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 1yg9_1_A DATA FIRST_RESID -8 DATA SEQUENCE GASIVPLYKL VHVFINTXXX XQYAGITKIG XXNQNFLTVF DSTScNVVVA DATA SEQUENCE SQEcVGGAcP NLQKYEKLKP XXXKYIDGNV QVKFDTGSAV GRGIEDSLTI DATA SEQUENCE SQLTTSQQDI VLADELXSQE VCILSADVVV GIAAGcPNAL KGKTVLENFV DATA SEQUENCE EENLIXAPVF SIHHARFGEH FGEIIFGGSD WKYVDGEFTY VPLVGDDSWK DATA SEQUENCE FRLDGVKIGD TTVAPAGXTQ AIIDTSKAII VGPKAYVNPI NEAIGcVVEK DATA SEQUENCE RRIcKLDcSK IPSLPDVTFV INGRNFNISS QYYIQQNGNL cYSGFQPXGH DATA SEQUENCE SXXXXDHFFI GDFFVDHYYS EFNWENKTMG FGRSVE 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 -8 G HA2 0.000 nan 3.960 nan 0.000 0.244 -8 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 -8 G C 0.000 174.911 174.900 0.019 0.000 0.946 -8 G CA 0.000 45.111 45.100 0.018 0.000 0.502 -7 A N 0.311 123.145 122.820 0.023 0.000 1.969 -7 A HA 0.377 4.697 4.320 0.001 0.000 0.218 -7 A C 1.662 179.261 177.584 0.024 0.000 1.169 -7 A CA 2.030 54.080 52.037 0.022 0.000 0.635 -7 A CB -0.797 18.218 19.000 0.024 0.000 0.810 -7 A HN 1.564 nan 8.150 nan 0.000 0.445 -6 S N -0.711 115.007 115.700 0.029 0.000 3.405 -6 S HA -0.158 4.312 4.470 0.001 0.000 0.373 -6 S C 0.066 174.684 174.600 0.031 0.000 0.939 -6 S CA 0.664 58.884 58.200 0.033 0.000 1.295 -6 S CB -1.680 61.536 63.200 0.027 0.000 0.919 -6 S HN 0.490 nan 8.310 nan 0.000 0.535 -5 I N 0.992 121.582 120.570 0.034 0.000 2.575 -5 I HA 0.124 4.294 4.170 0.001 0.000 0.285 -5 I C 0.887 177.021 176.117 0.028 0.000 1.085 -5 I CA -0.555 60.761 61.300 0.027 0.000 1.403 -5 I CB 0.732 38.747 38.000 0.026 0.000 1.409 -5 I HN 0.063 nan 8.210 nan 0.000 0.557 -4 V N 8.203 128.128 119.914 0.019 0.000 2.479 -4 V HA 0.080 4.200 4.120 0.001 0.000 0.281 -4 V C -1.843 174.255 176.094 0.007 0.000 1.031 -4 V CA -1.128 61.182 62.300 0.017 0.000 1.038 -4 V CB 0.004 31.832 31.823 0.008 0.000 0.981 -4 V HN 0.615 nan 8.190 nan 0.000 0.478 -3 P HA 0.103 nan 4.420 nan 0.000 0.272 -3 P C 0.700 177.963 177.300 -0.063 0.000 1.230 -3 P CA -0.507 62.598 63.100 0.009 0.000 0.788 -3 P CB 0.681 32.419 31.700 0.062 0.000 0.949 -2 L N 1.322 122.452 121.223 -0.155 0.000 2.046 -2 L HA -0.038 4.302 4.340 0.001 0.000 0.208 -2 L C 0.097 176.620 176.870 -0.578 0.000 1.077 -2 L CA 1.865 56.452 54.840 -0.421 0.000 0.747 -2 L CB -0.765 40.927 42.059 -0.612 0.000 0.896 -2 L HN 0.276 nan 8.230 nan 0.000 0.432 -1 Y N -1.084 119.231 120.300 0.024 0.000 2.409 -1 Y HA 0.347 4.897 4.550 0.001 0.000 0.343 -1 Y C 1.169 177.098 175.900 0.048 0.000 0.973 -1 Y CA -1.010 57.110 58.100 0.032 0.000 1.064 -1 Y CB 1.325 39.798 38.460 0.021 0.000 1.207 -1 Y HN -0.179 nan 8.280 nan 0.000 0.452 0 K N 2.000 122.521 120.400 0.201 0.000 2.062 0 K HA 0.172 4.493 4.320 0.001 0.000 0.205 0 K C -0.434 176.240 176.600 0.123 0.000 1.051 0 K CA 1.087 57.457 56.287 0.137 0.000 0.941 0 K CB 0.274 32.840 32.500 0.109 0.000 0.719 0 K HN 0.481 nan 8.250 nan 0.000 0.440 1 L N 0.852 122.151 121.223 0.127 0.000 2.464 1 L HA 0.344 4.685 4.340 0.001 0.000 0.266 1 L C -1.280 175.619 176.870 0.049 0.000 0.965 1 L CA -0.911 53.947 54.840 0.029 0.000 0.833 1 L CB 2.608 44.630 42.059 -0.062 0.000 1.296 1 L HN -0.279 nan 8.230 nan 0.000 0.405 2 V N 1.399 121.318 119.914 0.009 0.000 2.350 2 V HA 0.329 4.449 4.120 0.001 0.000 0.285 2 V C -0.698 175.421 176.094 0.042 0.000 1.014 2 V CA -0.635 61.681 62.300 0.026 0.000 0.831 2 V CB 1.151 32.950 31.823 -0.041 0.000 1.000 2 V HN 0.586 nan 8.190 nan 0.000 0.433 3 H N 2.825 121.942 119.070 0.079 0.000 2.604 3 H HA 0.602 5.158 4.556 0.001 0.000 0.306 3 H C -0.331 175.052 175.328 0.092 0.000 1.075 3 H CA -0.259 55.845 56.048 0.094 0.000 1.357 3 H CB 1.463 31.302 29.762 0.128 0.000 1.426 3 H HN 0.411 nan 8.280 nan 0.000 0.470 4 V N 5.079 125.087 119.914 0.157 0.000 2.483 4 V HA 0.087 4.208 4.120 0.001 0.000 0.297 4 V C -0.291 175.886 176.094 0.138 0.000 1.027 4 V CA -1.009 61.386 62.300 0.159 0.000 0.855 4 V CB 0.965 32.879 31.823 0.153 0.000 0.995 4 V HN 0.649 nan 8.190 nan 0.000 0.424 5 F N 7.213 127.196 119.950 0.055 0.000 2.607 5 F HA 0.431 4.958 4.527 0.001 0.000 0.374 5 F C 0.190 176.025 175.800 0.058 0.000 1.104 5 F CA 0.181 58.198 58.000 0.028 0.000 1.296 5 F CB 0.363 39.357 39.000 -0.010 0.000 1.085 5 F HN 0.509 nan 8.300 nan 0.000 0.584 6 I N 3.861 124.013 120.570 -0.697 0.000 2.647 6 I HA 0.474 4.644 4.170 0.001 0.000 0.295 6 I C -0.976 174.677 176.117 -0.773 0.000 1.078 6 I CA -1.228 59.813 61.300 -0.432 0.000 1.048 6 I CB 1.874 39.767 38.000 -0.177 0.000 1.239 6 I HN 0.650 nan 8.210 nan 0.000 0.421 7 N N 3.014 121.546 118.700 -0.281 0.000 2.443 7 N HA 0.306 5.047 4.740 0.001 0.000 0.294 7 N C 0.126 175.602 175.510 -0.056 0.000 1.289 7 N CA -0.290 52.701 53.050 -0.097 0.000 0.966 7 N CB -0.166 38.412 38.487 0.151 0.000 1.122 7 N HN 0.735 nan 8.380 nan 0.000 0.569 14 Y N -1.403 118.847 120.300 -0.083 0.000 3.689 14 Y HA -0.189 4.361 4.550 0.001 0.000 0.221 14 Y C 0.036 175.969 175.900 0.057 0.000 1.247 14 Y CA 0.675 58.742 58.100 -0.055 0.000 1.671 14 Y CB -1.816 36.562 38.460 -0.136 0.000 1.521 14 Y HN 0.290 nan 8.280 nan 0.000 0.632 15 A N -0.059 122.837 122.820 0.128 0.000 2.342 15 A HA 0.922 5.242 4.320 0.001 0.000 0.323 15 A C 0.632 178.322 177.584 0.177 0.000 1.125 15 A CA 0.070 52.167 52.037 0.101 0.000 0.785 15 A CB 1.303 20.336 19.000 0.056 0.000 1.221 15 A HN 0.734 nan 8.150 nan 0.000 0.463 16 G N 0.397 109.337 108.800 0.234 0.000 3.015 16 G HA2 0.579 4.539 3.960 0.001 0.000 0.281 16 G HA3 0.579 4.539 3.960 0.001 0.000 0.281 16 G C -0.867 174.177 174.900 0.239 0.000 1.386 16 G CA -0.679 44.633 45.100 0.353 0.000 0.959 16 G HN 0.514 nan 8.290 nan 0.000 0.522 17 I N 1.577 122.296 120.570 0.249 0.000 2.365 17 I HA 0.390 4.560 4.170 0.001 0.000 0.291 17 I C 0.705 176.943 176.117 0.201 0.000 1.004 17 I CA -0.284 61.120 61.300 0.174 0.000 1.311 17 I CB 0.602 38.675 38.000 0.123 0.000 1.401 17 I HN 0.600 nan 8.210 nan 0.000 0.491 18 T N 3.095 117.756 114.554 0.179 0.000 2.916 18 T HA 0.556 4.906 4.350 0.001 0.000 0.292 18 T C -0.580 174.242 174.700 0.204 0.000 1.055 18 T CA -0.978 61.237 62.100 0.192 0.000 1.009 18 T CB 2.684 71.653 68.868 0.169 0.000 1.118 18 T HN 0.570 nan 8.240 nan 0.000 0.497 19 K N 2.049 122.557 120.400 0.180 0.000 2.358 19 K HA 0.617 4.938 4.320 0.001 0.000 0.260 19 K C -1.200 175.529 176.600 0.216 0.000 0.956 19 K CA -0.915 55.481 56.287 0.180 0.000 0.834 19 K CB 0.921 33.481 32.500 0.101 0.000 1.102 19 K HN 0.673 nan 8.250 nan 0.000 0.431 20 I N 4.534 125.300 120.570 0.326 0.000 2.355 20 I HA 0.337 4.508 4.170 0.001 0.000 0.288 20 I C 0.580 176.866 176.117 0.283 0.000 0.999 20 I CA -0.265 61.208 61.300 0.288 0.000 1.163 20 I CB 1.329 39.490 38.000 0.268 0.000 1.316 20 I HN 0.989 nan 8.210 nan 0.000 0.454 25 Q N 0.611 120.405 119.800 -0.011 0.000 2.340 25 Q HA 0.462 4.802 4.340 0.001 0.000 0.268 25 Q C -1.361 174.496 176.000 -0.239 0.000 1.031 25 Q CA -0.580 55.119 55.803 -0.173 0.000 0.804 25 Q CB 1.336 29.939 28.738 -0.225 0.000 1.286 25 Q HN 0.312 nan 8.270 nan 0.000 0.448 26 N N 2.529 121.039 118.700 -0.317 0.000 2.499 26 N HA 0.429 5.170 4.740 0.001 0.000 0.281 26 N C -1.465 173.786 175.510 -0.432 0.000 1.098 26 N CA -0.033 52.893 53.050 -0.207 0.000 0.979 26 N CB 0.807 39.227 38.487 -0.112 0.000 1.121 26 N HN 0.290 nan 8.380 nan 0.000 0.466 27 F N 1.070 121.034 119.950 0.023 0.000 2.578 27 F HA 0.331 4.858 4.527 0.001 0.000 0.311 27 F C -0.450 175.353 175.800 0.005 0.000 1.094 27 F CA -1.052 56.956 58.000 0.013 0.000 0.923 27 F CB 1.237 40.242 39.000 0.008 0.000 1.230 27 F HN 0.202 nan 8.300 nan 0.000 0.450 28 L N 2.705 124.041 121.223 0.189 0.000 2.313 28 L HA 0.486 4.827 4.340 0.001 0.000 0.282 28 L C -0.300 176.609 176.870 0.065 0.000 1.092 28 L CA 0.588 55.494 54.840 0.111 0.000 0.831 28 L CB 0.343 42.457 42.059 0.092 0.000 1.159 28 L HN 0.594 nan 8.230 nan 0.000 0.442 29 T N 4.814 119.346 114.554 -0.036 0.000 2.809 29 T HA 0.421 4.772 4.350 0.001 0.000 0.284 29 T C -0.489 173.995 174.700 -0.360 0.000 0.992 29 T CA -0.444 61.527 62.100 -0.215 0.000 0.957 29 T CB 1.304 69.963 68.868 -0.348 0.000 0.942 29 T HN 0.300 nan 8.240 nan 0.000 0.439 30 V N 4.472 124.273 119.914 -0.189 0.000 2.488 30 V HA 0.283 4.403 4.120 0.001 0.000 0.277 30 V C -0.279 175.697 176.094 -0.196 0.000 1.046 30 V CA -0.419 61.821 62.300 -0.100 0.000 0.986 30 V CB -0.236 31.651 31.823 0.106 0.000 0.989 30 V HN 0.743 nan 8.190 nan 0.000 0.475 31 F N 3.302 123.298 119.950 0.077 0.000 2.404 31 F HA 0.302 4.829 4.527 0.001 0.000 0.359 31 F C 0.514 176.322 175.800 0.014 0.000 1.134 31 F CA -0.576 57.437 58.000 0.021 0.000 1.160 31 F CB 0.505 39.478 39.000 -0.046 0.000 1.186 31 F HN 0.439 nan 8.300 nan 0.000 0.526 32 D N 1.741 122.255 120.400 0.191 0.000 2.412 32 D HA 0.101 4.742 4.640 0.001 0.000 0.224 32 D C 0.982 177.385 176.300 0.173 0.000 1.093 32 D CA -0.229 53.886 54.000 0.193 0.000 0.850 32 D CB 1.138 42.116 40.800 0.297 0.000 1.046 32 D HN 0.425 nan 8.370 nan 0.000 0.507 33 S N 1.355 117.150 115.700 0.159 0.000 2.547 33 S HA -0.133 4.338 4.470 0.001 0.000 0.235 33 S C 1.481 176.310 174.600 0.382 0.000 0.980 33 S CA 0.985 59.347 58.200 0.270 0.000 0.941 33 S CB -0.428 62.909 63.200 0.228 0.000 0.763 33 S HN 0.516 nan 8.310 nan 0.000 0.532 34 T N -1.037 113.684 114.554 0.280 0.000 3.054 34 T HA 0.346 4.696 4.350 0.001 0.000 0.255 34 T C 0.586 175.392 174.700 0.177 0.000 1.035 34 T CA 0.150 62.408 62.100 0.263 0.000 0.941 34 T CB -0.079 68.960 68.868 0.285 0.000 1.026 34 T HN 0.511 nan 8.240 nan 0.000 0.533 35 S N -1.289 114.494 115.700 0.138 0.000 2.667 35 S HA 0.602 5.072 4.470 0.001 0.000 0.292 35 S C 0.261 174.875 174.600 0.025 0.000 1.126 35 S CA -0.654 57.582 58.200 0.060 0.000 0.881 35 S CB 1.477 64.692 63.200 0.025 0.000 1.132 35 S HN 0.166 nan 8.310 nan 0.000 0.492 36 c N 0.956 119.542 118.600 -0.022 0.000 3.392 36 c HA 0.478 5.048 4.570 0.001 0.000 0.301 36 c C -0.110 173.937 174.090 -0.072 0.000 1.354 36 c CA -0.282 56.016 56.329 -0.052 0.000 1.732 36 c CB -1.695 40.776 42.510 -0.065 0.000 2.269 36 c HN 0.782 nan 8.230 nan 0.000 0.673 37 N N 0.193 118.846 118.700 -0.079 0.000 2.402 37 N HA 0.479 5.220 4.740 0.001 0.000 0.294 37 N C -1.150 174.290 175.510 -0.117 0.000 1.203 37 N CA -0.227 52.762 53.050 -0.101 0.000 0.838 37 N CB 1.807 40.230 38.487 -0.107 0.000 1.306 37 N HN -0.082 nan 8.380 nan 0.000 0.510 38 V N 1.379 121.211 119.914 -0.137 0.000 2.407 38 V HA 0.361 4.482 4.120 0.001 0.000 0.278 38 V C -0.047 175.931 176.094 -0.193 0.000 1.037 38 V CA -0.563 61.639 62.300 -0.164 0.000 0.900 38 V CB 1.345 33.066 31.823 -0.169 0.000 0.983 38 V HN 0.328 