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 1le5_1_B DATA FIRST_RESID 38 DATA SEQUENCE MGPYLQILEQ PKQRGFRFRY VCEGPSHGGL PGASSEKNKK SYPQVKICNY DATA SEQUENCE VGPAKVIVQL VTNGKNIHLH AHSLVGKHcE DGVcTVTAGP KDMVVGFANL DATA SEQUENCE GILHVTKKKV FETLEARMTE ACIRGYNPGL LVHSDLAYLQ AEGGGDRQLT DATA SEQUENCE DREKEIIRQA AVQQTKEMDL SVVRLMFTAF LPDSTGSFTR RLEPVVSDAI DATA SEQUENCE YDSKAPNASN LKIVRMDRTA GCVTGGEEIY LLCDKVQKDD IQIRFYEEEE DATA SEQUENCE NGGVWEGFGD FSPTDVHRQF AIVFKTPKYK DVNITKPASV FVQLRRKSDL DATA SEQUENCE ETSEPKPFLY YPE 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 38 M HA 0.000 nan 4.480 nan 0.000 0.227 38 M C 0.000 176.130 176.300 -0.283 0.000 1.140 38 M CA 0.000 55.175 55.300 -0.208 0.000 0.988 38 M CB 0.000 32.483 32.600 -0.195 0.000 1.302 39 G N 1.188 109.724 108.800 -0.439 0.000 4.240 39 G HA2 -0.142 3.819 3.960 0.000 0.000 0.254 39 G HA3 -0.142 3.819 3.960 0.000 0.000 0.254 39 G C -2.589 172.107 174.900 -0.340 0.000 1.712 39 G CA -0.002 44.923 45.100 -0.291 0.000 1.374 39 G HN 0.336 nan 8.290 nan 0.000 0.631 40 P HA 0.478 nan 4.420 nan 0.000 0.282 40 P C -1.075 176.200 177.300 -0.040 0.000 1.274 40 P CA 0.429 63.485 63.100 -0.073 0.000 0.770 40 P CB 0.419 32.138 31.700 0.032 0.000 0.867 41 Y N 1.251 121.589 120.300 0.064 0.000 3.175 41 Y HA 0.485 5.035 4.550 0.000 0.000 0.294 41 Y C 0.206 176.129 175.900 0.039 0.000 1.750 41 Y CA -1.465 56.664 58.100 0.049 0.000 1.054 41 Y CB 1.507 39.993 38.460 0.043 0.000 1.465 41 Y HN -0.016 nan 8.280 nan 0.000 0.535 42 L N 2.044 123.401 121.223 0.224 0.000 2.316 42 L HA 0.355 4.695 4.340 0.000 0.000 0.280 42 L C -0.898 176.035 176.870 0.105 0.000 1.006 42 L CA -0.349 54.564 54.840 0.123 0.000 0.836 42 L CB 1.698 43.830 42.059 0.121 0.000 1.221 42 L HN 0.463 nan 8.230 nan 0.000 0.418 43 Q N 4.605 124.442 119.800 0.060 0.000 2.314 43 Q HA 0.463 4.803 4.340 0.000 0.000 0.259 43 Q C -0.877 175.120 176.000 -0.004 0.000 0.951 43 Q CA -0.624 55.204 55.803 0.042 0.000 0.909 43 Q CB 1.506 30.262 28.738 0.030 0.000 1.236 43 Q HN 0.625 nan 8.270 nan 0.000 0.444 44 I N 6.537 127.122 120.570 0.026 0.000 2.256 44 I HA 0.042 4.212 4.170 0.000 0.000 0.294 44 I C 0.979 177.094 176.117 -0.003 0.000 1.127 44 I CA -0.382 60.913 61.300 -0.008 0.000 1.247 44 I CB 0.329 38.402 38.000 0.120 0.000 1.460 44 I HN 0.712 nan 8.210 nan 0.000 0.511 45 L N 1.838 123.042 121.223 -0.032 0.000 2.456 45 L HA 0.230 4.570 4.340 0.000 0.000 0.224 45 L C 0.643 177.510 176.870 -0.006 0.000 1.148 45 L CA 1.550 56.379 54.840 -0.018 0.000 0.825 45 L CB -0.557 41.482 42.059 -0.033 0.000 0.937 45 L HN 0.481 nan 8.230 nan 0.000 0.450 46 E N -0.806 119.391 120.200 -0.004 0.000 2.416 46 E HA 0.502 4.853 4.350 0.000 0.000 0.280 46 E C -1.444 175.175 176.600 0.032 0.000 1.055 46 E CA -0.499 55.910 56.400 0.014 0.000 0.825 46 E CB 1.869 31.575 29.700 0.010 0.000 1.312 46 E HN 0.348 nan 8.360 nan 0.000 0.452 47 Q N 0.170 119.999 119.800 0.049 0.000 2.565 47 Q HA 0.498 4.838 4.340 0.000 0.000 0.294 47 Q C -2.479 173.562 176.000 0.069 0.000 1.005 47 Q CA -1.751 54.098 55.803 0.077 0.000 0.771 47 Q CB 2.320 31.112 28.738 0.090 0.000 1.486 47 Q HN 0.173 nan 8.270 nan 0.000 0.422 48 P HA -0.023 nan 4.420 nan 0.000 0.291 48 P C -0.291 177.056 177.300 0.079 0.000 1.287 48 P CA 0.051 63.200 63.100 0.080 0.000 0.767 48 P CB 0.470 32.238 31.700 0.114 0.000 1.290 49 K N -0.234 120.219 120.400 0.090 0.000 2.404 49 K HA -0.001 4.319 4.320 0.000 0.000 0.194 49 K C 0.938 177.608 176.600 0.117 0.000 1.023 49 K CA 0.200 56.537 56.287 0.082 0.000 1.094 49 K CB 0.185 32.723 32.500 0.064 0.000 0.841 49 K HN 0.382 nan 8.250 nan 0.000 0.523 50 Q N 0.730 120.630 119.800 0.166 0.000 2.604 50 Q HA -0.284 4.056 4.340 0.000 0.000 0.160 50 Q C -0.784 175.401 176.000 0.307 0.000 1.724 50 Q CA 1.912 57.862 55.803 0.244 0.000 1.083 50 Q CB -0.491 28.377 28.738 0.216 0.000 1.016 50 Q HN 0.529 nan 8.270 nan 0.000 0.939 51 R N -1.852 118.759 120.500 0.186 0.000 2.518 51 R HA 0.603 4.943 4.340 0.000 0.000 0.287 51 R C 0.311 176.662 176.300 0.084 0.000 1.135 51 R CA -0.122 56.054 56.100 0.127 0.000 0.967 51 R CB 1.585 31.908 30.300 0.038 0.000 1.212 51 R HN 0.219 nan 8.270 nan 0.000 0.422 52 G N 2.502 111.351 108.800 0.082 0.000 3.914 52 G HA2 -0.053 3.907 3.960 0.000 0.000 0.187 52 G HA3 -0.053 3.907 3.960 0.000 0.000 0.187 52 G C -0.918 174.050 174.900 0.113 0.000 0.927 52 G CA -0.304 44.844 45.100 0.080 0.000 0.893 52 G HN 0.430 nan 8.290 nan 0.000 0.354 53 F N 3.632 123.592 119.950 0.018 0.000 2.399 53 F HA 0.711 5.238 4.527 0.000 0.000 0.342 53 F C 0.692 176.434 175.800 -0.096 0.000 1.106 53 F CA -1.256 56.767 58.000 0.038 0.000 1.196 53 F CB 1.064 40.173 39.000 0.182 0.000 1.163 53 F HN 0.081 nan 8.300 nan 0.000 0.547 54 R N 6.802 126.671 120.500 -1.052 0.000 2.287 54 R HA 0.206 4.546 4.340 0.000 0.000 0.327 54 R C -1.261 174.210 176.300 -1.383 0.000 1.109 54 R CA -0.645 54.890 56.100 -0.942 0.000 1.013 54 R CB -0.383 29.630 30.300 -0.479 0.000 1.126 54 R HN 0.446 nan 8.270 nan 0.000 0.503 55 F N 5.340 124.673 119.950 -1.029 0.000 2.506 55 F HA -0.023 4.504 4.527 0.000 0.000 0.387 55 F C 1.172 176.455 175.800 -0.860 0.000 1.053 55 F CA -0.073 57.450 58.000 -0.794 0.000 1.083 55 F CB -0.234 38.404 39.000 -0.604 0.000 1.010 55 F HN 0.366 nan 8.300 nan 0.000 0.551 56 R N 3.416 123.782 120.500 -0.222 0.000 2.641 56 R HA 0.376 4.716 4.340 0.000 0.000 0.269 56 R C -0.785 175.462 176.300 -0.088 0.000 1.074 56 R CA -0.447 55.638 56.100 -0.024 0.000 1.133 56 R CB 0.458 30.848 30.300 0.151 0.000 1.029 56 R HN 0.499 nan 8.270 nan 0.000 0.488 57 Y N -0.083 120.171 120.300 -0.076 0.000 2.564 57 Y HA 0.180 4.730 4.550 0.000 0.000 0.347 57 Y C 1.573 177.480 175.900 0.011 0.000 1.284 57 Y CA -1.030 57.054 58.100 -0.027 0.000 1.449 57 Y CB 0.290 38.746 38.460 -0.007 0.000 1.606 57 Y HN 0.324 nan 8.280 nan 0.000 0.594 58 V N 0.041 120.082 119.914 0.211 0.000 2.283 58 V HA -0.196 3.924 4.120 0.000 0.000 0.243 58 V C 1.284 177.443 176.094 0.110 0.000 1.039 58 V CA 1.549 63.925 62.300 0.126 0.000 1.016 58 V CB -0.118 31.765 31.823 0.099 0.000 0.650 58 V HN 0.886 nan 8.190 nan 0.000 0.449 59 C N 1.581 120.939 119.300 0.096 0.000 2.329 59 C HA 0.300 4.761 4.460 0.000 0.000 0.399 59 C C 1.681 176.699 174.990 0.046 0.000 1.323 59 C CA 0.406 59.460 59.018 0.059 0.000 1.721 59 C CB -2.173 25.586 27.740 0.031 0.000 2.124 59 C HN 0.752 nan 8.230 nan 0.000 0.585 60 E N 0.226 120.477 120.200 0.085 0.000 2.490 60 E HA 0.385 4.735 4.350 0.000 0.000 0.209 60 E C 0.879 177.556 176.600 0.129 0.000 0.971 60 E CA 0.815 57.257 56.400 0.069 0.000 0.988 60 E CB 0.559 30.318 29.700 0.098 0.000 1.029 60 E HN 0.709 nan 8.360 nan 0.000 0.496 61 G N 1.908 110.814 108.800 0.176 0.000 2.440 61 G HA2 -0.107 3.853 3.960 0.000 0.000 0.684 61 G HA3 -0.107 3.853 3.960 0.000 0.000 0.684 61 G C -2.870 172.158 174.900 0.213 0.000 1.309 61 G CA -0.621 44.635 45.100 0.260 0.000 0.931 61 G HN 0.032 nan 8.290 nan 0.000 0.612 62 P HA 0.392 nan 4.420 nan 0.000 0.276 62 P C 0.348 177.559 177.300 -0.149 0.000 1.243 62 P CA 0.375 63.451 63.100 -0.040 0.000 0.768 62 P CB 0.942 32.603 31.700 -0.064 0.000 0.856 63 S N 2.799 118.485 115.700 -0.024 0.000 3.604 63 S HA -0.181 4.289 4.470 0.000 0.000 0.181 63 S C 0.762 175.338 174.600 -0.040 0.000 0.504 63 S CA 0.423 58.626 58.200 0.006 0.000 1.393 63 S CB -1.540 61.659 63.200 -0.003 0.000 1.223 63 S HN 0.502 nan 8.310 nan 0.000 0.320 64 H N 0.813 119.948 119.070 0.108 0.000 2.708 64 H HA 0.366 4.923 4.556 0.000 0.000 0.309 64 H C 1.299 176.712 175.328 0.140 0.000 1.084 64 H CA 0.831 56.942 56.048 0.105 0.000 1.165 64 H CB -0.145 29.675 29.762 0.095 0.000 1.388 64 H HN 0.815 nan 8.280 nan 0.000 0.553 65 G N -1.454 107.468 108.800 0.203 0.000 2.356 65 G HA2 0.325 4.285 3.960 0.000 0.000 0.266 65 G HA3 0.325 4.285 3.960 0.000 0.000 0.266 65 G C -0.757 174.195 174.900 0.087 0.000 1.312 65 G CA -0.268 44.943 45.100 0.184 0.000 0.922 65 G HN 0.486 nan 8.290 nan 0.000 0.480 66 G N -1.641 107.135 108.800 -0.040 0.000 2.606 66 G HA2 0.620 4.580 3.960 0.000 0.000 0.300 66 G HA3 0.620 4.580 3.960 0.000 0.000 0.300 66 G C -1.547 173.004 174.900 -0.581 0.000 1.360 66 G CA -0.779 44.189 45.100 -0.220 0.000 0.783 66 G HN 0.935 nan 8.290 nan 0.000 0.484 67 L N 2.171 123.146 121.223 -0.413 0.000 2.315 67 L HA 0.295 4.635 4.340 0.000 0.000 0.278 67 L C -1.867 174.911 176.870 -0.154 0.000 1.088 67 L CA -1.393 53.231 54.840 -0.360 0.000 0.899 67 L CB 1.267 43.199 42.059 -0.212 0.000 1.277 67 L HN 0.270 nan 8.230 nan 0.000 0.431 68 P HA 0.154 nan 4.420 nan 0.000 0.313 68 P C 0.029 177.231 177.300 -0.164 0.000 1.332 68 P CA -0.285 62.623 63.100 -0.319 0.000 0.777 68 P CB 0.440 32.021 31.700 -0.199 0.000 1.599 69 G N -3.166 105.556 108.800 -0.130 0.000 2.692 69 G HA2 0.494 4.454 3.960 0.000 0.000 0.291 69 G HA3 0.494 4.454 3.960 0.000 0.000 0.291 69 G C -1.326 173.562 174.900 -0.020 0.000 1.423 69 G CA -0.292 44.785 45.100 -0.039 0.000 0.843 69 G HN 0.397 nan 8.290 nan 0.000 0.486 70 A N 0.437 123.263 122.820 0.011 0.000 3.017 70 A HA 0.529 4.849 4.320 0.000 0.000 0.283 70 A C 0.686 178.270 177.584 0.001 0.000 1.892 70 A CA 0.931 52.977 52.037 0.014 0.000 1.469 70 A CB -0.788 18.229 19.000 0.028 0.000 0.999 70 A HN 1.635 nan 8.150 nan 0.000 0.605 71 S N 0.529 116.222 115.700 -0.012 0.000 2.333 71 S HA 0.290 4.760 4.470 0.000 0.000 0.250 71 S C 0.765 175.349 174.600 -0.026 0.000 0.959 71 S CA -0.032 58.158 58.200 -0.016 0.000 1.037 71 S CB 0.284 63.473 63.200 -0.017 0.000 1.215 71 S HN 0.499 nan 8.310 nan 0.000 0.410 72 S N 3.009 118.699 115.700 -0.017 0.000 2.348 72 S HA 0.063 4.533 4.470 0.000 0.000 0.219 72 S C 1.120 175.710 174.600 -0.017 0.000 1.033 72 S CA 0.923 59.112 58.200 -0.017 0.000 0.974 72 S CB -0.377 62.818 63.200 -0.009 0.000 0.868 72 S HN 0.893 nan 8.310 nan 0.000 0.459 73 E N -0.322 119.872 120.200 -0.011 0.000 5.235 73 E HA -0.408 3.942 4.350 0.000 0.000 0.181 73 E C 0.697 177.294 176.600 -0.005 0.000 1.139 73 E CA 1.590 57.985 56.400 -0.007 0.000 1.955 73 E CB -0.730 28.964 29.700 -0.010 0.000 1.828 73 E HN 0.468 nan 8.360 nan 0.000 0.385 74 K N -3.106 117.290 120.400 -0.006 0.000 3.409 74 K HA -0.272 4.048 4.320 0.000 0.000 0.416 74 K C 1.011 177.609 176.600 -0.002 0.000 0.454 74 K CA 1.687 57.972 56.287 -0.003 0.000 1.833 74 K CB -1.406 31.094 32.500 -0.000 0.000 0.856 74 K HN 0.232 nan 8.250 nan 0.000 0.446 75 N N 1.381 120.080 118.700 -0.002 0.000 2.324 75 N HA -0.021 4.719 4.740 0.000 0.000 0.192 75 N C 0.724 176.233 175.510 -0.001 0.000 1.046 75 N CA 1.274 54.325 53.050 0.000 0.000 0.898 75 N CB 0.309 38.798 38.487 0.002 0.000 1.079 75 N HN 0.109 nan 8.380 nan 0.000 0.456 76 K N 0.296 120.695 120.400 -0.002 0.000 2.583 76 K HA 0.414 4.734 4.320 0.000 0.000 0.263 76 K C -0.513 176.075 176.600 -0.019 0.000 1.038 76 K CA -0.249 56.036 56.287 -0.003 0.000 1.031 76 K CB 1.091 33.595 32.500 0.006 0.000 1.399 