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 1tks_1_B DATA FIRST_RESID 3 DATA SEQUENCE NIFTPIEEAL EAYKNGEFLI VMDDEDRENE GDLIMAAELI TQEKMAFLVR DATA SEQUENCE YSSGYVCVPL SEERANQLEL PPMLAXXXXX XGTAYTITCD FAEGTTTGIS DATA SEQUENCE AHDRALTTRS LANPNSKPQD FIKPGHILPL RAVPGLLKKR RGHTEAAVQL DATA SEQUENCE STLAGLQPAG VICELVRDED GLMMRLDDCI QFGKKHGIKI ININQLVEYI DATA SEQUENCE SK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.468 175.510 -0.069 0.000 1.280 3 N CA 0.000 53.041 53.050 -0.014 0.000 0.885 3 N CB 0.000 38.479 38.487 -0.013 0.000 1.341 4 I N -0.385 120.114 120.570 -0.119 0.000 3.739 4 I HA 0.355 4.702 4.170 0.295 0.000 0.272 4 I C -0.445 175.407 176.117 -0.442 0.000 1.167 4 I CA 0.166 61.256 61.300 -0.350 0.000 1.386 4 I CB 0.257 37.900 38.000 -0.595 0.000 1.490 4 I HN -0.204 nan 8.210 nan 0.000 0.452 5 F N 1.386 121.343 119.950 0.011 0.000 2.404 5 F HA 0.317 5.020 4.527 0.293 0.000 0.339 5 F C 0.660 176.461 175.800 0.002 0.000 1.105 5 F CA -0.624 57.381 58.000 0.007 0.000 1.087 5 F CB 1.042 40.044 39.000 0.003 0.000 1.143 5 F HN -0.252 nan 8.300 nan 0.000 0.491 6 T N 4.406 119.062 114.554 0.171 0.000 2.884 6 T HA 0.202 4.729 4.350 0.295 0.000 0.298 6 T C -2.384 172.356 174.700 0.066 0.000 0.998 6 T CA -1.093 61.060 62.100 0.088 0.000 1.124 6 T CB 0.622 69.528 68.868 0.063 0.000 0.931 6 T HN 0.203 nan 8.240 nan 0.000 0.531 7 P HA 0.100 nan 4.420 nan 0.000 0.266 7 P C 0.742 178.001 177.300 -0.068 0.000 1.195 7 P CA -0.293 62.807 63.100 -0.001 0.000 0.768 7 P CB 0.363 32.067 31.700 0.006 0.000 0.838 8 I N 2.569 123.046 120.570 -0.154 0.000 2.145 8 I HA -0.280 4.067 4.170 0.295 0.000 0.244 8 I C 2.006 177.917 176.117 -0.344 0.000 1.075 8 I CA 1.778 62.881 61.300 -0.328 0.000 1.332 8 I CB -0.977 36.614 38.000 -0.681 0.000 1.033 8 I HN 0.517 nan 8.210 nan 0.000 0.410 9 E N -0.085 119.934 120.200 -0.301 0.000 2.110 9 E HA -0.211 4.316 4.350 0.295 0.000 0.193 9 E C 2.042 178.589 176.600 -0.088 0.000 0.988 9 E CA 1.036 57.330 56.400 -0.178 0.000 0.804 9 E CB -0.133 29.532 29.700 -0.059 0.000 0.745 9 E HN 0.511 nan 8.360 nan 0.000 0.458 10 E N 0.565 120.730 120.200 -0.059 0.000 2.107 10 E HA -0.105 4.422 4.350 0.295 0.000 0.191 10 E C 2.035 178.625 176.600 -0.016 0.000 0.982 10 E CA 0.867 57.253 56.400 -0.023 0.000 0.809 10 E CB -0.206 29.489 29.700 -0.007 0.000 0.756 10 E HN 0.220 nan 8.360 nan 0.000 0.459 11 A N 1.296 124.096 122.820 -0.033 0.000 1.930 11 A HA -0.096 4.401 4.320 0.295 0.000 0.217 11 A C 2.364 179.951 177.584 0.005 0.000 1.175 11 A CA 0.865 52.900 52.037 -0.005 0.000 0.627 11 A CB -0.632 18.355 19.000 -0.023 0.000 0.815 11 A HN 0.161 nan 8.150 nan 0.000 0.443 12 L N -0.628 120.560 121.223 -0.058 0.000 2.093 12 L HA -0.154 4.363 4.340 0.295 0.000 0.208 12 L C 2.591 179.487 176.870 0.043 0.000 1.085 12 L CA 1.102 55.919 54.840 -0.039 0.000 0.755 12 L CB -0.497 41.499 42.059 -0.104 0.000 0.904 12 L HN 0.340 nan 8.230 nan 0.000 0.435 13 E N 0.273 120.484 120.200 0.019 0.000 2.106 13 E HA -0.180 4.347 4.350 0.295 0.000 0.192 13 E C 2.290 178.914 176.600 0.040 0.000 0.984 13 E CA 1.342 57.758 56.400 0.027 0.000 0.806 13 E CB -0.149 29.557 29.700 0.010 0.000 0.750 13 E HN 0.459 nan 8.360 nan 0.000 0.458 14 A N 0.443 123.292 122.820 0.049 0.000 1.902 14 A HA -0.203 4.294 4.320 0.295 0.000 0.217 14 A C 2.142 179.762 177.584 0.059 0.000 1.181 14 A CA 1.359 53.423 52.037 0.045 0.000 0.623 14 A CB -0.840 18.193 19.000 0.055 0.000 0.818 14 A HN 0.323 nan 8.150 nan 0.000 0.443 15 Y N 0.447 120.727 120.300 -0.034 0.000 2.181 15 Y HA -0.185 4.541 4.550 0.293 0.000 0.288 15 Y C 2.381 178.248 175.900 -0.055 0.000 1.146 15 Y CA 2.275 60.348 58.100 -0.045 0.000 1.164 15 Y CB -0.115 38.324 38.460 -0.035 0.000 0.982 15 Y HN 0.308 nan 8.280 nan 0.000 0.515 16 K N 0.242 120.732 120.400 0.150 0.000 2.147 16 K HA -0.215 4.282 4.320 0.295 0.000 0.205 16 K C 1.419 178.005 176.600 -0.024 0.000 1.049 16 K CA 1.558 57.885 56.287 0.066 0.000 0.936 16 K CB -0.366 32.170 32.500 0.061 0.000 0.722 16 K HN 0.408 nan 8.250 nan 0.000 0.446 17 N N -0.759 117.921 118.700 -0.034 0.000 2.370 17 N HA -0.002 4.915 4.740 0.295 0.000 0.198 17 N C -0.007 175.436 175.510 -0.112 0.000 1.156 17 N CA 0.374 53.389 53.050 -0.059 0.000 0.839 17 N CB 0.332 38.796 38.487 -0.038 0.000 0.989 17 N HN 0.402 nan 8.380 nan 0.000 0.468 18 G N 0.823 109.515 108.800 -0.180 0.000 2.136 18 G HA2 -0.254 3.883 3.960 0.295 0.000 0.242 18 G HA3 -0.254 3.883 3.960 0.295 0.000 0.242 18 G C -0.305 174.405 174.900 -0.317 0.000 0.989 18 G CA -0.035 44.903 45.100 -0.270 0.000 0.682 18 G HN 0.461 nan 8.290 nan 0.000 0.522 19 E N -0.946 119.109 120.200 -0.240 0.000 2.314 19 E HA 0.631 5.158 4.350 0.295 0.000 0.262 19 E C -0.039 176.441 176.600 -0.201 0.000 1.093 19 E CA -0.799 55.496 56.400 -0.175 0.000 0.908 19 E CB 0.887 30.565 29.700 -0.038 0.000 1.091 19 E HN 0.190 nan 8.360 nan 0.000 0.425 20 F N 0.751 120.678 119.950 -0.039 0.000 2.370 20 F HA 0.341 5.043 4.527 0.292 0.000 0.319 20 F C 0.252 176.111 175.800 0.098 0.000 1.129 20 F CA -0.394 57.626 58.000 0.034 0.000 1.109 20 F CB 0.677 39.734 39.000 0.094 0.000 1.262 20 F HN 0.073 nan 8.300 nan 0.000 0.534 21 L N 2.752 124.214 121.223 0.398 0.000 2.431 21 L HA 0.474 4.990 4.340 0.295 0.000 0.266 21 L C -0.959 176.054 176.870 0.238 0.000 0.978 21 L CA -0.740 54.267 54.840 0.278 0.000 0.822 21 L CB 2.327 44.540 42.059 0.257 0.000 1.310 21 L HN 0.430 nan 8.230 nan 0.000 0.409 22 I N 3.105 123.786 120.570 0.185 0.000 2.342 22 I HA 0.309 4.656 4.170 0.295 0.000 0.291 22 I C -0.517 175.664 176.117 0.107 0.000 1.010 22 I CA -0.546 60.836 61.300 0.135 0.000 1.308 22 I CB 1.584 39.667 38.000 0.138 0.000 1.400 22 I HN 0.172 nan 8.210 nan 0.000 0.488 23 V N 7.293 127.234 119.914 0.046 0.000 2.448 23 V HA 0.469 4.766 4.120 0.295 0.000 0.295 23 V C 0.128 176.177 176.094 -0.076 0.000 1.025 23 V CA -0.657 61.622 62.300 -0.035 0.000 0.859 23 V CB 1.572 33.310 31.823 -0.142 0.000 0.988 23 V HN 0.588 nan 8.190 nan 0.000 0.431 24 M N 1.813 121.408 119.600 -0.008 0.000 2.705 24 M HA 0.542 5.199 4.480 0.295 0.000 0.311 24 M C 0.722 177.011 176.300 -0.019 0.000 1.214 24 M CA -0.790 54.535 55.300 0.042 0.000 0.920 24 M CB 1.179 33.874 32.600 0.158 0.000 1.687 24 M HN 0.422 nan 8.290 nan 0.000 0.481 25 D N 1.045 121.489 120.400 0.073 0.000 2.097 25 D HA -0.087 4.730 4.640 0.295 0.000 0.197 25 D C 0.267 176.549 176.300 -0.029 0.000 0.984 25 D CA 1.792 55.832 54.000 0.067 0.000 0.826 25 D CB 0.293 41.159 40.800 0.110 0.000 0.973 25 D HN 0.751 nan 8.370 nan 0.000 0.460 26 D N -1.895 118.478 120.400 -0.045 0.000 3.455 26 D HA 0.094 4.911 4.640 0.295 0.000 0.320 26 D C 0.307 176.519 176.300 -0.146 0.000 1.401 26 D CA -0.512 53.411 54.000 -0.128 0.000 0.982 26 D CB 0.100 40.858 40.800 -0.070 0.000 1.397 26 D HN -0.183 nan 8.370 nan 0.000 0.607 27 E N -0.625 119.502 120.200 -0.121 0.000 2.481 27 E HA 0.043 4.570 4.350 0.295 0.000 0.195 27 E C -0.482 176.215 176.600 0.162 0.000 1.047 27 E CA 0.079 56.508 56.400 0.048 0.000 0.867 27 E CB -0.096 29.641 29.700 0.062 0.000 0.858 27 E HN 0.346 nan 8.360 nan 0.000 0.513 28 D N 0.947 121.400 120.400 0.089 0.000 2.493 28 D HA -0.062 4.755 4.640 0.295 0.000 0.240 28 D C 1.202 177.563 176.300 0.101 0.000 1.142 28 D CA 0.114 54.163 54.000 0.082 0.000 0.872 28 D CB 0.697 41.529 40.800 0.053 0.000 1.173 28 D HN -0.163 nan 8.370 nan 0.000 0.467 29 R N 2.896 123.445 120.500 0.081 0.000 2.152 29 R HA -0.124 4.393 4.340 0.295 0.000 0.232 29 R C 1.091 177.425 176.300 0.056 0.000 1.117 29 R CA 0.980 57.121 56.100 0.068 0.000 0.981 29 R CB -0.195 30.133 30.300 0.047 0.000 0.870 29 R HN 0.678 nan 8.270 nan 0.000 0.451 30 E N 0.409 120.639 120.200 0.050 0.000 2.481 30 E HA 0.013 4.540 4.350 0.295 0.000 0.195 30 E C -0.090 176.538 176.600 0.046 0.000 1.047 30 E CA -0.218 56.206 56.400 0.040 0.000 0.867 30 E CB -0.047 29.671 29.700 0.030 0.000 0.858 30 E HN 0.438 nan 8.360 nan 0.000 0.513 31 N N 1.945 120.683 118.700 0.064 0.000 2.441 31 N HA -0.010 4.907 4.740 0.295 0.000 0.251 31 N C -0.382 175.172 175.510 0.072 0.000 1.242 31 N CA 0.349 53.444 53.050 0.075 0.000 0.898 31 N CB 0.554 39.101 38.487 0.100 0.000 1.100 31 N HN 0.061 nan 8.380 nan 0.000 0.443 32 E N 0.262 120.507 120.200 0.074 0.000 2.191 32 E HA 0.313 4.840 4.350 0.295 0.000 0.278 32 E C -0.106 176.551 176.600 0.094 0.000 0.972 32 E CA -0.841 55.596 56.400 0.062 0.000 0.804 32 E CB 1.477 31.202 29.700 0.042 0.000 1.110 32 E HN 0.537 nan 8.360 nan 0.000 0.394 33 G N 2.279 111.113 108.800 0.057 0.000 2.367 33 G HA2 0.318 4.455 3.960 0.295 0.000 0.314 33 G HA3 0.318 4.455 3.960 0.295 0.000 0.314 33 G C -0.733 174.188 174.900 0.035 0.000 1.130 33 G CA -0.411 44.722 45.100 0.054 0.000 0.864 33 G HN 0.362 nan 8.290 nan 0.000 0.486 34 D N 0.367 120.803 120.400 0.059 0.000 2.342 34 D HA 0.392 5.209 4.640 0.295 0.000 0.243 34 D C -0.122 176.204 176.300 0.043 0.000 1.019 34 D CA -0.278 53.761 54.000 0.066 0.000 0.864 34 D CB 2.394 43.303 40.800 0.182 0.000 1.315 34 D HN 0.128 nan 8.370 nan 0.000 0.468 35 L N 2.110 123.349 121.223 0.028 0.000 2.292 35 L HA 0.512 5.029 4.340 0.295 0.000 0.284 35 L C -0.185 176.823 176.870 0.230 0.000 1.065 35 L CA -0.357 54.525 54.840 0.070 0.000 0.806 35 L CB 0.659 42.625 42.059 -0.156 0.000 1.175 35 L HN 0.184 nan 8.230 nan 0.000 0.431 36 I N 4.679 125.466 120.570 0.361 0.000 2.619 36 I HA 0.522 4.869 4.170 0.295 0.000 0.292 36 I C -0.398 175.952 176.117 0.389 0.000 1.100 36 I CA -0.565 60.951 61.300 0.359 0.000 1.043 36 I CB 2.166 40.325 38.000 0.265 0.000 1.239 36 I HN 0.660 nan 8.210 nan 0.000 0.420 37 M N 3.670 123.368 119.600 0.162 0.000 2.721 37 M HA 0.829 5.486 4.480 0.295 0.000 0.271 37 M C -1.295 174.770 176.300 -0.392 0.000 1.259 37 M CA -0.780 54.312 55.300 -0.348 0.000 0.835 37 M CB 2.061 34.219 32.600 -0.737 0.000 1.689 37 M HN 0.482 nan 8.290 nan 0.000 0.470 38 A N 1.220 123.565 122.820 -0.792 0.000 2.524 38 A HA 0.544 5.041 4.320 0.295 0.000 0.250 38 A C 1.163 178.626 177.584 -0.202 0.000 1.078 38 A CA 0.305 52.114 52.037 -0.379 0.000 0.761 38 A CB -0.121 18.641 19.000 -0.397 0.000 1.012 38 A HN 1.218 nan 8.150 nan 0.000 0.500 39 A N 2.331 125.105 122.820 -0.076 0.000 1.908 39 A HA -0.178 4.319 4.320 0.295 0.000 0.218 39 A C 1.840 179.375 177.584 -0.081 0.000 1.181 39 A CA 1.712 53.715 52.037 -0.057 0.000 0.627 39 A CB -0.547 18.444 19.000 -0.015 0.000 0.818 39 A HN 0.977 nan 8.150 nan 0.000 0.445 40 E N -0.135 120.018 120.200 -0.078 0.000 2.409 40 E HA -0.042 4.484 4.350 0.295 0.000 0.198 40 E C 1.256 177.792 176.600 -0.108 0.000 1.024 40 E CA 0.907 57.257 56.400 -0.082 0.000 0.861 40 E CB -0.275 29.389 29.700 -0.059 0.000 0.788 40 E HN 0.633 nan 8.360 nan 0.000 0.521 41 L N 0.729 121.863 121.223 -0.147 0.000 2.693 41 L HA 0.345 4.862 4.340 0.295 0.000 0.235 41 L C 1.076 177.834 176.870 -0.185 0.000 1.127 41 L CA -0.473 54.265 54.840 -0.169 0.000 0.914 41 L CB 0.471 42.401 42.059 -0.215 0.000 1.193 41 L HN 0.143 nan 8.230 nan 0.000 0.502 42 I N 2.030 122.495 120.570 -0.176 0.000 2.505 42 I HA 0.018 4.365 4.170 0.295 0.000 0.287 42 I C 0.900 176.960 176.117 -0.095 0.000 1.104 42 I CA 0.097 61.305 61.300 -0.153 0.000 1.387 42 I CB 0.758 38.695 38.000 -0.104 0.000 1.404 42 I HN 0.165 nan 8.210 nan 0.000 0.528 43 T N 3.147 117.656 114.554 -0.075 0.000 2.862 43 T HA 0.140 4.667 4.350 0.295 0.000 0.276 43 T C 0.778 175.480 174.700 0.002 0.000 0.974 43 T CA -0.492 61.583 62.100 -0.042 0.000 0.966 43 T CB 1.450 70.299 68.868 -0.032 0.000 1.072 43 T HN 0.644 nan 8.240 nan 0.000 0.538 44 Q N 0.296 120.105 119.800 0.015 0.000 2.061 44 Q HA -0.199 4.318 4.340 0.295 0.000 0.204 44 Q C 1.842 177.893 176.000 0.085 0.000 0.984 44 Q CA 2.167 58.003 55.803 0.055 0.000 0.846 44 Q CB -0.439 28.356 28.738 0.096 0.000 0.902 44 Q HN 0.808 nan 8.270 nan 0.000 0.421 45 E N 0.544 120.792 120.200 0.081 0.000 2.077 45 E HA -0.131 4.396 4.350 0.295 0.000 0.193 45 E C 2.036 178.738 176.600 0.171 0.000 0.989 45 E CA 1.348 57.813 56.400 0.109 0.000 0.800 45 E CB -0.069 29.678 29.700 0.078 0.000 0.746 45 E HN 0.323 nan 8.360 nan 0.000 0.452 46 K N -0.347 120.141 120.400 0.147 0.000 2.148 46 K HA -0.056 4.441 4.320 0.295 0.000 0.204 46 K C 2.011 178.848 176.600 0.395 0.000 1.050 46 K CA 1.163 57.608 56.287 0.264 0.000 0.942 46 K CB -0.084 32.450 32.500 0.058 0.000 0.724 46 K HN 0.077 nan 8.250 nan 0.000 0.446 47 M N 0.840 120.580 119.600 0.234 0.000 2.200 47 M HA -0.002 4.655 4.480 0.295 0.000 0.265 47 M C 1.939 178.353 176.300 0.189 0.000 1.066 47 M CA 1.370 56.796 55.300 0.210 0.000 1.127 47 M CB -0.182 32.487 32.600 0.115 0.000 1.379 47 M HN 0.086 nan 8.290 nan 0.000 0.420 48 A N -0.564 122.359 122.820 0.172 0.000 1.933 48 A HA -0.152 4.345 4.320 0.295 0.000 0.218 48 A C 2.132 179.798 177.584 0.137 0.000 1.175 48 A CA 1.656 53.767 52.037 0.123 0.000 0.628 48 A CB -1.295 17.772 19.000 0.112 0.000 0.814 48 A HN 0.635 nan 8.150 nan 0.000 0.444 49 F N 0.036 120.043 119.950 0.095 0.000 2.113 49 F HA -0.114 4.593 4.527 0.300 0.000 0.297 49 F C 1.874 177.716 175.800 0.070 0.000 1.103 49 F CA 1.696 59.765 58.000 0.115 0.000 1.248 49 F CB -0.265 38.850 39.000 0.192 0.000 0.999 49 F HN 0.211 nan 8.300 nan 0.000 0.475 50 L N 0.091 121.455 121.223 0.235 0.000 2.012 50 L HA -0.178 4.339 4.340 0.295 0.000 0.210 50 L C 2.225 179.068 176.870 -0.045 0.000 1.073 50 L CA 1.783 56.645 54.840 0.036 0.000 0.748 50 L CB -1.057 41.133 42.059 0.219 0.000 0.891 50 