nan 8.190 nan 0.000 0.459 39 V N 5.629 125.414 119.914 -0.216 0.000 2.483 39 V HA 0.592 4.712 4.120 0.001 0.000 0.297 39 V C -0.441 175.493 176.094 -0.267 0.000 1.027 39 V CA -0.615 61.550 62.300 -0.224 0.000 0.855 39 V CB 1.950 33.648 31.823 -0.208 0.000 0.995 39 V HN 0.601 nan 8.190 nan 0.000 0.424 40 V N 4.192 123.929 119.914 -0.294 0.000 2.789 40 V HA 0.910 5.031 4.120 0.001 0.000 0.311 40 V C 0.247 176.219 176.094 -0.204 0.000 1.073 40 V CA -0.308 61.787 62.300 -0.343 0.000 0.921 40 V CB 2.123 33.620 31.823 -0.543 0.000 1.009 40 V HN 1.142 nan 8.190 nan 0.000 0.426 41 A N 4.530 127.284 122.820 -0.110 0.000 2.388 41 A HA 0.699 5.019 4.320 0.001 0.000 0.257 41 A C 0.556 178.160 177.584 0.034 0.000 1.095 41 A CA 0.415 52.433 52.037 -0.031 0.000 0.791 41 A CB 0.447 19.453 19.000 0.009 0.000 1.029 41 A HN 1.568 nan 8.150 nan 0.000 0.489 42 S N 1.452 117.175 115.700 0.039 0.000 2.681 42 S HA 0.212 4.682 4.470 0.001 0.000 0.270 42 S C 0.689 175.350 174.600 0.101 0.000 1.209 42 S CA -0.450 57.810 58.200 0.100 0.000 0.988 42 S CB 0.695 63.947 63.200 0.086 0.000 1.006 42 S HN 0.643 nan 8.310 nan 0.000 0.558 43 Q N 0.331 120.199 119.800 0.115 0.000 2.291 43 Q HA -0.055 4.285 4.340 0.001 0.000 0.206 43 Q C 1.241 177.277 176.000 0.059 0.000 0.976 43 Q CA 1.372 57.222 55.803 0.080 0.000 0.875 43 Q CB -0.437 28.344 28.738 0.071 0.000 0.927 43 Q HN 0.785 nan 8.270 nan 0.000 0.450 44 E N -0.695 119.541 120.200 0.060 0.000 2.478 44 E HA 0.002 4.352 4.350 0.001 0.000 0.194 44 E C 0.229 176.847 176.600 0.031 0.000 1.045 44 E CA -0.139 56.287 56.400 0.042 0.000 0.868 44 E CB 0.036 29.761 29.700 0.042 0.000 0.885 44 E HN 0.143 nan 8.360 nan 0.000 0.505 45 c N 1.595 120.215 118.600 0.032 0.000 2.629 45 c HA 0.410 4.980 4.570 0.001 0.000 0.410 45 c C 0.307 174.408 174.090 0.017 0.000 1.339 45 c CA -0.642 55.699 56.329 0.019 0.000 1.810 45 c CB -1.274 41.246 42.510 0.017 0.000 2.549 45 c HN 0.206 nan 8.230 nan 0.000 0.589 46 V N 4.823 124.743 119.914 0.010 0.000 3.007 46 V HA 1.044 5.164 4.120 0.001 0.000 0.311 46 V C 0.173 176.269 176.094 0.004 0.000 1.120 46 V CA 0.391 62.696 62.300 0.009 0.000 0.980 46 V CB 0.908 32.736 31.823 0.008 0.000 1.033 46 V HN 2.208 nan 8.190 nan 0.000 0.429 47 G N 0.766 109.568 108.800 0.004 0.000 2.781 47 G HA2 0.441 4.402 3.960 0.001 0.000 0.683 47 G HA3 0.441 4.402 3.960 0.001 0.000 0.683 47 G C 0.808 175.708 174.900 0.000 0.000 1.390 47 G CA 0.203 45.303 45.100 0.001 0.000 0.850 47 G HN 3.077 nan 8.290 nan 0.000 0.557 48 G N -0.220 108.580 108.800 -0.001 0.000 2.596 48 G HA2 0.134 4.094 3.960 0.001 0.000 0.295 48 G HA3 0.134 4.094 3.960 0.001 0.000 0.295 48 G C 1.809 176.712 174.900 0.005 0.000 1.240 48 G CA 2.525 47.624 45.100 -0.002 0.000 0.985 48 G HN 2.574 nan 8.290 nan 0.000 0.555 49 A N -1.086 121.737 122.820 0.005 0.000 2.070 49 A HA 0.165 4.485 4.320 0.001 0.000 0.220 49 A C 1.775 179.371 177.584 0.019 0.000 1.159 49 A CA 1.939 53.986 52.037 0.016 0.000 0.656 49 A CB -0.625 18.384 19.000 0.015 0.000 0.800 49 A HN 1.423 nan 8.150 nan 0.000 0.453 50 c N 1.901 120.509 118.600 0.013 0.000 2.428 50 c HA 0.280 4.850 4.570 0.001 0.000 0.362 50 c C -0.312 173.790 174.090 0.020 0.000 1.114 50 c CA -0.398 55.943 56.329 0.019 0.000 1.473 50 c CB -0.645 41.874 42.510 0.015 0.000 2.003 50 c HN 0.571 nan 8.230 nan 0.000 0.526 51 P HA 0.066 nan 4.420 nan 0.000 0.244 51 P C 0.445 177.759 177.300 0.023 0.000 1.191 51 P CA 0.776 63.888 63.100 0.021 0.000 0.829 51 P CB 0.301 32.011 31.700 0.016 0.000 1.008 52 N N -0.179 118.537 118.700 0.027 0.000 2.230 52 N HA 0.131 4.872 4.740 0.001 0.000 0.202 52 N C 0.295 175.829 175.510 0.040 0.000 1.119 52 N CA -0.372 52.694 53.050 0.027 0.000 0.851 52 N CB 0.173 38.674 38.487 0.024 0.000 0.990 52 N HN 0.051 nan 8.380 nan 0.000 0.497 53 L N 1.960 123.212 121.223 0.049 0.000 2.455 53 L HA 0.036 4.377 4.340 0.001 0.000 0.272 53 L C -0.201 176.723 176.870 0.090 0.000 1.174 53 L CA 0.045 54.928 54.840 0.071 0.000 0.869 53 L CB 0.514 42.610 42.059 0.063 0.000 1.130 53 L HN 0.071 nan 8.230 nan 0.000 0.474 54 Q N 5.397 125.279 119.800 0.136 0.000 2.279 54 Q HA 0.276 4.616 4.340 0.001 0.000 0.256 54 Q C -0.752 175.431 176.000 0.306 0.000 0.937 54 Q CA -0.030 55.872 55.803 0.165 0.000 0.933 54 Q CB 1.252 30.057 28.738 0.112 0.000 1.189 54 Q HN 0.598 nan 8.270 nan 0.000 0.417 55 K N 1.452 121.996 120.400 0.241 0.000 2.123 55 K HA 0.266 4.587 4.320 0.001 0.000 0.248 55 K C -0.546 176.281 176.600 0.378 0.000 0.969 55 K CA -0.817 55.629 56.287 0.265 0.000 0.882 55 K CB 1.232 33.822 32.500 0.150 0.000 1.080 55 K HN 0.463 nan 8.250 nan 0.000 0.441 56 Y N 1.584 122.009 120.300 0.207 0.000 2.650 56 Y HA -0.128 4.423 4.550 0.001 0.000 0.331 56 Y C 0.765 176.737 175.900 0.119 0.000 1.165 56 Y CA 0.717 58.945 58.100 0.213 0.000 1.473 56 Y CB 0.477 38.978 38.460 0.068 0.000 1.224 56 Y HN 0.698 nan 8.280 nan 0.000 0.533 57 E N 3.632 123.722 120.200 -0.183 0.000 2.452 57 E HA -0.024 4.326 4.350 0.001 0.000 0.197 57 E C 0.124 176.530 176.600 -0.324 0.000 1.022 57 E CA -0.142 56.141 56.400 -0.195 0.000 0.890 57 E CB 0.323 29.945 29.700 -0.129 0.000 0.918 57 E HN 0.463 nan 8.360 nan 0.000 0.496 58 K N 1.507 121.509 120.400 -0.662 0.000 2.472 58 K HA -0.042 4.278 4.320 0.001 0.000 0.280 58 K C 0.811 177.264 176.600 -0.245 0.000 1.028 58 K CA -0.074 55.927 56.287 -0.477 0.000 1.045 58 K CB 0.478 32.591 32.500 -0.644 0.000 0.902 58 K HN 0.075 nan 8.250 nan 0.000 0.478 59 L N 3.521 124.671 121.223 -0.121 0.000 2.179 59 L HA -0.039 4.302 4.340 0.001 0.000 0.208 59 L C 0.593 177.464 176.870 0.001 0.000 1.096 59 L CA 1.007 55.820 54.840 -0.045 0.000 0.779 59 L CB -0.002 42.037 42.059 -0.033 0.000 0.922 59 L HN 0.535 nan 8.230 nan 0.000 0.443 60 K N 0.396 120.792 120.400 -0.006 0.000 2.579 60 K HA 0.356 4.677 4.320 0.001 0.000 0.225 60 K C -2.339 174.266 176.600 0.008 0.000 0.992 60 K CA -1.532 54.776 56.287 0.036 0.000 1.018 60 K CB 1.595 34.120 32.500 0.041 0.000 1.249 60 K HN -0.126 nan 8.250 nan 0.000 0.489 66 Y N 3.371 123.680 120.300 0.015 0.000 2.346 66 Y HA 0.198 4.748 4.550 0.001 0.000 0.330 66 Y C 1.330 177.224 175.900 -0.009 0.000 1.178 66 Y CA -0.063 58.036 58.100 -0.002 0.000 1.331 66 Y CB 0.668 39.127 38.460 -0.001 0.000 1.253 66 Y HN 0.442 nan 8.280 nan 0.000 0.529 67 I N -1.067 119.584 120.570 0.136 0.000 3.064 67 I HA 0.408 4.578 4.170 0.001 0.000 0.340 67 I C -0.400 175.753 176.117 0.060 0.000 1.405 67 I CA -0.058 61.283 61.300 0.069 0.000 0.912 67 I CB 0.353 38.365 38.000 0.020 0.000 1.993 67 I HN 0.548 nan 8.210 nan 0.000 0.547 68 D N 1.586 121.974 120.400 -0.020 0.000 2.469 68 D HA 0.218 4.859 4.640 0.001 0.000 0.240 68 D C 1.052 177.309 176.300 -0.071 0.000 1.087 68 D CA 0.379 54.343 54.000 -0.060 0.000 0.876 68 D CB 1.570 42.342 40.800 -0.048 0.000 1.160 68 D HN 0.568 nan 8.370 nan 0.000 0.497 69 G N 0.266 109.040 108.800 -0.043 0.000 2.667 69 G HA2 0.346 4.306 3.960 0.001 0.000 0.310 69 G HA3 0.346 4.306 3.960 0.001 0.000 0.310 69 G C -0.145 174.737 174.900 -0.029 0.000 1.259 69 G CA -0.402 44.674 45.100 -0.040 0.000 1.019 69 G HN -0.136 nan 8.290 nan 0.000 0.496 70 N N -0.506 118.177 118.700 -0.029 0.000 2.530 70 N HA 0.404 5.144 4.740 0.001 0.000 0.277 70 N C 0.261 175.756 175.510 -0.025 0.000 1.168 70 N CA -0.241 52.795 53.050 -0.024 0.000 0.979 70 N CB 1.839 40.310 38.487 -0.026 0.000 1.141 70 N HN 0.469 nan 8.380 nan 0.000 0.459 71 V N -0.976 118.921 119.914 -0.028 0.000 2.769 71 V HA 0.567 4.687 4.120 0.001 0.000 0.312 71 V C -0.360 175.711 176.094 -0.039 0.000 1.058 71 V CA -0.923 61.358 62.300 -0.033 0.000 0.952 71 V CB 1.776 33.577 31.823 -0.037 0.000 1.019 71 V HN 0.476 nan 8.190 nan 0.000 0.445 72 Q N 1.999 121.775 119.800 -0.040 0.000 2.312 72 Q HA 0.794 5.134 4.340 0.001 0.000 0.263 72 Q C -0.779 175.191 176.000 -0.051 0.000 0.995 72 Q CA -0.806 54.971 55.803 -0.045 0.000 0.853 72 Q CB 2.548 31.264 28.738 -0.038 0.000 1.300 72 Q HN 1.025 nan 8.270 nan 0.000 0.448 73 V N -1.314 118.561 119.914 -0.064 0.000 3.102 73 V HA 0.744 4.864 4.120 0.001 0.000 0.312 73 V C -0.993 175.052 176.094 -0.082 0.000 1.135 73 V CA -0.960 61.297 62.300 -0.072 0.000 1.022 73 V CB 2.207 33.977 31.823 -0.090 0.000 1.056 73 V HN 0.796 nan 8.190 nan 0.000 0.436 74 K N 0.897 121.251 120.400 -0.076 0.000 2.352 74 K HA 0.588 4.909 4.320 0.001 0.000 0.240 74 K C -0.405 176.132 176.600 -0.104 0.000 1.017 74 K CA -0.839 55.400 56.287 -0.079 0.000 0.851 74 K CB 1.143 33.622 32.500 -0.035 0.000 1.261 74 K HN 0.641 nan 8.250 nan 0.000 0.451 75 F N 2.087 122.031 119.950 -0.010 0.000 2.961 75 F HA -0.386 4.141 4.527 0.001 0.000 0.243 75 F C 0.448 176.221 175.800 -0.045 0.000 1.000 75 F CA 1.801 59.786 58.000 -0.024 0.000 0.818 75 F CB -2.346 36.631 39.000 -0.040 0.000 0.730 75 F HN 0.871 nan 8.300 nan 0.000 0.756 76 D N -2.604 117.878 120.400 0.138 0.000 3.737 76 D HA -0.313 4.327 4.640 0.001 0.000 0.202 76 D C 1.507 177.806 176.300 -0.003 0.000 1.425 76 D CA 2.578 56.603 54.000 0.043 0.000 2.310 76 D CB -1.304 39.426 40.800 -0.118 0.000 1.268 76 D HN 0.528 nan 8.370 nan 0.000 0.410 77 T N -1.354 113.198 114.554 -0.003 0.000 3.001 77 T HA 0.433 4.784 4.350 0.001 0.000 0.251 77 T C 1.045 175.729 174.700 -0.026 0.000 1.040 77 T CA 0.617 62.700 62.100 -0.028 0.000 0.985 77 T CB 0.649 69.494 68.868 -0.038 0.000 1.011 77 T HN 0.430 nan 8.240 nan 0.000 0.509 78 G N 1.311 110.093 108.800 -0.029 0.000 2.562 78 G HA2 0.540 4.500 3.960 0.001 0.000 0.275 78 G HA3 0.540 4.500 3.960 0.001 0.000 0.275 78 G C -0.536 174.290 174.900 -0.122 0.000 1.196 78 G CA -0.125 44.920 45.100 -0.090 0.000 0.908 78 G HN 0.810 nan 8.290 nan 0.000 0.524 79 S N -1.750 113.875 115.700 -0.125 0.000 2.596 79 S HA 0.849 5.319 4.470 0.001 0.000 0.270 79 S C -0.674 173.857 174.600 -0.114 0.000 1.155 79 S CA -0.154 57.979 58.200 -0.111 0.000 0.827 79 S CB 1.715 64.871 63.200 -0.074 0.000 1.130 79 S HN 2.080 nan 8.310 nan 0.000 0.467 80 A N 0.506 123.263 122.820 -0.104 0.000 2.587 80 A HA 0.871 5.191 4.320 0.001 0.000 0.293 80 A C -1.530 176.010 177.584 -0.073 0.000 1.087 80 A CA -0.829 51.151 52.037 -0.094 0.000 0.692 80 A CB 1.660 20.589 19.000 -0.118 0.000 1.291 80 A HN 1.421 nan 8.150 nan 0.000 0.407 81 V N 0.364 120.242 119.914 -0.060 0.000 2.686 81 V HA 0.890 5.010 4.120 0.001 0.000 0.306 81 V C 0.424 176.493 176.094 -0.041 0.000 1.065 81 V CA 0.461 62.732 62.300 -0.048 0.000 0.894 81 V CB 1.553 33.354 31.823 -0.037 0.000 1.004 81 V HN 1.986 nan 8.190 nan 0.000 0.424 82 G N 3.806 112.584 108.800 -0.037 0.000 2.349 82 G HA2 0.444 4.405 3.960 0.001 0.000 0.294 82 G HA3 0.444 4.405 3.960 0.001 