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 1y08_1_A DATA FIRST_RESID 49 DATA SEQUENCE TSVWTKGVTP PANFTQGEDV FHAPYVANQG WYDITKTFNG KDDLLSGAAT DATA SEQUENCE AGNMLHWWFD QNKDQIKRYL EEHPEKQKIN FNGEQMFDVK EAIDTKNHQL DATA SEQUENCE DSKLFEYFKE KAFPYLXXKH LGVFPDHVID MFINGYRLSL TNHGPTPVKE DATA SEQUENCE GSKDPRGGIF DAVFTRGDQS KLLTSRHDFK EKNLKEISDL IKKELTEGKA DATA SEQUENCE LGLSHTYXXX RINHVINLWG ADFDSNGNLK AIYVTDSDSN ASIGMKKYFV DATA SEQUENCE GVNSAGKVAI SAKEIKEDNI GAQVLGLFTL STGQDSWNQT N 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 49 T HA 0.000 nan 4.350 nan 0.000 0.228 49 T C 0.000 174.850 174.700 0.250 0.000 1.109 49 T CA 0.000 62.197 62.100 0.161 0.000 1.349 49 T CB 0.000 68.945 68.868 0.128 0.000 0.612 50 S N 0.812 116.653 115.700 0.236 0.000 2.549 50 S HA 0.856 5.325 4.470 -0.003 0.000 0.280 50 S C -1.058 173.701 174.600 0.265 0.000 1.109 50 S CA -0.756 57.603 58.200 0.266 0.000 0.905 50 S CB 1.927 65.302 63.200 0.292 0.000 1.081 50 S HN 0.630 nan 8.310 nan 0.000 0.477 51 V N 2.110 122.147 119.914 0.206 0.000 2.686 51 V HA 0.551 4.669 4.120 -0.003 0.000 0.306 51 V C -1.536 174.562 176.094 0.005 0.000 1.065 51 V CA -0.618 61.792 62.300 0.184 0.000 0.894 51 V CB 1.562 33.499 31.823 0.190 0.000 1.004 51 V HN 0.933 nan 8.190 nan 0.000 0.424 52 W N 1.244 122.626 121.300 0.138 0.000 2.781 52 W HA 0.612 5.271 4.660 -0.002 0.000 0.345 52 W C 0.553 177.171 176.519 0.166 0.000 1.085 52 W CA -0.482 56.948 57.345 0.142 0.000 1.198 52 W CB 1.725 31.246 29.460 0.101 0.000 1.423 52 W HN 0.450 nan 8.180 nan 0.000 0.532 53 T N 2.682 117.495 114.554 0.431 0.000 2.946 53 T HA -0.064 4.285 4.350 -0.003 0.000 0.311 53 T C 0.313 175.279 174.700 0.443 0.000 1.063 53 T CA -0.069 62.242 62.100 0.353 0.000 1.139 53 T CB 0.230 69.309 68.868 0.352 0.000 0.994 53 T HN 0.263 nan 8.240 nan 0.000 0.547 54 K N 1.653 122.317 120.400 0.440 0.000 2.511 54 K HA 0.116 4.434 4.320 -0.003 0.000 0.280 54 K C 1.330 178.267 176.600 0.562 0.000 1.008 54 K CA 0.952 57.516 56.287 0.462 0.000 1.050 54 K CB -0.399 32.391 32.500 0.483 0.000 0.889 54 K HN 0.917 nan 8.250 nan 0.000 0.484 55 G N 2.139 111.155 108.800 0.360 0.000 2.162 55 G HA2 -0.234 3.724 3.960 -0.003 0.000 0.260 55 G HA3 -0.234 3.724 3.960 -0.003 0.000 0.260 55 G C -0.215 174.872 174.900 0.312 0.000 0.976 55 G CA 0.211 45.487 45.100 0.293 0.000 0.655 55 G HN 0.508 nan 8.290 nan 0.000 0.533 56 V N 1.417 121.541 119.914 0.350 0.000 2.370 56 V HA 0.554 4.673 4.120 -0.003 0.000 0.283 56 V C 0.657 176.811 176.094 0.100 0.000 1.023 56 V CA -0.204 62.275 62.300 0.299 0.000 0.857 56 V CB 1.672 33.764 31.823 0.448 0.000 0.985 56 V HN 0.262 nan 8.190 nan 0.000 0.443 57 T N 8.033 122.593 114.554 0.010 0.000 2.794 57 T HA 0.295 4.643 4.350 -0.003 0.000 0.296 57 T C -2.425 172.019 174.700 -0.427 0.000 0.949 57 T CA -0.842 61.161 62.100 -0.161 0.000 1.101 57 T CB 1.146 69.958 68.868 -0.093 0.000 0.905 57 T HN 0.425 nan 8.240 nan 0.000 0.516 58 P HA 0.209 nan 4.420 nan 0.000 0.267 58 P C -2.353 174.585 177.300 -0.604 0.000 1.205 58 P CA -1.041 61.278 63.100 -1.303 0.000 0.765 58 P CB -0.196 30.682 31.700 -1.370 0.000 0.828 59 P HA 0.096 nan 4.420 nan 0.000 0.269 59 P C -0.044 177.190 177.300 -0.111 0.000 1.209 59 P CA 0.172 63.111 63.100 -0.269 0.000 0.776 59 P CB 0.576 31.975 31.700 -0.503 0.000 0.876 60 A N 2.220 124.978 122.820 -0.104 0.000 2.508 60 A HA 0.077 4.395 4.320 -0.003 0.000 0.257 60 A C 0.663 178.229 177.584 -0.031 0.000 1.226 60 A CA -0.119 51.904 52.037 -0.024 0.000 0.947 60 A CB -0.526 18.444 19.000 -0.050 0.000 1.079 60 A HN 0.607 nan 8.150 nan 0.000 0.531 61 N N -0.193 118.423 118.700 -0.140 0.000 2.458 61 N HA 0.201 4.940 4.740 -0.003 0.000 0.274 61 N C -0.805 174.532 175.510 -0.288 0.000 1.242 61 N CA -0.467 52.482 53.050 -0.169 0.000 0.904 61 N CB -0.537 37.849 38.487 -0.169 0.000 1.206 61 N HN 0.156 nan 8.380 nan 0.000 0.510 62 F N 0.835 120.626 119.950 -0.265 0.000 2.471 62 F HA 0.337 4.863 4.527 -0.003 0.000 0.353 62 F C 1.363 176.803 175.800 -0.599 0.000 1.113 62 F CA 0.417 58.083 58.000 -0.556 0.000 1.262 62 F CB 1.291 39.853 39.000 -0.730 0.000 1.146 62 F HN -0.046 nan 8.300 nan 0.000 0.578 63 T N 2.188 116.386 114.554 -0.593 0.000 2.894 63 T HA 0.271 4.620 4.350 -0.003 0.000 0.309 63 T C -1.405 173.182 174.700 -0.189 0.000 1.208 63 T CA -0.779 61.140 62.100 -0.301 0.000 1.016 63 T CB 1.460 70.200 68.868 -0.215 0.000 1.192 63 T HN 0.484 nan 8.240 nan 0.000 0.491 64 Q N 2.254 122.183 119.800 0.215 0.000 2.314 64 Q HA 0.602 4.940 4.340 -0.003 0.000 0.257 64 Q C 0.424 176.591 176.000 0.278 0.000 0.975 64 Q CA 0.015 56.061 55.803 0.404 0.000 0.933 64 Q CB 0.535 29.523 28.738 0.416 0.000 1.195 64 Q HN 0.865 nan 8.270 nan 0.000 0.426 65 G N 2.759 111.772 108.800 0.354 0.000 2.531 65 G HA2 0.149 4.108 3.960 -0.003 0.000 0.281 65 G HA3 0.149 4.108 3.960 -0.003 0.000 0.281 65 G C 0.312 175.340 174.900 0.214 0.000 1.382 65 G CA -0.132 45.155 45.100 0.312 0.000 1.045 65 G HN 0.759 nan 8.290 nan 0.000 0.533 66 E N -0.126 120.167 120.200 0.155 0.000 2.107 66 E HA -0.073 4.275 4.350 -0.003 0.000 0.191 66 E C 0.662 177.330 176.600 0.113 0.000 0.982 66 E CA 1.319 57.788 56.400 0.114 0.000 0.809 66 E CB -0.004 29.744 29.700 0.080 0.000 0.756 66 E HN 0.446 nan 8.360 nan 0.000 0.459 67 D N 0.261 120.734 120.400 0.121 0.000 2.454 67 D HA 0.182 4.821 4.640 -0.003 0.000 0.219 67 D C 0.261 176.670 176.300 0.181 0.000 1.081 67 D CA 0.051 54.123 54.000 0.120 0.000 0.867 67 D CB 1.674 42.527 40.800 0.087 0.000 1.054 67 D HN 0.008 nan 8.370 nan 0.000 0.500 68 V N 0.298 120.356 119.914 0.241 0.000 3.120 68 V HA 0.387 4.506 4.120 -0.003 0.000 0.303 68 V C -1.879 174.512 176.094 0.495 0.000 1.238 68 V CA -1.050 61.458 62.300 0.346 0.000 1.008 68 V CB 2.822 34.837 31.823 0.320 0.000 1.064 68 V HN -0.103 nan 8.190 nan 0.000 0.434 69 F N 7.026 127.175 119.950 0.333 0.000 2.421 69 F HA 0.696 5.221 4.527 -0.003 0.000 0.358 69 F C -0.004 176.091 175.800 0.490 0.000 1.115 69 F CA 0.028 58.228 58.000 0.334 0.000 1.160 69 F CB 0.162 39.278 39.000 0.193 0.000 1.123 69 F HN 0.770 nan 8.300 nan 0.000 0.508 70 H N 3.824 122.934 119.070 0.066 0.000 3.008 70 H HA 0.788 5.342 4.556 -0.003 0.000 0.354 70 H C -2.065 173.112 175.328 -0.251 0.000 1.252 70 H CA -1.527 54.570 56.048 0.080 0.000 1.117 70 H CB 1.261 31.079 29.762 0.092 0.000 1.857 70 H HN 0.653 nan 8.280 nan 0.000 0.547 71 A N 2.638 125.132 122.820 -0.543 0.000 2.323 71 A HA 0.485 4.803 4.320 -0.003 0.000 0.305 71 A C -2.897 174.588 177.584 -0.164 0.000 1.275 71 A CA -1.763 49.831 52.037 -0.737 0.000 0.804 71 A CB 0.600 18.693 19.000 -1.511 0.000 1.152 71 A HN 0.446 nan 8.150 nan 0.000 0.487 72 P HA -0.095 nan 4.420 nan 0.000 0.264 72 P C -0.419 177.005 177.300 0.206 0.000 1.179 72 P CA 0.576 63.758 63.100 0.136 0.000 0.763 72 P CB 0.099 31.833 31.700 0.055 0.000 0.806 73 Y N 4.439 124.808 120.300 0.116 0.000 2.717 73 Y HA 0.187 4.736 4.550 -0.002 0.000 0.330 73 Y C -0.350 175.425 175.900 -0.207 0.000 1.217 73 Y CA 0.459 58.513 58.100 -0.077 0.000 1.506 73 Y CB 0.207 38.570 38.460 -0.162 0.000 1.268 73 Y HN 0.074 nan 8.280 nan 0.000 0.561 74 V N 6.898 126.210 119.914 -1.002 0.000 2.525 74 V HA 0.604 4.723 4.120 -0.003 0.000 0.299 74 V C -0.019 175.277 176.094 -1.331 0.000 1.034 74 V CA -0.886 60.887 62.300 -0.879 0.000 0.863 74 V CB 1.051 32.625 31.823 -0.415 0.000 0.999 74 V HN 1.071 nan 8.190 nan 0.000 0.423 75 A N 4.002 126.135 122.820 -1.144 0.000 2.406 75 A HA 0.487 4.806 4.320 -0.003 0.000 0.243 75 A C 1.014 178.270 177.584 -0.547 0.000 1.082 75 A CA 0.155 51.674 52.037 -0.864 0.000 0.786 75 A CB -0.157 18.591 19.000 -0.420 0.000 1.029 75 A HN 1.143 nan 8.150 nan 0.000 0.495 76 N N -0.565 117.868 118.700 -0.445 0.000 2.776 76 N HA -0.128 4.611 4.740 -0.003 0.000 0.250 76 N C 0.079 175.431 175.510 -0.263 0.000 1.112 76 N CA 1.194 54.078 53.050 -0.276 0.000 0.733 76 N CB -0.658 37.723 38.487 -0.177 0.000 1.097 76 N HN 0.725 nan 8.380 nan 0.000 0.558 77 Q N -0.752 118.817 119.800 -0.385 0.000 2.282 77 Q HA 0.313 4.652 4.340 -0.003 0.000 0.206 77 Q C 1.663 177.628 176.000 -0.058 0.000 0.878 77 Q CA 0.847 56.528 55.803 -0.204 0.000 0.944 77 Q CB 0.601 29.244 28.738 -0.157 0.000 1.100 77 Q HN 0.593 nan 8.270 nan 0.000 0.509 78 G N 0.613 109.323 108.800 -0.150 0.000 2.234 78 G HA2 -0.173 3.785 3.960 -0.003 0.000 0.235 78 G HA3 -0.173 3.785 3.960 -0.003 0.000 0.235 78 G C -0.102 174.829 174.900 0.051 0.000 0.997 78 G CA 0.148 45.293 45.100 0.075 0.000 0.623 78 G HN 0.279 nan 8.290 nan 0.000 0.514 79 W N -0.103 120.875 121.300 -0.537 0.000 2.655 79 W HA 0.850 5.509 4.660 -0.002 0.000 0.358 79 W C -0.842 175.146 176.519 -0.886 0.000 1.100 79 W CA -2.150 54.582 57.345 -1.022 0.000 1.195 79 W CB 0.514 29.137 29.460 -1.395 0.000 1.403 79 W HN 0.017 nan 8.180 nan 0.000 0.589 80 Y N 0.359 120.586 120.300 -0.122 0.000 2.576 80 Y HA 0.276 4.825 4.550 -0.003 0.000 0.346 80 Y C -0.357 175.673 175.900 0.218 0.000 1.018 80 Y CA -0.784 57.388 58.100 0.120 0.000 1.050 80 Y CB 2.214 40.868 38.460 0.324 0.000 1.280 80 Y HN 0.407 nan 8.280 nan 0.000 0.474 81 D N 1.429 121.839 120.400 0.017 0.000 2.879 81 D HA 0.274 4.913 4.640 -0.003 0.000 0.351 81 D C -0.830 175.420 176.300 -0.084 0.000 1.239 81 D CA -0.066 53.930 54.000 -0.006 0.000 0.771 81 D CB -0.055 40.647 40.800 -0.165 0.000 1.176 81 D HN 0.448 nan 8.370 nan 0.000 0.496 82 I N 0.976 121.526 120.570 -0.034 0.000 2.906 82 I HA -0.049 4.120 4.170 -0.003 0.000 0.302 82 I C 0.290 176.286 176.117 -0.201 0.000 1.220 82 I CA 1.033 62.232 61.300 -0.167 0.000 1.441 82 I CB 0.583 38.346 38.000 -0.394 0.000 1.336 82 I HN 0.125 nan 8.210 nan 0.000 0.565 83 T N 6.702 121.174 114.554 -0.138 0.000 2.841 83 T HA 0.299 4.647 4.350 -0.003 0.000 0.285 83 T C -0.263 174.442 174.700 0.008 0.000 0.991 83 T CA -0.967 61.105 62.100 -0.045 0.000 0.966 83 T CB 1.270 70.154 68.868 0.028 0.000 0.962 83 T HN 0.401 nan 8.240 nan 0.000 0.438 84 K N 1.398 121.786 120.400 -0.019 0.000 2.319 84 K HA 0.249 4.567 4.320 -0.003 0.000 0.265 84 K C 1.261 177.877 176.600 0.028 0.000 1.000 84 K CA -0.150 56.109 56.287 -0.046 0.000 0.943 84 K CB 0.396 32.572 32.500 -0.541 0.000 0.950 84 K HN 0.730 nan 8.250 nan 0.000 0.485 85 T N -1.525 113.061 114.554 0.052 0.000 3.044 85 T HA 0.150 4.498 4.350 -0.003 0.000 0.260 85 T C 0.196 175.061 174.700 0.275 0.000 1.019 85 T CA -0.500 61.706 62.100 0.177 0.000 0.921 85 T CB -0.349 68.598 68.868 0.131 0.000 1.053 85 T HN 0.557 nan 8.240 nan 0.000 0.533 86 F N 3.304 123.317 119.950 0.106 0.000 2.943 86 F HA -0.184 4.342 4.527 -0.003 0.000 0.258 86 F C 0.836 176.674 175.800 0.062 0.000 0.995 86 F CA 0.425 58.477 58.000 0.087 0.000 0.896 86 F CB -2.266 36.786 39.000 0.088 0.000 0.821 86 F HN 0.488 nan 8.300 nan 0.000 0.828 87 N N 0.257 119.026 118.700 0.115 0.000 2.313 87 N HA 0.317 5.055 4.740 -0.003 0.000 0.207 87 N C 1.534 177.077 175.510 0.054 0.000 1.141 87 N CA 0.647 53.742 53.050 0.076 0.000 0.830 87 N CB 0.521 39.020 38.487 0.021 0.000 1.008 87 N HN 0.705 nan 8.380 nan 0.000 0.481 88 G N 0.769 109.623 108.800 0.090 0.000 2.336 88 G HA2 -0.355 3.603 3.960 -0.003 0.000 0.233 88 G HA3 -0.355 3.603 3.960 -0.003 0.000 0.233 88 G C 1.060 175.959 174.900 -0.002 0.000 1.053 88 G CA 0.482 45.664 45.100 0.137 0.000 0.625 88 G HN 0.466 nan 8.290 nan 0.000 0.511 89 K N 0.359 120.597 120.400 -0.270 0.000 2.244 89 K HA 0.148 4.467 4.320 -0.003 0.000 0.200 89 K C 1.598 178.024 176.600 -0.289 0.000 1.052 89 K CA 1.072 57.030 56.287 -0.549 0.000 0.980 89 K CB 0.082 32.180 32.500 -0.670 0.000 0.838 89 K HN 0.476 nan 8.250 nan 0.000 0.481 90 D N 0.301 120.574 120.400 -0.212 0.000 2.349 90 D HA -0.042 4.597 4.640 -0.003 0.000 0.214 90 D C 0.519 176.744 176.300 -0.125 0.000 1.063 90 D CA 0.218 54.118 54.000 -0.166 0.000 0.847 90 D CB 0.128 40.829 40.800 -0.166 0.000 0.933 90 D HN -0.064 nan 8.370 nan 0.000 0.513 91 D N 0.736 121.086 120.400 -0.083 0.000 2.158 91 D HA -0.124 4.514 4.640 -0.003 0.000 0.197 91 D C 1.262 177.596 176.300 0.056 0.000 0.995 91 D CA 1.066 55.064 54.000 -0.002 0.000 0.846 91 D CB 0.023 40.941 40.800 0.196 0.000 0.941 91 D HN 0.358 nan 8.370 nan 0.000 0.456 92 L N -0.078 121.167 121.223 0.037 0.000 3.066 92 L HA 0.270 4.609 4.340 -0.003 0.000 0.265 92 L C 0.457 177.314 176.870 -0.021 0.000 1.232 92 L CA -0.104 54.766 54.840 0.051 0.000 1.031 92 L CB 0.483 42.574 42.059 0.053 0.000 1.379 92 L HN -0.079 nan 8.230 nan 0.000 0.563 93 L N 0.263 121.475 121.223 -0.019 0.000 2.928 93 L HA 0.104 4.442 4.340 -0.003 0.000 0.236 93 L C 1.975 178.832 176.870 -0.021 0.000 1.290 93 L CA 0.013 54.837 54.840 -0.026 0.000 1.099 93 L CB 0.104 42.197 42.059 0.057 0.000 1.437 93 L HN 0.328 nan 8.230 nan 0.000 0.493 94 S N -0.988 114.651 115.700 -0.101 0.000 2.399 94 S HA -0.144 4.325 4.470 -0.003 0.000 0.231 94 S C 2.038 176.479 174.600 -0.266 0.000 1.022 94 S CA 1.102 59.173 58.200 -0.216 0.000 0.983 94 S CB -0.408 62.524 63.200 -0.447 0.000 0.803 94 S HN 0.510 nan 8.310 nan 0.000 0.480 95 G N 1.509 110.139 108.800 -0.283 0.000 2.418 95 G HA2 0.063 4.022 3.960 -0.003 0.000 0.217 95 G HA3 0.063 4.022 3.960 -0.003 0.000 0.217 95 G C 1.677 176.394 174.900 -0.305 0.000 1.158 95 G CA 0.798 45.695 45.100 -0.338 0.000 0.771 95 G HN 0.803 nan 8.290 nan 0.000 0.545 96 A N 0.903 123.579 122.820 -0.240 0.000 1.968 96 A HA 0.403 4.721 4.320 -0.003 0.000 0.217 96 A C 2.750 180.433 177.584 0.165 0.000 1.169 96 A CA 1.939 53.910 52.037 -0.109 0.000 0.638 96 A CB -0.564 18.408 19.000 -0.046 0.000 0.812 96 A HN 0.691 nan 8.150 nan 0.000 0.446 97 A N -0.918 121.922 122.820 0.032 0.000 1.898 97 A HA -0.047 4.271 4.320 -0.003 0.000 0.216 97 A C 2.285 179.730 177.584 -0.232 0.000 1.181 97 A CA 2.165 53.999 52.037 -0.338 0.000 0.620 97 A CB -1.157 17.506 19.000 -0.561 0.000 0.819 97 A HN 0.395 nan 8.150 nan 0.000 0.442 98 T N 0.349 114.781 114.554 -0.204 0.000 2.746 98 T HA -0.018 4.331 4.350 -0.003 0.000 0.267 98 T C 2.222 176.819 174.700 -0.170 0.000 1.039 98 T CA 1.526 63.509 62.100 -0.195 0.000 1.142 98 T CB -0.429 68.291 68.868 -0.246 0.000 0.866 98 T HN 0.582 nan 8.240 nan 0.000 0.444 99 A N 1.382 124.106 122.820 -0.160 0.000 1.902 99 A HA 0.089 4.408 4.320 -0.003 0.000 0.217 99 A C 2.618 180.155 177.584 -0.079 0.000 1.181 99 A CA 1.892 53.855 52.037 -0.123 0.000 0.623 99 A CB -1.358 17.559 19.000 -0.138 0.000 0.818 99 A HN 0.513 nan 8.150 nan 0.000 0.443 100 G N -0.068 108.720 108.800 -0.020 0.000 2.418 100 G HA2 -0.277 3.682 3.960 -0.003 0.000 0.217 100 G HA3 -0.277 3.682 3.960 -0.003 0.000 0.217 100 G C 1.431 176.017 174.900 -0.524 0.000 1.158 100 G CA 1.065 45.994 45.100 -0.285 0.000 0.771 100 G HN 0.524 nan 8.290 nan 0.000 0.545 101 N N 0.375 118.937 118.700 -0.229 0.000 2.166 101 N HA -0.034 4.705 4.740 -0.003 0.000 0.186 101 N C 2.327 177.949 175.510 0.187 0.000 1.019 101 N CA 0.978 54.067 53.050 0.066 0.000 0.856 101 N CB -0.313 38.371 38.487 0.329 0.000 0.993 101 N HN 0.339 nan 8.380 nan 0.000 0.426 102 M N 0.123 119.746 119.600 0.038 0.000 2.175 102 M HA -0.052 4.427 4.480 -0.003 0.000 0.264 102 M C 1.933 178.345 176.300 0.187 0.000 1.063 102 M CA 1.105 56.469 55.300 0.107 0.000 1.119 102 M CB -0.211 32.355 32.600 -0.056 0.000 1.377 102 M HN 0.040 nan 8.290 nan 0.000 0.415 103 L N -1.250 119.898 121.223 -0.126 0.000 2.141 103 L HA -0.195 4.143 4.340 -0.003 0.000 0.209 103 L C 2.277 178.825 176.870 -0.536 0.000 1.094 103 L CA 1.225 55.860 54.840 -0.341 0.000 0.763 103 L CB -0.757 40.913 42.059 -0.648 0.000 0.908 103 L HN 0.396 nan 8.230 nan 0.000 0.437 104 H N -2.123 116.626 119.070 -0.535 0.000 2.357 104 H HA -0.253 4.301 4.556 -0.002 0.000 0.301 104 H C 2.008 177.156 175.328 -0.300 0.000 1.082 104 H CA 1.474 57.101 56.048 -0.701 0.000 1.342 104 H CB -0.099 28.913 29.762 -1.249 0.000 1.389 104 H HN 0.451 nan 8.280 nan 0.000 0.511 105 W N 0.945 122.270 121.300 0.043 0.000 2.358 105 W HA -0.255 4.404 4.660 -0.002 0.000 0.303 105 W C 1.996 178.698 176.519 0.306 0.000 1.208 105 W CA 1.145 58.719 57.345 0.382 0.000 1.274 105 W CB -0.620 29.177 29.460 0.562 0.000 1.138 105 W HN 0.255 nan 8.180 nan 0.000 0.515 106 W N 0.174 121.555 121.300 0.136 0.000 2.363 106 W HA -0.196 4.463 4.660 -0.002 0.000 0.296 106 W C 2.058 178.562 176.519 -0.025 0.000 1.212 106 W CA 2.276 59.557 57.345 -0.106 0.000 1.260 106 W CB -0.914 28.581 29.460 0.059 0.000 1.131 106 W HN -0.129 nan 8.180 nan 0.000 0.530 107 F N 0.882 120.950 119.950 0.196 0.000 2.161 107 F HA -0.223 4.302 4.527 -0.002 0.000 0.300 107 F C 2.223 177.954 175.800 -0.115 0.000 1.089 107 F CA 1.592 59.628 58.000 0.061 0.000 1.282 107 F CB -1.447 37.631 39.000 0.131 0.000 1.010 107 F HN -0.132 nan 8.300 nan 0.000 0.485 108 D N -0.378 120.077 120.400 0.092 0.000 2.097 108 D HA -0.124 4.514 4.640 -0.003 0.000 0.197 108 D C 2.256 178.435 176.300 -0.201 0.000 0.984 108 D CA 0.941 54.926 54.000 -0.024 0.000 0.826 108 D CB -0.339 40.488 40.800 0.045 0.000 0.973 108 D HN 0.220 nan 8.370 nan 0.000 0.460 109 Q N 0.430 119.984 119.800 -0.410 0.000 2.170 109 Q HA -0.026 4.313 4.340 -0.003 0.000 0.203 109 Q C 0.871 176.624 176.000 -0.413 0.000 0.976 109 Q CA 0.812 56.323 55.803 -0.486 0.000 0.858 109 Q CB -0.236 28.022 28.738 -0.800 0.000 0.907 109 Q HN 0.355 nan 8.270 nan 0.000 0.433 110 N N 0.350 118.753 118.700 -0.495 0.000 2.328 110 N HA 0.047 4.785 4.740 -0.003 0.000 0.247 110 N C 0.993 176.226 175.510 -0.462 0.000 1.165 110 N CA -0.076 52.645 53.050 -0.549 0.000 0.873 110 N CB 0.716 38.735 38.487 -0.781 0.000 1.125 110 N HN 0.233 nan 8.380 nan 0.000 0.513 111 K N 1.325 121.551 120.400 -0.290 0.000 2.015 111 K HA -0.194 4.125 4.320 -0.003 0.000 0.216 111 K C 0.654 177.111 176.600 -0.238 0.000 1.052 111 K CA 1.772 57.934 56.287 -0.208 0.000 0.937 111 K CB 0.221 32.640 32.500 -0.135 0.000 0.719 111 K HN 0.008 nan 8.250 nan 0.000 0.446 112 D N 0.121 120.373 120.400 -0.247 0.000 2.117 112 D HA -0.132 4.506 4.640 -0.003 0.000 0.198 112 D C 2.155 178.267 176.300 -0.314 0.000 0.982 112 D CA 1.143 55.008 54.000 -0.225 0.000 0.828 112 D CB -0.205 40.488 40.800 -0.179 0.000 0.967 112 D HN 0.284 nan 8.370 nan 0.000 0.464 113 Q N 0.435 119.911 119.800 -0.541 0.000 2.084 113 Q HA -0.021 4.318 4.340 -0.003 0.000 0.202 113 Q C 2.372 177.904 176.000 -0.780 0.000 0.978 113 Q CA 0.612 55.900 55.803 -0.858 0.000 0.844 113 Q CB -0.241 27.408 28.738 -1.816 0.000 0.898 113 Q HN 0.365 nan 8.270 nan 0.000 0.426 114 I N 0.430 120.587 120.570 -0.688 0.000 2.226 114 I HA -0.306 3.863 4.170 -0.003 0.000 0.245 114 I C 2.361 178.510 176.117 0.054 0.000 1.100 114 I CA 1.181 62.358 61.300 -0.205 0.000 1.374 114 I CB -0.310 37.635 38.000 -0.092 0.000 1.057 114 I HN 0.205 nan 8.210 nan 0.000 0.413 115 K N 1.280 121.645 120.400 -0.058 0.000 2.032 115 K HA -0.267 4.052 4.320 -0.003 0.000 0.209 115 K C 2.406 179.023 176.600 0.028 0.000 1.048 115 K CA 1.703 57.983 56.287 -0.012 0.000 0.927 115 K CB -0.170 32.292 32.500 -0.063 0.000 0.712 115 K HN 0.180 nan 8.250 nan 0.000 0.441 116 R N -0.365 120.132 120.500 -0.005 0.000 2.075 116 R HA -0.196 4.142 4.340 -0.003 0.000 0.232 116 R C 2.308 178.688 176.300 0.133 0.000 1.126 116 R CA 1.632 57.748 56.100 0.028 0.000 0.963 116 R CB -0.535 29.759 30.300 -0.010 0.000 0.858 116 R HN 0.362 nan 8.270 nan 0.000 0.435 117 Y N 1.234 121.607 120.300 0.122 0.000 2.181 117 Y HA -0.172 4.376 4.550 -0.002 0.000 0.288 117 Y C 1.910 177.992 175.900 0.303 0.000 1.146 117 Y CA 1.752 60.059 58.100 0.344 0.000 1.164 117 Y CB -0.149 38.678 38.460 0.612 0.000 0.982 117 Y HN 0.045 nan 8.280 nan 0.000 0.515 118 L N -0.025 121.433 121.223 0.391 0.000 2.217 118 L HA -0.148 4.191 4.340 -0.003 0.000 0.211 118 L C 2.154 179.050 176.870 0.042 0.000 1.107 118 L CA 1.239 56.209 54.840 0.215 0.000 0.783 118 L CB -0.425 41.756 42.059 0.203 0.000 0.919 118 L HN 0.314 nan 8.230 nan 0.000 0.442 119 E N 0.114 120.324 120.200 0.016 0.000 2.107 119 E HA -0.189 4.159 4.350 -0.003 0.000 