L HN 0.086 nan 8.230 nan 0.000 0.431 51 V N -0.133 119.777 119.914 -0.007 0.000 2.343 51 V HA -0.275 4.022 4.120 0.295 0.000 0.247 51 V C 2.773 178.779 176.094 -0.146 0.000 1.051 51 V CA 1.870 64.145 62.300 -0.042 0.000 1.036 51 V CB -0.770 31.048 31.823 -0.008 0.000 0.654 51 V HN 0.547 nan 8.190 nan 0.000 0.451 52 R N 0.146 120.491 120.500 -0.258 0.000 2.117 52 R HA -0.186 4.330 4.340 0.295 0.000 0.243 52 R C 1.631 177.545 176.300 -0.644 0.000 1.143 52 R CA 2.012 57.814 56.100 -0.496 0.000 0.968 52 R CB -0.542 29.324 30.300 -0.723 0.000 0.863 52 R HN 0.625 nan 8.270 nan 0.000 0.444 53 Y N -0.309 119.812 120.300 -0.299 0.000 2.555 53 Y HA 0.335 5.063 4.550 0.297 0.000 0.259 53 Y C 0.482 176.210 175.900 -0.287 0.000 1.179 53 Y CA -0.101 57.815 58.100 -0.307 0.000 1.230 53 Y CB 0.522 38.716 38.460 -0.443 0.000 1.146 53 Y HN 0.138 nan 8.280 nan 0.000 0.526 54 S N -1.546 114.089 115.700 -0.109 0.000 2.810 54 S HA 0.245 4.892 4.470 0.295 0.000 0.315 54 S C 1.192 175.770 174.600 -0.037 0.000 1.138 54 S CA -0.083 58.071 58.200 -0.078 0.000 0.889 54 S CB 1.063 64.227 63.200 -0.059 0.000 1.236 54 S HN 0.101 nan 8.310 nan 0.000 0.548 55 S N -0.523 115.177 115.700 -0.000 0.000 2.474 55 S HA 0.246 4.892 4.470 0.295 0.000 0.235 55 S C 1.728 176.366 174.600 0.063 0.000 0.997 55 S CA 1.109 59.325 58.200 0.026 0.000 0.949 55 S CB -1.249 61.979 63.200 0.046 0.000 0.766 55 S HN 2.416 nan 8.310 nan 0.000 0.517 56 G N -0.068 108.773 108.800 0.069 0.000 2.234 56 G HA2 -0.338 3.799 3.960 0.295 0.000 0.260 56 G HA3 -0.338 3.799 3.960 0.295 0.000 0.260 56 G C -0.020 174.974 174.900 0.158 0.000 0.987 56 G CA 0.355 45.507 45.100 0.087 0.000 0.625 56 G HN 0.630 nan 8.290 nan 0.000 0.532 57 Y N 2.353 122.674 120.300 0.035 0.000 2.623 57 Y HA 0.488 5.059 4.550 0.035 0.000 0.341 57 Y C 0.882 176.830 175.900 0.079 0.000 1.292 57 Y CA -0.710 57.422 58.100 0.055 0.000 1.840 57 Y CB -0.024 38.467 38.460 0.053 0.000 1.865 57 Y HN 0.122 nan 8.280 nan 0.000 0.440 58 V N 3.855 123.790 119.914 0.034 0.000 2.479 58 V HA 0.011 4.308 4.120 0.295 0.000 0.281 58 V C 0.361 176.450 176.094 -0.007 0.000 1.031 58 V CA -0.307 62.017 62.300 0.040 0.000 1.038 58 V CB -0.398 31.460 31.823 0.058 0.000 0.981 58 V HN 0.669 nan 8.190 nan 0.000 0.478 59 C N 4.720 124.045 119.300 0.042 0.000 2.454 59 C HA 0.703 5.340 4.460 0.295 0.000 0.336 59 C C 0.228 175.244 174.990 0.045 0.000 1.189 59 C CA -0.724 58.315 59.018 0.036 0.000 1.877 59 C CB 1.616 29.395 27.740 0.064 0.000 2.348 59 C HN 0.609 nan 8.230 nan 0.000 0.508 60 V N 3.638 123.568 119.914 0.026 0.000 2.289 60 V HA 0.269 4.566 4.120 0.295 0.000 0.272 60 V C -2.427 173.673 176.094 0.009 0.000 1.026 60 V CA -1.202 61.112 62.300 0.023 0.000 0.807 60 V CB 1.018 32.848 31.823 0.012 0.000 1.044 60 V HN 0.736 nan 8.190 nan 0.000 0.443 61 P HA 0.295 nan 4.420 nan 0.000 0.267 61 P C -0.689 176.614 177.300 0.004 0.000 1.205 61 P CA 0.435 63.541 63.100 0.008 0.000 0.765 61 P CB 0.604 32.321 31.700 0.029 0.000 0.828 62 L N 1.333 122.550 121.223 -0.011 0.000 2.376 62 L HA 0.479 4.996 4.340 0.295 0.000 0.258 62 L C 0.365 177.227 176.870 -0.014 0.000 1.013 62 L CA -0.997 53.834 54.840 -0.014 0.000 0.822 62 L CB 2.154 44.194 42.059 -0.032 0.000 1.388 62 L HN 0.258 nan 8.230 nan 0.000 0.413 63 S N -0.990 114.704 115.700 -0.010 0.000 2.593 63 S HA 0.166 4.812 4.470 0.295 0.000 0.269 63 S C 0.673 175.264 174.600 -0.015 0.000 1.334 63 S CA -0.498 57.696 58.200 -0.010 0.000 1.015 63 S CB 1.284 64.481 63.200 -0.005 0.000 0.912 63 S HN 0.730 nan 8.310 nan 0.000 0.541 64 E N 0.782 120.974 120.200 -0.013 0.000 2.118 64 E HA -0.209 4.317 4.350 0.295 0.000 0.195 64 E C 1.901 178.494 176.600 -0.012 0.000 0.992 64 E CA 1.433 57.825 56.400 -0.014 0.000 0.804 64 E CB -0.109 29.584 29.700 -0.011 0.000 0.741 64 E HN 0.871 nan 8.360 nan 0.000 0.458 65 E N 0.349 120.544 120.200 -0.008 0.000 2.077 65 E HA -0.240 4.287 4.350 0.295 0.000 0.193 65 E C 2.140 178.736 176.600 -0.007 0.000 0.989 65 E CA 0.898 57.295 56.400 -0.005 0.000 0.800 65 E CB 0.115 29.813 29.700 -0.002 0.000 0.746 65 E HN -0.071 nan 8.360 nan 0.000 0.452 66 R N 0.616 121.111 120.500 -0.010 0.000 2.066 66 R HA -0.028 4.489 4.340 0.295 0.000 0.232 66 R C 1.955 178.238 176.300 -0.028 0.000 1.131 66 R CA 1.690 57.782 56.100 -0.013 0.000 0.955 66 R CB -0.791 29.501 30.300 -0.014 0.000 0.851 66 R HN 0.151 nan 8.270 nan 0.000 0.432 67 A N 0.843 123.642 122.820 -0.035 0.000 1.940 67 A HA -0.181 4.316 4.320 0.295 0.000 0.219 67 A C 1.816 179.377 177.584 -0.038 0.000 1.176 67 A CA 1.841 53.848 52.037 -0.050 0.000 0.631 67 A CB -0.682 18.293 19.000 -0.042 0.000 0.814 67 A HN 0.458 nan 8.150 nan 0.000 0.446 68 N N -0.474 118.213 118.700 -0.021 0.000 2.142 68 N HA -0.176 4.741 4.740 0.295 0.000 0.186 68 N C 1.881 177.387 175.510 -0.006 0.000 1.023 68 N CA 1.546 54.589 53.050 -0.011 0.000 0.852 68 N CB -0.494 37.990 38.487 -0.005 0.000 0.998 68 N HN 0.775 nan 8.380 nan 0.000 0.424 69 Q N 0.480 120.278 119.800 -0.003 0.000 2.124 69 Q HA -0.007 4.510 4.340 0.295 0.000 0.202 69 Q C 1.506 177.515 176.000 0.015 0.000 0.977 69 Q CA 0.930 56.739 55.803 0.010 0.000 0.850 69 Q CB 0.024 28.771 28.738 0.015 0.000 0.901 69 Q HN 0.338 nan 8.270 nan 0.000 0.429 70 L N 0.525 121.742 121.223 -0.010 0.000 2.599 70 L HA 0.076 4.593 4.340 0.295 0.000 0.230 70 L C -0.202 176.652 176.870 -0.026 0.000 1.141 70 L CA 0.229 55.055 54.840 -0.022 0.000 0.877 70 L CB -0.059 41.916 42.059 -0.139 0.000 1.009 70 L HN 0.265 nan 8.230 nan 0.000 0.447 71 E N 0.628 120.819 120.200 -0.015 0.000 2.287 71 E HA -0.207 4.320 4.350 0.295 0.000 0.229 71 E C -0.368 176.216 176.600 -0.027 0.000 1.194 71 E CA 0.138 56.533 56.400 -0.008 0.000 0.704 71 E CB -1.529 28.181 29.700 0.016 0.000 1.216 71 E HN 0.423 nan 8.360 nan 0.000 0.381 72 L N 1.090 122.285 121.223 -0.047 0.000 2.504 72 L HA 0.348 4.865 4.340 0.295 0.000 0.249 72 L C -1.735 175.119 176.870 -0.028 0.000 1.120 72 L CA -1.700 53.107 54.840 -0.054 0.000 0.997 72 L CB 0.250 42.249 42.059 -0.100 0.000 1.349 72 L HN -0.036 nan 8.230 nan 0.000 0.439 73 P HA 0.268 nan 4.420 nan 0.000 0.274 73 P C -2.634 174.671 177.300 0.008 0.000 1.246 73 P CA -1.730 61.368 63.100 -0.002 0.000 0.795 73 P CB 0.082 31.783 31.700 0.002 0.000 1.006 74 P HA 0.075 nan 4.420 nan 0.000 0.265 74 P C 1.387 178.709 177.300 0.037 0.000 1.187 74 P CA 0.281 63.400 63.100 0.032 0.000 0.766 74 P CB 0.174 31.890 31.700 0.027 0.000 0.820 75 M N 2.976 122.612 119.600 0.060 0.000 2.149 75 M HA -0.085 4.572 4.480 0.295 0.000 0.261 75 M C 0.287 176.607 176.300 0.032 0.000 1.064 75 M CA 1.687 57.014 55.300 0.045 0.000 1.102 75 M CB -0.002 32.633 32.600 0.058 0.000 1.369 75 M HN 0.168 nan 8.290 nan 0.000 0.408 76 L N 