0.000 0.294 82 G C -1.559 173.337 174.900 -0.008 0.000 1.380 82 G CA -1.078 44.011 45.100 -0.020 0.000 0.811 82 G HN 0.555 nan 8.290 nan 0.000 0.519 83 R N -0.780 119.740 120.500 0.033 0.000 2.560 83 R HA 0.542 4.883 4.340 0.001 0.000 0.270 83 R C 0.832 177.168 176.300 0.059 0.000 1.074 83 R CA 0.178 56.318 56.100 0.067 0.000 1.140 83 R CB 0.955 31.344 30.300 0.148 0.000 1.073 83 R HN 0.666 nan 8.270 nan 0.000 0.527 84 G N 1.420 110.251 108.800 0.052 0.000 2.444 84 G HA2 0.478 4.438 3.960 0.001 0.000 0.268 84 G HA3 0.478 4.438 3.960 0.001 0.000 0.268 84 G C -0.088 174.817 174.900 0.009 0.000 1.203 84 G CA -0.567 44.534 45.100 0.001 0.000 0.835 84 G HN 0.620 nan 8.290 nan 0.000 0.543 85 I N -1.647 118.859 120.570 -0.107 0.000 3.239 85 I HA 0.885 5.056 4.170 0.001 0.000 0.314 85 I C -0.750 175.285 176.117 -0.137 0.000 1.126 85 I CA -1.383 59.810 61.300 -0.178 0.000 0.973 85 I CB 2.689 40.480 38.000 -0.348 0.000 1.252 85 I HN 0.637 nan 8.210 nan 0.000 0.463 86 E N 0.926 121.057 120.200 -0.114 0.000 2.317 86 E HA 0.687 5.037 4.350 0.001 0.000 0.270 86 E C -1.835 174.736 176.600 -0.049 0.000 0.885 86 E CA -0.701 55.653 56.400 -0.077 0.000 0.760 86 E CB 2.760 32.434 29.700 -0.043 0.000 1.227 86 E HN 0.654 nan 8.360 nan 0.000 0.434 87 D N 0.675 121.058 120.400 -0.027 0.000 2.639 87 D HA 0.198 4.838 4.640 0.001 0.000 0.271 87 D C -1.063 175.257 176.300 0.033 0.000 1.254 87 D CA -0.391 53.627 54.000 0.030 0.000 0.810 87 D CB 2.271 43.129 40.800 0.096 0.000 1.351 87 D HN 0.532 nan 8.370 nan 0.000 0.427 88 S N 0.102 115.837 115.700 0.059 0.000 2.585 88 S HA 0.562 5.032 4.470 0.001 0.000 0.273 88 S C -0.005 174.642 174.600 0.078 0.000 1.339 88 S CA -0.590 57.649 58.200 0.064 0.000 1.028 88 S CB 0.915 64.156 63.200 0.068 0.000 0.906 88 S HN 0.445 nan 8.310 nan 0.000 0.528 89 L N 1.464 122.741 121.223 0.090 0.000 2.438 89 L HA 0.598 4.938 4.340 0.001 0.000 0.270 89 L C -1.142 175.830 176.870 0.171 0.000 0.972 89 L CA -0.131 54.774 54.840 0.108 0.000 0.831 89 L CB 2.230 44.320 42.059 0.051 0.000 1.273 89 L HN 0.897 nan 8.230 nan 0.000 0.405 90 T N 5.882 120.530 114.554 0.156 0.000 2.848 90 T HA 0.614 4.964 4.350 0.001 0.000 0.285 90 T C -0.585 174.195 174.700 0.133 0.000 0.995 90 T CA -0.215 61.961 62.100 0.127 0.000 0.970 90 T CB 1.333 70.245 68.868 0.074 0.000 0.976 90 T HN 0.367 nan 8.240 nan 0.000 0.441 91 I N 2.660 123.281 120.570 0.084 0.000 2.439 91 I HA 0.353 4.524 4.170 0.001 0.000 0.283 91 I C 0.726 176.827 176.117 -0.026 0.000 1.023 91 I CA -0.470 60.884 61.300 0.091 0.000 1.100 91 I CB 1.336 39.422 38.000 0.144 0.000 1.238 91 I HN 0.717 nan 8.210 nan 0.000 0.445 92 S N 4.027 119.734 115.700 0.012 0.000 4.054 92 S HA -0.353 4.117 4.470 0.001 0.000 0.618 92 S C 1.127 175.659 174.600 -0.113 0.000 2.026 92 S CA 1.538 59.715 58.200 -0.038 0.000 4.205 92 S CB -0.560 62.622 63.200 -0.030 0.000 0.233 92 S HN 0.829 nan 8.310 nan 0.000 0.612 93 Q N 1.325 120.999 119.800 -0.209 0.000 2.451 93 Q HA 0.393 4.733 4.340 0.001 0.000 0.206 93 Q C 0.072 175.902 176.000 -0.283 0.000 0.947 93 Q CA 0.464 56.118 55.803 -0.248 0.000 0.937 93 Q CB -0.141 28.323 28.738 -0.457 0.000 1.025 93 Q HN 0.471 nan 8.270 nan 0.000 0.511 94 L N 0.132 121.110 121.223 -0.409 0.000 2.312 94 L HA 0.493 4.833 4.340 0.001 0.000 0.281 94 L C 0.035 176.608 176.870 -0.494 0.000 1.070 94 L CA -0.411 54.016 54.840 -0.689 0.000 0.805 94 L CB 1.623 42.840 42.059 -1.402 0.000 1.174 94 L HN -0.135 nan 8.230 nan 0.000 0.434 95 T N 0.874 115.247 114.554 -0.301 0.000 2.894 95 T HA 0.518 4.869 4.350 0.001 0.000 0.309 95 T C -1.130 173.696 174.700 0.210 0.000 1.208 95 T CA -0.314 61.812 62.100 0.043 0.000 1.016 95 T CB 2.041 70.924 68.868 0.025 0.000 1.192 95 T HN 0.631 nan 8.240 nan 0.000 0.491 96 T N 0.587 115.299 114.554 0.262 0.000 2.933 96 T HA 0.514 4.864 4.350 0.001 0.000 0.305 96 T C 1.139 175.901 174.700 0.103 0.000 1.092 96 T CA 0.101 62.312 62.100 0.185 0.000 1.008 96 T CB 1.319 70.299 68.868 0.185 0.000 1.102 96 T HN 0.708 nan 8.240 nan 0.000 0.469 97 S N 3.149 118.891 115.700 0.070 0.000 2.478 97 S HA 0.155 4.626 4.470 0.001 0.000 0.222 97 S C 0.709 175.329 174.600 0.033 0.000 1.008 97 S CA 0.126 58.355 58.200 0.049 0.000 0.928 97 S CB -0.022 63.203 63.200 0.040 0.000 0.781 97 S HN 0.748 nan 8.310 nan 0.000 0.518 98 Q N 1.124 120.937 119.800 0.022 0.000 2.805 98 Q HA 0.318 4.658 4.340 0.001 0.000 0.360 98 Q C -1.223 174.766 176.000 -0.019 0.000 0.832 98 Q CA -0.265 55.539 55.803 0.002 0.000 1.020 98 Q CB 1.090 29.830 28.738 0.003 0.000 1.444 98 Q HN 0.402 nan 8.270 nan 0.000 0.391 99 Q N 1.562 121.345 119.800 -0.028 0.000 2.313 99 Q HA 0.039 4.379 4.340 0.001 0.000 0.266 99 Q C -0.744 175.209 176.000 -0.079 0.000 0.989 99 Q CA 0.452 56.217 55.803 -0.065 0.000 0.890 99 Q CB 0.618 29.311 28.738 -0.075 0.000 1.200 99 Q HN 0.118 nan 8.270 nan 0.000 0.396 100 D N 4.101 124.449 120.400 -0.086 0.000 2.390 100 D HA 0.305 4.945 4.640 0.001 0.000 0.249 100 D C -0.368 175.859 176.300 -0.121 0.000 1.144 100 D CA 0.432 54.376 54.000 -0.092 0.000 0.880 100 D CB 0.419 41.172 40.800 -0.078 0.000 1.182 100 D HN 0.511 nan 8.370 nan 0.000 0.451 101 I N 1.161 121.645 120.570 -0.144 0.000 2.619 101 I HA 0.165 4.335 4.170 0.001 0.000 0.292 101 I C -0.515 175.491 176.117 -0.185 0.000 1.100 101 I CA -1.179 60.008 61.300 -0.188 0.000 1.043 101 I CB 2.388 40.234 38.000 -0.256 0.000 1.239 101 I HN -0.066 nan 8.210 nan 0.000 0.420 102 V N 5.912 125.719 119.914 -0.178 0.000 2.408 102 V HA 0.139 4.259 4.120 0.001 0.000 0.267 102 V C -0.063 175.917 176.094 -0.190 0.000 1.047 102 V CA -0.399 61.812 62.300 -0.150 0.000 0.937 102 V CB 1.186 32.933 31.823 -0.127 0.000 0.999 102 V HN 0.380 nan 8.190 nan 0.000 0.472 103 L N 6.573 127.695 121.223 -0.168 0.000 2.302 103 L HA 0.615 4.956 4.340 0.001 0.000 0.285 103 L C 0.665 177.484 176.870 -0.085 0.000 1.090 103 L CA -0.002 54.729 54.840 -0.182 0.000 0.866 103 L CB 0.274 42.219 42.059 -0.191 0.000 1.244 103 L HN 0.693 nan 8.230 nan 0.000 0.435 104 A N 3.479 126.241 122.820 -0.097 0.000 2.362 104 A HA 0.300 4.620 4.320 0.001 0.000 0.276 104 A C 0.665 178.232 177.584 -0.029 0.000 1.153 104 A CA -0.383 51.615 52.037 -0.065 0.000 0.813 104 A CB 0.050 18.998 19.000 -0.086 0.000 1.081 104 A HN 0.765 nan 8.150 nan 0.000 0.507 105 D N 1.514 121.904 120.400 -0.016 0.000 2.305 105 D HA 0.039 4.679 4.640 0.001 0.000 0.206 105 D C -0.005 176.288 176.300 -0.011 0.000 0.974 105 D CA 1.096 55.095 54.000 -0.002 0.000 0.871 105 D CB 0.525 41.327 40.800 0.003 0.000 0.947 105 D HN 0.774 nan 8.370 nan 0.000 0.516 106 E N 0.199 120.384 120.200 -0.025 0.000 2.248 106 E HA 0.540 4.890 4.350 0.001 0.000 0.267 106 E C -1.016 175.558 176.600 -0.043 0.000 0.877 106 E CA -0.657 55.726 56.400 -0.028 0.000 0.759 106 E CB 2.777 32.460 29.700 -0.029 0.000 1.182 106 E HN -0.129 nan 8.360 nan 0.000 0.418 110 Q N 0.068 119.871 119.800 0.005 0.000 2.436 110 Q HA 0.004 4.344 4.340 0.001 0.000 0.209 110 Q C 0.859 176.894 176.000 0.059 0.000 0.965 110 Q CA 1.609 57.428 55.803 0.025 0.000 0.910 110 Q CB -0.576 28.174 28.738 0.021 0.000 0.980 110 Q HN 0.736 nan 8.270 nan 0.000 0.491 111 E N 1.118 121.371 120.200 0.087 0.000 2.160 111 E HA -0.155 4.195 4.350 0.001 0.000 0.195 111 E C 1.945 178.695 176.600 0.249 0.000 0.991 111 E CA 1.491 58.001 56.400 0.183 0.000 0.810 111 E CB -0.187 29.712 29.700 0.331 0.000 0.742 111 E HN 0.223 nan 8.360 nan 0.000 0.466 112 V N 0.315 120.353 119.914 0.207 0.000 2.343 112 V HA -0.311 3.809 4.120 0.001 0.000 0.247 112 V C 2.394 178.564 176.094 0.127 0.000 1.051 112 V CA 1.719 64.142 62.300 0.206 0.000 1.036 112 V CB -0.527 31.342 31.823 0.077 0.000 0.654 112 V HN 0.564 nan 8.190 nan 0.000 0.451 113 C N 0.062 119.413 119.300 0.085 0.000 2.435 113 C HA -0.067 4.394 4.460 0.001 0.000 0.279 113 C C 2.511 177.538 174.990 0.061 0.000 1.321 113 C CA 0.402 59.459 59.018 0.064 0.000 1.752 113 C CB -1.018 26.750 27.740 0.047 0.000 1.959 113 C HN 0.512 nan 8.230 nan 0.000 0.500 114 I N 1.091 121.700 120.570 0.065 0.000 2.676 114 I HA -0.045 4.125 4.170 0.001 0.000 0.259 114 I C 2.105 178.247 176.117 0.042 0.000 1.194 114 I CA 1.442 62.772 61.300 0.049 0.000 1.473 114 I CB -1.081 36.946 38.000 0.046 0.000 1.096 114 I HN 0.412 nan 8.210 nan 0.000 0.443 115 L N 0.015 121.266 121.223 0.047 0.000 2.591 115 L HA 0.085 4.425 4.340 0.001 0.000 0.228 115 L C 0.821 177.716 176.870 0.042 0.000 1.133 115 L CA 0.045 54.898 54.840 0.021 0.000 0.880 115 L CB -0.219 41.826 42.059 -0.023 0.000 1.033 115 L HN 0.147 nan 8.230 nan 0.000 0.450 116 S N 0.016 115.748 115.700 0.054 0.000 3.698 116 S HA -0.166 4.304 4.470 0.001 0.000 0.338 116 S C 0.320 174.958 174.600 0.064 0.000 1.089 116 S CA 0.539 58.772 58.200 0.055 0.000 0.991 116 S CB -1.164 62.065 63.200 0.049 0.000 0.909 116 S HN 0.599 nan 8.310 nan 0.000 0.485 117 A N 0.109 122.974 122.820 0.075 0.000 2.347 117 A HA 0.811 5.131 4.320 0.001 0.000 0.301 117 A C 0.601 178.239 177.584 0.090 0.000 1.163 117 A CA -0.442 51.645 52.037 0.082 0.000 0.860 117 A CB 0.821 19.870 19.000 0.082 0.000 1.367 117 A HN 0.188 nan 8.150 nan 0.000 0.461 118 D N -1.344 119.116 120.400 0.101 0.000 2.597 118 D HA 0.238 4.878 4.640 0.001 0.000 0.261 118 D C -0.054 176.260 176.300 0.023 0.000 1.023 118 D CA 0.969 55.041 54.000 0.120 0.000 0.927 118 D CB 0.618 41.592 40.800 0.290 0.000 1.168 118 D HN 0.189 nan 8.370 nan 0.000 0.491 119 V N 1.284 121.182 119.914 -0.026 0.000 2.962 119 V HA 0.376 4.497 4.120 0.001 0.000 0.313 119 V C -0.433 175.590 176.094 -0.117 0.000 1.099 119 V CA -0.867 61.341 62.300 -0.152 0.000 0.971 119 V CB 3.127 34.790 31.823 -0.267 0.000 1.028 119 V HN -0.206 nan 8.190 nan 0.000 0.430 120 V N 3.497 123.315 119.914 -0.159 0.000 2.459 120 V HA 0.501 4.621 4.120 0.001 0.000 0.295 120 V C -0.362 175.637 176.094 -0.159 0.000 1.029 120 V CA -0.617 61.606 62.300 -0.129 0.000 0.874 120 V CB 1.791 33.490 31.823 -0.206 0.000 0.985 120 V HN 0.557 nan 8.190 nan 0.000 0.438 121 V N 3.968 123.786 119.914 -0.160 0.000 2.334 121 V HA 0.558 4.678 4.120 0.001 0.000 0.281 121 V C 0.837 176.932 176.094 0.002 0.000 1.016 121 V CA -0.387 61.852 62.300 -0.102 0.000 0.832 121 V CB 1.591 33.354 31.823 -0.100 0.000 0.999 121 V HN 0.992 nan 8.190 nan 0.000 0.439 122 G N 4.847 113.639 108.800 -0.014 0.000 2.361 122 G HA2 0.467 4.428 3.960 0.001 0.000 0.260 122 G HA3 0.467 4.428 3.960 0.001 0.000 0.260 122 G C 0.274 175.204 174.900 0.050 0.000 1.261 122 G CA -0.267 44.848 45.100 0.026 0.000 0.897 122 G HN 0.970 nan 8.290 nan 0.000 0.499 123 I N 0.656 121.288 120.570 0.103 0.000 3.569 123 I HA 0.554 4.724 4.170 