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 1a8u_1_A DATA FIRST_RESID 1 DATA SEQUENCE PFITVGQENS TSIDLYYEDH GAGQPVVLIH GFPLSGHSWE RQSAALLDAG DATA SEQUENCE YRVITYDRRG FGQSSQPTTG YDYDTFAADL NTVLETLDLQ DAVLVGFSMG DATA SEQUENCE TGEVARYVSS YGTARIAKVA FLASLEPFLL KTDDNPDGAA PKEFFDGIVA DATA SEQUENCE AVKADRYAFY TGFFNDFYNL DENLGTRISE EAVRNSWNTA ASGGFFAAAA DATA SEQUENCE APTTWYTDFR ADIPRIDVPA LILHGTGDRT LPIENTARVF HKALPSAEYV DATA SEQUENCE EVEGAPHGLL WTHAEEVNTA LLAFLAK 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 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 176.862 177.300 -0.731 0.000 1.155 1 P CA 0.000 62.756 63.100 -0.574 0.000 0.800 1 P CB 0.000 31.214 31.700 -0.809 0.000 0.726 2 F N 0.100 120.139 119.950 0.149 0.000 2.601 2 F HA 0.629 5.156 4.527 0.000 0.000 0.309 2 F C -0.402 175.512 175.800 0.191 0.000 1.089 2 F CA -0.597 57.536 58.000 0.222 0.000 0.940 2 F CB 1.795 40.882 39.000 0.145 0.000 1.273 2 F HN 0.044 nan 8.300 nan 0.000 0.450 3 I N 1.573 122.285 120.570 0.236 0.000 2.406 3 I HA 0.319 4.489 4.170 0.000 0.000 0.290 3 I C -0.486 175.666 176.117 0.058 0.000 0.999 3 I CA -0.447 60.854 61.300 0.002 0.000 1.124 3 I CB 2.110 39.937 38.000 -0.287 0.000 1.289 3 I HN 0.517 nan 8.210 nan 0.000 0.441 4 T N 5.658 120.233 114.554 0.035 0.000 2.832 4 T HA 0.171 4.521 4.350 0.000 0.000 0.296 4 T C 0.956 175.651 174.700 -0.008 0.000 0.968 4 T CA -0.386 61.730 62.100 0.026 0.000 1.107 4 T CB 1.223 70.100 68.868 0.015 0.000 0.916 4 T HN 0.556 nan 8.240 nan 0.000 0.517 5 V N 0.298 120.213 119.914 0.001 0.000 3.477 5 V HA 0.721 4.841 4.120 0.000 0.000 0.297 5 V C 0.683 176.773 176.094 -0.008 0.000 1.433 5 V CA 0.568 62.860 62.300 -0.013 0.000 1.052 5 V CB -0.255 31.563 31.823 -0.009 0.000 0.895 5 V HN 1.022 nan 8.190 nan 0.000 0.438 6 G N 0.060 108.857 108.800 -0.006 0.000 2.325 6 G HA2 0.481 4.441 3.960 0.000 0.000 0.295 6 G HA3 0.481 4.441 3.960 0.000 0.000 0.295 6 G C -2.075 172.816 174.900 -0.016 0.000 1.274 6 G CA -0.224 44.868 45.100 -0.013 0.000 0.857 6 G HN 0.408 nan 8.290 nan 0.000 0.499 7 Q N -0.298 119.489 119.800 -0.022 0.000 2.372 7 Q HA 0.647 4.987 4.340 0.000 0.000 0.273 7 Q C -1.243 174.737 176.000 -0.034 0.000 1.078 7 Q CA -0.609 55.179 55.803 -0.025 0.000 0.806 7 Q CB 2.106 30.832 28.738 -0.021 0.000 1.332 7 Q HN 0.596 nan 8.270 nan 0.000 0.435 8 E N 3.931 124.110 120.200 -0.035 0.000 2.279 8 E HA 0.338 4.688 4.350 0.000 0.000 0.252 8 E C -0.529 176.049 176.600 -0.037 0.000 0.894 8 E CA -0.418 55.955 56.400 -0.045 0.000 0.785 8 E CB 0.400 30.066 29.700 -0.056 0.000 1.237 8 E HN 0.816 nan 8.360 nan 0.000 0.418 9 N N 1.451 120.131 118.700 -0.034 0.000 1.188 9 N HA -0.333 4.407 4.740 0.000 0.000 0.128 9 N C 0.862 176.359 175.510 -0.022 0.000 0.759 9 N CA 2.258 55.292 53.050 -0.026 0.000 0.905 9 N CB -1.434 37.037 38.487 -0.026 0.000 1.156 9 N HN 0.589 nan 8.380 nan 0.000 0.553 10 S N -0.740 114.949 115.700 -0.018 0.000 2.607 10 S HA 0.152 4.622 4.470 0.000 0.000 0.224 10 S C 0.699 175.288 174.600 -0.019 0.000 0.969 10 S CA 1.014 59.205 58.200 -0.016 0.000 0.927 10 S CB -0.707 62.486 63.200 -0.013 0.000 0.772 10 S HN 0.872 nan 8.310 nan 0.000 0.533 11 T N 0.255 114.796 114.554 -0.022 0.000 2.918 11 T HA 0.673 5.023 4.350 0.000 0.000 0.286 11 T C -0.122 174.562 174.700 -0.027 0.000 1.026 11 T CA -0.439 61.646 62.100 -0.025 0.000 1.031 11 T CB 1.683 70.535 68.868 -0.026 0.000 1.046 11 T HN 0.294 nan 8.240 nan 0.000 0.479 12 S N 1.332 117.014 115.700 -0.030 0.000 2.616 12 S HA 0.609 5.079 4.470 0.000 0.000 0.277 12 S C -0.137 174.449 174.600 -0.023 0.000 1.234 12 S CA -1.036 57.148 58.200 -0.026 0.000 1.028 12 S CB 0.081 63.266 63.200 -0.026 0.000 0.988 12 S HN 0.711 nan 8.310 nan 0.000 0.522 13 I N 2.409 122.974 120.570 -0.009 0.000 2.307 13 I HA 0.327 4.497 4.170 0.000 0.000 0.289 13 I C -0.781 175.361 176.117 0.042 0.000 1.021 13 I CA -0.470 60.837 61.300 0.012 0.000 1.224 13 I CB 0.748 38.752 38.000 0.007 0.000 1.376 13 I HN 0.562 nan 8.210 nan 0.000 0.470 14 D N 7.682 128.122 120.400 0.067 0.000 2.278 14 D HA 0.498 5.138 4.640 0.000 0.000 0.245 14 D C -0.375 176.118 176.300 0.322 0.000 1.052 14 D CA -0.284 53.805 54.000 0.149 0.000 0.834 14 D CB 2.543 43.351 40.800 0.014 0.000 1.194 14 D HN 0.274 nan 8.370 nan 0.000 0.481 15 L N 2.230 123.658 121.223 0.343 0.000 2.282 15 L HA 0.310 4.650 4.340 0.000 0.000 0.288 15 L C -0.092 177.048 176.870 0.451 0.000 1.033 15 L CA -1.111 53.965 54.840 0.393 0.000 0.807 15 L CB 0.801 43.019 42.059 0.266 0.000 1.209 15 L HN 0.357 nan 8.230 nan 0.000 0.423 16 Y N 4.794 125.262 120.300 0.280 0.000 2.497 16 Y HA 0.230 4.781 4.550 0.001 0.000 0.334 16 Y C -0.474 175.485 175.900 0.099 0.000 1.199 16 Y CA -0.023 57.989 58.100 -0.146 0.000 1.425 16 Y CB 0.344 38.697 38.460 -0.179 0.000 1.291 16 Y HN 0.438 nan 8.280 nan 0.000 0.562 17 Y N 1.850 121.589 120.300 -0.935 0.000 2.638 17 Y HA 0.710 5.261 4.550 0.000 0.000 0.335 17 Y C -1.790 173.694 175.900 -0.693 0.000 1.155 17 Y CA -1.729 56.062 58.100 -0.515 0.000 1.046 17 Y CB 1.162 39.498 38.460 -0.208 0.000 1.303 17 Y HN 0.614 nan 8.280 nan 0.000 0.460 18 E N 0.732 120.630 120.200 -0.503 0.000 2.369 18 E HA 0.402 4.752 4.350 0.000 0.000 0.270 18 E C -2.040 174.257 176.600 -0.505 0.000 0.909 18 E CA -1.084 54.931 56.400 -0.642 0.000 0.775 18 E CB 2.456 31.956 29.700 -0.334 0.000 1.270 18 E HN 0.601 nan 8.360 nan 0.000 0.445 19 D N 1.247 121.217 120.400 -0.717 0.000 2.478 19 D HA 0.214 4.854 4.640 0.000 0.000 0.240 19 D C -1.523 174.530 176.300 -0.412 0.000 1.364 19 D CA -0.349 53.429 54.000 -0.371 0.000 0.987 19 D CB 0.418 41.137 40.800 -0.135 0.000 1.328 19 D HN 0.393 nan 8.370 nan 0.000 0.584 20 H N 1.417 120.488 119.070 0.001 0.000 2.797 20 H HA 0.694 5.251 4.556 0.000 0.000 0.372 20 H C 1.049 176.386 175.328 0.016 0.000 1.168 20 H CA 0.131 56.181 56.048 0.003 0.000 1.163 20 H CB 1.850 31.619 29.762 0.012 0.000 1.778 20 H HN 0.682 nan 8.280 nan 0.000 0.551 21 G N 0.219 109.112 108.800 0.154 0.000 2.642 21 G HA2 0.218 4.179 3.960 0.000 0.000 0.231 21 G HA3 0.218 4.179 3.960 0.000 0.000 0.231 21 G C -0.879 174.053 174.900 0.054 0.000 1.338 21 G CA 0.122 45.274 45.100 0.087 0.000 0.883 21 G HN 1.080 nan 8.290 nan 0.000 0.570 22 A N -1.672 121.168 122.820 0.033 0.000 2.612 22 A HA 1.244 5.565 4.320 0.000 0.000 0.293 22 A C 0.866 178.444 177.584 -0.010 0.000 1.075 22 A CA 1.273 53.318 52.037 0.012 0.000 0.680 22 A CB 1.038 20.037 19.000 -0.001 0.000 1.279 22 A HN 3.248 nan 8.150 nan 0.000 0.411 23 G N -0.369 108.421 108.800 -0.017 0.000 2.342 23 G HA2 0.311 4.271 3.960 0.000 0.000 0.220 23 G HA3 0.311 4.271 3.960 0.000 0.000 0.220 23 G C -0.262 174.638 174.900 0.000 0.000 1.243 23 G CA -0.049 45.021 45.100 -0.049 0.000 1.083 23 G HN 1.358 nan 8.290 nan 0.000 0.500 24 Q N 0.947 120.755 119.800 0.013 0.000 2.300 24 Q HA 0.399 4.739 4.340 0.000 0.000 0.280 24 Q C -2.122 173.961 176.000 0.140 0.000 1.033 24 Q CA -0.965 54.892 55.803 0.090 0.000 0.903 24 Q CB 0.543 29.373 28.738 0.153 0.000 1.195 24 Q HN 0.276 nan 8.270 nan 0.000 0.386 25 P HA 0.020 nan 4.420 nan 0.000 0.271 25 P C -1.383 175.927 177.300 0.018 0.000 1.220 25 P CA -0.011 63.113 63.100 0.041 0.000 0.768 25 P CB 0.819 32.522 31.700 0.005 0.000 0.848 26 V N 5.094 125.000 119.914 -0.014 0.000 2.407 26 V HA 0.225 4.345 4.120 0.000 0.000 0.291 26 V C -0.027 175.990 176.094 -0.128 0.000 1.018 26 V CA -0.676 61.563 62.300 -0.103 0.000 0.842 26 V CB 2.107 33.819 31.823 -0.185 0.000 0.996 26 V HN 0.198 nan 8.190 nan 0.000 0.426 27 V N 6.731 126.560 119.914 -0.141 0.000 2.350 27 V HA 0.448 4.568 4.120 0.000 0.000 0.276 27 V C -0.079 175.866 176.094 -0.248 0.000 1.028 27 V CA -0.393 61.828 62.300 -0.131 0.000 0.860 27 V CB 1.411 33.189 31.823 -0.075 0.000 0.990 27 V HN 0.628 nan 8.190 nan 0.000 0.453 28 L N 6.502 127.491 121.223 -0.390 0.000 2.282 28 L HA 0.609 4.950 4.340 0.000 0.000 0.288 28 L C -0.503 176.136 176.870 -0.384 0.000 1.033 28 L CA -0.343 53.993 54.840 -0.840 0.000 0.807 28 L CB 1.485 42.523 