0.191 119 E C 1.910 178.439 176.600 -0.119 0.000 0.982 119 E CA 0.977 57.352 56.400 -0.041 0.000 0.809 119 E CB 0.077 29.757 29.700 -0.033 0.000 0.756 119 E HN 0.567 nan 8.360 nan 0.000 0.459 120 E N 0.008 120.088 120.200 -0.200 0.000 2.112 120 E HA -0.049 4.300 4.350 -0.003 0.000 0.190 120 E C 0.447 176.622 176.600 -0.709 0.000 0.979 120 E CA 0.663 56.792 56.400 -0.452 0.000 0.814 120 E CB 0.184 29.544 29.700 -0.567 0.000 0.762 120 E HN 0.311 nan 8.360 nan 0.000 0.460 121 H N 0.313 119.237 119.070 -0.243 0.000 2.336 121 H HA 0.139 4.693 4.556 -0.002 0.000 0.230 121 H C -1.881 173.369 175.328 -0.130 0.000 1.426 121 H CA -1.697 54.211 56.048 -0.233 0.000 1.359 121 H CB 0.714 30.216 29.762 -0.433 0.000 1.555 121 H HN 0.116 nan 8.280 nan 0.000 0.512 122 P HA -0.226 nan 4.420 nan 0.000 0.217 122 P C 1.434 178.735 177.300 0.002 0.000 1.148 122 P CA 1.284 64.377 63.100 -0.011 0.000 0.828 122 P CB 0.427 32.109 31.700 -0.030 0.000 0.783 123 E N 0.436 120.643 120.200 0.011 0.000 2.409 123 E HA -0.156 4.193 4.350 -0.003 0.000 0.198 123 E C 1.381 177.989 176.600 0.013 0.000 1.024 123 E CA 0.943 57.350 56.400 0.011 0.000 0.861 123 E CB -0.558 29.152 29.700 0.016 0.000 0.788 123 E HN 0.173 nan 8.360 nan 0.000 0.521 124 K N 0.778 121.196 120.400 0.029 0.000 2.418 124 K HA -0.010 4.308 4.320 -0.003 0.000 0.195 124 K C 1.978 178.564 176.600 -0.022 0.000 1.035 124 K CA 0.455 56.755 56.287 0.021 0.000 1.003 124 K CB 0.010 32.576 32.500 0.109 0.000 0.793 124 K HN 0.360 nan 8.250 nan 0.000 0.494 125 Q N 1.117 120.908 119.800 -0.015 0.000 2.124 125 Q HA -0.095 4.243 4.340 -0.003 0.000 0.202 125 Q C -0.236 175.702 176.000 -0.104 0.000 0.977 125 Q CA 1.373 57.142 55.803 -0.056 0.000 0.850 125 Q CB 0.340 29.049 28.738 -0.048 0.000 0.901 125 Q HN 0.083 nan 8.270 nan 0.000 0.429 126 K N 0.296 120.651 120.400 -0.074 0.000 2.259 126 K HA 0.507 4.825 4.320 -0.003 0.000 0.249 126 K C -1.114 175.471 176.600 -0.026 0.000 0.942 126 K CA -0.560 55.679 56.287 -0.081 0.000 0.816 126 K CB 2.200 34.656 32.500 -0.073 0.000 1.155 126 K HN 0.028 nan 8.250 nan 0.000 0.428 127 I N 2.741 123.302 120.570 -0.015 0.000 2.355 127 I HA 0.236 4.405 4.170 -0.003 0.000 0.288 127 I C -0.759 175.371 176.117 0.023 0.000 0.999 127 I CA -0.789 60.528 61.300 0.028 0.000 1.163 127 I CB 1.189 39.187 38.000 -0.004 0.000 1.316 127 I HN 0.458 nan 8.210 nan 0.000 0.454 128 N N 6.381 125.155 118.700 0.123 0.000 2.372 128 N HA 0.451 5.189 4.740 -0.003 0.000 0.291 128 N C -1.241 174.511 175.510 0.405 0.000 1.024 128 N CA -0.432 52.710 53.050 0.153 0.000 0.873 128 N CB 2.189 40.735 38.487 0.098 0.000 1.206 128 N HN 0.248 nan 8.380 nan 0.000 0.486 129 F N 1.438 121.408 119.950 0.034 0.000 2.347 129 F HA 0.333 4.858 4.527 -0.003 0.000 0.366 129 F C 1.255 177.068 175.800 0.021 0.000 1.107 129 F CA -1.383 56.635 58.000 0.029 0.000 1.058 129 F CB -0.218 38.805 39.000 0.039 0.000 1.236 129 F HN 0.559 nan 8.300 nan 0.000 0.456 130 N N 2.632 121.420 118.700 0.147 0.000 2.705 130 N HA -0.241 4.497 4.740 -0.003 0.000 0.255 130 N C 1.091 176.650 175.510 0.081 0.000 1.008 130 N CA 0.625 53.723 53.050 0.079 0.000 0.742 130 N CB -0.612 37.911 38.487 0.059 0.000 0.906 130 N HN 1.115 nan 8.380 nan 0.000 0.541 131 G N -0.772 108.076 108.800 0.079 0.000 2.234 131 G HA2 -0.279 3.679 3.960 -0.003 0.000 0.260 131 G HA3 -0.279 3.679 3.960 -0.003 0.000 0.260 131 G C -0.373 174.563 174.900 0.059 0.000 0.987 131 G CA 0.709 45.844 45.100 0.058 0.000 0.625 131 G HN 0.536 nan 8.290 nan 0.000 0.532 132 E N 0.712 120.963 120.200 0.085 0.000 2.151 132 E HA 0.405 4.754 4.350 -0.003 0.000 0.275 132 E C 0.155 176.783 176.600 0.046 0.000 0.936 132 E CA -0.617 55.821 56.400 0.063 0.000 0.777 132 E CB 1.454 31.198 29.700 0.073 0.000 1.108 132 E HN 0.561 nan 8.360 nan 0.000 0.401 133 Q N 3.244 123.052 119.800 0.013 0.000 2.297 133 Q HA 0.067 4.406 4.340 -0.003 0.000 0.267 133 Q C 0.377 176.351 176.000 -0.043 0.000 1.006 133 Q CA 0.045 55.838 55.803 -0.016 0.000 0.896 133 Q CB 0.569 29.292 28.738 -0.026 0.000 1.186 133 Q HN 0.410 nan 8.270 nan 0.000 0.392 134 M N 3.841 123.383 119.600 -0.098 0.000 2.567 134 M HA 0.238 4.716 4.480 -0.003 0.000 0.261 134 M C -0.443 175.866 176.300 0.016 0.000 1.180 134 M CA 0.550 55.784 55.300 -0.109 0.000 1.143 134 M CB 0.136 32.495 32.600 -0.401 0.000 1.319 134 M HN 0.588 nan 8.290 nan 0.000 0.490 135 F N 0.254 120.027 119.950 -0.297 0.000 2.688 135 F HA 0.403 4.929 4.527 -0.002 0.000 0.308 135 F C -2.059 173.593 175.800 -0.247 0.000 1.117 135 F CA -1.537 56.232 58.000 -0.386 0.000 0.976 135 F CB 1.288 39.713 39.000 -0.958 0.000 1.291 135 F HN -0.131 nan 8.300 nan 0.000 0.439 136 D N 4.099 123.926 120.400 -0.955 0.000 2.542 136 D HA 0.216 4.855 4.640 -0.003 0.000 0.252 136 D C 0.163 175.828 176.300 -1.058 0.000 1.222 136 D CA -0.147 53.433 54.000 -0.701 0.000 0.895 136 D CB 2.211 42.779 40.800 -0.387 0.000 1.207 136 D HN 0.465 nan 8.370 nan 0.000 0.558 137 V N 4.583 124.032 119.914 -0.776 0.000 2.594 137 V HA -0.176 3.942 4.120 -0.003 0.000 0.253 137 V C 1.990 177.896 176.094 -0.314 0.000 1.069 137 V CA 1.768 63.795 62.300 -0.454 0.000 1.082 137 V CB -0.116 31.701 31.823 -0.010 0.000 0.680 137 V HN 0.366 nan 8.190 nan 0.000 0.469 138 K N 0.264 120.499 120.400 -0.275 0.000 2.097 138 K HA -0.103 4.215 4.320 -0.003 0.000 0.205 138 K C 2.048 178.522 176.600 -0.210 0.000 1.050 138 K CA 1.620 57.785 56.287 -0.204 0.000 0.938 138 K CB -0.194 32.216 32.500 -0.151 0.000 0.718 138 K HN 0.630 nan 8.250 nan 0.000 0.442 139 E N -0.491 119.557 120.200 -0.253 0.000 2.106 139 E HA -0.135 4.213 4.350 -0.003 0.000 0.192 139 E C 1.945 178.450 176.600 -0.158 0.000 0.984 139 E CA 0.912 57.196 56.400 -0.193 0.000 0.806 139 E CB -0.097 29.483 29.700 -0.200 0.000 0.750 139 E HN 0.336 nan 8.360 nan 0.000 0.458 140 A N 1.462 124.172 122.820 -0.183 0.000 1.877 140 A HA -0.179 4.139 4.320 -0.003 0.000 0.216 140 A C 2.186 179.779 177.584 0.014 0.000 1.186 140 A CA 1.115 53.187 52.037 0.058 0.000 0.620 140 A CB -0.604 18.602 19.000 0.343 0.000 0.822 140 A HN 0.127 nan 8.150 nan 0.000 0.443 141 I N -0.368 120.085 120.570 -0.195 0.000 2.226 141 I HA -0.243 3.925 4.170 -0.003 0.000 0.245 141 I C 2.254 178.281 176.117 -0.151 0.000 1.100 141 I CA 1.882 63.025 61.300 -0.262 0.000 1.374 141 I CB -0.401 37.367 38.000 -0.386 0.000 1.057 141 I HN 0.404 nan 8.210 nan 0.000 0.413 142 D N 0.512 120.822 120.400 -0.151 0.000 2.178 142 D HA -0.181 4.458 4.640 -0.003 0.000 0.201 142 D C 1.785 177.961 176.300 -0.206 0.000 0.980 142 D CA 1.755 55.673 54.000 -0.135 0.000 0.842 142 D CB 0.140 40.875 40.800 -0.109 0.000 0.948 142 D HN 0.352 nan 8.370 nan 0.000 0.472 143 T N -2.551 111.840 114.554 -0.271 0.000 3.134 143 T HA 0.089 4.437 4.350 -0.003 0.000 0.260 143 T C 1.446 175.839 174.700 -0.512 0.000 1.027 143 T CA -0.155 61.590 62.100 -0.591 0.000 0.913 143 T CB -0.051 68.602 68.868 -0.359 0.000 1.046 143 T HN 0.259 nan 8.240 nan 0.000 0.553 144 K N 1.619 121.808 120.400 -0.352 0.000 2.218 144 K HA -0.164 4.155 4.320 -0.003 0.000 0.205 144 K C 1.398 177.832 176.600 -0.278 0.000 1.046 144 K CA 1.560 57.474 56.287 -0.620 0.000 0.933 144 K CB -0.494 31.707 32.500 -0.499 0.000 0.728 144 K HN 0.165 nan 8.250 nan 0.000 0.454 145 N N 0.887 119.569 118.700 -0.029 0.000 2.457 145 N HA -0.043 4.696 4.740 -0.003 0.000 0.180 145 N C -0.331 175.377 175.510 0.329 0.000 1.050 145 N CA 0.472 53.664 53.050 0.237 0.000 0.906 145 N CB -0.236 38.358 38.487 0.178 0.000 0.968 145 N HN 0.478 nan 8.380 nan 0.000 0.445 146 H N 0.661 119.795 119.070 0.106 0.000 2.899 146 H HA 0.068 4.622 4.556 -0.003 0.000 0.303 146 H C 0.853 176.216 175.328 0.059 0.000 1.042 146 H CA -0.303 55.797 56.048 0.087 0.000 1.479 146 H CB 0.983 30.792 29.762 0.078 0.000 1.493 146 H HN 0.179 nan 8.280 nan 0.000 0.534 147 Q N 2.476 122.332 119.800 0.093 0.000 2.046 147 Q HA -0.109 4.230 4.340 -0.003 0.000 0.200 147 Q C 1.675 177.710 176.000 0.059 0.000 0.975 147 Q CA 1.204 56.990 55.803 -0.027 0.000 0.836 147 Q CB 0.195 28.852 28.738 -0.135 0.000 0.896 147 Q HN 0.683 nan 8.270 nan 0.000 0.428 148 L N 0.412 121.690 121.223 0.092 0.000 2.416 148 L HA -0.006 4.333 4.340 -0.003 0.000 0.216 148 L C 0.285 177.253 176.870 0.164 0.000 1.098 148 L CA 0.333 55.244 54.840 0.118 0.000 0.840 148 L CB 0.232 42.345 42.059 0.089 0.000 0.981 148 L HN 0.290 nan 8.230 nan 0.000 0.462 149 D N -1.654 118.857 120.400 0.186 0.000 2.837 149 D HA 0.038 4.677 4.640 -0.003 0.000 0.340 149 D C 0.241 176.692 176.300 0.252 0.000 1.451 149 D CA -0.275 53.844 54.000 0.199 0.000 0.798 149 D CB -0.359 40.528 40.800 0.145 0.000 1.169 149 D HN 0.010 nan 8.370 nan 0.000 0.449 150 S N -0.124 115.738 115.700 0.271 0.000 2.568 150 S HA 0.105 4.574 4.470 -0.003 0.000 0.282 150 S C 1.214 175.947 174.600 0.221 0.000 1.338 150 S CA -0.519 57.822 58.200 0.233 0.000 1.045 150 S CB 2.010 65.396 63.200 0.309 0.000 0.873 150 S HN 0.016 nan 8.310 nan 0.000 0.516 151 K N 0.743 121.249 120.400 0.176 0.000 2.217 151 K HA -0.011 4.308 4.320 -0.003 0.000 0.202 151 K C 1.749 178.533 176.600 0.306 0.000 1.051 151 K CA 0.572 56.976 56.287 0.195 0.000 0.952 151 K CB -0.697 31.867 32.500 0.107 0.000 0.736 151 K HN 0.640 nan 8.250 nan 0.000 0.453 152 L N 0.278 121.690 121.223 0.316 0.000 2.027 152 L HA -0.097 4.241 4.340 -0.003 0.000 0.206 152 L C 2.066 178.803 176.870 -0.221 0.000 1.074 152 L CA 1.552 56.468 54.840 0.126 0.000 0.745 152 L CB -0.615 41.468 42.059 0.040 0.000 0.898 152 L HN 0.005 nan 8.230 nan 0.000 0.433 153 F N 0.432 120.265 119.950 -0.195 0.000 2.325 153 F HA -0.088 4.437 4.527 -0.003 0.000 0.299 153 F C 2.439 178.235 175.800 -0.006 0.000 1.090 153 F CA 1.480 59.395 58.000 -0.142 0.000 1.392 153 F CB -0.268 38.716 39.000 -0.027 0.000 1.053 153 F HN 0.375 nan 8.300 nan 0.000 0.521 154 E N -0.994 119.236 120.200 0.051 0.000 2.051 154 E HA -0.314 4.035 4.350 -0.003 0.000 0.192 154 E C 2.244 178.841 176.600 -0.006 0.000 0.991 154 E CA 1.482 