1.446 122.694 121.223 0.041 0.000 2.294 76 L HA 0.517 5.034 4.340 0.295 0.000 0.283 76 L C -0.140 176.745 176.870 0.024 0.000 1.015 76 L CA -0.260 54.597 54.840 0.029 0.000 0.831 76 L CB 0.644 42.724 42.059 0.035 0.000 1.217 76 L HN 0.155 nan 8.230 nan 0.000 0.420 85 T N 0.424 114.884 114.554 -0.157 0.000 4.156 85 T HA -0.029 4.498 4.350 0.295 0.000 0.387 85 T C 1.883 176.381 174.700 -0.338 0.000 1.412 85 T CA 3.607 65.656 62.100 -0.085 0.000 1.836 85 T CB -0.886 68.036 68.868 0.090 0.000 1.324 85 T HN 2.501 nan 8.240 nan 0.000 0.397 86 A N -1.221 121.555 122.820 -0.073 0.000 2.826 86 A HA -0.161 4.336 4.320 0.295 0.000 0.274 86 A C 0.239 177.770 177.584 -0.089 0.000 1.443 86 A CA 1.906 53.900 52.037 -0.073 0.000 0.833 86 A CB -2.616 16.322 19.000 -0.105 0.000 1.023 86 A HN 1.035 nan 8.150 nan 0.000 0.600 87 Y N 0.324 120.631 120.300 0.012 0.000 2.357 87 Y HA 0.451 5.173 4.550 0.287 0.000 0.340 87 Y C 1.576 177.472 175.900 -0.007 0.000 1.260 87 Y CA 0.886 58.989 58.100 0.005 0.000 1.425 87 Y CB 0.551 39.023 38.460 0.018 0.000 1.326 87 Y HN 0.636 nan 8.280 nan 0.000 0.580 88 T N -1.167 113.478 114.554 0.152 0.000 2.938 88 T HA 0.625 5.152 4.350 0.295 0.000 0.285 88 T C -0.248 174.485 174.700 0.055 0.000 1.028 88 T CA -1.009 61.130 62.100 0.067 0.000 1.005 88 T CB 0.746 69.622 68.868 0.014 0.000 1.157 88 T HN 0.436 nan 8.240 nan 0.000 0.550 89 I N 2.637 123.218 120.570 0.019 0.000 2.752 89 I HA 0.159 4.506 4.170 0.295 0.000 0.287 89 I C 1.580 177.692 176.117 -0.009 0.000 1.188 89 I CA -0.432 60.869 61.300 0.002 0.000 1.427 89 I CB 0.508 38.506 38.000 -0.003 0.000 1.365 89 I HN 0.892 nan 8.210 nan 0.000 0.585 90 T N 2.807 117.347 114.554 -0.023 0.000 2.766 90 T HA 0.451 4.978 4.350 0.295 0.000 0.295 90 T C -0.127 174.569 174.700 -0.008 0.000 1.024 90 T CA -0.767 61.314 62.100 -0.031 0.000 1.018 90 T CB 1.220 70.045 68.868 -0.071 0.000 1.002 90 T HN 0.916 nan 8.240 nan 0.000 0.532 91 C N -0.367 118.948 119.300 0.024 0.000 3.311 91 C HA 0.821 5.458 4.460 0.295 0.000 0.325 91 C C -2.011 173.093 174.990 0.190 0.000 1.352 91 C CA -0.987 58.091 59.018 0.100 0.000 1.308 91 C CB 1.264 29.054 27.740 0.083 0.000 1.619 91 C HN 0.920 nan 8.230 nan 0.000 0.469 92 D N 0.501 121.064 120.400 0.271 0.000 2.879 92 D HA 0.461 5.277 4.640 0.295 0.000 0.236 92 D C -1.268 175.242 176.300 0.350 0.000 1.171 92 D CA -0.095 54.083 54.000 0.296 0.000 0.868 92 D CB 1.890 42.828 40.800 0.230 0.000 1.598 92 D HN 0.611 nan 8.370 nan 0.000 0.497 93 F N 2.072 122.102 119.950 0.134 0.000 2.504 93 F HA 0.366 5.068 4.527 0.291 0.000 0.369 93 F C 1.232 176.967 175.800 -0.108 0.000 1.082 93 F CA -0.402 57.500 58.000 -0.164 0.000 1.216 93 F CB 0.935 39.821 39.000 -0.191 0.000 1.108 93 F HN 0.486 nan 8.300 nan 0.000 0.554 94 A N 4.385 126.844 122.820 -0.601 0.000 1.835 94 A HA -0.180 4.317 4.320 0.295 0.000 0.215 94 A C 1.034 178.404 177.584 -0.357 0.000 1.199 94 A CA 1.114 52.911 52.037 -0.400 0.000 0.615 94 A CB -0.905 17.862 19.000 -0.389 0.000 0.838 94 A HN 0.774 nan 8.150 nan 0.000 0.444 95 E N -0.762 119.089 120.200 -0.581 0.000 2.265 95 E HA 0.370 4.897 4.350 0.295 0.000 0.272 95 E C 0.754 177.356 176.600 0.002 0.000 1.067 95 E CA 0.455 56.701 56.400 -0.257 0.000 0.900 95 E CB -0.138 29.416 29.700 -0.244 0.000 1.017 95 E HN 0.802 nan 8.360 nan 0.000 0.431 96 G N 3.281 112.118 108.800 0.061 0.000 2.201 96 G HA2 -0.239 3.898 3.960 0.295 0.000 0.212 96 G HA3 -0.239 3.898 3.960 0.295 0.000 0.212 96 G C 0.234 175.260 174.900 0.210 0.000 0.994 96 G CA 0.131 45.332 45.100 0.170 0.000 0.644 96 G HN 0.773 nan 8.290 nan 0.000 0.508 97 T N -1.893 112.743 114.554 0.137 0.000 2.942 97 T HA 0.790 5.317 4.350 0.295 0.000 0.289 97 T C 0.886 175.628 174.700 0.069 0.000 1.044 97 T CA 0.886 63.069 62.100 0.138 0.000 1.023 97 T CB 2.359 71.308 68.868 0.135 0.000 1.123 97 T HN 0.899 nan 8.240 nan 0.000 0.512 98 T N -2.228 112.359 114.554 0.056 0.000 3.426 98 T HA 0.135 4.662 4.350 0.295 0.000 0.195 98 T C 2.041 176.749 174.700 0.014 0.000 0.963 98 T CA 0.755 62.869 62.100 0.023 0.000 1.154 98 T CB -0.860 68.010 68.868 0.004 0.000 1.377 98 T HN 0.757 nan 8.240 nan 0.000 0.342 99 T N -0.829 113.714 114.554 -0.017 0.000 3.023 99 T HA 0.365 4.892 4.350 0.295 0.000 0.266 99 T C 2.136 176.712 174.700 -0.206 0.000 1.093 99 T CA 1.404 63.461 62.100 -0.072 0.000 1.129 99 T CB -0.814 67.997 68.868 -0.095 0.000 0.899 99 T HN 1.393 nan 8.240 nan 0.000 0.491 100 G N 1.167 109.892 108.800 -0.125 0.000 2.396 100 G HA2 -0.325 3.812 3.960 0.295 0.000 0.242 100 G HA3 -0.325 3.812 3.960 0.295 0.000 0.242 100 G C 0.707 175.439 174.900 -0.281 0.000 1.069 100 G CA 0.460 45.487 45.100 -0.120 0.000 0.633 100 G HN 0.625 nan 8.290 nan 0.000 0.517 101 I N 2.765 123.002 120.570 -0.555 0.000 3.226 101 I HA 0.331 4.678 4.170 0.295 0.000 0.277 101 I C 1.840 177.899 176.117 -0.097 0.000 1.243 101 I CA 1.123 62.229 61.300 -0.324 0.000 1.459 101 I CB -0.163 37.627 38.000 -0.349 0.000 1.093 101 I HN 0.571 nan 8.210 nan 0.000 0.453 102 S N 0.457 116.119 115.700 -0.063 0.000 2.576 102 S HA 0.266 4.913 4.470 0.295 0.000 0.272 102 S C 1.672 176.300 174.600 0.047 0.000 1.352 102 S CA -0.032 58.173 58.200 0.009 0.000 1.021 102 S CB 0.931 64.155 63.200 0.040 0.000 0.887 102 S HN 0.376 nan 8.310 nan 0.000 0.542 103 A N 1.156 124.014 122.820 0.063 0.000 1.908 103 A HA -0.125 4.372 4.320 0.295 0.000 0.218 103 A C 2.076 179.711 177.584 0.085 0.000 1.181 103 A CA 2.175 54.255 52.037 0.073 0.000 0.627 103 A CB -1.734 17.313 19.000 0.078 0.000 0.818 103 A HN 1.174 nan 8.150 nan 0.000 0.445 104 H N -0.122 118.961 119.070 0.021 0.000 2.319 104 H HA -0.146 4.586 4.556 0.293 0.000 0.299 104 H C 1.540 176.884 175.328 0.027 0.000 1.092 104 H CA 2.156 58.217 56.048 0.021 0.000 1.302 104 H CB -0.117 29.655 29.762 0.016 0.000 1.373 104 H HN 0.402 nan 8.280 nan 0.000 0.497 105 D N -0.028 120.440 120.400 0.112 0.000 2.097 105 D HA -0.086 4.731 4.640 0.295 0.000 0.197 105 D C 2.329 178.641 176.300 0.020 0.000 0.984 105 D CA 0.992 55.034 54.000 0.070 0.000 0.826 105 D CB -0.205 40.665 40.800 0.116 0.000 0.973 105 D HN 0.368 nan 8.370 nan 0.000 0.460 106 R N 0.417 120.937 120.500 0.032 0.000 2.096 106 R HA -0.002 4.515 4.340 0.295 0.000 0.235 106 R C 2.150 178.459 176.300 0.016 0.000 1.127 106 R CA 1.092 57.219 56.100 0.046 0.000 0.968 106 R CB -0.188 30.145 30.300 0.055 0.000 0.861 106 R HN 0.112 nan 8.270 nan 0.000 0.440 107 A N 1.162 123.968 122.820 -0.025 0.000 1.898 107 A HA -0.142 4.355 4.320 0.295 0.000 0.216 107 A C 2.050 179.571 177.584 -0.106 0.000 1.181 107 A CA 0.896 52.901 52.037 -0.053 0.000 0.620 107 A CB -0.402 18.560 19.000 -0.062 0.000 0.819 107 A HN 0.228 nan 8.150 nan 0.000 0.442 108 L N -0.154 120.965 