42.059 -1.701 0.000 1.209 28 L HN 0.487 nan 8.230 nan 0.000 0.423 29 I N 2.705 123.269 120.570 -0.011 0.000 2.390 29 I HA 0.211 4.381 4.170 0.000 0.000 0.283 29 I C 0.159 176.560 176.117 0.474 0.000 1.016 29 I CA -0.756 60.619 61.300 0.124 0.000 1.151 29 I CB 1.019 39.033 38.000 0.023 0.000 1.293 29 I HN 0.680 nan 8.210 nan 0.000 0.458 30 H N 4.227 123.578 119.070 0.470 0.000 2.703 30 H HA 0.634 5.190 4.556 0.000 0.000 0.377 30 H C 0.445 175.894 175.328 0.201 0.000 1.392 30 H CA -0.352 55.876 56.048 0.301 0.000 1.458 30 H CB 0.548 30.374 29.762 0.106 0.000 1.529 30 H HN 0.537 nan 8.280 nan 0.000 0.619 31 G N -0.644 108.391 108.800 0.391 0.000 2.552 31 G HA2 0.335 4.295 3.960 0.000 0.000 0.318 31 G HA3 0.335 4.295 3.960 0.000 0.000 0.318 31 G C -1.334 173.789 174.900 0.372 0.000 1.240 31 G CA -0.993 44.333 45.100 0.376 0.000 1.002 31 G HN 0.632 nan 8.290 nan 0.000 0.493 32 F N 1.276 121.326 119.950 0.166 0.000 2.429 32 F HA 0.507 5.035 4.527 0.000 0.000 0.348 32 F C -1.551 174.428 175.800 0.298 0.000 1.109 32 F CA -2.109 55.941 58.000 0.082 0.000 1.232 32 F CB 1.998 41.148 39.000 0.250 0.000 1.157 32 F HN 0.151 nan 8.300 nan 0.000 0.564 33 P HA 0.211 nan 4.420 nan 0.000 0.239 33 P C -0.521 176.681 177.300 -0.164 0.000 1.880 33 P CA 0.245 62.895 63.100 -0.750 0.000 1.088 33 P CB 0.236 31.219 31.700 -1.196 0.000 1.721 34 L N -0.326 120.874 121.223 -0.038 0.000 2.926 34 L HA 0.630 4.970 4.340 0.000 0.000 0.183 34 L C 1.093 177.729 176.870 -0.389 0.000 1.766 34 L CA -0.495 54.287 54.840 -0.097 0.000 2.062 34 L CB 0.009 42.051 42.059 -0.028 0.000 2.755 34 L HN 0.110 nan 8.230 nan 0.000 0.584 35 S N -2.297 113.039 115.700 -0.606 0.000 2.672 35 S HA 0.337 4.807 4.470 0.000 0.000 0.271 35 S C 0.405 174.714 174.600 -0.485 0.000 1.171 35 S CA -0.176 57.486 58.200 -0.898 0.000 0.817 35 S CB 0.806 63.767 63.200 -0.398 0.000 1.150 35 S HN 0.672 nan 8.310 nan 0.000 0.478 36 G N -0.167 108.524 108.800 -0.182 0.000 2.475 36 G HA2 -0.171 3.789 3.960 0.000 0.000 0.220 36 G HA3 -0.171 3.789 3.960 0.000 0.000 0.220 36 G C 1.008 176.101 174.900 0.323 0.000 1.125 36 G CA 1.138 46.378 45.100 0.233 0.000 0.755 36 G HN 0.911 nan 8.290 nan 0.000 0.565 37 H N 0.379 119.521 119.070 0.119 0.000 2.521 37 H HA -0.043 4.513 4.556 0.000 0.000 0.286 37 H C 2.745 178.121 175.328 0.079 0.000 1.034 37 H CA 0.683 56.795 56.048 0.106 0.000 1.278 37 H CB 0.282 30.063 29.762 0.031 0.000 1.386 37 H HN 0.557 nan 8.280 nan 0.000 0.567 38 S N -0.199 115.562 115.700 0.101 0.000 2.507 38 S HA -0.160 4.310 4.470 0.000 0.000 0.235 38 S C 1.161 175.729 174.600 -0.053 0.000 0.988 38 S CA 0.362 58.538 58.200 -0.039 0.000 0.944 38 S CB -0.367 62.718 63.200 -0.193 0.000 0.762 38 S HN 0.469 nan 8.310 nan 0.000 0.526 39 W N 2.931 124.292 121.300 0.102 0.000 3.388 39 W HA 0.258 4.919 4.660 0.001 0.000 0.324 39 W C 1.962 178.539 176.519 0.097 0.000 1.250 39 W CA -0.215 57.179 57.345 0.083 0.000 1.809 39 W CB -0.093 29.418 29.460 0.084 0.000 1.083 39 W HN 0.571 nan 8.180 nan 0.000 0.685 40 E N 0.674 121.059 120.200 0.308 0.000 2.130 40 E HA -0.268 4.083 4.350 0.000 0.000 0.196 40 E C 1.698 178.386 176.600 0.147 0.000 0.998 40 E CA 1.238 57.768 56.400 0.217 0.000 0.806 40 E CB -0.459 29.352 29.700 0.184 0.000 0.738 40 E HN 0.380 nan 8.360 nan 0.000 0.459 41 R N 0.215 120.786 120.500 0.120 0.000 2.115 41 R HA -0.063 4.277 4.340 0.000 0.000 0.226 41 R C 2.301 178.630 176.300 0.048 0.000 1.100 41 R CA 1.512 57.607 56.100 -0.008 0.000 0.980 41 R CB -0.081 30.116 30.300 -0.172 0.000 0.875 41 R HN 0.182 nan 8.270 nan 0.000 0.445 42 Q N -0.074 119.816 119.800 0.151 0.000 2.137 42 Q HA 0.028 4.368 4.340 0.000 0.000 0.198 42 Q C 2.110 178.180 176.000 0.116 0.000 0.960 42 Q CA 1.352 57.253 55.803 0.164 0.000 0.847 42 Q CB 0.080 29.022 28.738 0.339 0.000 0.915 42 Q HN 0.111 nan 8.270 nan 0.000 0.448 43 S N 0.581 116.371 115.700 0.151 0.000 2.370 43 S HA -0.192 4.278 4.470 0.000 0.000 0.226 43 S C 1.981 176.623 174.600 0.071 0.000 1.033 43 S CA 1.073 59.337 58.200 0.108 0.000 1.011 43 S CB -0.483 62.808 63.200 0.151 0.000 0.852 43 S HN 0.530 nan 8.310 nan 0.000 0.457 44 A N 1.594 124.446 122.820 0.054 0.000 1.877 44 A HA 0.071 4.391 4.320 0.000 0.000 0.216 44 A C 2.369 179.971 177.584 0.029 0.000 1.186 44 A CA 1.792 53.842 52.037 0.022 0.000 0.620 44 A CB -1.137 17.862 19.000 -0.001 0.000 0.822 44 A HN 0.525 nan 8.150 nan 0.000 0.443 45 A N -0.496 122.344 122.820 0.033 0.000 1.933 45 A HA -0.008 4.313 4.320 0.000 0.000 0.218 45 A C 2.172 179.801 177.584 0.074 0.000 1.175 45 A CA 1.483 53.544 52.037 0.039 0.000 0.628 45 A CB -0.544 18.474 19.000 0.031 0.000 0.814 45 A HN 0.469 nan 8.150 nan 0.000 0.444 46 L N -0.756 120.514 121.223 0.078 0.000 2.109 46 L HA -0.115 4.226 4.340 0.000 0.000 0.207 46 L C 2.490 179.482 176.870 0.202 0.000 1.086 46 L CA 0.759 55.682 54.840 0.139 0.000 0.760 46 L CB -0.434 41.642 42.059 0.029 0.000 0.910 46 L HN 0.363 nan 8.230 nan 0.000 0.437 47 L N -0.601 120.691 121.223 0.115 0.000 2.046 47 L HA -0.223 4.117 4.340 0.000 0.000 0.208 47 L C 2.109 179.016 176.870 0.062 0.000 1.077 47 L CA 1.038 55.931 54.840 0.088 0.000 0.747 47 L CB -0.583 41.505 42.059 0.049 0.000 0.896 47 L HN 0.248 nan 8.230 nan 0.000 0.432 48 D N 0.169 120.600 120.400 0.053 0.000 2.219 48 D HA -0.103 4.537 4.640 0.000 0.000 0.205 48 D C 1.994 178.315 176.300 0.036 0.000 0.970 48 D CA 1.296 55.315 54.000 0.031 0.000 0.851 48 D CB 0.133 40.946 40.800 0.023 0.000 0.943 48 D HN 0.305 nan 8.370 nan 0.000 0.488 49 A N -0.466 122.405 122.820 0.084 0.000 2.251 49 A HA 0.420 4.740 4.320 0.000 0.000 0.209 49 A C 1.542 179.087 177.584 -0.065 0.000 1.187 49 A CA 0.891 52.977 52.037 0.082 0.000 0.823 49 A CB -0.075 19.071 19.000 0.244 0.000 0.846 49 A HN 0.209 nan 8.150 nan 0.000 0.486 50 G N -1.916 106.842 108.800 -0.070 0.000 2.165 50 G HA2 -0.241 3.719 3.960 0.000 0.000 0.226 50 G HA3 -0.241 3.719 3.960 0.000 0.000 0.226 50 G C -0.272 174.426 174.900 -0.337 0.000 1.035 50 G CA 0.145 45.131 45.100 -0.190 0.000 0.744 50 G HN 0.401 nan 8.290 nan 0.000 0.501 51 Y N -0.814 119.482 120.300 -0.006 0.000 2.496 51 Y HA 0.690 5.241 4.550 0.000 0.000 0.331 51 Y C 0.884 176.784 175.900 0.001 0.000 1.140 51 Y CA -1.094 57.001 58.100 -0.009 0.000 1.166 51 Y CB 1.090 39.541 38.460 -0.016 0.000 1.249 51 Y HN 0.191 nan 8.280 nan 0.000 0.479 52 R N 1.512 122.114 120.500 0.169 0.000 2.221 52 R HA 0.571 4.911 4.340 0.000 0.000 0.327 52 R C -1.867 174.489 176.300 0.093 0.000 1.033 52 R CA -0.345 55.816 56.100 0.102 0.000 0.887 52 R CB 0.444 30.780 30.300 0.061 0.000 1.057 52 R HN 0.551 nan 8.270 nan 0.000 0.455 53 V N 7.092 127.058 119.914 0.087 0.000 2.370 53 V HA 0.371 4.492 4.120 0.000 0.000 0.283 53 V C -0.221 175.885 176.094 0.019 0.000 1.023 53 V CA -0.677 61.651 62.300 0.047 0.000 0.857 53 V CB 1.409 33.282 31.823 0.084 0.000 0.985 53 V HN 0.661 nan 8.190 nan 0.000 0.443 54 I N 4.781 125.343 120.570 -0.014 0.000 2.406 54 I HA 0.597 4.767 4.170 0.000 0.000 0.290 54 I C 0.364 176.495 176.117 0.024 0.000 0.999 54 I CA 0.125 61.434 61.300 0.015 0.000 1.124 54 I CB 2.304 40.322 38.000 0.030 0.000 1.289 54 I HN 0.767 nan 8.210 nan 0.000 0.441 55 T N 2.752 117.356 114.554 0.082 0.000 2.908 55 T HA 0.827 5.177 4.350 0.000 0.000 0.290 55 T C -0.858 174.001 174.700 0.266 0.000 1.034 55 T CA -0.787 61.385 62.100 0.119 0.000 1.010 55 T CB 1.794 70.752 68.868 0.151 0.000 1.068 55 T HN 0.491 nan 8.240 nan 0.000 0.481 56 Y N -1.375 119.030 120.300 0.174 0.000 2.625 56 Y HA 0.762 5.312 4.550 0.001 0.000 0.338 56 Y C -1.774 174.317 175.900 0.319 0.000 1.123 56 Y CA -1.468 56.753 58.100 0.200 0.000 1.046 56 Y CB 0.908 39.447 38.460 0.131 0.000 1.299 56 Y HN 0.455 nan 8.280 nan 0.000 0.464 57 D N 1.996 122.640 120.400 0.407 0.000 2.233 57 D HA 0.279 4.919 4.640 0.000 0.000 0.240 57 D C -0.431 176.180 176.300 0.518 0.000 1.074 57 D CA -0.561 53.673 54.000 0.390 0.000 0.838 57 D CB 1.657 42.635 40.800 0.297 0.000 1.124 57 D HN 0.658 nan 8.370 nan 0.000 0.475 58 R N 