76 K HN 0.014 nan 8.250 nan 0.000 0.531 77 K N -1.085 119.297 120.400 -0.030 0.000 2.092 77 K HA 0.514 4.834 4.320 0.000 0.000 0.252 77 K C -1.332 175.225 176.600 -0.073 0.000 0.988 77 K CA -1.045 55.196 56.287 -0.075 0.000 0.837 77 K CB 1.555 33.969 32.500 -0.143 0.000 1.493 77 K HN 0.480 nan 8.250 nan 0.000 0.449 78 S N -0.280 115.331 115.700 -0.149 0.000 2.537 78 S HA 0.589 5.059 4.470 0.000 0.000 0.271 78 S C -1.916 172.582 174.600 -0.171 0.000 1.148 78 S CA -0.641 57.515 58.200 -0.073 0.000 0.868 78 S CB 0.587 63.779 63.200 -0.014 0.000 1.115 78 S HN 0.442 nan 8.310 nan 0.000 0.461 79 Y N 1.913 122.202 120.300 -0.019 0.000 2.631 79 Y HA 0.578 5.128 4.550 0.000 0.000 0.328 79 Y C -2.046 173.849 175.900 -0.009 0.000 1.118 79 Y CA -2.394 55.696 58.100 -0.017 0.000 1.206 79 Y CB 0.737 39.182 38.460 -0.025 0.000 1.337 79 Y HN 0.426 nan 8.280 nan 0.000 0.515 80 P HA -0.000 nan 4.420 nan 0.000 0.264 80 P C -1.247 176.084 177.300 0.050 0.000 1.236 80 P CA 0.154 63.308 63.100 0.091 0.000 0.811 80 P CB 0.476 32.232 31.700 0.093 0.000 0.840 81 Q N 2.668 122.467 119.800 -0.001 0.000 2.307 81 Q HA 0.454 4.794 4.340 0.000 0.000 0.262 81 Q C 0.348 176.275 176.000 -0.120 0.000 0.961 81 Q CA -0.850 54.926 55.803 -0.045 0.000 0.882 81 Q CB 2.401 31.120 28.738 -0.031 0.000 1.264 81 Q HN 0.347 nan 8.270 nan 0.000 0.446 82 V N -0.620 119.195 119.914 -0.166 0.000 3.046 82 V HA 0.893 5.013 4.120 0.000 0.000 0.316 82 V C -0.476 175.528 176.094 -0.150 0.000 1.104 82 V CA -0.995 61.167 62.300 -0.230 0.000 1.006 82 V CB 2.194 33.739 31.823 -0.464 0.000 1.058 82 V HN 0.858 nan 8.190 nan 0.000 0.440 83 K N 1.061 121.387 120.400 -0.122 0.000 2.533 83 K HA 0.829 5.149 4.320 0.000 0.000 0.284 83 K C -2.008 174.546 176.600 -0.076 0.000 1.025 83 K CA -0.953 55.266 56.287 -0.113 0.000 0.900 83 K CB 2.046 34.475 32.500 -0.118 0.000 1.519 83 K HN 0.477 nan 8.250 nan 0.000 0.432 84 I N 1.209 121.721 120.570 -0.098 0.000 2.418 84 I HA 0.316 4.487 4.170 0.000 0.000 0.287 84 I C -0.730 175.373 176.117 -0.024 0.000 1.008 84 I CA -0.517 60.772 61.300 -0.019 0.000 1.104 84 I CB 1.617 39.640 38.000 0.038 0.000 1.264 84 I HN 0.813 nan 8.210 nan 0.000 0.438 85 C N 5.627 124.957 119.300 0.051 0.000 2.370 85 C HA 0.523 4.983 4.460 0.000 0.000 0.354 85 C C 1.343 176.408 174.990 0.126 0.000 1.218 85 C CA -0.210 58.851 59.018 0.072 0.000 2.154 85 C CB -0.022 27.750 27.740 0.054 0.000 2.391 85 C HN 0.974 nan 8.230 nan 0.000 0.540 86 N N 1.512 120.308 118.700 0.161 0.000 2.708 86 N HA -0.235 4.505 4.740 0.000 0.000 0.249 86 N C -0.122 175.458 175.510 0.118 0.000 1.097 86 N CA 1.422 54.535 53.050 0.105 0.000 0.710 86 N CB -1.447 37.045 38.487 0.008 0.000 1.032 86 N HN 0.888 nan 8.380 nan 0.000 0.551 87 Y N -2.984 117.304 120.300 -0.021 0.000 2.142 87 Y HA 0.375 4.925 4.550 0.000 0.000 0.367 87 Y C 1.318 177.218 175.900 -0.001 0.000 1.278 87 Y CA -0.428 57.667 58.100 -0.009 0.000 1.724 87 Y CB -0.052 38.409 38.460 0.001 0.000 1.476 87 Y HN -0.081 nan 8.280 nan 0.000 0.685 88 V N -0.637 119.194 119.914 -0.138 0.000 6.154 88 V HA 0.675 4.795 4.120 0.000 0.000 0.274 88 V C 0.899 176.826 176.094 -0.280 0.000 1.592 88 V CA 0.026 62.194 62.300 -0.219 0.000 0.638 88 V CB 0.798 32.612 31.823 -0.015 0.000 1.458 88 V HN 1.109 nan 8.190 nan 0.000 0.391 89 G N 0.542 109.315 108.800 -0.045 0.000 3.329 89 G HA2 0.411 4.371 3.960 0.000 0.000 0.180 89 G HA3 0.411 4.371 3.960 0.000 0.000 0.180 89 G C -2.383 172.615 174.900 0.164 0.000 1.640 89 G CA -0.226 44.891 45.100 0.028 0.000 1.018 89 G HN 0.637 nan 8.290 nan 0.000 0.581 90 P HA 0.467 nan 4.420 nan 0.000 0.272 90 P C -0.844 176.647 177.300 0.318 0.000 1.240 90 P CA 0.235 63.483 63.100 0.247 0.000 0.791 90 P CB 1.566 33.434 31.700 0.280 0.000 0.978 91 A N 1.010 123.905 122.820 0.125 0.000 2.590 91 A HA 0.499 4.819 4.320 0.000 0.000 0.296 91 A C -1.386 175.938 177.584 -0.434 0.000 1.050 91 A CA -0.776 51.160 52.037 -0.169 0.000 0.697 91 A CB 1.159 20.166 19.000 0.012 0.000 1.277 91 A HN 0.443 nan 8.150 nan 0.000 0.411 92 K N 1.501 121.438 120.400 -0.771 0.000 2.450 92 K HA 0.587 4.907 4.320 0.000 0.000 0.257 92 K C -0.981 175.091 176.600 -0.880 0.000 0.953 92 K CA -0.649 55.288 56.287 -0.584 0.000 0.844 92 K CB 2.250 34.557 32.500 -0.322 0.000 1.103 92 K HN 0.437 nan 8.250 nan 0.000 0.429 93 V N 4.840 124.462 119.914 -0.487 0.000 2.481 93 V HA 0.444 4.564 4.120 0.000 0.000 0.286 93 V C 0.414 176.369 176.094 -0.231 0.000 1.042 93 V CA -0.863 61.200 62.300 -0.395 0.000 0.928 93 V CB 0.945 32.696 31.823 -0.119 0.000 0.986 93 V HN 0.663 nan 8.190 nan 0.000 0.462 94 I N 2.688 123.106 120.570 -0.253 0.000 2.863 94 I HA 0.942 5.112 4.170 0.000 0.000 0.311 94 I C -0.605 175.481 176.117 -0.053 0.000 1.026 94 I CA -1.131 60.103 61.300 -0.111 0.000 1.077 94 I CB 2.212 40.123 38.000 -0.148 0.000 1.262 94 I HN 0.445 nan 8.210 nan 0.000 0.461 95 V N 1.380 121.251 119.914 -0.072 0.000 2.655 95 V HA 0.523 4.643 4.120 0.000 0.000 0.301 95 V C -0.976 175.080 176.094 -0.062 0.000 1.082 95 V CA -0.411 61.825 62.300 -0.107 0.000 0.899 95 V CB 1.475 33.096 31.823 -0.337 0.000 1.014 95 V HN 0.958 nan 8.190 nan 0.000 0.429 96 Q N 4.908 124.682 119.800 -0.043 0.000 2.353 96 Q HA 0.623 4.963 4.340 0.000 0.000 0.268 96 Q C -0.985 174.972 176.000 -0.071 0.000 1.045 96 Q CA -0.892 54.910 55.803 -0.003 0.000 0.811 96 Q CB 2.734 31.528 28.738 0.093 0.000 1.305 96 Q HN 0.882 nan 8.270 nan 0.000 0.447 97 L N 2.710 123.906 121.223 -0.046 0.000 2.500 97 L HA 0.228 4.568 4.340 0.000 0.000 0.272 97 L C 0.539 177.395 176.870 -0.023 0.000 1.149 97 L CA -0.574 54.236 54.840 -0.049 0.000 0.897 97 L CB 0.260 42.307 42.059 -0.021 0.000 1.178 97 L HN 0.528 nan 8.230 nan 0.000 0.473 98 V N 0.185 120.035 119.914 -0.107 0.000 2.975 98 V HA 0.578 4.698 4.120 0.000 0.000 0.318 98 V C 0.336 176.236 176.094 -0.324 0.000 1.077 98 V CA -0.687 61.509 62.300 -0.174 0.000 1.000 98 V CB 1.661 33.358 31.823 -0.211 0.000 1.066 98 V HN 0.623 nan 8.190 nan 0.000 0.452 99 T N 2.554 116.804 114.554 -0.507 0.000 2.882 99 T HA 0.231 4.581 4.350 0.000 0.000 0.287 99 T C 0.854 175.258 174.700 -0.493 0.000 0.992 99 T CA 0.302 61.961 62.100 -0.735 0.000 1.076 99 T CB 1.127 69.418 68.868 -0.961 0.000 0.961 99 T HN 0.964 nan 8.240 nan 0.000 0.490 100 N N 2.607 121.055 118.700 -0.421 0.000 2.009 100 N HA 0.010 4.750 4.740 0.000 0.000 0.195 100 N C 1.325 176.699 175.510 -0.225 0.000 1.076 100 N CA 2.142 55.027 53.050 -0.275 0.000 0.863 100 N CB -0.938 37.416 38.487 -0.222 0.000 1.062 100 N HN 0.911 nan 8.380 nan 0.000 0.425 101 G N -0.268 108.420 108.800 -0.187 0.000 2.498 101 G HA2 -0.369 3.591 3.960 0.000 0.000 0.668 101 G HA3 -0.369 3.591 3.960 0.000 0.000 0.668 101 G C 0.492 175.335 174.900 -0.095 0.000 1.358 101 G CA 0.920 45.943 45.100 -0.128 0.000 0.901 101 G HN 0.584 nan 8.290 nan 0.000 0.521 102 K N -0.158 120.204 120.400 -0.063 0.000 2.242 102 K HA 0.069 4.389 4.320 0.000 0.000 0.200 102 K C 0.314 176.889 176.600 -0.042 0.000 1.050 102 K CA 0.923 57.183 56.287 -0.044 0.000 0.981 102 K CB 0.205 32.690 32.500 -0.025 0.000 0.795 102 K HN 0.397 nan 8.250 nan 0.000 0.477 103 N N 1.849 120.530 118.700 -0.030 0.000 2.626 103 N HA 0.193 4.933 4.740 0.000 0.000 0.242 103 N C -0.653 174.842 175.510 -0.026 0.000 1.005 103 N CA -0.420 52.625 53.050 -0.008 0.000 0.905 103 N CB 0.782 39.289 38.487 0.033 0.000 1.128 103 N HN 0.180 nan 8.380 nan 0.000 0.512 104 I N 0.112 120.636 120.570 -0.077 0.000 2.828 104 I HA 0.098 4.268 4.170 0.000 0.000 0.292 104 I C -0.146 175.938 176.117 -0.055 0.000 1.206 104 I CA 0.256 61.475 61.300 -0.135 0.000 1.420 104 I CB -0.159 37.769 38.000 -0.120 0.000 1.368 104 I HN 0.597 nan 8.210 nan 0.000 0.556 105 H N 4.838 123.850 119.070 -0.097 0.000 2.966 105 H HA 0.555 5.111 4.556 0.000 0.000 0.330 105 H C -1.033 174.249 175.328 -0.076 0.000 1.292 105 H CA -1.381 54.621 56.048 -0.078 0.000 1.127 105 H CB 0.533 30.256 29.762 -0.065 0.000 1.863 105 H HN 0.480 nan 8.280 nan 0.000 0.543 106 L N 1.855 123.213 121.223 0.225 0.000 2.525 106 L HA 0.066 4.406 4.340 0.000 0.000 0.278 106 L C 0.431 177.439 176.870 0.230 0.000 1.218 106 L CA 0.906 55.832 54.840 0.143 0.000 0.878 106 L CB -0.592 41.516 42.059 0.081 0.000 1.127 106 L HN 0.863 nan 8.230 nan 0.000 0.492 107 H N 1.812 120.864 119.070 -0.031 0.000 2.458 107 H HA 0.287 4.843 4.556 0.000 0.000 0.330 107 H C 0.812 176.103 175.328 -0.061 0.000 1.111 107 H CA -0.203 55.788 56.048 -0.094 0.000 1.245 107 H CB 1.684 31.330 29.762 -0.194 0.000 1.456 107 H HN 0.807 nan 8.280 nan 0.000 0.488 108 A N 4.282 127.084 122.820 -0.030 0.000 1.908 108 A HA -0.139 4.181 4.320 0.000 0.000 0.218 108 A C 0.610 178.157 177.584 -0.062 0.000 1.181 108 A CA 0.891 52.893 52.037 -0.058 0.000 0.627 108 A CB -0.853 18.142 19.000 -0.008 0.000 0.818 108 A HN 0.857 nan 8.150 nan 0.000 0.445 109 H N -0.383 118.430 119.070 -0.427 0.000 2.852 109 H HA 0.339 4.895 4.556 0.000 0.000 0.362 109 H C -0.219 175.002 175.328 -0.179 0.000 1.122 109 H CA 0.006 55.865 56.048 -0.315 0.000 1.419 109 H CB 0.429 29.923 29.762 -0.446 0.000 1.401 109 H HN 0.320 nan 8.280 nan 0.000 0.609 110 S N 1.635 117.349 115.700 0.023 0.000 2.542 110 S HA 0.267 4.737 4.470 0.000 0.000 0.293 110 S C -0.395 174.201 174.600 -0.006 0.000 1.089 110 S CA -0.842 57.362 58.200 0.008 0.000 0.961 110 S CB 1.741 64.954 63.200 0.021 0.000 1.062 110 S HN 0.350 nan 8.310 nan 0.000 0.483 111 L N 2.874 124.091 121.223 -0.009 0.000 2.418 111 L HA 0.621 4.962 4.340 0.000 0.000 0.265 111 L C -1.089 175.786 176.870 0.008 0.000 1.143 111 L CA -0.203 54.627 54.840 -0.016 0.000 0.809 111 L CB 0.794 42.837 42.059 -0.027 0.000 1.124 111 L HN 0.424 nan 8.230 nan 0.000 0.456 112 V N 2.362 122.284 119.914 0.013 0.000 3.040 112 V HA 0.885 5.005 4.120 0.000 0.000 0.312 112 V C 0.377 176.487 176.094 0.026 0.000 1.115 112 V CA 0.139 62.454 62.300 0.026 0.000 0.998 112 V CB 1.227 33.069 31.823 0.032 0.000 1.042 112 V HN 1.118 nan 8.190 nan 0.000 0.433 113 G N 1.747 110.566 108.800 0.031 0.000 2.568 113 G HA2 -0.056 3.904 3.960 0.000 0.000 0.222 113 G HA3 -0.056 3.904 3.960 0.000 0.000 0.222 113 G C 0.008 174.936 174.900 0.048 0.000 1.321 113 G CA -0.073 45.044 45.100 0.029 0.000 0.893 113 G HN 0.892 nan 8.290 nan 0.000 0.569 114 K N -0.881 119.544 120.400 0.042 0.000 2.308 114 K HA -0.282 4.038 4.320 0.000 0.000 0.107 114 K C 1.267 178.003 176.600 0.227 0.000 1.310 114 K CA 2.264 58.605 56.287 0.091 0.000 0.644 114 K CB -1.453 31.018 32.500 -0.048 0.000 0.481 114 K HN 1.028 nan 8.250 nan 0.000 1.032 115 H N -0.525 118.543 119.070 -0.002 0.000 2.645 115 H HA 0.230 4.786 4.556 0.000 0.000 0.300 115 H C 0.085 175.434 175.328 0.034 0.000 1.065 115 H CA -0.876 55.174 56.048 0.003 0.000 1.173 115 H CB -0.238 29.514 29.762 -0.017 0.000 1.383 115 H HN 0.164 nan 8.280 nan 0.000 0.566 116 c N 2.027 120.712 118.600 0.142 0.000 2.466 116 c HA 0.292 4.862 4.570 0.000 0.000 0.379 