0.001 0.000 0.334 123 I C 1.043 177.401 176.117 0.401 0.000 1.570 123 I CA -0.814 60.559 61.300 0.122 0.000 1.082 123 I CB 0.415 38.312 38.000 -0.173 0.000 1.323 123 I HN 0.396 nan 8.210 nan 0.000 0.489 124 A N 1.317 124.290 122.820 0.254 0.000 2.409 124 A HA 0.668 4.988 4.320 0.001 0.000 0.246 124 A C 1.366 178.847 177.584 -0.173 0.000 1.099 124 A CA 0.564 52.695 52.037 0.156 0.000 0.789 124 A CB 0.158 19.162 19.000 0.007 0.000 1.053 124 A HN 0.637 nan 8.150 nan 0.000 0.503 125 A N 0.341 122.580 122.820 -0.968 0.000 3.221 125 A HA 0.367 4.688 4.320 0.001 0.000 0.175 125 A C 2.216 179.324 177.584 -0.793 0.000 0.976 125 A CA 1.294 52.585 52.037 -1.244 0.000 1.205 125 A CB -1.592 16.658 19.000 -1.250 0.000 1.172 125 A HN 2.625 nan 8.150 nan 0.000 0.597 126 G N -1.652 106.824 108.800 -0.541 0.000 2.340 126 G HA2 -0.399 3.562 3.960 0.001 0.000 0.302 126 G HA3 -0.399 3.562 3.960 0.001 0.000 0.302 126 G C 0.853 175.677 174.900 -0.128 0.000 1.027 126 G CA 1.591 46.600 45.100 -0.151 0.000 0.695 126 G HN 1.913 nan 8.290 nan 0.000 0.541 127 c N -1.123 117.361 118.600 -0.193 0.000 2.741 127 c HA 0.531 5.102 4.570 0.001 0.000 0.403 127 c C -1.376 172.660 174.090 -0.091 0.000 1.282 127 c CA -2.075 54.176 56.329 -0.131 0.000 2.053 127 c CB 0.496 42.922 42.510 -0.141 0.000 2.731 127 c HN 0.347 nan 8.230 nan 0.000 0.680 128 P HA 0.175 nan 4.420 nan 0.000 0.279 128 P C -0.455 176.812 177.300 -0.055 0.000 1.318 128 P CA 0.484 63.555 63.100 -0.048 0.000 0.819 128 P CB 0.141 31.822 31.700 -0.031 0.000 0.927 129 N N 2.876 121.540 118.700 -0.061 0.000 2.419 129 N HA 0.168 4.909 4.740 0.001 0.000 0.264 129 N C 1.087 176.564 175.510 -0.055 0.000 1.031 129 N CA -0.211 52.799 53.050 -0.066 0.000 0.951 129 N CB 1.381 39.822 38.487 -0.076 0.000 1.101 129 N HN 0.217 nan 8.380 nan 0.000 0.488 130 A N 4.253 127.040 122.820 -0.056 0.000 2.070 130 A HA -0.044 4.277 4.320 0.001 0.000 0.220 130 A C 1.700 179.257 177.584 -0.045 0.000 1.159 130 A CA 1.012 53.020 52.037 -0.049 0.000 0.656 130 A CB -0.129 18.839 19.000 -0.054 0.000 0.800 130 A HN 0.744 nan 8.150 nan 0.000 0.453 131 L N -1.326 119.867 121.223 -0.050 0.000 2.700 131 L HA 0.145 4.485 4.340 0.001 0.000 0.234 131 L C 0.113 176.961 176.870 -0.038 0.000 1.156 131 L CA -0.191 54.624 54.840 -0.042 0.000 0.946 131 L CB 0.079 42.108 42.059 -0.049 0.000 1.216 131 L HN 0.247 nan 8.230 nan 0.000 0.493 132 K N 0.223 120.600 120.400 -0.039 0.000 3.016 132 K HA -0.182 4.138 4.320 0.001 0.000 0.262 132 K C 0.511 177.089 176.600 -0.037 0.000 1.043 132 K CA 0.612 56.878 56.287 -0.034 0.000 0.761 132 K CB -1.870 30.616 32.500 -0.024 0.000 1.230 132 K HN 0.546 nan 8.250 nan 0.000 0.485 133 G N 0.457 109.228 108.800 -0.049 0.000 3.016 133 G HA2 0.506 4.466 3.960 0.001 0.000 0.270 133 G HA3 0.506 4.466 3.960 0.001 0.000 0.270 133 G C -0.821 174.038 174.900 -0.069 0.000 1.352 133 G CA -0.869 44.199 45.100 -0.053 0.000 1.060 133 G HN 0.032 nan 8.290 nan 0.000 0.538 134 K N 0.562 120.918 120.400 -0.074 0.000 2.174 134 K HA 0.396 4.716 4.320 0.001 0.000 0.275 134 K C 0.676 177.201 176.600 -0.125 0.000 1.015 134 K CA -0.284 55.946 56.287 -0.095 0.000 0.933 134 K CB 1.217 33.668 32.500 -0.082 0.000 1.025 134 K HN 0.661 nan 8.250 nan 0.000 0.463 135 T N -1.659 112.807 114.554 -0.148 0.000 2.802 135 T HA 0.008 4.359 4.350 0.001 0.000 0.305 135 T C 1.559 176.122 174.700 -0.227 0.000 1.053 135 T CA -0.813 61.187 62.100 -0.166 0.000 1.058 135 T CB 0.685 69.458 68.868 -0.157 0.000 0.988 135 T HN 0.207 nan 8.240 nan 0.000 0.539 136 V N 1.552 121.297 119.914 -0.282 0.000 2.287 136 V HA -0.147 3.973 4.120 0.001 0.000 0.248 136 V C 2.714 178.395 176.094 -0.688 0.000 1.053 136 V CA 1.778 63.758 62.300 -0.534 0.000 1.027 136 V CB -0.952 30.589 31.823 -0.471 0.000 0.646 136 V HN 0.776 nan 8.190 nan 0.000 0.447 137 L N -0.583 120.431 121.223 -0.347 0.000 2.093 137 L HA -0.182 4.159 4.340 0.001 0.000 0.208 137 L C 2.564 179.385 176.870 -0.081 0.000 1.085 137 L CA 1.675 56.429 54.840 -0.142 0.000 0.755 137 L CB -0.758 41.376 42.059 0.125 0.000 0.904 137 L HN 0.460 nan 8.230 nan 0.000 0.435 138 E N 0.084 120.206 120.200 -0.130 0.000 2.077 138 E HA -0.209 4.141 4.350 0.001 0.000 0.193 138 E C 1.950 178.523 176.600 -0.044 0.000 0.989 138 E CA 1.005 57.353 56.400 -0.087 0.000 0.800 138 E CB 0.009 29.632 29.700 -0.129 0.000 0.746 138 E HN 0.474 nan 8.360 nan 0.000 0.452 139 N N 0.239 118.869 118.700 -0.116 0.000 2.084 139 N HA -0.140 4.600 4.740 0.001 0.000 0.190 139 N C 1.661 177.238 175.510 0.111 0.000 1.030 139 N CA 1.031 54.053 53.050 -0.048 0.000 0.849 139 N CB -0.307 38.111 38.487 -0.115 0.000 1.012 139 N HN 0.104 nan 8.380 nan 0.000 0.423 140 F N 1.098 121.044 119.950 -0.006 0.000 2.171 140 F HA -0.034 4.494 4.527 0.001 0.000 0.300 140 F C 2.450 178.278 175.800 0.048 0.000 1.090 140 F CA 0.123 58.126 58.000 0.005 0.000 1.293 140 F CB -1.153 37.822 39.000 -0.042 0.000 1.013 140 F HN -0.185 nan 8.300 nan 0.000 0.486 141 V N 0.088 120.152 119.914 0.250 0.000 2.358 141 V HA -0.265 3.855 4.120 0.001 0.000 0.246 141 V C 2.372 178.555 176.094 0.148 0.000 1.047 141 V CA 2.041 64.458 62.300 0.196 0.000 1.035 141 V CB -0.626 31.314 31.823 0.194 0.000 0.658 141 V HN 0.277 nan 8.190 nan 0.000 0.452 142 E N 0.695 120.967 120.200 0.120 0.000 2.153 142 E HA -0.233 4.117 4.350 0.001 0.000 0.194 142 E C 1.890 178.543 176.600 0.089 0.000 0.988 142 E CA 1.488 57.943 56.400 0.092 0.000 0.811 142 E CB -0.186 29.554 29.700 0.066 0.000 0.746 142 E HN 0.676 nan 8.360 nan 0.000 0.466 143 E N -0.073 120.192 120.200 0.108 0.000 2.511 143 E HA -0.041 4.309 4.350 0.001 0.000 0.196 143 E C 0.186 176.834 176.600 0.080 0.000 1.066 143 E CA 0.312 56.769 56.400 0.095 0.000 0.871 143 E CB -0.106 29.668 29.700 0.124 0.000 0.863 143 E HN 0.276 nan 8.360 nan 0.000 0.520 144 N N -0.099 118.654 118.700 0.089 0.000 2.741 144 N HA -0.216 4.525 4.740 0.001 0.000 0.251 144 N C 0.320 175.865 175.510 0.058 0.000 1.112 144 N CA 0.450 53.542 53.050 0.069 0.000 0.750 144 N CB -1.309 37.200 38.487 0.037 0.000 1.119 144 N HN 0.227 nan 8.380 nan 0.000 0.561 145 L N -0.923 120.357 121.223 0.094 0.000 2.179 145 L HA 0.156 4.496 4.340 0.001 0.000 0.208 145 L C 1.433 178.399 176.870 0.161 0.000 1.096 145 L CA 1.176 56.076 54.840 0.100 0.000 0.779 145 L CB -0.365 41.746 42.059 0.087 0.000 0.922 145 L HN 0.416 nan 8.230 nan 0.000 0.443 149 P HA 0.386 nan 4.420 nan 0.000 0.225 149 P C -0.554 176.989 177.300 0.405 0.000 1.813 149 P CA 0.196 63.524 63.100 0.380 0.000 1.013 149 P CB -0.321 31.666 31.700 0.477 0.000 1.961 150 V N -0.351 119.773 119.914 0.349 0.000 3.077 150 V HA 0.851 4.971 4.120 0.001 0.000 0.299 150 V C -1.125 175.133 176.094 0.273 0.000 1.276 150 V CA -1.420 61.027 62.300 0.246 0.000 0.993 150 V CB 1.995 33.914 31.823 0.161 0.000 1.076 150 V HN 0.181 nan 8.190 nan 0.000 0.434 151 F N 1.200 121.198 119.950 0.081 0.000 2.643 151 F HA 1.017 5.544 4.527 0.001 0.000 0.314 151 F C -0.275 175.473 175.800 -0.087 0.000 1.096 151 F CA -0.205 57.743 58.000 -0.087 0.000 0.953 151 F CB 1.653 40.480 39.000 -0.287 0.000 1.345 151 F HN 0.955 nan 8.300 nan 0.000 0.468 152 S N 0.942 116.658 115.700 0.026 0.000 2.651 152 S HA 0.881 5.352 4.470 0.001 0.000 0.279 152 S C -1.393 173.155 174.600 -0.087 0.000 1.148 152 S CA -0.830 57.351 58.200 -0.032 0.000 0.837 152 S CB 2.046 65.227 63.200 -0.032 0.000 1.138 152 S HN 0.799 nan 8.310 nan 0.000 0.478 153 I N 1.607 122.069 120.570 -0.180 0.000 2.619 153 I HA 0.523 4.693 4.170 0.001 0.000 0.292 153 I C -0.915 175.033 176.117 -0.282 0.000 1.100 153 I CA -0.694 60.518 61.300 -0.146 0.000 1.043 153 I CB 2.373 40.418 38.000 0.075 0.000 1.239 153 I HN 1.071 nan 8.210 nan 0.000 0.420 154 H N 2.683 121.560 119.070 -0.321 0.000 2.928 154 H HA 0.678 5.234 4.556 0.001 0.000 0.371 154 H C -1.493 173.783 175.328 -0.087 0.000 1.186 154 H CA -0.794 55.124 56.048 -0.217 0.000 1.134 154 H CB 2.283 31.942 29.762 -0.171 0.000 1.824 154 H HN 0.574 nan 8.280 nan 0.000 0.554 155 H N 0.652 119.565 119.070 -0.261 0.000 3.079 155 H HA 0.632 5.188 4.556 0.001 0.000 0.356 155 H C -1.843 173.297 175.328 -0.313 0.000 1.221 155 H CA -0.350 55.489 56.048 -0.348 0.000 1.185 155 H CB 2.255 31.859 29.762 -0.264 0.000 1.882 155 H HN 1.044 nan 8.280 nan 0.000 0.543 156 A N 3.616 126.108 122.820 -0.547 0.000 2.594 156 A HA 0.589 4.909 4.320 0.001 0.000 0.295 156 A C -1.138 175.979 177.584 -0.777 0.000 1.071 156 A CA -0.808 50.839 52.037 -0.651 0.000 0.685 156 A CB 1.892 20.425 19.000 -0.779 0.000 1.285 156 A HN 0.650 nan 8.150 nan 0.000 0.405 157 R N 0.582 120.593 120.500 -0.816 0.000 2.474 157 R HA 0.680 5.020 4.340 0.001 0.000 0.295 157 R C -0.687 175.196 176.300 -0.695 0.000 0.980 157 R CA -0.278 55.415 56.100 -0.680 0.000 0.934 157 R CB 0.900 30.861 30.300 -0.566 0.000 1.101 157 R HN 0.699 nan 8.270 nan 0.000 0.469 158 F N -0.473 119.375 119.950 -0.170 0.000 2.444 158 F HA 0.225 4.752 4.527 0.001 0.000 0.263 158 F C 2.300 178.081 175.800 -0.031 0.000 0.912 158 F CA 0.195 58.146 58.000 -0.082 0.000 1.122 158 F CB -0.521 38.452 39.000 -0.046 0.000 1.246 158 F HN 0.706 nan 8.300 nan 0.000 0.752 159 G N 0.173 109.055 108.800 0.137 0.000 2.559 159 G HA2 -0.078 3.882 3.960 0.001 0.000 0.216 159 G HA3 -0.078 3.882 3.960 0.001 0.000 0.216 159 G C 0.360 175.380 174.900 0.200 0.000 1.126 159 G CA 0.164 45.348 45.100 0.140 0.000 0.778 159 G HN 0.263 nan 8.290 nan 0.000 0.543 160 E N -0.276 120.072 120.200 0.248 0.000 2.404 160 E HA 0.314 4.664 4.350 0.001 0.000 0.261 160 E C -0.590 176.275 176.600 0.441 0.000 1.074 160 E CA 0.033 56.640 56.400 0.345 0.000 0.917 160 E CB 0.551 30.455 29.700 0.340 0.000 0.965 160 E HN 0.468 nan 8.360 nan 0.000 0.433 161 H N 2.824 122.058 119.070 0.273 0.000 3.277 161 H HA 0.342 4.898 4.556 0.001 0.000 0.329 161 H C -1.552 173.715 175.328 -0.103 0.000 1.034 161 H CA -0.791 55.258 56.048 0.002 0.000 1.530 161 H CB 0.316 30.105 29.762 0.045 0.000 1.837 161 H HN 0.473 nan 8.280 nan 0.000 0.493 162 F N 2.386 122.182 119.950 -0.257 0.000 2.877 162 F HA 0.805 5.333 4.527 0.001 0.000 0.319 162 F C -0.394 174.883 175.800 -0.873 0.000 1.174 162 F CA -0.036 57.576 58.000 -0.646 0.000 0.903 162 F CB 0.771 39.576 39.000 -0.324 0.000 1.357 162 F HN 0.598 nan 8.300 nan 0.000 0.472 163 G N -0.177 108.281 108.800 -0.570 0.000 2.562 163 G HA2 0.578 4.539 3.960 0.001 0.000 0.190 163 G HA3 0.578 4.539 3.960 0.001 0.000 0.190 163 G C -2.089 172.484 174.900 -0.546 0.000 1.196 163 G CA -0.738 44.005 45.100 -0.594 0.000 0.986 163 G HN 0.811 nan 8.290 nan 0.000 0.512 164 E N -0.916 118.899 120.200 -0.641 0.000 2.366 164 E HA 0.485 