 0.983 252 L CA -0.689 54.224 54.840 0.122 0.000 0.822 252 L CB 2.421 44.596 42.059 0.194 0.000 1.285 252 L HN 0.295 nan 8.230 nan 0.000 0.409 253 I N 1.954 122.546 120.570 0.037 0.000 2.382 253 I HA 0.223 4.392 4.170 -0.001 0.000 0.286 253 I C 0.416 176.591 176.117 0.096 0.000 1.002 253 I CA -0.332 60.987 61.300 0.031 0.000 1.135 253 I CB 2.057 40.077 38.000 0.034 0.000 1.288 253 I HN 0.638 nan 8.210 nan 0.000 0.448 254 T N 0.093 114.731 114.554 0.141 0.000 3.285 254 T HA 0.087 4.436 4.350 -0.001 0.000 0.232 254 T C 1.261 176.043 174.700 0.137 0.000 0.973 254 T CA -0.495 61.678 62.100 0.122 0.000 1.023 254 T CB -0.246 68.693 68.868 0.119 0.000 1.158 254 T HN 0.662 nan 8.240 nan 0.000 0.590 255 S N 0.408 116.162 115.700 0.090 0.000 2.402 255 S HA -0.116 4.354 4.470 -0.001 0.000 0.233 255 S C 1.618 175.984 174.600 -0.390 0.000 1.030 255 S CA 0.905 59.061 58.200 -0.074 0.000 1.003 255 S CB -0.459 62.708 63.200 -0.056 0.000 0.813 255 S HN 0.487 nan 8.310 nan 0.000 0.477 256 V N 1.304 120.916 119.914 -0.502 0.000 3.013 256 V HA 0.045 4.165 4.120 -0.001 0.000 0.238 256 V C 2.676 178.517 176.094 -0.421 0.000 1.161 256 V CA 1.128 62.832 62.300 -0.995 0.000 1.170 256 V CB 0.069 31.130 31.823 -1.271 0.000 0.917 256 V HN 0.673 nan 8.190 nan 0.000 0.478 257 S N -0.170 115.455 115.700 -0.124 0.000 2.428 257 S HA -0.072 4.397 4.470 -0.001 0.000 0.230 257 S C 1.151 175.790 174.600 0.064 0.000 1.014 257 S CA 0.854 59.091 58.200 0.062 0.000 0.957 257 S CB -0.011 63.240 63.200 0.085 0.000 0.784 257 S HN 0.545 nan 8.310 nan 0.000 0.499 258 Q N 1.188 121.019 119.800 0.051 0.000 3.484 258 Q HA 0.441 4.780 4.340 -0.001 0.000 0.255 258 Q C -1.345 174.726 176.000 0.119 0.000 0.909 258 Q CA -0.043 55.816 55.803 0.093 0.000 0.774 258 Q CB 1.082 29.882 28.738 0.103 0.000 1.431 258 Q HN 0.280 nan 8.270 nan 0.000 0.423 259 S N 1.354 117.074 115.700 0.033 0.000 2.562 259 S HA 0.258 4.727 4.470 -0.001 0.000 0.281 259 S C -0.199 174.359 174.600 -0.070 0.000 1.333 259 S CA -0.167 57.945 58.200 -0.146 0.000 1.052 259 S CB 0.163 63.334 63.200 -0.048 0.000 0.884 259 S HN 0.532 nan 8.310 nan 0.000 0.506 260 F N -0.980 119.013 119.950 0.071 0.000 2.841 260 F HA 0.400 4.927 4.527 -0.001 0.000 0.358 260 F C 0.954 176.797 175.800 0.072 0.000 1.261 260 F CA -1.118 56.913 58.000 0.051 0.000 1.233 260 F CB -1.491 37.525 39.000 0.027 0.000 1.008 260 F HN 0.431 nan 8.300 nan 0.000 0.507 261 C N -0.500 118.843 119.300 0.072 0.000 2.419 261 C HA -0.158 4.302 4.460 -0.001 0.000 0.281 261 C C 2.846 177.924 174.990 0.146 0.000 1.336 261 C CA 1.656 60.737 59.018 0.105 0.000 1.770 261 C CB -1.207 26.556 27.740 0.039 0.000 1.929 261 C HN 0.769 nan 8.230 nan 0.000 0.509 262 S N 0.629 116.414 115.700 0.140 0.000 2.419 262 S