57.880 56.400 -0.004 0.000 0.799 154 E CB -0.611 29.145 29.700 0.094 0.000 0.748 154 E HN 0.488 nan 8.360 nan 0.000 0.449 155 Y N 0.419 120.693 120.300 -0.045 0.000 2.165 155 Y HA -0.246 4.303 4.550 -0.002 0.000 0.286 155 Y C 1.826 177.690 175.900 -0.059 0.000 1.155 155 Y CA 1.610 59.676 58.100 -0.056 0.000 1.164 155 Y CB -0.440 37.964 38.460 -0.093 0.000 0.978 155 Y HN 0.090 nan 8.280 nan 0.000 0.513 156 F N 1.319 121.075 119.950 -0.322 0.000 2.102 156 F HA -0.179 4.347 4.527 -0.002 0.000 0.298 156 F C 2.466 178.014 175.800 -0.420 0.000 1.105 156 F CA 1.912 59.673 58.000 -0.398 0.000 1.239 156 F CB -1.241 37.744 39.000 -0.024 0.000 0.991 156 F HN 0.263 nan 8.300 nan 0.000 0.474 157 K N -0.387 119.807 120.400 -0.343 0.000 2.167 157 K HA -0.083 4.236 4.320 -0.003 0.000 0.203 157 K C 1.489 177.894 176.600 -0.325 0.000 1.052 157 K CA 1.309 57.352 56.287 -0.405 0.000 0.956 157 K CB -0.157 31.973 32.500 -0.616 0.000 0.735 157 K HN 0.072 nan 8.250 nan 0.000 0.451 158 E N 0.769 120.806 120.200 -0.272 0.000 2.127 158 E HA 0.015 4.363 4.350 -0.003 0.000 0.191 158 E C 1.652 178.130 176.600 -0.202 0.000 0.964 158 E CA 0.815 57.092 56.400 -0.206 0.000 0.832 158 E CB 0.295 29.926 29.700 -0.116 0.000 0.790 158 E HN 0.260 nan 8.360 nan 0.000 0.465 159 K N 0.139 120.364 120.400 -0.292 0.000 2.286 159 K HA 0.294 4.612 4.320 -0.003 0.000 0.203 159 K C 1.996 178.296 176.600 -0.501 0.000 1.078 159 K CA 0.857 56.947 56.287 -0.329 0.000 0.957 159 K CB -0.266 32.082 32.500 -0.252 0.000 1.018 159 K HN 0.005 nan 8.250 nan 0.000 0.484 160 A N 0.795 123.066 122.820 -0.915 0.000 1.872 160 A HA 0.023 4.341 4.320 -0.003 0.000 0.214 160 A C 0.636 177.589 177.584 -1.051 0.000 1.187 160 A CA 1.151 52.479 52.037 -1.181 0.000 0.614 160 A CB -0.246 17.644 19.000 -1.850 0.000 0.826 160 A HN 0.218 nan 8.150 nan 0.000 0.442 161 F N -0.040 119.753 119.950 -0.262 0.000 2.688 161 F HA 0.280 4.806 4.527 -0.002 0.000 0.376 161 F C -2.621 173.065 175.800 -0.190 0.000 1.428 161 F CA -3.254 54.624 58.000 -0.203 0.000 1.156 161 F CB 0.439 39.295 39.000 -0.240 0.000 1.141 161 F HN 0.014 nan 8.300 nan 0.000 0.521 162 P HA -0.011 nan 4.420 nan 0.000 0.265 162 P C -0.224 177.063 177.300 -0.022 0.000 1.222 162 P CA 0.849 63.833 63.100 -0.192 0.000 0.767 162 P CB 0.384 31.971 31.700 -0.188 0.000 0.801 163 Y N -0.427 119.845 120.300 -0.047 0.000 4.545 163 Y HA -0.341 4.207 4.550 -0.003 0.000 0.306 163 Y C 1.631 177.487 175.900 -0.073 0.000 1.060 163 Y CA 0.133 58.195 58.100 -0.064 0.000 1.834 163 Y CB -2.081 36.340 38.460 -0.066 0.000 1.008 163 Y HN 0.216 nan 8.280 nan 0.000 0.436 168 H N 2.829 121.921 119.070 0.036 0.000 2.748 168 H HA -0.218 4.337 4.556 -0.002 0.000 0.322 168 H C -0.179 175.146 175.328 -0.004 0.000 1.208 168 H CA 1.258 57.320 56.048 0.023 0.000 1.151 168 H CB -1.195 28.580 29.762 0.023 0.000 1.505 168 H HN 0.556 nan 8.280 nan 0.000 0.429 169 L N -0.784 120.456 121.223 0.028 0.000 3.031 169 L HA 0.506 4.844 4.340 -0.003 0.000 0.167 169 L C 1.078 177.871 176.870 -0.128 0.000 1.203 169 L CA 1.006 55.828 54.840 -0.030 0.000 0.857 169 L CB 0.535 42.575 42.059 -0.032 0.000 1.368 169 L HN 0.626 nan 8.230 nan 0.000 0.534 170 G N 0.426 109.118 108.800 -0.180 0.000 2.705 170 G HA2 0.022 3.981 3.960 -0.003 0.000 0.686 170 G HA3 0.022 3.981 3.960 -0.003 0.000 0.686 170 G C -0.983 173.627 174.900 -0.484 0.000 1.285 170 G CA -0.372 44.541 45.100 -0.312 0.000 0.800 170 G HN 1.043 nan 8.290 nan 0.000 0.611 171 V N -0.902 118.640 119.914 -0.619 0.000 2.876 171 V HA 0.878 4.996 4.120 -0.003 0.000 0.312 171 V C 0.193 175.824 176.094 -0.772 0.000 1.085 171 V CA -1.641 60.239 62.300 -0.701 0.000 0.945 171 V CB 1.781 33.151 31.823 -0.756 0.000 1.017 171 V HN 0.974 nan 8.190 nan 0.000 0.428 172 F N 2.449 122.100 119.950 -0.498 0.000 2.371 172 F HA 0.467 4.992 4.527 -0.003 0.000 0.329 172 F C -1.177 174.200 175.800 -0.704 0.000 1.107 172 F CA -1.722 55.856 58.000 -0.704 0.000 1.137 172 F CB 1.607 40.151 39.000 -0.760 0.000 1.214 172 F HN 0.358 nan 8.300 nan 0.000 0.536 173 P HA -0.243 nan 4.420 nan 0.000 0.216 173 P C 1.074 178.216 177.300 -0.263 0.000 1.154 173 P CA 1.885 64.706 63.100 -0.465 0.000 0.865 173 P CB -0.007 31.373 31.700 -0.533 0.000 0.789 174 D N -1.405 118.883 120.400 -0.187 0.000 2.097 174 D HA -0.226 4.413 4.640 -0.003 0.000 0.195 174 D C 1.764 178.107 176.300 0.072 0.000 0.989 174 D CA 1.699 55.707 54.000 0.013 0.000 0.827 174 D CB -1.572 39.314 40.800 0.144 0.000 0.966 174 D HN 0.367 nan 8.370 nan 0.000 0.456 175 H N 0.039 119.060 119.070 -0.081 0.000 2.353 175 H HA -0.041 4.513 4.556 -0.003 0.000 0.300 175 H C 2.383 177.660 175.328 -0.085 0.000 1.090 175 H CA 1.068 57.067 56.048 -0.081 0.000 1.327 175 H CB 0.320 30.023 29.762 -0.098 0.000 1.383 175 H HN 0.007 nan 8.280 nan 0.000 0.508 176 V N 1.164 121.047 119.914 -0.052 0.000 2.295 176 V HA -0.253 3.865 4.120 -0.003 0.000 0.246 176 V C 2.419 178.524 176.094 0.020 0.000 1.049 176 V CA 1.714 63.944 62.300 -0.117 0.000 1.024 176 V CB -0.408 31.180 31.823 -0.392 0.000 0.648 176 V HN 0.357 nan 8.190 nan 0.000 0.447 177 I N 0.055 120.617 120.570 -0.013 0.000 2.202 177 I HA -0.208 3.960 4.170 -0.003 0.000 0.242 177 I C 2.283 178.447 176.117 0.078 0.000 1.091 177 I CA 1.542 62.849 61.300 0.011 0.000 1.368 177 I CB -0.543 37.403 38.000 -0.091 0.000 1.058 177 I HN 0.296 nan 8.210 nan 0.000 0.410 178 D N 0.477 120.926 120.400 0.083 0.000 2.182 178 D HA -0.230 4.408 4.640 -0.003 0.000 0.201 178 D C 2.055 178.502 176.300 0.246 0.000 0.986 178 D CA 1.291 55.393 54.000 0.170 0.000 0.847 178 D CB -0.189 40.666 40.800 0.092 0.000 0.942 178 D HN 0.345 nan 8.370 nan 0.000 0.467 179 M N -0.774 118.945 119.600 0.199 0.000 2.098 179 M HA -0.137 4.342 4.480 -0.003 0.000 0.262 179 M C 2.079 178.507 176.300 0.214 0.000 1.072 179 M CA 1.109 56.529 55.300 0.199 0.000 1.133 179 M CB -0.163 32.554 32.600 0.195 0.000 1.344 179 M HN -0.062 nan 8.290 nan 0.000 0.414 180 F N 1.256 121.274 119.950 0.113 0.000 2.095 180 F HA -0.219 4.307 4.527 -0.003 0.000 0.298 180 F C 1.825 177.712 175.800 0.146 0.000 1.104 180 F CA 1.924 60.016 58.000 0.153 0.000 1.232 180 F CB -0.176 38.950 39.000 0.208 0.000 0.987 180 F HN 0.112 nan 8.300 nan 0.000 0.475 181 I N -0.098 120.610 120.570 0.231 0.000 2.185 181 I HA -0.251 3.917 4.170 -0.003 0.000 0.235 181 I C 1.603 177.790 176.117 0.116 0.000 1.069 181 I CA 1.567 62.950 61.300 0.138 0.000 1.354 181 I CB -0.648 37.263 38.000 -0.148 0.000 1.093 181 I HN 0.071 nan 8.210 nan 0.000 0.411 182 N N 0.471 119.233 118.700 0.104 0.000 2.446 182 N HA 0.054 4.792 4.740 -0.003 0.000 0.179 182 N C 1.181 176.647 175.510 -0.073 0.000 1.054 182 N CA 1.025 54.101 53.050 0.044 0.000 0.905 182 N CB 0.260 38.772 38.487 0.042 0.000 0.973 182 N HN 0.507 nan 8.380 nan 0.000 0.448 183 G N -0.824 107.974 108.800 -0.004 0.000 2.141 183 G HA2 -0.314 3.644 3.960 -0.003 0.000 0.242 183 G HA3 -0.314 3.644 3.960 -0.003 0.000 0.242 183 G C -0.422 174.461 174.900 -0.028 0.000 0.982 183 G CA -0.428 44.657 45.100 -0.025 0.000 0.662 183 G HN 0.365 nan 8.290 nan 0.000 0.527 184 Y N 1.409 121.720 120.300 0.019 0.000 2.721 184 Y HA 0.207 4.756 4.550 -0.002 0.000 0.329 184 Y C 1.719 177.609 175.900 -0.017 0.000 1.211 184 Y CA -0.000 58.096 58.100 -0.007 0.000 1.512 184 Y CB 0.408 38.855 38.460 -0.022 0.000 1.249 184 Y HN 0.175 nan 8.280 nan 0.000 0.549 185 R N 3.766 124.343 120.500 0.127 0.000 2.538 185 R HA 0.070 4.409 4.340 -0.003 0.000 0.282 185 R C -0.592 175.720 176.300 0.020 0.000 1.009 185 R CA -0.195 55.940 56.100 0.058 0.000 1.063 185 R CB 0.259 30.576 30.300 0.027 0.000 0.945 185 R HN 0.588 nan 8.270 nan 0.000 0.414 186 L N 2.622 123.858 121.223 0.023 0.000 2.261 186 L HA 0.182 4.521 4.340 -0.003 0.000 0.289 186 L C -0.261 176.591 176.870 -0.030 0.000 1.059 186 L CA 0.031 54.859 54.840 -0.021 0.000 0.816 186 L CB 1.317 43.422 42.059 0.076 0.000 1.191 186 L HN 0.513 nan 8.230 nan 0.000 0.431 187 S N 4.561 120.205 115.700 -0.093 0.000 2.442 187 S HA 0.367 4.836 4.470 -0.003 0.000 0.297 187 S C 1.013 175.573 174.600 -0.066 0.000 1.131 187 S CA -0.755 57.401 58.200 -0.072 0.000 1.092 187 S CB 1.072 64.214 63.200 -0.096 0.000 0.998 187 S HN 0.769 nan 8.310 nan 0.000 0.478 188 L N 3.970 125.168 121.223 -0.043 0.000 2.465 188 L HA 0.008 4.346 4.340 -0.003 0.000 0.224 188 L C 2.150 178.972 176.870 -0.079 0.000 1.145 188 L CA 1.117 55.935 54.840 -0.036 0.000 0.834 188 L CB -0.659 41.395 42.059 -0.009 0.000 0.944 188 L HN 0.819 nan 8.230 nan 0.000 0.451 189 T N -5.191 109.276 114.554 -0.144 0.000 3.086 189 T HA -0.012 4.336 4.350 -0.003 0.000 0.250 189 T C 0.733 175.104 174.700 -0.547 0.000 1.074 189 T CA -0.330 61.610 62.100 -0.267 0.000 0.988 189 T CB -0.337 68.458 68.868 -0.123 0.000 0.988 189 T HN 0.257 nan 8.240 nan 0.000 0.530 190 N N 1.098 119.578 118.700 -0.366 0.000 2.408 190 N HA 0.032 4.771 4.740 -0.003 0.000 0.257 190 N C -0.086 175.308 175.510 -0.192 0.000 1.064 190 N CA -0.518 52.378 53.050 -0.256 0.000 0.952 190 N CB 0.365 38.777 38.487 -0.125 0.000 1.093 190 N HN 0.243 nan 8.380 nan 0.000 0.490 191 H N 2.101 121.247 119.070 0.126 0.000 2.542 191 H HA 0.245 4.799 4.556 -0.002 0.000 0.283 191 H C 0.755 176.153 175.328 0.117 0.000 1.059 191 H CA -0.158 55.973 56.048 0.137 0.000 1.162 191 H CB 0.754 30.571 29.762 0.091 0.000 1.539 191 H HN 0.577 nan 8.280 nan 0.000 0.543 192 G N 0.983 109.895 108.800 0.187 0.000 3.175 192 G HA2 0.443 4.402 3.960 -0.003 0.000 0.255 192 G HA3 0.443 4.402 3.960 -0.003 0.000 0.255 192 G C -2.724 172.281 174.900 0.175 0.000 1.352 192 G CA -1.671 43.498 45.100 0.115 0.000 1.037 192 G HN -0.107 nan 8.290 nan 0.000 0.556 193 P HA 0.244 nan 4.420 nan 0.000 0.272 193 P C -0.006 177.318 177.300 0.040 0.000 1.240 193 P CA -0.079 63.070 63.100 0.080 0.000 0.791 193 P CB 0.392 32.066 31.700 -0.045 0.000 0.978 194 T N 3.073 117.603 114.554 -0.041 0.000 2.853 194 T HA 0.167 4.516 4.350 -0.003 0.000 0.298 194 T C -2.082 172.454 