116 c C 0.506 174.634 174.090 0.063 0.000 1.251 116 c CA -0.501 55.881 56.329 0.089 0.000 2.263 116 c CB 0.234 42.782 42.510 0.063 0.000 2.511 116 c HN 0.711 nan 8.230 nan 0.000 0.573 117 E N 0.596 120.825 120.200 0.049 0.000 2.406 117 E HA 0.322 4.672 4.350 0.000 0.000 0.297 117 E C -1.146 175.482 176.600 0.046 0.000 0.917 117 E CA -0.574 55.850 56.400 0.042 0.000 0.795 117 E CB 0.712 30.433 29.700 0.035 0.000 1.285 117 E HN 0.607 nan 8.360 nan 0.000 0.400 118 D N 2.599 123.028 120.400 0.048 0.000 2.835 118 D HA -0.175 4.465 4.640 0.000 0.000 0.230 118 D C 0.939 177.278 176.300 0.066 0.000 1.130 118 D CA 1.863 55.899 54.000 0.060 0.000 0.738 118 D CB -1.327 39.520 40.800 0.079 0.000 1.090 118 D HN 1.294 nan 8.370 nan 0.000 0.433 119 G N -1.246 107.583 108.800 0.049 0.000 2.189 119 G HA2 -0.297 3.663 3.960 0.000 0.000 0.267 119 G HA3 -0.297 3.663 3.960 0.000 0.000 0.267 119 G C 0.351 175.277 174.900 0.043 0.000 0.975 119 G CA 0.597 45.721 45.100 0.041 0.000 0.644 119 G HN 1.042 nan 8.290 nan 0.000 0.537 120 V N 1.074 121.020 119.914 0.053 0.000 2.350 120 V HA 0.620 4.740 4.120 0.000 0.000 0.285 120 V C 0.553 176.659 176.094 0.019 0.000 1.014 120 V CA -0.731 61.591 62.300 0.036 0.000 0.831 120 V CB 0.912 32.767 31.823 0.053 0.000 1.000 120 V HN 0.447 nan 8.190 nan 0.000 0.433 121 c N 5.271 123.890 118.600 0.032 0.000 2.593 121 c HA 0.576 5.146 4.570 0.000 0.000 0.409 121 c C 0.821 174.993 174.090 0.136 0.000 1.304 121 c CA 0.086 56.486 56.329 0.118 0.000 2.007 121 c CB 0.436 43.071 42.510 0.209 0.000 2.614 121 c HN 0.949 nan 8.230 nan 0.000 0.585 122 T N 3.962 118.617 114.554 0.168 0.000 2.864 122 T HA 0.387 4.737 4.350 0.000 0.000 0.310 122 T C -0.469 174.360 174.700 0.214 0.000 1.040 122 T CA -0.206 61.972 62.100 0.130 0.000 0.977 122 T CB 1.018 69.935 68.868 0.083 0.000 0.976 122 T HN 0.539 nan 8.240 nan 0.000 0.459 123 V N 3.401 123.406 119.914 0.152 0.000 2.732 123 V HA 0.524 4.644 4.120 0.000 0.000 0.310 123 V C 0.724 176.810 176.094 -0.013 0.000 1.053 123 V CA -0.042 62.335 62.300 0.128 0.000 0.957 123 V CB 2.112 33.720 31.823 -0.359 0.000 1.018 123 V HN 0.946 nan 8.190 nan 0.000 0.452 124 T N 3.614 118.167 114.554 -0.002 0.000 3.207 124 T HA 0.299 4.649 4.350 0.000 0.000 0.229 124 T C 1.058 175.709 174.700 -0.083 0.000 0.999 124 T CA 0.638 62.704 62.100 -0.056 0.000 1.386 124 T CB -0.450 68.413 68.868 -0.008 0.000 1.130 124 T HN 1.853 nan 8.240 nan 0.000 0.435 125 A N 1.007 123.793 122.820 -0.057 0.000 2.560 125 A HA -0.034 4.286 4.320 0.000 0.000 0.299 125 A C 1.031 178.592 177.584 -0.038 0.000 1.484 125 A CA 0.850 52.847 52.037 -0.067 0.000 0.749 125 A CB -1.841 17.083 19.000 -0.127 0.000 1.072 125 A HN 0.829 nan 8.150 nan 0.000 0.426 126 G N -0.277 108.529 108.800 0.011 0.000 3.805 126 G HA2 0.487 4.447 3.960 0.000 0.000 0.290 126 G HA3 0.487 4.447 3.960 0.000 0.000 0.290 126 G C -0.557 174.400 174.900 0.094 0.000 1.077 126 G CA 0.267 45.409 45.100 0.070 0.000 0.852 126 G HN 0.616 nan 8.290 nan 0.000 0.531 127 P HA 0.056 nan 4.420 nan 0.000 0.215 127 P C 0.880 178.237 177.300 0.096 0.000 1.173 127 P CA 0.816 63.953 63.100 0.061 0.000 0.663 127 P CB 0.655 32.371 31.700 0.028 0.000 0.720 128 K N -0.798 119.650 120.400 0.080 0.000 2.078 128 K HA 0.103 4.423 4.320 0.000 0.000 0.203 128 K C 0.868 177.563 176.600 0.159 0.000 1.043 128 K CA 0.920 57.280 56.287 0.122 0.000 0.960 128 K CB -0.456 32.088 32.500 0.073 0.000 0.761 128 K HN 0.295 nan 8.250 nan 0.000 0.448 129 D N 0.508 120.915 120.400 0.011 0.000 2.225 129 D HA 0.087 4.727 4.640 0.000 0.000 0.249 129 D C -0.260 175.910 176.300 -0.216 0.000 1.052 129 D CA -0.059 53.843 54.000 -0.164 0.000 0.909 129 D CB 1.567 42.285 40.800 -0.138 0.000 1.186 129 D HN 0.003 nan 8.370 nan 0.000 0.431 130 M N 1.699 121.018 119.600 -0.468 0.000 2.756 130 M HA 0.126 4.606 4.480 0.000 0.000 0.320 130 M C -1.227 174.933 176.300 -0.233 0.000 1.245 130 M CA -0.233 54.890 55.300 -0.294 0.000 0.972 130 M CB 0.332 32.759 32.600 -0.289 0.000 1.327 130 M HN 0.027 nan 8.290 nan 0.000 0.505 131 V N 1.437 121.225 119.914 -0.210 0.000 2.350 131 V HA 0.334 4.454 4.120 0.000 0.000 0.276 131 V C -0.265 175.731 176.094 -0.163 0.000 1.028 131 V CA -0.616 61.582 62.300 -0.169 0.000 0.860 131 V CB 1.221 32.955 31.823 -0.149 0.000 0.990 131 V HN 0.060 nan 8.190 nan 0.000 0.453 132 V N 4.008 123.817 119.914 -0.174 0.000 2.409 132 V HA 0.706 4.826 4.120 0.000 0.000 0.291 132 V C 0.690 176.624 176.094 -0.265 0.000 1.020 132 V CA -0.471 61.681 62.300 -0.248 0.000 0.848 132 V CB 1.687 33.334 31.823 -0.293 0.000 0.990 132 V HN 0.888 nan 8.190 nan 0.000 0.430 133 G N 3.013 111.631 108.800 -0.303 0.000 2.322 133 G HA2 0.600 4.560 3.960 0.000 0.000 0.309 133 G HA3 0.600 4.560 3.960 0.000 0.000 0.309 133 G C -0.965 173.702 174.900 -0.388 0.000 1.121 133 G CA -0.320 44.640 45.100 -0.233 0.000 0.886 133 G HN 0.502 nan 8.290 nan 0.000 0.447 134 F N 2.526 122.344 119.950 -0.219 0.000 2.351 134 F HA 0.512 5.039 4.527 0.000 0.000 0.362 134 F C 0.902 176.558 175.800 -0.241 0.000 1.131 134 F CA -0.297 57.558 58.000 -0.241 0.000 1.187 134 F CB 1.203 40.089 39.000 -0.190 0.000 1.434 134 F HN 0.569 nan 8.300 nan 0.000 0.553 135 A N 2.636 125.246 122.820 -0.350 0.000 2.306 135 A HA 0.426 4.746 4.320 0.000 0.000 0.330 135 A C 0.548 177.807 177.584 -0.541 0.000 1.146 135 A CA -0.795 50.720 52.037 -0.870 0.000 0.827 135 A CB 0.298 18.451 19.000 -1.412 0.000 1.178 135 A HN 0.826 nan 8.150 nan 0.000 0.490 136 N N -0.898 117.536 118.700 -0.443 0.000 2.696 136 N HA -0.132 4.609 4.740 0.000 0.000 0.256 136 N C -1.072 174.413 175.510 -0.043 0.000 1.031 136 N CA 0.194 53.205 53.050 -0.065 0.000 0.730 136 N CB -1.092 37.331 38.487 -0.107 0.000 0.894 136 N HN 0.597 nan 8.380 nan 0.000 0.544 137 L N 0.731 121.947 121.223 -0.012 0.000 2.307 137 L HA 0.658 4.998 4.340 0.000 0.000 0.284 137 L C 1.166 177.992 176.870 -0.073 0.000 1.023 137 L CA -0.713 54.114 54.840 -0.022 0.000 0.810 137 L CB 1.797 43.858 42.059 0.003 0.000 1.231 137 L HN 0.161 nan 8.230 nan 0.000 0.423 138 G N 3.241 112.023 108.800 -0.030 0.000 2.454 138 G HA2 0.773 4.733 3.960 0.000 0.000 0.329 138 G HA3 0.773 4.733 3.960 0.000 0.000 0.329 138 G C -0.886 174.026 174.900 0.020 0.000 1.177 138 G CA -0.529 44.577 45.100 0.011 0.000 0.951 138 G HN 0.453 nan 8.290 nan 0.000 0.485 139 I N 0.761 121.384 120.570 0.090 0.000 2.418 139 I HA 0.269 4.439 4.170 0.000 0.000 0.287 139 I C -1.008 175.096 176.117 -0.021 0.000 1.008 139 I CA -0.676 60.614 61.300 -0.017 0.000 1.104 139 I CB 2.109 39.984 38.000 -0.209 0.000 1.264 139 I HN 0.155 nan 8.210 nan 0.000 0.438 140 L N 6.808 128.002 121.223 -0.049 0.000 2.282 140 L HA 0.391 4.731 4.340 0.000 0.000 0.288 140 L C -0.208 176.522 176.870 -0.233 0.000 1.033 140 L CA 0.009 54.794 54.840 -0.092 0.000 0.807 140 L CB 0.587 42.634 42.059 -0.021 0.000 1.209 140 L HN 0.465 nan 8.230 nan 0.000 0.423 141 H N 3.128 121.815 119.070 -0.638 0.000 2.548 141 H HA 0.309 4.865 4.556 0.000 0.000 0.331 141 H C -0.518 174.520 175.328 -0.483 0.000 1.093 141 H CA -0.802 54.596 56.048 -1.083 0.000 1.367 141 H CB 1.977 30.876 29.762 -1.438 0.000 1.455 141 H HN 0.426 nan 8.280 nan 0.000 0.519 142 V N 3.768 123.514 119.914 -0.281 0.000 2.785 142 V HA 0.057 4.177 4.120 0.000 0.000 0.300 142 V C 0.279 176.450 176.094 0.129 0.000 1.062 142 V CA -0.370 61.962 62.300 0.054 0.000 1.029 142 V CB 1.662 33.580 31.823 0.157 0.000 1.024 142 V HN 0.845 nan 8.190 nan 0.000 0.477 143 T N 5.464 120.098 114.554 0.133 0.000 2.932 143 T HA 0.065 4.415 4.350 0.000 0.000 0.312 143 T C 1.130 175.906 174.700 0.127 0.000 1.071 143 T CA 0.397 62.577 62.100 0.133 0.000 1.128 143 T CB 0.459 69.388 68.868 0.102 0.000 0.984 143 T HN 0.892 nan 8.240 nan 0.000 0.549 144 K N 1.694 122.165 120.400 0.117 0.000 2.585 144 K HA -0.025 4.295 4.320 0.000 0.000 0.194 144 K C 1.376 178.029 176.600 0.088 0.000 1.037 144 K CA 1.239 57.587 56.287 0.102 0.000 0.964 144 K CB 0.127 32.678 32.500 0.085 0.000 0.787 144 K HN 0.448 nan 8.250 nan 0.000 0.488 145 K N 0.188 120.641 120.400 0.089 0.000 2.329 145 K HA 0.117 4.437 4.320 0.000 0.000 0.198 145 K C 1.063 177.729 176.600 0.111 0.000 1.085 145 K CA 0.101 56.438 56.287 0.085 0.000 0.961 145 K CB 0.371 32.911 32.500 0.067 0.000 0.971 145 K HN -0.099 nan 8.250 nan 0.000 0.502 146 K N 1.494 121.958 120.400 0.107 0.000 2.551 146 K HA 0.032 4.352 4.320 0.000 0.000 0.192 146 K C 1.434 178.103 176.600 0.115 0.000 1.027 146 K CA 0.241 56.593 56.287 0.108 0.000 1.059 146 K CB -0.342 32.211 32.500 0.089 0.000 0.831 146 K HN -0.068 nan 8.250 nan 0.000 0.508 147 V N 0.380 120.375 119.914 0.135 0.000 2.216 147 V HA -0.264 3.856 4.120 0.000 0.000 0.243 147 V C 1.832 178.010 176.094 0.140 0.000 1.044 147 V CA 1.870 64.249 62.300 0.132 0.000 0.995 147 V CB -0.674 31.230 31.823 0.135 0.000 0.633 147 V HN 0.289 nan 8.190 nan 0.000 0.446 148 F N 2.184 122.148 119.950 0.024 0.000 2.045 148 F HA -0.340 4.187 4.527 0.000 0.000 0.297 148 F C 2.671 178.480 175.800 0.014 0.000 1.114 148 F CA 2.658 60.665 58.000 0.012 0.000 1.207 148 F CB -0.665 38.340 39.000 0.008 0.000 0.964 148 F HN 0.480 nan 8.300 nan 0.000 0.486 149 E N -1.133 119.054 120.200 -0.021 0.000 2.085 149 E HA -0.207 4.143 4.350 0.000 0.000 0.194 149 E C 1.979 178.505 176.600 -0.124 0.000 0.994 149 E CA 1.933 58.248 56.400 -0.141 0.000 0.801 149 E CB -1.093 28.631 29.700 0.039 0.000 0.743 149 E HN 0.418 nan 8.360 nan 0.000 0.453 150 T N 1.230 115.762 114.554 -0.036 0.000 2.821 150 T HA -0.083 4.267 4.350 0.000 0.000 0.267 150 T C 1.711 176.384 174.700 -0.044 0.000 1.046 150 T CA 1.010 63.099 62.100 -0.019 0.000 1.139 150 T CB -0.245 68.639 68.868 0.028 0.000 0.871 150 T HN 0.095 nan 8.240 nan 0.000 0.454 151 L N 1.669 122.856 121.223 -0.060 0.000 1.970 151 L HA -0.067 4.274 4.340 0.000 0.000 0.212 151 L C 2.292 179.092 176.870 -0.117 0.000 1.071 151 L CA 1.953 56.756 54.840 -0.063 0.000 0.751 151 L CB -0.992 41.038 42.059 -0.047 0.000 0.889 151 L HN 0.091 nan 8.230 nan 0.000 0.432 152 E N -0.154 119.906 120.200 -0.233 0.000 2.095 152 E HA -0.328 4.022 4.350 0.000 0.000 0.212 152 E C 2.147 178.667 176.600 -0.133 0.000 1.044 152 E CA 2.374 58.629 56.400 -0.241 0.000 0.857 152 E CB -0.648 28.820 29.700 -0.386 0.000 0.764 152 E HN 0.668 nan 8.360 nan 0.000 0.462 153 A N 0.171 122.925 122.820 -0.109 0.000 1.933 153 A HA -0.215 4.105 4.320 0.000 0.000 0.218 153 A C 2.118 179.685 177.584 -0.029 0.000 1.175 153 A CA 1.932 53.936 52.037 -0.055 0.000 0.628 153 A CB -0.505 18.473 19.000 -0.037 0.000 0.814 153 A HN 0.103 nan 8.150 nan 0.000 0.444 154 R N -0.091 120.394 120.500 -0.026 0.000 2.105 154 R HA -0.006 4.335 4.340 0.000 0.000 0.239 154 R C 1.557 177.842 176.300 -0.024 0.000 1.135 154 R CA 1.780 57.878 56.100 -0.003 0.000 0.967 154 R CB -0.537 29.765 30.300 0.004 0.000 0.861 154 R HN 0.564 nan 8.270 nan 0.000 0.442 155 M N -0.360 119.213 119.600 -0.044 