HA -0.135 4.334 4.470 -0.001 0.000 0.233 262 S C 1.803 176.505 174.600 0.169 0.000 1.016 262 S CA 1.889 60.171 58.200 0.136 0.000 0.974 262 S CB -0.308 62.967 63.200 0.124 0.000 0.786 262 S HN 0.908 nan 8.310 nan 0.000 0.492 263 T N -2.414 112.258 114.554 0.197 0.000 3.134 263 T HA 0.253 4.603 4.350 -0.001 0.000 0.260 263 T C 0.305 175.135 174.700 0.217 0.000 1.027 263 T CA -0.406 61.810 62.100 0.194 0.000 0.913 263 T CB -0.638 68.312 68.868 0.137 0.000 1.046 263 T HN 0.274 nan 8.240 nan 0.000 0.553 264 C N 4.253 123.698 119.300 0.242 0.000 2.464 264 C HA 0.558 5.017 4.460 -0.001 0.000 0.370 264 C C 1.634 176.801 174.990 0.294 0.000 1.267 264 C CA 0.104 59.280 59.018 0.263 0.000 1.781 264 C CB -0.892 27.003 27.740 0.259 0.000 2.431 264 C HN 0.680 nan 8.230 nan 0.000 0.556 265 T N 2.869 117.588 114.554 0.276 0.000 3.266 265 T HA 0.313 4.662 4.350 -0.001 0.000 0.278 265 T C 0.218 175.058 174.700 0.233 0.000 1.010 265 T CA -0.330 61.952 62.100 0.304 0.000 0.909 265 T CB -0.342 68.615 68.868 0.148 0.000 1.122 265 T HN 0.774 nan 8.240 nan 0.000 0.536 266 R N 1.361 122.053 120.500 0.320 0.000 2.229 266 R HA 0.742 5.081 4.340 -0.001 0.000 0.328 266 R C -0.235 176.251 176.300 0.309 0.000 1.009 266 R CA -0.458 55.758 56.100 0.193 0.000 0.864 266 R CB 1.392 31.786 30.300 0.156 0.000 1.085 266 R HN 0.401 nan 8.270 nan 0.000 0.453 267 A N 3.289 126.163 122.820 0.089 0.000 2.294 267 A HA 0.609 4.928 4.320 -0.001 0.000 0.330 267 A C -0.400 177.167 177.584 -0.029 0.000 1.133 267 A CA -0.664 51.456 52.037 0.138 0.000 0.836 267 A CB 1.050 20.019 19.000 -0.052 0.000 1.190 267 A HN 0.768 nan 8.150 nan 0.000 0.492 268 R N 1.585 122.053 120.500 -0.054 0.000 2.621 268 R HA 0.624 4.963 4.340 -0.001 0.000 0.284 268 R C -2.175 174.160 176.300 0.058 0.000 0.998 268 R CA -0.554 55.538 56.100 -0.014 0.000 0.895 268 R CB 1.206 31.509 30.300 0.005 0.000 1.195 268 R HN 0.698 nan 8.270 nan 0.000 0.450 269 L N 3.708 124.998 121.223 0.112 0.000 2.313 269 L HA 0.374 4.714 4.340 -0.001 0.000 0.283 269 L C 0.315 177.297 176.870 0.187 0.000 1.013 269 L CA -0.642 54.314 54.840 0.194 0.000 0.816 269 L CB 2.090 44.272 42.059 0.204 0.000 1.236 269 L HN 0.867 nan 8.230 nan 0.000 0.419 270 S N 0.736 116.591 115.700 0.260 0.000 2.608 270 S HA 0.089 4.558 4.470 -0.001 0.000 0.261 270 S C 1.249 175.951 174.600 0.169 0.000 1.314 270 S CA -0.117 58.216 58.200 0.221 0.000 0.992 270 S CB 1.366 64.763 63.200 0.329 0.000 0.935 270 S HN 0.714 nan 8.310 nan 0.000 0.564 271 S N 0.321 116.102 115.700 0.135 0.000 2.423 271 S HA -0.148 4.321 4.470 -0.001 0.000 0.231 271 S C 1.070 175.748 174.600 0.130 0.000 1.014 271 S CA 0.949 59.221 58.200 0.121 0.000 0.965 271 S CB -0.838 62.425 63.200 0.104 0.000 0.785 271 S HN 0.909 nan 