1.715 122.551 120.500 0.560 0.000 2.698 58 R HA 0.017 4.357 4.340 0.000 0.000 0.266 58 R C 0.389 177.001 176.300 0.520 0.000 1.026 58 R CA -0.476 55.857 56.100 0.389 0.000 1.102 58 R CB 0.614 30.942 30.300 0.047 0.000 0.978 58 R HN 0.485 nan 8.270 nan 0.000 0.436 59 R N 2.300 123.058 120.500 0.430 0.000 2.537 59 R HA 0.084 4.424 4.340 0.000 0.000 0.281 59 R C 0.643 177.224 176.300 0.468 0.000 0.988 59 R CA 0.513 56.835 56.100 0.371 0.000 1.077 59 R CB 0.121 30.557 30.300 0.227 0.000 0.932 59 R HN 0.884 nan 8.270 nan 0.000 0.409 60 G N 1.462 110.406 108.800 0.240 0.000 2.176 60 G HA2 -0.281 3.679 3.960 0.000 0.000 0.253 60 G HA3 -0.281 3.679 3.960 0.000 0.000 0.253 60 G C -0.348 174.190 174.900 -0.604 0.000 0.979 60 G CA 0.162 45.203 45.100 -0.098 0.000 0.641 60 G HN 0.557 nan 8.290 nan 0.000 0.530 61 F N -0.209 119.849 119.950 0.180 0.000 2.593 61 F HA 0.652 5.179 4.527 0.000 0.000 0.320 61 F C 1.329 177.151 175.800 0.036 0.000 1.060 61 F CA 0.347 58.404 58.000 0.095 0.000 0.940 61 F CB 1.484 40.598 39.000 0.191 0.000 1.268 61 F HN 0.847 nan 8.300 nan 0.000 0.475 62 G N 1.433 110.289 108.800 0.093 0.000 2.583 62 G HA2 -0.313 3.647 3.960 0.000 0.000 0.292 62 G HA3 -0.313 3.647 3.960 0.000 0.000 0.292 62 G C 0.379 175.256 174.900 -0.039 0.000 1.203 62 G CA 0.442 45.515 45.100 -0.045 0.000 0.987 62 G HN 0.657 nan 8.290 nan 0.000 0.554 63 Q N 0.493 120.250 119.800 -0.072 0.000 2.220 63 Q HA 0.399 4.740 4.340 0.000 0.000 0.205 63 Q C 0.807 176.964 176.000 0.262 0.000 0.865 63 Q CA 0.160 55.952 55.803 -0.019 0.000 0.960 63 Q CB 0.571 29.081 28.738 -0.379 0.000 1.097 63 Q HN 0.381 nan 8.270 nan 0.000 0.493 64 S N 0.408 116.273 115.700 0.276 0.000 2.632 64 S HA 0.220 4.690 4.470 0.000 0.000 0.267 64 S C 0.350 175.088 174.600 0.232 0.000 1.276 64 S CA -0.532 57.885 58.200 0.361 0.000 0.998 64 S CB 1.223 64.634 63.200 0.350 0.000 0.953 64 S HN 0.166 nan 8.310 nan 0.000 0.547 65 S N 1.277 117.097 115.700 0.199 0.000 2.560 65 S HA 0.016 4.486 4.470 0.000 0.000 0.276 65 S C 0.252 174.907 174.600 0.092 0.000 1.350 65 S CA -0.054 58.206 58.200 0.100 0.000 1.024 65 S CB 0.070 63.306 63.200 0.061 0.000 0.864 65 S HN 0.605 nan 8.310 nan 0.000 0.536 66 Q N 1.490 121.320 119.800 0.049 0.000 2.769 66 Q HA 0.246 4.586 4.340 0.000 0.000 0.375 66 Q C -2.243 173.762 176.000 0.008 0.000 0.996 66 Q CA -1.544 54.275 55.803 0.027 0.000 1.042 66 Q CB 0.501 29.232 28.738 -0.011 0.000 1.329 66 Q HN 0.484 nan 8.270 nan 0.000 0.427 67 P HA -0.010 nan 4.420 nan 0.000 0.273 67 P C 0.339 177.593 177.300 -0.076 0.000 1.250 67 P CA 0.077 63.153 63.100 -0.039 0.000 0.793 67 P CB 0.879 32.545 31.700 -0.057 0.000 1.011 68 T N -3.612 110.747 114.554 -0.325 0.000 3.258 68 T HA 0.286 4.636 4.350 0.000 0.000 0.263 68 T C 0.263 174.583 174.700 -0.633 0.000 0.983 68 T CA -0.379 61.150 62.100 -0.951 0.000 0.907 68 T CB -0.747 67.385 68.868 -1.228 0.000 1.096 68 T HN 0.533 nan 8.240 nan 0.000 0.556 69 T N -0.696 113.741 114.554 -0.196 0.000 2.894 69 T HA 0.550 4.900 4.350 0.000 0.000 0.309 69 T C 0.634 175.150 174.700 -0.306 0.000 1.208 69 T CA 0.537 62.547 62.100 -0.150 0.000 1.016 69 T CB 1.042 69.818 68.868 -0.153 0.000 1.192 69 T HN 0.859 nan 8.240 nan 0.000 0.491 70 G N 1.675 110.315 108.800 -0.267 0.000 2.131 70 G HA2 -0.202 3.758 3.960 0.000 0.000 0.223 70 G HA3 -0.202 3.758 3.960 0.000 0.000 0.223 70 G C -0.248 174.265 174.900 -0.644 0.000 0.990 70 G CA 0.133 44.989 45.100 -0.406 0.000 0.671 70 G HN 0.729 nan 8.290 nan 0.000 0.521 71 Y N 2.744 122.960 120.300 -0.140 0.000 2.636 71 Y HA 0.459 5.009 4.550 0.001 0.000 0.334 71 Y C 0.708 176.297 175.900 -0.518 0.000 1.286 71 Y CA -0.333 57.625 58.100 -0.238 0.000 1.688 71 Y CB 0.175 38.696 38.460 0.100 0.000 1.662 71 Y HN 0.435 nan 8.280 nan 0.000 0.465 72 D N -1.035 118.756 120.400 -1.014 0.000 2.663 72 D HA 0.010 4.651 4.640 0.000 0.000 0.233 72 D C -0.384 175.366 176.300 -0.917 0.000 1.240 72 D CA -0.691 52.895 54.000 -0.690 0.000 0.774 72 D CB 0.512 41.116 40.800 -0.326 0.000 1.443 72 D HN 0.134 nan 8.370 nan 0.000 0.441 73 Y N 0.748 120.904 120.300 -0.241 0.000 2.421 73 Y HA -0.104 4.446 4.550 0.000 0.000 0.292 73 Y C 1.897 177.851 175.900 0.090 0.000 1.136 73 Y CA 1.288 59.440 58.100 0.087 0.000 1.255 73 Y CB -0.056 38.582 38.460 0.297 0.000 0.991 73 Y HN 0.397 nan 8.280 nan 0.000 0.552 74 D N -1.068 119.388 120.400 0.093 0.000 2.117 74 D HA -0.135 4.505 4.640 0.000 0.000 0.198 74 D C 2.104 178.460 176.300 0.092 0.000 0.982 74 D CA 1.786 55.851 54.000 0.108 0.000 0.828 74 D CB -0.408 40.410 40.800 0.031 0.000 0.967 74 D HN 0.240 nan 8.370 nan 0.000 0.464 75 T N 0.785 115.300 114.554 -0.066 0.000 2.777 75 T HA -0.108 4.242 4.350 0.000 0.000 0.266 75 T C 1.707 176.466 174.700 0.098 0.000 1.040 75 T CA 0.610 62.678 62.100 -0.055 0.000 1.141 75 T CB -0.333 68.406 68.868 -0.215 0.000 0.868 75 T HN 0.027 nan 8.240 nan 0.000 0.444 76 F N 1.949 121.932 119.950 0.054 0.000 2.126 76 F HA -0.002 4.525 4.527 0.000 0.000 0.299 76 F C 2.686 178.610 175.800 0.206 0.000 1.096 76 F CA 0.306 58.368 58.000 0.104 0.000 1.255 76 F CB -1.423 37.590 39.000 0.023 0.000 0.997 76 F HN 0.168 nan 8.300 nan 0.000 0.479 77 A N -0.296 122.805 122.820 0.469 0.000 1.968 77 A HA 0.115 4.435 4.320 0.000 0.000 0.217 77 A C 2.413 180.185 177.584 0.312 0.000 1.169 77 A CA 1.363 53.668 52.037 0.447 0.000 0.638 77 A CB -1.098 18.230 19.000 0.545 0.000 0.812 77 A HN 0.273 nan 8.150 nan 0.000 0.446 78 A N 0.046 123.033 122.820 0.278 0.000 1.969 78 A HA -0.113 4.208 4.320 0.000 0.000 0.218 78 A C 1.702 179.318 177.584 0.054 0.000 1.169 78 A CA 1.718 53.862 52.037 0.178 0.000 0.635 78 A CB -0.433 18.675 19.000 0.180 0.000 0.810 78 A HN 0.425 nan 8.150 nan 0.000 0.445 79 D N -0.297 120.153 120.400 0.084 0.000 2.097 79 D HA -0.132 4.509 4.640 0.000 0.000 0.195 79 D C 1.855 178.071 176.300 -0.140 0.000 0.989 79 D CA 1.289 55.292 54.000 0.005 0.000 0.827 79 D CB -0.437 40.426 40.800 0.105 0.000 0.966 79 D HN 0.353 nan 8.370 nan 0.000 0.456 80 L N 1.317 122.494 121.223 -0.077 0.000 2.042 80 L HA -0.173 4.167 4.340 0.000 0.000 0.210 80 L C 1.730 178.418 176.870 -0.303 0.000 1.076 80 L CA 1.755 56.460 54.840 -0.224 0.000 0.749 80 L CB -0.983 41.036 42.059 -0.065 0.000 0.893 80 L HN -0.074 nan 8.230 nan 0.000 0.432 81 N N -1.314 117.244 118.700 -0.236 0.000 2.104 81 N HA -0.205 4.536 4.740 0.000 0.000 0.190 81 N C 1.658 177.046 175.510 -0.202 0.000 1.024 81 N CA 2.112 55.002 53.050 -0.266 0.000 0.853 81 N CB -0.290 37.883 38.487 -0.523 0.000 1.008 81 N HN 0.465 nan 8.380 nan 0.000 0.424 82 T N -0.584 113.866 114.554 -0.174 0.000 2.777 82 T HA -0.056 4.294 4.350 0.000 0.000 0.266 82 T C 1.924 176.492 174.700 -0.221 0.000 1.040 82 T CA 1.146 63.154 62.100 -0.154 0.000 1.141 82 T CB -0.342 68.455 68.868 -0.118 0.000 0.868 82 T HN 0.031 nan 8.240 nan 0.000 0.444 83 V N 1.689 121.411 119.914 -0.320 0.000 2.295 83 V HA -0.132 3.988 4.120 0.000 0.000 0.246 83 V C 2.472 178.381 176.094 -0.308 0.000 1.049 83 V CA 1.532 63.593 62.300 -0.399 0.000 1.024 83 V CB -0.679 30.790 31.823 -0.590 0.000 0.648 83 V HN 0.453 nan 8.190 nan 0.000 0.447 84 L N -0.511 120.544 121.223 -0.279 0.000 2.083 84 L HA -0.170 4.170 4.340 0.000 0.000 0.209 84 L C 2.549 179.336 176.870 -0.139 0.000 1.083 84 L CA 1.632 56.345 54.840 -0.211 0.000 0.752 84 L CB -0.648 41.264 42.059 -0.244 0.000 0.899 84 L HN 0.391 nan 8.230 nan 0.000 0.433 85 E N -0.432 119.694 120.200 -0.123 0.000 2.107 85 E HA -0.138 4.212 4.350 0.000 0.000 0.191 85 E C 2.138 178.688 176.600 -0.084 0.000 0.982 85 E CA 1.509 57.864 56.400 -0.076 0.000 0.809 85 E CB -0.049 29.619 29.700 -0.053 0.000 0.756 85 E HN 0.420 nan 8.360 nan 0.000 0.459 86 T N 1.547 116.028 114.554 -0.121 0.000 2.788 86 T HA -0.091 4.260 4.350 0.000 0.000 0.268 86 T C 1.776 176.409 174.700 -0.112 0.000 1.044 86 T CA 0.845 62.873 62.100 -0.120 0.000 1.139 86 T CB -0.027 68.738 68.868 -0.172 0.000 0.867 86 T HN 0.101 nan 8.240 nan 0.000 0.454 87 L N 0.617 121.759 121.223 -0.136 0.000 2.567 87 L