174.700 -0.273 0.000 0.978 194 T CA -0.449 61.492 62.100 -0.266 0.000 1.152 194 T CB -0.703 67.900 68.868 -0.441 0.000 0.914 194 T HN 0.287 nan 8.240 nan 0.000 0.539 195 P HA 0.184 nan 4.420 nan 0.000 0.276 195 P C -0.577 176.641 177.300 -0.136 0.000 1.253 195 P CA -0.364 62.660 63.100 -0.127 0.000 0.766 195 P CB 0.431 32.095 31.700 -0.060 0.000 0.845 196 V N 5.529 125.394 119.914 -0.082 0.000 2.229 196 V HA 0.094 4.213 4.120 -0.003 0.000 0.245 196 V C 0.694 176.865 176.094 0.128 0.000 1.243 196 V CA 0.388 62.706 62.300 0.030 0.000 1.176 196 V CB -1.600 30.237 31.823 0.024 0.000 1.323 196 V HN 0.587 nan 8.190 nan 0.000 0.499 197 K N 2.018 122.548 120.400 0.217 0.000 2.509 197 K HA 0.689 5.008 4.320 -0.003 0.000 0.266 197 K C -0.743 175.940 176.600 0.139 0.000 0.987 197 K CA -1.050 55.321 56.287 0.139 0.000 0.868 197 K CB 2.300 34.849 32.500 0.082 0.000 1.421 197 K HN 0.231 nan 8.250 nan 0.000 0.444 198 E N -0.021 120.216 120.200 0.062 0.000 2.392 198 E HA 0.419 4.768 4.350 -0.003 0.000 0.259 198 E C -0.011 176.596 176.600 0.012 0.000 1.108 198 E CA -0.033 56.376 56.400 0.015 0.000 0.916 198 E CB 1.085 30.788 29.700 0.004 0.000 0.989 198 E HN 0.759 nan 8.360 nan 0.000 0.432 199 G N 0.305 109.091 108.800 -0.023 0.000 2.356 199 G HA2 0.224 4.182 3.960 -0.003 0.000 0.294 199 G HA3 0.224 4.182 3.960 -0.003 0.000 0.294 199 G C -0.914 173.962 174.900 -0.040 0.000 1.423 199 G CA -0.606 44.485 45.100 -0.015 0.000 0.806 199 G HN 0.499 nan 8.290 nan 0.000 0.527 200 S N -0.341 115.341 115.700 -0.029 0.000 2.585 200 S HA 0.477 4.945 4.470 -0.003 0.000 0.273 200 S C 0.341 174.915 174.600 -0.042 0.000 1.339 200 S CA -0.364 57.815 58.200 -0.036 0.000 1.028 200 S CB 1.556 64.739 63.200 -0.028 0.000 0.906 200 S HN 0.775 nan 8.310 nan 0.000 0.528 201 K N 0.754 121.126 120.400 -0.045 0.000 2.326 201 K HA 0.011 4.329 4.320 -0.003 0.000 0.275 201 K C -0.378 176.212 176.600 -0.017 0.000 1.018 201 K CA -0.374 55.888 56.287 -0.042 0.000 0.962 201 K CB 0.366 32.844 32.500 -0.038 0.000 0.953 201 K HN 0.734 nan 8.250 nan 0.000 0.475 202 D N 5.420 125.823 120.400 0.005 0.000 2.371 202 D HA 0.030 4.669 4.640 -0.003 0.000 0.256 202 D C -1.444 174.884 176.300 0.046 0.000 1.193 202 D CA -1.836 52.181 54.000 0.028 0.000 0.881 202 D CB 1.353 42.188 40.800 0.060 0.000 1.143 202 D HN 0.371 nan 8.370 nan 0.000 0.473 203 P HA -0.136 nan 4.420 nan 0.000 0.221 203 P C 0.856 178.338 177.300 0.304 0.000 1.145 203 P CA 0.811 63.954 63.100 0.072 0.000 0.795 203 P CB 0.291 31.896 31.700 -0.159 0.000 0.775 204 R N -0.612 120.055 120.500 0.277 0.000 2.307 204 R HA 0.202 4.540 4.340 -0.003 0.000 0.199 204 R C 1.542 177.976 176.300 0.225 0.000 1.000 204 R CA 0.624 56.912 56.100 0.313 0.000 1.023 204 R CB 0.009 30.375 30.300 0.109 0.000 0.908 204 R HN 0.281 nan 8.270 nan 0.000 0.473 205 G N -2.116 106.756 108.800 0.121 0.000 3.039 205 G HA2 0.398 4.356 3.960 -0.003 0.000 0.202 205 G HA3 0.398 4.356 3.960 -0.003 0.000 0.202 205 G C -0.059 174.807 174.900 -0.056 0.000 1.151 205 G CA -0.095 45.009 45.100 0.006 0.000 0.836 205 G HN 0.045 nan 8.290 nan 0.000 0.598 206 G N -0.499 108.256 108.800 -0.076 0.000 2.160 206 G HA2 -0.243 3.716 3.960 -0.003 0.000 0.251 206 G HA3 -0.243 3.716 3.960 -0.003 0.000 0.251 206 G C 1.205 176.039 174.900 -0.111 0.000 1.008 206 G CA 0.725 45.788 45.100 -0.061 0.000 0.724 206 G HN 0.708 nan 8.290 nan 0.000 0.514 207 I N -1.229 119.173 120.570 -0.280 0.000 2.194 207 I HA -0.120 4.048 4.170 -0.003 0.000 0.246 207 I C 1.880 177.716 176.117 -0.469 0.000 1.093 207 I CA 1.534 62.559 61.300 -0.459 0.000 1.355 207 I CB -0.217 37.283 38.000 -0.832 0.000 1.046 207 I HN 0.264 nan 8.210 nan 0.000 0.413 208 F N 0.709 120.655 119.950 -0.007 0.000 2.750 208 F HA 0.067 4.593 4.527 -0.003 0.000 0.297 208 F C 1.348 177.213 175.800 0.109 0.000 1.138 208 F CA -0.529 57.420 58.000 -0.084 0.000 1.346 208 F CB -0.225 38.739 39.000 -0.061 0.000 0.965 208 F HN 0.127 nan 8.300 nan 0.000 0.514 209 D N 0.209 120.723 120.400 0.191 0.000 2.363 209 D HA -0.077 4.562 4.640 -0.003 0.000 0.226 209 D C 1.792 178.143 176.300 0.086 0.000 1.020 209 D CA 0.657 54.729 54.000 0.120 0.000 0.892 209 D CB -0.122 40.688 40.800 0.017 0.000 0.900 209 D HN 0.227 nan 8.370 nan 0.000 0.531 210 A N -0.087 122.815 122.820 0.137 0.000 2.119 210 A HA 0.121 4.440 4.320 -0.003 0.000 0.217 210 A C 2.111 179.726 177.584 0.050 0.000 1.153 210 A CA 0.868 52.883 52.037 -0.036 0.000 0.692 210 A CB -0.017 18.648 19.000 -0.558 0.000 0.799 210 A HN 0.227 nan 8.150 nan 0.000 0.458 211 V N -2.457 117.530 119.914 0.121 0.000 2.948 211 V HA 0.198 4.317 4.120 -0.003 0.000 0.234 211 V C 0.059 175.914 176.094 -0.398 0.000 1.205 211 V CA 0.223 62.430 62.300 -0.154 0.000 1.234 211 V CB -0.235 31.428 31.823 -0.267 0.000 1.020 211 V HN 0.413 nan 8.190 nan 0.000 0.491 212 F N 2.909 122.836 119.950 -0.037 0.000 2.451 212 F HA 0.381 4.907 4.527 -0.003 0.000 0.356 212 F C 1.163 176.939 175.800 -0.039 0.000 1.178 212 F CA -0.458 57.511 58.000 -0.051 0.000 1.210 212 F CB 0.021 38.979 39.000 -0.069 0.000 1.504 212 F HN 0.122 nan 8.300 nan 0.000 0.598 213 T N 0.150 114.722 114.554 0.031 0.000 2.754 213 T HA 0.483 4.831 4.350 -0.003 0.000 0.286 213 T C 0.304 174.942 174.700 -0.104 0.000 0.997 213 T CA -0.967 61.112 62.100 -0.036 0.000 0.982 213 T CB 0.900 69.746 68.868 -0.037 0.000 1.027 213 T HN 0.457 nan 8.240 nan 0.000 0.529 214 R N -0.253 120.110 120.500 -0.227 0.000 2.407 214 R HA 0.539 4.878 4.340 -0.003 0.000 0.303 214 R C 1.216 177.473 176.300 -0.071 0.000 0.981 214 R CA 0.003 55.842 56.100 -0.435 0.000 0.905 214 R CB 1.287 31.192 30.300 -0.658 0.000 1.099 214 R HN 1.111 nan 8.270 nan 0.000 0.459 215 G N 1.505 110.395 108.800 0.150 0.000 2.213 215 G HA2 -0.244 3.715 3.960 -0.003 0.000 0.236 215 G HA3 -0.244 3.715 3.960 -0.003 0.000 0.236 215 G C -0.267 174.700 174.900 0.112 0.000 0.991 215 G CA 0.083 45.267 45.100 0.139 0.000 0.629 215 G HN 0.601 nan 8.290 nan 0.000 0.517 216 D N 0.578 121.044 120.400 0.110 0.000 2.373 216 D HA 0.526 5.165 4.640 -0.003 0.000 0.227 216 D C 1.389 177.757 176.300 0.113 0.000 1.091 216 D CA -0.514 53.537 54.000 0.086 0.000 0.840 216 D CB 1.384 42.217 40.800 0.055 0.000 1.060 216 D HN 0.136 nan 8.370 nan 0.000 0.502 217 Q N 2.286 122.140 119.800 0.090 0.000 2.181 217 Q HA -0.180 4.158 4.340 -0.003 0.000 0.205 217 Q C 1.717 177.772 176.000 0.092 0.000 0.980 217 Q CA 2.000 57.854 55.803 0.084 0.000 0.862 217 Q CB -0.097 28.675 28.738 0.057 0.000 0.905 217 Q HN 0.498 nan 8.270 nan 0.000 0.429 218 S N -1.134 114.615 115.700 0.082 0.000 2.474 218 S HA -0.053 4.415 4.470 -0.003 0.000 0.235 218 S C 1.283 175.955 174.600 0.119 0.000 0.997 218 S CA 0.681 58.932 58.200 0.085 0.000 0.949 218 S CB -0.007 63.229 63.200 0.059 0.000 0.766 218 S HN 0.170 nan 8.310 nan 0.000 0.517 219 K N 0.530 121.015 120.400 0.141 0.000 2.358 219 K HA 0.385 4.704 4.320 -0.003 0.000 0.197 219 K C -0.150 176.627 176.600 0.294 0.000 1.025 219 K CA -0.233 56.193 56.287 0.231 0.000 1.104 219 K CB -0.031 32.562 32.500 0.155 0.000 0.855 219 K HN 0.414 nan 8.250 nan 0.000 0.531 220 L N 1.571 122.920 121.223 0.210 0.000 2.281 220 L HA 0.184 4.522 4.340 -0.003 0.000 0.285 220 L C 0.645 177.591 176.870 0.127 0.000 1.074 220 L CA 0.158 55.102 54.840 0.174 0.000 0.817 220 L CB 0.440 42.563 42.059 0.108 0.000 1.168 220 L HN 0.015 nan 8.230 nan 0.000 0.434 221 L N 3.848 125.121 121.223 0.083 0.000 2.607 221 L HA 0.198 4.536 4.340 -0.003 0.000 0.228 221 L C 0.659 177.562 176.870 0.055 0.000 1.123 221 L CA 0.185 55.066 54.840 0.068 0.000 0.890 221 L CB -0.488 41.567 42.059 -0.006 0.000 1.103 221 L HN 0.778 nan 8.230 nan 0.000 0.468 222 T N -2.639 111.931 114.554 0.028 0.000 2.940 222 T HA 0.722 5.071 4.350 -0.003 0.000 0.288 222 T C -0.160 174.540 174.700 0.001 0.000 1.045 222 T CA -0.520 61.592 62.100 0.020 0.000 1.018 222 T CB 2.402 71.274 68.868 0.008 0.000 1.151 222 T HN 0.084 nan 8.240 nan 0.000 0.529 223 S N -0.080 115.612 115.700 -0.012 0.000 2.565 223 S HA 0.754 5.223 4.470 -0.003 0.000 0.269 223 S C -1.278 173.202 174.600 -0.200 0.000 1.153 223 S CA -1.324 56.805 58.200 -0.119 0.000 0.835 223 S CB 1.653 64.795 63.200 -0.097 0.000 1.122 223 S HN 1.289 nan 8.310 nan 0.000 0.462 224 R N 0.804 121.041 120.500 -0.439 0.000 2.744 224 R HA 0.732 5.070 4.340 -0.003 0.000 0.279 224 R C -1.417 174.371 176.300 -0.854 0.000 0.977 224 R CA -0.903 54.823 56.100 -0.623 0.000 0.906 224 R CB 1.299 31.300 30.300 -0.498 0.000 1.197 224 R HN 0.787 nan 8.270 nan 0.000 0.463 225 H N 0.727 119.400 119.070 -0.662 0.000 2.667 225 H HA 0.215 4.769 4.556 -0.003 0.000 0.353 225 H C -1.272 173.632 175.328 -0.708 0.000 1.072 225 H CA -0.891 54.828 56.048 -0.547 0.000 1.214 225 H CB 2.568 32.037 29.762 -0.489 0.000 1.600 225 H HN 0.653 nan 8.280 nan 0.000 0.527 226 D N 1.487 121.672 120.400 -0.359 0.000 2.210 226 D HA 0.099 4.737 4.640 -0.003 0.000 0.249 226 D C -0.049 176.174 176.300 -0.129 0.000 1.078 226 D CA -0.263 53.553 54.000 -0.307 0.000 0.875 226 D CB 0.696 41.391 40.800 -0.175 0.000 1.175 226 D HN 0.245 nan 8.370 nan 0.000 0.440 227 F N 2.080 121.969 119.950 -0.100 0.000 2.653 227 F HA 0.212 4.737 4.527 -0.003 0.000 0.288 227 F C 2.104 177.873 175.800 -0.050 0.000 1.121 227 F CA -0.085 57.873 58.000 -0.071 0.000 1.384 227 F CB -0.324 38.632 39.000 -0.073 0.000 1.115 227 F HN 0.366 nan 8.300 nan 0.000 0.599 228 K N 0.615 121.100 120.400 0.142 0.000 2.081 228 K HA -0.293 4.025 4.320 -0.003 0.000 0.222 228 K C 1.476 178.105 176.600 0.049 0.000 1.055 228 K CA 2.383 58.712 56.287 0.071 0.000 0.954 228 K CB -0.486 32.032 32.500 0.031 0.000 0.732 228 K HN 0.371 nan 8.250 nan 0.000 0.458 229 E N 0.862 121.087 120.200 0.042 0.000 2.370 229 E HA 0.014 4.362 4.350 -0.003 0.000 0.194 229 E C -0.547 176.068 176.600 0.026 0.000 1.057 229 E CA -0.141 56.274 56.400 0.025 0.000 1.011 229 E CB 0.402 30.111 29.700 0.015 0.000 1.132 229 E HN 0.018 nan 8.360 nan 0.000 0.450 230 K