0.000 2.686 155 M HA 0.097 4.577 4.480 0.000 0.000 0.216 155 M C 0.172 176.441 176.300 -0.051 0.000 1.221 155 M CA 0.597 55.864 55.300 -0.055 0.000 0.992 155 M CB 0.548 33.114 32.600 -0.056 0.000 1.739 155 M HN 0.041 nan 8.290 nan 0.000 0.461 156 T N -1.781 112.750 114.554 -0.038 0.000 3.168 156 T HA -0.003 4.347 4.350 0.000 0.000 0.261 156 T C 1.458 176.159 174.700 0.002 0.000 0.931 156 T CA 0.077 62.163 62.100 -0.022 0.000 0.949 156 T CB 0.365 69.222 68.868 -0.018 0.000 1.229 156 T HN 0.289 nan 8.240 nan 0.000 0.504 157 E N 2.424 122.639 120.200 0.024 0.000 2.265 157 E HA 0.087 4.437 4.350 0.000 0.000 0.196 157 E C 1.799 178.480 176.600 0.135 0.000 0.996 157 E CA 1.447 57.904 56.400 0.095 0.000 0.832 157 E CB -0.234 29.539 29.700 0.123 0.000 0.756 157 E HN 0.482 nan 8.360 nan 0.000 0.491 158 A N -0.763 122.011 122.820 -0.078 0.000 1.973 158 A HA 0.078 4.398 4.320 0.000 0.000 0.210 158 A C 2.389 179.807 177.584 -0.277 0.000 1.200 158 A CA 0.515 52.249 52.037 -0.504 0.000 0.707 158 A CB -0.680 17.883 19.000 -0.728 0.000 0.862 158 A HN 0.421 nan 8.150 nan 0.000 0.461 159 C N -0.092 119.129 119.300 -0.131 0.000 2.442 159 C HA -0.110 4.350 4.460 0.000 0.000 0.279 159 C C 2.542 177.525 174.990 -0.011 0.000 1.237 159 C CA 1.208 60.187 59.018 -0.064 0.000 1.722 159 C CB -1.298 26.421 27.740 -0.036 0.000 2.056 159 C HN 0.628 nan 8.230 nan 0.000 0.469 160 I N -0.202 120.377 120.570 0.015 0.000 2.208 160 I HA -0.172 3.998 4.170 0.000 0.000 0.245 160 I C 1.753 177.917 176.117 0.078 0.000 1.097 160 I CA 1.335 62.661 61.300 0.043 0.000 1.363 160 I CB -0.445 37.583 38.000 0.047 0.000 1.051 160 I HN 0.374 nan 8.210 nan 0.000 0.413 161 R N 0.385 120.968 120.500 0.138 0.000 2.580 161 R HA 0.289 4.629 4.340 0.000 0.000 0.267 161 R C 0.511 176.961 176.300 0.249 0.000 1.125 161 R CA 0.033 56.277 56.100 0.240 0.000 1.188 161 R CB 0.258 30.843 30.300 0.474 0.000 1.155 161 R HN 0.160 nan 8.270 nan 0.000 0.586 162 G N 1.828 110.799 108.800 0.285 0.000 3.515 162 G HA2 0.328 4.288 3.960 0.000 0.000 0.288 162 G HA3 0.328 4.288 3.960 0.000 0.000 0.288 162 G C -1.261 173.884 174.900 0.409 0.000 1.012 162 G CA 0.091 45.328 45.100 0.229 0.000 1.689 162 G HN 0.516 nan 8.290 nan 0.000 0.572 163 Y N -2.540 117.816 120.300 0.093 0.000 2.457 163 Y HA 0.383 4.933 4.550 0.000 0.000 0.322 163 Y C -0.579 175.359 175.900 0.063 0.000 1.218 163 Y CA -2.818 55.350 58.100 0.113 0.000 1.116 163 Y CB -0.217 38.340 38.460 0.161 0.000 1.335 163 Y HN 0.213 nan 8.280 nan 0.000 0.452 164 N N 3.595 122.276 118.700 -0.031 0.000 2.664 164 N HA -0.177 4.563 4.740 0.000 0.000 0.296 164 N C -2.434 172.957 175.510 -0.199 0.000 1.153 164 N CA 1.240 54.218 53.050 -0.120 0.000 0.765 164 N CB -0.071 38.346 38.487 -0.115 0.000 0.962 164 N HN 0.713 nan 8.380 nan 0.000 0.564 165 P HA 0.095 nan 4.420 nan 0.000 0.195 165 P C 0.875 178.144 177.300 -0.053 0.000 1.172 165 P CA 0.883 63.930 63.100 -0.090 0.000 0.850 165 P CB 0.287 31.963 31.700 -0.039 0.000 0.699 166 G N -0.492 108.297 108.800 -0.019 0.000 3.591 166 G HA2 0.280 4.240 3.960 0.000 0.000 0.282 166 G HA3 0.280 4.240 3.960 0.000 0.000 0.282 166 G C 0.428 175.335 174.900 0.012 0.000 1.238 166 G CA 0.061 45.165 45.100 0.007 0.000 0.993 166 G HN 0.185 nan 8.290 nan 0.000 0.542 167 L N -0.187 121.031 121.223 -0.009 0.000 3.168 167 L HA 0.587 4.927 4.340 0.000 0.000 0.277 167 L C 0.554 177.417 176.870 -0.011 0.000 1.245 167 L CA 0.161 54.995 54.840 -0.010 0.000 1.035 167 L CB 0.760 42.802 42.059 -0.029 0.000 1.399 167 L HN 0.119 nan 8.230 nan 0.000 0.580 168 L N -2.495 118.728 121.223 0.000 0.000 4.070 168 L HA 0.295 4.635 4.340 0.000 0.000 0.398 168 L C 0.028 176.925 176.870 0.044 0.000 1.215 168 L CA 0.354 55.202 54.840 0.014 0.000 1.332 168 L CB 0.623 42.668 42.059 -0.024 0.000 1.499 168 L HN -0.071 nan 8.230 nan 0.000 0.613 169 V N -1.703 118.230 119.914 0.033 0.000 4.178 169 V HA 0.319 4.440 4.120 0.000 0.000 0.173 169 V C -0.247 175.885 176.094 0.063 0.000 1.265 169 V CA 0.086 62.398 62.300 0.020 0.000 1.269 169 V CB 0.900 32.729 31.823 0.009 0.000 1.466 169 V HN 0.313 nan 8.190 nan 0.000 0.573 170 H N -0.508 118.545 119.070 -0.029 0.000 2.877 170 H HA 0.341 4.897 4.556 0.000 0.000 0.347 170 H C -0.619 174.706 175.328 -0.005 0.000 1.042 170 H CA -0.341 55.695 56.048 -0.020 0.000 1.276 170 H CB 1.943 31.692 29.762 -0.022 0.000 1.681 170 H HN 0.232 nan 8.280 nan 0.000 0.521 171 S N 3.912 119.755 115.700 0.238 0.000 3.227 171 S HA -0.014 4.456 4.470 0.000 0.000 0.249 171 S C -0.007 174.542 174.600 -0.084 0.000 1.322 171 S CA 0.139 58.377 58.200 0.063 0.000 1.253 171 S CB -0.357 62.894 63.200 0.085 0.000 1.076 171 S HN 0.576 nan 8.310 nan 0.000 0.471 172 D N 0.170 120.402 120.400 -0.280 0.000 2.514 172 D HA 0.167 4.807 4.640 0.000 0.000 0.225 172 D C 0.080 176.285 176.300 -0.158 0.000 1.159 172 D CA -0.004 53.806 54.000 -0.317 0.000 0.823 172 D CB 0.465 40.874 40.800 -0.652 0.000 1.097 172 D HN 0.238 nan 8.370 nan 0.000 0.519 173 L N 1.041 122.210 121.223 -0.089 0.000 3.096 173 L HA 0.449 4.789 4.340 0.000 0.000 0.272 173 L C 1.469 178.384 176.870 0.075 0.000 1.311 173 L CA -0.203 54.636 54.840 -0.003 0.000 0.943 173 L CB -0.148 41.902 42.059 -0.015 0.000 1.348 173 L HN -0.124 nan 8.230 nan 0.000 0.562 174 A N -0.726 122.176 122.820 0.136 0.000 2.245 174 A HA -0.123 4.197 4.320 0.000 0.000 0.217 174 A C 0.571 178.241 177.584 0.143 0.000 1.171 174 A CA 1.499 53.632 52.037 0.160 0.000 0.688 174 A CB -0.313 18.827 19.000 0.232 0.000 0.781 174 A HN 0.371 nan 8.150 nan 0.000 0.479 175 Y N -3.803 116.485 120.300 -0.021 0.000 2.914 175 Y HA 0.565 5.115 4.550 0.000 0.000 0.315 175 Y C 0.717 176.610 175.900 -0.013 0.000 1.345 175 Y CA -1.394 56.700 58.100 -0.010 0.000 1.121 175 Y CB 0.455 38.910 38.460 -0.009 0.000 1.363 175 Y HN -0.098 nan 8.280 nan 0.000 0.566 176 L N 0.785 122.116 121.223 0.181 0.000 3.981 176 L HA -0.225 4.115 4.340 0.000 0.000 0.403 176 L C 0.239 177.141 176.870 0.053 0.000 1.192 176 L CA 0.899 55.794 54.840 0.090 0.000 0.910 176 L CB -1.282 40.814 42.059 0.062 0.000 2.088 176 L HN 0.966 nan 8.230 nan 0.000 0.769 177 Q N 0.145 119.974 119.800 0.048 0.000 3.050 177 Q HA 0.521 4.861 4.340 0.000 0.000 0.256 177 Q C 1.075 177.113 176.000 0.065 0.000 1.161 177 Q CA 0.482 56.312 55.803 0.044 0.000 0.329 177 Q CB 0.477 29.229 28.738 0.023 0.000 5.721 177 Q HN 0.495 nan 8.270 nan 0.000 0.326 178 A N 1.347 124.205 122.820 0.063 0.000 2.916 178 A HA 0.062 4.382 4.320 0.000 0.000 0.254 178 A C 0.388 177.988 177.584 0.028 0.000 1.544 178 A CA -0.066 51.994 52.037 0.040 0.000 1.224 178 A CB -0.345 18.673 19.000 0.031 0.000 1.012 178 A HN 0.487 nan 8.150 nan 0.000 0.636 179 E N -0.092 120.132 120.200 0.039 0.000 2.418 179 E HA 0.022 4.373 4.350 0.000 0.000 0.197 179 E C 1.537 178.152 176.600 0.025 0.000 1.026 179 E CA 0.815 57.241 56.400 0.043 0.000 0.862 179 E CB -0.108 29.630 29.700 0.063 0.000 0.799 179 E HN 0.993 nan 8.360 nan 0.000 0.518 180 G N 0.968 109.776 108.800 0.014 0.000 2.199 180 G HA2 -0.266 3.694 3.960 0.000 0.000 0.254 180 G HA3 -0.266 3.694 3.960 0.000 0.000 0.254 180 G C 0.725 175.629 174.900 0.006 0.000 0.982 180 G CA 0.105 45.206 45.100 0.000 0.000 0.632 180 G HN 0.532 nan 8.290 nan 0.000 0.529 181 G N 0.412 109.223 108.800 0.017 0.000 2.254 181 G HA2 0.502 4.462 3.960 0.000 0.000 0.253 181 G HA3 0.502 4.462 3.960 0.000 0.000 0.253 181 G C 1.371 176.280 174.900 0.015 0.000 1.246 181 G CA 0.588 45.698 45.100 0.017 0.000 0.946 181 G HN 1.268 nan 8.290 nan 0.000 0.474 182 G N 1.379 110.185 108.800 0.010 0.000 2.503 182 G HA2 -0.106 3.854 3.960 0.000 0.000 0.221 182 G HA3 -0.106 3.854 3.960 0.000 0.000 0.221 182 G C 0.617 175.527 174.900 0.016 0.000 1.131 182 G CA 1.354 46.461 45.100 0.010 0.000 0.756 182 G HN 0.781 nan 8.290 nan 0.000 0.572 183 D N -1.963 118.447 120.400 0.017 0.000 2.676 183 D HA 0.084 4.724 4.640 0.000 0.000 0.170 183 D C -0.634 175.676 176.300 0.016 0.000 1.202 183 D CA -0.645 53.367 54.000 0.020 0.000 1.364 183 D CB -0.100 40.711 40.800 0.018 0.000 1.411 183 D HN -0.112 nan 8.370 nan 0.000 0.664 184 R N 1.576 122.087 120.500 0.018 0.000 2.458 184 R HA 0.166 4.506 4.340 0.000 0.000 0.303 184 R C 0.223 176.530 176.300 0.010 0.000 1.013 184 R CA -0.086 56.022 56.100 0.014 0.000 1.026 184 R CB 0.179 30.489 30.300 0.017 0.000 0.948 184 R HN 0.289 nan 8.270 nan 0.000 0.417 185 Q N 3.867 123.671 119.800 0.007 0.000 2.325 185 Q HA 0.072 4.412 4.340 0.000 0.000 0.256 185 Q C -0.875 175.126 176.000 0.003 0.000 1.142 185 Q CA 0.032 55.838 55.803 0.005 0.000 0.902 185 Q CB 0.203 28.943 28.738 0.003 0.000 1.350 185 Q HN 0.405 nan 8.270 nan 0.000 0.449 186 L N 4.525 125.750 121.223 0.003 0.000 2.505 186 L HA 0.158 4.498 4.340 0.000 0.000 0.275 186 L C 0.400 177.270 176.870 -0.000 0.000 1.264 186 L CA 0.207 55.048 54.840 0.000 0.000 1.148 186 L CB -1.329 40.730 42.059 -0.001 0.000 1.377 186 L HN 0.547 nan 8.230 nan 0.000 0.442 187 T N 0.317 114.870 114.554 -0.002 0.000 2.826 187 T HA -0.169 4.181 4.350 0.000 0.000 0.301 187 T C 1.021 175.721 174.700 0.001 0.000 1.038 187 T CA 0.371 62.470 62.100 -0.002 0.000 1.134 187 T CB 0.223 69.088 68.868 -0.005 0.000 1.083 187 T HN 0.566 nan 8.240 nan 0.000 0.494 188 D N 0.678 121.080 120.400 0.002 0.000 2.389 188 D HA -0.066 4.574 4.640 0.000 0.000 0.221 188 D C 2.014 178.318 176.300 0.006 0.000 0.974 188 D CA 0.699 54.702 54.000 0.005 0.000 0.923 188 D CB 0.162 40.965 40.800 0.005 0.000 0.892 188 D HN 0.252 nan 8.370 nan 0.000 0.518 189 R N 0.010 120.512 120.500 0.003 0.000 2.103 189 R HA 0.083 4.423 4.340 0.000 0.000 0.212 189 R C 1.640 177.942 176.300 0.003 0.000 1.107 189 R CA 0.596 56.698 56.100 0.003 0.000 1.025 189 R CB 0.057 30.355 30.300 -0.003 0.000 0.929 189 R HN 0.182 nan 8.270 nan 0.000 0.456 190 E N 1.155 121.353 120.200 -0.002 0.000 2.285 190 E HA -0.126 4.225 4.350 0.000 0.000 0.194 190 E C 1.680 178.282 176.600 0.003 0.000 0.997 190 E CA 0.800 57.197 56.400 -0.005 0.000 0.845 190 E CB 0.050 29.743 29.700 -0.012 0.000 0.782 190 E HN 0.415 nan 8.360 nan 0.000 0.491 191 K N 0.843 121.246 120.400 0.004 0.000 2.305 191 K HA 0.030 4.350 4.320 0.000 0.000 0.199 191 K C 1.501 178.107 176.600 0.010 0.000 1.047 191 K CA 0.659 56.948 56.287 0.003 0.000 0.976 191 K CB 0.236 32.737 32.500 0.001 0.000 0.765 191 K HN -0.181 nan 8.250 nan 0.000 0.474 192 E N 0.983 121.194 120.200 0.018 0.000 2.481 192 E HA 0.038 4.388 4.350 0.000 0.000 0.195 192 E C 1.718 178.344 176.600 0.045 0.000 1.047 192 E CA 0.397 56.813 56.400 0.028 0.000 0.867 192 E CB 0.118 29.833 29.700 0.026 0.000 0.858 192 E HN 0.489 nan 8.360 nan 0.000 0.513 193 I N -0.020 120.581 120.570 0.052 0.000 2.339 193 I HA -0.180 3.990 4.170 0.000 0.000 0.245 193 I C 1.922 178.103 176.117 0.107 0.000 1.096 193 I CA 0.437 61.802 61.300 0.109 0.000 1.408 193 I CB -0.091 37.956 38.000 0.078 0.000 1.092 193 I HN 0.017 nan 8.210 nan 0.000 0.423 194 I N 