HA 0.172 4.513 4.340 0.000 0.000 0.225 87 L C 0.721 177.555 176.870 -0.061 0.000 1.119 87 L CA 0.055 54.836 54.840 -0.099 0.000 0.871 87 L CB -0.314 41.671 42.059 -0.124 0.000 1.036 87 L HN 0.197 nan 8.230 nan 0.000 0.459 88 D N 1.367 121.731 120.400 -0.059 0.000 2.686 88 D HA -0.208 4.432 4.640 0.000 0.000 0.235 88 D C -0.079 176.202 176.300 -0.032 0.000 1.160 88 D CA 0.497 54.475 54.000 -0.036 0.000 0.645 88 D CB -0.940 39.847 40.800 -0.021 0.000 1.039 88 D HN 0.155 nan 8.370 nan 0.000 0.423 89 L N 0.580 121.773 121.223 -0.049 0.000 2.410 89 L HA 0.219 4.559 4.340 0.000 0.000 0.273 89 L C 1.032 177.890 176.870 -0.021 0.000 1.152 89 L CA 0.169 54.986 54.840 -0.040 0.000 0.855 89 L CB 0.734 42.755 42.059 -0.064 0.000 1.129 89 L HN 0.122 nan 8.230 nan 0.000 0.463 90 Q N 1.464 121.259 119.800 -0.008 0.000 2.451 90 Q HA 0.169 4.510 4.340 0.000 0.000 0.281 90 Q C -0.549 175.455 176.000 0.008 0.000 1.099 90 Q CA -0.770 55.036 55.803 0.005 0.000 0.806 90 Q CB 1.947 30.690 28.738 0.008 0.000 1.419 90 Q HN 0.588 nan 8.270 nan 0.000 0.427 91 D N 0.104 120.513 120.400 0.015 0.000 2.701 91 D HA -0.199 4.441 4.640 0.000 0.000 0.235 91 D C -1.150 175.157 176.300 0.011 0.000 1.155 91 D CA 1.089 55.098 54.000 0.015 0.000 0.649 91 D CB -0.494 40.313 40.800 0.012 0.000 1.050 91 D HN 0.649 nan 8.370 nan 0.000 0.425 92 A N -0.478 122.345 122.820 0.005 0.000 2.295 92 A HA 0.693 5.013 4.320 0.000 0.000 0.318 92 A C 0.038 177.610 177.584 -0.019 0.000 1.134 92 A CA -0.506 51.525 52.037 -0.011 0.000 0.827 92 A CB 1.626 20.605 19.000 -0.034 0.000 1.136 92 A HN 0.236 nan 8.150 nan 0.000 0.493 93 V N 2.444 122.334 119.914 -0.040 0.000 2.427 93 V HA 0.337 4.457 4.120 0.000 0.000 0.286 93 V C -0.227 175.817 176.094 -0.083 0.000 1.034 93 V CA -0.220 62.047 62.300 -0.055 0.000 0.893 93 V CB 1.125 32.896 31.823 -0.087 0.000 0.982 93 V HN 0.690 nan 8.190 nan 0.000 0.452 94 L N 5.504 126.680 121.223 -0.079 0.000 2.287 94 L HA 0.619 4.960 4.340 0.000 0.000 0.287 94 L C -0.707 176.071 176.870 -0.154 0.000 1.022 94 L CA -0.639 54.132 54.840 -0.115 0.000 0.814 94 L CB 1.759 43.761 42.059 -0.096 0.000 1.217 94 L HN 0.345 nan 8.230 nan 0.000 0.420 95 V N 2.319 122.129 119.914 -0.174 0.000 2.407 95 V HA 0.628 4.749 4.120 0.000 0.000 0.291 95 V C 0.457 176.528 176.094 -0.038 0.000 1.018 95 V CA -0.487 61.719 62.300 -0.158 0.000 0.842 95 V CB 1.583 33.258 31.823 -0.247 0.000 0.996 95 V HN 0.864 nan 8.190 nan 0.000 0.426 96 G N 2.942 111.779 108.800 0.061 0.000 2.420 96 G HA2 0.667 4.627 3.960 0.000 0.000 0.331 96 G HA3 0.667 4.627 3.960 0.000 0.000 0.331 96 G C -1.554 173.598 174.900 0.419 0.000 1.168 96 G CA -0.497 44.747 45.100 0.240 0.000 0.936 96 G HN 0.522 nan 8.290 nan 0.000 0.479 97 F N 2.594 122.738 119.950 0.323 0.000 2.449 97 F HA 0.543 5.070 4.527 0.000 0.000 0.342 97 F C 0.944 176.769 175.800 0.041 0.000 1.127 97 F CA 0.271 58.325 58.000 0.090 0.000 0.975 97 F CB 1.778 40.643 39.000 -0.224 0.000 1.146 97 F HN 0.802 nan 8.300 nan 0.000 0.444 98 S N 4.470 119.766 115.700 -0.674 0.000 4.150 98 S HA -0.406 4.065 4.470 0.000 0.000 0.551 98 S C 1.723 176.261 174.600 -0.105 0.000 1.874 98 S CA 2.150 60.066 58.200 -0.474 0.000 4.241 98 S CB -1.222 61.553 63.200 -0.708 0.000 0.292 98 S HN 0.863 nan 8.310 nan 0.000 0.469 99 M N 1.135 120.746 119.600 0.019 0.000 2.192 99 M HA -0.136 4.344 4.480 0.000 0.000 0.259 99 M C 2.242 178.653 176.300 0.185 0.000 1.071 99 M CA 2.010 57.421 55.300 0.185 0.000 1.082 99 M CB -0.938 31.776 32.600 0.191 0.000 1.373 99 M HN 0.728 nan 8.290 nan 0.000 0.408 100 G N -0.205 108.657 108.800 0.104 0.000 2.470 100 G HA2 -0.213 3.747 3.960 0.000 0.000 0.220 100 G HA3 -0.213 3.747 3.960 0.000 0.000 0.220 100 G C 1.463 176.449 174.900 0.142 0.000 1.121 100 G CA 1.418 46.596 45.100 0.130 0.000 0.766 100 G HN 0.579 nan 8.290 nan 0.000 0.553 101 T N -1.597 113.020 114.554 0.104 0.000 2.962 101 T HA 0.092 4.442 4.350 0.000 0.000 0.270 101 T C 2.342 176.983 174.700 -0.099 0.000 1.088 101 T CA 1.439 63.622 62.100 0.139 0.000 1.127 101 T CB -0.215 68.762 68.868 0.182 0.000 0.883 101 T HN 0.178 nan 8.240 nan 0.000 0.493 102 G N 1.230 109.871 108.800 -0.266 0.000 2.394 102 G HA2 -0.091 3.869 3.960 0.000 0.000 0.214 102 G HA3 -0.091 3.869 3.960 0.000 0.000 0.214 102 G C 1.473 176.361 174.900 -0.019 0.000 1.176 102 G CA 0.595 45.285 45.100 -0.684 0.000 0.786 102 G HN 0.513 nan 8.290 nan 0.000 0.533 103 E N 0.035 120.456 120.200 0.369 0.000 2.085 103 E HA -0.101 4.249 4.350 0.000 0.000 0.194 103 E C 2.765 179.561 176.600 0.326 0.000 0.994 103 E CA 1.005 57.668 56.400 0.438 0.000 0.801 103 E CB -0.322 29.592 29.700 0.356 0.000 0.743 103 E HN 0.253 nan 8.360 nan 0.000 0.453 104 V N 0.752 120.800 119.914 0.223 0.000 2.261 104 V HA -0.299 3.821 4.120 0.000 0.000 0.246 104 V C 2.213 178.509 176.094 0.336 0.000 1.047 104 V CA 1.947 64.376 62.300 0.215 0.000 1.015 104 V CB -0.895 30.940 31.823 0.020 0.000 0.642 104 V HN 0.386 nan 8.190 nan 0.000 0.446 105 A N 0.195 123.210 122.820 0.325 0.000 1.902 105 A HA -0.240 4.080 4.320 0.000 0.000 0.217 105 A C 2.307 180.047 177.584 0.260 0.000 1.181 105 A CA 2.140 54.334 52.037 0.261 0.000 0.623 105 A CB -0.518 18.458 19.000 -0.039 0.000 0.818 105 A HN 0.454 nan 8.150 nan 0.000 0.443 106 R N -1.402 119.279 120.500 0.300 0.000 2.092 106 R HA -0.122 4.218 4.340 0.000 0.000 0.231 106 R C 1.900 178.413 176.300 0.354 0.000 1.119 106 R CA 1.872 58.178 56.100 0.343 0.000 0.970 106 R CB -1.063 29.498 30.300 0.436 0.000 0.864 106 R HN 0.604 nan 8.270 nan 0.000 0.440 107 Y N -0.145 120.347 120.300 0.320 0.000 2.114 107 Y HA -0.190 4.360 4.550 0.000 0.000 0.284 107 Y C 1.945 178.046 175.900 0.336 0.000 1.143 107 Y CA 2.110 60.431 58.100 0.370 0.000 1.135 107 Y CB -0.474 38.110 38.460 0.206 0.000 0.980 107 Y HN -0.097 nan 8.280 nan 0.000 0.499 108 V N -0.518 119.570 119.914 0.289 0.000 2.332 108 V HA -0.309 3.811 4.120 0.000 0.000 0.248 108 V C 2.676 178.805 176.094 0.059 0.000 1.055 108 V CA 2.134 64.530 62.300 0.161 0.000 1.038 108 V CB -1.013 30.969 31.823 0.266 0.000 0.651 108 V HN 0.573 nan 8.190 nan 0.000 0.450 109 S N -0.637 115.122 115.700 0.097 0.000 2.345 109 S HA -0.184 4.286 4.470 0.000 0.000 0.220 109 S C 2.201 176.775 174.600 -0.043 0.000 1.031 109 S CA 2.187 60.414 58.200 0.045 0.000 0.996 109 S CB -0.227 63.021 63.200 0.080 0.000 0.882 109 S HN 0.611 nan 8.310 nan 0.000 0.445 110 S N -0.393 115.256 115.700 -0.085 0.000 2.377 110 S HA 0.097 4.567 4.470 0.000 0.000 0.223 110 S C 1.373 175.694 174.600 -0.466 0.000 1.030 110 S CA 1.022 59.043 58.200 -0.298 0.000 0.970 110 S CB -0.354 62.583 63.200 -0.437 0.000 0.830 110 S HN 0.730 nan 8.310 nan 0.000 0.473 111 Y N 1.072 121.179 120.300 -0.322 0.000 2.481 111 Y HA 0.407 4.957 4.550 0.000 0.000 0.258 111 Y C 1.502 177.227 175.900 -0.291 0.000 1.103 111 Y CA 0.126 57.996 58.100 -0.384 0.000 1.287 111 Y CB -0.018 37.984 38.460 -0.762 0.000 1.108 111 Y HN 0.353 nan 8.280 nan 0.000 0.529 112 G N 0.410 109.140 108.800 -0.116 0.000 2.757 112 G HA2 -0.207 3.754 3.960 0.000 0.000 0.638 112 G HA3 -0.207 3.754 3.960 0.000 0.000 0.638 112 G C 0.271 175.191 174.900 0.034 0.000 1.344 112 G CA -0.164 44.923 45.100 -0.022 0.000 0.855 112 G HN 0.382 nan 8.290 nan 0.000 0.537 113 T N -2.698 111.906 114.554 0.083 0.000 3.266 113 T HA 0.664 5.014 4.350 0.000 0.000 0.278 113 T C 1.917 176.685 174.700 0.113 0.000 1.010 113 T CA 1.027 63.207 62.100 0.134 0.000 0.909 113 T CB 0.780 69.723 68.868 0.125 0.000 1.122 113 T HN 2.029 nan 8.240 nan 0.000 0.536 114 A N 2.575 125.455 122.820 0.099 0.000 1.940 114 A HA -0.072 4.249 4.320 0.000 0.000 0.219 114 A C 2.411 180.045 177.584 0.084 0.000 1.176 114 A CA 1.039 53.124 52.037 0.079 0.000 0.631 114 A CB -0.420 18.622 19.000 0.070 0.000 0.814 114 A HN 0.543 nan 8.150 nan 0.000 0.446 115 R N -1.221 119.349 120.500 0.115 0.000 2.310 115 R HA 0.204 4.544 4.340 0.000 0.000 0.202 115 R C -0.564 175.781 176.300 0.075 0.000 0.933 115 R CA 0.027 56.179 56.100 0.088 0.000 1.054 115 R CB 