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 2nr6_1_B 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 3.961 3.960 0.001 0.000 0.244 -8 G C 0.000 174.909 174.900 0.016 0.000 0.946 -8 G CA 0.000 45.108 45.100 0.014 0.000 0.502 -7 A N 0.830 123.658 122.820 0.014 0.000 2.897 -7 A HA 0.578 4.899 4.320 0.001 0.000 0.287 -7 A C 1.046 178.640 177.584 0.017 0.000 1.748 -7 A CA 0.955 53.001 52.037 0.015 0.000 1.397 -7 A CB -0.913 18.095 19.000 0.013 0.000 1.049 -7 A HN 0.831 nan 8.150 nan 0.000 0.592 -6 S N 0.343 116.055 115.700 0.020 0.000 2.232 -6 S HA 0.670 5.141 4.470 0.001 0.000 0.240 -6 S C 0.000 174.614 174.600 0.023 0.000 1.224 -6 S CA 0.107 58.321 58.200 0.024 0.000 1.019 -6 S CB 0.112 63.329 63.200 0.029 0.000 1.039 -6 S HN 0.869 nan 8.310 nan 0.000 0.439 -5 I N -0.165 120.421 120.570 0.027 0.000 2.560 -5 I HA 0.406 4.576 4.170 0.001 0.000 0.283 -5 I C -0.832 175.301 176.117 0.026 0.000 1.115 -5 I CA -0.785 60.528 61.300 0.023 0.000 1.066 -5 I CB 0.705 38.718 38.000 0.022 0.000 1.221 -5 I HN 0.080 nan 8.210 nan 0.000 0.450 -4 V N 6.975 126.900 119.914 0.020 0.000 2.540 -4 V HA 0.175 4.296 4.120 0.001 0.000 0.297 -4 V C -1.520 174.582 176.094 0.013 0.000 1.024 -4 V CA -0.621 61.691 62.300 0.022 0.000 1.105 -4 V CB -0.184 31.649 31.823 0.017 0.000 0.938 -4 V HN 0.645 nan 8.190 nan 0.000 0.482 -3 P HA 0.046 nan 4.420 nan 0.000 0.269 -3 P C 0.613 177.891 177.300 -0.037 0.000 1.217 -3 P CA -0.272 62.839 63.100 0.018 0.000 0.783 -3 P CB 0.590 32.328 31.700 0.063 0.000 0.898 -2 L N 1.074 122.226 121.223 -0.119 0.000 2.162 -2 L HA 0.085 4.426 4.340 0.001 0.000 0.205 -2 L C 0.110 176.752 176.870 -0.380 0.000 1.086 -2 L CA 1.487 56.135 54.840 -0.321 0.000 0.778 -2 L CB -0.204 41.530 42.059 -0.542 0.000 0.928 -2 L HN 0.283 nan 8.230 nan 0.000 0.446 -1 Y N -0.764 119.549 120.300 0.022 0.000 2.364 -1 Y HA 0.316 4.872 4.550 0.010 0.000 0.340 -1 Y C 1.066 176.992 175.900 0.043 0.000 0.975 -1 Y CA -1.127 56.989 58.100 0.027 0.000 1.089 -1 Y CB 1.285 39.749 38.460 0.008 0.000 1.192 -1 Y HN -0.155 nan 8.280 nan 0.000 0.454 0 K N 1.908 122.432 120.400 0.207 0.000 2.031 0 K HA 0.096 4.417 4.320 0.001 0.000 0.205 0 K C -0.547 176.128 176.600 0.124 0.000 1.049 0 K CA 1.158 57.530 56.287 0.141 0.000 0.939 0 K CB 0.109 32.678 32.500 0.115 0.000 0.717 0 K HN 0.398 nan 8.250 nan 0.000 0.438 1 L N 0.072 121.374 121.223 0.131 0.000 2.455 1 L HA 0.317 4.658 4.340 0.001 0.000 0.264 1 L C -1.283 175.605 176.870 0.030 0.000 0.968 1 L CA -0.630 54.236 54.840 0.042 0.000 0.827 1 L CB 2.508 44.570 42.059 0.006 0.000 1.317 1 L HN -0.293 nan 8.230 nan 0.000 0.407 2 V N 1.366 121.250 119.914 -0.050 0.000 2.380 2 V HA 0.356 4.477 4.120 0.001 0.000 0.286 2 V C -0.874 175.194 176.094 -0.042 0.000 1.015 2 V CA -0.695 61.573 62.300 -0.054 0.000 0.834 2 V CB 1.124 32.856 31.823 -0.152 0.000 1.009 2 V HN 0.619 nan 8.190 nan 0.000 0.428 3 H N 2.897 121.980 119.070 0.021 0.000 2.723 3 H HA 0.569 5.125 4.556 -0.000 0.000 0.294 3 H C -0.282 175.070 175.328 0.039 0.000 1.079 3 H CA -0.207 55.866 56.048 0.042 0.000 1.411 3 H CB 1.287 31.098 29.762 0.081 0.000 1.439 3 H HN 0.406 nan 8.280 nan 0.000 0.474 4 V N 5.056 125.025 119.914 0.092 0.000 2.444 4 V HA 0.101 4.222 4.120 0.001 0.000 0.294 4 V C -0.240 175.894 176.094 0.066 0.000 1.022 4 V CA -1.024 61.330 62.300 0.089 0.000 0.850 4 V CB 1.020 32.890 31.823 0.078 0.000 0.992 4 V HN 0.625 nan 8.190 nan 0.000 0.426 5 F N 7.094 127.038 119.950 -0.010 0.000 2.538 5 F HA 0.517 5.045 4.527 0.001 0.000 0.371 5 F C 0.193 175.988 175.800 -0.009 0.000 1.087 5 F CA -0.009 57.971 58.000 -0.032 0.000 1.250 5 F CB 0.406 39.367 39.000 -0.065 0.000 1.110 5 F HN 0.513 nan 8.300 nan 0.000 0.570 6 I N 4.156 124.318 120.570 -0.680 0.000 2.608 6 I HA 0.478 4.648 4.170 0.001 0.000 0.295 6 I C -0.773 174.923 176.117 -0.701 0.000 1.049 6 I CA -1.207 59.828 61.300 -0.443 0.000 1.063 6 I CB 1.752 39.626 38.000 -0.210 0.000 1.248 6 I HN 0.630 nan 8.210 nan 0.000 0.424 7 N N 3.300 121.834 118.700 -0.275 0.000 2.332 7 N HA 0.238 4.979 4.740 0.001 0.000 0.285 7 N C 0.179 175.652 175.510 -0.063 0.000 1.292 7 N CA -0.274 52.711 53.050 -0.108 0.000 0.947 7 N CB -0.347 38.202 38.487 0.103 0.000 1.084 7 N HN 0.734 nan 8.380 nan 0.000 0.529 14 Y N -1.125 119.122 120.300 -0.089 0.000 3.689 14 Y HA -0.188 4.363 4.550 0.001 0.000 0.221 14 Y C 0.031 175.994 175.900 0.106 0.000 1.247 14 Y CA 0.669 58.732 58.100 -0.061 0.000 1.671 14 Y CB -1.831 36.546 38.460 -0.138 0.000 1.521 14 Y HN 0.287 nan 8.280 nan 0.000 0.632 15 A N 0.333 123.268 122.820 0.192 0.000 2.291 15 A HA 0.823 5.144 4.320 0.001 0.000 0.311 15 A C 0.711 178.449 177.584 0.257 0.000 1.224 15 A CA 0.088 52.260 52.037 0.226 0.000 0.821 15 A CB 0.608 19.695 19.000 0.145 0.000 1.172 15 A HN 0.669 nan 8.150 nan 0.000 0.494 16 G N 0.982 110.035 108.800 0.421 0.000 2.552 16 G HA2 0.561 4.522 3.960 0.001 0.000 0.324 16 G HA3 0.561 4.522 3.960 0.001 0.000 0.324 16 G C -0.369 174.720 174.900 0.315 0.000 1.217 16 G CA -0.693 44.652 45.100 0.408 0.000 0.989 16 G HN 0.536 nan 8.290 nan 0.000 0.490 17 I N 1.564 122.293 120.570 0.264 0.000 2.352 17 I HA 0.284 4.454 4.170 0.001 0.000 0.290 17 I C 0.755 176.995 176.117 0.206 0.000 1.036 17 I CA -0.091 61.323 61.300 0.189 0.000 1.336 17 I CB 0.449 38.523 38.000 0.124 0.000 1.407 17 I HN 0.549 nan 8.210 nan 0.000 0.497 18 T N 3.485 118.154 114.554 0.190 0.000 2.908 18 T HA 0.473 4.824 4.350 0.001 0.000 0.290 18 T C -0.447 174.368 174.700 0.191 0.000 1.034 18 T CA -0.987 61.227 62.100 0.190 0.000 1.010 18 T CB 2.538 71.504 68.868 0.164 0.000 1.068 18 T HN 0.514 nan 8.240 nan 0.000 0.481 19 K N 2.539 123.036 120.400 0.162 0.000 2.293 19 K HA 0.536 4.857 4.320 0.001 0.000 0.267 19 K C -1.027 175.691 176.600 0.197 0.000 1.010 19 K CA -0.791 55.589 56.287 0.155 0.000 0.875 19 K CB 0.506 33.058 32.500 0.086 0.000 1.106 19 K HN 0.637 nan 8.250 nan 0.000 0.450 20 I N 4.126 124.891 120.570 0.325 0.000 2.339 20 I HA 0.315 4.486 4.170 0.001 0.000 0.290 20 I C 0.669 176.975 176.117 0.314 0.000 0.994 20 I CA -0.086 61.394 61.300 0.300 0.000 1.191 20 I CB 1.453 39.623 38.000 0.283 0.000 1.343 20 I HN 0.926 nan 8.210 nan 0.000 0.458 25 Q N 0.336 120.113 119.800 -0.037 0.000 2.340 25 Q HA 0.440 4.781 4.340 0.001 0.000 0.268 25 Q C -1.058 174.749 176.000 -0.321 0.000 1.031 25 Q CA -0.642 55.019 55.803 -0.238 0.000 0.804 25 Q CB 1.708 30.238 28.738 -0.347 0.000 1.286 25 Q HN 0.284 nan 8.270 nan 0.000 0.448 26 N N 1.570 120.042 118.700 -0.380 0.000 2.529 26 N HA 0.466 5.207 4.740 0.001 0.000 0.278 26 N C -1.358 173.828 175.510 -0.540 0.000 1.146 26 N CA 0.082 52.970 53.050 -0.270 0.000 0.980 26 N CB 0.743 39.148 38.487 -0.136 0.000 1.124 26 N HN 0.277 nan 8.380 nan 0.000 0.458 27 F N 0.932 120.899 119.950 0.028 0.000 2.588 27 F HA 0.345 4.872 4.527 0.001 0.000 0.310 27 F C -0.482 175.333 175.800 0.024 0.000 1.082 27 F CA -1.041 56.972 58.000 0.021 0.000 0.929 27 F CB 1.094 40.100 39.000 0.010 0.000 1.254 27 F HN 0.170 nan 8.300 nan 0.000 0.455 28 L N 2.413 123.763 121.223 0.213 0.000 2.361 28 L HA 0.471 4.812 4.340 0.001 0.000 0.278 28 L C -0.251 176.686 176.870 0.111 0.000 1.113 28 L CA 0.470 55.399 54.840 0.148 0.000 0.849 28 L CB 0.361 42.494 42.059 0.123 0.000 1.155 28 L HN 0.619 nan 8.230 nan 0.000 0.452 29 T N 4.558 119.143 114.554 0.052 0.000 2.815 29 T HA 0.382 4.733 4.350 0.001 0.000 0.289 29 T C -0.378 174.217 174.700 -0.175 0.000 1.000 29 T CA -0.517 61.509 62.100 -0.124 0.000 0.958 29 T CB 1.189 69.867 68.868 -0.317 0.000 0.944 29 T HN 0.260 nan 8.240 nan 0.000 0.442 30 V N 4.551 124.423 119.914 -0.070 0.000 2.439 30 V HA 0.226 4.346 4.120 0.001 0.000 0.271 30 V C -0.134 175.913 176.094 -0.078 0.000 1.040 30 V CA -0.320 62.006 62.300 0.042 0.000 1.002 30 V CB -0.706 31.248 31.823 0.218 0.000 1.000 30 V HN 0.739 nan 8.190 nan 0.000 0.477 31 F N 3.598 123.601 119.950 0.089 0.000 2.445 31 F HA 0.328 4.856 4.527 0.002 0.000 0.359 31 F C 0.543 176.360 175.800 0.028 0.000 1.101 31 F CA -0.162 57.859 58.000 0.035 0.000 1.177 31 F CB 0.700 39.690 39.000 -0.015 0.000 1.110 31 F HN 0.431 nan 8.300 nan 0.000 0.522 32 D N 1.738 122.242 120.400 0.174 0.000 2.425 32 D HA 0.150 4.791 4.640 0.001 0.000 0.240 32 D C 0.605 176.996 176.300 0.152 0.000 1.080 32 D CA -0.374 53.729 54.000 0.171 0.000 0.836 32 D CB 1.517 42.470 40.800 0.256 0.000 1.125 32 D HN 0.451 nan 8.370 nan 0.000 0.525 33 S N 1.300 117.093 115.700 0.155 0.000 2.522 33 S HA -0.101 4.370 4.470 0.001 0.000 0.227 33 S C 1.596 176.406 174.600 0.351 0.000 0.986 33 S CA 0.991 59.350 58.200 0.266 0.000 0.929 33 S CB -0.270 63.064 63.200 0.223 0.000 0.769 33 S HN 0.559 nan 8.310 nan 0.000 0.529 34 T N -1.417 113.289 114.554 0.254 0.000 3.039 34 T HA 0.208 4.559 4.350 0.001 0.000 0.250 34 T C 0.965 175.752 174.700 0.145 0.000 1.052 34 T CA 0.357 62.594 62.100 0.229 0.000 1.125 34 T CB -0.342 68.683 68.868 0.262 0.000 0.908 34 T HN 0.271 nan 8.240 nan 0.000 0.473 35 S N -0.661 115.110 115.700 0.119 0.000 2.617 35 S HA 0.358 4.829 4.470 0.001 0.000 0.269 35 S C 0.988 175.588 174.600 -0.001 0.000 1.292 35 S CA -0.585 57.638 58.200 0.039 0.000 1.010 35 S CB 1.020 64.223 63.200 0.005 0.000 0.944 35 S HN 0.489 nan 8.310 nan 0.000 0.536 36 c N 3.968 122.541 118.600 -0.046 0.000 3.019 36 c HA 0.430 5.001 4.570 0.001 0.000 0.295 36 c C 0.324 174.354 174.090 -0.100 0.000 1.256 36 c CA -0.318 55.965 56.329 -0.076 0.000 1.706 36 c CB -1.705 40.756 42.510 -0.081 0.000 2.153 36 c HN 0.878 nan 8.230 nan 0.000 0.618 37 N N -0.291 118.345 118.700 -0.107 0.000 2.571 37 N HA 0.465 5.206 4.740 0.001 0.000 0.273 37 N C -1.599 173.820 175.510 -0.152 0.000 1.340 37 N CA -0.457 52.515 53.050 -0.130 0.000 0.789 37 N CB 1.628 40.040 38.487 -0.126 0.000 1.514 37 N HN -0.080 nan 8.380 nan 0.000 0.499 38 V N 1.014 120.825 119.914 -0.171 0.000 2.406 38 V HA 0.313 4.434 4.120 0.001 0.000 0.272 38 V C -0.142 175.819 176.094 -0.221 0.000 1.043 38 V CA -0.533 61.647 62.300 -0.200 0.000 0.915 38 V CB 1.042 32.740 31.823 -0.207 0.000 0.988 38 V HN 0.428 nan 8.190 nan 0.000 0.466 39 V N 5.873 125.643 119.914 -0.239 0.000 2.443 39 V HA 0.542 4.663 4.120 0.001 0.000 0.293 39 V C -0.302 175.625 176.094 -0.277 0.000 1.021 39 V CA -0.529 61.625 62.300 -0.243 0.000 0.848 39 V CB 1.853 33.540 31.823 -0.228 0.000 0.998 39 V HN 0.618 nan 8.190 nan 0.000 0.424 40 V N 4.370 124.103 119.914 -0.302 0.000 2.914 40 V HA 0.930 5.051 4.120 0.001 0.000 0.314 40 V C 0.228 176.190 176.094 -0.221 0.000 1.084 40 V CA -0.365 61.726 62.300 -0.348 0.000 