N 1.600 122.024 120.400 0.039 0.000 2.098 230 K HA 0.223 4.541 4.320 -0.003 0.000 0.258 230 K C 0.081 176.655 176.600 -0.042 0.000 0.973 230 K CA -0.722 55.573 56.287 0.014 0.000 0.898 230 K CB 1.226 33.757 32.500 0.053 0.000 1.057 230 K HN 0.225 nan 8.250 nan 0.000 0.447 231 N N 0.135 118.802 118.700 -0.055 0.000 2.491 231 N HA 0.080 4.818 4.740 -0.003 0.000 0.279 231 N C 0.846 176.291 175.510 -0.109 0.000 1.236 231 N CA -0.706 52.302 53.050 -0.069 0.000 0.982 231 N CB 0.099 38.559 38.487 -0.045 0.000 1.194 231 N HN 0.365 nan 8.380 nan 0.000 0.582 232 L N -0.262 120.903 121.223 -0.097 0.000 2.013 232 L HA -0.118 4.220 4.340 -0.003 0.000 0.212 232 L C 2.139 178.952 176.870 -0.093 0.000 1.073 232 L CA 1.957 56.730 54.840 -0.111 0.000 0.753 232 L CB -0.778 41.234 42.059 -0.078 0.000 0.890 232 L HN 0.839 nan 8.230 nan 0.000 0.432 233 K N -0.632 119.733 120.400 -0.059 0.000 2.057 233 K HA -0.207 4.111 4.320 -0.003 0.000 0.207 233 K C 1.940 178.514 176.600 -0.044 0.000 1.049 233 K CA 1.832 58.097 56.287 -0.036 0.000 0.931 233 K CB -0.134 32.352 32.500 -0.025 0.000 0.714 233 K HN 0.524 nan 8.250 nan 0.000 0.440 234 E N 0.504 120.669 120.200 -0.058 0.000 2.047 234 E HA -0.161 4.188 4.350 -0.003 0.000 0.191 234 E C 2.091 178.641 176.600 -0.083 0.000 0.987 234 E CA 1.375 57.746 56.400 -0.048 0.000 0.799 234 E CB -0.074 29.609 29.700 -0.029 0.000 0.752 234 E HN 0.342 nan 8.360 nan 0.000 0.449 235 I N 0.915 121.361 120.570 -0.207 0.000 2.226 235 I HA -0.253 3.915 4.170 -0.003 0.000 0.245 235 I C 2.335 178.318 176.117 -0.223 0.000 1.100 235 I CA 0.824 61.857 61.300 -0.445 0.000 1.374 235 I CB -0.165 37.375 38.000 -0.767 0.000 1.057 235 I HN 0.015 nan 8.210 nan 0.000 0.413 236 S N 0.422 116.058 115.700 -0.106 0.000 2.368 236 S HA -0.183 4.286 4.470 -0.003 0.000 0.225 236 S C 1.588 176.267 174.600 0.132 0.000 1.030 236 S CA 1.363 59.608 58.200 0.075 0.000 0.999 236 S CB -0.313 62.966 63.200 0.131 0.000 0.844 236 S HN 0.423 nan 8.310 nan 0.000 0.459 237 D N 1.202 121.616 120.400 0.024 0.000 2.117 237 D HA -0.048 4.591 4.640 -0.003 0.000 0.197 237 D C 1.889 178.178 176.300 -0.018 0.000 0.987 237 D CA 0.552 54.542 54.000 -0.016 0.000 0.829 237 D CB -0.423 40.359 40.800 -0.030 0.000 0.961 237 D HN 0.210 nan 8.370 nan 0.000 0.460 238 L N 0.640 121.859 121.223 -0.007 0.000 2.027 238 L HA -0.055 4.284 4.340 -0.003 0.000 0.206 238 L C 2.147 179.009 176.870 -0.014 0.000 1.074 238 L CA 1.260 56.082 54.840 -0.030 0.000 0.745 238 L CB -0.442 41.615 42.059 -0.003 0.000 0.898 238 L HN -0.030 nan 8.230 nan 0.000 0.433 239 I N -0.319 120.283 120.570 0.054 0.000 2.163 239 I HA -0.347 3.822 4.170 -0.003 0.000 0.243 239 I C 2.601 178.776 176.117 0.097 0.000 1.085 239 I CA 1.757 63.102 61.300 0.075 0.000 1.347 239 I CB -0.393 37.658 38.000 0.086 0.000 1.044 239 I HN 0.334 nan 8.210 nan 0.000 0.408 240 K N 1.435 121.916 120.400 0.134 0.000 2.063 240 K HA -0.276 4.042 4.320 -0.003 0.000 0.208 240 K C 2.241 178.815 176.600 -0.043 0.000 1.048 240 K CA 1.769 58.056 56.287 0.000 0.000 0.928 240 K CB -0.097 32.188 32.500 -0.359 0.000 0.713 240 K HN 0.145 nan 8.250 nan 0.000 0.442 241 K N 0.453 120.825 120.400 -0.046 0.000 2.002 241 K HA -0.174 4.145 4.320 -0.003 0.000 0.209 241 K C 1.853 178.444 176.600 -0.015 0.000 1.048 241 K CA 1.740 58.005 56.287 -0.038 0.000 0.930 241 K CB 0.003 32.476 32.500 -0.045 0.000 0.714 241 K HN 0.134 nan 8.250 nan 0.000 0.438 242 E N 0.992 121.176 120.200 -0.026 0.000 2.085 242 E HA -0.196 4.152 4.350 -0.003 0.000 0.194 242 E C 2.209 178.816 176.600 0.013 0.000 0.994 242 E CA 1.065 57.455 56.400 -0.017 0.000 0.801 242 E CB -0.271 29.395 29.700 -0.058 0.000 0.743 242 E HN 0.395 nan 8.360 nan 0.000 0.453 243 L N 0.674 121.909 121.223 0.020 0.000 2.017 243 L HA -0.152 4.186 4.340 -0.003 0.000 0.208 243 L C 2.559 179.476 176.870 0.079 0.000 1.073 243 L CA 1.508 56.378 54.840 0.049 0.000 0.745 243 L CB -0.681 41.415 42.059 0.063 0.000 0.894 243 L HN 0.108 nan 8.230 nan 0.000 0.432 244 T N -0.777 113.809 114.554 0.053 0.000 2.833 244 T HA -0.188 4.160 4.350 -0.003 0.000 0.269 244 T C 1.456 176.202 174.700 0.076 0.000 1.054 244 T CA 1.168 63.302 62.100 0.056 0.000 1.135 244 T CB -0.210 68.665 68.868 0.012 0.000 0.869 244 T HN 0.396 nan 8.240 nan 0.000 0.466 245 E N 0.281 120.523 120.200 0.071 0.000 2.512 245 E HA 0.226 4.575 4.350 -0.003 0.000 0.195 245 E C 1.355 178.038 176.600 0.138 0.000 1.083 245 E CA 0.112 56.566 56.400 0.091 0.000 0.873 245 E CB -0.084 29.661 29.700 0.074 0.000 0.897 245 E HN 0.533 nan 8.360 nan 0.000 0.514 246 G N 1.924 110.823 108.800 0.166 0.000 2.137 246 G HA2 -0.297 3.662 3.960 -0.003 0.000 0.237 246 G HA3 -0.297 3.662 3.960 -0.003 0.000 0.237 246 G C -0.030 175.068 174.900 0.330 0.000 1.002 246 G CA 0.167 45.422 45.100 0.258 0.000 0.702 246 G HN 0.174 nan 8.290 nan 0.000 0.515 247 K N 0.017 120.521 120.400 0.173 0.000 2.095 247 K HA 0.784 5.102 4.320 -0.003 0.000 0.252 247 K C 0.507 176.956 176.600 -0.252 0.000 0.977 247 K CA -0.058 56.270 56.287 0.069 0.000 0.900 247 K CB 1.637 34.169 32.500 0.053 0.000 1.060 247 K HN 0.499 nan 8.250 nan 0.000 0.449 248 A N 1.821 124.274 122.820 -0.611 0.000 2.306 248 A HA 0.575 4.893 4.320 -0.003 0.000 0.314 248 A C -1.128 176.203 177.584 -0.422 0.000 1.164 248 A CA -0.549 50.989 52.037 -0.831 0.000 0.822 248 A CB 0.219 18.461 19.000 -1.263 0.000 1.130 248 A HN 0.409 nan 8.150 nan 0.000 0.496 249 L N 1.288 122.259 121.223 -0.420 0.000 2.346 249 L HA 0.714 5.053 4.340 -0.003 0.000 0.274 249 L C 0.645 177.328 176.870 -0.312 0.000 1.007 249 L CA 0.053 54.722 54.840 -0.284 0.000 0.818 249 L CB 1.975 43.907 42.059 -0.211 0.000 1.284 249 L HN 0.829 nan 8.230 nan 0.000 0.424 250 G N 1.894 110.610 108.800 -0.140 0.000 2.495 250 G HA2 0.671 4.630 3.960 -0.003 0.000 0.318 250 G HA3 0.671 4.630 3.960 -0.003 0.000 0.318 250 G C -2.002 172.934 174.900 0.061 0.000 1.257 250 G CA -0.404 44.648 45.100 -0.081 0.000 0.962 250 G HN 0.458 nan 8.290 nan 0.000 0.483 251 L N 1.933 123.181 121.223 0.042 0.000 2.385 251 L HA 0.738 5.077 4.340 -0.003 0.000 0.273 251 L C 0.193 177.144 176.870 0.134 0.000 0.990 251 L CA -0.534 54.367 54.840 0.102 0.000 0.821 251 L CB 2.250 44.371 42.059 0.103 0.000 1.279 251 L HN 0.617 nan 8.230 nan 0.000 0.412 252 S N 3.351 119.137 115.700 0.143 0.000 2.549 252 S HA 0.819 5.287 4.470 -0.003 0.000 0.297 252 S C -0.646 174.039 174.600 0.142 0.000 1.115 252 S CA -0.583 57.665 58.200 0.080 0.000 1.059 252 S CB 1.223 64.480 63.200 0.094 0.000 1.046 252 S HN 0.887 nan 8.310 nan 0.000 0.506 253 H N -0.906 118.229 119.070 0.109 0.000 2.990 253 H HA 0.543 5.097 4.556 -0.003 0.000 0.343 253 H C -0.652 174.766 175.328 0.150 0.000 1.270 253 H CA -0.754 55.370 56.048 0.127 0.000 1.118 253 H CB 0.638 30.484 29.762 0.141 0.000 1.861 253 H HN 0.753 nan 8.280 nan 0.000 0.544 254 T N -0.830 113.914 114.554 0.317 0.000 2.898 254 T HA 0.337 4.685 4.350 -0.003 0.000 0.301 254 T C -0.549 174.409 174.700 0.431 0.000 1.049 254 T CA 0.008 62.267 62.100 0.264 0.000 1.095 254 T CB 0.833 69.812 68.868 0.187 0.000 0.976 254 T HN 0.504 nan 8.240 nan 0.000 0.539 260 I N 2.084 122.722 120.570 0.113 0.000 6.572 260 I HA -0.333 3.835 4.170 -0.003 0.000 0.126 260 I C -0.244 175.962 176.117 0.148 0.000 1.771 260 I CA 1.042 62.422 61.300 0.133 0.000 2.241 260 I CB -1.281 36.772 38.000 0.089 0.000 3.401 260 I HN 0.277 nan 8.210 nan 0.000 0.227 261 N N 0.930 119.728 118.700 0.163 0.000 2.446 261 N HA 0.491 5.230 4.740 -0.003 0.000 0.272 261 N C -1.325 174.210 175.510 0.041 0.000 1.127 261 N CA -0.587 52.527 53.050 0.107 0.000 0.896 261 N CB 2.100 40.668 38.487 0.135 0.000 1.658 261 N HN 0.287 nan 8.380 nan 0.000 0.483 262 H N 0.942 119.814 119.070 -0.330 0.000 3.038 262 H HA 0.531 5.085 4.556 -0.003 0.000 0.362 262 H C -1.726 173.294 175.328 -0.513 0.000 1.167 262 H CA -0.305 55.392 56.048 -0.586 0.000 1.197 262 H CB 1.509 30.495 29.762 -1.293 0.000 1.840 262 H HN 0.132 nan 8.280 nan 0.000 0.540 263 V N 6.247 125.686 119.914 -0.792 0.000 2.555 263 V HA 0.505 4.624 4.120 -0.003 0.000 0.302 263 V C 0.109 175.906 176.094 -0.495 0.000 1.038 263 V CA -0.595 61.424 62.300 -0.468 0.000 0.887 263 V CB 1.297 32.935 31.823 -0.308 0.000 0.991 263 V HN 0.742 nan 8.190 nan 0.000 0.434 264 I N 0.489 120.933 120.570 -0.210 0.000 3.174 264 I HA 0.669 4.837 4.170 -0.003 0.000 0.313 264 I C -0.734 175.288 176.117 -0.157 0.000 1.155 264 I CA -0.972 60.253 61.300 -0.124 0.000 0.977 264 I CB 2.541 40.573 38.000 0.054 0.000 1.248 264 I HN 0.398 nan 8.210 nan 0.000 0.453 265 N N 2.661 121.240 118.700 -0.200 0.000 2.455 265 N HA 0.405 5.144 4.740 -0.003 0.000 0.280 265 N C -1.308 173.867 175.510 -0.558 0.000 1.055 265 N CA -0.370 52.396 53.050 -0.474 0.000 0.961 265 N CB 2.554 40.676 38.487 -0.609 0.000 1.121 265 N HN 0.549 nan 8.380 nan 0.000 0.476 266 L N 3.331 124.200 121.223 -0.591 0.000 2.283 266 L HA 0.321 4.659 4.340 -0.003 0.000 0.281 266 L C 0.014 176.606 176.870 -0.464 0.000 1.033 266 L CA -0.644 53.955 54.840 -0.403 0.000 0.848 266 L CB 0.467 42.386 42.059 -0.234 0.000 1.226 266 L HN 0.671 nan 8.230 nan 0.000 0.429 267 W N 3.658 124.914 121.300 -0.073 0.000 2.576 267 W HA 0.277 4.935 4.660 -0.002 0.000 0.275 267 W C 1.175 177.561 176.519 -0.222 0.000 1.241 267 W CA 0.278 57.605 57.345 -0.031 0.000 1.328 267 W CB 0.342 29.878 29.460 0.126 0.000 1.092 267 W HN 0.555 nan 8.180 nan 0.000 0.586 268 G N -0.908 107.661 108.800 -0.385 0.000 2.684 268 G HA2 0.694 4.652 3.960 -0.003 0.000 0.290 268 G HA3 0.694 4.652 3.960 -0.003 0.000 0.290 268 G C -2.001 172.573 174.900 -0.544 0.000 1.425 268 G CA -0.325 44.172 45.100 -1.005 0.000 0.822 268 G HN 0.139 nan 8.290 nan 0.000 0.482 269 A N 0.242 122.768 122.820 -0.490 0.000 2.574 269 A HA 0.741 5.059 4.320 -0.003 0.000 0.297 269 A C -1.929 175.452 177.584 -0.338 0.000 1.062 269 A CA -0.671 51.126 52.037 -0.400 0.000 0.686 269 A CB 2.001 20.704 19.000 -0.495 0.000 1.285 269 A HN 0.458 nan 