0.239 30.596 30.300 0.093 0.000 0.985 115 R HN 0.321 nan 8.270 nan 0.000 0.489 116 I N -0.052 120.578 120.570 0.100 0.000 2.406 116 I HA 0.233 4.403 4.170 0.000 0.000 0.290 116 I C 0.868 177.023 176.117 0.063 0.000 0.999 116 I CA -0.537 60.814 61.300 0.085 0.000 1.124 116 I CB 1.368 39.456 38.000 0.147 0.000 1.289 116 I HN -0.050 nan 8.210 nan 0.000 0.441 117 A N 6.716 129.556 122.820 0.034 0.000 1.911 117 A HA 0.186 4.506 4.320 0.000 0.000 0.212 117 A C 0.815 178.407 177.584 0.014 0.000 1.189 117 A CA 0.951 52.998 52.037 0.017 0.000 0.639 117 A CB 0.335 19.330 19.000 -0.007 0.000 0.839 117 A HN 0.700 nan 8.150 nan 0.000 0.449 118 K N -1.270 119.140 120.400 0.018 0.000 2.533 118 K HA 0.553 4.873 4.320 0.000 0.000 0.272 118 K C -1.616 175.047 176.600 0.105 0.000 0.985 118 K CA -0.574 55.751 56.287 0.062 0.000 0.876 118 K CB 2.664 35.113 32.500 -0.086 0.000 1.452 118 K HN 0.227 nan 8.250 nan 0.000 0.439 119 V N -2.111 117.910 119.914 0.178 0.000 2.789 119 V HA 0.954 5.074 4.120 0.000 0.000 0.311 119 V C -1.212 174.796 176.094 -0.143 0.000 1.073 119 V CA -0.826 61.443 62.300 -0.052 0.000 0.921 119 V CB 1.565 33.292 31.823 -0.159 0.000 1.009 119 V HN 0.876 nan 8.190 nan 0.000 0.426 120 A N 3.686 126.286 122.820 -0.366 0.000 2.374 120 A HA 0.931 5.251 4.320 0.000 0.000 0.305 120 A C -1.379 175.943 177.584 -0.437 0.000 1.053 120 A CA -0.423 51.406 52.037 -0.347 0.000 0.726 120 A CB 1.316 20.230 19.000 -0.144 0.000 1.229 120 A HN 0.899 nan 8.150 nan 0.000 0.431 121 F N 2.527 122.486 119.950 0.016 0.000 2.434 121 F HA 0.496 5.023 4.527 0.000 0.000 0.355 121 F C -0.226 175.616 175.800 0.069 0.000 1.115 121 F CA -0.402 57.657 58.000 0.098 0.000 1.010 121 F CB 1.507 40.649 39.000 0.238 0.000 1.234 121 F HN 0.336 nan 8.300 nan 0.000 0.439 122 L N 3.367 124.716 121.223 0.210 0.000 2.296 122 L HA 0.682 5.022 4.340 0.000 0.000 0.286 122 L C 0.630 177.431 176.870 -0.115 0.000 1.023 122 L CA -1.333 53.577 54.840 0.116 0.000 0.812 122 L CB 1.620 43.837 42.059 0.263 0.000 1.223 122 L HN 0.827 nan 8.230 nan 0.000 0.421 123 A N 2.518 125.182 122.820 -0.260 0.000 2.519 123 A HA -0.159 4.161 4.320 0.000 0.000 0.297 123 A C 0.574 177.992 177.584 -0.277 0.000 1.472 123 A CA 0.445 52.090 52.037 -0.653 0.000 0.739 123 A CB -1.930 16.456 19.000 -1.023 0.000 1.096 123 A HN 0.678 nan 8.150 nan 0.000 0.414 124 S N -0.486 115.292 115.700 0.129 0.000 2.579 124 S HA 0.409 4.880 4.470 0.000 0.000 0.275 124 S C 1.631 176.279 174.600 0.080 0.000 1.345 124 S CA 0.056 58.335 58.200 0.131 0.000 1.031 124 S CB 0.790 64.162 63.200 0.287 0.000 0.892 124 S HN 0.510 nan 8.310 nan 0.000 0.529 125 L N 0.613 121.811 121.223 -0.041 0.000 2.209 125 L HA 0.068 4.408 4.340 0.000 0.000 0.207 125 L C 0.801 177.659 176.870 -0.020 0.000 1.094 125 L CA 0.721 55.566 54.840 0.009 0.000 0.790 125 L CB -0.261 41.830 42.059 0.053 0.000 0.932 125 L HN 0.557 nan 8.230 nan 0.000 0.447 126 E N 0.134 120.169 120.200 -0.275 0.000 2.436 126 E HA -0.050 4.301 4.350 0.000 0.000 0.262 126 E C -1.682 174.761 176.600 -0.262 0.000 1.063 126 E CA -0.750 55.386 56.400 -0.439 0.000 0.944 126 E CB 0.286 29.144 29.700 -1.403 0.000 0.950 126 E HN -0.043 nan 8.360 nan 0.000 0.444 127 P HA 0.086 nan 4.420 nan 0.000 0.224 127 P C -0.656 176.776 177.300 0.221 0.000 1.159 127 P CA 0.468 63.521 63.100 -0.079 0.000 0.824 127 P CB 0.511 32.204 31.700 -0.012 0.000 0.833 128 F N -0.364 119.606 119.950 0.033 0.000 3.306 128 F HA 0.232 4.759 4.527 0.001 0.000 0.370 128 F C -0.091 175.754 175.800 0.075 0.000 1.251 128 F CA -1.376 56.653 58.000 0.049 0.000 1.276 128 F CB 0.082 39.085 39.000 0.004 0.000 1.682 128 F HN -0.376 nan 8.300 nan 0.000 0.697 129 L N 4.361 125.684 121.223 0.168 0.000 2.465 129 L HA 0.237 4.577 4.340 0.000 0.000 0.224 129 L C 0.296 177.124 176.870 -0.070 0.000 1.145 129 L CA 0.941 55.829 54.840 0.080 0.000 0.834 129 L CB -0.450 41.761 42.059 0.252 0.000 0.944 129 L HN 0.545 nan 8.230 nan 0.000 0.451 130 L N 0.820 121.780 121.223 -0.438 0.000 2.360 130 L HA 0.124 4.464 4.340 0.000 0.000 0.276 130 L C 0.375 176.944 176.870 -0.501 0.000 1.121 130 L CA 0.329 54.896 54.840 -0.455 0.000 0.845 130 L CB 0.219 41.948 42.059 -0.551 0.000 1.143 130 L HN 0.040 nan 8.230 nan 0.000 0.452 131 K N 3.704 123.969 120.400 -0.226 0.000 2.316 131 K HA 0.387 4.707 4.320 0.000 0.000 0.289 131 K C -0.326 176.181 176.600 -0.154 0.000 1.070 131 K CA -0.056 56.120 56.287 -0.186 0.000 0.928 131 K CB 0.337 32.765 32.500 -0.120 0.000 1.039 131 K HN 0.870 nan 8.250 nan 0.000 0.480 132 T N -0.335 114.138 114.554 -0.135 0.000 2.693 132 T HA 0.253 4.603 4.350 0.000 0.000 0.278 132 T C 0.434 175.117 174.700 -0.029 0.000 0.994 132 T CA -0.736 61.328 62.100 -0.060 0.000 1.033 132 T CB 0.962 69.824 68.868 -0.010 0.000 1.342 132 T HN 0.364 nan 8.240 nan 0.000 0.538 133 D N 0.087 120.486 120.400 -0.003 0.000 2.137 133 D HA 0.002 4.642 4.640 0.000 0.000 0.202 133 D C 1.483 177.791 176.300 0.014 0.000 0.970 133 D CA 1.218 55.219 54.000 0.002 0.000 0.837 133 D CB -0.264 40.540 40.800 0.006 0.000 0.981 133 D HN 0.737 nan 8.370 nan 0.000 0.475 134 D N -0.350 120.072 120.400 0.036 0.000 2.277 134 D HA -0.101 4.539 4.640 0.000 0.000 0.208 134 D C 0.099 176.441 176.300 0.071 0.000 0.962 134 D CA 0.487 54.520 54.000 0.055 0.000 0.865 134 D CB 0.111 40.957 40.800 0.077 0.000 0.939 134 D HN -0.079 nan 8.370 nan 0.000 0.510 135 N N -0.444 118.288 118.700 0.053 0.000 2.844 135 N HA 0.214 4.954 4.740 0.000 0.000 0.268 135 N C -2.192 173.290 175.510 -0.047 0.000 1.574 135 N CA -1.587 51.479 53.050 0.027 0.000 0.838 135 N CB 1.456 39.960 38.487 0.028 0.000 1.177 135 N HN -0.102 nan 8.380 nan 0.000 0.495 136 P HA -0.032 nan 4.420 nan 0.000 0.226 136 P C -0.018 177.252 177.300 -0.049 0.000 1.153 136 P CA 0.909 63.984 63.100 -0.040 0.000 0.777 136 P CB 0.499 32.184 31.700 -0.024 0.000 0.794 137 D N 0.113 120.489 120.400 -0.041 0.000 2.363 137 D HA 0.025 4.666 4.640 0.000 0.000 0.220 137 D C 1.437 177.699 176.300 -0.063 0.000 0.994 137 D CA 0.406 54.383 54.000 -0.040 0.000 0.890 137 D CB -0.311 40.480 40.800 -0.015 0.000 0.906 137 D HN 0.151 nan 8.370 nan 0.000 0.530 138 G N 0.237 108.972 108.800 -0.109 0.000 2.630 138 G HA2 0.214 4.175 3.960 0.000 0.000 0.236 138 G HA3 0.214 4.175 3.960 0.000 0.000 0.236 138 G C 1.091 175.933 174.900 -0.097 0.000 1.248 138 G CA 0.192 45.206 45.100 -0.144 0.000 0.844 138 G HN 0.128 nan 8.290 nan 0.000 0.588 139 A N 0.835 123.619 122.820 -0.059 0.000 1.930 139 A HA 0.616 4.936 4.320 0.000 0.000 0.215 139 A C 1.388 178.860 177.584 -0.186 0.000 1.176 139 A CA 1.928 53.907 52.037 -0.097 0.000 0.632 139 A CB -0.175 18.790 19.000 -0.059 0.000 0.819 139 A HN 2.032 nan 8.150 nan 0.000 0.445 140 A N -1.392 121.351 122.820 -0.128 0.000 2.608 140 A HA 0.649 4.969 4.320 0.000 0.000 0.292 140 A C -3.200 174.369 177.584 -0.025 0.000 1.066 140 A CA -1.338 50.568 52.037 -0.218 0.000 0.676 140 A CB 0.838 19.436 19.000 -0.670 0.000 1.277 140 A HN 0.024 nan 8.150 nan 0.000 0.413 141 P HA 0.218 nan 4.420 nan 0.000 0.276 141 P C 0.436 177.769 177.300 0.054 0.000 1.261 141 P CA -0.277 62.814 63.100 -0.015 0.000 0.800 141 P CB 0.925 32.608 31.700 -0.028 0.000 1.066 142 K N 0.739 121.127 120.400 -0.020 0.000 2.113 142 K HA -0.202 4.119 4.320 0.000 0.000 0.208 142 K C 1.765 178.403 176.600 0.063 0.000 1.047 142 K CA 1.732 57.997 56.287 -0.037 0.000 0.928 142 K CB -0.154 32.293 32.500 -0.088 0.000 0.716 142 K HN 0.389 nan 8.250 nan 0.000 0.446 143 E N 0.311 120.535 120.200 0.039 0.000 2.160 143 E HA -0.245 4.105 4.350 0.000 0.000 0.195 143 E C 1.936 178.552 176.600 0.027 0.000 0.991 143 E CA 1.130 57.548 56.400 0.030 0.000 0.810 143 E CB -0.744 28.968 29.700 0.019 0.000 0.742 143 E HN 0.452 nan 8.360 nan 0.000 0.466 144 F N 1.424 121.286 119.950 -0.147 0.000 2.102 144 F HA -0.143 4.384 4.527 -0.000 0.000 0.298 144 F C 1.969 177.610 175.800 -0.265 0.000 1.105 144 F CA 1.300 59.141 58.000 -0.265 0.000 1.239 144 F CB -0.326 38.393 39.000 -0.470 0.000 0.991 144 F HN -0.157 nan 