0.768 121.369 120.570 0.051 0.000 2.361 194 I HA -0.205 3.965 4.170 0.000 0.000 0.251 194 I C 2.554 178.668 176.117 -0.005 0.000 1.133 194 I CA 1.267 62.578 61.300 0.018 0.000 1.413 194 I CB -0.639 37.356 38.000 -0.009 0.000 1.073 194 I HN 0.111 nan 8.210 nan 0.000 0.424 195 R N 0.460 120.964 120.500 0.006 0.000 2.070 195 R HA -0.201 4.139 4.340 0.000 0.000 0.232 195 R C 2.224 178.551 176.300 0.044 0.000 1.138 195 R CA 1.777 57.885 56.100 0.012 0.000 0.936 195 R CB -1.278 29.044 30.300 0.036 0.000 0.839 195 R HN 0.558 nan 8.270 nan 0.000 0.429 196 Q N 0.668 120.493 119.800 0.041 0.000 2.181 196 Q HA -0.053 4.288 4.340 0.000 0.000 0.205 196 Q C 1.744 177.726 176.000 -0.030 0.000 0.980 196 Q CA 2.119 57.934 55.803 0.020 0.000 0.862 196 Q CB -0.414 28.332 28.738 0.013 0.000 0.905 196 Q HN 0.269 nan 8.270 nan 0.000 0.429 197 A N 0.884 123.674 122.820 -0.049 0.000 1.898 197 A HA 0.315 4.635 4.320 0.000 0.000 0.214 197 A C 2.224 179.752 177.584 -0.094 0.000 1.183 197 A CA 1.059 53.028 52.037 -0.114 0.000 0.622 197 A CB -0.863 18.086 19.000 -0.084 0.000 0.824 197 A HN 0.627 nan 8.150 nan 0.000 0.444 198 A N -0.714 122.075 122.820 -0.052 0.000 2.265 198 A HA 0.418 4.738 4.320 0.000 0.000 0.213 198 A C 1.341 178.990 177.584 0.108 0.000 1.255 198 A CA 0.969 52.973 52.037 -0.055 0.000 0.862 198 A CB -0.322 18.590 19.000 -0.148 0.000 0.852 198 A HN 0.312 nan 8.150 nan 0.000 0.484 199 V N -1.933 118.064 119.914 0.138 0.000 3.058 199 V HA -0.029 4.092 4.120 0.000 0.000 0.233 199 V C 2.273 178.408 176.094 0.068 0.000 1.255 199 V CA 1.185 63.624 62.300 0.232 0.000 1.267 199 V CB -0.001 31.931 31.823 0.182 0.000 1.049 199 V HN 0.532 nan 8.190 nan 0.000 0.486 200 Q N 0.834 120.629 119.800 -0.009 0.000 2.083 200 Q HA -0.114 4.227 4.340 0.000 0.000 0.198 200 Q C 2.093 178.054 176.000 -0.065 0.000 0.969 200 Q CA 1.732 57.507 55.803 -0.048 0.000 0.838 200 Q CB -0.263 28.426 28.738 -0.082 0.000 0.900 200 Q HN 0.648 nan 8.270 nan 0.000 0.436 201 Q N -0.910 118.813 119.800 -0.128 0.000 2.500 201 Q HA -0.059 4.281 4.340 0.000 0.000 0.213 201 Q C 1.347 177.308 176.000 -0.064 0.000 0.974 201 Q CA 1.310 56.983 55.803 -0.216 0.000 0.918 201 Q CB 0.179 28.567 28.738 -0.582 0.000 0.980 201 Q HN 0.359 nan 8.270 nan 0.000 0.505 202 T N 0.661 115.224 114.554 0.016 0.000 2.985 202 T HA -0.043 4.307 4.350 0.000 0.000 0.266 202 T C 1.333 176.065 174.700 0.053 0.000 1.076 202 T CA 0.952 63.103 62.100 0.085 0.000 1.135 202 T CB 0.119 69.099 68.868 0.187 0.000 0.890 202 T HN 0.085 nan 8.240 nan 0.000 0.480 203 K N 0.629 121.042 120.400 0.022 0.000 2.379 203 K HA 0.206 4.526 4.320 0.000 0.000 0.194 203 K C 1.871 178.481 176.600 0.016 0.000 1.031 203 K CA 0.386 56.679 56.287 0.011 0.000 1.037 203 K CB 0.282 32.777 32.500 -0.008 0.000 0.824 203 K HN 0.161 nan 8.250 nan 0.000 0.516 204 E N -0.291 119.924 120.200 0.026 0.000 2.251 204 E HA 0.112 4.462 4.350 0.000 0.000 0.194 204 E C -0.021 176.610 176.600 0.052 0.000 0.964 204 E CA -0.004 56.419 56.400 0.039 0.000 0.868 204 E CB 0.056 29.790 29.700 0.057 0.000 0.828 204 E HN 0.040 nan 8.360 nan 0.000 0.481 205 M N 2.296 121.944 119.600 0.081 0.000 2.209 205 M HA -0.091 4.389 4.480 0.000 0.000 0.361 205 M C -1.095 175.219 176.300 0.024 0.000 1.211 205 M CA 0.293 55.636 55.300 0.071 0.000 0.899 205 M CB 0.258 32.921 32.600 0.105 0.000 1.817 205 M HN -0.041 nan 8.290 nan 0.000 0.476 206 D N 4.544 124.929 120.400 -0.026 0.000 2.446 206 D HA 0.227 4.867 4.640 0.000 0.000 0.251 206 D C 0.346 176.666 176.300 0.033 0.000 1.137 206 D CA -0.287 53.705 54.000 -0.014 0.000 0.890 206 D CB -0.129 40.634 40.800 -0.062 0.000 1.071 206 D HN 0.682 nan 8.370 nan 0.000 0.528 207 L N 0.491 121.748 121.223 0.057 0.000 2.450 207 L HA -0.082 4.258 4.340 0.000 0.000 0.224 207 L C 1.530 178.452 176.870 0.087 0.000 1.149 207 L CA 0.695 55.569 54.840 0.056 0.000 0.816 207 L CB -0.245 41.882 42.059 0.113 0.000 0.932 207 L HN 0.263 nan 8.230 nan 0.000 0.449 208 S N -1.498 114.270 115.700 0.113 0.000 2.503 208 S HA 0.116 4.587 4.470 0.000 0.000 0.215 208 S C 0.353 175.111 174.600 0.264 0.000 1.003 208 S CA -0.069 58.238 58.200 0.178 0.000 0.910 208 S CB 0.764 64.052 63.200 0.146 0.000 0.790 208 S HN 0.149 nan 8.310 nan 0.000 0.514 209 V N 0.998 121.022 119.914 0.183 0.000 2.735 209 V HA 0.850 4.970 4.120 0.000 0.000 0.310 209 V C -1.184 174.927 176.094 0.029 0.000 1.061 209 V CA -0.477 61.873 62.300 0.084 0.000 0.913 209 V CB 2.025 33.800 31.823 -0.081 0.000 1.005 209 V HN -0.021 nan 8.190 nan 0.000 0.428 210 V N 6.936 126.845 119.914 -0.008 0.000 3.178 210 V HA 0.751 4.871 4.120 0.000 0.000 0.302 210 V C -1.220 174.781 176.094 -0.156 0.000 1.262 210 V CA -0.730 61.539 62.300 -0.053 0.000 1.030 210 V CB 2.696 34.601 31.823 0.137 0.000 1.074 210 V HN 1.012 nan 8.190 nan 0.000 0.438 211 R N 4.285 124.673 120.500 -0.186 0.000 2.686 211 R HA 0.633 4.973 4.340 0.000 0.000 0.283 211 R C -1.348 174.807 176.300 -0.242 0.000 0.978 211 R CA -0.794 55.177 56.100 -0.214 0.000 0.897 211 R CB 2.252 32.407 30.300 -0.242 0.000 1.192 211 R HN 0.617 nan 8.270 nan 0.000 0.457 212 L N 3.140 124.188 121.223 -0.291 0.000 2.349 212 L HA 0.395 4.736 4.340 0.000 0.000 0.275 212 L C 0.035 176.431 176.870 -0.790 0.000 1.115 212 L CA -0.042 54.545 54.840 -0.422 0.000 0.820 212 L CB 1.015 42.908 42.059 -0.276 0.000 1.135 212 L HN 0.489 nan 8.230 nan 0.000 0.445 213 M N 3.858 123.061 119.600 -0.661 0.000 2.294 213 M HA 0.481 4.961 4.480 0.000 0.000 0.335 213 M C -1.658 174.312 176.300 -0.551 0.000 1.079 213 M CA -0.456 54.465 55.300 -0.631 0.000 0.982 213 M CB 1.251 33.674 32.600 -0.294 0.000 1.651 213 M HN 0.241 nan 8.290 nan 0.000 0.437 214 F N 2.455 122.327 119.950 -0.130 0.000 2.426 214 F HA 0.516 5.043 4.527 0.000 0.000 0.348 214 F C -0.118 175.623 175.800 -0.098 0.000 1.124 214 F CA -0.851 57.065 58.000 -0.141 0.000 1.008 214 F CB 1.759 40.681 39.000 -0.129 0.000 1.139 214 F HN 0.368 nan 8.300 nan 0.000 0.452 215 T N 2.884 117.476 114.554 0.063 0.000 2.847 215 T HA 0.734 5.084 4.350 0.000 0.000 0.291 215 T C -0.581 174.057 174.700 -0.103 0.000 0.998 215 T CA -0.597 61.511 62.100 0.014 0.000 0.967 215 T CB 1.225 70.127 68.868 0.056 0.000 0.954 215 T HN 0.716 nan 8.240 nan 0.000 0.441 216 A N 3.699 126.464 122.820 -0.091 0.000 2.318 216 A HA 0.864 5.185 4.320 0.000 0.000 0.324 216 A C -0.727 176.790 177.584 -0.111 0.000 1.170 216 A CA -0.773 51.120 52.037 -0.240 0.000 0.810 216 A CB 0.348 19.281 19.000 -0.111 0.000 1.198 216 A HN 0.732 nan 8.150 nan 0.000 0.484 217 F N 1.213 121.168 119.950 0.008 0.000 2.469 217 F HA 0.768 5.295 4.527 0.000 0.000 0.332 217 F C -0.561 175.292 175.800 0.088 0.000 1.103 217 F CA -1.688 56.353 58.000 0.068 0.000 0.979 217 F CB 0.381 39.446 39.000 0.108 0.000 1.137 217 F HN 0.380 nan 8.300 nan 0.000 0.463 218 L N 2.424 123.918 121.223 0.452 0.000 2.416 218 L HA 0.590 4.930 4.340 0.000 0.000 0.263 218 L C -2.199 175.048 176.870 0.628 0.000 1.065 218 L CA -2.236 52.887 54.840 0.472 0.000 0.798 218 L CB 1.179 43.396 42.059 0.263 0.000 1.267 218 L HN 0.349 nan 8.230 nan 0.000 0.467 219 P HA 0.127 nan 4.420 nan 0.000 0.271 219 P C -1.336 175.982 177.300 0.029 0.000 1.244 219 P CA 0.013 63.144 63.100 0.051 0.000 0.793 219 P CB 0.467 32.148 31.700 -0.033 0.000 0.984 220 D N -0.600 119.757 120.400 -0.072 0.000 2.414 220 D HA 0.104 4.744 4.640 0.000 0.000 0.187 220 D C -1.270 174.990 176.300 -0.067 0.000 1.255 220 D CA 0.079 54.057 54.000 -0.037 0.000 0.825 220 D CB 0.427 41.230 40.800 0.005 0.000 1.912 220 D HN 0.336 nan 8.370 nan 0.000 0.530 221 S N 1.463 117.130 115.700 -0.054 0.000 3.388 221 S HA -0.159 4.311 4.470 0.000 0.000 0.569 221 S C 1.106 175.659 174.600 -0.079 0.000 0.676 221 S CA 1.321 59.489 58.200 -0.054 0.000 1.373 221 S CB -0.826 62.349 63.200 -0.041 0.000 1.106 221 S HN 0.793 nan 8.310 nan 0.000 0.833 222 T N 0.675 115.184 114.554 -0.076 0.000 13.661 222 T HA -0.286 4.064 4.350 0.000 0.000 0.419 222 T C 1.376 176.000 174.700 -0.127 0.000 1.442 222 T CA 1.718 63.766 62.100 -0.086 0.000 2.350 222 T CB -1.535 67.285 68.868 -0.080 0.000 2.784 222 T HN 2.030 nan 8.240 nan 0.000 0.490 223 G N 0.018 108.704 108.800 -0.190 0.000 4.275 223 G HA2 0.361 4.321 3.960 0.000 0.000 0.153 223 G HA3 0.361 4.321 3.960 0.000 0.000 0.153 223 G C -0.006 174.573 174.900 -0.535 0.000 0.977 223 G CA 0.687 45.600 45.100 -0.311 0.000 0.809 223 G HN 0.819 nan 8.290 nan 0.000 0.528 224 S N 0.865 116.349 115.700 -0.361 0.000 2.560 224 S HA 0.370 4.840 4.470 0.000 0.000 0.284 224 S C -0.529 173.822 174.600 -0.414 0.000 1.327 224 S CA 0.182 58.171 58.200 -0.352 0.000 1.055 224 S CB 0.345 63.439 63.200 -0.176 0.000 0.868 224 S HN 0.173 nan 8.310 nan 0.000 0.506 225 F N 2.289 122.143 119.950 -0.160 0.000 2.425 225 F HA 0.245 4.772 4.527 0.000 0.000 0.354 225 F C 1.560 177.182 175.800 -0.296 0.000 1.162 225 F CA -0.541 57.342 58.000 -0.195 0.000 1.250 225 F CB -0.363 38.475 39.000 -0.269 0.000 1.579 225 F HN 0.569 nan 8.300 nan 0.000 0.589 226 T N 0.686 115.249 114.554 0.015 0.000 2.739 226 T HA -0.053 4.297 4.350 0.000 0.000 0.249 226 T C 1.021 175.775 174.700 0.091 0.000 1.050 226 T CA 0.228 62.334 62.100 0.010 0.000 1.165 226 T CB -0.110 68.764 68.868 0.010 0.000 0.872 226 T HN 0.417 nan 8.240 nan 0.000 0.411 227 R N 2.530 123.107 120.500 0.128 0.000 2.585 227 R HA 0.247 4.587 4.340 0.000 0.000 0.275 227 R C 0.131 176.574 176.300 0.239 0.000 1.018 227 R CA -0.102 56.090 56.100 0.154 0.000 1.072 227 R CB 0.543 30.923 30.300 0.132 0.000 0.953 227 R HN 0.200 nan 8.270 nan 0.000 0.419 228 R N 4.206 124.831 120.500 0.207 0.000 2.711 228 R HA 0.361 4.701 4.340 0.000 0.000 0.284 228 R C -0.997 175.420 176.300 0.194 0.000 0.968 228 R CA -0.762 55.476 56.100 0.231 0.000 0.924 228 R CB 1.217 31.646 30.300 0.216 0.000 1.162 228 R HN 0.720 nan 8.270 nan 0.000 0.465 229 L N 2.215 123.558 121.223 0.201 0.000 2.334 229 L HA 0.286 4.627 4.340 0.000 0.000 0.277 229 L C 0.338 177.272 176.870 0.106 0.000 1.075 229 L CA -0.900 54.114 54.840 0.289 0.000 0.804 229 L CB 1.063 43.332 42.059 0.350 0.000 1.174 229 L HN 0.702 nan 8.230 nan 0.000 0.438 230 E N 3.738 123.862 120.200 -0.127 0.000 3.288 230 E HA -0.091 4.259 4.350 0.000 0.000 0.237 230 E C -2.313 174.159 176.600 -0.213 0.000 0.958 230 E CA -0.544 55.619 56.400 -0.394 0.000 0.947 230 E CB 0.001 29.048 29.700 -1.089 0.000 0.896 230 E HN 0.178 nan 8.360 nan 0.000 0.566 231 P HA 0.022 nan 4.420 nan 0.000 0.268 231 P C -1.143 176.099 177.300 -0.096 0.000 1.204 231 P CA -0.199 62.861 63.100 -0.066 0.000 0.768 231 P CB 0.887 32.556 31.700 -0.053 0.000 0.842 232 V N 2.145 122.022 119.914 -0.062 0.000 2.531 232 V HA 0.527 4.647 4.120 0.000 0.000 0.301 232 V C -0.307 175.658 176.094 -0.216 0.000 1.034 232 V CA -1.030 61.224 62.300 -0.076 0.000 0.865 232 V CB 1.711 33.554 31.823 0.032 0.000 0.995 232 V HN 0.333 nan 8.190 nan 0.000 0.424 233 V N 4.123 123.895 119.914 -0.237 