8.150 nan 0.000 0.403 270 D N 0.725 120.875 120.400 -0.417 0.000 2.256 270 D HA 0.709 5.348 4.640 -0.003 0.000 0.246 270 D C -1.180 174.830 176.300 -0.483 0.000 1.042 270 D CA 0.434 54.304 54.000 -0.217 0.000 0.841 270 D CB 1.260 42.011 40.800 -0.082 0.000 1.223 270 D HN 0.259 nan 8.370 nan 0.000 0.470 271 F N 0.791 120.722 119.950 -0.031 0.000 2.546 271 F HA 0.239 4.764 4.527 -0.003 0.000 0.320 271 F C 0.774 176.560 175.800 -0.023 0.000 1.076 271 F CA -1.111 56.867 58.000 -0.036 0.000 0.928 271 F CB 1.232 40.211 39.000 -0.035 0.000 1.189 271 F HN 0.127 nan 8.300 nan 0.000 0.465 272 D N -0.861 119.623 120.400 0.142 0.000 2.478 272 D HA 0.174 4.813 4.640 -0.003 0.000 0.269 272 D C 1.171 177.519 176.300 0.080 0.000 1.232 272 D CA -0.219 53.828 54.000 0.079 0.000 1.059 272 D CB 0.110 40.933 40.800 0.038 0.000 1.104 272 D HN 0.424 nan 8.370 nan 0.000 0.566 273 S N -0.754 114.974 115.700 0.047 0.000 2.440 273 S HA -0.213 4.256 4.470 -0.003 0.000 0.238 273 S C 1.021 175.637 174.600 0.026 0.000 1.010 273 S CA 0.765 58.985 58.200 0.033 0.000 0.972 273 S CB -0.614 62.598 63.200 0.021 0.000 0.774 273 S HN 0.506 nan 8.310 nan 0.000 0.501 274 N N 1.211 119.928 118.700 0.029 0.000 2.336 274 N HA 0.214 4.952 4.740 -0.003 0.000 0.189 274 N C 1.250 176.775 175.510 0.026 0.000 1.113 274 N CA 0.751 53.812 53.050 0.019 0.000 0.858 274 N CB 0.457 38.952 38.487 0.013 0.000 0.970 274 N HN 0.683 nan 8.380 nan 0.000 0.471 275 G N 0.756 109.590 108.800 0.057 0.000 2.157 275 G HA2 -0.234 3.724 3.960 -0.003 0.000 0.248 275 G HA3 -0.234 3.724 3.960 -0.003 0.000 0.248 275 G C -0.177 174.837 174.900 0.190 0.000 0.979 275 G CA -0.407 44.734 45.100 0.069 0.000 0.650 275 G HN 0.252 nan 8.290 nan 0.000 0.529 276 N N 0.396 119.183 118.700 0.145 0.000 2.479 276 N HA 0.482 5.221 4.740 -0.003 0.000 0.285 276 N C 0.802 176.352 175.510 0.066 0.000 1.075 276 N CA -0.406 52.706 53.050 0.103 0.000 0.967 276 N CB 1.183 39.685 38.487 0.024 0.000 1.137 276 N HN 0.286 nan 8.380 nan 0.000 0.472 277 L N 2.340 123.534 121.223 -0.049 0.000 2.525 277 L HA -0.053 4.285 4.340 -0.003 0.000 0.278 277 L C 1.620 178.363 176.870 -0.212 0.000 1.218 277 L CA 0.454 55.110 54.840 -0.306 0.000 0.878 277 L CB 0.502 42.357 42.059 -0.339 0.000 1.127 277 L HN 0.363 nan 8.230 nan 0.000 0.492 278 K N 2.181 122.426 120.400 -0.258 0.000 2.436 278 K HA 0.449 4.767 4.320 -0.003 0.000 0.198 278 K C -0.135 176.334 176.600 -0.219 0.000 1.174 278 K CA 0.398 56.587 56.287 -0.162 0.000 0.951 278 K CB 1.183 33.613 32.500 -0.117 0.000 1.040 278 K HN 0.651 nan 8.250 nan 0.000 0.536 279 A N 1.112 123.724 122.820 -0.346 0.000 2.597 279 A HA 0.673 4.992 4.320 -0.003 0.000 0.292 279 A C -1.380 175.879 177.584 -0.542 0.000 1.057 279 A CA -0.873 50.894 52.037 -0.449 0.000 0.674 279 A CB 0.955 19.604 19.000 -0.585 0.000 1.278 279 A HN 0.147 nan 8.150 nan 0.000 0.416 280 I N -2.255 117.970 120.570 -0.576 0.000 2.828 280 I HA 0.823 4.992 4.170 -0.003 0.000 0.302 280 I C -1.692 173.982 176.117 -0.739 0.000 1.101 280 I CA -1.033 59.941 61.300 -0.543 0.000 1.031 280 I CB 2.117 39.938 38.000 -0.298 0.000 1.231 280 I HN 0.576 nan 8.210 nan 0.000 0.427 281 Y N 4.168 124.309 120.300 -0.264 0.000 2.335 281 Y HA 0.702 5.251 4.550 -0.002 0.000 0.338 281 Y C 0.149 176.004 175.900 -0.074 0.000 0.977 281 Y CA -0.750 57.274 58.100 -0.127 0.000 1.114 281 Y CB 1.993 40.408 38.460 -0.075 0.000 1.182 281 Y HN 0.573 nan 8.280 nan 0.000 0.463 282 V N -0.751 119.179 119.914 0.028 0.000 3.160 282 V HA 0.923 5.042 4.120 -0.003 0.000 0.310 282 V C -0.586 175.615 176.094 0.178 0.000 1.181 282 V CA -1.004 61.312 62.300 0.028 0.000 1.047 282 V CB 1.913 33.582 31.823 -0.257 0.000 1.068 282 V HN 0.711 nan 8.190 nan 0.000 0.441 283 T N -0.661 114.066 114.554 0.289 0.000 2.887 283 T HA 0.729 5.078 4.350 -0.003 0.000 0.288 283 T C -1.242 173.567 174.700 0.182 0.000 1.021 283 T CA -0.331 61.968 62.100 0.333 0.000 1.000 283 T CB 1.813 71.036 68.868 0.591 0.000 1.034 283 T HN 1.051 nan 8.240 nan 0.000 0.467 284 D N 0.697 121.200 120.400 0.171 0.000 2.757 284 D HA 0.305 4.944 4.640 -0.003 0.000 0.249 284 D C 1.234 177.630 176.300 0.160 0.000 1.168 284 D CA -0.581 53.526 54.000 0.179 0.000 0.870 284 D CB 2.282 43.243 40.800 0.268 0.000 1.411 284 D HN 0.541 nan 8.370 nan 0.000 0.525 285 S N 2.449 118.201 115.700 0.086 0.000 2.469 285 S HA -0.142 4.327 4.470 -0.003 0.000 0.238 285 S C 0.938 175.617 174.600 0.130 0.000 0.998 285 S CA 0.789 59.002 58.200 0.021 0.000 0.957 285 S CB 0.078 63.198 63.200 -0.134 0.000 0.764 285 S HN 0.391 nan 8.310 nan 0.000 0.514 286 D N 1.656 122.228 120.400 0.286 0.000 2.289 286 D HA 0.185 4.823 4.640 -0.003 0.000 0.207 286 D C 0.460 176.971 176.300 0.352 0.000 0.966 286 D CA 0.372 54.622 54.000 0.417 0.000 0.868 286 D CB -0.117 40.962 40.800 0.467 0.000 0.943 286 D HN 0.334 nan 8.370 nan 0.000 0.514 287 S N 1.175 117.032 115.700 0.262 0.000 2.576 287 S HA 0.124 4.592 4.470 -0.003 0.000 0.276 287 S C 0.377 175.079 174.600 0.169 0.000 1.339 287 S CA -0.673 57.647 58.200 0.200 0.000 1.039 287 S CB 0.510 63.816 63.200 0.176 0.000 0.902 287 S HN 0.129 nan 8.310 nan 0.000 0.516 288 N N 1.497 120.275 118.700 0.130 0.000 2.395 288 N HA 0.106 4.845 4.740 -0.003 0.000 0.246 288 N C 1.108 176.677 175.510 0.098 0.000 1.246 288 N CA 0.189 53.306 53.050 0.110 0.000 0.879 288 N CB 0.286 38.818 38.487 0.076 0.000 1.098 288 N HN 0.704 nan 8.380 nan 0.000 0.444 289 A N 1.383 124.258 122.820 0.092 0.000 2.076 289 A HA -0.184 4.134 4.320 -0.003 0.000 0.220 289 A C 1.975 179.616 177.584 0.095 0.000 1.160 289 A CA 1.938 54.020 52.037 0.075 0.000 0.653 289 A CB -0.672 18.365 19.000 0.062 0.000 0.801 289 A HN 0.716 nan 8.150 nan 0.000 0.455 290 S N -0.643 115.112 115.700 0.092 0.000 2.481 290 S HA -0.016 4.453 4.470 -0.003 0.000 0.231 290 S C 1.646 176.325 174.600 0.130 0.000 0.996 290 S CA 0.862 59.125 58.200 0.105 0.000 0.942 290 S CB -0.369 62.881 63.200 0.082 0.000 0.768 290 S HN 0.343 nan 8.310 nan 0.000 0.520 291 I N 2.091 122.715 120.570 0.089 0.000 2.206 291 I HA 0.188 4.356 4.170 -0.003 0.000 0.239 291 I C 2.121 178.398 176.117 0.267 0.000 1.078 291 I CA 1.489 62.816 61.300 0.044 0.000 1.367 291 I CB -2.310 35.668 38.000 -0.037 0.000 1.078 291 I HN 0.567 nan 8.210 nan 0.000 0.413 292 G N 1.097 110.051 108.800 0.257 0.000 2.498 292 G HA2 -0.337 3.622 3.960 -0.003 0.000 0.245 292 G HA3 -0.337 3.622 3.960 -0.003 0.000 0.245 292 G C 0.098 175.189 174.900 0.319 0.000 1.204 292 G CA 0.151 45.484 45.100 0.388 0.000 0.933 292 G HN 0.337 nan 8.290 nan 0.000 0.574 293 M N 1.373 121.075 119.600 0.170 0.000 2.246 293 M HA 0.529 5.008 4.480 -0.003 0.000 0.350 293 M C 0.247 176.654 176.300 0.179 0.000 1.406 293 M CA 0.621 55.900 55.300 -0.037 0.000 1.089 293 M CB 0.242 32.525 32.600 -0.528 0.000 1.782 293 M HN 0.429 nan 8.290 nan 0.000 0.457 294 K N 4.389 124.909 120.400 0.201 0.000 2.207 294 K HA 0.384 4.702 4.320 -0.003 0.000 0.255 294 K C -1.104 175.597 176.600 0.167 0.000 0.941 294 K CA -0.932 55.492 56.287 0.228 0.000 0.825 294 K CB 1.895 34.432 32.500 0.063 0.000 1.119 294 K HN 0.564 nan 8.250 nan 0.000 0.430 295 K N 2.783 123.348 120.400 0.276 0.000 2.211 295 K HA 0.214 4.533 4.320 -0.003 0.000 0.275 295 K C -1.301 175.328 176.600 0.048 0.000 1.024 295 K CA -0.464 55.795 56.287 -0.046 0.000 0.887 295 K CB 0.562 33.076 32.500 0.025 0.000 1.084 295 K HN 0.379 nan 8.250 nan 0.000 0.463 296 Y N 3.302 123.417 120.300 -0.309 0.000 2.393 296 Y HA 0.340 4.889 4.550 -0.002 0.000 0.341 296 Y C -0.249 175.474 175.900 -0.294 0.000 0.988 296 Y CA -1.587 56.404 58.100 -0.181 0.000 1.078 296 Y CB 0.914 39.299 38.460 -0.126 0.000 1.203 296 Y HN 0.452 nan 8.280 nan 0.000 0.453 297 F N 1.440 121.368 119.950 -0.037 0.000 2.382 297 F HA 0.481 5.006 4.527 -0.002 0.000 0.331 297 F C 0.166 175.892 175.800 -0.123 0.000 1.121 297 F CA -0.404 57.530 58.000 -0.110 0.000 1.183 297 F CB 0.739 39.675 39.000 -0.107 0.000 1.207 297 F HN -0.021 nan 8.300 nan 0.000 0.555 298 V N 1.217 121.154 119.914 0.038 0.000 2.540 298 V HA 0.907 5.026 4.120 -0.003 0.000 0.302 298 V C -0.013 176.062 176.094 -0.031 0.000 1.035 298 V CA -0.591 61.683 62.300 -0.043 0.000 0.873 298 V CB 1.405 33.151 31.823 -0.128 0.000 0.992 298 V HN 0.961 nan 8.190 nan 0.000 0.428 299 G N 2.369 111.140 108.800 -0.048 0.000 2.579 299 G HA2 0.512 4.471 3.960 -0.003 0.000 0.292 299 G HA3 0.512 4.471 3.960 -0.003 0.000 0.292 299 G C -1.585 173.281 174.900 -0.058 0.000 1.484 299 G CA -0.589 44.481 45.100 -0.049 0.000 0.813 299 G HN 0.489 nan 8.290 nan 0.000 0.515 300 V N 2.165 122.046 119.914 -0.055 0.000 2.508 300 V HA 0.249 4.368 4.120 -0.003 0.000 0.281 300 V C 0.578 176.643 176.094 -0.048 0.000 1.041 300 V CA -0.637 61.632 62.300 -0.052 0.000 1.016 300 V CB 0.532 32.327 31.823 -0.047 0.000 0.984 300 V HN 0.903 nan 8.190 nan 0.000 0.478 301 N N 3.426 122.099 118.700 -0.045 0.000 2.448 301 N HA 0.143 4.881 4.740 -0.003 0.000 0.274 301 N C 1.254 176.741 175.510 -0.038 0.000 1.239 301 N CA -0.164 52.859 53.050 -0.045 0.000 0.982 301 N CB 0.338 38.798 38.487 -0.044 0.000 1.199 301 N HN 0.492 nan 8.380 nan 0.000 0.576 302 S N -2.480 113.198 115.700 -0.037 0.000 2.465 302 S HA -0.093 4.376 4.470 -0.003 0.000 0.241 302 S C 1.388 175.973 174.600 -0.025 0.000 1.000 302 S CA 0.577 58.758 58.200 -0.031 0.000 0.964 302 S CB -0.814 62.367 63.200 -0.032 0.000 0.763 302 S HN 0.790 nan 8.310 nan 0.000 0.512 303 A N 0.536 123.342 122.820 -0.024 0.000 2.307 303 A HA 0.616 4.935 4.320 -0.003 0.000 0.218 303 A C 1.599 179.172 177.584 -0.017 0.000 1.228 303 A CA 0.263 52.290 52.037 -0.018 0.000 0.857 303 A CB -0.993 17.999 19.000 -0.013 0.000 0.897 303 A HN 1.461 nan 8.150 nan 0.000 0.495 304 G N -0.196 108.590 108.800 -0.022 0.000 2.160 304 G HA2 -0.220 3.738 3.960 -0.003 0.000 0.251 304 G HA3 -0.220 3.738 3.960 -0.003 0.000 0.251 304 G C -0.092 174.794 174.900 -0.024 0.000 1.008 304 G CA 0.478 45.564 45.100 -0.023 0.000 0.724 304 G HN 