8.300 nan 0.000 0.474 145 F N 0.787 120.719 119.950 -0.031 0.000 2.259 145 F HA -0.106 4.422 4.527 0.001 0.000 0.298 145 F C 2.250 177.964 175.800 -0.143 0.000 1.088 145 F CA 1.205 59.150 58.000 -0.093 0.000 1.358 145 F CB -0.928 38.148 39.000 0.127 0.000 1.040 145 F HN -0.048 nan 8.300 nan 0.000 0.505 146 D N 0.017 120.453 120.400 0.061 0.000 2.144 146 D HA -0.123 4.517 4.640 0.000 0.000 0.199 146 D C 2.532 178.774 176.300 -0.096 0.000 0.984 146 D CA 1.428 55.420 54.000 -0.014 0.000 0.834 146 D CB -0.873 39.925 40.800 -0.003 0.000 0.955 146 D HN 0.332 nan 8.370 nan 0.000 0.465 147 G N 0.947 109.662 108.800 -0.142 0.000 2.422 147 G HA2 -0.183 3.777 3.960 0.000 0.000 0.218 147 G HA3 -0.183 3.777 3.960 0.000 0.000 0.218 147 G C 1.574 176.353 174.900 -0.203 0.000 1.146 147 G CA 0.182 45.185 45.100 -0.163 0.000 0.769 147 G HN 0.163 nan 8.290 nan 0.000 0.547 148 I N 0.956 121.351 120.570 -0.291 0.000 2.252 148 I HA -0.089 4.082 4.170 0.000 0.000 0.245 148 I C 2.985 178.904 176.117 -0.331 0.000 1.102 148 I CA 0.556 61.704 61.300 -0.253 0.000 1.385 148 I CB -1.190 36.677 38.000 -0.221 0.000 1.064 148 I HN 0.024 nan 8.210 nan 0.000 0.414 149 V N 1.589 121.328 119.914 -0.292 0.000 2.287 149 V HA -0.299 3.822 4.120 0.000 0.000 0.248 149 V C 2.843 178.773 176.094 -0.274 0.000 1.053 149 V CA 2.053 64.166 62.300 -0.311 0.000 1.027 149 V CB -1.210 30.471 31.823 -0.236 0.000 0.646 149 V HN 0.475 nan 8.190 nan 0.000 0.447 150 A N -0.319 122.383 122.820 -0.195 0.000 1.972 150 A HA -0.073 4.247 4.320 0.000 0.000 0.219 150 A C 2.382 179.874 177.584 -0.154 0.000 1.169 150 A CA 1.988 53.934 52.037 -0.151 0.000 0.635 150 A CB -0.669 18.270 19.000 -0.102 0.000 0.810 150 A HN 0.591 nan 8.150 nan 0.000 0.446 151 A N -0.585 122.136 122.820 -0.165 0.000 1.930 151 A HA 0.055 4.376 4.320 0.000 0.000 0.217 151 A C 2.190 179.632 177.584 -0.238 0.000 1.175 151 A CA 1.631 53.603 52.037 -0.109 0.000 0.627 151 A CB -0.766 18.258 19.000 0.040 0.000 0.815 151 A HN 0.360 nan 8.150 nan 0.000 0.443 152 V N 0.316 119.923 119.914 -0.512 0.000 2.358 152 V HA -0.246 3.875 4.120 0.000 0.000 0.246 152 V C 2.339 178.221 176.094 -0.352 0.000 1.047 152 V CA 2.222 64.149 62.300 -0.621 0.000 1.035 152 V CB -0.651 30.734 31.823 -0.730 0.000 0.658 152 V HN 0.522 nan 8.190 nan 0.000 0.452 153 K N 0.245 120.484 120.400 -0.269 0.000 2.283 153 K HA -0.052 4.268 4.320 0.000 0.000 0.202 153 K C 2.172 178.699 176.600 -0.122 0.000 1.048 153 K CA 1.264 57.446 56.287 -0.175 0.000 0.948 153 K CB -0.261 32.148 32.500 -0.151 0.000 0.742 153 K HN 0.496 nan 8.250 nan 0.000 0.458 154 A N 1.055 123.808 122.820 -0.112 0.000 1.970 154 A HA -0.085 4.236 4.320 0.000 0.000 0.216 154 A C 0.483 178.046 177.584 -0.035 0.000 1.170 154 A CA 1.033 53.035 52.037 -0.058 0.000 0.645 154 A CB 0.299 19.276 19.000 -0.038 0.000 0.816 154 A HN 0.270 nan 8.150 nan 0.000 0.447 155 D N -1.864 118.500 120.400 -0.059 0.000 2.329 155 D HA 0.024 4.664 4.640 0.000 0.000 0.217 155 D C 0.797 177.027 176.300 -0.116 0.000 1.317 155 D CA -0.138 53.851 54.000 -0.019 0.000 0.928 155 D CB 0.032 40.878 40.800 0.075 0.000 1.544 155 D HN 0.330 nan 8.370 nan 0.000 0.499 156 R N 1.660 121.946 120.500 -0.357 0.000 2.115 156 R HA -0.114 4.226 4.340 0.000 0.000 0.230 156 R C 0.745 176.560 176.300 -0.810 0.000 1.111 156 R CA 0.971 56.671 56.100 -0.667 0.000 0.976 156 R CB -0.480 29.361 30.300 -0.764 0.000 0.870 156 R HN 0.294 nan 8.270 nan 0.000 0.445 157 Y N 1.571 121.813 120.300 -0.097 0.000 2.200 157 Y HA 0.008 4.558 4.550 0.000 0.000 0.290 157 Y C 2.868 179.009 175.900 0.401 0.000 1.137 157 Y CA 1.147 59.392 58.100 0.242 0.000 1.163 157 Y CB -0.513 38.174 38.460 0.378 0.000 0.988 157 Y HN 0.219 nan 8.280 nan 0.000 0.518 158 A N -0.421 122.616 122.820 0.361 0.000 1.968 158 A HA -0.151 4.170 4.320 0.000 0.000 0.217 158 A C 2.084 179.808 177.584 0.233 0.000 1.169 158 A CA 1.025 53.238 52.037 0.292 0.000 0.638 158 A CB -1.284 17.835 19.000 0.198 0.000 0.812 158 A HN 0.500 nan 8.150 nan 0.000 0.446 159 F N -0.063 119.868 119.950 -0.032 0.000 2.161 159 F HA -0.243 4.284 4.527 0.001 0.000 0.300 159 F C 1.943 177.786 175.800 0.072 0.000 1.089 159 F CA 1.735 59.700 58.000 -0.059 0.000 1.282 159 F CB -0.372 38.478 39.000 -0.250 0.000 1.010 159 F HN 0.316 nan 8.300 nan 0.000 0.485 160 Y N 0.671 121.115 120.300 0.240 0.000 2.274 160 Y HA -0.182 4.368 4.550 0.000 0.000 0.290 160 Y C 2.671 178.755 175.900 0.307 0.000 1.145 160 Y CA 1.443 59.632 58.100 0.149 0.000 1.203 160 Y CB -1.729 36.875 38.460 0.240 0.000 0.984 160 Y HN 0.048 nan 8.280 nan 0.000 0.533 161 T N -0.737 114.125 114.554 0.513 0.000 2.674 161 T HA -0.160 4.191 4.350 0.000 0.000 0.265 161 T C 2.317 177.159 174.700 0.236 0.000 1.039 161 T CA 1.644 63.982 62.100 0.397 0.000 1.150 161 T CB -0.926 68.092 68.868 0.250 0.000 0.864 161 T HN 0.544 nan 8.240 nan 0.000 0.427 162 G N 0.209 109.067 108.800 0.096 0.000 2.448 162 G HA2 -0.114 3.847 3.960 0.000 0.000 0.218 162 G HA3 -0.114 3.847 3.960 0.000 0.000 0.218 162 G C 1.352 176.242 174.900 -0.018 0.000 1.135 162 G CA 0.173 45.293 45.100 0.033 0.000 0.784 162 G HN 0.467 nan 8.290 nan 0.000 0.543 163 F N 0.843 120.599 119.950 -0.323 0.000 2.134 163 F HA 0.033 4.561 4.527 0.000 0.000 0.299 163 F C 2.080 177.776 175.800 -0.174 0.000 1.097 163 F CA 1.188 58.963 58.000 -0.375 0.000 1.264 163 F CB -0.093 38.498 39.000 -0.683 0.000 1.001 163 F HN 0.107 nan 8.300 nan 0.000 0.479 164 F N 0.444 120.493 119.950 0.164 0.000 2.325 164 F HA -0.062 4.465 4.527 -0.000 0.000 0.299 164 F C 2.252 178.144 175.800 0.153 0.000 1.090 164 F CA 1.228 59.285 58.000 0.096 0.000 1.392 164 F CB -1.410 37.728 39.000 0.230 0.000 1.053 164 F HN 0.058 nan 8.300 nan 0.000 0.521 165 N N 0.456 119.316 118.700 0.267 0.000 2.069 165 N HA -0.191 4.549 4.740 0.000 0.000 0.191 165 N C 1.422 177.017 175.510 0.143 0.000 1.031 165 N CA 1.911 55.079 53.050 0.197 0.000 0.852 165 N CB -0.187 38.377 38.487 0.128 0.000 1.018 165 N HN 0.041 nan 8.380 nan 0.000 0.423 166 D N -0.841 119.586 120.400 0.044 0.000 2.149 166 D HA -0.093 4.548 4.640 0.000 0.000 0.201 166 D C 1.503 177.794 176.300 -0.016 0.000 0.972 166 D CA 0.425 54.418 54.000 -0.012 0.000 0.835 166 D CB -0.442 40.302 40.800 -0.093 0.000 0.966 166 D HN 0.286 nan 8.370 nan 0.000 0.476 167 F N 0.301 120.079 119.950 -0.287 0.000 2.126 167 F HA -0.245 4.282 4.527 0.000 0.000 0.299 167 F C 1.370 177.065 175.800 -0.174 0.000 1.096 167 F CA 1.405 59.205 58.000 -0.334 0.000 1.255 167 F CB -0.070 38.624 39.000 -0.510 0.000 0.997 167 F HN -0.045 nan 8.300 nan 0.000 0.479 168 Y N 0.022 120.560 120.300 0.395 0.000 2.485 168 Y HA 0.235 4.785 4.550 0.000 0.000 0.260 168 Y C 0.369 176.374 175.900 0.174 0.000 1.173 168 Y CA -0.599 57.675 58.100 0.290 0.000 1.252 168 Y CB -0.884 37.746 38.460 0.284 0.000 1.123 168 Y HN -0.038 nan 8.280 nan 0.000 0.524 169 N N 0.559 119.403 118.700 0.241 0.000 2.688 169 N HA -0.218 4.522 4.740 0.000 0.000 0.258 169 N C 0.622 176.235 175.510 0.171 0.000 1.016 169 N CA 0.570 53.718 53.050 0.163 0.000 0.747 169 N CB -1.373 37.193 38.487 0.130 0.000 0.895 169 N HN 0.428 nan 8.380 nan 0.000 0.543 170 L N -0.254 121.077 121.223 0.181 0.000 2.191 170 L HA -0.180 4.160 4.340 0.000 0.000 0.212 170 L C 2.073 179.001 176.870 0.097 0.000 1.103 170 L CA 1.536 56.464 54.840 0.146 0.000 0.769 170 L CB -0.284 41.863 42.059 0.147 0.000 0.908 170 L HN 0.376 nan 8.230 nan 0.000 0.438 171 D N -0.127 120.324 120.400 0.086 0.000 2.263 171 D HA -0.220 4.420 4.640 0.000 0.000 0.208 171 D C 1.549 177.885 176.300 0.060 0.000 0.971 171 D CA 1.224 55.261 54.000 0.063 0.000 0.867 171 D CB -0.077 40.756 40.800 0.054 0.000 0.929 171 D HN 0.435 nan 8.370 nan 0.000 0.492 172 E N -0.763 119.481 120.200 0.073 0.000 2.201 172 E HA 0.101 4.451 4.350 0.000 0.000 0.193 172 E C 1.217 177.862 176.600 0.075 0.000 0.957 172 E CA 0.130 56.573 56.400 0.071 0.000 0.858 172 E CB 0.232 29.982 29.700 0.083 0.000 0.816 172 E HN 0.146 nan 8.360 nan 0.000 0.475 173 N N 0.427 119.184 118.700 