121.223 -0.174 0.000 2.046 108 L HA -0.105 4.412 4.340 0.295 0.000 0.208 108 L C 2.376 179.154 176.870 -0.153 0.000 1.077 108 L CA 2.840 57.557 54.840 -0.206 0.000 0.747 108 L CB -1.173 40.744 42.059 -0.237 0.000 0.896 108 L HN 0.347 nan 8.230 nan 0.000 0.432 109 T N -0.998 113.553 114.554 -0.005 0.000 2.746 109 T HA -0.157 4.369 4.350 0.295 0.000 0.267 109 T C 1.717 176.472 174.700 0.092 0.000 1.039 109 T CA 1.892 64.071 62.100 0.131 0.000 1.142 109 T CB -0.442 68.558 68.868 0.221 0.000 0.866 109 T HN 0.456 nan 8.240 nan 0.000 0.444 110 T N 1.950 116.521 114.554 0.029 0.000 2.708 110 T HA -0.068 4.459 4.350 0.295 0.000 0.266 110 T C 2.150 176.834 174.700 -0.027 0.000 1.037 110 T CA 0.975 63.081 62.100 0.011 0.000 1.146 110 T CB -0.159 68.712 68.868 0.004 0.000 0.865 110 T HN 0.370 nan 8.240 nan 0.000 0.435 111 R N 0.957 121.409 120.500 -0.080 0.000 2.096 111 R HA 0.004 4.521 4.340 0.295 0.000 0.235 111 R C 2.854 179.078 176.300 -0.127 0.000 1.127 111 R CA 1.342 57.376 56.100 -0.110 0.000 0.968 111 R CB -0.357 29.857 30.300 -0.144 0.000 0.861 111 R HN 0.265 nan 8.270 nan 0.000 0.440 112 S N 1.297 116.876 115.700 -0.201 0.000 2.402 112 S HA -0.043 4.604 4.470 0.295 0.000 0.229 112 S C 1.938 176.622 174.600 0.139 0.000 1.021 112 S CA 0.889 58.940 58.200 -0.249 0.000 0.974 112 S CB -0.098 62.602 63.200 -0.832 0.000 0.800 112 S HN 0.211 nan 8.310 nan 0.000 0.484 113 L N 0.818 122.134 121.223 0.154 0.000 2.201 113 L HA -0.048 4.469 4.340 0.295 0.000 0.212 113 L C 2.566 179.452 176.870 0.027 0.000 1.105 113 L CA 1.017 55.896 54.840 0.065 0.000 0.775 113 L CB -0.465 41.572 42.059 -0.038 0.000 0.913 113 L HN 0.324 nan 8.230 nan 0.000 0.440 114 A N -1.024 121.802 122.820 0.010 0.000 2.021 114 A HA -0.062 4.435 4.320 0.295 0.000 0.216 114 A C 1.195 178.782 177.584 0.005 0.000 1.163 114 A CA 0.124 52.161 52.037 -0.000 0.000 0.676 114 A CB -0.343 18.648 19.000 -0.016 0.000 0.818 114 A HN 0.335 nan 8.150 nan 0.000 0.453 115 N N 0.843 119.542 118.700 -0.001 0.000 2.414 115 N HA 0.053 4.969 4.740 0.295 0.000 0.268 115 N C -2.001 173.529 175.510 0.033 0.000 1.286 115 N CA -1.173 51.876 53.050 -0.001 0.000 0.896 115 N CB 1.077 39.542 38.487 -0.036 0.000 1.093 115 N HN 0.000 nan 8.380 nan 0.000 0.480 116 P HA -0.049 nan 4.420 nan 0.000 0.221 116 P C 0.452 177.780 177.300 0.047 0.000 1.145 116 P CA 0.978 64.098 63.100 0.033 0.000 0.795 116 P CB 0.341 32.053 31.700 0.021 0.000 0.775 117 N N -1.388 117.339 118.700 0.046 0.000 2.467 117 N HA 0.027 4.944 4.740 0.295 0.000 0.184 117 N C 0.334 175.899 175.510 0.091 0.000 1.106 117 N CA 0.456 53.540 53.050 0.056 0.000 0.892 117 N CB -0.221 38.291 38.487 0.040 0.000 0.969 117 N HN 0.090 nan 8.380 nan 0.000 0.454 118 S N 1.131 116.907 115.700 0.126 0.000 2.568 118 S HA 0.146 4.793 4.470 0.295 0.000 0.282 118 S C 0.513 175.254 174.600 0.236 0.000 1.338 118 S CA 0.183 58.518 58.200 0.224 0.000 1.045 118 S CB 0.993 64.407 63.200 0.357 0.000 0.873 118 S HN 0.124 nan 8.310 nan 0.000 0.516 119 K N 2.360 122.914 120.400 0.256 0.000 2.340 119 K HA 0.345 4.842 4.320 0.295 0.000 0.244 119 K C -2.119 174.658 176.600 0.295 0.000 0.973 119 K CA -2.304 54.106 56.287 0.205 0.000 0.828 119 K CB 1.004 33.574 32.500 0.118 0.000 1.226 119 K HN 0.142 nan 8.250 nan 0.000 0.437 120 P HA -0.272 nan 4.420 nan 0.000 0.216 120 P C 0.996 178.438 177.300 0.235 0.000 1.153 120 P CA 1.388 64.617 63.100 0.215 0.000 0.858 120 P CB 0.198 31.962 31.700 0.108 0.000 0.789 121 Q N -0.834 119.046 119.800 0.133 0.000 2.500 121 Q HA -0.128 4.389 4.340 0.295 0.000 0.213 121 Q C 0.499 176.500 176.000 0.001 0.000 0.974 121 Q CA 1.315 57.158 55.803 0.066 0.000 0.918 121 Q CB -0.940 27.814 28.738 0.026 0.000 0.980 121 Q HN 0.270 nan 8.270 nan 0.000 0.505 122 D N 0.093 120.490 120.400 -0.005 0.000 2.347 122 D HA 0.103 4.920 4.640 0.295 0.000 0.215 122 D C -0.437 175.503 176.300 -0.599 0.000 0.976 122 D CA 0.370 54.163 54.000 -0.346 0.000 0.884 122 D CB -0.012 40.597 40.800 -0.319 0.000 0.915 122 D HN 0.172 nan 8.370 nan 0.000 0.526 123 F N 0.063 119.998 119.950 -0.026 0.000 2.492 123 F HA 0.463 5.165 4.527 0.291 0.000 0.327 123 F C 0.481 176.275 175.800 -0.011 0.000 1.079 123 F CA -1.093 56.912 58.000 0.009 0.000 0.967 123 F CB 1.521 40.573 39.000 0.087 0.000 1.169 123 F HN -0.378 nan 8.300 nan 0.000 0.472 124 I N 2.408 123.084 120.570 0.176 0.000 2.359 124 I HA 0.393 4.740 4.170 0.295 0.000 0.294 124 I C -0.711 175.474 176.117 0.114 0.000 0.987 124 I CA -0.671 60.689 61.300 0.100 0.000 1.225 124 I CB 1.515 39.550 38.000 0.058 0.000 1.366 124 I HN 0.509 nan 8.210 nan 0.000 0.466 125 K N 6.659 127.101 120.400 0.070 0.000 2.443 125 K HA 0.515 5.012 4.320 0.295 0.000 0.252 125 K C -2.340 174.270 176.600 0.016 0.000 0.933 125 K CA -1.486 54.827 56.287 0.042 0.000 0.792 125 K CB 1.863 34.386 32.500 0.038 0.000 1.185 125 K HN 0.408 nan 8.250 nan 0.000 0.425 126 P HA 0.329 nan 4.420 nan 0.000 0.275 126 P C -0.329 176.949 177.300 -0.037 0.000 1.266 126 P CA -0.359 62.723 63.100 -0.029 0.000 0.793 126 P CB 0.976 32.642 31.700 -0.058 0.000 1.074 127 G N -1.621 107.135 108.800 -0.074 0.000 2.976 127 G HA2 0.276 4.413 3.960 0.295 0.000 0.276 127 G HA3 0.276 4.413 3.960 0.295 0.000 0.276 127 G C -0.126 174.625 174.900 -0.248 0.000 1.207 127 G CA -0.299 44.758 45.100 -0.072 0.000 0.803 127 G HN 0.650 nan 8.290 nan 0.000 0.572 128 H N -0.761 118.329 119.070 0.033 0.000 2.755 128 H HA 0.358 5.076 4.556 0.269 0.000 0.273 128 H C -0.034 175.288 175.328 -0.010 0.000 1.055 128 H CA 0.055 56.110 56.048 0.012 0.000 1.191 128 H CB 1.210 30.990 29.762 0.030 0.000 1.536 128 H HN -0.008 nan 8.280 nan 0.000 0.529 129 I N 1.844 122.462 120.570 0.080 0.000 2.493 129 I HA 0.172 4.519 4.170 0.295 0.000 0.298 129 I C -0.090 176.014 176.117 -0.023 0.000 0.998 129 I CA -0.772 60.548 61.300 0.033 0.000 1.137 129 I CB 2.501 40.543 38.000 0.070 0.000 1.310 129 I HN -0.005 nan 8.210 nan 0.000 0.445 130 L N 7.871 129.061 121.223 -0.056 0.000 2.321 130 L HA 0.359 4.876 4.340 0.295 0.000 0.272 130 L C -2.311 174.574 176.870 0.025 0.000 1.050 130 L CA -1.411 53.409 54.840 -0.032 0.000 0.893 130 L CB 0.643 42.637 42.059 -0.109 0.000 1.272 130 L HN 0.269 nan 8.230 nan 0.000 0.435 131 P HA 0.218 nan 4.420 nan 0.000 0.271 131 P C -0.834 176.469 177.300 0.005 0.000 1.218 131 P CA -0.010 63.085 63.100 -0.008 0.000 0.780 131 P CB 0.773 32.444 31.700 -0.048 0.000 0.901 132 L N 2.847 124.053 121.223 -0.028 0.000 2.381 132 L HA 0.514 5.031 4.340 0.295 0.000 0.268 132 L C 0.511 177.349 176.870 -0.055 0.000 0.997 132 L CA -0.834 53.963 54.840 -0.072 0.000 0.818 132 L CB 2.184 44.176 42.059 -0.111 0.000 1.310 132 L HN 0.202 nan 8.230 nan 0.000 0.416 133 R N 2.047 122.511 120.500 -0.059 0.000 2.198 133 R HA 0.537 5.054 4.340 0.295 0.000 0.339 133 R C -0.238 176.038 176.300 -0.039 0.000 1.020 133 R CA -0.440 55.636 56.100 -0.040 0.000 0.864 133 R CB 1.417 31.699 30.300 -0.030 0.000 1.105 133 R HN 0.681 nan 8.270 nan 0.000 0.463 134 A N 3.409 126.213 122.820 -0.027 0.000 2.366 134 A HA 0.293 4.789 4.320 0.295 0.000 0.272 134 A C 0.637 178.212 177.584 -0.016 0.000 1.135 134 A CA -0.699 51.326 52.037 -0.020 0.000 0.804 134 A CB 0.492 19.485 19.000 -0.010 0.000 1.064 134 A HN 0.625 nan 8.150 nan 0.000 0.499 135 V N 0.838 120.742 119.914 -0.016 0.000 2.924 135 V HA 0.373 4.670 4.120 0.295 0.000 0.305 135 V C -2.532 173.556 176.094 -0.009 0.000 1.073 135 V CA -1.808 60.485 62.300 -0.012 0.000 1.098 135 V CB -0.000 31.816 31.823 -0.012 0.000 1.000 135 V HN 0.703 nan 8.190 nan 0.000 0.484 136 P HA 0.350 nan 4.420 nan 0.000 0.265 136 P C 0.950 178.246 177.300 -0.006 0.000 1.193 136 P CA 1.647 64.743 63.100 -0.006 0.000 0.765 136 P CB 0.816 32.512 31.700 -0.005 0.000 0.823 137 G N 1.614 110.411 108.800 -0.006 0.000 2.213 137 G HA2 -0.290 3.846 3.960 0.295 0.000 0.236 137 G HA3 -0.290 3.846 3.960 0.295 0.000 0.236 137 G C 0.436 175.333 174.900 -0.006 0.000 0.991 137 G CA 0.062 45.159 45.100 -0.006 0.000 0.629 137 G HN 0.563 nan 8.290 nan 0.000 0.517 138 L N -1.706 119.514 121.223 -0.006 0.000 6.032 138 L HA -0.356 4.160 4.340 0.295 0.000 0.053 138 L C 2.406 179.274 176.870 -0.004 0.000 2.286 138 L CA 1.882 56.718 54.840 -0.005 0.000 1.682 138 L CB -1.405 40.650 42.059 -0.007 0.000 2.737 138 L HN 0.174 nan 8.230 nan 0.000 0.986 139 L N -0.225 120.995 121.223 -0.004 0.000 2.353 139 L HA -0.146 4.371 4.340 0.295 0.000 0.220 139 L C 2.327 179.195 176.870 -0.003 0.000 1.133 139 L CA 1.292 56.130 54.840 -0.003 0.000 0.798 139 L CB -0.482 41.573 42.059 -0.005 0.000 0.922 139 L HN 0.401 nan 8.230 nan 0.000 0.445 140 K N -0.376 120.021 120.400 -0.005 0.000 2.459 140 K HA -0.096 4.401 4.320 0.295 0.000 0.193 140 K C 1.773 178.369 176.600 -0.006 0.000 1.030 140 K CA 0.392 56.675 56.287 -0.007 0.000 1.026 140 K CB 0.303 32.798 32.500 -0.009 0.000 0.809 140 K HN 0.011 nan 8.250 nan 0.000 0.504 141 K N 0.631 121.028 120.400 -0.005 0.000 2.367 141 K HA 0.127 4.624 4.320 0.295 0.000 0.198 141 K C -0.056 176.541 176.600 -0.005 0.000 1.132 141 K CA 0.349 56.633 56.287 -0.006 0.000 0.941 141 K CB 0.794 33.291 32.500 -0.006 0.000 1.052 141 K HN -0.169 nan 8.250 nan 0.000 0.507 142 R N 0.388 120.886 120.500 -0.003 0.000 2.510 142 R HA 0.299 4.816 4.340 0.295 0.000 0.287 142 R C -0.999 175.304 176.300 0.006 0.000 1.084 142 R CA -0.428 55.671 56.100 -0.001 0.000 0.934 142 R CB 0.926 31.222 30.300 -0.006 0.000 1.201 142 R HN -0.056 nan 8.270 nan 0.000 0.431 143 R N 2.300 122.806 120.500 0.011 0.000 3.907 143 R HA 0.142 4.659 4.340 0.295 0.000 0.241 143 R C 0.399 176.734 176.300 0.059 0.000 1.784 143 R CA 0.121 56.236 56.100 0.026 0.000 1.509 143 R CB 0.681 30.993 30.300 0.021 0.000 1.275 143 R HN 0.582 nan 8.270 nan 0.000 0.642 144 G N -1.418 107.413 108.800 0.051 0.000 2.504 144 G HA2 0.051 4.188 3.960 0.295 0.000 0.288 144 G HA3 0.051 4.188 3.960 0.295 0.000 0.288 144 G C 0.285 175.288 174.900 0.172 0.000 1.182 144 G CA -0.573 44.572 45.100 0.075 0.000 0.894 144 G HN 0.441 nan 8.290 nan 0.000 0.521 145 H N -0.166 118.897 119.070 -0.011 0.000 2.491 145 H HA -0.077 4.654 4.556 0.292 0.000 0.290 145 H C 2.500 177.828 175.328 -0.000 0.000 1.050 145 H CA 1.163 57.212 56.048 0.002 0.000 1.309 145 H CB 0.386 30.157 29.762 0.015 0.000 1.392 145 H HN 0.451 nan 8.280 nan 0.000 0.554 146 T N 0.762 115.378 114.554 0.104 0.000 2.701 146 T HA -0.125 4.402 4.350 0.295 0.000 0.263 146 T C 1.764 176.482 174.700 0.030 0.000 1.040 146 T CA 1.308 63.432 62.100 0.039 0.000 1.147 146 T CB -0.090 68.767 68.868 -0.019 0.000 0.865 146 T HN 0.329 nan 8.240 nan 0.000 0.426 147 E N 1.322 121.537 120.200 0.024 0.000 2.110 147 E HA 0.036 4.563 4.350 0.295 0.000 0.193 147 E C 2.322 178.925 176.600 0.005 0.000 0.988 147 E CA 1.037 57.443 56.400 0.010 0.000 0.804 147 E CB -0.540 29.165 29.700 0.008 0.000 0.745 147 E HN 0.481 nan 8.360 nan 0.000 0.458 148 A N 0.982 123.810 122.820 0.012 0.000 1.902 148 A HA -0.128 4.369 4.320 0.295 0.000 0.217 148 A C 2.375 179.937 177.584 -0.037 0.000 1.181 148 A CA 1.984 54.006 52.037 -0.025 0.000 0.623 148 A CB -0.920 18.052 19.000 -0.047 0.000 0.818 148 A HN 0.296 nan 8.150 nan 0.000 0.443 149 A N -0.558 122.269 122.820 0.012 0.000 1.883 149 A HA -0.045 4.452 4.320 0.295 0.000 0.217 149 A C 2.213 179.816 177.584 0.031 0.000 1.186 149 A CA 1.948 54.014 52.037 0.049 0.000 0.624 149 A CB -1.025 18.032 19.000 0.095 0.000 0.822 149 A HN 0.463 nan 8.150 nan 0.000 0.444 150 V N -0.275 119.651 119.914 0.020 0.000 2.515 150 V HA -0.258 4.039 4.120 0.295 0.000 0.250 150 V C 2.668 178.753 176.094 -0.016 0.000 1.058 150 V CA 2.251 64.559 62.300 0.014 0.000 1.064 150 V CB -0.764 31.064 31.823 0.009 0.000 0.675 150 V HN 0.713 nan 8.190 nan 0.000 0.461 151 Q N 0.051 119.828 119.800 -0.038 0.000 2.079 151 Q HA -0.129 4.388 4.340 0.295 0.000 0.200 151 Q C 2.086 178.015 176.000 -0.118 0.000 0.974 151 Q CA 1.756 57.525 55.803 -0.056 0.000 0.840 151 Q CB -0.307 28.402 28.738 -0.049 0.000 0.898 151 Q HN 0.599 nan 8.270 nan 0.000 0.430 152 L N -0.496 120.594 121.223 -0.221 0.000 2.017 152 L HA -0.200 4.317 4.340 0.295 0.000 0.208 152 L C 2.450 179.063 176.870 -0.429 0.000 1.073 152 L CA 1.412 55.957 54.840 -0.491 0.000 0.745 152 L CB -0.493 41.019 42.059 -0.912 0.000 0.894 152 L HN 0.189 nan 8.230 nan 0.000 0.432 153 S N -0.897 114.710 115.700 -0.155 0.000 2.370 153 S HA -0.195 4.452 4.470 0.295 0.000 0.226 153 S C 1.983 176.607 174.600 0.039 0.000 1.033 153 S CA 1.880 60.151 58.200 0.117 0.000 1.011 153 S CB -0.342 62.959 63.200 0.169 0.000 0.852 153 S HN 0.458 nan 8.310 nan 0.000 0.457 154 T N 2.895 117.447 114.554 -0.002 0.000 2.708 154 T HA 0.003 4.530 4.350 0.295 0.000 0.266 154 T C 1.759 176.458 174.700 -0.001 0.000 1.037 154 T CA 1.075 63.176 62.100 0.003 0.000 1.146 154 T CB -0.482 68.384 68.868 -0.003 0.000 0.865 154 T HN 0.257 nan 8.240 nan 0.000 0.435 155 L N 0.748 121.955 121.223 -0.027 0.000 2.131 155 L HA -0.037 4.480 4.340 0.295 0.000 0.210 155 L C 2.741 179.608 176.870 -0.005 0.000 1.092 155 L CA 1.000 55.833 54.840 -0.012 0.000 0.759 155 L CB -0.522 41.514 42.059 -0.039 0.000 0.903 155 L HN 0.229 nan 8.230 nan 0.000 0.435 156 A N -0.464 122.351 122.820 -0.008 0.000 2.238 156 A HA 0.273 4.770 4.320 0.295 0.000 0.208 156 A C 1.773 179.388 177.584 0.052 0.000 1.177 156 A CA 0.708 52.773 52.037 0.046 0.000 0.804 156 A CB -0.503 18.590 19.000 0.156 0.000 0.823 156 A HN 0.519 nan 8.150 nan 0.000 0.482 157 G N -1.385 