8.310 nan 0.000 0.495 272 D N 1.041 121.529 120.400 0.147 0.000 2.328 272 D HA 0.214 4.853 4.640 -0.001 0.000 0.226 272 D C 1.168 177.548 176.300 0.132 0.000 1.066 272 D CA 0.451 54.530 54.000 0.132 0.000 0.861 272 D CB -0.879 39.998 40.800 0.128 0.000 0.912 272 D HN 0.590 nan 8.370 nan 0.000 0.521 273 G N 0.647 109.542 108.800 0.158 0.000 2.256 273 G HA2 -0.290 3.670 3.960 -0.001 0.000 0.272 273 G HA3 -0.290 3.670 3.960 -0.001 0.000 0.272 273 G C -0.240 174.764 174.900 0.174 0.000 1.076 273 G CA -0.029 45.174 45.100 0.172 0.000 0.882 273 G HN 0.447 nan 8.290 nan 0.000 0.497 274 K N -0.770 119.734 120.400 0.175 0.000 2.207 274 K HA 0.624 4.943 4.320 -0.001 0.000 0.255 274 K C -0.285 176.334 176.600 0.032 0.000 0.941 274 K CA -1.045 55.288 56.287 0.077 0.000 0.825 274 K CB 1.750 34.248 32.500 -0.003 0.000 1.119 274 K HN 0.170 nan 8.250 nan 0.000 0.430 275 F N 2.587 122.474 119.950 -0.106 0.000 2.384 275 F HA 0.340 4.867 4.527 -0.001 0.000 0.338 275 F C -1.119 174.421 175.800 -0.433 0.000 1.103 275 F CA -0.077 57.903 58.000 -0.034 0.000 1.157 275 F CB 0.478 39.603 39.000 0.209 0.000 1.167 275 F HN 0.382 nan 8.300 nan 0.000 0.529 276 Y N 2.763 122.557 120.300 -0.843 0.000 2.492 276 Y HA 0.404 4.954 4.550 -0.001 0.000 0.346 276 Y C 0.728 176.057 175.900 -0.951 0.000 0.997 276 Y CA -0.845 56.853 58.100 -0.669 0.000 1.025 276 Y CB 2.368 40.675 38.460 -0.254 0.000 1.263 276 Y HN 0.704 nan 8.280 nan 0.000 0.454 277 G N 0.228 108.787 108.800 -0.402 0.000 3.141 277 G HA2 0.234 4.194 3.960 -0.001 0.000 0.218 277 G HA3 0.234 4.194 3.960 -0.001 0.000 0.218 277 G C -0.404 174.506 174.900 0.016 0.000 1.170 277 G CA 0.226 45.250 45.100 -0.127 0.000 0.769 277 G HN 0.584 nan 8.290 nan 0.000 0.546 278 C N -0.767 118.556 119.300 0.039 0.000 3.239 278 C HA 0.411 4.870 4.460 -0.001 0.000 0.329 278 C C 1.577 176.581 174.990 0.024 0.000 1.252 278 C CA -0.819 58.251 59.018 0.086 0.000 1.323 278 C CB 0.477 28.294 27.740 0.128 0.000 1.663 278 C HN 0.191 nan 8.230 nan 0.000 0.487 279 L N 1.680 122.908 121.223 0.010 0.000 2.191 279 L HA 0.047 4.386 4.340 -0.001 0.000 0.212 279 L C -0.015 176.606 176.870 -0.415 0.000 1.103 279 L CA 1.562 56.283 54.840 -0.198 0.000 0.769 279 L CB -0.336 41.573 42.059 -0.250 0.000 0.908 279 L HN 0.506 nan 8.230 nan 0.000 0.438 280 F N -0.087 119.709 119.950 -0.256 0.000 2.436 280 F HA 0.616 5.142 4.527 -0.001 0.000 0.340 280 F C 0.265 175.867 175.800 -0.331 0.000 1.113 280 F CA -0.675 57.056 58.000 -0.449 0.000 1.022 280 F CB 1.378 39.753 39.000 -1.042 0.000 1.128 280 F HN -0.239 nan 8.300 nan 0.000 0.466 281 A N 1.168 123.902 122.820 -0.143 0.000 2.540 281 A HA 0.548 4.868 4.320 -0.001 0.000 0.297 281 A C 0.064 177.623 177.584 -0.043 0.000 1.056 281 A CA -0.501 51.498 