0.407 nan 8.290 nan 0.000 0.514 305 K N 0.120 120.506 120.400 -0.025 0.000 2.207 305 K HA 0.610 4.929 4.320 -0.003 0.000 0.255 305 K C 0.303 176.879 176.600 -0.039 0.000 0.941 305 K CA -0.956 55.317 56.287 -0.025 0.000 0.825 305 K CB 2.424 34.919 32.500 -0.009 0.000 1.119 305 K HN 0.076 nan 8.250 nan 0.000 0.430 306 V N 2.206 122.087 119.914 -0.055 0.000 2.479 306 V HA 0.261 4.380 4.120 -0.003 0.000 0.281 306 V C 0.368 176.426 176.094 -0.061 0.000 1.031 306 V CA -0.051 62.200 62.300 -0.081 0.000 1.038 306 V CB 0.449 32.187 31.823 -0.141 0.000 0.981 306 V HN 0.872 nan 8.190 nan 0.000 0.478 307 A N 6.607 129.390 122.820 -0.061 0.000 2.479 307 A HA 0.979 5.298 4.320 -0.003 0.000 0.296 307 A C -0.701 176.839 177.584 -0.074 0.000 1.121 307 A CA -0.767 51.237 52.037 -0.055 0.000 0.743 307 A CB 1.728 20.697 19.000 -0.051 0.000 1.323 307 A HN 0.917 nan 8.150 nan 0.000 0.415 308 I N -1.761 118.745 120.570 -0.106 0.000 2.785 308 I HA 0.903 5.072 4.170 -0.003 0.000 0.302 308 I C -0.479 175.455 176.117 -0.306 0.000 1.069 308 I CA -0.648 60.564 61.300 -0.146 0.000 1.045 308 I CB 2.150 40.102 38.000 -0.080 0.000 1.236 308 I HN 0.657 nan 8.210 nan 0.000 0.429 309 S N 2.598 118.085 115.700 -0.355 0.000 2.552 309 S HA 0.643 5.111 4.470 -0.003 0.000 0.272 309 S C 0.292 174.720 174.600 -0.288 0.000 1.150 309 S CA 0.034 57.975 58.200 -0.431 0.000 0.849 309 S CB 1.724 64.801 63.200 -0.205 0.000 1.113 309 S HN 1.076 nan 8.310 nan 0.000 0.458 310 A N 2.223 124.893 122.820 -0.250 0.000 2.172 310 A HA 0.274 4.592 4.320 -0.003 0.000 0.216 310 A C 0.616 178.383 177.584 0.305 0.000 1.154 310 A CA 1.024 53.146 52.037 0.142 0.000 0.701 310 A CB -0.299 18.802 19.000 0.169 0.000 0.789 310 A HN 0.649 nan 8.150 nan 0.000 0.465 311 K N -0.533 119.937 120.400 0.116 0.000 2.400 311 K HA 0.413 4.732 4.320 -0.003 0.000 0.246 311 K C -0.356 175.907 176.600 -0.561 0.000 0.995 311 K CA -0.766 55.450 56.287 -0.119 0.000 0.840 311 K CB 1.517 33.939 32.500 -0.130 0.000 1.293 311 K HN 0.266 nan 8.250 nan 0.000 0.445 312 E N 1.710 121.181 120.200 -1.215 0.000 2.534 312 E HA -0.095 4.254 4.350 -0.003 0.000 0.264 312 E C -0.400 175.931 176.600 -0.448 0.000 0.981 312 E CA -0.089 55.647 56.400 -1.106 0.000 0.948 312 E CB 0.452 29.649 29.700 -0.838 0.000 0.934 312 E HN 0.260 nan 8.360 nan 0.000 0.459 313 I N 5.502 125.903 120.570 -0.282 0.000 2.452 313 I HA 0.076 4.244 4.170 -0.003 0.000 0.287 313 I C 0.479 176.509 176.117 -0.144 0.000 1.079 313 I CA 0.622 61.825 61.300 -0.161 0.000 1.387 313 I CB -0.116 37.825 38.000 -0.098 0.000 1.404 313 I HN 0.555 nan 8.210 nan 0.000 0.522 314 K N 3.590 123.915 120.400 -0.124 0.000 2.556 314 K HA 0.397 4.716 4.320 -0.003 0.000 0.289 314 K C 0.426 176.979 176.600 -0.079 0.000 1.040 314 K CA -0.740 55.487 56.287 -0.100 0.000 0.894 314 K CB 1.031 33.464 32.500 -0.112 0.000 1.547 314 K HN 0.051 nan 8.250 nan 0.000 0.417 315 E N 1.163 121.324 120.200 -0.065 0.000 2.086 315 E HA -0.260 4.088 4.350 -0.003 0.000 0.200 315 E C 0.921 177.489 176.600 -0.053 0.000 1.012 315 E CA 2.765 59.133 56.400 -0.053 0.000 0.812 315 E CB -0.413 29.259 29.700 -0.046 0.000 0.743 315 E HN 0.733 nan 8.360 nan 0.000 0.453 316 D N -1.423 118.942 120.400 -0.059 0.000 2.349 316 D HA -0.053 4.585 4.640 -0.003 0.000 0.224 316 D C -0.007 176.254 176.300 -0.064 0.000 1.029 316 D CA 0.138 54.105 54.000 -0.056 0.000 0.879 316 D CB -0.130 40.638 40.800 -0.054 0.000 0.906 316 D HN 0.086 nan 8.370 nan 0.000 0.528 317 N N 0.886 119.541 118.700 -0.076 0.000 2.685 317 N HA 0.080 4.819 4.740 -0.003 0.000 0.252 317 N C 0.471 175.929 175.510 -0.086 0.000 1.261 317 N CA -0.335 52.663 53.050 -0.086 0.000 0.768 317 N CB 0.828 39.248 38.487 -0.112 0.000 1.304 317 N HN 0.196 nan 8.380 nan 0.000 0.536 318 I N -0.067 120.462 120.570 -0.068 0.000 3.251 318 I HA 0.314 4.483 4.170 -0.003 0.000 0.277 318 I C 1.072 177.150 176.117 -0.065 0.000 1.268 318 I CA 0.415 61.679 61.300 -0.061 0.000 1.449 318 I CB -0.313 37.661 38.000 -0.043 0.000 1.083 318 I HN 0.480 nan 8.210 nan 0.000 0.464 319 G N 1.666 110.419 108.800 -0.078 0.000 2.641 319 G HA2 -0.126 3.832 3.960 -0.003 0.000 0.254 319 G HA3 -0.126 3.832 3.960 -0.003 0.000 0.254 319 G C -0.235 174.630 174.900 -0.059 0.000 1.315 319 G CA -0.070 44.973 45.100 -0.095 0.000 0.907 319 G HN 1.084 nan 8.290 nan 0.000 0.572 320 A N -0.528 122.248 122.820 -0.072 0.000 2.303 320 A HA 0.721 5.039 4.320 -0.003 0.000 0.320 320 A C 0.311 177.915 177.584 0.032 0.000 1.192 320 A CA 0.763 52.807 52.037 0.013 0.000 0.821 320 A CB 1.274 20.302 19.000 0.048 0.000 1.188 320 A HN 1.194 nan 8.150 nan 0.000 0.492 321 Q N 2.068 121.911 119.800 0.072 0.000 2.300 321 Q HA 0.339 4.678 4.340 -0.003 0.000 0.280 321 Q C -0.016 176.062 176.000 0.130 0.000 1.033 321 Q CA -0.259 55.586 55.803 0.070 0.000 0.903 321 Q CB 0.522 29.299 28.738 0.064 0.000 1.195 321 Q HN 0.871 nan 8.270 nan 0.000 0.386 322 V N 3.176 123.155 119.914 0.108 0.000 2.583 322 V HA 0.171 4.290 4.120 -0.003 0.000 0.287 322 V C 0.548 176.779 176.094 0.229 0.000 1.051 322 V CA -0.110 62.305 62.300 0.193 0.000 1.010 322 V CB 0.841 32.750 31.823 0.144 0.000 0.988 322 V HN 0.975 nan 8.190 nan 0.000 0.478 323 L N 3.430 124.786 121.223 0.222 0.000 2.467 323 L HA 0.663 5.001 4.340 -0.003 0.000 0.213 323 L C 1.182 178.033 176.870 -0.031 0.000 1.053 323 L CA 0.865 55.773 54.840 0.114 0.000 0.847 323 L CB 0.243 42.331 42.059 0.048 0.000 1.075 323 L HN 0.948 nan 8.230 nan 0.000 0.479 324 G N -0.307 108.383 108.800 -0.184 0.000 2.608 324 G HA2 0.548 4.506 3.960 -0.003 0.000 0.291 324 G HA3 0.548 4.506 3.960 -0.003 0.000 0.291 324 G C -2.449 171.940 174.900 -0.853 0.000 1.425 324 G CA -0.354 44.300 45.100 -0.743 0.000 0.787 324 G HN -0.178 nan 8.290 nan 0.000 0.484 325 L N -0.710 119.809 121.223 -1.173 0.000 2.388 325 L HA 0.911 5.250 4.340 -0.003 0.000 0.264 325 L C -1.669 174.637 176.870 -0.940 0.000 0.998 325 L CA -0.802 53.578 54.840 -0.767 0.000 0.817 325 L CB 1.896 43.617 42.059 -0.563 0.000 1.338 325 L HN 0.445 nan 8.230 nan 0.000 0.414 326 F N 1.269 121.097 119.950 -0.202 0.000 2.540 326 F HA 0.763 5.288 4.527 -0.003 0.000 0.317 326 F C 0.203 175.927 175.800 -0.128 0.000 1.104 326 F CA -0.480 57.418 58.000 -0.170 0.000 0.913 326 F CB 2.440 41.317 39.000 -0.205 0.000 1.170 326 F HN 0.510 nan 8.300 nan 0.000 0.450 327 T N 0.581 115.172 114.554 0.063 0.000 2.916 327 T HA 0.825 5.174 4.350 -0.003 0.000 0.292 327 T C -1.683 173.032 174.700 0.024 0.000 1.064 327 T CA -0.843 61.265 62.100 0.014 0.000 1.011 327 T CB 2.032 70.921 68.868 0.036 0.000 1.152 327 T HN 0.572 nan 8.240 nan 0.000 0.510 328 L N 2.066 123.299 121.223 0.017 0.000 2.476 328 L HA 0.704 5.043 4.340 -0.003 0.000 0.269 328 L C -0.182 176.842 176.870 0.257 0.000 0.965 328 L CA -0.271 54.629 54.840 0.100 0.000 0.845 328 L CB 2.008 44.127 42.059 0.100 0.000 1.259 328 L HN 1.091 nan 8.230 nan 0.000 0.403 329 S N 1.266 117.145 115.700 0.298 0.000 2.687 329 S HA 0.464 4.932 4.470 -0.003 0.000 0.283 329 S C 1.127 176.064 174.600 0.562 0.000 1.170 329 S CA 0.140 58.578 58.200 0.397 0.000 1.008 329 S CB 1.224 64.583 63.200 0.265 0.000 1.026 329 S HN 0.848 nan 8.310 nan 0.000 0.541 330 T N -2.207 112.640 114.554 0.488 0.000 2.904 330 T HA 0.201 4.549 4.350 -0.003 0.000 0.267 330 T C 1.678 176.565 174.700 0.313 0.000 1.059 330 T CA 0.918 63.199 62.100 0.301 0.000 1.137 330 T CB -1.389 67.520 68.868 0.068 0.000 0.879 330 T HN 2.090 nan 8.240 nan 0.000 0.467 331 G N 2.148 111.142 108.800 0.322 0.000 2.179 331 G HA2 -0.384 3.575 3.960 -0.003 0.000 0.257 331 G HA3 -0.384 3.575 3.960 -0.003 0.000 0.257 331 G C 0.802 175.922 174.900 0.367 0.000 1.010 331 G CA 0.772 46.081 45.100 0.349 0.000 0.736 331 G HN 0.851 nan 8.290 nan 0.000 0.513 332 Q N -0.866 119.128 119.800 0.324 0.000 2.234 332 Q HA -0.105 4.233 4.340 -0.003 0.000 0.206 332 Q C 0.931 177.152 176.000 0.368 0.000 0.980 332 Q CA 1.629 57.649 55.803 0.362 0.000 0.869 332 Q CB -0.064 28.774 28.738 0.167 0.000 0.912 332 Q HN 0.407 nan 8.270 nan 0.000 0.436 333 D N 0.292 120.847 120.400 0.259 0.000 2.342 333 D HA 0.118 4.757 4.640 -0.003 0.000 0.221 333 D C 0.258 176.656 176.300 0.162 0.000 1.101 333 D CA 0.117 54.236 54.000 0.197 0.000 0.837 333 D CB 0.725 41.607 40.800 0.138 0.000 0.938 333 D HN 0.171 nan 8.370 nan 0.000 0.508 334 S N -0.820 114.969 115.700 0.148 0.000 2.559 334 S HA 0.071 4.539 4.470 -0.003 0.000 0.226 334 S C 1.116 175.599 174.600 -0.195 0.000 1.000 334 S CA -0.600 57.568 58.200 -0.054 0.000 0.948 334 S CB 0.097 63.221 63.200 -0.126 0.000 0.870 334 S HN 0.326 nan 8.310 nan 0.000 0.497 335 W N 2.302 123.595 121.300 -0.012 0.000 2.584 335 W HA 0.255 4.913 4.660 -0.002 0.000 0.264 335 W C 0.971 177.509 176.519 0.032 0.000 1.264 335 W CA -0.450 56.897 57.345 0.003 0.000 1.306 335 W CB -0.194 29.319 29.460 0.088 0.000 1.110 335 W HN 0.148 nan 8.180 nan 0.000 0.606 336 N N 2.185 121.025 118.700 0.233 0.000 2.434 336 N HA -0.078 4.660 4.740 -0.003 0.000 0.268 336 N C 1.289 176.865 175.510 0.110 0.000 1.256 336 N CA 0.458 53.601 53.050 0.156 0.000 0.914 336 N CB 0.851 39.404 38.487 0.109 0.000 1.088 336 N HN 0.426 nan 8.380 nan 0.000 0.478 337 Q N 1.710 121.583 119.800 0.122 0.000 2.437 337 Q HA -0.045 4.294 4.340 -0.003 0.000 0.210 337 Q C 0.522 176.559 176.000 0.061 0.000 0.972 337 Q CA 1.121 56.983 55.803 0.098 0.000 0.903 337 Q CB -0.092 28.718 28.738 0.120 0.000 0.967 337 Q HN 0.441 nan 8.270 nan 0.000 0.486 338 T N -0.128 114.459 114.554 0.055 0.000 3.067 338 T HA 0.076 4.424 4.350 -0.003 0.000 0.257 338 T C -0.302 174.418 174.700 0.034 0.000 1.105 338 T CA 0.433 62.556 62.100 0.039 0.000 1.104 338 T CB -0.138 68.751 68.868 0.035 0.000 0.925 338 T HN 0.443 nan 8.240 nan 0.000 0.498 339 N N 0.000 118.722 118.700 0.037 0.000 1.763 339 N HA 0.000 4.738 4.740 -0.003 0.000 0.220 339 N CA 0.000 53.067 53.050 0.028 0.000 0.885 339 N CB 0.000 38.498 38.487 0.018 0.000 1.341 339 N HN 0.000 nan 8.380 nan 0.000 0.667