0.963 40 V CB 2.260 33.767 31.823 -0.526 0.000 1.025 40 V HN 1.061 nan 8.190 nan 0.000 0.432 41 A N 3.925 126.658 122.820 -0.147 0.000 2.363 41 A HA 0.737 5.058 4.320 0.001 0.000 0.270 41 A C 0.349 177.944 177.584 0.017 0.000 1.121 41 A CA 0.354 52.360 52.037 -0.051 0.000 0.800 41 A CB 0.655 19.648 19.000 -0.012 0.000 1.052 41 A HN 1.485 nan 8.150 nan 0.000 0.493 42 S N 1.518 117.235 115.700 0.028 0.000 2.730 42 S HA 0.267 4.738 4.470 0.001 0.000 0.284 42 S C 0.692 175.340 174.600 0.079 0.000 1.153 42 S CA -0.503 57.749 58.200 0.085 0.000 0.995 42 S CB 0.817 64.062 63.200 0.075 0.000 1.058 42 S HN 0.632 nan 8.310 nan 0.000 0.552 43 Q N 0.536 120.390 119.800 0.089 0.000 2.170 43 Q HA -0.082 4.259 4.340 0.001 0.000 0.203 43 Q C 1.283 177.310 176.000 0.046 0.000 0.976 43 Q CA 1.591 57.432 55.803 0.063 0.000 0.858 43 Q CB -0.524 28.249 28.738 0.057 0.000 0.907 43 Q HN 0.791 nan 8.270 nan 0.000 0.433 44 E N -0.390 119.838 120.200 0.047 0.000 2.502 44 E HA 0.004 4.355 4.350 0.001 0.000 0.194 44 E C 0.137 176.751 176.600 0.023 0.000 1.062 44 E CA -0.164 56.256 56.400 0.033 0.000 0.867 44 E CB -0.040 29.680 29.700 0.034 0.000 0.888 44 E HN 0.162 nan 8.360 nan 0.000 0.510 45 c N 1.609 120.223 118.600 0.023 0.000 2.627 45 c HA 0.360 4.931 4.570 0.001 0.000 0.404 45 c C 0.387 174.484 174.090 0.011 0.000 1.340 45 c CA -0.735 55.602 56.329 0.012 0.000 1.758 45 c CB -1.346 41.169 42.510 0.010 0.000 2.501 45 c HN 0.205 nan 8.230 nan 0.000 0.588 46 V N 5.039 124.956 119.914 0.005 0.000 2.864 46 V HA 1.032 5.153 4.120 0.001 0.000 0.314 46 V C 0.462 176.556 176.094 0.000 0.000 1.073 46 V CA 0.298 62.600 62.300 0.004 0.000 0.956 46 V CB 0.751 32.576 31.823 0.004 0.000 1.023 46 V HN 2.029 nan 8.190 nan 0.000 0.435 47 G N 0.740 109.541 108.800 0.002 0.000 2.888 47 G HA2 0.368 4.328 3.960 0.001 0.000 0.441 47 G HA3 0.368 4.328 3.960 0.001 0.000 0.441 47 G C 0.834 175.733 174.900 -0.001 0.000 1.461 47 G CA 0.241 45.341 45.100 -0.000 0.000 0.897 47 G HN 3.022 nan 8.290 nan 0.000 0.547 48 G N -0.433 108.366 108.800 -0.002 0.000 2.561 48 G HA2 0.108 4.069 3.960 0.001 0.000 0.289 48 G HA3 0.108 4.069 3.960 0.001 0.000 0.289 48 G C 1.792 176.695 174.900 0.004 0.000 1.169 48 G CA 2.570 47.669 45.100 -0.003 0.000 0.980 48 G HN 2.566 nan 8.290 nan 0.000 0.550 49 A N -0.872 121.949 122.820 0.002 0.000 2.015 49 A HA 0.226 4.547 4.320 0.001 0.000 0.219 49 A C 1.735 179.328 177.584 0.016 0.000 1.163 49 A CA 1.920 53.965 52.037 0.012 0.000 0.646 49 A CB -0.580 18.424 19.000 0.008 0.000 0.806 49 A HN 1.435 nan 8.150 nan 0.000 0.448 50 c N 1.971 120.577 118.600 0.010 0.000 2.428 50 c HA 0.316 4.887 4.570 0.001 0.000 0.362 50 c C -0.418 173.682 174.090 0.017 0.000 1.114 50 c CA -0.381 55.957 56.329 0.015 0.000 1.473 50 c CB -0.664 41.853 42.510 0.011 0.000 2.003 50 c HN 0.580 nan 8.230 nan 0.000 0.526 51 P HA 0.106 nan 4.420 nan 0.000 0.268 51 P C 0.578 177.894 177.300 0.027 0.000 1.248 51 P CA 0.642 63.756 63.100 0.024 0.000 0.851 51 P CB 0.398 32.110 31.700 0.020 0.000 1.238 52 N N 0.100 118.819 118.700 0.032 0.000 2.236 52 N HA 0.092 4.833 4.740 0.001 0.000 0.196 52 N C 0.398 175.937 175.510 0.048 0.000 1.114 52 N CA -0.184 52.887 53.050 0.035 0.000 0.859 52 N CB 0.310 38.817 38.487 0.033 0.000 0.982 52 N HN 0.163 nan 8.380 nan 0.000 0.493 53 L N 2.479 123.735 121.223 0.055 0.000 2.462 53 L HA 0.040 4.381 4.340 0.001 0.000 0.272 53 L C 0.138 177.066 176.870 0.097 0.000 1.166 53 L CA 0.171 55.057 54.840 0.076 0.000 0.880 53 L CB 0.463 42.560 42.059 0.063 0.000 1.142 53 L HN -0.018 nan 8.230 nan 0.000 0.473 54 Q N 4.476 124.366 119.800 0.149 0.000 2.288 54 Q HA 0.216 4.557 4.340 0.001 0.000 0.258 54 Q C -0.439 175.753 176.000 0.320 0.000 0.957 54 Q CA -0.195 55.731 55.803 0.205 0.000 0.919 54 Q CB 1.319 30.174 28.738 0.196 0.000 1.185 54 Q HN 0.524 nan 8.270 nan 0.000 0.408 55 K N 1.194 121.746 120.400 0.253 0.000 2.168 55 K HA 0.322 4.643 4.320 0.001 0.000 0.239 55 K C -0.812 175.998 176.600 0.351 0.000 0.999 55 K CA -0.676 55.756 56.287 0.240 0.000 0.900 55 K CB 0.817 33.397 32.500 0.133 0.000 1.111 55 K HN 0.420 nan 8.250 nan 0.000 0.452 56 Y N 0.781 121.163 120.300 0.137 0.000 2.319 56 Y HA 0.045 4.596 4.550 0.001 0.000 0.328 56 Y C 0.641 176.597 175.900 0.093 0.000 1.133 56 Y CA 0.568 58.755 58.100 0.145 0.000 1.265 56 Y CB 0.923 39.386 38.460 0.004 0.000 1.218 56 Y HN 0.690 nan 8.280 nan 0.000 0.508 57 E N 2.851 122.760 120.200 -0.484 0.000 2.372 57 E HA 0.046 4.397 4.350 0.001 0.000 0.201 57 E C -0.148 176.236 176.600 -0.360 0.000 0.938 57 E CA -0.110 56.102 56.400 -0.312 0.000 0.944 57 E CB 0.346 29.933 29.700 -0.188 0.000 0.937 57 E HN 0.539 nan 8.360 nan 0.000 0.495 58 K N 1.735 121.744 120.400 -0.651 0.000 2.473 58 K HA -0.061 4.260 4.320 0.001 0.000 0.277 58 K C 0.940 177.483 176.600 -0.095 0.000 1.052 58 K CA -0.059 56.047 56.287 -0.303 0.000 1.114 58 K CB 0.514 32.882 32.500 -0.221 0.000 0.869 58 K HN 0.144 nan 8.250 nan 0.000 0.481 59 L N 3.069 124.265 121.223 -0.045 0.000 2.313 59 L HA -0.080 4.261 4.340 0.001 0.000 0.214 59 L C 0.689 177.588 176.870 0.048 0.000 1.119 59 L CA 1.098 55.942 54.840 0.008 0.000 0.809 59 L CB -0.049 42.010 42.059 -0.001 0.000 0.933 59 L HN 0.440 nan 8.230 nan 0.000 0.449 60 K N 0.652 121.079 120.400 0.044 0.000 2.606 60 K HA 0.329 4.650 4.320 0.001 0.000 0.196 60 K C -2.280 174.364 176.600 0.073 0.000 1.048 60 K CA -1.457 54.873 56.287 0.071 0.000 1.017 60 K CB 1.275 33.805 32.500 0.050 0.000 1.413 60 K HN -0.064 nan 8.250 nan 0.000 0.568 66 Y N 3.884 124.181 120.300 -0.006 0.000 2.359 66 Y HA 0.212 4.764 4.550 0.002 0.000 0.334 66 Y C 1.157 177.042 175.900 -0.025 0.000 1.058 66 Y CA -0.046 58.042 58.100 -0.020 0.000 1.244 66 Y CB 0.655 39.107 38.460 -0.014 0.000 1.187 66 Y HN 0.450 nan 8.280 nan 0.000 0.510 67 I N -0.568 120.065 120.570 0.104 0.000 3.283 67 I HA 0.375 4.546 4.170 0.001 0.000 0.342 67 I C -0.673 175.469 176.117 0.042 0.000 1.510 67 I CA -0.299 61.028 61.300 0.044 0.000 1.006 67 I CB 0.509 38.502 38.000 -0.012 0.000 1.596 67 I HN 0.313 nan 8.210 nan 0.000 0.509 68 D N 2.224 122.626 120.400 0.003 0.000 2.438 68 D HA 0.536 5.177 4.640 0.001 0.000 0.257 68 D C 0.772 177.060 176.300 -0.020 0.000 1.148 68 D CA 0.824 54.816 54.000 -0.014 0.000 0.902 68 D CB 1.060 41.851 40.800 -0.015 0.000 1.062 68 D HN 0.638 nan 8.370 nan 0.000 0.518 69 G N 3.555 112.336 108.800 -0.031 0.000 2.539 69 G HA2 -0.266 3.694 3.960 0.001 0.000 0.256 69 G HA3 -0.266 3.694 3.960 0.001 0.000 0.256 69 G C -0.074 174.816 174.900 -0.017 0.000 1.233 69 G CA -0.588 44.490 45.100 -0.035 0.000 0.936 69 G HN 0.562 nan 8.290 nan 0.000 0.571 70 N N 0.358 119.046 118.700 -0.020 0.000 2.524 70 N HA 0.554 5.295 4.740 0.001 0.000 0.283 70 N C 0.390 175.887 175.510 -0.021 0.000 1.142 70 N CA 0.402 53.441 53.050 -0.018 0.000 0.984 70 N CB 1.584 40.058 38.487 -0.022 0.000 1.155 70 N HN 1.352 nan 8.380 nan 0.000 0.467 71 V N -0.763 119.135 119.914 -0.027 0.000 2.815 71 V HA 0.554 4.675 4.120 0.001 0.000 0.314 71 V C -0.391 175.678 176.094 -0.042 0.000 1.064 71 V CA -0.936 61.343 62.300 -0.035 0.000 0.952 71 V CB 1.877 33.674 31.823 -0.042 0.000 1.020 71 V HN 0.573 nan 8.190 nan 0.000 0.439 72 Q N 2.010 121.784 119.800 -0.042 0.000 2.333 72 Q HA 0.711 5.052 4.340 0.001 0.000 0.265 72 Q C -0.764 175.204 176.000 -0.054 0.000 0.989 72 Q CA -0.635 55.140 55.803 -0.046 0.000 0.842 72 Q CB 1.947 30.663 28.738 -0.038 0.000 1.262 72 Q HN 1.153 nan 8.270 nan 0.000 0.451 73 V N 0.647 120.520 119.914 -0.068 0.000 2.994 73 V HA 0.724 4.845 4.120 0.001 0.000 0.318 73 V C -0.831 175.215 176.094 -0.080 0.000 1.085 73 V CA -0.945 61.309 62.300 -0.077 0.000 0.998 73 V CB 1.949 33.714 31.823 -0.098 0.000 1.063 73 V HN 0.667 nan 8.190 nan 0.000 0.447 74 K N 1.088 121.444 120.400 -0.074 0.000 2.350 74 K HA 0.450 4.771 4.320 0.001 0.000 0.241 74 K C -0.197 176.350 176.600 -0.088 0.000 0.994 74 K CA -0.869 55.378 56.287 -0.067 0.000 0.839 74 K CB 1.327 33.811 32.500 -0.027 0.000 1.244 74 K HN 0.700 nan 8.250 nan 0.000 0.443 75 F N 2.286 122.227 119.950 -0.015 0.000 2.868 75 F HA -0.353 4.175 4.527 0.001 0.000 0.228 75 F C 0.869 176.645 175.800 -0.040 0.000 1.030 75 F CA 1.919 59.904 58.000 -0.025 0.000 0.775 75 F CB -1.747 37.229 39.000 -0.040 0.000 0.682 75 F HN 0.772 nan 8.300 nan 0.000 0.742 76 D N -3.228 117.265 120.400 0.154 0.000 2.527 76 D HA -0.312 4.329 4.640 0.001 0.000 0.160 76 D C 1.525 177.832 176.300 0.012 0.000 1.646 76 D CA 2.033 56.079 54.000 0.075 0.000 1.652 76 D CB -1.195 39.585 40.800 -0.034 0.000 1.337 76 D HN 0.505 nan 8.370 nan 0.000 0.432 77 T N -0.455 114.110 114.554 0.019 0.000 2.954 77 T HA 0.359 4.710 4.350 0.001 0.000 0.252 77 T C 0.860 175.555 174.700 -0.007 0.000 0.983 77 T CA 0.900 62.991 62.100 -0.014 0.000 0.941 77 T CB 0.438 69.284 68.868 -0.038 0.000 1.141 77 T HN 0.340 nan 8.240 nan 0.000 0.500 78 G N 1.373 110.178 108.800 0.008 0.000 2.599 78 G HA2 0.517 4.478 3.960 0.001 0.000 0.264 78 G HA3 0.517 4.478 3.960 0.001 0.000 0.264 78 G C -0.556 174.284 174.900 -0.099 0.000 1.200 78 G CA 0.136 45.201 45.100 -0.057 0.000 0.896 78 G HN 0.680 nan 8.290 nan 0.000 0.536 79 S N -1.749 113.885 115.700 -0.111 0.000 2.565 79 S HA 0.815 5.286 4.470 0.001 0.000 0.269 79 S C -0.736 173.798 174.600 -0.110 0.000 1.153 79 S CA -0.246 57.892 58.200 -0.104 0.000 0.835 79 S CB 1.766 64.924 63.200 -0.069 0.000 1.122 79 S HN 2.015 nan 8.310 nan 0.000 0.462 80 A N 0.816 123.573 122.820 -0.105 0.000 2.486 80 A HA 0.814 5.135 4.320 0.001 0.000 0.300 80 A C -1.397 176.140 177.584 -0.077 0.000 1.048 80 A CA -0.807 51.172 52.037 -0.098 0.000 0.696 80 A CB 1.751 20.675 19.000 -0.127 0.000 1.278 80 A HN 1.245 nan 8.150 nan 0.000 0.405 81 V N 1.308 121.185 119.914 -0.062 0.000 2.487 81 V HA 0.881 5.002 4.120 0.001 0.000 0.298 81 V C 0.565 176.633 176.094 -0.043 0.000 1.028 81 V CA 0.542 62.813 62.300 -0.049 0.000 0.860 81 V CB 1.269 33.070 31.823 -0.038 0.000 0.991 81 V HN 1.734 nan 8.190 nan 0.000 0.427 82 G N 4.326 113.103 108.800 -0.039 0.000 2.430 82 G HA2 0.526 4.486 3.960 0.001 0.000 0.300 82 G HA3 0.526 4.486 3.960 0.001 0.000 0.300 82 G C -1.555 173.341 174.900 -0.007 0.000 1.330 82 G CA -0.984 44.102 45.100 -0.024 0.000 0.813 82 G HN 0.515 nan 8.290 nan 0.000 0.487 83 R N -1.148 119.374 120.500 0.036 0.000 2.607 83 R HA 0.614 4.955 4.340 0.001 0.000 0.261 83 R C 0.427 176.751 176.300 0.040 0.000 1.051 83 R CA -0.104 56.050 56.100 0.090 0.000 1.110 83 R CB 1.507 31.962 30.300 0.259 0.000 1.158 83 R HN 0.657 nan 8.270 nan 0.000 0.543 