4.835 4.350 0.001 0.000 0.278 164 E C -1.462 174.954 176.600 -0.307 0.000 0.923 164 E CA -0.658 55.531 56.400 -0.352 0.000 0.761 164 E CB 3.244 32.877 29.700 -0.112 0.000 1.231 164 E HN 0.492 nan 8.360 nan 0.000 0.443 165 I N 2.837 123.219 120.570 -0.314 0.000 2.359 165 I HA 0.418 4.588 4.170 0.001 0.000 0.294 165 I C -1.179 174.650 176.117 -0.479 0.000 0.987 165 I CA -0.650 60.360 61.300 -0.483 0.000 1.225 165 I CB 0.533 38.031 38.000 -0.837 0.000 1.366 165 I HN 0.469 nan 8.210 nan 0.000 0.466 166 I N 8.118 128.430 120.570 -0.431 0.000 2.411 166 I HA 0.284 4.454 4.170 0.001 0.000 0.284 166 I C -0.938 175.000 176.117 -0.298 0.000 1.012 166 I CA -0.417 60.689 61.300 -0.322 0.000 1.119 166 I CB 0.984 38.841 38.000 -0.238 0.000 1.261 166 I HN 0.406 nan 8.210 nan 0.000 0.448 167 F N 3.879 123.794 119.950 -0.058 0.000 2.396 167 F HA 0.511 5.039 4.527 0.001 0.000 0.343 167 F C 1.417 177.247 175.800 0.050 0.000 1.104 167 F CA 0.323 58.349 58.000 0.044 0.000 1.161 167 F CB 1.432 40.448 39.000 0.027 0.000 1.146 167 F HN 0.712 nan 8.300 nan 0.000 0.522 168 G N 1.180 110.152 108.800 0.287 0.000 2.179 168 G HA2 0.189 4.149 3.960 0.001 0.000 0.220 168 G HA3 0.189 4.149 3.960 0.001 0.000 0.220 168 G C 0.168 175.141 174.900 0.121 0.000 0.990 168 G CA -0.258 44.967 45.100 0.208 0.000 0.646 168 G HN 1.549 nan 8.290 nan 0.000 0.517 169 G N -1.599 107.235 108.800 0.057 0.000 2.351 169 G HA2 0.585 4.545 3.960 0.001 0.000 0.279 169 G HA3 0.585 4.545 3.960 0.001 0.000 0.279 169 G C -0.903 173.912 174.900 -0.142 0.000 1.297 169 G CA 0.574 45.659 45.100 -0.025 0.000 0.886 169 G HN 1.256 nan 8.290 nan 0.000 0.493 170 S N 0.110 115.579 115.700 -0.384 0.000 2.503 170 S HA 0.602 5.072 4.470 0.001 0.000 0.301 170 S C -1.390 172.649 174.600 -0.935 0.000 1.087 170 S CA -0.504 57.300 58.200 -0.659 0.000 1.042 170 S CB 1.902 64.332 63.200 -1.284 0.000 1.043 170 S HN 0.627 nan 8.310 nan 0.000 0.489 171 D N 1.233 121.290 120.400 -0.572 0.000 2.396 171 D HA 0.212 4.852 4.640 0.001 0.000 0.225 171 D C -0.137 175.790 176.300 -0.622 0.000 1.121 171 D CA -0.616 53.124 54.000 -0.433 0.000 0.853 171 D CB 0.413 41.256 40.800 0.071 0.000 1.043 171 D HN 0.623 nan 8.370 nan 0.000 0.500 172 W N 3.191 124.309 121.300 -0.304 0.000 2.825 172 W HA 0.048 4.709 4.660 0.001 0.000 0.243 172 W C 1.963 178.277 176.519 -0.342 0.000 1.293 172 W CA -0.384 56.736 57.345 -0.376 0.000 1.403 172 W CB 0.218 29.509 29.460 -0.282 0.000 1.134 172 W HN 0.291 nan 8.180 nan 0.000 0.666 173 K N -0.372 119.873 120.400 -0.258 0.000 2.360 173 K HA -0.146 4.175 4.320 0.001 0.000 0.201 173 K C 0.503 176.842 176.600 -0.434 0.000 1.046 173 K CA 0.957 57.018 56.287 -0.376 0.000 0.945 173 K CB -0.265 31.913 32.500 -0.536 0.000 0.750 173 K HN 0.276 nan 8.250 nan 0.000 0.464 174 Y N -0.201 119.990 120.300 -0.183 0.000 2.485 174 Y HA 0.138 4.688 4.550 0.001 0.000 0.260 174 Y C 0.192 175.990 175.900 -0.171 0.000 1.173 174 Y CA -0.466 57.521 58.100 -0.189 0.000 1.252 174 Y CB 0.587 38.862 38.460 -0.307 0.000 1.123 174 Y HN -0.309 nan 8.280 nan 0.000 0.524 175 V N 0.714 120.578 119.914 -0.083 0.000 2.495 175 V HA 0.222 4.342 4.120 0.001 0.000 0.298 175 V C -0.785 175.343 176.094 0.057 0.000 1.031 175 V CA -1.055 61.243 62.300 -0.002 0.000 0.871 175 V CB 1.999 33.812 31.823 -0.017 0.000 0.988 175 V HN 0.003 nan 8.190 nan 0.000 0.432 176 D N 3.703 124.161 120.400 0.098 0.000 2.467 176 D HA 0.578 5.218 4.640 0.001 0.000 0.220 176 D C 0.489 176.841 176.300 0.086 0.000 1.103 176 D CA 1.317 55.361 54.000 0.073 0.000 0.886 176 D CB 0.547 41.389 40.800 0.069 0.000 1.025 176 D HN 0.991 nan 8.370 nan 0.000 0.514 177 G N 3.069 111.901 108.800 0.053 0.000 2.482 177 G HA2 -0.196 3.764 3.960 0.001 0.000 0.214 177 G HA3 -0.196 3.764 3.960 0.001 0.000 0.214 177 G C -0.338 174.599 174.900 0.062 0.000 1.271 177 G CA -0.420 44.706 45.100 0.043 0.000 0.944 177 G HN 0.612 nan 8.290 nan 0.000 0.568 178 E N -0.363 119.873 120.200 0.061 0.000 2.414 178 E HA 0.390 4.741 4.350 0.001 0.000 0.263 178 E C -0.794 175.910 176.600 0.173 0.000 1.000 178 E CA -0.342 56.098 56.400 0.067 0.000 0.914 178 E CB 0.245 29.963 29.700 0.030 0.000 0.948 178 E HN 0.414 nan 8.360 nan 0.000 0.444 179 F N 2.989 122.886 119.950 -0.089 0.000 2.427 179 F HA 0.261 4.788 4.527 0.001 0.000 0.346 179 F C -0.275 175.379 175.800 -0.243 0.000 1.120 179 F CA -0.450 57.469 58.000 -0.135 0.000 1.033 179 F CB 1.623 40.500 39.000 -0.206 0.000 1.126 179 F HN 0.275 nan 8.300 nan 0.000 0.462 180 T N 5.090 119.370 114.554 -0.456 0.000 2.797 180 T HA 0.386 4.736 4.350 0.001 0.000 0.279 180 T C -1.198 173.167 174.700 -0.559 0.000 0.991 180 T CA -0.275 61.652 62.100 -0.288 0.000 0.979 180 T CB 0.673 69.587 68.868 0.077 0.000 0.943 180 T HN 0.287 nan 8.240 nan 0.000 0.444 181 Y N 1.078 121.314 120.300 -0.106 0.000 2.457 181 Y HA 0.707 5.258 4.550 0.001 0.000 0.333 181 Y C 0.104 175.935 175.900 -0.115 0.000 1.119 181 Y CA -0.928 57.076 58.100 -0.160 0.000 1.143 181 Y CB 1.653 40.072 38.460 -0.069 0.000 1.230 181 Y HN 0.387 nan 8.280 nan 0.000 0.469 182 V N 4.120 124.032 119.914 -0.003 0.000 2.808 182 V HA 0.596 4.716 4.120 0.001 0.000 0.308 182 V C -2.697 173.411 176.094 0.024 0.000 1.099 182 V CA -2.697 59.605 62.300 0.004 0.000 0.920 182 V CB 2.450 34.240 31.823 -0.055 0.000 1.014 182 V HN 0.539 nan 8.190 nan 0.000 0.425 183 P HA 0.288 nan 4.420 nan 0.000 0.271 183 P C -0.421 176.953 177.300 0.122 0.000 1.218 183 P CA -0.062 63.080 63.100 0.070 0.000 0.780 183 P CB 0.521 32.254 31.700 0.056 0.000 0.901 184 L N 2.166 123.465 121.223 0.126 0.000 2.461 184 L HA 0.026 4.366 4.340 0.001 0.000 0.272 184 L C 2.050 178.988 176.870 0.115 0.000 1.197 184 L CA -0.439 54.504 54.840 0.172 0.000 0.836 184 L CB 0.240 42.407 42.059 0.179 0.000 1.105 184 L HN 0.197 nan 8.230 nan 0.000 0.477 185 V N 1.924 121.904 119.914 0.109 0.000 2.343 185 V HA -0.086 4.035 4.120 0.001 0.000 0.247 185 V C 1.074 177.189 176.094 0.036 0.000 1.051 185 V CA 1.932 64.265 62.300 0.054 0.000 1.036 185 V CB -0.570 31.265 31.823 0.020 0.000 0.654 185 V HN 1.016 nan 8.190 nan 0.000 0.451 186 G N -1.851 106.973 108.800 0.042 0.000 2.619 186 G HA2 0.355 4.315 3.960 0.001 0.000 0.305 186 G HA3 0.355 4.315 3.960 0.001 0.000 0.305 186 G C -0.938 173.995 174.900 0.056 0.000 1.330 186 G CA 0.012 45.131 45.100 0.031 0.000 0.789 186 G HN -0.017 nan 8.290 nan 0.000 0.487 187 D N -0.048 120.398 120.400 0.076 0.000 2.349 187 D HA 0.061 4.701 4.640 0.001 0.000 0.215 187 D C 1.483 177.869 176.300 0.142 0.000 1.016 187 D CA 0.766 54.887 54.000 0.202 0.000 0.870 187 D CB 0.380 41.320 40.800 0.232 0.000 0.917 187 D HN 0.511 nan 8.370 nan 0.000 0.524 188 D N -0.371 120.045 120.400 0.027 0.000 2.350 188 D HA -0.028 4.612 4.640 0.001 0.000 0.213 188 D C 0.544 176.777 176.300 -0.111 0.000 1.031 188 D CA 0.133 54.107 54.000 -0.043 0.000 0.861 188 D CB 0.333 41.118 40.800 -0.024 0.000 0.926 188 D HN 0.111 nan 8.370 nan 0.000 0.520 189 S N -1.615 114.010 115.700 -0.126 0.000 2.661 189 S HA 0.341 4.811 4.470 0.001 0.000 0.268 189 S C -1.256 173.272 174.600 -0.119 0.000 1.162 189 S CA -1.074 57.029 58.200 -0.160 0.000 0.817 189 S CB -0.232 62.944 63.200 -0.040 0.000 1.141 189 S HN 0.149 nan 8.310 nan 0.000 0.477 190 W N 1.464 122.881 121.300 0.195 0.000 3.400 190 W HA 0.369 5.029 4.660 0.001 0.000 0.347 190 W C 0.715 177.361 176.519 0.210 0.000 1.218 190 W CA -0.818 56.674 57.345 0.245 0.000 1.837 190 W CB 0.120 29.808 29.460 0.380 0.000 1.067 190 W HN 0.293 nan 8.180 nan 0.000 0.701 191 K N 1.202 121.743 120.400 0.235 0.000 2.414 191 K HA 0.225 4.546 4.320 0.001 0.000 0.272 191 K C -0.337 176.375 176.600 0.186 0.000 0.993 191 K CA 0.038 56.358 56.287 0.055 0.000 0.964 191 K CB 0.323 32.726 32.500 -0.161 0.000 0.925 191 K HN -0.026 nan 8.250 nan 0.000 0.487 192 F N -1.323 118.638 119.950 0.018 0.000 2.664 192 F HA 0.560 5.088 4.527 0.001 0.000 0.317 192 F C -0.609 175.198 175.800 0.012 0.000 1.108 192 F CA -1.542 56.474 58.000 0.028 0.000 0.957 192 F CB 0.986 40.015 39.000 0.047 0.000 1.365 192 F HN 0.157 nan 8.300 nan 0.000 0.475 193 R N 1.502 122.106 120.500 0.174 0.000 2.428 193 R HA 0.655 4.996 4.340 0.001 0.000 0.294 193 R C -1.097 175.301 176.300 0.163 0.000 1.000 193 R CA -0.823 55.320 56.100 0.072 0.000 0.960 193 R CB 1.604 31.950 30.300 0.077 0.000 1.076 193 R HN 0.611 nan 8.270 nan 0.000 0.475 194 L N 1.832 123.091 121.223 0.060 0.000 2.379 194 L HA 0.189 4.530 4.340 0.001 0.000 0.269 194 L C 0.614 177.518 176.870 0.057 0.000 1.084 194 L CA -0.418 54.476 54.840 0.090 0.000 0.802 194 L CB 1.092 43.170 42.059 0.033 0.000 1.175 194 L HN 0.569 nan 8.230 nan 0.000 0.448 195 D N 1.060 121.496 120.400 0.060 0.000 2.347 195 D HA 0.205 4.845 4.640 0.001 0.000 0.213 195 D C 0.699 176.987 176.300 -0.020 0.000 0.985 195 D CA 0.637 54.651 54.000 0.025 0.000 0.879 195 D CB 0.683 41.503 40.800 0.033 0.000 0.919 195 D HN 0.712 nan 8.370 nan 0.000 0.526 196 G N -1.304 107.467 108.800 -0.048 0.000 2.336 196 G HA2 0.334 4.294 3.960 0.001 0.000 0.300 196 G HA3 0.334 4.294 3.960 0.001 0.000 0.300 196 G C -1.884 172.897 174.900 -0.199 0.000 1.375 196 G CA -0.754 44.274 45.100 -0.120 0.000 0.885 196 G HN -0.055 nan 8.290 nan 0.000 0.599 197 V N 0.487 120.225 119.914 -0.294 0.000 2.709 197 V HA 0.712 4.833 4.120 0.001 0.000 0.308 197 V C -0.293 175.589 176.094 -0.353 0.000 1.062 197 V CA -0.877 61.135 62.300 -0.480 0.000 0.901 197 V CB 1.936 33.341 31.823 -0.698 0.000 1.003 197 V HN 0.796 nan 8.190 nan 0.000 0.425 198 K N 3.732 123.926 120.400 -0.343 0.000 2.375 198 K HA 0.698 5.018 4.320 0.001 0.000 0.249 198 K C -1.258 175.199 176.600 -0.238 0.000 0.942 198 K CA -0.775 55.376 56.287 -0.228 0.000 0.806 198 K CB 3.292 35.704 32.500 -0.147 0.000 1.227 198 K HN 0.637 nan 8.250 nan 0.000 0.430 199 I N 1.336 121.797 120.570 -0.181 0.000 2.406 199 I HA 0.360 4.530 4.170 0.001 0.000 0.290 199 I C 0.509 176.582 176.117 -0.073 0.000 0.999 199 I CA 0.623 61.834 61.300 -0.148 0.000 1.124 199 I CB 0.931 38.825 38.000 -0.177 0.000 1.289 199 I HN 0.910 nan 8.210 nan 0.000 0.441 200 G N 6.480 115.262 108.800 -0.030 0.000 2.611 200 G HA2 -0.318 3.642 3.960 0.001 0.000 0.301 200 G HA3 -0.318 3.642 3.960 0.001 0.000 0.301 200 G C 0.360 175.242 174.900 -0.031 0.000 1.233 200 G CA 0.585 45.676 45.100 -0.014 0.000 0.993 200 G HN 0.671 nan 8.290 nan 0.000 0.553 201 D N 1.169 121.552 120.400 -0.029 0.000 2.340 201 D HA 0.202 4.843 4.640 0.001 0.000 0.217 201 D C 0.772 177.045 176.300 -0.044 0.000 1.081 201 D CA 0.785 54.764 54.000 -0.034 0.000 0.842 201 D CB 0.127 40.913 40.800 -0.024 0.000 0.934 201 D HN 0.311 nan 8.370 