52.037 -0.063 0.000 0.700 281 A CB 0.888 19.811 19.000 -0.129 0.000 1.280 281 A HN 0.736 nan 8.150 nan 0.000 0.398 282 T N -0.746 113.830 114.554 0.037 0.000 3.023 282 T HA 0.357 4.707 4.350 -0.001 0.000 0.249 282 T C 0.783 175.526 174.700 0.072 0.000 1.050 282 T CA 1.075 63.202 62.100 0.045 0.000 1.088 282 T CB -0.602 68.302 68.868 0.059 0.000 0.946 282 T HN 1.646 nan 8.240 nan 0.000 0.480 283 V N -0.749 119.236 119.914 0.118 0.000 2.919 283 V HA 0.617 4.736 4.120 -0.001 0.000 0.316 283 V C -1.139 175.095 176.094 0.234 0.000 1.077 283 V CA -1.459 60.925 62.300 0.140 0.000 0.977 283 V CB 1.499 33.393 31.823 0.118 0.000 1.039 283 V HN -0.087 nan 8.190 nan 0.000 0.441 284 D N 2.259 122.776 120.400 0.195 0.000 2.455 284 D HA 0.404 5.044 4.640 -0.001 0.000 0.241 284 D C 0.585 176.975 176.300 0.150 0.000 1.138 284 D CA 1.167 55.301 54.000 0.224 0.000 0.877 284 D CB 1.396 42.273 40.800 0.127 0.000 1.187 284 D HN 1.044 nan 8.370 nan 0.000 0.451 285 G N 0.975 109.753 108.800 -0.037 0.000 2.580 285 G HA2 0.263 4.222 3.960 -0.001 0.000 0.278 285 G HA3 0.263 4.222 3.960 -0.001 0.000 0.278 285 G C -0.397 174.485 174.900 -0.031 0.000 1.212 285 G CA -0.683 44.266 45.100 -0.252 0.000 0.939 285 G HN 0.393 nan 8.290 nan 0.000 0.513 286 F N 0.652 120.581 119.950 -0.036 0.000 2.608 286 F HA 0.056 4.582 4.527 -0.001 0.000 0.380 286 F C 0.988 176.795 175.800 0.012 0.000 1.083 286 F CA -0.506 57.490 58.000 -0.007 0.000 1.266 286 F CB 0.601 39.588 39.000 -0.021 0.000 1.076 286 F HN 0.322 nan 8.300 nan 0.000 0.574 287 N N 5.947 124.188 118.700 -0.765 0.000 2.819 287 N HA 0.011 4.750 4.740 -0.001 0.000 0.284 287 N C 0.980 176.226 175.510 -0.440 0.000 1.196 287 N CA 0.055 52.818 53.050 -0.479 0.000 1.114 287 N CB 0.199 38.483 38.487 -0.339 0.000 1.437 287 N HN 0.599 nan 8.380 nan 0.000 0.518 288 V N 2.646 122.550 119.914 -0.017 0.000 2.332 288 V HA -0.255 3.864 4.120 -0.001 0.000 0.248 288 V C 2.462 178.686 176.094 0.217 0.000 1.055 288 V CA 1.688 64.156 62.300 0.280 0.000 1.038 288 V CB -0.382 31.720 31.823 0.464 0.000 0.651 288 V HN 0.609 nan 8.190 nan 0.000 0.450 289 K N 0.485 120.964 120.400 0.133 0.000 2.002 289 K HA -0.183 4.136 4.320 -0.001 0.000 0.209 289 K C 2.182 178.822 176.600 0.066 0.000 1.048 289 K CA 1.742 58.092 56.287 0.106 0.000 0.930 289 K CB -0.372 32.179 32.500 0.084 0.000 0.714 289 K HN 0.404 nan 8.250 nan 0.000 0.438 290 A N 0.589 123.422 122.820 0.022 0.000 1.930 290 A HA -0.121 4.199 4.320 -0.001 0.000 0.217 290 A C 1.965 179.577 177.584 0.046 0.000 1.175 290 A CA 1.083 53.124 52.037 0.006 0.000 0.627 290 A CB -0.773 18.208 19.000 -0.031 0.000 0.815 290 A HN 0.519 nan 8.150 nan 0.000 0.443 291 F N 1.829 121.716 119.950 -0.104 0.000 2.065 291 F HA -0.237 4.289 4.527 -0.001 