84 G N 1.368 110.199 108.800 0.051 0.000 2.332 84 G HA2 0.512 4.472 3.960 0.001 0.000 0.310 84 G HA3 0.512 4.472 3.960 0.001 0.000 0.310 84 G C -0.287 174.550 174.900 -0.106 0.000 1.123 84 G CA -0.517 44.558 45.100 -0.042 0.000 0.873 84 G HN 0.567 nan 8.290 nan 0.000 0.460 85 I N -1.308 119.119 120.570 -0.240 0.000 3.170 85 I HA 0.816 4.987 4.170 0.001 0.000 0.312 85 I C -0.670 175.310 176.117 -0.228 0.000 1.085 85 I CA -1.313 59.787 61.300 -0.334 0.000 0.999 85 I CB 2.771 40.461 38.000 -0.518 0.000 1.233 85 I HN 0.420 nan 8.210 nan 0.000 0.467 86 E N 1.852 121.939 120.200 -0.189 0.000 2.255 86 E HA 0.351 4.702 4.350 0.001 0.000 0.256 86 E C -1.929 174.618 176.600 -0.089 0.000 0.887 86 E CA -0.434 55.892 56.400 -0.124 0.000 0.782 86 E CB 1.354 31.006 29.700 -0.080 0.000 1.214 86 E HN 0.734 nan 8.360 nan 0.000 0.417 87 D N 1.527 121.879 120.400 -0.080 0.000 2.636 87 D HA 0.273 4.914 4.640 0.001 0.000 0.275 87 D C -0.788 175.509 176.300 -0.006 0.000 1.130 87 D CA -0.355 53.638 54.000 -0.011 0.000 1.031 87 D CB 2.105 42.937 40.800 0.053 0.000 1.451 87 D HN 0.419 nan 8.370 nan 0.000 0.505 88 S N 0.242 115.961 115.700 0.031 0.000 2.580 88 S HA 0.508 4.979 4.470 0.001 0.000 0.274 88 S C -0.333 174.295 174.600 0.045 0.000 1.329 88 S CA -0.601 57.620 58.200 0.035 0.000 1.036 88 S CB 1.040 64.270 63.200 0.050 0.000 0.919 88 S HN 0.370 nan 8.310 nan 0.000 0.515 89 L N 1.913 123.163 121.223 0.045 0.000 2.410 89 L HA 0.677 5.018 4.340 0.001 0.000 0.270 89 L C -0.858 176.090 176.870 0.131 0.000 0.983 89 L CA -0.031 54.848 54.840 0.065 0.000 0.822 89 L CB 1.920 43.976 42.059 -0.005 0.000 1.285 89 L HN 0.945 nan 8.230 nan 0.000 0.409 90 T N 6.376 121.013 114.554 0.139 0.000 2.841 90 T HA 0.646 4.996 4.350 0.001 0.000 0.285 90 T C -0.409 174.375 174.700 0.140 0.000 0.991 90 T CA -0.084 62.097 62.100 0.135 0.000 0.966 90 T CB 1.021 69.940 68.868 0.084 0.000 0.962 90 T HN 0.435 nan 8.240 nan 0.000 0.438 91 I N 3.039 123.675 120.570 0.110 0.000 2.405 91 I HA 0.235 4.405 4.170 0.001 0.000 0.280 91 I C 0.606 176.702 176.117 -0.035 0.000 1.027 91 I CA -0.815 60.537 61.300 0.087 0.000 1.161 91 I CB 1.342 39.430 38.000 0.146 0.000 1.300 91 I HN 0.860 nan 8.210 nan 0.000 0.463 92 S N 5.827 121.532 115.700 0.009 0.000 3.523 92 S HA -0.308 4.163 4.470 0.001 0.000 0.218 92 S C 0.847 175.380 174.600 -0.111 0.000 0.645 92 S CA 1.288 59.471 58.200 -0.028 0.000 1.390 92 S CB -0.799 62.402 63.200 0.001 0.000 1.199 92 S HN 1.134 nan 8.310 nan 0.000 0.375 93 Q N -1.052 118.685 119.800 -0.105 0.000 2.676 93 Q HA -0.234 4.107 4.340 0.001 0.000 0.154 93 Q C -0.747 175.149 176.000 -0.175 0.000 0.594 93 Q CA 1.361 57.086 55.803 -0.131 0.000 1.222 93 Q CB -1.993 26.628 28.738 -0.195 0.000 1.001 93 Q HN 0.750 nan 8.270 nan 0.000 1.091 94 L N 2.178 123.207 121.223 -0.324 0.000 2.290 94 L HA 0.680 5.021 4.340 0.001 0.000 0.284 94 L C 0.016 176.735 176.870 -0.251 0.000 1.078 94 L CA 0.393 54.903 54.840 -0.550 0.000 0.815 94 L CB 1.641 42.881 42.059 -1.365 0.000 1.162 94 L HN 0.263 nan 8.230 nan 0.000 0.435 95 T N 1.385 115.934 114.554 -0.008 0.000 3.041 95 T HA 0.379 4.730 4.350 0.001 0.000 0.321 95 T C -0.960 173.881 174.700 0.235 0.000 1.184 95 T CA -0.331 61.876 62.100 0.179 0.000 1.050 95 T CB 1.779 70.698 68.868 0.085 0.000 1.159 95 T HN 0.601 nan 8.240 nan 0.000 0.469 96 T N 2.231 116.910 114.554 0.209 0.000 2.861 96 T HA 0.531 4.882 4.350 0.001 0.000 0.287 96 T C 1.217 175.949 174.700 0.052 0.000 1.003 96 T CA -0.388 61.778 62.100 0.109 0.000 0.977 96 T CB 1.298 70.184 68.868 0.031 0.000 0.996 96 T HN 0.544 nan 8.240 nan 0.000 0.448 97 S N 3.158 118.879 115.700 0.036 0.000 2.355 97 S HA 0.009 4.480 4.470 0.001 0.000 0.222 97 S C 0.667 175.268 174.600 0.002 0.000 1.031 97 S CA 0.911 59.124 58.200 0.022 0.000 0.993 97 S CB -0.078 63.134 63.200 0.020 0.000 0.859 97 S HN 0.767 nan 8.310 nan 0.000 0.453 98 Q N 1.261 121.053 119.800 -0.013 0.000 2.508 98 Q HA 0.458 4.799 4.340 0.001 0.000 0.247 98 Q C -1.083 174.881 176.000 -0.061 0.000 1.047 98 Q CA -0.269 55.514 55.803 -0.032 0.000 0.783 98 Q CB 1.282 30.004 28.738 -0.026 0.000 1.172 98 Q HN 0.112 nan 8.270 nan 0.000 0.515 99 Q N 2.159 121.913 119.800 -0.076 0.000 2.327 99 Q HA 0.214 4.555 4.340 0.001 0.000 0.270 99 Q C -1.496 174.428 176.000 -0.127 0.000 1.022 99 Q CA -0.520 55.215 55.803 -0.113 0.000 0.773 99 Q CB 1.113 29.776 28.738 -0.125 0.000 1.251 99 Q HN 0.370 nan 8.270 nan 0.000 0.457 100 D N 4.149 124.471 120.400 -0.130 0.000 2.401 100 D HA 0.313 4.954 4.640 0.001 0.000 0.254 100 D C -0.383 175.818 176.300 -0.166 0.000 1.192 100 D CA 0.544 54.462 54.000 -0.136 0.000 0.885 100 D CB 0.524 41.254 40.800 -0.116 0.000 1.147 100 D HN 0.488 nan 8.370 nan 0.000 0.478 101 I N 1.527 121.979 120.570 -0.196 0.000 2.647 101 I HA 0.217 4.388 4.170 0.001 0.000 0.295 101 I C -0.637 175.341 176.117 -0.232 0.000 1.078 101 I CA -1.331 59.827 61.300 -0.237 0.000 1.048 101 I CB 2.265 40.077 38.000 -0.313 0.000 1.239 101 I HN 0.069 nan 8.210 nan 0.000 0.421 102 V N 6.074 125.860 119.914 -0.215 0.000 2.356 102 V HA 0.132 4.253 4.120 0.001 0.000 0.258 102 V C 0.018 175.986 176.094 -0.210 0.000 1.065 102 V CA -0.434 61.757 62.300 -0.181 0.000 0.935 102 V CB 0.918 32.651 31.823 -0.149 0.000 1.061 102 V HN 0.377 nan 8.190 nan 0.000 0.484 103 L N 6.290 127.390 121.223 -0.206 0.000 2.515 103 L HA 0.459 4.800 4.340 0.001 0.000 0.281 103 L C 0.813 177.624 176.870 -0.097 0.000 1.131 103 L CA 0.370 55.094 54.840 -0.193 0.000 0.905 103 L CB 0.125 42.070 42.059 -0.190 0.000 1.246 103 L HN 0.693 nan 8.230 nan 0.000 0.463 104 A N 3.863 126.619 122.820 -0.106 0.000 2.366 104 A HA 0.318 4.639 4.320 0.001 0.000 0.272 104 A C 0.627 178.188 177.584 -0.038 0.000 1.135 104 A CA -0.385 51.607 52.037 -0.076 0.000 0.804 104 A CB 0.120 19.061 19.000 -0.099 0.000 1.064 104 A HN 0.793 nan 8.150 nan 0.000 0.499 105 D N 1.285 121.670 120.400 -0.025 0.000 2.380 105 D HA 0.056 4.697 4.640 0.001 0.000 0.212 105 D C -0.084 176.207 176.300 -0.016 0.000 1.021 105 D CA 0.860 54.854 54.000 -0.009 0.000 0.884 105 D CB 0.613 41.414 40.800 0.001 0.000 1.001 105 D HN 0.765 nan 8.370 nan 0.000 0.506 106 E N 0.535 120.718 120.200 -0.028 0.000 2.199 106 E HA 0.557 4.908 4.350 0.001 0.000 0.269 106 E C -0.965 175.608 176.600 -0.047 0.000 0.899 106 E CA -0.612 55.769 56.400 -0.031 0.000 0.772 106 E CB 2.731 32.413 29.700 -0.030 0.000 1.155 106 E HN -0.109 nan 8.360 nan 0.000 0.408 110 Q N 0.919 120.723 119.800 0.007 0.000 2.364 110 Q HA -0.144 4.196 4.340 0.001 0.000 0.209 110 Q C 0.840 176.878 176.000 0.062 0.000 0.977 110 Q CA 1.634 57.453 55.803 0.027 0.000 0.885 110 Q CB -0.376 28.375 28.738 0.023 0.000 0.941 110 Q HN 0.644 nan 8.270 nan 0.000 0.464 111 E N 1.273 121.528 120.200 0.090 0.000 2.108 111 E HA -0.216 4.135 4.350 0.001 0.000 0.203 111 E C 2.018 178.787 176.600 0.282 0.000 1.022 111 E CA 2.005 58.527 56.400 0.204 0.000 0.823 111 E CB -0.382 29.521 29.700 0.338 0.000 0.744 111 E HN 0.262 nan 8.360 nan 0.000 0.456 112 V N 0.247 120.289 119.914 0.214 0.000 2.332 112 V HA -0.330 3.791 4.120 0.001 0.000 0.248 112 V C 2.459 178.640 176.094 0.146 0.000 1.055 112 V CA 1.802 64.228 62.300 0.210 0.000 1.038 112 V CB -0.648 31.201 31.823 0.044 0.000 0.651 112 V HN 0.582 nan 8.190 nan 0.000 0.450 113 C N -0.471 118.886 119.300 0.095 0.000 2.450 113 C HA -0.028 4.433 4.460 0.001 0.000 0.279 113 C C 2.513 177.547 174.990 0.072 0.000 1.335 113 C CA 0.641 59.702 59.018 0.073 0.000 1.749 113 C CB -0.946 26.825 27.740 0.052 0.000 1.963 113 C HN 0.532 nan 8.230 nan 0.000 0.501 114 I N 0.900 121.516 120.570 0.076 0.000 2.493 114 I HA -0.052 4.119 4.170 0.001 0.000 0.254 114 I C 2.042 178.191 176.117 0.053 0.000 1.160 114 I CA 1.486 62.821 61.300 0.059 0.000 1.445 114 I CB -0.133 37.899 38.000 0.053 0.000 1.086 114 I HN 0.343 nan 8.210 nan 0.000 0.433 115 L N -0.668 120.593 121.223 0.063 0.000 2.591 115 L HA 0.100 4.441 4.340 0.001 0.000 0.228 115 L C 0.921 177.829 176.870 0.064 0.000 1.133 115 L CA 0.066 54.932 54.840 0.043 0.000 0.880 115 L CB -0.386 41.677 42.059 0.006 0.000 1.033 115 L HN 0.093 nan 8.230 nan 0.000 0.450 116 S N 0.158 115.900 115.700 0.071 0.000 3.682 116 S HA -0.167 4.304 4.470 0.001 0.000 0.354 116 S C 0.344 174.994 174.600 0.084 0.000 1.034 116 S CA 0.519 58.763 58.200 0.072 0.000 1.084 116 S CB -1.029 62.210 63.200 0.065 0.000 0.903 116 S HN 0.599 nan 8.310 nan 0.000 0.470 117 A N 0.023 122.901 122.820 0.096 0.000 2.309 117 A HA 0.784 5.105 4.320 0.001 0.000 0.317 117 A C 0.650 178.294 177.584 0.099 0.000 1.134 117 A CA -0.529 51.570 52.037 0.104 0.000 0.866 117 A CB 0.841 19.911 19.000 0.117 0.000 1.329 117 A HN 0.213 nan 8.150 nan 0.000 0.477 118 D N -1.125 119.340 120.400 0.108 0.000 2.463 118 D HA 0.224 4.865 4.640 0.001 0.000 0.237 118 D C -0.067 176.235 176.300 0.003 0.000 1.013 118 D CA 1.085 55.153 54.000 0.113 0.000 0.910 118 D CB 0.745 41.715 40.800 0.284 0.000 1.080 118 D HN 0.193 nan 8.370 nan 0.000 0.498 119 V N 1.143 121.036 119.914 -0.034 0.000 2.962 119 V HA 0.356 4.477 4.120 0.001 0.000 0.313 119 V C -0.475 175.534 176.094 -0.142 0.000 1.099 119 V CA -0.854 61.348 62.300 -0.163 0.000 0.971 119 V CB 3.145 34.806 31.823 -0.270 0.000 1.028 119 V HN -0.237 nan 8.190 nan 0.000 0.430 120 V N 3.740 123.535 119.914 -0.198 0.000 2.357 120 V HA 0.439 4.560 4.120 0.001 0.000 0.284 120 V C -0.312 175.647 176.094 -0.226 0.000 1.018 120 V CA -0.582 61.604 62.300 -0.190 0.000 0.841 120 V CB 1.668 33.321 31.823 -0.284 0.000 0.991 120 V HN 0.565 nan 8.190 nan 0.000 0.437 121 V N 4.391 124.143 119.914 -0.271 0.000 2.328 121 V HA 0.527 4.648 4.120 0.001 0.000 0.278 121 V C 0.943 176.968 176.094 -0.114 0.000 1.021 121 V CA -0.333 61.818 62.300 -0.248 0.000 0.838 121 V CB 1.575 33.170 31.823 -0.379 0.000 0.999 121 V HN 0.952 nan 8.190 nan 0.000 0.447 122 G N 5.040 113.789 108.800 -0.083 0.000 2.360 122 G HA2 0.418 4.379 3.960 0.001 0.000 0.279 122 G HA3 0.418 4.379 3.960 0.001 0.000 0.279 122 G C 0.489 175.387 174.900 -0.003 0.000 1.189 122 G CA -0.337 44.748 45.100 -0.025 0.000 0.941 122 G HN 0.945 nan 8.290 nan 0.000 0.445 123 I N 0.960 121.560 120.570 0.049 0.000 3.914 123 I HA 0.501 4.672 4.170 0.001 0.000 0.333 123 I C 1.243 177.525 176.117 0.274 0.000 1.449 123 I CA -0.706 60.602 61.300 0.014 0.000 1.135 123 I CB 0.167 38.006 38.000 -0.268 0.000 1.073 123 I HN 0.361 nan 8.210 nan 0.000 0.401 124 A N 1.495 124.430 122.820 0.193 0.000 2.475 124 A HA 0.588 4.909 4.320 0.001 0.000 0.239 124 A C 1.373 178.818 177.584 -0.231 0.000 1.087 