nan 0.000 0.511 202 T N 1.076 115.599 114.554 -0.051 0.000 2.749 202 T HA 0.185 4.535 4.350 0.001 0.000 0.295 202 T C 0.476 175.128 174.700 -0.081 0.000 0.936 202 T CA -0.115 61.951 62.100 -0.056 0.000 1.060 202 T CB 1.461 70.299 68.868 -0.050 0.000 0.904 202 T HN -0.164 nan 8.240 nan 0.000 0.500 203 T N 3.016 117.524 114.554 -0.077 0.000 2.851 203 T HA 0.268 4.619 4.350 0.001 0.000 0.298 203 T C 1.504 176.142 174.700 -0.103 0.000 0.977 203 T CA -0.467 61.572 62.100 -0.102 0.000 1.126 203 T CB 0.636 69.451 68.868 -0.088 0.000 0.916 203 T HN 0.581 nan 8.240 nan 0.000 0.529 204 V N 0.168 119.997 119.914 -0.143 0.000 3.548 204 V HA 0.759 4.879 4.120 0.001 0.000 0.279 204 V C 0.414 176.386 176.094 -0.203 0.000 1.446 204 V CA -0.072 62.165 62.300 -0.105 0.000 1.023 204 V CB -0.301 31.474 31.823 -0.081 0.000 0.820 204 V HN 0.862 nan 8.190 nan 0.000 0.438 205 A N 1.803 124.410 122.820 -0.355 0.000 2.486 205 A HA 0.929 5.250 4.320 0.001 0.000 0.300 205 A C -3.169 174.167 177.584 -0.413 0.000 1.048 205 A CA -1.621 49.979 52.037 -0.729 0.000 0.696 205 A CB 1.743 20.321 19.000 -0.704 0.000 1.278 205 A HN 0.171 nan 8.150 nan 0.000 0.405 206 P HA 0.474 nan 4.420 nan 0.000 0.278 206 P C 0.057 177.296 177.300 -0.102 0.000 1.266 206 P CA -0.152 62.853 63.100 -0.158 0.000 0.807 206 P CB 1.104 32.753 31.700 -0.085 0.000 1.094 207 A N 0.530 123.317 122.820 -0.056 0.000 2.567 207 A HA 0.435 4.755 4.320 0.001 0.000 0.240 207 A C 0.972 178.553 177.584 -0.005 0.000 1.053 207 A CA 1.252 53.275 52.037 -0.022 0.000 0.755 207 A CB -1.687 17.307 19.000 -0.010 0.000 0.978 207 A HN 0.992 nan 8.150 nan 0.000 0.507 211 Q N 0.939 120.758 119.800 0.033 0.000 2.260 211 Q HA 0.811 5.152 4.340 0.001 0.000 0.238 211 Q C -0.302 175.617 176.000 -0.135 0.000 0.948 211 Q CA -0.840 54.896 55.803 -0.112 0.000 0.895 211 Q CB 1.604 30.253 28.738 -0.148 0.000 1.218 211 Q HN 0.840 nan 8.270 nan 0.000 0.470 212 A N 1.490 124.021 122.820 -0.482 0.000 2.606 212 A HA 0.794 5.115 4.320 0.001 0.000 0.293 212 A C -1.689 175.474 177.584 -0.702 0.000 1.082 212 A CA -0.567 51.133 52.037 -0.562 0.000 0.685 212 A CB 1.450 19.979 19.000 -0.786 0.000 1.284 212 A HN 0.701 nan 8.150 nan 0.000 0.408 213 I N 1.108 121.485 120.570 -0.322 0.000 2.802 213 I HA 0.474 4.644 4.170 0.001 0.000 0.298 213 I C -1.315 174.854 176.117 0.088 0.000 1.176 213 I CA -1.112 60.171 61.300 -0.028 0.000 1.025 213 I CB 1.466 39.496 38.000 0.050 0.000 1.243 213 I HN 0.531 nan 8.210 nan 0.000 0.424 214 I N 5.378 126.097 120.570 0.250 0.000 2.436 214 I HA 0.182 4.353 4.170 0.001 0.000 0.289 214 I C -0.214 176.055 176.117 0.253 0.000 1.083 214 I CA 0.283 61.704 61.300 0.201 0.000 1.372 214 I CB 0.060 38.221 38.000 0.268 0.000 1.408 214 I HN 0.454 nan 8.210 nan 0.000 0.516 215 D N 5.212 125.689 120.400 0.128 0.000 2.461 215 D HA 0.148 4.789 4.640 0.001 0.000 0.240 215 D C 1.128 177.377 176.300 -0.086 0.000 1.094 215 D CA -0.324 53.746 54.000 0.117 0.000 0.868 215 D CB 1.165 42.091 40.800 0.210 0.000 1.062 215 D HN 0.618 nan 8.370 nan 0.000 0.530 216 T N -0.518 113.947 114.554 -0.148 0.000 3.113 216 T HA -0.100 4.251 4.350 0.001 0.000 0.263 216 T C 1.517 175.918 174.700 -0.498 0.000 1.143 216 T CA 0.771 62.557 62.100 -0.523 0.000 1.090 216 T CB -0.134 68.507 68.868 -0.379 0.000 0.922 216 T HN 0.229 nan 8.240 nan 0.000 0.521 217 S N -0.088 115.446 115.700 -0.278 0.000 2.593 217 S HA 0.250 4.721 4.470 0.001 0.000 0.217 217 S C 0.474 174.891 174.600 -0.305 0.000 0.966 217 S CA -0.574 57.404 58.200 -0.371 0.000 0.914 217 S CB -0.217 62.809 63.200 -0.290 0.000 0.776 217 S HN 0.467 nan 8.310 nan 0.000 0.523 218 K N 0.297 120.555 120.400 -0.236 0.000 2.270 218 K HA 0.662 4.982 4.320 0.001 0.000 0.255 218 K C 0.323 176.840 176.600 -0.139 0.000 0.936 218 K CA -0.122 56.072 56.287 -0.154 0.000 0.809 218 K CB 1.833 34.277 32.500 -0.094 0.000 1.131 218 K HN 0.092 nan 8.250 nan 0.000 0.427 219 A N 2.720 125.513 122.820 -0.045 0.000 2.123 219 A HA 0.048 4.368 4.320 0.001 0.000 0.214 219 A C 0.803 178.447 177.584 0.100 0.000 1.152 219 A CA 0.843 52.909 52.037 0.048 0.000 0.728 219 A CB -0.436 18.634 19.000 0.117 0.000 0.814 219 A HN 0.625 nan 8.150 nan 0.000 0.464 220 I N -4.310 116.287 120.570 0.044 0.000 3.690 220 I HA 0.602 4.772 4.170 0.001 0.000 0.280 220 I C -0.515 175.509 176.117 -0.156 0.000 1.145 220 I CA -1.890 59.461 61.300 0.086 0.000 1.144 220 I CB 0.646 38.794 38.000 0.246 0.000 1.378 220 I HN -0.088 nan 8.210 nan 0.000 0.478 221 I N 1.697 122.216 120.570 -0.084 0.000 2.406 221 I HA 0.522 4.692 4.170 0.001 0.000 0.290 221 I C -0.994 175.275 176.117 0.253 0.000 0.999 221 I CA -0.944 60.373 61.300 0.028 0.000 1.124 221 I CB 1.791 39.821 38.000 0.050 0.000 1.289 221 I HN 0.233 nan 8.210 nan 0.000 0.441 222 V N 5.083 125.158 119.914 0.269 0.000 2.532 222 V HA 0.877 4.997 4.120 0.001 0.000 0.295 222 V C 0.465 176.738 176.094 0.298 0.000 1.041 222 V CA -0.243 62.201 62.300 0.240 0.000 0.926 222 V CB 1.587 33.453 31.823 0.071 0.000 0.992 222 V HN 0.962 nan 8.190 nan 0.000 0.457 223 G N 3.975 112.825 108.800 0.083 0.000 2.649 223 G HA2 0.645 4.606 3.960 0.001 0.000 0.290 223 G HA3 0.645 4.606 3.960 0.001 0.000 0.290 223 G C -3.415 171.302 174.900 -0.304 0.000 1.426 223 G CA -1.379 43.477 45.100 -0.406 0.000 0.794 223 G HN 0.478 nan 8.290 nan 0.000 0.483 224 P HA 0.130 nan 4.420 nan 0.000 0.265 224 P C 0.742 177.872 177.300 -0.283 0.000 1.193 224 P CA -0.113 62.772 63.100 -0.359 0.000 0.765 224 P CB 1.214 32.577 31.700 -0.562 0.000 0.823 225 K N 3.468 123.746 120.400 -0.204 0.000 2.103 225 K HA -0.218 4.103 4.320 0.001 0.000 0.207 225 K C 1.676 178.191 176.600 -0.142 0.000 1.048 225 K CA 1.768 57.981 56.287 -0.124 0.000 0.930 225 K CB -0.501 31.942 32.500 -0.096 0.000 0.716 225 K HN 0.481 nan 8.250 nan 0.000 0.444 226 A N -0.087 122.566 122.820 -0.279 0.000 2.121 226 A HA -0.125 4.195 4.320 0.001 0.000 0.218 226 A C 1.229 178.779 177.584 -0.057 0.000 1.154 226 A CA 1.063 52.965 52.037 -0.226 0.000 0.679 226 A CB -0.372 18.414 19.000 -0.356 0.000 0.795 226 A HN 0.402 nan 8.150 nan 0.000 0.458 227 Y N -2.127 118.158 120.300 -0.024 0.000 2.522 227 Y HA 0.152 4.703 4.550 0.001 0.000 0.277 227 Y C 2.332 178.249 175.900 0.029 0.000 1.104 227 Y CA -0.166 57.946 58.100 0.020 0.000 1.260 227 Y CB -0.608 37.906 38.460 0.089 0.000 1.151 227 Y HN 0.039 nan 8.280 nan 0.000 0.539 228 V N 0.501 120.505 119.914 0.149 0.000 2.488 228 V HA -0.192 3.928 4.120 0.001 0.000 0.246 228 V C 1.875 178.004 176.094 0.059 0.000 1.046 228 V CA 1.575 63.946 62.300 0.119 0.000 1.053 228 V CB -0.490 31.425 31.823 0.153 0.000 0.679 228 V HN 0.317 nan 8.190 nan 0.000 0.458 229 N N 0.374 119.100 118.700 0.043 0.000 2.069 229 N HA -0.105 4.635 4.740 0.001 0.000 0.191 229 N C -0.626 174.896 175.510 0.020 0.000 1.031 229 N CA 1.791 54.859 53.050 0.031 0.000 0.852 229 N CB -1.480 37.016 38.487 0.015 0.000 1.018 229 N HN 0.378 nan 8.380 nan 0.000 0.423 230 P HA -0.039 nan 4.420 nan 0.000 0.218 230 P C 1.486 178.761 177.300 -0.043 0.000 1.149 230 P CA 0.847 63.945 63.100 -0.002 0.000 0.817 230 P CB 0.067 31.773 31.700 0.009 0.000 0.785 231 I N -0.265 120.252 120.570 -0.088 0.000 2.142 231 I HA -0.261 3.909 4.170 0.001 0.000 0.240 231 I C 2.014 178.068 176.117 -0.106 0.000 1.078 231 I CA 1.538 62.719 61.300 -0.198 0.000 1.343 231 I CB -0.719 37.022 38.000 -0.431 0.000 1.046 231 I HN -0.050 nan 8.210 nan 0.000 0.405 232 N N 0.508 119.192 118.700 -0.026 0.000 2.244 232 N HA -0.146 4.594 4.740 0.001 0.000 0.183 232 N C 1.716 177.251 175.510 0.042 0.000 1.016 232 N CA 0.958 54.039 53.050 0.051 0.000 0.866 232 N CB -0.243 38.303 38.487 0.098 0.000 0.980 232 N HN 0.356 nan 8.380 nan 0.000 0.430 233 E N 0.842 121.055 120.200 0.022 0.000 2.106 233 E HA -0.029 4.321 4.350 0.001 0.000 0.192 233 E C 1.771 178.382 176.600 0.019 0.000 0.984 233 E CA 0.635 57.049 56.400 0.022 0.000 0.806 233 E CB -0.126 29.583 29.700 0.014 0.000 0.750 233 E HN 0.327 nan 8.360 nan 0.000 0.458 234 A N 1.004 123.826 122.820 0.005 0.000 1.968 234 A HA -0.059 4.262 4.320 0.001 0.000 0.217 234 A C 2.242 179.846 177.584 0.034 0.000 1.169 234 A CA 0.588 52.629 52.037 0.007 0.000 0.638 234 A CB -0.477 18.511 19.000 -0.020 0.000 0.812 234 A HN 0.138 nan 8.150 nan 0.000 0.446 235 I N -0.728 119.872 120.570 0.051 0.000 2.493 235 I HA -0.090 4.080 4.170 0.001 0.000 0.254 235 I C 1.787 177.956 176.117 0.086 0.000 1.160 235 I CA 1.064 62.428 61.300 0.107 0.000 1.445 235 I CB -0.278 37.819 38.000 0.163 0.000 1.086 235 I HN 0.503 nan 8.210 nan 0.000 0.433 236 G N 1.079 109.918 108.800 0.065 0.000 2.147 236 G HA2 -0.274 3.687 3.960 0.001 0.000 0.244 236 G HA3 -0.274 3.687 3.960 0.001 0.000 0.244 236 G C 0.371 175.310 174.900 0.065 0.000 1.005 236 G CA 0.098 45.231 45.100 0.055 0.000 0.713 236 G HN 0.528 nan 8.290 nan 0.000 0.515 237 c N -0.913 117.737 118.600 0.083 0.000 2.422 237 c HA 0.879 5.449 4.570 0.001 0.000 0.364 237 c C 0.781 174.917 174.090 0.077 0.000 1.251 237 c CA -1.124 55.260 56.329 0.091 0.000 2.441 237 c CB 1.505 44.091 42.510 0.127 0.000 2.393 237 c HN 0.663 nan 8.230 nan 0.000 0.606 238 V N 1.964 121.922 119.914 0.074 0.000 2.540 238 V HA 0.422 4.543 4.120 0.001 0.000 0.302 238 V C 0.008 176.138 176.094 0.060 0.000 1.035 238 V CA -0.433 61.902 62.300 0.058 0.000 0.873 238 V CB 1.578 33.428 31.823 0.046 0.000 0.992 238 V HN 0.871 nan 8.190 nan 0.000 0.428 239 V N 4.822 124.768 119.914 0.053 0.000 2.508 239 V HA 0.287 4.408 4.120 0.001 0.000 0.281 239 V C 0.272 176.386 176.094 0.034 0.000 1.041 239 V CA -0.173 62.157 62.300 0.049 0.000 1.016 239 V CB 1.068 32.918 31.823 0.045 0.000 0.984 239 V HN 1.068 nan 8.190 nan 0.000 0.478 240 E N 5.105 125.321 120.200 0.027 0.000 2.210 240 E HA 0.549 4.899 4.350 0.001 0.000 0.266 240 E C -0.673 175.930 176.600 0.005 0.000 0.883 240 E CA -1.046 55.362 56.400 0.013 0.000 0.761 240 E CB 1.779 31.484 29.700 0.008 0.000 1.156 240 E HN 0.664 nan 8.360 nan 0.000 0.412 241 K N 4.023 124.426 120.400 0.004 0.000 2.172 241 K HA 0.280 4.600 4.320 0.001 0.000 0.276 241 K C 0.138 176.733 176.600 -0.008 0.000 1.013 241 K CA -0.850 55.435 56.287 -0.002 0.000 0.913 241 K CB 1.197 33.698 32.500 0.002 0.000 1.055 241 K HN 0.681 nan 8.250 nan 0.000 0.461 242 R N 1.697 122.182 120.500 -0.026 0.000 3.010 242 R HA -0.191 4.149 4.340 0.001 0.000 0.290 242 R C -0.480 175.802 176.300 -0.030 0.000 0.947 242 R CA 0.677 56.762 56.100 -0.025 0.000 1.164 242 R CB -0.136 30.150 30.300 -0.024 0.000 1.119 242 R HN 0.829 nan 8.270 nan 0.000 0.482 243 R N 0.079 120.568 120.500 -0.019 0.000 2.732 243 R HA 0.668 5.009 4.340 0.001 0.000 