0.000 0.298 291 F C 2.132 177.924 175.800 -0.012 0.000 1.112 291 F CA 2.056 60.034 58.000 -0.036 0.000 1.212 291 F CB -0.279 38.759 39.000 0.063 0.000 0.975 291 F HN 0.378 nan 8.300 nan 0.000 0.476 292 I N -1.180 119.393 120.570 0.004 0.000 2.439 292 I HA -0.135 4.034 4.170 -0.001 0.000 0.251 292 I C 2.023 178.078 176.117 -0.104 0.000 1.139 292 I CA 1.267 62.496 61.300 -0.120 0.000 1.438 292 I CB -0.778 37.230 38.000 0.013 0.000 1.085 292 I HN 0.117 nan 8.210 nan 0.000 0.427 293 R N 1.704 122.176 120.500 -0.046 0.000 2.280 293 R HA -0.017 4.323 4.340 -0.001 0.000 0.207 293 R C 2.450 178.711 176.300 -0.065 0.000 1.043 293 R CA 1.181 57.255 56.100 -0.042 0.000 1.006 293 R CB -0.174 30.118 30.300 -0.014 0.000 0.885 293 R HN 0.625 nan 8.270 nan 0.000 0.467 294 S N -0.242 115.399 115.700 -0.098 0.000 2.522 294 S HA 0.052 4.521 4.470 -0.001 0.000 0.227 294 S C 0.902 175.423 174.600 -0.132 0.000 0.986 294 S CA 0.354 58.492 58.200 -0.103 0.000 0.929 294 S CB 0.258 63.397 63.200 -0.101 0.000 0.769 294 S HN 0.405 nan 8.310 nan 0.000 0.529 295 G N 0.244 108.945 108.800 -0.165 0.000 3.269 295 G HA2 0.143 4.102 3.960 -0.001 0.000 0.668 295 G HA3 0.143 4.102 3.960 -0.001 0.000 0.668 295 G C -0.614 174.154 174.900 -0.220 0.000 1.100 295 G CA -0.375 44.634 45.100 -0.152 0.000 0.940 295 G HN 1.639 nan 8.290 nan 0.000 0.438 296 V N -0.793 118.973 119.914 -0.246 0.000 3.114 296 V HA 0.942 5.061 4.120 -0.001 0.000 0.308 296 V C 0.345 176.336 176.094 -0.171 0.000 1.168 296 V CA -0.246 61.883 62.300 -0.285 0.000 1.015 296 V CB 1.663 33.147 31.823 -0.565 0.000 1.050 296 V HN 1.001 nan 8.190 nan 0.000 0.433 297 T N 1.310 115.786 114.554 -0.129 0.000 2.849 297 T HA 0.243 4.593 4.350 -0.001 0.000 0.284 297 T C 0.645 175.307 174.700 -0.062 0.000 1.004 297 T CA 0.368 62.423 62.100 -0.075 0.000 1.021 297 T CB 1.064 69.900 68.868 -0.055 0.000 1.013 297 T HN 0.965 nan 8.240 nan 0.000 0.527 298 D N 0.815 121.194 120.400 -0.035 0.000 2.144 298 D HA -0.056 4.583 4.640 -0.001 0.000 0.200 298 D C 1.982 178.272 176.300 -0.017 0.000 0.978 298 D CA 1.033 55.023 54.000 -0.017 0.000 0.833 298 D CB -0.052 40.748 40.800 -0.001 0.000 0.961 298 D HN 0.700 nan 8.370 nan 0.000 0.470 299 E N 0.996 121.185 120.200 -0.018 0.000 2.058 299 E HA -0.200 4.149 4.350 -0.001 0.000 0.194 299 E C 1.719 178.308 176.600 -0.018 0.000 0.997 299 E CA 1.343 57.734 56.400 -0.016 0.000 0.801 299 E CB 0.033 29.725 29.700 -0.013 0.000 0.746 299 E HN 0.296 nan 8.360 nan 0.000 0.450 300 E N -0.128 120.061 120.200 -0.017 0.000 2.077 300 E HA -0.179 4.170 4.350 -0.001 0.000 0.193 300 E C 2.089 178.728 176.600 0.065 0.000 0.989 300 E CA 0.928 57.340 56.400 0.021 0.000 0.800 300 E CB -0.160 29.537 29.700 -0.004 0.000 0.746 300 E HN 0.224 nan 