0.094 0.000 2.227 173 N HA 0.050 4.791 4.740 0.000 0.000 0.196 173 N C 0.034 175.582 175.510 0.064 0.000 1.142 173 N CA -0.098 53.007 53.050 0.091 0.000 0.887 173 N CB 0.649 39.223 38.487 0.145 0.000 1.022 173 N HN 0.057 nan 8.380 nan 0.000 0.500 174 L N 1.221 122.477 121.223 0.055 0.000 2.534 174 L HA 0.296 4.637 4.340 0.000 0.000 0.271 174 L C 1.244 178.124 176.870 0.016 0.000 1.178 174 L CA 0.938 55.793 54.840 0.025 0.000 0.907 174 L CB -0.126 41.948 42.059 0.026 0.000 1.164 174 L HN 0.456 nan 8.230 nan 0.000 0.482 175 G N 1.918 110.721 108.800 0.005 0.000 2.199 175 G HA2 -0.365 3.595 3.960 0.000 0.000 0.254 175 G HA3 -0.365 3.595 3.960 0.000 0.000 0.254 175 G C 0.618 175.524 174.900 0.010 0.000 0.982 175 G CA 1.055 46.158 45.100 0.005 0.000 0.632 175 G HN 0.971 nan 8.290 nan 0.000 0.529 176 T N -2.680 111.884 114.554 0.016 0.000 3.397 176 T HA 0.301 4.651 4.350 0.000 0.000 0.233 176 T C 1.837 176.543 174.700 0.010 0.000 0.969 176 T CA 0.783 62.889 62.100 0.009 0.000 1.316 176 T CB 0.078 68.951 68.868 0.007 0.000 1.175 176 T HN 0.197 nan 8.240 nan 0.000 0.381 177 R N 0.463 120.976 120.500 0.021 0.000 2.276 177 R HA 0.539 4.879 4.340 0.000 0.000 0.196 177 R C 0.064 176.441 176.300 0.128 0.000 0.961 177 R CA 0.219 56.333 56.100 0.024 0.000 1.024 177 R CB 0.254 30.549 30.300 -0.007 0.000 0.940 177 R HN 0.446 nan 8.270 nan 0.000 0.480 178 I N 0.792 121.422 120.570 0.100 0.000 2.644 178 I HA 0.123 4.294 4.170 0.000 0.000 0.291 178 I C -0.587 175.518 176.117 -0.020 0.000 1.180 178 I CA -0.678 60.668 61.300 0.078 0.000 1.040 178 I CB 1.931 39.844 38.000 -0.145 0.000 1.255 178 I HN 0.010 nan 8.210 nan 0.000 0.422 179 S N 4.223 119.911 115.700 -0.021 0.000 2.603 179 S HA 0.288 4.758 4.470 0.000 0.000 0.268 179 S C 0.774 175.299 174.600 -0.126 0.000 1.317 179 S CA -0.374 57.795 58.200 -0.052 0.000 1.012 179 S CB 1.494 64.685 63.200 -0.016 0.000 0.926 179 S HN 0.775 nan 8.310 nan 0.000 0.539 180 E N 0.838 120.983 120.200 -0.092 0.000 2.153 180 E HA -0.181 4.169 4.350 0.000 0.000 0.194 180 E C 1.688 178.207 176.600 -0.135 0.000 0.988 180 E CA 1.512 57.850 56.400 -0.103 0.000 0.811 180 E CB -0.128 29.531 29.700 -0.069 0.000 0.746 180 E HN 0.760 nan 8.360 nan 0.000 0.466 181 E N 0.653 120.778 120.200 -0.125 0.000 2.072 181 E HA -0.135 4.215 4.350 0.000 0.000 0.191 181 E C 1.926 178.394 176.600 -0.220 0.000 0.985 181 E CA 1.149 57.468 56.400 -0.135 0.000 0.801 181 E CB -0.156 29.489 29.700 -0.092 0.000 0.750 181 E HN 0.259 nan 8.360 nan 0.000 0.452 182 A N 0.506 123.139 122.820 -0.310 0.000 1.969 182 A HA -0.132 4.188 4.320 0.000 0.000 0.218 182 A C 2.415 179.647 177.584 -0.585 0.000 1.169 182 A CA 1.177 52.871 52.037 -0.571 0.000 0.635 182 A CB -0.570 17.877 19.000 -0.921 0.000 0.810 182 A HN 0.148 nan 8.150 nan 0.000 0.445 183 V N 0.082 119.714 119.914 -0.470 0.000 2.358 183 V HA -0.216 3.904 4.120 0.000 0.000 0.246 183 V C 2.643 178.569 176.094 -0.280 0.000 1.047 183 V CA 2.242 64.295 62.300 -0.410 0.000 1.035 183 V CB -0.804 30.875 31.823 -0.242 0.000 0.658 183 V HN 0.656 nan 8.190 nan 0.000 0.452 184 R N 1.490 121.876 120.500 -0.190 0.000 2.096 184 R HA -0.159 4.181 4.340 0.000 0.000 0.235 184 R C 2.092 178.356 176.300 -0.059 0.000 1.127 184 R CA 2.062 58.109 56.100 -0.087 0.000 0.968 184 R CB -1.067 29.177 30.300 -0.093 0.000 0.861 184 R HN 0.631 nan 8.270 nan 0.000 0.440 185 N N -0.389 118.210 118.700 -0.168 0.000 2.120 185 N HA -0.130 4.610 4.740 0.000 0.000 0.188 185 N C 1.213 176.599 175.510 -0.207 0.000 1.024 185 N CA 1.752 54.704 53.050 -0.164 0.000 0.852 185 N CB -0.017 38.335 38.487 -0.224 0.000 1.003 185 N HN 0.250 nan 8.380 nan 0.000 0.424 186 S N 0.005 115.487 115.700 -0.362 0.000 2.368 186 S HA -0.142 4.328 4.470 0.000 0.000 0.225 186 S C 1.360 175.681 174.600 -0.464 0.000 1.030 186 S CA 1.027 58.904 58.200 -0.538 0.000 0.999 186 S CB -0.550 62.083 63.200 -0.945 0.000 0.844 186 S HN 0.576 nan 8.310 nan 0.000 0.459 187 W N 2.732 123.751 121.300 -0.469 0.000 2.338 187 W HA -0.135 4.526 4.660 0.002 0.000 0.304 187 W C 1.800 178.282 176.519 -0.062 0.000 1.212 187 W CA 1.589 58.881 57.345 -0.088 0.000 1.264 187 W CB -0.668 28.819 29.460 0.045 0.000 1.142 187 W HN 0.327 nan 8.180 nan 0.000 0.512 188 N N -1.079 117.746 118.700 0.207 0.000 2.104 188 N HA -0.201 4.539 4.740 0.000 0.000 0.190 188 N C 1.562 176.978 175.510 -0.156 0.000 1.024 188 N CA 2.136 55.227 53.050 0.069 0.000 0.853 188 N CB -0.512 38.047 38.487 0.119 0.000 1.008 188 N HN 0.070 nan 8.380 nan 0.000 0.424 189 T N 0.697 115.151 114.554 -0.167 0.000 2.708 189 T HA -0.130 4.220 4.350 0.000 0.000 0.266 189 T C 2.075 176.612 174.700 -0.271 0.000 1.037 189 T CA 1.241 63.233 62.100 -0.181 0.000 1.146 189 T CB -0.368 68.403 68.868 -0.160 0.000 0.865 189 T HN 0.334 nan 8.240 nan 0.000 0.435 190 A N 1.509 124.074 122.820 -0.425 0.000 1.908 190 A HA 0.100 4.420 4.320 0.000 0.000 0.218 190 A C 2.627 179.745 177.584 -0.777 0.000 1.181 190 A CA 1.904 53.480 52.037 -0.767 0.000 0.627 190 A CB -1.092 17.099 19.000 -1.350 0.000 0.818 190 A HN 0.522 nan 8.150 nan 0.000 0.445 191 A N 0.076 122.469 122.820 -0.712 0.000 2.015 191 A HA -0.021 4.299 4.320 0.000 0.000 0.219 191 A C 2.395 179.922 177.584 -0.095 0.000 1.163 191 A CA 2.005 53.851 52.037 -0.317 0.000 0.646 191 A CB -0.786 17.875 19.000 -0.565 0.000 0.806 191 A HN 1.027 nan 8.150 nan 0.000 0.448 192 S N -0.348 115.264 115.700 -0.146 0.000 2.489 192 S HA 0.240 4.710 4.470 0.000 0.000 0.228 192 S C 1.187 175.745 174.600 -0.069 0.000 0.995 192 S CA 0.469 58.629 58.200 -0.067 0.000 0.934 192 S CB -0.731 62.426 63.200 -0.071 0.000 0.771 192 S HN 0.667 nan 8.310 nan 0.000 0.522 193 G N 0.441 109.165 108.800 -0.126 0.000 2.599 193 G HA2 0.498 4.458 3.960 0.000 0.000 0.264 193 G HA3 0.498 4.458 3.960 0.000 0.000 0.264 193 G C 0.283 175.084 174.900 -0.165 0.000 1.200 193 G CA -0.360 44.629 45.100 -0.185 0.000 0.896 193 G HN 0.525 nan 8.290 nan 0.000 0.536 194 G N -0.825 107.819 108.800 -0.259 0.000 2.441 194 G HA2 0.344 4.305 3.960 0.000 0.000 0.243 194 G HA3 0.344 4.305 3.960 0.000 0.000 0.243 194 G C 0.772 175.563 174.900 -0.181 0.000 1.281 194 G CA 0.152 45.149 45.100 -0.172 0.000 0.854 194 G HN 0.720 nan 8.290 nan 0.000 0.560 195 F N 2.019 121.927 119.950 -0.069 0.000 2.126 195 F HA -0.042 4.485 4.527 0.000 0.000 0.299 195 F C 1.889 177.622 175.800 -0.111 0.000 1.096 195 F CA 1.150 59.094 58.000 -0.094 0.000 1.255 195 F CB -0.506 38.468 39.000 -0.044 0.000 0.997 195 F HN 0.392 nan 8.300 nan 0.000 0.479 196 F N 1.606 120.802 119.950 -1.256 0.000 2.113 196 F HA 0.054 4.581 4.527 0.000 0.000 0.297 196 F C 2.496 177.879 175.800 -0.694 0.000 1.103 196 F CA 1.386 58.829 58.000 -0.928 0.000 1.248 196 F CB -0.877 37.534 39.000 -0.982 0.000 0.999 196 F HN 0.083 nan 8.300 nan 0.000 0.475 197 A N 0.348 122.836 122.820 -0.553 0.000 1.978 197 A HA -0.108 4.213 4.320 0.000 0.000 0.220 197 A C 2.376 179.735 177.584 -0.374 0.000 1.170 197 A CA 1.693 53.224 52.037 -0.844 0.000 0.636 197 A CB -1.535 16.991 19.000 -0.789 0.000 0.810 197 A HN 0.492 nan 8.150 nan 0.000 0.448 198 A N -0.395 122.267 122.820 -0.263 0.000 1.908 198 A HA 0.133 4.453 4.320 0.000 0.000 0.218 198 A C 2.344 179.903 177.584 -0.042 0.000 1.181 198 A CA 2.163 54.230 52.037 0.050 0.000 0.627 198 A CB -0.715 18.276 19.000 -0.014 0.000 0.818 198 A HN 1.123 nan 8.150 nan 0.000 0.445 199 A N -1.462 121.175 122.820 -0.305 0.000 2.169 199 A HA 0.565 4.885 4.320 0.000 0.000 0.210 199 A C 2.148 179.451 177.584 -0.468 0.000 1.168 199 A CA 1.150 52.945 52.037 -0.402 0.000 0.813 199 A CB -0.378 18.378 19.000 -0.408 0.000 0.861 199 A HN 0.855 nan 8.150 nan 0.000 0.481 200 A N -0.224 122.277 122.820 -0.532 0.000 1.984 200 A HA 0.430 4.750 4.320 0.000 0.000 0.214 200 A C 2.319 179.744 177.584 -0.265 0.000 1.173 200 A CA 1.251 53.022 52.037 -0.444 0.000 0.673 200 A CB -0.664 18.035 19.000 -0.503 0.000 0.830 200 A HN 0.837 nan 8.150 nan 0.000 0.453 201 A N 0.756 123.477 122.820 -0.166 0.000 1.933 201 A HA -0.024 4.296 