0.278 243 R C -0.387 175.907 176.300 -0.011 0.000 0.976 243 R CA -0.854 55.239 56.100 -0.011 0.000 0.963 243 R CB 1.196 31.502 30.300 0.009 0.000 1.150 243 R HN 0.590 nan 8.270 nan 0.000 0.478 244 I N 0.767 121.332 120.570 -0.007 0.000 2.722 244 I HA 0.194 4.364 4.170 0.001 0.000 0.295 244 I C -1.074 175.086 176.117 0.073 0.000 1.161 244 I CA -1.000 60.302 61.300 0.003 0.000 1.032 244 I CB 2.719 40.639 38.000 -0.134 0.000 1.244 244 I HN 0.733 nan 8.210 nan 0.000 0.421 245 c N 7.428 126.121 118.600 0.154 0.000 2.206 245 c HA 0.369 4.940 4.570 0.001 0.000 0.324 245 c C 0.138 174.341 174.090 0.189 0.000 1.120 245 c CA -0.491 55.930 56.329 0.153 0.000 1.546 245 c CB -0.563 42.047 42.510 0.168 0.000 2.023 245 c HN 0.702 nan 8.230 nan 0.000 0.448 246 K N 5.479 125.964 120.400 0.142 0.000 2.110 246 K HA 0.814 5.134 4.320 0.001 0.000 0.263 246 K C -0.843 175.829 176.600 0.120 0.000 0.975 246 K CA -0.493 55.886 56.287 0.152 0.000 0.895 246 K CB 0.932 33.492 32.500 0.100 0.000 1.060 246 K HN 0.833 nan 8.250 nan 0.000 0.448 247 L N -0.496 120.798 121.223 0.119 0.000 2.568 247 L HA 0.492 4.833 4.340 0.001 0.000 0.257 247 L C -0.894 176.015 176.870 0.065 0.000 1.024 247 L CA -1.234 53.656 54.840 0.082 0.000 0.854 247 L CB 1.623 43.730 42.059 0.080 0.000 1.460 247 L HN 0.518 nan 8.230 nan 0.000 0.409 248 D N 0.622 121.049 120.400 0.045 0.000 2.450 248 D HA 0.076 4.717 4.640 0.001 0.000 0.247 248 D C 0.940 177.252 176.300 0.020 0.000 1.162 248 D CA 0.033 54.052 54.000 0.032 0.000 0.879 248 D CB 1.551 42.365 40.800 0.023 0.000 1.163 248 D HN 0.757 nan 8.370 nan 0.000 0.472 249 c N 2.336 120.946 118.600 0.016 0.000 2.403 249 c HA -0.170 4.401 4.570 0.001 0.000 0.279 249 c C 2.668 176.745 174.090 -0.020 0.000 1.269 249 c CA 1.293 57.619 56.329 -0.005 0.000 1.774 249 c CB -1.292 41.217 42.510 -0.002 0.000 1.993 249 c HN 0.771 nan 8.230 nan 0.000 0.496 250 S N 0.507 116.201 115.700 -0.011 0.000 2.507 250 S HA -0.096 4.374 4.470 0.001 0.000 0.235 250 S C 1.426 176.013 174.600 -0.022 0.000 0.988 250 S CA 0.979 59.168 58.200 -0.017 0.000 0.944 250 S CB -0.482 62.713 63.200 -0.009 0.000 0.762 250 S HN 0.710 nan 8.310 nan 0.000 0.526 251 K N 0.672 121.062 120.400 -0.016 0.000 2.418 251 K HA 0.285 4.605 4.320 0.001 0.000 0.195 251 K C 1.608 178.186 176.600 -0.036 0.000 1.035 251 K CA 0.454 56.732 56.287 -0.015 0.000 1.003 251 K CB -0.281 32.221 32.500 0.005 0.000 0.793 251 K HN 0.413 nan 8.250 nan 0.000 0.494 252 I N 1.813 122.345 120.570 -0.063 0.000 2.151 252 I HA -0.236 3.934 4.170 0.001 0.000 0.243 252 I C -0.937 175.105 176.117 -0.125 0.000 1.080 252 I CA 1.350 62.581 61.300 -0.115 0.000 1.339 252 I CB -1.044 36.862 38.000 -0.156 0.000 1.039 252 I HN 0.059 nan 8.210 nan 0.000 0.409 253 P HA -0.084 nan 4.420 nan 0.000 0.230 253 P C 1.378 178.637 177.300 -0.069 0.000 1.158 253 P CA 1.145 64.185 63.100 -0.099 0.000 0.769 253 P CB -0.149 31.504 31.700 -0.079 0.000 0.807 254 S N -1.843 113.828 115.700 -0.048 0.000 2.593 254 S HA 0.098 4.569 4.470 0.001 0.000 0.217 254 S C 0.616 175.211 174.600 -0.009 0.000 0.966 254 S CA -0.134 58.052 58.200 -0.024 0.000 0.914 254 S CB -0.874 62.319 63.200 -0.013 0.000 0.776 254 S HN 0.010 nan 8.310 nan 0.000 0.523 255 L N 2.726 123.942 121.223 -0.013 0.000 2.343 255 L HA 0.536 4.876 4.340 0.001 0.000 0.275 255 L C -2.139 174.769 176.870 0.062 0.000 1.056 255 L CA -2.470 52.396 54.840 0.043 0.000 0.804 255 L CB 0.841 42.949 42.059 0.082 0.000 1.203 255 L HN 0.067 nan 8.230 nan 0.000 0.440 256 P HA 0.143 nan 4.420 nan 0.000 0.276 256 P C -1.156 176.267 177.300 0.206 0.000 1.244 256 P CA -0.590 62.572 63.100 0.102 0.000 0.801 256 P CB 0.735 32.473 31.700 0.063 0.000 1.006 257 D N -0.058 120.440 120.400 0.164 0.000 2.400 257 D HA 0.121 4.761 4.640 0.001 0.000 0.238 257 D C -0.088 176.337 176.300 0.209 0.000 1.157 257 D CA 0.199 54.350 54.000 0.252 0.000 0.889 257 D CB 0.331 41.230 40.800 0.166 0.000 1.199 257 D HN -0.029 nan 8.370 nan 0.000 0.436 258 V N 1.984 122.053 119.914 0.258 0.000 2.427 258 V HA 0.331 4.452 4.120 0.001 0.000 0.286 258 V C 0.351 176.498 176.094 0.087 0.000 1.034 258 V CA -0.261 62.056 62.300 0.028 0.000 0.893 258 V CB 1.731 33.494 31.823 -0.099 0.000 0.982 258 V HN 0.501 nan 8.190 nan 0.000 0.452 259 T N 5.594 120.088 114.554 -0.100 0.000 2.792 259 T HA 0.581 4.931 4.350 0.001 0.000 0.280 259 T C -0.697 173.835 174.700 -0.280 0.000 0.990 259 T CA -0.141 61.940 62.100 -0.031 0.000 0.960 259 T CB 0.743 69.599 68.868 -0.019 0.000 0.939 259 T HN 0.273 nan 8.240 nan 0.000 0.439 260 F N 2.279 122.270 119.950 0.068 0.000 2.391 260 F HA 0.433 4.960 4.527 0.001 0.000 0.359 260 F C 0.292 176.131 175.800 0.066 0.000 1.122 260 F CA -0.899 57.090 58.000 -0.018 0.000 1.120 260 F CB 0.956 39.907 39.000 -0.081 0.000 1.142 260 F HN 0.188 nan 8.300 nan 0.000 0.483 261 V N 5.995 125.975 119.914 0.111 0.000 2.385 261 V HA 0.351 4.472 4.120 0.001 0.000 0.269 261 V C 0.108 176.305 176.094 0.171 0.000 1.043 261 V CA -0.508 61.865 62.300 0.122 0.000 0.906 261 V CB 0.815 32.655 31.823 0.029 0.000 0.995 261 V HN 0.518 nan 8.190 nan 0.000 0.467 262 I N 4.374 125.095 120.570 0.253 0.000 2.439 262 I HA 0.395 4.565 4.170 0.001 0.000 0.285 262 I C 0.467 176.704 176.117 0.200 0.000 1.021 262 I CA -0.769 60.660 61.300 0.214 0.000 1.091 262 I CB 1.552 39.600 38.000 0.080 0.000 1.242 262 I HN 0.658 nan 8.210 nan 0.000 0.439 263 N N 5.181 123.964 118.700 0.138 0.000 2.699 263 N HA -0.223 4.517 4.740 0.001 0.000 0.256 263 N C 0.912 176.476 175.510 0.089 0.000 0.993 263 N CA 1.395 54.508 53.050 0.105 0.000 0.759 263 N CB -0.637 37.909 38.487 0.098 0.000 0.906 263 N HN 1.136 nan 8.380 nan 0.000 0.541 264 G N -0.803 108.042 108.800 0.075 0.000 2.184 264 G HA2 -0.372 3.588 3.960 0.001 0.000 0.264 264 G HA3 -0.372 3.588 3.960 0.001 0.000 0.264 264 G C 0.109 175.021 174.900 0.020 0.000 0.975 264 G CA 0.654 45.778 45.100 0.041 0.000 0.642 264 G HN 0.845 nan 8.290 nan 0.000 0.536 265 R N 0.336 120.859 120.500 0.038 0.000 2.460 265 R HA 0.460 4.801 4.340 0.001 0.000 0.303 265 R C -0.561 175.669 176.300 -0.117 0.000 0.968 265 R CA -0.838 55.213 56.100 -0.082 0.000 0.889 265 R CB 0.353 30.566 30.300 -0.146 0.000 1.123 265 R HN 0.065 nan 8.270 nan 0.000 0.455 266 N N 4.462 123.046 118.700 -0.193 0.000 2.402 266 N HA 0.059 4.799 4.740 0.001 0.000 0.259 266 N C -1.252 174.084 175.510 -0.290 0.000 1.167 266 N CA 0.310 53.279 53.050 -0.136 0.000 0.949 266 N CB 0.224 38.661 38.487 -0.084 0.000 1.212 266 N HN 0.398 nan 8.380 nan 0.000 0.493 267 F N 2.545 122.463 119.950 -0.054 0.000 2.451 267 F HA 0.132 4.659 4.527 0.001 0.000 0.356 267 F C 1.124 176.999 175.800 0.125 0.000 1.178 267 F CA -0.975 56.912 58.000 -0.188 0.000 1.210 267 F CB 0.020 38.779 39.000 -0.402 0.000 1.504 267 F HN 0.298 nan 8.300 nan 0.000 0.598 268 N N 3.811 122.679 118.700 0.279 0.000 2.530 268 N HA 0.426 5.166 4.740 0.001 0.000 0.277 268 N C -0.763 175.042 175.510 0.492 0.000 1.168 268 N CA -0.234 53.017 53.050 0.334 0.000 0.979 268 N CB 1.926 40.533 38.487 0.201 0.000 1.141 268 N HN 0.429 nan 8.380 nan 0.000 0.459 269 I N 0.759 121.632 120.570 0.505 0.000 2.439 269 I HA 0.125 4.295 4.170 0.001 0.000 0.285 269 I C 0.277 176.681 176.117 0.478 0.000 1.021 269 I CA -0.819 60.821 61.300 0.567 0.000 1.091 269 I CB 1.802 40.291 38.000 0.815 0.000 1.242 269 I HN 0.595 nan 8.210 nan 0.000 0.439 270 S N 2.792 118.640 115.700 0.247 0.000 2.614 270 S HA 0.143 4.614 4.470 0.001 0.000 0.265 270 S C 1.295 175.652 174.600 -0.405 0.000 1.303 270 S CA -0.188 57.992 58.200 -0.034 0.000 1.000 270 S CB 1.468 64.533 63.200 -0.225 0.000 0.935 270 S HN 0.761 nan 8.310 nan 0.000 0.551 271 S N 0.558 115.843 115.700 -0.692 0.000 2.419 271 S HA -0.256 4.214 4.470 0.001 0.000 0.233 271 S C 1.819 175.901 174.600 -0.862 0.000 1.016 271 S CA 1.099 58.496 58.200 -1.338 0.000 0.974 271 S CB -0.963 61.779 63.200 -0.764 0.000 0.786 271 S HN 0.923 nan 8.310 nan 0.000 0.492 272 Q N -0.271 119.103 119.800 -0.711 0.000 2.364 272 Q HA -0.087 4.254 4.340 0.001 0.000 0.207 272 Q C 1.231 176.860 176.000 -0.619 0.000 0.970 272 Q CA 1.263 56.675 55.803 -0.652 0.000 0.888 272 Q CB -0.566 27.754 28.738 -0.697 0.000 0.951 272 Q HN 0.692 nan 8.270 nan 0.000 0.469 273 Y N -0.709 119.387 120.300 -0.340 0.000 2.500 273 Y HA 0.050 4.601 4.550 0.001 0.000 0.284 273 Y C 1.813 177.385 175.900 -0.546 0.000 1.118 273 Y CA -0.122 57.815 58.100 -0.272 0.000 1.241 273 Y CB -0.495 37.889 38.460 -0.126 0.000 1.171 273 Y HN 0.322 nan 8.280 nan 0.000 0.540 274 Y N -0.881 119.143 120.300 -0.459 0.000 2.475 274 Y HA 0.251 4.801 4.550 0.001 0.000 0.289 274 Y C 0.487 175.988 175.900 -0.665 0.000 1.121 274 Y CA -0.791 56.689 58.100 -1.035 0.000 1.257 274 Y CB -0.624 37.613 38.460 -0.372 0.000 1.026 274 Y HN -0.215 nan 8.280 nan 0.000 0.555 275 I N 4.015 124.359 120.570 -0.377 0.000 2.471 275 I HA 0.073 4.243 4.170 0.001 0.000 0.286 275 I C -0.063 175.848 176.117 -0.343 0.000 1.079 275 I CA -0.476 60.673 61.300 -0.252 0.000 1.398 275 I CB 0.461 38.323 38.000 -0.231 0.000 1.403 275 I HN 0.299 nan 8.210 nan 0.000 0.530 276 Q N 6.086 125.599 119.800 -0.478 0.000 2.259 276 Q HA 0.367 4.707 4.340 0.001 0.000 0.249 276 Q C -0.360 175.337 176.000 -0.505 0.000 0.914 276 Q CA -0.303 55.139 55.803 -0.600 0.000 0.904 276 Q CB 1.832 29.893 28.738 -1.128 0.000 1.213 276 Q HN 0.557 nan 8.270 nan 0.000 0.428 277 Q N 1.977 121.647 119.800 -0.217 0.000 2.285 277 Q HA 0.444 4.785 4.340 0.001 0.000 0.269 277 Q C -1.583 174.462 176.000 0.075 0.000 1.030 277 Q CA -0.414 55.363 55.803 -0.042 0.000 0.788 277 Q CB 1.244 29.956 28.738 -0.045 0.000 1.266 277 Q HN 0.546 nan 8.270 nan 0.000 0.438 278 N N 2.619 121.418 118.700 0.165 0.000 2.504 278 N HA 0.521 5.262 4.740 0.001 0.000 0.280 278 N C -0.079 175.497 175.510 0.111 0.000 1.052 278 N CA 0.473 53.616 53.050 0.155 0.000 0.887 278 N CB 1.937 40.548 38.487 0.206 0.000 1.323 278 N HN 0.929 nan 8.380 nan 0.000 0.509 279 G N 2.375 111.221 108.800 0.077 0.000 2.622 279 G HA2 -0.402 3.558 3.960 0.001 0.000 0.307 279 G HA3 -0.402 3.558 3.960 0.001 0.000 0.307 279 G C 0.318 175.250 174.900 0.054 0.000 1.226 279 G CA 0.179 45.314 45.100 0.058 0.000 0.997 279 G HN 0.590 nan 8.290 nan 0.000 0.551 280 N N 0.584 119.315 118.700 0.051 0.000 2.268 280 N HA 0.215 4.955 4.740 0.001 0.000 0.204 280 N C 0.201 175.748 175.510 0.061 0.000 1.124 280 N CA 0.200 53.277 53.050 0.045 0.000 0.838 280 N CB 0.549 39.056 38.487 0.034 0.000 0.994 280 N HN 0.456 nan 8.380 nan 0.000 0.489 281 L N 1.015 122.293 121.223 0.092 0.000 2.272 281 L HA 0.401 4.741 4.340 0.001 0.000 0.289 281 L C -0.781 