8.360 nan 0.000 0.452 301 L N 1.841 123.068 121.223 0.005 0.000 1.989 301 L HA -0.234 4.106 4.340 -0.001 0.000 0.211 301 L C 2.268 178.976 176.870 -0.271 0.000 1.071 301 L CA 1.966 56.756 54.840 -0.084 0.000 0.749 301 L CB -0.364 41.633 42.059 -0.105 0.000 0.890 301 L HN -0.080 nan 8.230 nan 0.000 0.431 302 K N -0.510 119.828 120.400 -0.104 0.000 2.032 302 K HA -0.276 4.043 4.320 -0.001 0.000 0.209 302 K C 2.156 178.714 176.600 -0.069 0.000 1.048 302 K CA 1.901 58.161 56.287 -0.046 0.000 0.927 302 K CB -0.292 32.203 32.500 -0.010 0.000 0.712 302 K HN 0.554 nan 8.250 nan 0.000 0.441 303 E N -0.015 120.143 120.200 -0.071 0.000 2.118 303 E HA -0.296 4.053 4.350 -0.001 0.000 0.195 303 E C 2.088 178.597 176.600 -0.151 0.000 0.992 303 E CA 1.352 57.706 56.400 -0.075 0.000 0.804 303 E CB -0.024 29.649 29.700 -0.045 0.000 0.741 303 E HN 0.254 nan 8.360 nan 0.000 0.458 304 Q N 0.152 119.798 119.800 -0.256 0.000 2.083 304 Q HA -0.081 4.259 4.340 -0.001 0.000 0.198 304 Q C 1.774 177.515 176.000 -0.432 0.000 0.969 304 Q CA 1.706 57.221 55.803 -0.481 0.000 0.838 304 Q CB -0.477 27.771 28.738 -0.816 0.000 0.900 304 Q HN 0.461 nan 8.270 nan 0.000 0.436 305 F N 0.302 120.048 119.950 -0.339 0.000 2.216 305 F HA -0.154 4.373 4.527 -0.001 0.000 0.300 305 F C 2.293 177.964 175.800 -0.216 0.000 1.085 305 F CA 1.067 58.835 58.000 -0.388 0.000 1.326 305 F CB -0.020 38.602 39.000 -0.630 0.000 1.027 305 F HN 0.145 nan 8.300 nan 0.000 0.497 306 K N 0.969 121.382 120.400 0.023 0.000 2.062 306 K HA -0.117 4.202 4.320 -0.001 0.000 0.205 306 K C 2.228 178.851 176.600 0.038 0.000 1.051 306 K CA 1.163 57.485 56.287 0.058 0.000 0.941 306 K CB -0.267 32.248 32.500 0.025 0.000 0.719 306 K HN 0.134 nan 8.250 nan 0.000 0.440 307 A N 1.529 124.307 122.820 -0.070 0.000 1.902 307 A HA -0.110 4.209 4.320 -0.001 0.000 0.217 307 A C 2.143 179.651 177.584 -0.127 0.000 1.181 307 A CA 1.342 53.315 52.037 -0.105 0.000 0.623 307 A CB -0.679 18.213 19.000 -0.180 0.000 0.818 307 A HN 0.346 nan 8.150 nan 0.000 0.443 308 L N -1.973 119.116 121.223 -0.223 0.000 2.079 308 L HA -0.211 4.128 4.340 -0.001 0.000 0.210 308 L C 2.636 179.462 176.870 -0.072 0.000 1.081 308 L CA 1.389 56.046 54.840 -0.305 0.000 0.752 308 L CB -0.417 41.197 42.059 -0.742 0.000 0.896 308 L HN 0.745 nan 8.230 nan 0.000 0.433 309 W N 0.828 122.059 121.300 -0.114 0.000 2.453 309 W HA -0.143 4.516 4.660 -0.001 0.000 0.289 309 W C 2.342 178.889 176.519 0.046 0.000 1.215 309 W CA 1.119 58.492 57.345 0.047 0.000 1.297 309 W CB -0.003 29.515 29.460 0.097 0.000 1.113 309 W HN 0.264 nan 8.180 nan 0.000 0.551 310 Q N 0.378 120.247 119.800 0.115 0.000 2.170 310 Q HA -0.199 4.140 4.340 -0.001 0.000 0.203 310 Q C 1.956 177.924 176.000 -0.054 0.000 0.976 310 Q CA 1.977 