124 A CA 0.520 52.617 52.037 0.100 0.000 0.779 124 A CB 0.085 19.073 19.000 -0.021 0.000 1.036 124 A HN 0.598 nan 8.150 nan 0.000 0.506 125 A N 0.496 122.746 122.820 -0.950 0.000 2.974 125 A HA 0.356 4.677 4.320 0.001 0.000 0.295 125 A C 2.182 179.291 177.584 -0.791 0.000 1.068 125 A CA 1.296 52.627 52.037 -1.177 0.000 1.333 125 A CB -1.544 16.774 19.000 -1.137 0.000 1.196 125 A HN 2.689 nan 8.150 nan 0.000 0.597 126 G N -1.917 106.488 108.800 -0.658 0.000 2.332 126 G HA2 -0.376 3.585 3.960 0.001 0.000 0.302 126 G HA3 -0.376 3.585 3.960 0.001 0.000 0.302 126 G C 0.828 175.637 174.900 -0.151 0.000 1.005 126 G CA 1.595 46.581 45.100 -0.189 0.000 0.713 126 G HN 2.014 nan 8.290 nan 0.000 0.526 127 c N -1.203 117.264 118.600 -0.221 0.000 2.689 127 c HA 0.565 5.136 4.570 0.001 0.000 0.409 127 c C -1.342 172.683 174.090 -0.109 0.000 1.293 127 c CA -2.270 53.968 56.329 -0.152 0.000 2.136 127 c CB 0.612 43.023 42.510 -0.165 0.000 2.719 127 c HN 0.305 nan 8.230 nan 0.000 0.644 128 P HA 0.133 nan 4.420 nan 0.000 0.267 128 P C -0.199 177.061 177.300 -0.067 0.000 1.328 128 P CA 0.531 63.596 63.100 -0.059 0.000 0.990 128 P CB -0.142 31.534 31.700 -0.041 0.000 1.168 129 N N 2.339 120.993 118.700 -0.076 0.000 2.483 129 N HA 0.076 4.816 4.740 0.001 0.000 0.264 129 N C 1.279 176.749 175.510 -0.067 0.000 1.197 129 N CA 0.086 53.087 53.050 -0.081 0.000 0.927 129 N CB 1.094 39.527 38.487 -0.089 0.000 1.065 129 N HN 0.223 nan 8.380 nan 0.000 0.461 130 A N 4.289 127.067 122.820 -0.070 0.000 1.929 130 A HA -0.005 4.316 4.320 0.001 0.000 0.216 130 A C 1.834 179.384 177.584 -0.056 0.000 1.176 130 A CA 0.974 52.974 52.037 -0.061 0.000 0.628 130 A CB -0.136 18.824 19.000 -0.067 0.000 0.816 130 A HN 0.720 nan 8.150 nan 0.000 0.444 131 L N -1.568 119.616 121.223 -0.065 0.000 2.607 131 L HA 0.166 4.507 4.340 0.001 0.000 0.228 131 L C 0.088 176.925 176.870 -0.054 0.000 1.123 131 L CA -0.045 54.760 54.840 -0.058 0.000 0.890 131 L CB -0.102 41.914 42.059 -0.071 0.000 1.103 131 L HN 0.268 nan 8.230 nan 0.000 0.468 132 K N 0.641 121.007 120.400 -0.057 0.000 3.071 132 K HA -0.171 4.150 4.320 0.001 0.000 0.265 132 K C 0.580 177.147 176.600 -0.055 0.000 1.060 132 K CA 0.414 56.670 56.287 -0.051 0.000 0.767 132 K CB -1.821 30.656 32.500 -0.038 0.000 1.241 132 K HN 0.573 nan 8.250 nan 0.000 0.486 133 G N 0.474 109.232 108.800 -0.070 0.000 2.990 133 G HA2 0.473 4.434 3.960 0.001 0.000 0.208 133 G HA3 0.473 4.434 3.960 0.001 0.000 0.208 133 G C -0.748 174.097 174.900 -0.092 0.000 1.334 133 G CA -0.749 44.306 45.100 -0.075 0.000 1.024 133 G HN 0.033 nan 8.290 nan 0.000 0.574 134 K N 0.575 120.913 120.400 -0.103 0.000 2.123 134 K HA 0.420 4.740 4.320 0.001 0.000 0.259 134 K C 0.212 176.717 176.600 -0.159 0.000 0.960 134 K CA -0.360 55.852 56.287 -0.126 0.000 0.872 134 K CB 1.508 33.941 32.500 -0.112 0.000 1.079 134 K HN 0.645 nan 8.250 nan 0.000 0.440 135 T N -1.679 112.767 114.554 -0.180 0.000 2.802 135 T HA 0.004 4.355 4.350 0.001 0.000 0.305 135 T C 1.683 176.232 174.700 -0.252 0.000 1.053 135 T CA -0.827 61.155 62.100 -0.196 0.000 1.058 135 T CB 0.537 69.292 68.868 -0.189 0.000 0.988 135 T HN 0.239 nan 8.240 nan 0.000 0.539 136 V N 1.648 121.386 119.914 -0.293 0.000 2.287 136 V HA -0.153 3.968 4.120 0.001 0.000 0.248 136 V C 2.598 178.284 176.094 -0.679 0.000 1.053 136 V CA 1.552 63.536 62.300 -0.528 0.000 1.027 136 V CB -1.176 30.388 31.823 -0.431 0.000 0.646 136 V HN 0.794 nan 8.190 nan 0.000 0.447 137 L N 0.365 121.416 121.223 -0.287 0.000 1.990 137 L HA -0.247 4.094 4.340 0.001 0.000 0.213 137 L C 2.588 179.433 176.870 -0.041 0.000 1.072 137 L CA 2.379 57.197 54.840 -0.036 0.000 0.755 137 L CB -0.801 41.320 42.059 0.103 0.000 0.889 137 L HN 0.472 nan 8.230 nan 0.000 0.432 138 E N -0.420 119.708 120.200 -0.120 0.000 2.110 138 E HA -0.227 4.124 4.350 0.001 0.000 0.193 138 E C 1.854 178.414 176.600 -0.066 0.000 0.988 138 E CA 1.206 57.553 56.400 -0.088 0.000 0.804 138 E CB -0.008 29.607 29.700 -0.141 0.000 0.745 138 E HN 0.552 nan 8.360 nan 0.000 0.458 139 N N 0.199 118.798 118.700 -0.169 0.000 2.142 139 N HA -0.116 4.625 4.740 0.001 0.000 0.186 139 N C 1.576 177.086 175.510 0.000 0.000 1.023 139 N CA 0.892 53.859 53.050 -0.139 0.000 0.852 139 N CB -0.302 38.032 38.487 -0.255 0.000 0.998 139 N HN 0.085 nan 8.380 nan 0.000 0.424 140 F N 1.133 121.067 119.950 -0.026 0.000 2.126 140 F HA -0.094 4.435 4.527 0.003 0.000 0.299 140 F C 2.441 178.259 175.800 0.031 0.000 1.096 140 F CA 0.384 58.372 58.000 -0.019 0.000 1.255 140 F CB -1.148 37.808 39.000 -0.073 0.000 0.997 140 F HN -0.169 nan 8.300 nan 0.000 0.479 141 V N -0.385 119.674 119.914 0.241 0.000 2.358 141 V HA -0.229 3.892 4.120 0.001 0.000 0.246 141 V C 2.404 178.579 176.094 0.134 0.000 1.047 141 V CA 1.901 64.313 62.300 0.187 0.000 1.035 141 V CB -0.495 31.442 31.823 0.189 0.000 0.658 141 V HN 0.305 nan 8.190 nan 0.000 0.452 142 E N -0.011 120.249 120.200 0.101 0.000 2.152 142 E HA -0.196 4.155 4.350 0.001 0.000 0.192 142 E C 2.003 178.645 176.600 0.070 0.000 0.983 142 E CA 0.911 57.354 56.400 0.073 0.000 0.818 142 E CB 0.047 29.773 29.700 0.043 0.000 0.758 142 E HN 0.668 nan 8.360 nan 0.000 0.467 143 E N 0.343 120.596 120.200 0.087 0.000 2.511 143 E HA -0.067 4.284 4.350 0.001 0.000 0.196 143 E C 0.070 176.713 176.600 0.071 0.000 1.066 143 E CA -0.137 56.310 56.400 0.080 0.000 0.871 143 E CB 0.114 29.876 29.700 0.102 0.000 0.863 143 E HN 0.105 nan 8.360 nan 0.000 0.520 144 N N -0.237 118.512 118.700 0.082 0.000 2.815 144 N HA -0.182 4.559 4.740 0.001 0.000 0.248 144 N C 0.023 175.559 175.510 0.043 0.000 1.110 144 N CA 0.355 53.442 53.050 0.062 0.000 0.699 144 N CB -1.320 37.188 38.487 0.036 0.000 1.040 144 N HN 0.218 nan 8.380 nan 0.000 0.555 145 L N -0.892 120.379 121.223 0.081 0.000 2.357 145 L HA 0.328 4.669 4.340 0.001 0.000 0.211 145 L C 1.396 178.343 176.870 0.127 0.000 1.075 145 L CA 0.724 55.607 54.840 0.071 0.000 0.830 145 L CB -0.010 42.103 42.059 0.090 0.000 0.996 145 L HN 0.355 nan 8.230 nan 0.000 0.467 149 P HA 0.322 nan 4.420 nan 0.000 0.238 149 P C -0.669 176.895 177.300 0.440 0.000 1.729 149 P CA 0.570 63.906 63.100 0.393 0.000 1.055 149 P CB 0.009 31.987 31.700 0.462 0.000 1.980 150 V N 3.372 123.531 119.914 0.408 0.000 3.036 150 V HA 0.713 4.833 4.120 0.001 0.000 0.288 150 V C -1.815 174.491 176.094 0.354 0.000 1.407 150 V CA -0.959 61.543 62.300 0.337 0.000 0.983 150 V CB 1.455 33.397 31.823 0.199 0.000 1.128 150 V HN 0.162 nan 8.190 nan 0.000 0.439 151 F N 3.375 123.376 119.950 0.084 0.000 2.629 151 F HA 0.996 5.523 4.527 0.000 0.000 0.316 151 F C -0.477 175.261 175.800 -0.104 0.000 1.081 151 F CA -0.264 57.674 58.000 -0.104 0.000 0.954 151 F CB 1.877 40.684 39.000 -0.321 0.000 1.337 151 F HN 0.735 nan 8.300 nan 0.000 0.474 152 S N 1.114 116.726 115.700 -0.146 0.000 2.546 152 S HA 0.849 5.320 4.470 0.001 0.000 0.274 152 S C -1.413 173.046 174.600 -0.236 0.000 1.121 152 S CA -0.748 57.332 58.200 -0.200 0.000 0.887 152 S CB 1.717 64.840 63.200 -0.130 0.000 1.094 152 S HN 0.784 nan 8.310 nan 0.000 0.474 153 I N 2.633 123.052 120.570 -0.252 0.000 2.465 153 I HA 0.534 4.705 4.170 0.001 0.000 0.291 153 I C -0.715 175.197 176.117 -0.341 0.000 1.014 153 I CA -0.686 60.477 61.300 -0.228 0.000 1.093 153 I CB 2.003 40.013 38.000 0.017 0.000 1.267 153 I HN 1.006 nan 8.210 nan 0.000 0.431 154 H N 3.278 122.152 119.070 -0.327 0.000 2.821 154 H HA 0.644 5.201 4.556 0.001 0.000 0.373 154 H C -1.496 173.800 175.328 -0.053 0.000 1.165 154 H CA -0.733 55.189 56.048 -0.209 0.000 1.154 154 H CB 1.779 31.415 29.762 -0.209 0.000 1.765 154 H HN 0.578 nan 8.280 nan 0.000 0.549 155 H N 1.464 120.505 119.070 -0.049 0.000 3.029 155 H HA 0.651 5.208 4.556 0.001 0.000 0.358 155 H C -1.790 173.428 175.328 -0.183 0.000 1.129 155 H CA -0.506 55.441 56.048 -0.168 0.000 1.230 155 H CB 2.003 31.651 29.762 -0.190 0.000 1.827 155 H HN 1.039 nan 8.280 nan 0.000 0.530 156 A N 4.351 126.844 122.820 -0.546 0.000 2.486 156 A HA 0.511 4.832 4.320 0.001 0.000 0.300 156 A C -1.048 175.871 177.584 -1.109 0.000 1.048 156 A CA -0.742 50.817 52.037 -0.797 0.000 0.696 156 A CB 1.947 20.403 19.000 -0.908 0.000 1.278 156 A HN 0.706 nan 8.150 nan 0.000 0.405 157 R N 1.644 121.537 120.500 -1.012 0.000 2.255 157 R HA 0.609 4.950 4.340 0.001 0.000 0.326 157 R C -0.650 175.199 176.300 -0.752 0.000 0.986 157 R CA -0.210 55.364 56.100 -0.876 0.000 0.847 157 R CB 0.386 30.236 30.300 -0.750 0.000 1.111 157 R HN 0.738 nan 8.270 nan 0.000 0.452 158 F N 0.847 120.669 119.950 -0.214 0.000 2.485 158 F HA 0.250 4.778 4.527 0.001 0.000 0.274 158 F C 2.254 178.018 175.800 -0.061 0.000 0.963 158 F CA 0.384 58.304 58.000 -0.132 0.000 1.169 158 F CB -0.497 38.419 39.000 -0.139 0.000 1.145 158 F HN 0.671 nan 8.300 nan 0.000 0.682 159 G N -0.153 108.718 108.800 0.118 0.000 2.509 159 G HA2 -0.123 3.838 3.960 0.001 0.000 0.218 159 G HA3 -0.123 3.838 3.960 0.001 0.000 0.218 159 G C 0.477 175.477 174.900 0.166 0.000 1.124 159 G CA 0.103 45.272 45.100 0.115 0.000 0.776 159 G HN 0.261 nan 8.290 nan 0.000 0.547 160 E N -0.177 120.159 120.200 0.226 0.000 2.404 160 E HA 0.297 4.647 4.350 0.001 0.000 0.261 160 E C -0.611 176.216 176.600 0.378 0.000 1.074 160 E CA -0.253 56.346 56.400 0.332 0.000 0.917 160 E CB 0.251 30.181 29.700 0.383 0.000 0.965 160 E HN 0.433 nan 8.360 nan 0.000 0.433 161 H N 4.058 123.263 119.070 0.225 0.000 3.277 161 H HA 0.338 4.895 4.556 0.001 0.000 0.329 161 H C -1.533 173.774 175.328 -0.034 0.000 1.034 161 H CA -0.780 55.249 56.048 -0.032 0.000 1.530 161 H CB 0.235 29.991 29.762 -0.009 0.000 1.837 161 H HN 0.443 nan 8.280 nan 0.000 0.493 162 F N 2.381 122.267 119.950 -0.107 0.000 2.985 162 F HA 0.844 5.372 4.527 0.001 0.000 0.322 162 F C -0.448 174.912 175.800 -0.734 0.000 1.187 162 F CA -0.147 57.542 58.000 -0.517 0.000 0.910 162 F CB 0.813 39.664 39.000 -0.250 0.000 1.411 162 F HN 0.550 nan 8.300 nan 0.000 0.492 163 G N -0.459 108.165 108.800 -0.294 0.000 2.578 163 G HA2 0.566 4.527 3.960 0.001 0.000 0.302 163 G HA3 0.566 4.527 3.960 0.001 0.000 0.302 163 G C -2.226 172.426 174.900 -0.413 0.000 1.243 163 G CA -0.809 44.109 45.100 -0.303 0.000 0.843 163 G HN 0.793 nan 8.290 nan 0.000 0.486 164 E N -1.008 118.758 120.200 -0.724 0.000 2.367 164 E HA 0.538 4.889 4.350 0.001 0.000 0.273 164 E C -1.418 174.883 176.600 -0.497 0.000 0.903 164 E CA -0.699 55.382 56.400 -0.531 0.000 0.764 164 E CB 3.258 32.725 29.700 -0.388 0.000 1.252 164 E HN 0.454 nan 8.360 nan 0.000 0.446 165 I N 2.865 123.200 120.570 -0.392 0.000 2.378 