107.437 108.800 0.038 0.000 2.143 157 G HA2 -0.228 3.909 3.960 0.295 0.000 0.248 157 G HA3 -0.228 3.909 3.960 0.295 0.000 0.248 157 G C 0.118 175.039 174.900 0.034 0.000 0.991 157 G CA 0.589 45.708 45.100 0.031 0.000 0.689 157 G HN 0.455 nan 8.290 nan 0.000 0.522 158 L N -0.508 120.745 121.223 0.050 0.000 2.440 158 L HA 0.539 5.056 4.340 0.295 0.000 0.262 158 L C 0.941 177.834 176.870 0.039 0.000 1.072 158 L CA -1.362 53.506 54.840 0.047 0.000 0.798 158 L CB 0.352 42.456 42.059 0.075 0.000 1.307 158 L HN -0.016 nan 8.230 nan 0.000 0.475 159 Q N 2.005 121.822 119.800 0.028 0.000 2.361 159 Q HA 0.083 4.600 4.340 0.295 0.000 0.276 159 Q C -2.039 173.981 176.000 0.032 0.000 1.022 159 Q CA -1.427 54.389 55.803 0.022 0.000 0.898 159 Q CB 0.105 28.850 28.738 0.012 0.000 1.246 159 Q HN 0.245 nan 8.270 nan 0.000 0.410 160 P HA 0.113 nan 4.420 nan 0.000 0.235 160 P C -1.209 176.106 177.300 0.024 0.000 1.720 160 P CA 0.276 63.390 63.100 0.024 0.000 1.003 160 P CB -0.194 31.513 31.700 0.013 0.000 1.968 161 A N 0.686 123.529 122.820 0.039 0.000 2.488 161 A HA 0.765 5.262 4.320 0.295 0.000 0.298 161 A C -0.304 177.318 177.584 0.063 0.000 1.044 161 A CA -0.491 51.567 52.037 0.034 0.000 0.693 161 A CB 1.753 20.761 19.000 0.014 0.000 1.272 161 A HN 0.355 nan 8.150 nan 0.000 0.402 162 G N -0.859 107.982 108.800 0.068 0.000 2.949 162 G HA2 0.765 4.902 3.960 0.295 0.000 0.285 162 G HA3 0.765 4.902 3.960 0.295 0.000 0.285 162 G C -1.527 173.416 174.900 0.072 0.000 1.395 162 G CA -0.297 44.864 45.100 0.101 0.000 0.901 162 G HN 1.855 nan 8.290 nan 0.000 0.519 163 V N 0.355 120.324 119.914 0.092 0.000 2.808 163 V HA 0.805 5.102 4.120 0.295 0.000 0.308 163 V C -0.926 175.264 176.094 0.160 0.000 1.099 163 V CA -0.699 61.662 62.300 0.101 0.000 0.920 163 V CB 1.413 33.285 31.823 0.082 0.000 1.014 163 V HN 1.047 nan 8.190 nan 0.000 0.425 164 I N 3.945 124.604 120.570 0.149 0.000 3.095 164 I HA 0.959 5.306 4.170 0.295 0.000 0.310 164 I C -1.088 175.115 176.117 0.144 0.000 1.196 164 I CA -0.539 60.861 61.300 0.166 0.000 0.985 164 I CB 2.066 40.160 38.000 0.156 0.000 1.250 164 I HN 0.824 nan 8.210 nan 0.000 0.446 165 C N 2.711 122.088 119.300 0.129 0.000 3.292 165 C HA 0.384 5.021 4.460 0.295 0.000 0.368 165 C C -1.220 173.807 174.990 0.062 0.000 1.141 165 C CA -0.324 58.755 59.018 0.102 0.000 1.194 165 C CB 2.041 29.831 27.740 0.085 0.000 1.533 165 C HN 0.966 nan 8.230 nan 0.000 0.532 166 E N 2.736 122.970 120.200 0.057 0.000 2.324 166 E HA 0.419 4.946 4.350 0.295 0.000 0.271 166 E C -0.469 176.101 176.600 -0.051 0.000 1.028 166 E CA 0.177 56.588 56.400 0.019 0.000 0.890 166 E CB 0.419 30.137 29.700 0.029 0.000 1.004 166 E HN 0.501 nan 8.360 nan 0.000 0.431 167 L N 3.322 124.479 121.223 -0.110 0.000 2.416 167 L HA 0.215 4.732 4.340 0.295 0.000 0.272 167 L C -0.166 176.618 176.870 -0.142 0.000 1.161 167 L CA -0.415 54.292 54.840 -0.222 0.000 0.845 167 L CB 0.290 42.130 42.059 -0.366 0.000 1.119 167 L HN 0.389 nan 8.230 nan 0.000 0.464 168 V N 1.167 121.005 119.914 -0.126 0.000 2.789 168 V HA 0.562 4.859 4.120 0.295 0.000 0.311 168 V C -0.222 175.852 176.094 -0.033 0.000 1.073 168 V CA -1.202 61.060 62.300 -0.063 0.000 0.921 168 V CB 1.828 33.628 31.823 -0.039 0.000 1.009 168 V HN 0.660 nan 8.190 nan 0.000 0.426 169 R N 2.339 122.833 120.500 -0.010 0.000 2.491 169 R HA 0.273 4.790 4.340 0.295 0.000 0.283 169 R C 0.332 176.654 176.300 0.037 0.000 1.072 169 R CA -0.187 55.928 56.100 0.025 0.000 1.048 169 R CB 0.566 30.878 30.300 0.020 0.000 0.983 169 R HN 0.796 nan 8.270 nan 0.000 0.450 170 D N 2.491 122.933 120.400 0.070 0.000 2.224 170 D HA -0.104 4.713 4.640 0.295 0.000 0.205 170 D C 0.973 177.295 176.300 0.038 0.000 0.965 170 D CA 1.211 55.247 54.000 0.059 0.000 0.852 170 D CB 0.338 41.196 40.800 0.095 0.000 0.947 170 D HN 0.521 nan 8.370 nan 0.000 0.494 171 E N 0.795 121.018 120.200 0.038 0.000 2.077 171 E HA -0.143 4.384 4.350 0.295 0.000 0.193 171 E C 0.896 177.506 176.600 0.016 0.000 0.989 171 E CA 1.545 57.961 56.400 0.026 0.000 0.800 171 E CB 0.089 29.805 29.700 0.026 0.000 0.746 171 E HN 0.388 nan 8.360 nan 0.000 0.452 172 D N -3.420 116.988 120.400 0.013 0.000 2.530 172 D HA 0.194 5.011 4.640 0.295 0.000 0.253 172 D C 0.949 177.250 176.300 0.001 0.000 1.338 172 D CA 0.352 54.355 54.000 0.006 0.000 0.806 172 D CB 0.184 40.987 40.800 0.005 0.000 1.160 172 D HN 0.150 nan 8.370 nan 0.000 0.514 173 G N 0.708 109.509 108.800 0.001 0.000 2.162 173 G HA2 -0.285 3.852 3.960 0.295 0.000 0.260 173 G HA3 -0.285 3.852 3.960 0.295 0.000 0.260 173 G C 0.026 174.920 174.900 -0.010 0.000 0.976 173 G CA 0.406 45.502 45.100 -0.007 0.000 0.655 173 G HN 0.408 nan 8.290 nan 0.000 0.533 174 L N 0.050 121.270 121.223 -0.006 0.000 2.417 174 L HA 0.503 5.020 4.340 0.295 0.000 0.268 174 L C 1.231 178.094 176.870 -0.013 0.000 1.158 174 L CA -0.968 53.867 54.840 -0.008 0.000 0.819 174 L CB 0.613 42.670 42.059 -0.003 0.000 1.112 174 L HN 0.082 nan 8.230 nan 0.000 0.458 175 M N 2.576 122.168 119.600 -0.014 0.000 2.249 175 M HA 0.130 4.786 4.480 0.295 0.000 0.340 175 M C 0.052 176.341 176.300 -0.018 0.000 1.166 175 M CA 0.919 56.207 55.300 -0.020 0.000 1.115 175 M CB 0.306 32.899 32.600 -0.011 0.000 1.606 175 M HN 0.382 nan 8.290 nan 0.000 0.448 176 M N 4.093 123.671 119.600 -0.037 0.000 2.227 176 M HA 0.164 4.821 4.480 0.295 0.000 0.349 176 M C 0.464 176.761 176.300 -0.006 0.000 1.443 176 M CA -0.041 55.240 55.300 -0.031 0.000 1.110 176 M CB 0.296 32.849 32.600 -0.078 0.000 1.773 176 M HN 0.457 nan 8.290 nan 0.000 0.463 177 R N 1.557 122.063 120.500 0.009 0.000 2.571 177 R HA 0.220 4.737 4.340 0.295 0.000 0.259 177 R C 1.113 177.431 176.300 0.030 0.000 1.226 177 R CA -0.617 55.497 56.100 0.024 0.000 1.157 177 R CB -0.002 30.312 30.300 0.023 0.000 1.220 177 R HN 0.626 nan 8.270 nan 0.000 0.605 178 L N 1.479 122.729 121.223 0.044 0.000 1.990 178 L HA -0.234 4.282 4.340 0.295 0.000 0.213 178 L C 1.464 178.341 176.870 0.013 0.000 1.072 178 L CA 2.063 56.929 54.840 0.042 0.000 0.755 178 L CB -0.596 41.500 42.059 0.062 0.000 0.889 178 L HN 0.481 nan 8.230 nan 0.000 0.432 179 D N -0.323 120.084 120.400 0.012 0.000 2.104 179 D HA -0.192 4.625 4.640 0.295 0.000 0.194 179 D C 1.858 178.168 176.300 0.016 0.000 0.994 179 D CA 1.555 55.557 54.000 0.004 0.000 0.830 179 D CB -0.270 40.534 40.800 0.007 0.000 0.959 179 D HN 0.426 nan 8.370 nan 0.000 0.452 180 D N -0.665 119.751 120.400 0.026 0.000 2.178 180 D HA -0.070 4.747 4.640 0.295 0.000 0.202 180 D C 2.096 178.440 176.300 0.074 0.000 0.974 180 D CA 0.369 54.396 54.000 0.045 0.000 0.841 180 D CB -0.300 40.520 40.800 0.032 0.000 0.953 180 D HN 0.229 nan 8.370 nan 0.000 0.478 181 C N 0.295 119.625 119.300 0.050 0.000 2.440 