57.801 55.803 0.035 0.000 0.858 310 Q CB -0.369 28.400 28.738 0.052 0.000 0.907 310 Q HN 0.502 nan 8.270 nan 0.000 0.433 311 I N -2.041 118.489 120.570 -0.067 0.000 3.684 311 I HA 0.086 4.255 4.170 -0.001 0.000 0.304 311 I C 0.830 176.888 176.117 -0.098 0.000 1.278 311 I CA -0.240 61.018 61.300 -0.070 0.000 1.272 311 I CB -0.071 37.898 38.000 -0.050 0.000 1.029 311 I HN -0.114 nan 8.210 nan 0.000 0.458 312 R N 3.282 123.667 120.500 -0.191 0.000 2.522 312 R HA -0.013 4.327 4.340 -0.001 0.000 0.284 312 R C -0.349 175.824 176.300 -0.211 0.000 1.032 312 R CA 0.824 56.782 56.100 -0.238 0.000 1.049 312 R CB 0.354 30.315 30.300 -0.566 0.000 0.956 312 R HN 0.504 nan 8.270 nan 0.000 0.422 313 D N 1.473 121.804 120.400 -0.115 0.000 2.636 313 D HA 0.074 4.713 4.640 -0.001 0.000 0.270 313 D C -0.962 175.312 176.300 -0.042 0.000 1.430 313 D CA -0.529 53.424 54.000 -0.078 0.000 0.796 313 D CB 0.090 40.862 40.800 -0.046 0.000 1.117 313 D HN 0.438 nan 8.370 nan 0.000 0.480 314 D N 1.212 121.589 120.400 -0.038 0.000 2.399 314 D HA 0.331 4.970 4.640 -0.001 0.000 0.241 314 D C 0.761 177.076 176.300 0.025 0.000 1.133 314 D CA 0.130 54.142 54.000 0.019 0.000 0.890 314 D CB 0.653 41.482 40.800 0.048 0.000 1.201 314 D HN 0.263 nan 8.370 nan 0.000 0.432 315 R N 1.335 121.860 120.500 0.042 0.000 2.416 315 R HA 0.050 4.389 4.340 -0.001 0.000 0.247 315 R C -0.180 176.113 176.300 -0.011 0.000 1.178 315 R CA -0.531 55.582 56.100 0.022 0.000 1.278 315 R CB -1.208 29.087 30.300 -0.007 0.000 1.386 315 R HN 0.441 nan 8.270 nan 0.000 0.765 316 Y N 1.690 121.925 120.300 -0.108 0.000 2.081 316 Y HA -0.254 4.296 4.550 -0.001 0.000 0.280 316 Y C 2.011 177.703 175.900 -0.346 0.000 1.163 316 Y CA 2.750 60.703 58.100 -0.246 0.000 1.135 316 Y CB 0.126 38.398 38.460 -0.314 0.000 0.970 316 Y HN 0.318 nan 8.280 nan 0.000 0.498 317 S N -0.047 115.577 115.700 -0.126 0.000 2.383 317 S HA -0.170 4.299 4.470 -0.001 0.000 0.227 317 S C 1.460 175.996 174.600 -0.106 0.000 1.026 317 S CA 1.323 59.486 58.200 -0.062 0.000 0.981 317 S CB -0.345 62.917 63.200 0.102 0.000 0.818 317 S HN 0.532 nan 8.310 nan 0.000 0.472 318 D N 1.347 121.678 120.400 -0.115 0.000 2.144 318 D HA -0.057 4.583 4.640 -0.001 0.000 0.200 318 D C 1.966 178.152 176.300 -0.190 0.000 0.978 318 D CA 0.857 54.799 54.000 -0.097 0.000 0.833 318 D CB -0.268 40.499 40.800 -0.054 0.000 0.961 318 D HN 0.507 nan 8.370 nan 0.000 0.470 319 E N 0.262 120.287 120.200 -0.292 0.000 2.051 319 E HA -0.144 4.206 4.350 -0.001 0.000 0.192 319 E C 2.114 178.417 176.600 -0.495 0.000 0.991 319 E CA 0.676 56.863 56.400 -0.356 0.000 0.799 319 E CB 0.120 29.579 29.700 -0.402 0.000 0.748 319 E HN 0.039 nan 8.360 nan 0.000 0.449 320 R N 0.307 120.331 120.500 -0.794 0.000 2.096 320 R