165 I HA 0.419 4.590 4.170 0.001 0.000 0.291 165 I C -1.296 174.552 176.117 -0.447 0.000 0.992 165 I CA -0.615 60.404 61.300 -0.469 0.000 1.154 165 I CB 0.597 38.185 38.000 -0.687 0.000 1.315 165 I HN 0.448 nan 8.210 nan 0.000 0.448 166 I N 7.987 128.307 120.570 -0.416 0.000 2.382 166 I HA 0.314 4.485 4.170 0.001 0.000 0.286 166 I C -0.911 175.022 176.117 -0.306 0.000 1.002 166 I CA -0.422 60.672 61.300 -0.344 0.000 1.135 166 I CB 1.093 38.914 38.000 -0.298 0.000 1.288 166 I HN 0.403 nan 8.210 nan 0.000 0.448 167 F N 3.815 123.714 119.950 -0.086 0.000 2.385 167 F HA 0.562 5.090 4.527 0.001 0.000 0.336 167 F C 1.346 177.155 175.800 0.016 0.000 1.100 167 F CA 0.326 58.337 58.000 0.018 0.000 1.116 167 F CB 1.632 40.613 39.000 -0.031 0.000 1.166 167 F HN 0.707 nan 8.300 nan 0.000 0.511 168 G N 1.034 109.998 108.800 0.274 0.000 2.238 168 G HA2 0.149 4.110 3.960 0.001 0.000 0.217 168 G HA3 0.149 4.110 3.960 0.001 0.000 0.217 168 G C 0.276 175.247 174.900 0.118 0.000 0.996 168 G CA -0.200 45.015 45.100 0.191 0.000 0.632 168 G HN 1.550 nan 8.290 nan 0.000 0.503 169 G N -1.397 107.437 108.800 0.056 0.000 2.564 169 G HA2 0.576 4.537 3.960 0.001 0.000 0.139 169 G HA3 0.576 4.537 3.960 0.001 0.000 0.139 169 G C -0.963 173.861 174.900 -0.126 0.000 1.147 169 G CA 0.760 45.849 45.100 -0.019 0.000 1.031 169 G HN 1.388 nan 8.290 nan 0.000 0.482 170 S N 0.186 115.687 115.700 -0.331 0.000 2.541 170 S HA 0.579 5.050 4.470 0.001 0.000 0.280 170 S C -1.866 172.263 174.600 -0.784 0.000 1.112 170 S CA -0.476 57.407 58.200 -0.528 0.000 0.925 170 S CB 2.036 64.672 63.200 -0.940 0.000 1.067 170 S HN 0.676 nan 8.310 nan 0.000 0.479 171 D N 1.089 121.252 120.400 -0.396 0.000 2.380 171 D HA 0.280 4.921 4.640 0.001 0.000 0.230 171 D C 0.107 176.174 176.300 -0.388 0.000 1.154 171 D CA -0.561 53.291 54.000 -0.247 0.000 0.859 171 D CB 0.386 41.361 40.800 0.292 0.000 1.045 171 D HN 0.612 nan 8.370 nan 0.000 0.495 172 W N 3.124 124.334 121.300 -0.151 0.000 2.525 172 W HA 0.003 4.663 4.660 0.000 0.000 0.259 172 W C 2.038 178.431 176.519 -0.210 0.000 1.253 172 W CA -0.361 56.834 57.345 -0.250 0.000 1.262 172 W CB 0.115 29.457 29.460 -0.196 0.000 1.122 172 W HN 0.346 nan 8.180 nan 0.000 0.607 173 K N -0.226 120.154 120.400 -0.034 0.000 2.160 173 K HA -0.208 4.113 4.320 0.001 0.000 0.206 173 K C 0.958 177.367 176.600 -0.318 0.000 1.047 173 K CA 1.385 57.550 56.287 -0.205 0.000 0.930 173 K CB -0.435 31.855 32.500 -0.350 0.000 0.720 173 K HN 0.302 nan 8.250 nan 0.000 0.450 174 Y N -0.346 119.881 120.300 -0.121 0.000 2.466 174 Y HA 0.082 4.632 4.550 0.000 0.000 0.272 174 Y C 0.315 176.125 175.900 -0.150 0.000 1.169 174 Y CA -0.209 57.801 58.100 -0.150 0.000 1.285 174 Y CB 0.709 39.051 38.460 -0.197 0.000 1.078 174 Y HN -0.287 nan 8.280 nan 0.000 0.523 175 V N 0.921 120.801 119.914 -0.057 0.000 2.398 175 V HA 0.185 4.305 4.120 0.001 0.000 0.286 175 V C -0.858 175.276 176.094 0.067 0.000 1.026 175 V CA -0.976 61.331 62.300 0.012 0.000 0.868 175 V CB 1.662 33.498 31.823 0.021 0.000 0.982 175 V HN 0.036 nan 8.190 nan 0.000 0.443 176 D N 3.996 124.458 120.400 0.103 0.000 2.454 176 D HA 0.592 5.233 4.640 0.001 0.000 0.225 176 D C 0.504 176.851 176.300 0.079 0.000 1.081 176 D CA 1.193 55.235 54.000 0.071 0.000 0.864 176 D CB 0.853 41.691 40.800 0.063 0.000 1.040 176 D HN 0.948 nan 8.370 nan 0.000 0.517 177 G N 3.092 111.914 108.800 0.038 0.000 2.527 177 G HA2 -0.237 3.724 3.960 0.001 0.000 0.227 177 G HA3 -0.237 3.724 3.960 0.001 0.000 0.227 177 G C -0.106 174.812 174.900 0.031 0.000 1.291 177 G CA -0.297 44.815 45.100 0.021 0.000 0.904 177 G HN 0.682 nan 8.290 nan 0.000 0.577 178 E N -0.481 119.733 120.200 0.023 0.000 2.437 178 E HA 0.342 4.692 4.350 0.001 0.000 0.263 178 E C -0.979 175.691 176.600 0.116 0.000 1.030 178 E CA -0.106 56.306 56.400 0.019 0.000 0.934 178 E CB 0.248 29.937 29.700 -0.019 0.000 0.943 178 E HN 0.509 nan 8.360 nan 0.000 0.444 179 F N 3.260 123.127 119.950 -0.138 0.000 2.500 179 F HA 0.216 4.745 4.527 0.003 0.000 0.349 179 F C -0.462 175.126 175.800 -0.354 0.000 1.127 179 F CA -0.556 57.343 58.000 -0.170 0.000 0.998 179 F CB 1.263 40.137 39.000 -0.211 0.000 1.237 179 F HN 0.320 nan 8.300 nan 0.000 0.439 180 T N 1.850 116.110 114.554 -0.490 0.000 2.875 180 T HA 0.512 4.863 4.350 0.001 0.000 0.284 180 T C -0.954 173.405 174.700 -0.567 0.000 0.995 180 T CA -0.489 61.385 62.100 -0.378 0.000 1.060 180 T CB 1.155 70.001 68.868 -0.037 0.000 0.967 180 T HN 0.352 nan 8.240 nan 0.000 0.476 181 Y N 0.802 121.043 120.300 -0.097 0.000 2.420 181 Y HA 0.643 5.194 4.550 0.001 0.000 0.334 181 Y C 0.077 175.923 175.900 -0.091 0.000 1.094 181 Y CA -1.281 56.737 58.100 -0.136 0.000 1.126 181 Y CB 1.712 40.140 38.460 -0.054 0.000 1.217 181 Y HN 0.632 nan 8.280 nan 0.000 0.462 182 V N 4.553 124.482 119.914 0.025 0.000 2.588 182 V HA 0.596 4.716 4.120 0.001 0.000 0.304 182 V C -2.658 173.464 176.094 0.047 0.000 1.042 182 V CA -2.909 59.406 62.300 0.025 0.000 0.877 182 V CB 2.119 33.922 31.823 -0.034 0.000 0.996 182 V HN 0.537 nan 8.190 nan 0.000 0.425 183 P HA 0.191 nan 4.420 nan 0.000 0.266 183 P C -0.466 176.907 177.300 0.122 0.000 1.195 183 P CA 0.135 63.279 63.100 0.073 0.000 0.768 183 P CB 0.379 32.115 31.700 0.059 0.000 0.838 184 L N 2.570 123.866 121.223 0.122 0.000 2.439 184 L HA 0.039 4.380 4.340 0.001 0.000 0.269 184 L C 1.867 178.804 176.870 0.111 0.000 1.179 184 L CA -0.409 54.532 54.840 0.167 0.000 0.828 184 L CB 0.494 42.663 42.059 0.184 0.000 1.106 184 L HN 0.232 nan 8.230 nan 0.000 0.467 185 V N 1.856 121.834 119.914 0.106 0.000 2.343 185 V HA -0.054 4.067 4.120 0.001 0.000 0.247 185 V C 1.064 177.180 176.094 0.037 0.000 1.051 185 V CA 1.855 64.187 62.300 0.054 0.000 1.036 185 V CB -0.582 31.252 31.823 0.018 0.000 0.654 185 V HN 1.010 nan 8.190 nan 0.000 0.451 186 G N -1.847 106.979 108.800 0.043 0.000 2.650 186 G HA2 0.325 4.286 3.960 0.001 0.000 0.310 186 G HA3 0.325 4.286 3.960 0.001 0.000 0.310 186 G C -0.668 174.267 174.900 0.059 0.000 1.270 186 G CA 0.181 45.302 45.100 0.034 0.000 0.810 186 G HN -0.016 nan 8.290 nan 0.000 0.493 187 D N -0.218 120.227 120.400 0.075 0.000 2.271 187 D HA 0.043 4.684 4.640 0.001 0.000 0.206 187 D C 1.874 178.254 176.300 0.133 0.000 0.967 187 D CA 1.321 55.435 54.000 0.189 0.000 0.867 187 D CB 0.127 41.056 40.800 0.216 0.000 0.960 187 D HN 0.496 nan 8.370 nan 0.000 0.509 188 D N 0.060 120.476 120.400 0.026 0.000 2.269 188 D HA -0.074 4.567 4.640 0.001 0.000 0.208 188 D C 0.721 176.950 176.300 -0.117 0.000 0.963 188 D CA 0.512 54.485 54.000 -0.046 0.000 0.864 188 D CB 0.056 40.837 40.800 -0.031 0.000 0.936 188 D HN 0.127 nan 8.370 nan 0.000 0.505 189 S N -2.271 113.363 115.700 -0.111 0.000 2.705 189 S HA 0.404 4.875 4.470 0.001 0.000 0.280 189 S C -0.975 173.572 174.600 -0.088 0.000 1.174 189 S CA -1.243 56.867 58.200 -0.149 0.000 0.823 189 S CB -0.050 63.117 63.200 -0.054 0.000 1.162 189 S HN 0.214 nan 8.310 nan 0.000 0.487 190 W N 1.249 122.658 121.300 0.181 0.000 3.438 190 W HA 0.348 5.008 4.660 0.000 0.000 0.322 190 W C 0.508 177.141 176.519 0.190 0.000 1.261 190 W CA -0.810 56.681 57.345 0.243 0.000 1.788 190 W CB 0.125 29.815 29.460 0.383 0.000 1.065 190 W HN 0.288 nan 8.180 nan 0.000 0.715 191 K N 1.479 122.009 120.400 0.216 0.000 2.412 191 K HA 0.164 4.485 4.320 0.001 0.000 0.281 191 K C -0.288 176.389 176.600 0.128 0.000 1.027 191 K CA -0.041 56.249 56.287 0.005 0.000 0.989 191 K CB 0.206 32.602 32.500 -0.173 0.000 0.935 191 K HN -0.039 nan 8.250 nan 0.000 0.475 192 F N -0.433 119.532 119.950 0.025 0.000 2.631 192 F HA 0.594 5.122 4.527 0.002 0.000 0.328 192 F C -0.238 175.568 175.800 0.011 0.000 1.067 192 F CA -1.543 56.474 58.000 0.030 0.000 0.969 192 F CB 0.936 39.963 39.000 0.044 0.000 1.332 192 F HN 0.108 nan 8.300 nan 0.000 0.490 193 R N 1.441 122.062 120.500 0.203 0.000 2.407 193 R HA 0.609 4.949 4.340 0.001 0.000 0.303 193 R C -1.159 175.253 176.300 0.187 0.000 0.981 193 R CA -0.806 55.353 56.100 0.098 0.000 0.905 193 R CB 1.652 32.002 30.300 0.085 0.000 1.099 193 R HN 0.635 nan 8.270 nan 0.000 0.459 194 L N 2.093 123.372 121.223 0.094 0.000 2.357 194 L HA 0.181 4.521 4.340 0.001 0.000 0.273 194 L C 0.735 177.649 176.870 0.073 0.000 1.080 194 L CA -0.358 54.554 54.840 0.119 0.000 0.803 194 L CB 1.110 43.216 42.059 0.077 0.000 1.174 194 L HN 0.542 nan 8.230 nan 0.000 0.443 195 D N 1.158 121.602 120.400 0.073 0.000 2.347 195 D HA 0.203 4.844 4.640 0.001 0.000 0.213 195 D C 0.658 176.958 176.300 0.000 0.000 0.985 195 D CA 0.651 54.674 54.000 0.038 0.000 0.879 195 D CB 0.683 41.509 40.800 0.044 0.000 0.919 195 D HN 0.703 nan 8.370 nan 0.000 0.526 196 G N -1.200 107.590 108.800 -0.017 0.000 2.347 196 G HA2 0.309 4.270 3.960 0.001 0.000 0.303 196 G HA3 0.309 4.270 3.960 0.001 0.000 0.303 196 G C -1.792 173.027 174.900 -0.135 0.000 1.481 196 G CA -0.798 44.255 45.100 -0.078 0.000 0.914 196 G HN -0.062 nan 8.290 nan 0.000 0.638 197 V N 0.909 120.688 119.914 -0.225 0.000 2.588 197 V HA 0.778 4.899 4.120 0.001 0.000 0.304 197 V C -0.232 175.677 176.094 -0.309 0.000 1.042 197 V CA -0.829 61.237 62.300 -0.390 0.000 0.877 197 V CB 1.750 33.228 31.823 -0.575 0.000 0.996 197 V HN 1.004 nan 8.190 nan 0.000 0.425 198 K N 3.854 124.063 120.400 -0.319 0.000 2.468 198 K HA 0.749 5.070 4.320 0.001 0.000 0.252 198 K C -1.260 175.195 176.600 -0.242 0.000 0.932 198 K CA -0.892 55.260 56.287 -0.224 0.000 0.794 198 K CB 2.981 35.395 32.500 -0.143 0.000 1.241 198 K HN 0.496 nan 8.250 nan 0.000 0.428 199 I N 2.741 123.189 120.570 -0.203 0.000 2.297 199 I HA 0.297 4.468 4.170 0.001 0.000 0.291 199 I C 0.953 177.012 176.117 -0.096 0.000 1.033 199 I CA 1.105 62.296 61.300 -0.182 0.000 1.253 199 I CB 0.356 38.237 38.000 -0.198 0.000 1.396 199 I HN 1.048 nan 8.210 nan 0.000 0.476 200 G N 6.260 115.024 108.800 -0.059 0.000 3.024 200 G HA2 -0.429 3.532 3.960 0.001 0.000 0.339 200 G HA3 -0.429 3.532 3.960 0.001 0.000 0.339 200 G C 0.858 175.736 174.900 -0.038 0.000 1.200 200 G CA 0.930 46.014 45.100 -0.026 0.000 0.968 200 G HN 0.581 nan 8.290 nan 0.000 0.593 201 D N 0.484 120.861 120.400 -0.037 0.000 2.454 201 D HA 0.265 4.905 4.640 0.001 0.000 0.214 201 D C 0.923 177.196 176.300 -0.044 0.000 1.088 201 D CA 1.097 55.075 54.000 -0.036 0.000 0.855 201 D CB 0.280 41.066 40.800 -0.025 0.000 1.025 201 D HN 0.466 nan 8.370 nan 0.000 0.502 202 T N 0.259 114.781 114.554 -0.052 0.000 2.767 202 T HA 0.353 4.704 4.350 0.001 0.000 0.288 202 T C 0.099 174.755 174.700 -0.073 0.000 0.963 202 T CA -0.503 61.566 62.100 -0.052 0.000 