181 C HA 0.007 4.644 4.460 0.295 0.000 0.278 181 C C 2.794 177.845 174.990 0.101 0.000 1.295 181 C CA -0.107 58.956 59.018 0.075 0.000 1.738 181 C CB -0.820 26.946 27.740 0.043 0.000 1.987 181 C HN 0.343 nan 8.230 nan 0.000 0.492 182 I N 1.088 121.676 120.570 0.030 0.000 2.226 182 I HA -0.248 4.099 4.170 0.295 0.000 0.245 182 I C 2.765 178.895 176.117 0.022 0.000 1.100 182 I CA 1.797 63.091 61.300 -0.009 0.000 1.374 182 I CB -0.597 37.367 38.000 -0.060 0.000 1.057 182 I HN 0.348 nan 8.210 nan 0.000 0.413 183 Q N 1.298 121.121 119.800 0.039 0.000 2.084 183 Q HA -0.262 4.254 4.340 0.295 0.000 0.202 183 Q C 2.091 178.119 176.000 0.046 0.000 0.978 183 Q CA 1.991 57.811 55.803 0.028 0.000 0.844 183 Q CB -0.807 27.953 28.738 0.036 0.000 0.898 183 Q HN 0.474 nan 8.270 nan 0.000 0.426 184 F N 0.310 120.250 119.950 -0.017 0.000 2.134 184 F HA 0.049 4.757 4.527 0.301 0.000 0.299 184 F C 1.945 177.789 175.800 0.072 0.000 1.097 184 F CA 1.937 59.956 58.000 0.031 0.000 1.264 184 F CB -0.651 38.360 39.000 0.018 0.000 1.001 184 F HN 0.231 nan 8.300 nan 0.000 0.479 185 G N 0.026 108.943 108.800 0.195 0.000 2.418 185 G HA2 -0.254 3.883 3.960 0.295 0.000 0.217 185 G HA3 -0.254 3.883 3.960 0.295 0.000 0.217 185 G C 1.729 176.621 174.900 -0.013 0.000 1.158 185 G CA 0.835 46.001 45.100 0.109 0.000 0.771 185 G HN 0.323 nan 8.290 nan 0.000 0.545 186 K N 0.177 120.549 120.400 -0.048 0.000 2.097 186 K HA -0.002 4.495 4.320 0.295 0.000 0.205 186 K C 2.415 178.921 176.600 -0.157 0.000 1.050 186 K CA 1.112 57.349 56.287 -0.082 0.000 0.938 186 K CB -0.106 32.352 32.500 -0.070 0.000 0.718 186 K HN 0.264 nan 8.250 nan 0.000 0.442 187 K N 0.447 120.690 120.400 -0.263 0.000 2.097 187 K HA -0.145 4.352 4.320 0.295 0.000 0.205 187 K C 1.387 177.635 176.600 -0.586 0.000 1.050 187 K CA 1.279 57.296 56.287 -0.451 0.000 0.938 187 K CB 0.123 32.244 32.500 -0.632 0.000 0.718 187 K HN 0.275 nan 8.250 nan 0.000 0.442 188 H N -1.325 117.555 119.070 -0.316 0.000 2.586 188 H HA 0.162 4.898 4.556 0.300 0.000 0.273 188 H C 0.559 175.795 175.328 -0.153 0.000 0.997 188 H CA 0.660 56.550 56.048 -0.263 0.000 1.177 188 H CB 0.980 30.507 29.762 -0.391 0.000 1.471 188 H HN 0.474 nan 8.280 nan 0.000 0.538 189 G N 1.941 110.715 108.800 -0.043 0.000 2.298 189 G HA2 -0.263 3.874 3.960 0.295 0.000 0.287 189 G HA3 -0.263 3.874 3.960 0.295 0.000 0.287 189 G C -0.069 174.847 174.900 0.027 0.000 1.075 189 G CA 0.114 45.205 45.100 -0.016 0.000 0.960 189 G HN 0.349 nan 8.290 nan 0.000 0.502 190 I N -0.233 120.375 120.570 0.064 0.000 2.378 190 I HA 0.334 4.681 4.170 0.295 0.000 0.291 190 I C 0.654 176.837 176.117 0.111 0.000 0.992 190 I CA -0.930 60.443 61.300 0.121 0.000 1.154 190 I CB 1.600 39.728 38.000 0.214 0.000 1.315 190 I HN -0.008 nan 8.210 nan 0.000 0.448 191 K N 5.953 126.416 120.400 0.105 0.000 2.258 191 K HA 0.532 5.029 4.320 0.295 0.000 0.264 191 K C -0.744 175.926 176.600 0.116 0.000 1.007 191 K CA -0.100 56.240 56.287 0.089 0.000 0.941 191 K CB 1.024 33.571 32.500 0.078 0.000 0.966 191 K HN 0.440 nan 8.250 nan 0.000 0.480 192 I N 4.042 124.675 120.570 0.105 0.000 2.509 192 I HA 0.450 4.797 4.170 0.295 0.000 0.293 192 I C -0.107 176.171 176.117 0.268 0.000 1.020 192 I CA -0.901 60.490 61.300 0.152 0.000 1.088 192 I CB 1.309 39.351 38.000 0.069 0.000 1.267 192 I HN 0.568 nan 8.210 nan 0.000 0.430 193 I N 2.459 123.196 120.570 0.278 0.000 3.264 193 I HA 0.684 5.031 4.170 0.295 0.000 0.315 193 I C -1.456 174.712 176.117 0.085 0.000 1.154 193 I CA -0.855 60.576 61.300 0.217 0.000 0.962 193 I CB 2.474 40.503 38.000 0.047 0.000 1.265 193 I HN 0.658 nan 8.210 nan 0.000 0.463 194 N N 0.570 119.165 118.700 -0.175 0.000 2.262 194 N HA 0.516 5.432 4.740 0.295 0.000 0.295 194 N C -0.118 175.282 175.510 -0.182 0.000 1.161 194 N CA -1.006 51.900 53.050 -0.241 0.000 0.767 194 N CB 2.117 40.298 38.487 -0.509 0.000 1.499 194 N HN 0.749 nan 8.380 nan 0.000 0.476 195 I N 0.165 120.654 120.570 -0.135 0.000 2.286 195 I HA -0.237 4.110 4.170 0.295 0.000 0.248 195 I C 1.453 177.522 176.117 -0.080 0.000 1.115 195 I CA 1.092 62.337 61.300 -0.092 0.000 1.392 195 I CB -0.428 37.542 38.000 -0.050 0.000 1.065 195 I HN 0.620 nan 8.210 nan 0.000 0.418 196 N N 0.560 119.201 118.700 -0.098 0.000 2.104 196 N HA -0.260 4.657 4.740 0.295 0.000 0.190 196 N C 1.854 177.315 175.510 -0.083 0.000 1.024 196 N CA 1.209 54.209 53.050 -0.082 0.000 0.853 196 N CB -0.169 38.260 38.487 -0.098 0.000 1.008 196 N HN 0.342 nan 8.380 nan 0.000 0.424 197 Q N -0.280 119.440 119.800 -0.133 0.000 2.124 197 Q HA -0.150 4.367 4.340 0.295 0.000 0.202 197 Q C 1.840 177.820 176.000 -0.034 0.000 0.977 197 Q CA 1.064 56.804 55.803 -0.105 0.000 0.850 197 Q CB -0.098 28.531 28.738 -0.181 0.000 0.901 197 Q HN 0.320 nan 8.270 nan 0.000 0.429 198 L N -0.113 121.081 121.223 -0.049 0.000 2.109 198 L HA -0.097 4.420 4.340 0.295 0.000 0.207 198 L C 2.134 179.034 176.870 0.048 0.000 1.086 198 L CA 1.186 56.021 54.840 -0.008 0.000 0.760 198 L CB -0.444 41.582 42.059 -0.055 0.000 0.910 198 L HN 0.043 nan 8.230 nan 0.000 0.437 199 V N -0.308 119.612 119.914 0.010 0.000 2.407 199 V HA -0.272 4.025 4.120 0.295 0.000 0.248 199 V C 2.465 178.571 176.094 0.021 0.000 1.055 199 V CA 1.885 64.192 62.300 0.012 0.000 1.049 199 V CB -0.588 31.231 31.823 -0.007 0.000 0.662 199 V HN 0.490 nan 8.190 nan 0.000 0.455 200 E N -0.973 119.241 120.200 0.022 0.000 2.077 200 E HA -0.260 4.267 4.350 0.295 0.000 0.193 200 E C 2.092 178.715 176.600 0.037 0.000 0.989 200 E CA 1.709 58.120 56.400 0.019 0.000 0.800 200 E CB -0.251 29.459 29.700 0.016 0.000 0.746 200 E HN 0.741 nan 8.360 nan 0.000 0.452 201 Y N 1.893 122.170 120.300 -0.038 0.000 2.114 201 Y HA -0.208 4.519 4.550 0.295 0.000 0.284 201 Y C 2.189 178.071 175.900 -0.030 0.000 1.143 201 Y CA 1.962 60.043 58.100 -0.032 0.000 1.135 201 Y CB -0.224 38.214 38.460 -0.037 0.000 0.980 201 Y HN 0.049 nan 8.280 nan 0.000 0.499 202 I N -2.468 118.121 120.570 0.032 0.000 2.756 202 I HA -0.115 4.232 4.170 0.295 0.000 0.262 202 I C 1.760 177.822 176.117 -0.091 0.000 1.225 202 I CA 1.680 62.951 61.300 -0.048 0.000 1.472 202 I CB -0.474 37.549 38.000 0.038 0.000 1.094 202 I HN 0.065 nan 8.210 nan 0.000 0.454 203 S N 0.046 115.702 115.700 -0.073 0.000 2.456 203 S HA 0.177 4.824 4.470 0.295 0.000 0.224 203 S C 0.591 175.138 174.600 -0.088 0.000 1.035 203 S CA 0.218 58.379 58.200 -0.064 0.000 0.940 203 S CB 0.174 63.352 63.200 -0.037 0.000 0.799 203 S HN 0.544 nan 8.310 nan 0.000 0.508 204 K N 0.000 120.328 120.400 -0.120 0.000 2.780 204 K HA 0.000 4.497 4.320 0.295 0.000 0.191 204 K CA 0.000 56.213 56.287 -0.124 0.000 0.838 204 K CB 0.000 32.457 32.500 -0.072 0.000 1.064 204 K HN 0.000 nan 8.250 nan 0.000 0.543