HA -0.062 4.277 4.340 -0.001 0.000 0.235 320 R C 2.345 178.205 176.300 -0.733 0.000 1.127 320 R CA 1.194 56.654 56.100 -1.066 0.000 0.968 320 R CB -1.234 27.851 30.300 -2.025 0.000 0.861 320 R HN 0.199 nan 8.270 nan 0.000 0.440 321 T N 1.160 115.486 114.554 -0.380 0.000 2.708 321 T HA -0.084 4.265 4.350 -0.001 0.000 0.266 321 T C 1.840 176.502 174.700 -0.063 0.000 1.037 321 T CA 1.611 63.695 62.100 -0.026 0.000 1.146 321 T CB -0.217 68.724 68.868 0.122 0.000 0.865 321 T HN 0.383 nan 8.240 nan 0.000 0.435 322 A N 0.982 123.732 122.820 -0.117 0.000 1.933 322 A HA -0.146 4.174 4.320 -0.001 0.000 0.218 322 A C 2.226 179.744 177.584 -0.109 0.000 1.175 322 A CA 1.908 53.889 52.037 -0.094 0.000 0.628 322 A CB -0.678 18.261 19.000 -0.101 0.000 0.814 322 A HN 0.439 nan 8.150 nan 0.000 0.444 323 Q N -0.348 119.347 119.800 -0.176 0.000 2.167 323 Q HA -0.095 4.245 4.340 -0.001 0.000 0.202 323 Q C 1.959 177.895 176.000 -0.107 0.000 0.970 323 Q CA 2.330 58.036 55.803 -0.161 0.000 0.855 323 Q CB -0.751 27.845 28.738 -0.237 0.000 0.911 323 Q HN 0.586 nan 8.270 nan 0.000 0.438 324 T N -0.499 113.998 114.554 -0.095 0.000 2.708 324 T HA -0.107 4.243 4.350 -0.001 0.000 0.266 324 T C 1.760 176.477 174.700 0.028 0.000 1.037 324 T CA 1.448 63.559 62.100 0.017 0.000 1.146 324 T CB -0.409 68.551 68.868 0.154 0.000 0.865 324 T HN 0.104 nan 8.240 nan 0.000 0.435 325 V N 1.761 121.685 119.914 0.016 0.000 2.332 325 V HA -0.180 3.939 4.120 -0.001 0.000 0.248 325 V C 2.853 178.942 176.094 -0.008 0.000 1.055 325 V CA 1.722 64.027 62.300 0.008 0.000 1.038 325 V CB -1.132 30.694 31.823 0.005 0.000 0.651 325 V HN 0.543 nan 8.190 nan 0.000 0.450 326 A N -0.041 122.765 122.820 -0.024 0.000 2.015 326 A HA -0.158 4.162 4.320 -0.001 0.000 0.219 326 A C 1.980 179.550 177.584 -0.022 0.000 1.163 326 A CA 1.599 53.619 52.037 -0.028 0.000 0.646 326 A CB -0.504 18.469 19.000 -0.045 0.000 0.806 326 A HN 0.578 nan 8.150 nan 0.000 0.448 327 N N -0.224 118.465 118.700 -0.018 0.000 2.409 327 N HA -0.043 4.696 4.740 -0.001 0.000 0.179 327 N C 1.408 176.918 175.510 0.000 0.000 1.032 327 N CA 0.341 53.386 53.050 -0.009 0.000 0.898 327 N CB -0.267 38.218 38.487 -0.003 0.000 0.971 327 N HN 0.326 nan 8.380 nan 0.000 0.441 328 R N 1.292 121.793 120.500 0.002 0.000 2.249 328 R HA -0.026 4.313 4.340 -0.001 0.000 0.230 328 R C 0.352 176.650 176.300 -0.004 0.000 1.121 328 R CA 0.238 56.338 56.100 -0.001 0.000 0.997 328 R CB -0.471 29.827 30.300 -0.004 0.000 0.867 328 R HN 0.417 nan 8.270 nan 0.000 0.465 329 Q N 0.000 119.796 119.800 -0.006 0.000 2.315 329 Q HA 0.000 4.339 4.340 -0.001 0.000 0.214 329 Q CA 0.000 55.799 55.803 -0.007 0.000 1.022 329 Q CB 0.000 28.735 28.738 -0.006 0.000 1.108 329 Q HN 0.000 nan 8.270 nan 0.000 0.481