0.000 2.686 233 V HA 0.613 4.733 4.120 0.000 0.000 0.295 233 V C 0.652 176.589 176.094 -0.262 0.000 1.057 233 V CA 0.715 62.807 62.300 -0.348 0.000 1.012 233 V CB 1.829 33.503 31.823 -0.248 0.000 1.006 233 V HN 1.222 nan 8.190 nan 0.000 0.477 234 S N 2.949 118.453 115.700 -0.326 0.000 2.521 234 S HA 0.405 4.875 4.470 0.000 0.000 0.278 234 S C -0.272 174.277 174.600 -0.086 0.000 1.140 234 S CA -0.340 57.801 58.200 -0.100 0.000 1.028 234 S CB 0.551 63.768 63.200 0.028 0.000 1.203 234 S HN 0.980 nan 8.310 nan 0.000 0.491 235 D N 0.563 120.949 120.400 -0.022 0.000 2.478 235 D HA 0.479 5.119 4.640 0.000 0.000 0.269 235 D C -0.344 175.913 176.300 -0.073 0.000 1.232 235 D CA -0.500 53.489 54.000 -0.019 0.000 1.059 235 D CB 0.617 41.447 40.800 0.048 0.000 1.104 235 D HN 0.482 nan 8.370 nan 0.000 0.566 236 A N -0.142 122.608 122.820 -0.118 0.000 2.316 236 A HA 0.417 4.737 4.320 0.000 0.000 0.284 236 A C 0.860 178.301 177.584 -0.239 0.000 1.115 236 A CA -0.684 51.129 52.037 -0.373 0.000 0.812 236 A CB 0.287 18.739 19.000 -0.913 0.000 1.064 236 A HN 0.584 nan 8.150 nan 0.000 0.489 237 I N 0.196 120.703 120.570 -0.105 0.000 4.018 237 I HA 0.073 4.243 4.170 0.000 0.000 0.337 237 I C -0.725 175.701 176.117 0.515 0.000 1.327 237 I CA -0.232 61.252 61.300 0.307 0.000 1.100 237 I CB -0.589 37.674 38.000 0.437 0.000 1.025 237 I HN 0.661 nan 8.210 nan 0.000 0.396 238 Y N 1.984 122.497 120.300 0.355 0.000 2.561 238 Y HA -0.281 4.269 4.550 0.000 0.000 0.088 238 Y C 0.690 176.385 175.900 -0.342 0.000 1.732 238 Y CA 0.017 58.194 58.100 0.128 0.000 1.375 238 Y CB -1.215 37.266 38.460 0.035 0.000 2.019 238 Y HN 0.267 nan 8.280 nan 0.000 0.264 239 D N 1.703 121.829 120.400 -0.457 0.000 2.506 239 D HA 0.023 4.663 4.640 0.000 0.000 0.234 239 D C 1.102 177.090 176.300 -0.520 0.000 1.143 239 D CA 1.009 54.362 54.000 -1.078 0.000 0.871 239 D CB 1.297 42.017 40.800 -0.134 0.000 1.190 239 D HN 0.463 nan 8.370 nan 0.000 0.459 240 S N 1.984 117.345 115.700 -0.565 0.000 2.377 240 S HA -0.061 4.410 4.470 0.000 0.000 0.223 240 S C 1.396 175.900 174.600 -0.160 0.000 1.030 240 S CA 0.484 58.514 58.200 -0.282 0.000 0.970 240 S CB -0.049 62.988 63.200 -0.271 0.000 0.830 240 S HN 0.363 nan 8.310 nan 0.000 0.473 241 K N 2.129 122.444 120.400 -0.140 0.000 2.773 241 K HA 0.187 4.507 4.320 0.000 0.000 0.222 241 K C -0.238 176.376 176.600 0.023 0.000 0.985 241 K CA -0.005 56.270 56.287 -0.021 0.000 1.126 241 K CB -0.737 31.804 32.500 0.067 0.000 0.919 241 K HN 0.345 nan 8.250 nan 0.000 0.487 242 A N 0.972 123.784 122.820 -0.013 0.000 2.267 242 A HA 0.413 4.733 4.320 0.000 0.000 0.315 242 A C -1.948 175.625 177.584 -0.018 0.000 1.297 242 A CA -1.469 50.576 52.037 0.014 0.000 0.865 242 A CB 1.036 20.056 19.000 0.034 0.000 1.165 242 A HN -0.055 nan 8.150 nan 0.000 0.513 243 P HA -0.194 nan 4.420 nan 0.000 0.215 243 P C 0.575 177.843 177.300 -0.053 0.000 1.163 243 P CA 1.461 64.532 63.100 -0.048 0.000 0.894 243 P CB 0.006 31.674 31.700 -0.054 0.000 0.791 244 N N -0.712 117.964 118.700 -0.040 0.000 3.111 244 N HA 0.202 4.942 4.740 0.000 0.000 0.302 244 N C 0.454 175.923 175.510 -0.069 0.000 1.317 244 N CA 0.657 53.677 53.050 -0.051 0.000 1.151 244 N CB -0.100 38.367 38.487 -0.034 0.000 1.456 244 N HN 0.120 nan 8.380 nan 0.000 0.547 245 A N -0.971 121.799 122.820 -0.083 0.000 2.509 245 A HA 0.012 4.333 4.320 0.000 0.000 0.157 245 A C 0.545 178.066 177.584 -0.104 0.000 1.886 245 A CA -0.009 51.953 52.037 -0.124 0.000 1.223 245 A CB -0.705 18.251 19.000 -0.075 0.000 1.330 245 A HN 0.389 nan 8.150 nan 0.000 0.381 246 S N 1.191 116.846 115.700 -0.076 0.000 2.564 246 S HA 0.108 4.578 4.470 0.000 0.000 0.263 246 S C -0.087 174.478 174.600 -0.058 0.000 1.378 246 S CA 0.186 58.349 58.200 -0.061 0.000 0.996 246 S CB 0.041 63.213 63.200 -0.046 0.000 0.881 246 S HN 0.384 nan 8.310 nan 0.000 0.555 247 N N 2.789 121.466 118.700 -0.038 0.000 2.437 247 N HA 0.264 5.004 4.740 0.000 0.000 0.243 247 N C -0.475 175.021 175.510 -0.023 0.000 1.041 247 N CA -0.187 52.843 53.050 -0.032 0.000 0.940 247 N CB 0.470 38.946 38.487 -0.018 0.000 1.133 247 N HN 0.542 nan 8.380 nan 0.000 0.506 248 L N 1.740 122.942 121.223 -0.035 0.000 2.514 248 L HA 0.130 4.470 4.340 0.000 0.000 0.280 248 L C 0.822 177.682 176.870 -0.016 0.000 1.223 248 L CA 0.730 55.552 54.840 -0.029 0.000 0.864 248 L CB 0.150 42.179 42.059 -0.049 0.000 1.118 248 L HN 0.364 nan 8.230 nan 0.000 0.494 249 K N 3.391 123.791 120.400 -0.001 0.000 2.562 249 K HA 0.482 4.803 4.320 0.000 0.000 0.267 249 K C -1.588 175.023 176.600 0.019 0.000 0.938 249 K CA -0.689 55.603 56.287 0.008 0.000 0.840 249 K CB 2.052 34.561 32.500 0.016 0.000 1.390 249 K HN 0.495 nan 8.250 nan 0.000 0.428 250 I N 4.998 125.579 120.570 0.018 0.000 2.371 250 I HA 0.104 4.274 4.170 0.000 0.000 0.282 250 I C 1.285 177.422 176.117 0.034 0.000 1.031 250 I CA -0.573 60.745 61.300 0.031 0.000 1.180 250 I CB 1.576 39.594 38.000 0.030 0.000 1.336 250 I HN 0.472 nan 8.210 nan 0.000 0.467 251 V N 5.939 125.875 119.914 0.037 0.000 2.261 251 V HA -0.143 3.978 4.120 0.000 0.000 0.246 251 V C 0.955 177.066 176.094 0.030 0.000 1.047 251 V CA 1.613 63.929 62.300 0.027 0.000 1.015 251 V CB -0.820 31.014 31.823 0.019 0.000 0.642 251 V HN 0.903 nan 8.190 nan 0.000 0.446 252 R N -0.081 120.444 120.500 0.041 0.000 2.728 252 R HA 0.610 4.950 4.340 0.000 0.000 0.274 252 R C -1.295 175.045 176.300 0.066 0.000 1.032 252 R CA -0.803 55.325 56.100 0.046 0.000 0.866 252 R CB 1.471 31.790 30.300 0.031 0.000 1.263 252 R HN 0.264 nan 8.270 nan 0.000 0.475 253 M N 0.199 119.844 119.600 0.074 0.000 2.550 253 M HA 0.411 4.891 4.480 0.000 0.000 0.292 253 M C -0.536 175.812 176.300 0.081 0.000 1.221 253 M CA -0.756 54.603 55.300 0.098 0.000 0.873 253 M CB 2.190 34.876 32.600 0.143 0.000 1.727 253 M HN 0.668 nan 8.290 nan 0.000 0.459 254 D N 1.816 122.270 120.400 0.089 0.000 2.177 254 D HA -0.137 4.503 4.640 0.000 0.000 0.189 254 D C -0.078 176.245 176.300 0.038 0.000 1.002 254 D CA 2.172 56.203 54.000 0.052 0.000 0.845 254 D CB 0.400 41.247 40.800 0.077 0.000 0.960 254 D HN 0.577 nan 8.370 nan 0.000 0.447 255 R N -2.318 118.225 120.500 0.073 0.000 2.771 255 R HA 0.469 4.809 4.340 0.000 0.000 0.274 255 R C -0.077 176.293 176.300 0.116 0.000 0.987 255 R CA 0.031 56.170 56.100 0.066 0.000 0.908 255 R CB 2.073 32.416 30.300 0.072 0.000 1.213 255 R HN 0.060 nan 8.270 nan 0.000 0.468 256 T N -1.564 112.986 114.554 -0.006 0.000 3.228 256 T HA 0.742 5.092 4.350 0.000 0.000 0.278 256 T C 0.020 174.219 174.700 -0.834 0.000 1.014 256 T CA -0.049 61.987 62.100 -0.106 0.000 0.904 256 T CB 0.308 69.129 68.868 -0.078 0.000 1.110 256 T HN 0.512 nan 8.240 nan 0.000 0.541 257 A N -0.451 121.901 122.820 -0.781 0.000 2.610 257 A HA 0.979 5.299 4.320 0.000 0.000 0.291 257 A C -0.271 177.092 177.584 -0.368 0.000 1.086 257 A CA -0.431 50.935 52.037 -1.119 0.000 0.677 257 A CB 1.287 20.010 19.000 -0.462 0.000 1.278 257 A HN 0.960 nan 8.150 nan 0.000 0.414 258 G N -1.367 107.129 108.800 -0.506 0.000 2.495 258 G HA2 0.522 4.482 3.960 0.000 0.000 0.294 258 G HA3 0.522 4.482 3.960 0.000 0.000 0.294 258 G C -0.960 173.395 174.900 -0.909 0.000 1.397 258 G CA 0.131 44.980 45.100 -0.419 0.000 0.790 258 G HN 1.650 nan 8.290 nan 0.000 0.486 259 C N 0.847 119.898 119.300 -0.415 0.000 2.601 259 C HA 0.415 4.875 4.460 0.000 0.000 0.409 259 C C 2.519 177.611 174.990 0.170 0.000 1.293 259 C CA 0.153 59.094 59.018 -0.130 0.000 2.101 259 C CB -0.022 27.802 27.740 0.141 0.000 2.639 259 C HN 1.127 nan 8.230 nan 0.000 0.592 260 V N 3.926 123.963 119.914 0.204 0.000 2.453 260 V HA -0.172 3.948 4.120 0.000 0.000 0.252 260 V C 1.989 178.161 176.094 0.130 0.000 1.068 260 V CA 2.687 65.081 62.300 0.157 0.000 1.070 260 V CB -1.883 29.980 31.823 0.067 0.000 0.664 260 V HN 0.973 nan 8.190 nan 0.000 0.461 261 T N 0.476 115.106 114.554 0.127 0.000 2.822 261 T HA 0.189 4.539 4.350 0.000 0.000 0.270 261 T C 1.270 176.043 174.700 0.122 0.000 1.064 261 T CA 1.501 63.662 62.100 0.102 0.000 1.131 261 T CB -1.049 67.876 68.868 0.096 0.000 0.858 261 T HN 1.553 nan 8.240 nan 0.000 0.483 262 G N 0.080 108.986 108.800 0.177 0.000 2.750 262 G HA2 0.210 4.171 3.960 0.000 0.000 0.228 262 G HA3 0.210 4.171 3.960 0.000 0.000 0.228 262 G C 0.745 175.715 174.900 0.117 0.000 1.367 262 G CA -0.273 44.930 45.100 0.171 0.000 0.871 262 G HN 1.400 nan 8.290 nan 0.000 0.560 263 G N -1.296 107.566 108.800 0.104 0.000 2.136 263 G HA2 -0.103 3.857 3.960 0.000 0.000 0.242 263 G HA3 -0.103 3.857 3.960 0.000 0.000 0.242 263 G C 0.123 175.077 174.900 0.091 0.000 0.989 263 G CA 1.461 46.619 45.100 0.096 0.000 0.682 263 G HN 1.173 nan 8.290 nan 0.000 0.522 264 E N 0.212 120.467 120.200 0.093 0.000 2.216 264 E HA 0.452 4.802 4.350 0.000 0.000 0.279 264 E C 0.190 176.820 176.600 0.050 0.000 0.997 264 E CA -0.576 55.872 56.400 0.079 0.000 0.817 264 E CB 1.270 31.025 29.700 0.092 0.000 1.096 264 E HN 0.406 nan 8.360 nan 0.000 0.393 265 E N 3.153 123.372 120.200 0.031 0.000 2.360 265 E HA 0.136 4.486 4.350 0.000 0.000 0.269 265 E C -0.735 175.814 176.600 -0.085 0.000 1.022 265 E CA -0.202 56.184 56.400 -0.024 0.000 0.887 265 E CB 0.541 30.272 29.700 0.051 0.000 0.990 265 E HN 0.285 nan 8.360 nan 0.000 0.426 266 I N 4.417 124.772 120.570 -0.358 0.000 2.582 266 I HA 0.201 4.371 4.170 0.000 0.000 0.292 266 I C -1.127 174.758 176.117 -0.387 0.000 1.066 266 I CA -0.687 60.374 61.300 -0.397 0.000 1.053 266 I CB 1.230 38.791 38.000 -0.732 0.000 1.241 266 I HN 0.566 nan 8.210 nan 0.000 0.421 267 Y N 5.483 125.621 120.300 -0.270 0.000 2.330 267 Y HA 0.530 5.081 4.550 0.000 0.000 0.336 267 Y C -0.082 175.769 175.900 -0.082 0.000 1.036 267 Y CA -0.525 57.475 58.100 -0.167 0.000 1.125 267 Y CB 1.738 40.140 38.460 -0.097 0.000 1.194 267 Y HN 0.379 nan 8.280 nan 0.000 0.469 268 L N 5.287 126.522 121.223 0.020 0.000 2.376 268 L HA 0.574 4.914 4.340 0.000 0.000 0.275 268 L C -1.611 175.301 176.870 0.070 0.000 0.987 268 L CA -0.561 54.330 54.840 0.084 0.000 0.828 268 L CB 0.950 43.098 42.059 0.149 0.000 1.249 268 L HN 0.541 nan 8.230 nan 0.000 0.409 269 L N 5.456 126.730 121.223 0.084 0.000 2.272 269 L HA 0.562 4.902 4.340 0.000 0.000 0.289 269 L C -0.226 176.696 176.870 0.088 0.000 1.032 269 L CA -0.610 54.283 54.840 0.089 0.000 0.810 269 L CB 1.222 43.322 42.059 0.069 0.000 1.205 269 L HN 0.743 nan 8.230 nan 0.000 0.422 270 C N -0.645 118.732 119.300 0.128 0.000 3.161 270 C HA 0.673 5.133 4.460 0.000 0.000 0.330 270 C C -0.365 174.773 174.990 0.248 0.000 1.396 270 C CA -1.034 58.061 59.018 0.129 0.000 1.536 270 C CB 1.782 29.569 27.740 0.080 0.000 1.978 270 C HN 0.634 nan 8.230 nan 0.000 0.454 271 D N 0.658 121.175 120.400 0.195 0.000 2.329 271 D HA 0.346 4.986 4.640 0.000 0.000 0.246 271 D C -0.233 176.216 176.300 0.249 0.000 1.111 271 D CA -0.006 54.164 54.000 0.283 0.000 0.941 271 D CB 0.653 41.535 40.800 0.137 0.000 1.169 271 D HN 0.768 nan 