1.019 202 T CB 1.563 70.406 68.868 -0.042 0.000 0.923 202 T HN -0.178 nan 8.240 nan 0.000 0.468 203 T N 2.973 117.488 114.554 -0.066 0.000 2.799 203 T HA 0.222 4.573 4.350 0.001 0.000 0.296 203 T C 1.656 176.310 174.700 -0.076 0.000 0.947 203 T CA -0.521 61.529 62.100 -0.083 0.000 1.141 203 T CB 0.509 69.336 68.868 -0.069 0.000 0.891 203 T HN 0.615 nan 8.240 nan 0.000 0.533 204 V N 0.524 120.376 119.914 -0.104 0.000 3.379 204 V HA 0.668 4.789 4.120 0.001 0.000 0.249 204 V C 0.729 176.770 176.094 -0.088 0.000 1.184 204 V CA 0.108 62.375 62.300 -0.055 0.000 1.106 204 V CB -0.390 31.402 31.823 -0.053 0.000 0.826 204 V HN 0.852 nan 8.190 nan 0.000 0.465 205 A N 2.011 124.687 122.820 -0.240 0.000 2.371 205 A HA 0.918 5.239 4.320 0.001 0.000 0.311 205 A C -2.946 174.436 177.584 -0.338 0.000 1.068 205 A CA -1.813 49.893 52.037 -0.551 0.000 0.744 205 A CB 1.442 20.121 19.000 -0.535 0.000 1.239 205 A HN 0.243 nan 8.150 nan 0.000 0.435 206 P HA 0.459 nan 4.420 nan 0.000 0.279 206 P C -0.028 177.212 177.300 -0.101 0.000 1.276 206 P CA -0.204 62.810 63.100 -0.143 0.000 0.801 206 P CB 0.850 32.503 31.700 -0.078 0.000 1.127 207 A N -0.115 122.676 122.820 -0.049 0.000 2.462 207 A HA 0.535 4.856 4.320 0.001 0.000 0.243 207 A C 0.855 178.437 177.584 -0.003 0.000 1.076 207 A CA 0.865 52.890 52.037 -0.019 0.000 0.773 207 A CB -1.409 17.588 19.000 -0.006 0.000 1.010 207 A HN 0.951 nan 8.150 nan 0.000 0.493 211 Q N 1.020 120.843 119.800 0.040 0.000 2.368 211 Q HA 0.777 5.118 4.340 0.001 0.000 0.237 211 Q C -0.155 175.775 176.000 -0.117 0.000 0.987 211 Q CA -0.644 55.104 55.803 -0.092 0.000 0.896 211 Q CB 1.247 29.908 28.738 -0.128 0.000 1.241 211 Q HN 0.873 nan 8.270 nan 0.000 0.485 212 A N 1.338 123.872 122.820 -0.477 0.000 2.606 212 A HA 0.781 5.102 4.320 0.001 0.000 0.293 212 A C -1.756 175.352 177.584 -0.794 0.000 1.082 212 A CA -0.550 51.163 52.037 -0.541 0.000 0.685 212 A CB 1.390 20.017 19.000 -0.622 0.000 1.284 212 A HN 0.672 nan 8.150 nan 0.000 0.408 213 I N 0.955 121.290 120.570 -0.391 0.000 2.722 213 I HA 0.475 4.646 4.170 0.001 0.000 0.295 213 I C -1.311 174.826 176.117 0.034 0.000 1.161 213 I CA -0.996 60.236 61.300 -0.112 0.000 1.032 213 I CB 1.466 39.451 38.000 -0.025 0.000 1.244 213 I HN 0.538 nan 8.210 nan 0.000 0.421 214 I N 5.602 126.295 120.570 0.205 0.000 2.436 214 I HA 0.163 4.334 4.170 0.001 0.000 0.289 214 I C -0.214 176.026 176.117 0.205 0.000 1.083 214 I CA 0.299 61.688 61.300 0.148 0.000 1.372 214 I CB -0.012 38.104 38.000 0.194 0.000 1.408 214 I HN 0.463 nan 8.210 nan 0.000 0.516 215 D N 5.172 125.631 120.400 0.098 0.000 2.441 215 D HA 0.152 4.793 4.640 0.001 0.000 0.231 215 D C 1.150 177.390 176.300 -0.099 0.000 1.073 215 D CA -0.331 53.728 54.000 0.098 0.000 0.850 215 D CB 1.169 42.096 40.800 0.212 0.000 1.062 215 D HN 0.597 nan 8.370 nan 0.000 0.524 216 T N -0.345 114.108 114.554 -0.169 0.000 3.163 216 T HA -0.098 4.252 4.350 0.001 0.000 0.260 216 T C 1.554 175.952 174.700 -0.503 0.000 1.156 216 T CA 0.848 62.629 62.100 -0.532 0.000 1.072 216 T CB -0.100 68.518 68.868 -0.417 0.000 0.937 216 T HN 0.246 nan 8.240 nan 0.000 0.528 217 S N 0.013 115.540 115.700 -0.288 0.000 2.486 217 S HA 0.210 4.681 4.470 0.001 0.000 0.220 217 S C 0.686 175.099 174.600 -0.311 0.000 1.011 217 S CA -0.469 57.509 58.200 -0.369 0.000 0.921 217 S CB 0.002 63.022 63.200 -0.300 0.000 0.785 217 S HN 0.238 nan 8.310 nan 0.000 0.517 218 K N 1.183 121.456 120.400 -0.212 0.000 2.138 218 K HA 0.659 4.980 4.320 0.001 0.000 0.263 218 K C 0.585 177.118 176.600 -0.111 0.000 0.965 218 K CA 0.086 56.291 56.287 -0.137 0.000 0.868 218 K CB 1.502 33.952 32.500 -0.083 0.000 1.083 218 K HN 0.153 nan 8.250 nan 0.000 0.443 219 A N 2.228 125.033 122.820 -0.026 0.000 2.132 219 A HA 0.087 4.408 4.320 0.001 0.000 0.213 219 A C 0.907 178.551 177.584 0.101 0.000 1.154 219 A CA 0.670 52.745 52.037 0.064 0.000 0.753 219 A CB -0.402 18.671 19.000 0.122 0.000 0.826 219 A HN 0.678 nan 8.150 nan 0.000 0.469 220 I N -4.296 116.311 120.570 0.063 0.000 3.617 220 I HA 0.585 4.756 4.170 0.001 0.000 0.283 220 I C -0.438 175.628 176.117 -0.084 0.000 1.160 220 I CA -1.429 59.936 61.300 0.109 0.000 1.084 220 I CB 0.833 38.992 38.000 0.265 0.000 1.365 220 I HN -0.099 nan 8.210 nan 0.000 0.494 221 I N 1.807 122.366 120.570 -0.018 0.000 2.354 221 I HA 0.516 4.687 4.170 0.001 0.000 0.292 221 I C -0.981 175.299 176.117 0.272 0.000 0.989 221 I CA -0.896 60.449 61.300 0.075 0.000 1.188 221 I CB 1.740 39.814 38.000 0.123 0.000 1.342 221 I HN 0.237 nan 8.210 nan 0.000 0.457 222 V N 5.078 125.174 119.914 0.303 0.000 2.555 222 V HA 0.897 5.018 4.120 0.001 0.000 0.302 222 V C 0.327 176.617 176.094 0.326 0.000 1.038 222 V CA -0.320 62.145 62.300 0.275 0.000 0.887 222 V CB 1.651 33.528 31.823 0.090 0.000 0.991 222 V HN 0.964 nan 8.190 nan 0.000 0.434 223 G N 3.953 112.825 108.800 0.118 0.000 2.608 223 G HA2 0.654 4.615 3.960 0.001 0.000 0.291 223 G HA3 0.654 4.615 3.960 0.001 0.000 0.291 223 G C -3.431 171.330 174.900 -0.231 0.000 1.425 223 G CA -1.349 43.569 45.100 -0.303 0.000 0.787 223 G HN 0.473 nan 8.290 nan 0.000 0.484 224 P HA 0.112 nan 4.420 nan 0.000 0.265 224 P C 0.807 177.967 177.300 -0.234 0.000 1.187 224 P CA -0.025 62.901 63.100 -0.291 0.000 0.766 224 P CB 1.055 32.477 31.700 -0.462 0.000 0.820 225 K N 3.346 123.636 120.400 -0.183 0.000 2.059 225 K HA -0.270 4.051 4.320 0.001 0.000 0.212 225 K C 1.736 178.248 176.600 -0.146 0.000 1.050 225 K CA 2.151 58.365 56.287 -0.122 0.000 0.927 225 K CB -0.575 31.861 32.500 -0.108 0.000 0.714 225 K HN 0.504 nan 8.250 nan 0.000 0.447 226 A N -0.554 122.091 122.820 -0.291 0.000 2.119 226 A HA -0.092 4.229 4.320 0.001 0.000 0.217 226 A C 1.245 178.765 177.584 -0.107 0.000 1.153 226 A CA 0.995 52.870 52.037 -0.268 0.000 0.692 226 A CB -0.317 18.442 19.000 -0.403 0.000 0.799 226 A HN 0.398 nan 8.150 nan 0.000 0.458 227 Y N -2.184 118.104 120.300 -0.020 0.000 2.535 227 Y HA 0.179 4.730 4.550 0.001 0.000 0.266 227 Y C 2.219 178.145 175.900 0.043 0.000 1.088 227 Y CA -0.132 57.984 58.100 0.027 0.000 1.285 227 Y CB -0.329 38.179 38.460 0.079 0.000 1.166 227 Y HN 0.052 nan 8.280 nan 0.000 0.525 228 V N 0.078 120.084 119.914 0.153 0.000 2.599 228 V HA -0.141 3.980 4.120 0.001 0.000 0.245 228 V C 1.618 177.756 176.094 0.073 0.000 1.046 228 V CA 1.277 63.657 62.300 0.134 0.000 1.065 228 V CB -0.525 31.405 31.823 0.177 0.000 0.703 228 V HN 0.390 nan 8.190 nan 0.000 0.464 229 N N 0.654 119.385 118.700 0.052 0.000 2.043 229 N HA -0.164 4.577 4.740 0.001 0.000 0.193 229 N C -0.862 174.663 175.510 0.025 0.000 1.037 229 N CA 1.702 54.774 53.050 0.038 0.000 0.851 229 N CB -0.866 37.633 38.487 0.019 0.000 1.027 229 N HN 0.407 nan 8.380 nan 0.000 0.422 230 P HA -0.118 nan 4.420 nan 0.000 0.218 230 P C 1.063 178.345 177.300 -0.030 0.000 1.148 230 P CA 0.972 64.075 63.100 0.005 0.000 0.822 230 P CB 0.030 31.740 31.700 0.018 0.000 0.784 231 I N -0.494 120.037 120.570 -0.066 0.000 2.113 231 I HA -0.292 3.879 4.170 0.001 0.000 0.238 231 I C 1.812 177.883 176.117 -0.075 0.000 1.070 231 I CA 1.826 63.030 61.300 -0.160 0.000 1.332 231 I CB -0.867 36.914 38.000 -0.364 0.000 1.044 231 I HN -0.031 nan 8.210 nan 0.000 0.402 232 N N 0.099 118.799 118.700 -0.001 0.000 2.381 232 N HA -0.146 4.595 4.740 0.001 0.000 0.182 232 N C 1.691 177.232 175.510 0.052 0.000 1.025 232 N CA 0.541 53.630 53.050 0.065 0.000 0.888 232 N CB 0.070 38.622 38.487 0.108 0.000 0.965 232 N HN 0.353 nan 8.380 nan 0.000 0.438 233 E N 1.031 121.248 120.200 0.028 0.000 2.072 233 E HA -0.086 4.265 4.350 0.001 0.000 0.190 233 E C 2.089 178.701 176.600 0.019 0.000 0.982 233 E CA 0.726 57.140 56.400 0.024 0.000 0.803 233 E CB -0.151 29.558 29.700 0.015 0.000 0.755 233 E HN 0.387 nan 8.360 nan 0.000 0.453 234 A N 1.337 124.160 122.820 0.004 0.000 1.930 234 A HA -0.125 4.196 4.320 0.001 0.000 0.217 234 A C 2.263 179.863 177.584 0.025 0.000 1.175 234 A CA 0.889 52.927 52.037 0.002 0.000 0.627 234 A CB -0.593 18.391 19.000 -0.027 0.000 0.815 234 A HN 0.131 nan 8.150 nan 0.000 0.443 235 I N -1.148 119.448 120.570 0.043 0.000 2.226 235 I HA -0.099 4.072 4.170 0.001 0.000 0.245 235 I C 1.872 178.036 176.117 0.077 0.000 1.100 235 I CA 1.339 62.694 61.300 0.092 0.000 1.374 235 I CB -0.285 37.803 38.000 0.148 0.000 1.057 235 I HN 0.524 nan 8.210 nan 0.000 0.413 236 G N 0.599 109.437 108.800 0.064 0.000 2.131 236 G HA2 -0.236 3.725 3.960 0.001 0.000 0.223 236 G HA3 -0.236 3.725 3.960 0.001 0.000 0.223 236 G C 0.343 175.280 174.900 0.061 0.000 0.990 236 G CA -0.040 45.092 45.100 0.053 0.000 0.671 236 G HN 0.528 nan 8.290 nan 0.000 0.521 237 c N -0.484 118.165 118.600 0.080 0.000 2.500 237 c HA 0.832 5.403 4.570 0.001 0.000 0.367 237 c C 0.900 175.035 174.090 0.075 0.000 1.283 237 c CA -1.068 55.314 56.329 0.088 0.000 2.456 237 c CB 1.314 43.898 42.510 0.122 0.000 2.457 237 c HN 0.665 nan 8.230 nan 0.000 0.632 238 V N 2.914 122.871 119.914 0.072 0.000 2.347 238 V HA 0.329 4.450 4.120 0.001 0.000 0.280 238 V C 0.323 176.454 176.094 0.061 0.000 1.021 238 V CA -0.265 62.070 62.300 0.057 0.000 0.847 238 V CB 1.013 32.864 31.823 0.046 0.000 0.990 238 V HN 0.846 nan 8.190 nan 0.000 0.444 239 V N 6.059 126.006 119.914 0.056 0.000 2.614 239 V HA 0.359 4.480 4.120 0.001 0.000 0.291 239 V C 0.228 176.344 176.094 0.038 0.000 1.049 239 V CA 0.001 62.333 62.300 0.054 0.000 1.038 239 V CB 1.170 33.025 31.823 0.053 0.000 0.980 239 V HN 1.120 nan 8.190 nan 0.000 0.481 240 E N 3.470 123.689 120.200 0.032 0.000 2.366 240 E HA 0.626 4.976 4.350 0.001 0.000 0.278 240 E C -1.421 175.186 176.600 0.012 0.000 0.923 240 E CA -1.340 55.072 56.400 0.019 0.000 0.761 240 E CB 1.732 31.441 29.700 0.016 0.000 1.231 240 E HN 0.584 nan 8.360 nan 0.000 0.443 241 K N 1.676 122.081 120.400 0.008 0.000 2.201 241 K HA 0.361 4.682 4.320 0.001 0.000 0.278 241 K C 0.134 176.732 176.600 -0.003 0.000 1.027 241 K CA -0.868 55.421 56.287 0.003 0.000 0.909 241 K CB 1.140 33.642 32.500 0.005 0.000 1.062 241 K HN 0.666 nan 8.250 nan 0.000 0.465 242 R N 0.666 121.151 120.500 -0.024 0.000 2.803 242 R HA -0.212 4.129 4.340 0.001 0.000 0.307 242 R C -0.436 175.851 176.300 -0.020 0.000 0.909 242 R CA 0.332 56.418 56.100 -0.024 0.000 1.138 242 R CB 0.063 30.343 30.300 -0.034 0.000 1.011 242 R HN 0.711 nan 8.270 nan 0.000 0.448 243 R N 0.597 121.090 120.500 -0.012 0.000 2.343 243 R HA 0.556 4.897 4.340 0.001 0.000 0.320 243 R C -0.963 175.342 176.300 0.008 0.000 0.956 243 R CA -0.778 55.325 56.100 0.004 0.000 0.836 243 R CB 0.654 30.965 30.300 0.019 