176.214 176.870 0.209 0.000 1.032 281 L CA -0.521 54.400 54.840 0.135 0.000 0.810 281 L CB 0.895 43.032 42.059 0.131 0.000 1.205 281 L HN -0.063 nan 8.230 nan 0.000 0.422 282 c N 4.915 123.629 118.600 0.190 0.000 2.493 282 c HA 0.860 5.430 4.570 0.001 0.000 0.326 282 c C -0.811 173.438 174.090 0.265 0.000 1.200 282 c CA -0.628 55.786 56.329 0.141 0.000 1.739 282 c CB 0.903 43.430 42.510 0.028 0.000 2.300 282 c HN 0.851 nan 8.230 nan 0.000 0.500 283 Y N -0.372 119.958 120.300 0.049 0.000 2.624 283 Y HA 0.632 5.182 4.550 0.001 0.000 0.334 283 Y C -0.271 175.689 175.900 0.100 0.000 1.155 283 Y CA -0.840 57.303 58.100 0.073 0.000 1.046 283 Y CB 0.550 39.050 38.460 0.068 0.000 1.316 283 Y HN 0.480 nan 8.280 nan 0.000 0.457 284 S N 0.049 115.885 115.700 0.226 0.000 2.562 284 S HA 0.334 4.804 4.470 0.001 0.000 0.281 284 S C 1.043 175.731 174.600 0.148 0.000 1.333 284 S CA 0.289 58.618 58.200 0.215 0.000 1.052 284 S CB 0.378 63.763 63.200 0.308 0.000 0.884 284 S HN 1.181 nan 8.310 nan 0.000 0.506 285 G N 3.445 112.264 108.800 0.031 0.000 3.181 285 G HA2 0.244 4.204 3.960 0.001 0.000 0.219 285 G HA3 0.244 4.204 3.960 0.001 0.000 0.219 285 G C -0.262 174.625 174.900 -0.022 0.000 1.182 285 G CA -0.258 44.842 45.100 -0.000 0.000 0.791 285 G HN 0.587 nan 8.290 nan 0.000 0.537 286 F N 0.312 120.443 119.950 0.302 0.000 2.388 286 F HA 0.426 4.954 4.527 0.001 0.000 0.358 286 F C 0.328 176.257 175.800 0.215 0.000 1.122 286 F CA -0.931 57.241 58.000 0.287 0.000 1.056 286 F CB 1.915 41.053 39.000 0.231 0.000 1.155 286 F HN -0.065 nan 8.300 nan 0.000 0.461 287 Q N 6.540 126.542 119.800 0.337 0.000 2.333 287 Q HA 0.433 4.773 4.340 0.001 0.000 0.265 287 Q C -2.675 173.423 176.000 0.164 0.000 0.989 287 Q CA -2.197 53.733 55.803 0.212 0.000 0.842 287 Q CB 2.281 31.109 28.738 0.149 0.000 1.262 287 Q HN 0.253 nan 8.270 nan 0.000 0.451 291 H N 0.342 119.381 119.070 -0.051 0.000 2.549 291 H HA 0.425 4.982 4.556 0.001 0.000 0.279 291 H C 0.450 175.768 175.328 -0.017 0.000 1.018 291 H CA 0.966 56.995 56.048 -0.032 0.000 1.175 291 H CB 1.114 30.860 29.762 -0.027 0.000 1.485 291 H HN 0.305 nan 8.280 nan 0.000 0.543 298 H N -1.317 117.677 119.070 -0.127 0.000 2.771 298 H HA 0.552 5.108 4.556 0.001 0.000 0.367 298 H C -0.839 174.307 175.328 -0.304 0.000 1.172 298 H CA -0.581 55.346 56.048 -0.201 0.000 1.186 298 H CB 0.803 30.393 29.762 -0.287 0.000 1.790 298 H HN -0.304 nan 8.280 nan 0.000 0.556 299 F N 0.747 120.657 119.950 -0.067 0.000 2.384 299 F HA 0.255 4.783 4.527 0.001 0.000 0.338 299 F C -0.299 175.362 175.800 -0.231 0.000 1.103 299 F CA -0.370 57.602 58.000 -0.048 0.000 1.157 299 F CB 0.690 39.714 39.000 0.039 0.000 1.167 299 F HN 0.311 nan 8.300 nan 0.000 0.529 300 F N 4.285 124.325 119.950 0.150 0.000 2.347 300 F HA 0.427 4.954 4.527 0.001 0.000 0.366 300 F C -0.128 175.661 175.800 -0.019 0.000 1.107 300 F CA -0.705 57.334 58.000 0.064 0.000 1.058 300 F CB 0.570 39.581 39.000 0.018 0.000 1.236 300 F HN 0.156 nan 8.300 nan 0.000 0.456 301 I N 3.449 124.012 120.570 -0.012 0.000 2.291 301 I HA 0.400 4.570 4.170 0.001 0.000 0.290 301 I C 0.837 176.826 176.117 -0.215 0.000 1.050 301 I CA -0.093 61.041 61.300 -0.277 0.000 1.245 301 I CB 0.641 38.233 38.000 -0.681 0.000 1.405 301 I HN 0.726 nan 8.210 nan 0.000 0.478 302 G N 3.429 112.078 108.800 -0.251 0.000 2.782 302 G HA2 0.039 4.000 3.960 0.001 0.000 0.201 302 G HA3 0.039 4.000 3.960 0.001 0.000 0.201 302 G C 0.517 175.286 174.900 -0.218 0.000 1.374 302 G CA -0.047 44.919 45.100 -0.223 0.000 1.039 302 G HN 0.596 nan 8.290 nan 0.000 0.576 303 D N -0.776 119.532 120.400 -0.153 0.000 2.104 303 D HA -0.180 4.460 4.640 0.001 0.000 0.194 303 D C 2.168 178.555 176.300 0.145 0.000 0.994 303 D CA 1.983 56.008 54.000 0.041 0.000 0.830 303 D CB -0.262 40.645 40.800 0.178 0.000 0.959 303 D HN 0.297 nan 8.370 nan 0.000 0.452 304 F N -1.406 118.650 119.950 0.178 0.000 2.451 304 F HA 0.061 4.589 4.527 0.001 0.000 0.299 304 F C 1.790 177.753 175.800 0.272 0.000 1.101 304 F CA -0.019 58.100 58.000 0.198 0.000 1.436 304 F CB -0.728 38.390 39.000 0.196 0.000 1.074 304 F HN -0.010 nan 8.300 nan 0.000 0.553 305 F N 1.247 121.155 119.950 -0.070 0.000 2.149 305 F HA -0.030 4.497 4.527 0.001 0.000 0.294 305 F C 2.099 177.978 175.800 0.131 0.000 1.095 305 F CA 1.321 59.381 58.000 0.100 0.000 1.276 305 F CB -0.517 38.391 39.000 -0.153 0.000 1.023 305 F HN -0.158 nan 8.300 nan 0.000 0.480 306 V N 0.736 120.817 119.914 0.278 0.000 2.469 306 V HA -0.302 3.818 4.120 0.001 0.000 0.251 306 V C 1.880 177.985 176.094 0.017 0.000 1.064 306 V CA 2.113 64.537 62.300 0.208 0.000 1.066 306 V CB -0.790 31.185 31.823 0.253 0.000 0.667 306 V HN 0.318 nan 8.190 nan 0.000 0.461 307 D N -0.787 119.562 120.400 -0.085 0.000 2.190 307 D HA -0.158 4.483 4.640 0.001 0.000 0.200 307 D C 1.913 177.730 176.300 -0.805 0.000 0.992 307 D CA 1.394 55.142 54.000 -0.420 0.000 0.854 307 D CB -0.180 40.264 40.800 -0.594 0.000 0.936 307 D HN 0.572 nan 8.370 nan 0.000 0.462 308 H N -2.320 116.538 119.070 -0.353 0.000 2.740 308 H HA 0.127 4.684 4.556 0.001 0.000 0.265 308 H C -0.111 174.721 175.328 -0.826 0.000 0.978 308 H CA 0.139 55.804 56.048 -0.639 0.000 1.198 308 H CB 0.615 29.867 29.762 -0.851 0.000 1.467 308 H HN 0.192 nan 8.280 nan 0.000 0.511 309 Y N 0.289 120.511 120.300 -0.131 0.000 2.402 309 Y HA 0.122 4.672 4.550 0.001 0.000 0.325 309 Y C -0.468 175.537 175.900 0.174 0.000 1.009 309 Y CA -1.206 56.872 58.100 -0.036 0.000 1.278 309 Y CB 0.682 38.887 38.460 -0.424 0.000 1.105 309 Y HN 0.000 nan 8.280 nan 0.000 0.476 310 Y N 2.575 123.053 120.300 0.296 0.000 2.881 310 Y HA 0.052 4.602 4.550 0.001 0.000 0.335 310 Y C 0.070 176.187 175.900 0.362 0.000 1.263 310 Y CA 0.764 59.056 58.100 0.320 0.000 1.572 310 Y CB 0.488 39.149 38.460 0.334 0.000 1.237 310 Y HN 0.485 nan 8.280 nan 0.000 0.568 311 S N 6.014 121.756 115.700 0.070 0.000 2.519 311 S HA 0.235 4.705 4.470 0.001 0.000 0.309 311 S C -0.970 173.525 174.600 -0.175 0.000 1.100 311 S CA -0.955 57.212 58.200 -0.055 0.000 1.059 311 S CB 1.284 64.503 63.200 0.031 0.000 1.008 311 S HN 0.701 nan 8.310 nan 0.000 0.478 312 E N 2.648 122.679 120.200 -0.283 0.000 2.158 312 E HA 0.404 4.755 4.350 0.001 0.000 0.271 312 E C -1.542 174.697 176.600 -0.602 0.000 0.911 312 E CA -0.628 55.665 56.400 -0.179 0.000 0.767 312 E CB 0.639 30.474 29.700 0.226 0.000 1.120 312 E HN 0.429 nan 8.360 nan 0.000 0.405 313 F N 3.861 123.298 119.950 -0.855 0.000 2.308 313 F HA 0.287 4.814 4.527 0.001 0.000 0.370 313 F C 0.460 175.784 175.800 -0.794 0.000 1.100 313 F CA -0.884 56.304 58.000 -1.353 0.000 1.108 313 F CB 0.743 38.215 39.000 -2.546 0.000 1.293 313 F HN 0.295 nan 8.300 nan 0.000 0.478 314 N N 3.707 122.335 118.700 -0.119 0.000 2.558 314 N HA 0.003 4.743 4.740 0.001 0.000 0.242 314 N C 0.526 176.309 175.510 0.456 0.000 0.979 314 N CA -0.330 52.824 53.050 0.173 0.000 0.931 314 N CB 0.677 39.234 38.487 0.117 0.000 1.122 314 N HN 0.843 nan 8.380 nan 0.000 0.508 315 W N 3.768 125.299 121.300 0.385 0.000 2.453 315 W HA -0.078 4.582 4.660 0.001 0.000 0.289 315 W C 1.277 177.902 176.519 0.178 0.000 1.215 315 W CA 0.799 58.342 57.345 0.330 0.000 1.297 315 W CB 0.382 30.034 29.460 0.319 0.000 1.113 315 W HN 0.656 nan 8.180 nan 0.000 0.551 316 E N 0.945 121.245 120.200 0.167 0.000 2.085 316 E HA -0.251 4.099 4.350 0.001 0.000 0.194 316 E C 1.418 177.954 176.600 -0.107 0.000 0.994 316 E CA 1.786 58.182 56.400 -0.007 0.000 0.801 316 E CB -0.319 29.434 29.700 0.089 0.000 0.743 316 E HN 0.029 nan 8.360 nan 0.000 0.453 317 N N 0.153 118.822 118.700 -0.052 0.000 2.236 317 N HA 0.024 4.764 4.740 0.001 0.000 0.196 317 N C -0.754 174.706 175.510 -0.083 0.000 1.114 317 N CA 0.171 53.170 53.050 -0.085 0.000 0.859 317 N CB 0.744 39.177 38.487 -0.090 0.000 0.982 317 N HN 0.020 nan 8.380 nan 0.000 0.493 318 K N 0.864 121.218 120.400 -0.076 0.000 3.451 318 K HA -0.145 4.175 4.320 0.001 0.000 0.273 318 K C -0.265 176.371 176.600 0.060 0.000 0.944 318 K CA 0.713 56.983 56.287 -0.029 0.000 0.734 318 K CB -2.556 29.853 32.500 -0.152 0.000 1.437 318 K HN 0.475 nan 8.250 nan 0.000 0.454 319 T N -2.904 111.716 114.554 0.110 0.000 2.896 319 T HA 0.716 5.067 4.350 0.001 0.000 0.297 319 T C 0.117 174.809 174.700 -0.013 0.000 1.108 319 T CA -1.293 60.844 62.100 0.063 0.000 1.004 319 T CB 2.090 70.993 68.868 0.058 0.000 1.159 319 T HN 0.026 nan 8.240 nan 0.000 0.499 320 M N 1.644 121.118 119.600 -0.210 0.000 2.367 320 M HA 0.628 5.109 4.480 0.001 0.000 0.339 320 M C 0.526 176.374 176.300 -0.753 0.000 1.177 320 M CA -0.380 54.520 55.300 -0.666 0.000 1.068 320 M CB 1.284 33.290 32.600 -0.989 0.000 1.602 320 M HN 1.100 nan 8.290 nan 0.000 0.457 321 G N 2.285 110.461 108.800 -1.040 0.000 2.591 321 G HA2 0.803 4.764 3.960 0.001 0.000 0.306 321 G HA3 0.803 4.764 3.960 0.001 0.000 0.306 321 G C -1.858 172.002 174.900 -1.733 0.000 1.334 321 G CA -0.317 44.066 45.100 -1.194 0.000 0.981 321 G HN 0.474 nan 8.290 nan 0.000 0.491 322 F N 0.095 119.257 119.950 -1.314 0.000 2.591 322 F HA 0.810 5.337 4.527 0.001 0.000 0.309 322 F C 0.533 175.991 175.800 -0.570 0.000 1.098 322 F CA -0.668 56.861 58.000 -0.786 0.000 0.937 322 F CB 2.866 41.384 39.000 -0.805 0.000 1.250 322 F HN 0.808 nan 8.300 nan 0.000 0.447 323 G N 0.946 109.954 108.800 0.348 0.000 2.684 323 G HA2 0.560 4.520 3.960 0.001 0.000 0.290 323 G HA3 0.560 4.520 3.960 0.001 0.000 0.290 323 G C -1.584 173.697 174.900 0.635 0.000 1.425 323 G CA -1.239 44.197 45.100 0.560 0.000 0.822 323 G HN 0.526 nan 8.290 nan 0.000 0.482 324 R N 0.517 121.308 120.500 0.484 0.000 2.522 324 R HA 0.287 4.627 4.340 0.001 0.000 0.284 324 R C 1.064 177.500 176.300 0.227 0.000 1.032 324 R CA 0.232 56.513 56.100 0.302 0.000 1.049 324 R CB 0.570 30.971 30.300 0.168 0.000 0.956 324 R HN 0.654 nan 8.270 nan 0.000 0.422 325 S N 1.255 117.032 115.700 0.128 0.000 2.593 325 S HA 0.152 4.622 4.470 0.001 0.000 0.269 325 S C 0.461 175.104 174.600 0.072 0.000 1.334 325 S CA -1.073 57.209 58.200 0.137 0.000 1.015 325 S CB 1.105 64.347 63.200 0.071 0.000 0.912 325 S HN 0.285 nan 8.310 nan 0.000 0.541 326 V N 2.775 122.746 119.914 0.095 0.000 2.572 326 V HA 0.243 4.363 4.120 0.001 0.000 0.291 326 V C 0.692 176.801 176.094 0.025 0.000 1.039 326 V CA 0.042 62.380 62.300 0.064 0.000 1.055 326 V CB 0.236 32.114 31.823 0.092 0.000 0.969 326 V HN 0.876 nan 8.190 nan 0.000 0.482 327 E N 0.000 120.207 120.200 0.011 0.000 2.725 327 E HA 0.000 4.350 4.350 0.001 0.000 0.291 327 E CA 0.000 56.390 56.400 -0.017 0.000 0.976 327 E CB 0.000 29.697 29.700 -0.005 0.000 0.812 327 E HN 0.000 nan 8.360 nan 0.000 0.440