8.370 nan 0.000 0.441 272 K N 0.532 121.084 120.400 0.253 0.000 2.510 272 K HA 0.064 4.384 4.320 0.000 0.000 0.272 272 K C -0.712 175.786 176.600 -0.171 0.000 1.025 272 K CA 0.320 56.435 56.287 -0.286 0.000 1.134 272 K CB -0.151 32.234 32.500 -0.190 0.000 0.827 272 K HN 0.300 nan 8.250 nan 0.000 0.485 273 V N 0.701 120.478 119.914 -0.228 0.000 3.181 273 V HA 0.492 4.612 4.120 0.000 0.000 0.308 273 V C -1.366 174.645 176.094 -0.137 0.000 1.214 273 V CA -1.085 61.136 62.300 -0.130 0.000 1.053 273 V CB 2.095 33.870 31.823 -0.080 0.000 1.069 273 V HN 0.740 nan 8.190 nan 0.000 0.441 274 Q N 1.530 121.279 119.800 -0.086 0.000 2.348 274 Q HA 0.402 4.742 4.340 0.000 0.000 0.265 274 Q C 1.010 176.992 176.000 -0.031 0.000 0.998 274 Q CA -0.541 55.220 55.803 -0.070 0.000 0.831 274 Q CB 2.096 30.798 28.738 -0.060 0.000 1.251 274 Q HN 0.855 nan 8.270 nan 0.000 0.456 275 K N 2.092 122.479 120.400 -0.023 0.000 2.077 275 K HA -0.313 4.007 4.320 0.000 0.000 0.213 275 K C 0.036 176.651 176.600 0.026 0.000 1.051 275 K CA 2.074 58.377 56.287 0.026 0.000 0.929 275 K CB -0.020 32.486 32.500 0.010 0.000 0.715 275 K HN 0.535 nan 8.250 nan 0.000 0.451 276 D N 0.636 121.030 120.400 -0.009 0.000 2.234 276 D HA -0.075 4.565 4.640 0.000 0.000 0.205 276 D C 0.255 176.534 176.300 -0.034 0.000 0.962 276 D CA 0.952 54.937 54.000 -0.025 0.000 0.855 276 D CB -0.018 40.764 40.800 -0.029 0.000 0.951 276 D HN 0.261 nan 8.370 nan 0.000 0.500 277 D N 0.106 120.489 120.400 -0.029 0.000 2.943 277 D HA 0.278 4.918 4.640 0.000 0.000 0.347 277 D C -1.144 175.135 176.300 -0.035 0.000 1.305 277 D CA -0.370 53.606 54.000 -0.040 0.000 0.870 277 D CB -0.028 40.744 40.800 -0.046 0.000 1.081 277 D HN -0.095 nan 8.370 nan 0.000 0.492 278 I N 1.123 121.690 120.570 -0.006 0.000 2.827 278 I HA 0.376 4.546 4.170 0.000 0.000 0.298 278 I C -1.752 174.423 176.117 0.097 0.000 1.235 278 I CA -0.529 60.786 61.300 0.025 0.000 1.021 278 I CB 1.912 39.944 38.000 0.053 0.000 1.259 278 I HN 0.131 nan 8.210 nan 0.000 0.427 279 Q N 6.243 126.062 119.800 0.032 0.000 2.391 279 Q HA 0.579 4.919 4.340 0.000 0.000 0.279 279 Q C -1.967 173.971 176.000 -0.104 0.000 1.028 279 Q CA -0.935 54.888 55.803 0.034 0.000 0.836 279 Q CB 2.216 30.760 28.738 -0.324 0.000 1.414 279 Q HN 0.383 nan 8.270 nan 0.000 0.397 280 I N 1.855 122.394 120.570 -0.051 0.000 2.365 280 I HA 0.459 4.629 4.170 0.000 0.000 0.291 280 I C -0.046 175.952 176.117 -0.198 0.000 1.004 280 I CA -0.165 60.998 61.300 -0.228 0.000 1.311 280 I CB 0.966 38.647 38.000 -0.532 0.000 1.401 280 I HN 0.736 nan 8.210 nan 0.000 0.491 281 R N 5.513 125.932 120.500 -0.134 0.000 2.502 281 R HA 0.509 4.849 4.340 0.000 0.000 0.300 281 R C -1.698 174.757 176.300 0.258 0.000 0.984 281 R CA -0.474 55.649 56.100 0.039 0.000 0.882 281 R CB 1.234 31.440 30.300 -0.158 0.000 1.180 281 R HN 0.238 nan 8.270 nan 0.000 0.444 282 F N 4.546 124.610 119.950 0.191 0.000 2.397 282 F HA 0.473 5.000 4.527 0.000 0.000 0.331 282 F C 0.023 176.110 175.800 0.478 0.000 1.090 282 F CA -0.187 58.027 58.000 0.357 0.000 1.065 282 F CB 1.134 40.362 39.000 0.379 0.000 1.184 282 F HN 0.459 nan 8.300 nan 0.000 0.499 283 Y N -0.922 119.686 120.300 0.512 0.000 2.689 283 Y HA 0.725 5.275 4.550 0.000 0.000 0.333 283 Y C -1.464 174.779 175.900 0.571 0.000 1.208 283 Y CA -1.255 57.121 58.100 0.462 0.000 1.055 283 Y CB 1.775 40.398 38.460 0.273 0.000 1.304 283 Y HN 0.625 nan 8.280 nan 0.000 0.455 284 E N 0.693 121.170 120.200 0.462 0.000 2.407 284 E HA 0.278 4.628 4.350 0.000 0.000 0.279 284 E C -1.750 175.026 176.600 0.292 0.000 1.012 284 E CA -0.839 55.736 56.400 0.293 0.000 0.800 284 E CB 2.043 31.964 29.700 0.368 0.000 1.276 284 E HN 0.690 nan 8.360 nan 0.000 0.452 285 E N 1.937 122.263 120.200 0.210 0.000 2.216 285 E HA 0.280 4.630 4.350 0.000 0.000 0.279 285 E C -0.551 176.136 176.600 0.146 0.000 0.997 285 E CA -0.404 56.108 56.400 0.187 0.000 0.817 285 E CB 1.418 31.218 29.700 0.167 0.000 1.096 285 E HN 0.368 nan 8.360 nan 0.000 0.393 286 E N 1.289 121.567 120.200 0.130 0.000 2.243 286 E HA 0.208 4.558 4.350 0.000 0.000 0.260 286 E C -0.137 176.507 176.600 0.074 0.000 0.985 286 E CA -0.833 55.625 56.400 0.096 0.000 0.858 286 E CB 1.022 30.778 29.700 0.093 0.000 1.210 286 E HN 0.291 nan 8.360 nan 0.000 0.411 287 E N 1.886 122.118 120.200 0.055 0.000 2.465 287 E HA -0.097 4.253 4.350 0.000 0.000 0.260 287 E C 0.949 177.576 176.600 0.045 0.000 0.980 287 E CA 0.461 56.888 56.400 0.045 0.000 0.927 287 E CB 0.266 29.985 29.700 0.033 0.000 0.934 287 E HN 0.670 nan 8.360 nan 0.000 0.459 288 N N 1.612 120.338 118.700 0.044 0.000 2.394 288 N HA -0.273 4.467 4.740 0.000 0.000 0.164 288 N C 0.411 175.950 175.510 0.048 0.000 0.420 288 N CA 1.682 54.757 53.050 0.041 0.000 1.547 288 N CB -1.199 37.307 38.487 0.033 0.000 1.343 288 N HN 0.517 nan 8.380 nan 0.000 0.403 289 G N -0.092 108.735 108.800 0.045 0.000 2.348 289 G HA2 0.588 4.548 3.960 0.000 0.000 0.312 289 G HA3 0.588 4.548 3.960 0.000 0.000 0.312 289 G C -0.145 174.790 174.900 0.059 0.000 1.126 289 G CA 0.350 45.480 45.100 0.049 0.000 0.865 289 G HN 1.118 nan 8.290 nan 0.000 0.474 290 G N -1.670 107.174 108.800 0.074 0.000 2.312 290 G HA2 0.485 4.445 3.960 0.000 0.000 0.322 290 G HA3 0.485 4.445 3.960 0.000 0.000 0.322 290 G C -1.650 173.329 174.900 0.131 0.000 1.645 290 G CA 0.044 45.199 45.100 0.092 0.000 0.919 290 G HN 1.781 nan 8.290 nan 0.000 0.699 291 V N 3.239 123.245 119.914 0.153 0.000 2.653 291 V HA 0.700 4.820 4.120 0.000 0.000 0.298 291 V C -0.737 175.503 176.094 0.243 0.000 1.097 291 V CA -0.773 61.658 62.300 0.219 0.000 0.908 291 V CB 1.165 33.108 31.823 0.200 0.000 1.024 291 V HN 1.350 nan 8.190 nan 0.000 0.435 292 W N 5.627 126.997 121.300 0.116 0.000 2.161 292 W HA 0.636 5.296 4.660 0.000 0.000 0.344 292 W C -0.051 176.561 176.519 0.155 0.000 1.262 292 W CA 0.237 57.628 57.345 0.077 0.000 1.270 292 W CB 0.902 30.383 29.460 0.035 0.000 1.126 292 W HN 0.757 nan 8.180 nan 0.000 0.598 293 E N 3.033 122.670 120.200 -0.939 0.000 2.311 293 E HA 0.513 4.863 4.350 0.000 0.000 0.281 293 E C -1.162 174.767 176.600 -1.119 0.000 0.905 293 E CA -0.718 55.251 56.400 -0.719 0.000 0.778 293 E CB 1.044 30.557 29.700 -0.313 0.000 1.240 293 E HN 0.662 nan 8.360 nan 0.000 0.410 294 G N 4.019 112.386 108.800 -0.722 0.000 2.591 294 G HA2 0.591 4.551 3.960 0.000 0.000 0.306 294 G HA3 0.591 4.551 3.960 0.000 0.000 0.306 294 G C -1.307 173.734 174.900 0.235 0.000 1.334 294 G CA -0.583 44.251 45.100 -0.444 0.000 0.981 294 G HN 0.428 nan 8.290 nan 0.000 0.491 295 F N 0.840 120.708 119.950 -0.137 0.000 2.480 295 F HA 0.530 5.057 4.527 0.000 0.000 0.329 295 F C 1.152 176.923 175.800 -0.048 0.000 1.091 295 F CA -1.146 56.822 58.000 -0.054 0.000 0.972 295 F CB 2.383 41.337 39.000 -0.077 0.000 1.150 295 F HN 0.608 nan 8.300 nan 0.000 0.467 296 G N 1.246 110.125 108.800 0.131 0.000 2.406 296 G HA2 0.125 4.085 3.960 0.000 0.000 0.251 296 G HA3 0.125 4.085 3.960 0.000 0.000 0.251 296 G C -1.195 173.878 174.900 0.289 0.000 1.271 296 G CA -0.321 44.805 45.100 0.043 0.000 0.859 296 G HN 0.641 nan 8.290 nan 0.000 0.540 297 D N 1.280 121.868 120.400 0.314 0.000 2.339 297 D HA 0.502 5.143 4.640 0.000 0.000 0.241 297 D C -0.403 176.135 176.300 0.397 0.000 1.183 297 D CA -0.314 53.830 54.000 0.239 0.000 0.859 297 D CB -0.002 40.894 40.800 0.159 0.000 1.067 297 D HN 0.286 nan 8.370 nan 0.000 0.484 298 F N 1.089 121.095 119.950 0.094 0.000 2.688 298 F HA 0.433 4.960 4.527 0.000 0.000 0.308 298 F C -1.023 174.804 175.800 0.046 0.000 1.117 298 F CA -1.251 56.803 58.000 0.089 0.000 0.976 298 F CB 0.628 39.712 39.000 0.140 0.000 1.291 298 F HN 0.113 nan 8.300 nan 0.000 0.439 299 S N 2.723 118.493 115.700 0.117 0.000 2.616 299 S HA 0.520 4.990 4.470 0.000 0.000 0.277 299 S C -1.519 173.153 174.600 0.119 0.000 1.234 299 S CA -1.597 56.613 58.200 0.017 0.000 1.028 299 S CB 1.210 64.433 63.200 0.038 0.000 0.988 299 S HN 0.645 nan 8.310 nan 0.000 0.522 300 P HA -0.107 nan 4.420 nan 0.000 0.218 300 P C 1.324 178.683 177.300 0.098 0.000 1.146 300 P CA 1.274 64.429 63.100 0.091 0.000 0.813 300 P CB -0.273 31.439 31.700 0.021 0.000 0.778 301 T N -0.633 113.966 114.554 0.074 0.000 2.977 301 T HA -0.080 4.270 4.350 0.000 0.000 0.271 301 T C 1.122 175.874 174.700 0.087 0.000 1.105 301 T CA 1.126 63.264 62.100 0.063 0.000 1.116 301 T CB -0.735 68.162 68.868 0.048 0.000 0.878 301 T HN 0.037 nan 8.240 nan 0.000 0.509 302 D N 0.683 121.163 120.400 0.134 0.000 2.340 302 D HA 0.097 4.737 4.640 0.000 0.000 0.220 302 D C 0.063 176.414 176.300 0.085 0.000 1.039 302 D CA 0.188 54.261 54.000 0.122 0.000 0.866 302 D CB 0.341 41.263 40.800 0.203 0.000 0.913 302 D HN 0.252 nan 8.370 nan 0.000 0.523 303 V N 1.924 121.899 119.914 0.103 0.000 2.364 303 V HA 0.047 4.167 4.120 0.000 0.000 0.272 303 V C 0.264 176.395 176.094 0.061 0.000 1.036 303 V CA -0.697 61.640 62.300 0.060 0.000 0.880 303 V CB 1.280 33.139 31.823 0.061 0.000 0.991 303 V HN 0.171 nan 8.190 nan 0.000 0.460 304 H N 6.113 125.178 119.070 -0.007 0.000 2.652 304 H HA 0.283 4.839 4.556 0.000 0.000 0.298 304 H C 0.611 175.961 175.328 0.038 0.000 1.076 304 H CA -0.634 55.425 56.048 0.019 0.000 1.360 304 H CB 0.399 30.179 29.762 0.030 0.000 1.421 304 H HN 0.593 nan 8.280 nan 0.000 0.464 305 R N 3.577 123.868 120.500 -0.349 0.000 3.266 305 R HA -0.274 4.066 4.340 0.000 0.000 0.245 305 R C 0.558 176.734 176.300 -0.206 0.000 0.941 305 R CA 1.106 57.078 56.100 -0.213 0.000 0.638 305 R CB -1.942 28.278 30.300 -0.132 0.000 1.019 305 R HN 0.911 nan 8.270 nan 0.000 0.462 306 Q N -2.818 116.840 119.800 -0.237 0.000 2.422 306 Q HA -0.289 4.051 4.340 0.000 0.000 0.245 306 Q C -0.026 175.657 176.000 -0.528 0.000 0.922 306 Q CA 1.541 57.111 55.803 -0.388 0.000 1.192 306 Q CB -1.066 27.350 28.738 -0.537 0.000 1.641 306 Q HN 0.521 nan 8.270 nan 0.000 0.552 307 F N -1.890 118.070 119.950 0.016 0.000 2.856 307 F HA 0.544 5.071 4.527 0.000 0.000 0.338 307 F C 0.625 176.448 175.800 0.039 0.000 1.100 307 F CA 0.284 58.301 58.000 0.028 0.000 1.150 307 F CB 1.208 40.233 39.000 0.041 0.000 1.101 307 F HN 0.108 nan 8.300 nan 0.000 0.548 308 A N 0.415 123.353 122.820 0.196 0.000 2.587 308 A HA 0.859 5.179 4.320 0.000 0.000 0.293 308 A C -1.415 176.175 177.584 0.010 0.000 1.087 308 A CA -0.471 51.633 52.037 0.111 0.000 0.692 308 A CB 1.512 20.594 19.000 0.137 0.000 1.291 308 A HN 0.068 nan 8.150 nan 0.000 0.407 309 I N 0.806 121.324 120.570 -0.086 0.000 2.644 309 I HA 0.388 4.558 4.170 0.000 0.000 0.291 309 I C -1.120 174.818 176.117 -0.299 0.000 1.180 309 I CA -0.831 60.356 61.300 -0.188 0.000 1.040 309 I CB 2.390 40.205 38.000 -0.310 0.000 1.255 309 I HN 0.312 nan 8.210 nan 0.000 0.422 310 V N 6.694 126.400 119.914 -0.347 0.000 2.328 310 V HA 0.496 4.616 4.120 0.000 0.000 0.278 310 V C -0.449 175.533 176.094 -0.186 0.000 1.021 310 V CA -0.413 61.574 62.300 -0.520 0.000 0.838 310 V CB 0.640 32.118 31.823 -0.575 0.000 0.999 310 V HN 0.574 nan 8.190 nan 0.000 0.447 311 F N 2.983 122.844 119.950 -0.148 0.000 2.691 311 F HA 0.842 5.369 4.527 0.000 0.000 0.334 311 F C -0.706 175.135 175.800 0.068 0.000 1.107 311 F CA -1.720 56.290 58.000 0.016 0.000 0.991 311 F CB 1.771 40.747 39.000 -0.039 0.000 1.400 311 F HN 0.143 nan 8.300 nan 0.000 0.503 312 K N 1.144 121.856 120.400 0.520 0.000 2.324 312 K HA 0.433 4.754 4.320 0.000 0.000 0.253 312 K C -0.820 176.049 176.600 0.449 0.000 0.932 312 K CA -0.886 55.596 56.287 0.326 0.000 0.799 312 K CB 2.107 34.723 32.500 0.193 0.000 1.154 312 K HN 0.893 nan 8.250 nan 0.000 0.425 313 T N 0.789 115.512 114.554 0.282 0.000 2.903 313 T HA 0.155 4.505 4.350 0.000 0.000 0.314 313 T C -1.995 172.703 174.700 -0.004 0.000 1.078 313 T CA -1.051 61.074 62.100 0.041 0.000 1.114 313 T CB 0.384 69.196 68.868 -0.094 0.000 0.987 313 T HN 0.327 nan 8.240 nan 0.000 0.548 314 P HA 0.358 nan 4.420 nan 0.000 0.283 314 P C -0.655 176.734 177.300 0.149 0.000 1.278 314 P CA -0.968 62.139 63.100 0.011 0.000 0.834 314 P CB 1.080 32.748 31.700 -0.053 0.000 1.150 315 K N 0.538 121.028 120.400 0.149 0.000 2.326 315 K HA 0.106 4.426 4.320 0.000 0.000 0.275 315 K C 0.149 176.843 176.600 0.157 0.000 1.018 315 K CA -0.020 56.347 56.287 0.133 0.000 0.962 315 K CB 0.030 32.581 32.500 0.085 0.000 0.953 315 K HN 0.432 nan 8.250 nan 0.000 0.475 316 Y N 2.482 122.562 120.300 -0.367 0.000 2.298 316 Y HA -0.045 4.505 4.550 0.000 0.000 0.329 316 Y C 1.605 177.084 175.900 -0.702 0.000 1.293 316 Y CA -0.272 57.257 58.100 -0.951 0.000 1.388 316 Y CB 0.958 38.584 38.460 -1.390 0.000 1.309 316 Y HN 0.659 nan 8.280 nan 0.000 0.544 317 K N 1.052 119.954 120.400 -2.497 0.000 2.066 317 K HA -0.249 4.071 4.320 0.000 0.000 0.221 317 K C -0.620 175.474 176.600 -0.844 0.000 1.056 317 K CA 2.431 57.673 56.287 -1.742 0.000 0.950 317 K CB -0.429 30.733 32.500 -2.231 0.000 0.726 317 K HN 0.834 nan 8.250 nan 0.000 0.456 318 D N 0.061 119.954 120.400 -0.845 0.000 2.389 318 D HA 0.070 4.710 4.640 0.000 0.000 0.256 318 D C 0.427 176.652 176.300 -0.124 0.000 1.239 318 D CA -0.505 53.302 54.000 -0.323 0.000 0.925 318 D CB 1.434 42.096 40.800 -0.230 0.000 1.145 318 D HN 0.070 nan 8.370 nan 0.000 0.542 319 V N 0.609 120.473 119.914 -0.083 0.000 3.546 319 V HA -0.080 4.040 4.120 0.000 0.000 0.272 319 V C 0.666 176.766 176.094 0.010 0.000 1.228 319 V CA 1.092 63.388 62.300 -0.007 0.000 1.184 319 V CB -1.722 30.101 31.823 -0.001 0.000 0.886 319 V HN 0.508 nan 8.190 nan 0.000 0.508 320 N N -0.206 118.492 118.700 -0.004 0.000 2.220 320 N HA 0.190 4.930 4.740 0.000 0.000 0.195 320 N C 0.545 176.065 175.510 0.016 0.000 1.123 320 N CA -0.274 52.778 53.050 0.004 0.000 0.874 320 N CB 0.084 38.565 38.487 -0.011 0.000 0.995 320 N HN 0.579 nan 8.380 nan 0.000 0.498 321 I N 0.472 121.060 120.570 0.030 0.000 2.872 321 I HA -0.131 4.039 4.170 0.000 0.000 0.291 321 I C 1.201 177.340 176.117 0.037 0.000 1.216 321 I CA 0.563 61.885 61.300 0.038 0.000 1.424 321 I CB 0.999 39.039 38.000 0.066 0.000 1.351 321 I HN 0.261 nan 8.210 nan 0.000 0.592 322 T N 4.772 119.343 114.554 0.028 0.000 2.990 322 T HA 0.229 4.579 4.350 0.000 0.000 0.250 322 T C 0.341 175.056 174.700 0.025 0.000 1.041 322 T CA 0.257 62.372 62.100 0.025 0.000 1.010 322 T CB 0.073 68.950 68.868 0.015 0.000 1.003 322 T HN 0.401 nan 8.240 nan 0.000 0.499 323 K N 1.947 122.360 120.400 0.022 0.000 2.318 323 K HA 0.620 4.940 4.320 0.000 0.000 0.249 323 K C -2.918 173.692 176.600 0.017 0.000 0.942 323 K CA -2.543 53.754 56.287 0.016 0.000 0.808 323 K CB 1.619 34.122 32.500 0.004 0.000 1.189 323 K HN -0.051 nan 8.250 nan 0.000 0.428 324 P HA 0.037 nan 4.420 nan 0.000 0.264 324 P C -1.413 175.862 177.300 -0.042 0.000 1.183 324 P CA 0.044 63.157 63.100 0.021 0.000 0.763 324 P CB 0.619 32.335 31.700 0.027 0.000 0.807 325 A N 2.688 125.442 122.820 -0.109 0.000 2.319 325 A HA 0.524 4.844 4.320 0.000 0.000 0.310 325 A C -0.178 177.294 177.584 -0.186 0.000 1.152 325 A CA -0.391 51.534 52.037 -0.187 0.000 0.783 325 A CB 0.769 19.547 19.000 -0.370 0.000 1.184 325 A HN 0.376 nan 8.150 nan 0.000 0.474 326 S N 1.159 116.771 115.700 -0.148 0.000 2.489 326 S HA 0.507 4.977 4.470 0.000 0.000 0.277 326 S C 0.476 174.968 174.600 -0.180 0.000 1.230 326 S CA -0.238 57.861 58.200 -0.168 0.000 1.053 326 S CB 0.819 63.886 63.200 -0.222 0.000 0.955 326 S HN 1.445 nan 8.310 nan 0.000 0.488 327 V N 1.059 120.932 119.914 -0.068 0.000 3.182 327 V HA 0.822 4.942 4.120 0.000 0.000 0.311 327 V C -1.364 174.635 176.094 -0.158 0.000 1.221 327 V CA -0.964 61.341 62.300 0.008 0.000 1.060 327 V CB 1.303 33.407 31.823 0.468 0.000 1.164 327 V HN 0.568 nan 8.190 nan 0.000 0.466 328 F N 0.052 119.964 119.950 -0.063 0.000 2.520 328 F HA 0.803 5.330 4.527 0.000 0.000 0.322 328 F C -0.016 175.766 175.800 -0.029 0.000 1.103 328 F CA -0.782 57.128 58.000 -0.150 0.000 0.926 328 F CB 2.169 40.867 39.000 -0.504 0.000 1.154 328 F HN 0.427 nan 8.300 nan 0.000 0.453 329 V N 3.383 123.383 119.914 0.143 0.000 2.547 329 V HA 0.646 4.767 4.120 0.000 0.000 0.299 329 V C -0.670 175.435 176.094 0.018 0.000 1.040 329 V CA -0.704 61.475 62.300 -0.201 0.000 0.913 329 V CB 1.586 33.042 31.823 -0.612 0.000 0.992 329 V HN 0.792 nan 8.190 nan 0.000 0.449 330 Q N 3.070 122.849 119.800 -0.035 0.000 2.462 330 Q HA 0.727 5.067 4.340 0.000 0.000 0.285 330 Q C -1.999 173.931 176.000 -0.117 0.000 1.035 330 Q CA -1.013 54.763 55.803 -0.044 0.000 0.799 330 Q CB 2.533 31.242 28.738 -0.047 0.000 1.452 330 Q HN 0.489 nan 8.270 nan 0.000 0.404 331 L N 1.541 122.701 121.223 -0.105 0.000 2.295 331 L HA 0.621 4.961 4.340 0.000 0.000 0.285 331 L C -0.850 175.943 176.870 -0.128 0.000 1.035 331 L CA -0.019 54.752 54.840 -0.116 0.000 0.806 331 L CB 1.405 43.416 42.059 -0.079 0.000 1.214 331 L HN 0.804 nan 8.230 nan 0.000 0.426 332 R N 3.151 123.560 120.500 -0.152 0.000 2.725 332 R HA 0.508 4.848 4.340 0.000 0.000 0.277 332 R C -1.101 175.115 176.300 -0.139 0.000 0.987 332 R CA -0.920 55.086 56.100 -0.158 0.000 0.901 332 R CB 1.590 31.766 30.300 -0.207 0.000 1.207 332 R HN 0.689 nan 8.270 nan 0.000 0.463 333 R N 2.746 123.175 120.500 -0.118 0.000 2.221 333 R HA 0.185 4.525 4.340 0.000 0.000 0.327 333 R C 0.475 176.714 176.300 -0.101 0.000 1.033 333 R CA -0.193 55.847 56.100 -0.100 0.000 0.887 333 R CB 0.868 31.112 30.300 -0.094 0.000 1.057 333 R HN 0.620 nan 8.270 nan 0.000 0.455 334 K N 1.354 121.697 120.400 -0.096 0.000 2.211 334 K HA -0.174 4.146 4.320 0.000 0.000 0.204 334 K C 1.589 178.151 176.600 -0.063 0.000 1.047 334 K CA 1.930 58.167 56.287 -0.082 0.000 0.935 334 K CB 0.068 32.522 32.500 -0.075 0.000 0.728 334 K HN 0.673 nan 8.250 nan 0.000 0.452 335 S N 2.192 117.853 115.700 -0.065 0.000 2.309 335 S HA -0.129 4.341 4.470 0.000 0.000 0.206 335 S C 1.552 176.114 174.600 -0.064 0.000 1.028 335 S CA 1.185 59.350 58.200 -0.059 0.000 0.972 335 S CB -0.607 62.558 63.200 -0.059 0.000 0.961 335 S HN 0.347 nan 8.310 nan 0.000 0.449 336 D N 2.081 122.431 120.400 -0.083 0.000 2.324 336 D HA 0.062 4.702 4.640 0.000 0.000 0.235 336 D C 0.692 176.940 176.300 -0.087 0.000 1.095 336 D CA -0.093 53.851 54.000 -0.093 0.000 0.871 336 D CB -0.550 40.169 40.800 -0.136 0.000 0.906 336 D HN 0.257 nan 8.370 nan 0.000 0.522 337 L N -0.328 120.847 121.223 -0.081 0.000 3.991 337 L HA -0.237 4.103 4.340 0.000 0.000 0.437 337 L C 0.094 176.908 176.870 -0.095 0.000 1.138 337 L CA 0.877 55.667 54.840 -0.083 0.000 0.964 337 L CB -2.220 39.801 42.059 -0.063 0.000 1.867 337 L HN 0.235 nan 8.230 nan 0.000 1.028 338 E N 0.435 120.574 120.200 -0.101 0.000 2.373 338 E HA 0.396 4.746 4.350 0.000 0.000 0.267 338 E C 0.839 177.375 176.600 -0.107 0.000 1.032 338 E CA 0.466 56.804 56.400 -0.102 0.000 0.889 338 E CB 0.830 30.465 29.700 -0.109 0.000 0.984 338 E HN 0.400 nan 8.360 nan 0.000 0.425 339 T N -0.376 114.115 114.554 -0.105 0.000 2.804 339 T HA 0.765 5.115 4.350 0.000 0.000 0.272 339 T C 0.030 174.677 174.700 -0.089 0.000 0.986 339 T CA -0.665 61.367 62.100 -0.114 0.000 0.999 339 T CB 1.162 69.945 68.868 -0.143 0.000 1.307 339 T HN 0.417 nan 8.240 nan 0.000 0.586 340 S N -0.857 114.793 115.700 -0.084 0.000 2.810 340 S HA 0.541 5.011 4.470 0.000 0.000 0.315 340 S C -0.783 173.786 174.600 -0.050 0.000 1.138 340 S CA -1.145 57.020 58.200 -0.058 0.000 0.889 340 S CB 0.581 63.752 63.200 -0.047 0.000 1.236 340 S HN 0.960 nan 8.310 nan 0.000 0.548 341 E N 0.657 120.837 120.200 -0.033 0.000 2.493 341 E HA 0.323 4.673 4.350 0.000 0.000 0.255 341 E C -2.628 173.961 176.600 -0.019 0.000 0.999 341 E CA -1.173 55.210 56.400 -0.028 0.000 0.934 341 E CB -0.811 28.881 29.700 -0.012 0.000 0.940 341 E HN 0.281 nan 8.360 nan 0.000 0.473 342 P HA 0.083 nan 4.420 nan 0.000 0.276 342 P C -0.909 176.426 177.300 0.057 0.000 1.230 342 P CA -0.222 62.881 63.100 0.004 0.000 0.776 342 P CB 0.722 32.359 31.700 -0.106 0.000 0.888 343 K N 4.340 124.834 120.400 0.157 0.000 2.244 343 K HA 0.360 4.680 4.320 0.000 0.000 0.260 343 K C -2.456 174.344 176.600 0.335 0.000 0.951 343 K CA -2.221 54.186 56.287 0.200 0.000 0.826 343 K CB 1.291 33.861 32.500 0.117 0.000 1.108 343 K HN 0.211 nan 8.250 nan 0.000 0.433 344 P HA -0.062 nan 4.420 nan 0.000 0.262 344 P C -1.063 176.254 177.300 0.028 0.000 1.455 344 P CA 0.208 63.385 63.100 0.129 0.000 1.217 344 P CB -0.226 31.517 31.700 0.072 0.000 1.625 345 F N 4.352 124.255 119.950 -0.079 0.000 2.384 345 F HA 0.401 4.928 4.527 0.000 0.000 0.338 345 F C -0.205 175.532 175.800 -0.105 0.000 1.103 345 F CA -0.660 57.293 58.000 -0.077 0.000 1.157 345 F CB 0.770 39.730 39.000 -0.068 0.000 1.167 345 F HN 0.030 nan 8.300 nan 0.000 0.529 346 L N 8.140 128.902 121.223 -0.768 0.000 2.319 346 L HA 0.422 4.762 4.340 0.000 0.000 0.281 346 L C -1.892 174.706 176.870 -0.454 0.000 1.005 346 L CA -0.493 54.093 54.840 -0.423 0.000 0.828 346 L CB 0.730 42.603 42.059 -0.310 0.000 1.227 346 L HN 0.657 nan 8.230 nan 0.000 0.415 347 Y N 5.310 125.493 120.300 -0.195 0.000 2.320 347 Y HA 0.500 5.050 4.550 0.000 0.000 0.324 347 Y C -0.178 175.584 175.900 -0.229 0.000 1.190 347 Y CA -0.039 57.909 58.100 -0.254 0.000 1.215 347 Y CB 1.545 39.767 38.460 -0.396 0.000 1.221 347 Y HN 0.604 nan 8.280 nan 0.000 0.486 348 Y N 1.044 121.412 120.300 0.113 0.000 2.588 348 Y HA 0.653 5.203 4.550 0.000 0.000 0.343 348 Y C -3.070 172.865 175.900 0.058 0.000 1.065 348 Y CA -3.412 54.708 58.100 0.033 0.000 1.038 348 Y CB 0.953 39.409 38.460 -0.008 0.000 1.297 348 Y HN 0.292 nan 8.280 nan 0.000 0.467 349 P HA 0.010 nan 4.420 nan 0.000 0.268 349 P C -0.674 176.765 177.300 0.233 0.000 1.208 349 P CA 0.226 63.447 63.100 0.201 0.000 0.777 349 P CB 1.270 33.036 31.700 0.110 0.000 0.875 350 E N 0.000 120.294 120.200 0.157 0.000 2.725 350 E HA 0.000 4.350 4.350 0.000 0.000 0.291 350 E CA 0.000 56.481 56.400 0.136 0.000 0.976 350 E CB 0.000 29.758 29.700 0.097 0.000 0.812 350 E HN 0.000 nan 8.360 nan 0.000 0.440