0.000 1.151 243 R HN 0.680 nan 8.270 nan 0.000 0.450 244 I N 2.435 123.010 120.570 0.008 0.000 2.722 244 I HA 0.270 4.441 4.170 0.001 0.000 0.295 244 I C -1.111 175.046 176.117 0.067 0.000 1.161 244 I CA -0.651 60.657 61.300 0.014 0.000 1.032 244 I CB 2.167 40.109 38.000 -0.097 0.000 1.244 244 I HN 0.616 nan 8.210 nan 0.000 0.421 245 c N 7.852 126.534 118.600 0.137 0.000 2.242 245 c HA 0.425 4.996 4.570 0.001 0.000 0.317 245 c C 0.125 174.324 174.090 0.182 0.000 1.087 245 c CA -0.673 55.745 56.329 0.148 0.000 1.535 245 c CB -0.883 41.727 42.510 0.166 0.000 1.893 245 c HN 0.622 nan 8.230 nan 0.000 0.426 246 K N 4.386 124.868 120.400 0.137 0.000 2.237 246 K HA 0.609 4.930 4.320 0.001 0.000 0.270 246 K C -0.396 176.275 176.600 0.118 0.000 1.015 246 K CA -0.060 56.313 56.287 0.144 0.000 0.949 246 K CB 1.104 33.660 32.500 0.093 0.000 0.976 246 K HN 0.795 nan 8.250 nan 0.000 0.472 247 L N -1.090 120.202 121.223 0.114 0.000 2.465 247 L HA 0.445 4.786 4.340 0.001 0.000 0.257 247 L C -0.670 176.236 176.870 0.060 0.000 0.988 247 L CA -1.159 53.728 54.840 0.078 0.000 0.827 247 L CB 2.008 44.113 42.059 0.077 0.000 1.397 247 L HN 0.445 nan 8.230 nan 0.000 0.410 248 D N 1.377 121.802 120.400 0.042 0.000 2.487 248 D HA 0.029 4.670 4.640 0.001 0.000 0.243 248 D C 0.906 177.215 176.300 0.015 0.000 1.154 248 D CA 0.069 54.086 54.000 0.028 0.000 0.876 248 D CB 1.509 42.322 40.800 0.021 0.000 1.161 248 D HN 0.790 nan 8.370 nan 0.000 0.478 249 c N 2.444 121.050 118.600 0.010 0.000 2.419 249 c HA -0.137 4.434 4.570 0.001 0.000 0.283 249 c C 2.649 176.725 174.090 -0.025 0.000 1.373 249 c CA 1.137 57.460 56.329 -0.011 0.000 1.781 249 c CB -1.346 41.159 42.510 -0.008 0.000 1.886 249 c HN 0.752 nan 8.230 nan 0.000 0.520 250 S N 0.152 115.843 115.700 -0.015 0.000 2.515 250 S HA -0.052 4.419 4.470 0.001 0.000 0.231 250 S C 1.574 176.160 174.600 -0.024 0.000 0.987 250 S CA 0.916 59.104 58.200 -0.020 0.000 0.936 250 S CB -0.309 62.884 63.200 -0.011 0.000 0.766 250 S HN 0.556 nan 8.310 nan 0.000 0.528 251 K N 1.021 121.409 120.400 -0.019 0.000 2.418 251 K HA 0.286 4.606 4.320 0.001 0.000 0.195 251 K C 1.655 178.234 176.600 -0.036 0.000 1.035 251 K CA 0.163 56.440 56.287 -0.016 0.000 1.003 251 K CB -0.401 32.101 32.500 0.003 0.000 0.793 251 K HN 0.483 nan 8.250 nan 0.000 0.494 252 I N 1.676 122.207 120.570 -0.064 0.000 2.118 252 I HA -0.276 3.895 4.170 0.001 0.000 0.241 252 I C -0.844 175.200 176.117 -0.120 0.000 1.070 252 I CA 1.637 62.867 61.300 -0.116 0.000 1.327 252 I CB -1.210 36.699 38.000 -0.151 0.000 1.034 252 I HN 0.075 nan 8.210 nan 0.000 0.405 253 P HA -0.153 nan 4.420 nan 0.000 0.215 253 P C 1.681 178.942 177.300 -0.064 0.000 1.153 253 P CA 1.846 64.893 63.100 -0.089 0.000 0.853 253 P CB -0.162 31.497 31.700 -0.068 0.000 0.788 254 S N -1.522 114.153 115.700 -0.042 0.000 2.555 254 S HA -0.019 4.452 4.470 0.001 0.000 0.230 254 S C 0.734 175.330 174.600 -0.007 0.000 0.978 254 S CA 0.245 58.432 58.200 -0.022 0.000 0.934 254 S CB -1.324 61.868 63.200 -0.012 0.000 0.766 254 S HN 0.000 nan 8.310 nan 0.000 0.533 255 L N 2.994 124.211 121.223 -0.010 0.000 2.349 255 L HA 0.446 4.787 4.340 0.001 0.000 0.275 255 L C -2.011 174.895 176.870 0.059 0.000 1.115 255 L CA -2.200 52.663 54.840 0.039 0.000 0.820 255 L CB 0.616 42.709 42.059 0.057 0.000 1.135 255 L HN 0.117 nan 8.230 nan 0.000 0.445 256 P HA 0.195 nan 4.420 nan 0.000 0.278 256 P C -1.199 176.215 177.300 0.190 0.000 1.258 256 P CA -0.692 62.464 63.100 0.093 0.000 0.811 256 P CB 0.773 32.505 31.700 0.052 0.000 1.063 257 D N -0.330 120.161 120.400 0.151 0.000 2.399 257 D HA 0.148 4.789 4.640 0.001 0.000 0.241 257 D C -0.123 176.259 176.300 0.136 0.000 1.133 257 D CA 0.187 54.319 54.000 0.220 0.000 0.890 257 D CB 0.280 41.168 40.800 0.146 0.000 1.201 257 D HN -0.030 nan 8.370 nan 0.000 0.432 258 V N 2.034 122.038 119.914 0.150 0.000 2.439 258 V HA 0.344 4.465 4.120 0.001 0.000 0.282 258 V C 0.476 176.574 176.094 0.006 0.000 1.039 258 V CA -0.292 61.962 62.300 -0.078 0.000 0.913 258 V CB 1.693 33.388 31.823 -0.214 0.000 0.983 258 V HN 0.491 nan 8.190 nan 0.000 0.460 259 T N 5.401 119.862 114.554 -0.157 0.000 2.792 259 T HA 0.583 4.934 4.350 0.001 0.000 0.280 259 T C -0.712 173.832 174.700 -0.259 0.000 0.990 259 T CA -0.098 61.961 62.100 -0.068 0.000 0.960 259 T CB 0.628 69.478 68.868 -0.031 0.000 0.939 259 T HN 0.300 nan 8.240 nan 0.000 0.439 260 F N 2.287 122.277 119.950 0.067 0.000 2.385 260 F HA 0.409 4.937 4.527 0.002 0.000 0.360 260 F C 0.326 176.166 175.800 0.066 0.000 1.122 260 F CA -0.945 57.051 58.000 -0.006 0.000 1.090 260 F CB 1.094 40.064 39.000 -0.051 0.000 1.150 260 F HN 0.203 nan 8.300 nan 0.000 0.472 261 V N 6.109 126.111 119.914 0.148 0.000 2.339 261 V HA 0.229 4.350 4.120 0.001 0.000 0.261 261 V C 0.180 176.377 176.094 0.171 0.000 1.058 261 V CA -0.375 62.006 62.300 0.135 0.000 0.897 261 V CB -0.031 31.819 31.823 0.044 0.000 1.052 261 V HN 0.512 nan 8.190 nan 0.000 0.480 262 I N 4.457 125.177 120.570 0.249 0.000 2.330 262 I HA 0.366 4.536 4.170 0.001 0.000 0.289 262 I C 0.794 177.018 176.117 0.179 0.000 1.001 262 I CA -0.570 60.839 61.300 0.182 0.000 1.193 262 I CB 0.978 38.965 38.000 -0.023 0.000 1.345 262 I HN 0.606 nan 8.210 nan 0.000 0.461 263 N N 5.505 124.281 118.700 0.127 0.000 2.689 263 N HA -0.227 4.514 4.740 0.001 0.000 0.263 263 N C 0.902 176.458 175.510 0.076 0.000 0.987 263 N CA 1.309 54.416 53.050 0.096 0.000 0.782 263 N CB -0.609 37.931 38.487 0.087 0.000 0.903 263 N HN 1.104 nan 8.380 nan 0.000 0.547 264 G N -0.753 108.085 108.800 0.062 0.000 2.234 264 G HA2 -0.365 3.596 3.960 0.001 0.000 0.260 264 G HA3 -0.365 3.596 3.960 0.001 0.000 0.260 264 G C 0.154 175.057 174.900 0.005 0.000 0.987 264 G CA 0.613 45.731 45.100 0.029 0.000 0.625 264 G HN 0.816 nan 8.290 nan 0.000 0.532 265 R N 0.692 121.204 120.500 0.020 0.000 2.474 265 R HA 0.472 4.813 4.340 0.001 0.000 0.295 265 R C -0.305 175.927 176.300 -0.112 0.000 0.980 265 R CA -0.649 55.391 56.100 -0.099 0.000 0.934 265 R CB 0.380 30.565 30.300 -0.193 0.000 1.101 265 R HN 0.269 nan 8.270 nan 0.000 0.469 266 N N 4.105 122.678 118.700 -0.211 0.000 2.406 266 N HA 0.119 4.860 4.740 0.001 0.000 0.251 266 N C -1.399 173.931 175.510 -0.300 0.000 1.069 266 N CA 0.005 52.972 53.050 -0.139 0.000 0.947 266 N CB 0.648 39.080 38.487 -0.091 0.000 1.111 266 N HN 0.284 nan 8.380 nan 0.000 0.497 267 F N 2.792 122.709 119.950 -0.055 0.000 2.313 267 F HA 0.195 4.723 4.527 0.001 0.000 0.369 267 F C 0.731 176.597 175.800 0.110 0.000 1.109 267 F CA -1.108 56.802 58.000 -0.151 0.000 1.132 267 F CB 0.464 39.245 39.000 -0.365 0.000 1.291 267 F HN 0.408 nan 8.300 nan 0.000 0.496 268 N N 4.284 123.169 118.700 0.309 0.000 2.487 268 N HA 0.519 5.260 4.740 0.001 0.000 0.292 268 N C -0.985 174.817 175.510 0.486 0.000 1.108 268 N CA -0.365 52.886 53.050 0.335 0.000 0.956 268 N CB 2.197 40.803 38.487 0.199 0.000 1.176 268 N HN 0.490 nan 8.380 nan 0.000 0.484 269 I N 0.687 121.555 120.570 0.497 0.000 2.410 269 I HA 0.109 4.280 4.170 0.001 0.000 0.286 269 I C 0.601 177.011 176.117 0.488 0.000 1.009 269 I CA -0.737 60.907 61.300 0.574 0.000 1.111 269 I CB 1.707 40.196 38.000 0.815 0.000 1.262 269 I HN 0.561 nan 8.210 nan 0.000 0.443 270 S N 3.382 119.254 115.700 0.288 0.000 2.573 270 S HA 0.020 4.491 4.470 0.001 0.000 0.277 270 S C 1.588 176.042 174.600 -0.245 0.000 1.346 270 S CA 0.204 58.401 58.200 -0.006 0.000 1.034 270 S CB 0.868 63.903 63.200 -0.275 0.000 0.879 270 S HN 0.789 nan 8.310 nan 0.000 0.528 271 S N 3.153 118.588 115.700 -0.442 0.000 2.370 271 S HA -0.280 4.191 4.470 0.001 0.000 0.226 271 S C 1.887 175.974 174.600 -0.856 0.000 1.033 271 S CA 1.562 59.163 58.200 -0.998 0.000 1.011 271 S CB -0.956 61.935 63.200 -0.516 0.000 0.852 271 S HN 0.931 nan 8.310 nan 0.000 0.457 272 Q N -0.227 119.178 119.800 -0.658 0.000 2.297 272 Q HA -0.168 4.173 4.340 0.001 0.000 0.208 272 Q C 1.491 177.196 176.000 -0.491 0.000 0.981 272 Q CA 1.525 56.975 55.803 -0.588 0.000 0.876 272 Q CB -0.620 27.739 28.738 -0.632 0.000 0.921 272 Q HN 0.712 nan 8.270 nan 0.000 0.446 273 Y N -0.210 119.909 120.300 -0.301 0.000 2.396 273 Y HA 0.003 4.554 4.550 0.002 0.000 0.292 273 Y C 1.978 177.556 175.900 -0.536 0.000 1.128 273 Y CA 0.080 58.053 58.100 -0.211 0.000 1.194 273 Y CB -0.666 37.806 38.460 0.020 0.000 1.124 273 Y HN 0.335 nan 8.280 nan 0.000 0.543 274 Y N -1.066 118.962 120.300 -0.453 0.000 2.519 274 Y HA 0.282 4.832 4.550 0.001 0.000 0.287 274 Y C 0.294 175.825 175.900 -0.615 0.000 1.128 274 Y CA -0.738 56.759 58.100 -1.005 0.000 1.282 274 Y CB -0.447 37.788 38.460 -0.376 0.000 1.027 274 Y HN -0.201 nan 8.280 nan 0.000 0.551 275 I N 3.865 124.146 120.570 -0.482 0.000 2.325 275 I HA 0.153 4.324 4.170 0.001 0.000 0.291 275 I C -0.284 175.614 176.117 -0.364 0.000 1.019 275 I CA -0.805 60.303 61.300 -0.320 0.000 1.302 275 I CB 0.767 38.586 38.000 -0.301 0.000 1.401 275 I HN 0.251 nan 8.210 nan 0.000 0.485 276 Q N 5.776 125.281 119.800 -0.491 0.000 2.259 276 Q HA 0.374 4.715 4.340 0.001 0.000 0.246 276 Q C -0.389 175.299 176.000 -0.519 0.000 0.920 276 Q CA -0.337 55.114 55.803 -0.588 0.000 0.895 276 Q CB 1.863 30.006 28.738 -0.991 0.000 1.220 276 Q HN 0.542 nan 8.270 nan 0.000 0.439 277 Q N 1.786 121.448 119.800 -0.231 0.000 2.304 277 Q HA 0.446 4.787 4.340 0.001 0.000 0.270 277 Q C -1.547 174.490 176.000 0.061 0.000 1.035 277 Q CA -0.391 55.376 55.803 -0.060 0.000 0.781 277 Q CB 1.178 29.885 28.738 -0.051 0.000 1.261 277 Q HN 0.542 nan 8.270 nan 0.000 0.444 278 N N 2.671 121.462 118.700 0.152 0.000 2.504 278 N HA 0.539 5.280 4.740 0.001 0.000 0.280 278 N C -0.174 175.400 175.510 0.107 0.000 1.052 278 N CA 0.403 53.542 53.050 0.149 0.000 0.887 278 N CB 1.954 40.567 38.487 0.209 0.000 1.323 278 N HN 0.916 nan 8.380 nan 0.000 0.509 279 G N 2.510 111.354 108.800 0.074 0.000 2.591 279 G HA2 -0.393 3.568 3.960 0.001 0.000 0.298 279 G HA3 -0.393 3.568 3.960 0.001 0.000 0.298 279 G C 0.079 175.008 174.900 0.049 0.000 1.195 279 G CA 0.424 45.558 45.100 0.056 0.000 0.989 279 G HN 0.792 nan 8.290 nan 0.000 0.551 280 N N 0.382 119.110 118.700 0.047 0.000 2.455 280 N HA 0.375 5.116 4.740 0.001 0.000 0.258 280 N C -0.015 175.528 175.510 0.055 0.000 1.158 280 N CA -0.125 52.949 53.050 0.041 0.000 0.893 280 N CB 0.709 39.214 38.487 0.030 0.000 1.173 280 N HN 0.563 nan 8.380 nan 0.000 0.503 281 L N 0.841 122.114 121.223 0.084 0.000 2.372 281 L HA 0.498 4.839 4.340 0.001 0.000 0.274 281 L C -1.364 175.619 176.870 0.189 0.000 0.988 281 L CA -0.369 54.546 54.840 0.125 0.000 0.833 281 L CB 1.415 43.550 42.059 0.126 0.000 1.236 281 L HN 0.141 nan 8.230 nan 0.000 0.410 282 c N 4.253 122.949 118.600 0.160 0.000 2.382 282 c HA 0.815 5.386 4.570 0.001 0.000 0.327 282 c C -0.806 173.411 174.090 0.212 0.000 1.250 282 c CA -0.664 55.727 56.329 0.103 0.000 1.707 282 c CB 0.691 43.205 42.510 0.007 0.000 2.272 282 c HN 0.784 nan 8.230 nan 0.000 0.506 283 Y N 0.093 120.418 120.300 0.042 0.000 2.609 283 Y HA 0.652 5.203 4.550 0.001 0.000 0.336 283 Y C -0.224 175.731 175.900 0.093 0.000 1.129 283 Y CA -0.849 57.292 58.100 0.067 0.000 1.040 283 Y CB 0.543 39.042 38.460 0.066 0.000 1.310 283 Y HN 0.490 nan 8.280 nan 0.000 0.460 284 S N 0.239 116.083 115.700 0.240 0.000 2.560 284 S HA 0.327 4.798 4.470 0.001 0.000 0.284 284 S C 0.970 175.690 174.600 0.200 0.000 1.327 284 S CA 0.341 58.685 58.200 0.240 0.000 1.055 284 S CB 0.216 63.609 63.200 0.322 0.000 0.868 284 S HN 1.238 nan 8.310 nan 0.000 0.506 285 G N 3.541 112.400 108.800 0.098 0.000 3.371 285 G HA2 0.319 4.280 3.960 0.001 0.000 0.248 285 G HA3 0.319 4.280 3.960 0.001 0.000 0.248 285 G C -0.388 174.509 174.900 -0.004 0.000 1.161 285 G CA -0.330 44.806 45.100 0.060 0.000 0.796 285 G HN 0.582 nan 8.290 nan 0.000 0.539 286 F N 0.293 120.442 119.950 0.331 0.000 2.427 286 F HA 0.437 4.965 4.527 0.001 0.000 0.348 286 F C 0.245 176.184 175.800 0.231 0.000 1.125 286 F CA -0.943 57.241 58.000 0.308 0.000 0.989 286 F CB 2.089 41.240 39.000 0.252 0.000 1.165 286 F HN -0.052 nan 8.300 nan 0.000 0.442 287 Q N 6.475 126.485 119.800 0.351 0.000 2.333 287 Q HA 0.439 4.780 4.340 0.001 0.000 0.265 287 Q C -2.682 173.425 176.000 0.178 0.000 0.989 287 Q CA -2.211 53.725 55.803 0.221 0.000 0.842 287 Q CB 2.339 31.168 28.738 0.153 0.000 1.262 287 Q HN 0.240 nan 8.270 nan 0.000 0.451 291 H N 0.293 119.335 119.070 -0.046 0.000 2.549 291 H HA 0.419 4.976 4.556 0.001 0.000 0.279 291 H C 0.480 175.799 175.328 -0.015 0.000 1.018 291 H CA 0.957 56.989 56.048 -0.028 0.000 1.175 291 H CB 1.151 30.901 29.762 -0.021 0.000 1.485 291 H HN 0.308 nan 8.280 nan 0.000 0.543 298 H N -1.420 117.579 119.070 -0.119 0.000 2.797 298 H HA 0.549 5.106 4.556 0.002 0.000 0.362 298 H C -0.888 174.254 175.328 -0.310 0.000 1.183 298 H CA -0.590 55.346 56.048 -0.187 0.000 1.197 298 H CB 0.825 30.439 29.762 -0.247 0.000 1.835 298 H HN -0.304 nan 8.280 nan 0.000 0.567 299 F N 0.859 120.762 119.950 -0.078 0.000 2.396 299 F HA 0.244 4.771 4.527 0.001 0.000 0.343 299 F C -0.271 175.369 175.800 -0.267 0.000 1.104 299 F CA -0.407 57.546 58.000 -0.078 0.000 1.161 299 F CB 0.648 39.654 39.000 0.010 0.000 1.146 299 F HN 0.310 nan 8.300 nan 0.000 0.522 300 F N 4.621 124.659 119.950 0.147 0.000 2.361 300 F HA 0.425 4.952 4.527 0.001 0.000 0.364 300 F C -0.025 175.778 175.800 0.004 0.000 1.120 300 F CA -0.593 57.447 58.000 0.067 0.000 1.102 300 F CB 0.497 39.508 39.000 0.019 0.000 1.183 300 F HN 0.161 nan 8.300 nan 0.000 0.476 301 I N 3.521 124.092 120.570 0.001 0.000 2.330 301 I HA 0.382 4.553 4.170 0.001 0.000 0.286 301 I C 0.818 176.809 176.117 -0.211 0.000 1.025 301 I CA -0.168 60.990 61.300 -0.236 0.000 1.197 301 I CB 0.803 38.420 38.000 -0.637 0.000 1.358 301 I HN 0.745 nan 8.210 nan 0.000 0.467 302 G N 3.419 112.073 108.800 -0.244 0.000 2.829 302 G HA2 -0.002 3.959 3.960 0.001 0.000 0.173 302 G HA3 -0.002 3.959 3.960 0.001 0.000 0.173 302 G C 0.561 175.335 174.900 -0.210 0.000 1.476 302 G CA 0.122 45.089 45.100 -0.221 0.000 1.072 302 G HN 0.565 nan 8.290 nan 0.000 0.577 303 D N -0.580 119.737 120.400 -0.138 0.000 2.084 303 D HA -0.135 4.506 4.640 0.001 0.000 0.196 303 D C 2.277 178.649 176.300 0.120 0.000 0.985 303 D CA 1.731 55.780 54.000 0.081 0.000 0.826 303 D CB -0.310 40.634 40.800 0.240 0.000 0.978 303 D HN 0.286 nan 8.370 nan 0.000 0.456 304 F N -1.129 118.923 119.950 0.171 0.000 2.408 304 F HA 0.020 4.548 4.527 0.002 0.000 0.300 304 F C 1.908 177.833 175.800 0.208 0.000 1.090 304 F CA 0.186 58.270 58.000 0.142 0.000 1.427 304 F CB -0.823 38.276 39.000 0.164 0.000 1.070 304 F HN 0.003 nan 8.300 nan 0.000 0.549 305 F N 1.504 121.419 119.950 -0.057 0.000 2.118 305 F HA -0.051 4.476 4.527 0.001 0.000 0.293 305 F C 2.101 177.973 175.800 0.120 0.000 1.102 305 F CA 1.457 59.524 58.000 0.113 0.000 1.247 305 F CB -0.481 38.464 39.000 -0.092 0.000 1.017 305 F HN -0.166 nan 8.300 nan 0.000 0.475 306 V N 0.548 120.663 119.914 0.336 0.000 2.594 306 V HA -0.274 3.847 4.120 0.001 0.000 0.253 306 V C 1.784 177.918 176.094 0.067 0.000 1.069 306 V CA 1.885 64.340 62.300 0.259 0.000 1.082 306 V CB -0.879 31.119 31.823 0.293 0.000 0.680 306 V HN 0.309 nan 8.190 nan 0.000 0.469 307 D N -0.517 119.855 120.400 -0.047 0.000 2.228 307 D HA -0.163 4.478 4.640 0.001 0.000 0.203 307 D C 1.919 177.796 176.300 -0.706 0.000 0.988 307 D CA 1.467 55.244 54.000 -0.371 0.000 0.864 307 D CB -0.120 40.349 40.800 -0.552 0.000 0.928 307 D HN 0.584 nan 8.370 nan 0.000 0.469 308 H N -2.665 116.206 119.070 -0.331 0.000 3.017 308 H HA 0.122 4.679 4.556 0.002 0.000 0.255 308 H C -0.087 174.846 175.328 -0.658 0.000 0.990 308 H CA 0.073 55.771 56.048 -0.584 0.000 1.205 308 H CB 0.595 29.845 29.762 -0.853 0.000 1.460 308 H HN 0.167 nan 8.280 nan 0.000 0.478 309 Y N 0.563 120.793 120.300 -0.116 0.000 2.376 309 Y HA 0.151 4.702 4.550 0.001 0.000 0.326 309 Y C -0.333 175.688 175.900 0.202 0.000 0.970 309 Y CA -1.217 56.867 58.100 -0.027 0.000 1.248 309 Y CB 0.647 38.860 38.460 -0.410 0.000 1.117 309 Y HN 0.005 nan 8.280 nan 0.000 0.476 310 Y N 2.703 123.198 120.300 0.326 0.000 2.881 310 Y HA -0.001 4.550 4.550 0.001 0.000 0.335 310 Y C 0.047 176.167 175.900 0.366 0.000 1.263 310 Y CA 0.628 58.935 58.100 0.344 0.000 1.572 310 Y CB 0.453 39.138 38.460 0.374 0.000 1.237 310 Y HN 0.501 nan 8.280 nan 0.000 0.568 311 S N 6.058 121.780 115.700 0.036 0.000 2.552 311 S HA 0.217 4.688 4.470 0.001 0.000 0.314 311 S C -0.910 173.524 174.600 -0.277 0.000 1.099 311 S CA -0.980 57.142 58.200 -0.129 0.000 1.070 311 S CB 1.264 64.419 63.200 -0.075 0.000 0.998 311 S HN 0.688 nan 8.310 nan 0.000 0.474 312 E N 3.055 123.074 120.200 -0.303 0.000 2.113 312 E HA 0.362 4.713 4.350 0.001 0.000 0.273 312 E C -1.469 174.750 176.600 -0.636 0.000 0.924 312 E CA -0.638 55.628 56.400 -0.224 0.000 0.764 312 E CB 0.505 30.332 29.700 0.212 0.000 1.104 312 E HN 0.421 nan 8.360 nan 0.000 0.406 313 F N 3.957 123.350 119.950 -0.928 0.000 2.375 313 F HA 0.272 4.800 4.527 0.001 0.000 0.362 313 F C 0.634 175.963 175.800 -0.786 0.000 1.129 313 F CA -0.794 56.396 58.000 -1.351 0.000 1.154 313 F CB 0.638 38.171 39.000 -2.445 0.000 1.205 313 F HN 0.346 nan 8.300 nan 0.000 0.513 314 N N 4.162 122.752 118.700 -0.182 0.000 2.518 314 N HA -0.001 4.740 4.740 0.001 0.000 0.254 314 N C 0.444 176.214 175.510 0.433 0.000 0.979 314 N CA -0.325 52.807 53.050 0.136 0.000 0.930 314 N CB 0.727 39.247 38.487 0.054 0.000 1.152 314 N HN 0.870 nan 8.380 nan 0.000 0.505 315 W N 4.189 125.734 121.300 0.409 0.000 2.441 315 W HA -0.032 4.628 4.660 -0.000 0.000 0.302 315 W C 1.387 178.025 176.519 0.198 0.000 1.191 315 W CA 0.851 58.425 57.345 0.383 0.000 1.327 315 W CB 0.269 29.962 29.460 0.387 0.000 1.128 315 W HN 0.649 nan 8.180 nan 0.000 0.522 316 E N 0.528 120.799 120.200 0.118 0.000 2.038 316 E HA -0.251 4.100 4.350 0.001 0.000 0.195 316 E C 1.402 177.918 176.600 -0.140 0.000 1.000 316 E CA 1.405 57.772 56.400 -0.055 0.000 0.803 316 E CB -0.339 29.412 29.700 0.084 0.000 0.750 316 E HN 0.122 nan 8.360 nan 0.000 0.448 317 N N 0.495 119.154 118.700 -0.069 0.000 2.336 317 N HA -0.015 4.726 4.740 0.001 0.000 0.189 317 N C -0.226 175.219 175.510 -0.109 0.000 1.113 317 N CA 0.268 53.256 53.050 -0.103 0.000 0.858 317 N CB 0.491 38.909 38.487 -0.114 0.000 0.970 317 N HN 0.098 nan 8.380 nan 0.000 0.471 318 K N 0.213 120.554 120.400 -0.098 0.000 3.125 318 K HA -0.157 4.164 4.320 0.001 0.000 0.268 318 K C -0.893 175.730 176.600 0.038 0.000 1.078 318 K CA 0.858 57.102 56.287 -0.073 0.000 0.775 318 K CB -1.717 30.677 32.500 -0.175 0.000 1.253 318 K HN 0.453 nan 8.250 nan 0.000 0.486 319 T N -2.821 111.779 114.554 0.076 0.000 2.883 319 T HA 0.742 5.092 4.350 0.001 0.000 0.296 319 T C -0.230 174.456 174.700 -0.025 0.000 1.117 319 T CA -1.327 60.794 62.100 0.035 0.000 1.006 319 T CB 1.583 70.432 68.868 -0.031 0.000 1.191 319 T HN -0.011 nan 8.240 nan 0.000 0.508 320 M N 1.480 120.976 119.600 -0.173 0.000 2.404 320 M HA 0.610 5.091 4.480 0.001 0.000 0.338 320 M C 0.371 176.280 176.300 -0.651 0.000 1.150 320 M CA -0.370 54.587 55.300 -0.573 0.000 1.016 320 M CB 1.537 33.665 32.600 -0.787 0.000 1.672 320 M HN 1.103 nan 8.290 nan 0.000 0.448 321 G N 2.660 110.927 108.800 -0.888 0.000 2.513 321 G HA2 0.777 4.738 3.960 0.001 0.000 0.317 321 G HA3 0.777 4.738 3.960 0.001 0.000 0.317 321 G C -1.734 172.265 174.900 -1.503 0.000 1.277 321 G CA -0.245 44.329 45.100 -0.878 0.000 0.955 321 G HN 0.481 nan 8.290 nan 0.000 0.484 322 F N 0.339 119.591 119.950 -1.163 0.000 2.576 322 F HA 0.858 5.387 4.527 0.003 0.000 0.313 322 F C 0.569 176.023 175.800 -0.577 0.000 1.078 322 F CA -0.649 56.917 58.000 -0.724 0.000 0.921 322 F CB 2.936 41.498 39.000 -0.729 0.000 1.232 322 F HN 0.817 nan 8.300 nan 0.000 0.459 323 G N 0.801 109.809 108.800 0.348 0.000 2.601 323 G HA2 0.473 4.434 3.960 0.001 0.000 0.291 323 G HA3 0.473 4.434 3.960 0.001 0.000 0.291 323 G C -1.773 173.497 174.900 0.617 0.000 1.456 323 G CA -1.256 44.163 45.100 0.533 0.000 0.804 323 G HN 0.519 nan 8.290 nan 0.000 0.499 324 R N 0.504 121.288 120.500 0.473 0.000 2.522 324 R HA 0.332 4.673 4.340 0.001 0.000 0.284 324 R C 0.673 177.121 176.300 0.247 0.000 1.032 324 R CA 0.223 56.511 56.100 0.313 0.000 1.049 324 R CB 0.626 31.037 30.300 0.185 0.000 0.956 324 R HN 0.601 nan 8.270 nan 0.000 0.422 325 S N 1.143 116.950 115.700 0.179 0.000 2.537 325 S HA 0.181 4.652 4.470 0.001 0.000 0.275 325 S C 0.334 174.999 174.600 0.109 0.000 1.272 325 S CA -1.056 57.262 58.200 0.198 0.000 1.050 325 S CB 1.623 64.943 63.200 0.200 0.000 0.961 325 S HN 0.305 nan 8.310 nan 0.000 0.496 326 V N 4.116 124.102 119.914 0.121 0.000 2.393 326 V HA 0.064 4.185 4.120 0.001 0.000 0.257 326 V C 0.811 176.956 176.094 0.085 0.000 1.040 326 V CA 0.086 62.433 62.300 0.079 0.000 1.097 326 V CB -1.540 30.308 31.823 0.041 0.000 1.101 326 V HN 0.882 nan 8.190 nan 0.000 0.479 327 E N 0.000 120.223 120.200 0.038 0.000 2.725 327 E HA 0.000 4.351 4.350 0.001 0.000 0.291 327 E CA 0.000 56.398 56.400 -0.004 0.000 0.976 327 E CB 0.000 29.676 29.700 -0.040 0.000 0.812 327 E HN 0.000 nan 8.360 nan 0.000 0.440