4.320 0.000 0.000 0.218 201 A C 0.053 177.248 177.584 -0.647 0.000 1.175 201 A CA 1.822 53.843 52.037 -0.026 0.000 0.628 201 A CB -1.556 17.722 19.000 0.462 0.000 0.814 201 A HN 0.430 nan 8.150 nan 0.000 0.444 202 P HA -0.086 nan 4.420 nan 0.000 0.220 202 P C 1.320 178.000 177.300 -1.032 0.000 1.148 202 P CA 1.575 63.450 63.100 -2.042 0.000 0.803 202 P CB -0.226 30.558 31.700 -1.526 0.000 0.782 203 T N -1.233 112.965 114.554 -0.593 0.000 2.833 203 T HA -0.134 4.216 4.350 0.000 0.000 0.269 203 T C 1.774 176.053 174.700 -0.702 0.000 1.054 203 T CA 2.013 63.819 62.100 -0.490 0.000 1.135 203 T CB -1.106 67.585 68.868 -0.294 0.000 0.869 203 T HN 0.335 nan 8.240 nan 0.000 0.466 204 T N -1.272 113.054 114.554 -0.381 0.000 3.055 204 T HA -0.081 4.269 4.350 0.000 0.000 0.265 204 T C 1.537 176.361 174.700 0.208 0.000 1.111 204 T CA 0.189 62.251 62.100 -0.064 0.000 1.118 204 T CB -0.413 68.569 68.868 0.191 0.000 0.909 204 T HN 0.363 nan 8.240 nan 0.000 0.501 205 W N 2.423 123.703 121.300 -0.034 0.000 2.374 205 W HA 0.066 4.726 4.660 0.000 0.000 0.288 205 W C 1.472 178.009 176.519 0.029 0.000 1.218 205 W CA 0.013 57.410 57.345 0.087 0.000 1.245 205 W CB -1.203 28.317 29.460 0.101 0.000 1.126 205 W HN 0.665 nan 8.180 nan 0.000 0.545 206 Y N -0.840 119.448 120.300 -0.020 0.000 2.746 206 Y HA 0.537 5.087 4.550 0.000 0.000 0.312 206 Y C 0.495 176.453 175.900 0.096 0.000 1.117 206 Y CA -1.054 57.000 58.100 -0.077 0.000 1.324 206 Y CB -1.355 36.809 38.460 -0.493 0.000 1.173 206 Y HN -0.402 nan 8.280 nan 0.000 0.529 207 T N 1.982 116.494 114.554 -0.071 0.000 2.946 207 T HA -0.088 4.263 4.350 0.000 0.000 0.311 207 T C -0.271 174.118 174.700 -0.518 0.000 1.063 207 T CA 0.300 62.190 62.100 -0.351 0.000 1.139 207 T CB 0.248 68.773 68.868 -0.573 0.000 0.994 207 T HN 0.403 nan 8.240 nan 0.000 0.547 208 D N 1.157 121.142 120.400 -0.691 0.000 2.316 208 D HA 0.181 4.821 4.640 0.000 0.000 0.245 208 D C -0.293 175.560 176.300 -0.745 0.000 1.171 208 D CA -0.589 52.844 54.000 -0.944 0.000 0.856 208 D CB 0.273 40.252 40.800 -1.368 0.000 1.090 208 D HN 0.401 nan 8.370 nan 0.000 0.476 209 F N 2.245 122.059 119.950 -0.226 0.000 2.639 209 F HA 0.301 4.828 4.527 0.000 0.000 0.302 209 F C 2.097 177.790 175.800 -0.179 0.000 1.097 209 F CA -0.406 57.476 58.000 -0.196 0.000 1.294 209 F CB 0.207 39.066 39.000 -0.234 0.000 1.027 209 F HN 0.247 nan 8.300 nan 0.000 0.550 210 R N 0.377 120.833 120.500 -0.073 0.000 2.120 210 R HA -0.080 4.261 4.340 0.000 0.000 0.234 210 R C 2.215 178.495 176.300 -0.033 0.000 1.123 210 R CA 1.216 57.291 56.100 -0.043 0.000 0.975 210 R CB -0.305 29.962 30.300 -0.054 0.000 0.866 210 R HN 0.280 nan 8.270 nan 0.000 0.446 211 A N 0.661 123.448 122.820 -0.056 0.000 2.123 211 A HA -0.057 4.263 4.320 0.000 0.000 0.214 211 A C 1.122 178.707 177.584 0.001 0.000 1.152 211 A CA 0.861 52.877 52.037 -0.035 0.000 0.728 211 A CB 0.115 19.079 19.000 -0.060 0.000 0.814 211 A HN 0.117 nan 8.150 nan 0.000 0.464 212 D N 0.091 120.510 120.400 0.032 0.000 2.213 212 D HA -0.000 4.640 4.640 0.000 0.000 0.205 212 D C 1.781 178.126 176.300 0.075 0.000 0.961 212 D CA 0.624 54.669 54.000 0.074 0.000 0.853 212 D CB -0.158 40.733 40.800 0.152 0.000 0.967 212 D HN 0.489 nan 8.370 nan 0.000 0.496 213 I N 1.504 122.106 120.570 0.053 0.000 2.208 213 I HA -0.206 3.964 4.170 0.000 0.000 0.245 213 I C -0.679 175.491 176.117 0.089 0.000 1.097 213 I CA 1.146 62.489 61.300 0.072 0.000 1.363 213 I CB -1.242 36.790 38.000 0.053 0.000 1.051 213 I HN -0.022 nan 8.210 nan 0.000 0.413 214 P HA -0.109 nan 4.420 nan 0.000 0.225 214 P C 1.054 178.390 177.300 0.060 0.000 1.148 214 P CA 1.213 64.345 63.100 0.054 0.000 0.779 214 P CB -0.092 31.627 31.700 0.032 0.000 0.780 215 R N -0.880 119.661 120.500 0.068 0.000 2.310 215 R HA 0.171 4.511 4.340 0.000 0.000 0.202 215 R C 0.519 176.881 176.300 0.103 0.000 0.933 215 R CA -0.044 56.097 56.100 0.069 0.000 1.054 215 R CB -0.264 30.068 30.300 0.055 0.000 0.985 215 R HN 0.259 nan 8.270 nan 0.000 0.489 216 I N 3.422 124.073 120.570 0.135 0.000 2.406 216 I HA -0.052 4.118 4.170 0.000 0.000 0.293 216 I C 0.268 176.470 176.117 0.142 0.000 1.101 216 I CA 0.161 61.569 61.300 0.180 0.000 1.334 216 I CB 0.549 38.700 38.000 0.252 0.000 1.421 216 I HN 0.100 nan 8.210 nan 0.000 0.513 217 D N 6.122 126.598 120.400 0.127 0.000 2.593 217 D HA 0.143 4.784 4.640 0.000 0.000 0.241 217 D C -0.112 176.248 176.300 0.101 0.000 1.257 217 D CA -0.116 53.944 54.000 0.100 0.000 0.828 217 D CB 0.058 40.904 40.800 0.076 0.000 1.049 217 D HN 0.228 nan 8.370 nan 0.000 0.490 218 V N -4.138 115.852 119.914 0.127 0.000 3.074 218 V HA 0.744 4.864 4.120 0.000 0.000 0.314 218 V C -2.832 173.355 176.094 0.155 0.000 1.117 218 V CA -2.547 59.825 62.300 0.119 0.000 1.014 218 V CB 1.169 33.060 31.823 0.114 0.000 1.057 218 V HN -0.287 nan 8.190 nan 0.000 0.438 219 P HA 0.458 nan 4.420 nan 0.000 0.264 219 P C -0.590 176.957 177.300 0.412 0.000 1.183 219 P CA 0.582 63.823 63.100 0.236 0.000 0.763 219 P CB 0.475 32.261 31.700 0.144 0.000 0.807 220 A N 2.973 126.027 122.820 0.389 0.000 2.435 220 A HA 0.726 5.046 4.320 0.000 0.000 0.304 220 A C -1.554 175.949 177.584 -0.135 0.000 1.064 220 A CA -0.621 51.561 52.037 0.242 0.000 0.727 220 A CB 1.163 20.319 19.000 0.260 0.000 1.284 220 A HN 0.517 nan 8.150 nan 0.000 0.415 221 L N 2.000 122.914 121.223 -0.516 0.000 2.362 221 L HA 0.807 5.147 4.340 0.000 0.000 0.275 221 L C -1.379 175.368 176.870 -0.204 0.000 0.998 221 L CA -0.287 54.157 54.840 -0.660 0.000 0.820 221 L CB 1.309 42.567 42.059 -1.334 0.000 1.270 221 L HN 0.587 nan 8.230 nan 0.000 0.415 222 I N 6.112 126.601 120.570 -0.135 0.000 2.418 222 I HA 0.496 4.666 4.170 0.000 0.000 0.287 222 I C -1.081 174.977 176.117 -0.099 0.000 1.008 222 I CA -0.494 60.783 61.300 -0.038 0.000 1.104 222 I CB 1.913 39.853 38.000 -0.101 0.000 1.264 222 I HN 0.561 nan 8.210 nan 0.000 0.438 223 L N 6.573 127.769 121.223 -0.045 0.000 2.408 223 L HA 0.643 4.983 4.340 0.000 0.000 0.268 223 L C -1.582 175.281 176.870 -0.011 0.000 0.986 223 L CA -0.318 54.454 54.840 -0.113 0.000 0.820 223 L CB 2.155 44.160 42.059 -0.091 0.000 1.303 223 L HN 0.642 nan 8.230 nan 0.000 0.411 224 H N 1.676 120.643 119.070 -0.172 0.000 3.046 224 H HA 0.627 5.183 4.556 0.000 0.000 0.361 224 H C -0.516 174.733 175.328 -0.132 0.000 1.235 224 H CA 0.012 55.994 56.048 -0.110 0.000 1.146 224 H CB 2.169 31.894 29.762 -0.060 0.000 1.859 224 H HN 0.777 nan 8.280 nan 0.000 0.548 225 G N 0.153 108.911 108.800 -0.070 0.000 2.377 225 G HA2 0.283 4.243 3.960 0.000 0.000 0.299 225 G HA3 0.283 4.243 3.960 0.000 0.000 0.299 225 G C 0.968 175.901 174.900 0.055 0.000 1.150 225 G CA 0.063 45.120 45.100 -0.072 0.000 0.847 225 G HN 0.747 nan 8.290 nan 0.000 0.501 226 T N -0.809 113.741 114.554 -0.008 0.000 3.085 226 T HA 0.055 4.405 4.350 0.000 0.000 0.263 226 T C 1.750 176.460 174.700 0.016 0.000 1.127 226 T CA 1.029 63.139 62.100 0.017 0.000 1.103 226 T CB 0.262 69.128 68.868 -0.004 0.000 0.921 226 T HN 0.560 nan 8.240 nan 0.000 0.510 227 G N 0.757 109.555 108.800 -0.003 0.000 3.523 227 G HA2 0.158 4.118 3.960 0.000 0.000 0.270 227 G HA3 0.158 4.118 3.960 0.000 0.000 0.270 227 G C -0.144 174.762 174.900 0.011 0.000 1.134 227 G CA -0.455 44.648 45.100 0.005 0.000 0.825 227 G HN 0.412 nan 8.290 nan 0.000 0.534 228 D N 0.700 121.120 120.400 0.033 0.000 2.382 228 D HA 0.112 4.752 4.640 0.000 0.000 0.259 228 D C 1.308 177.611 176.300 0.005 0.000 1.224 228 D CA -0.064 53.956 54.000 0.033 0.000 0.894 228 D CB 0.741 41.610 40.800 0.115 0.000 1.127 228 D HN 0.192 nan 8.370 nan 0.000 0.487 229 R N 1.887 122.364 120.500 -0.038 0.000 2.254 229 R HA 0.037 4.377 4.340 0.000 0.000 0.195 229 R C 1.588 177.824 176.300 -0.107 0.000 0.957 229 R CA 0.416 56.482 56.100 -0.055 0.000 1.024 229 R CB 0.399 30.675 30.300 -0.040 0.000 0.952 229 R HN 0.374 nan 8.270 nan 0.000 0.484 230 T N 0.759 115.186 114.554 -0.212 0.000 2.866 230 T HA 0.154 4.504 4.350 0.000 0.000 0.250 230 T C 0.727 175.264 174.700 -0.272 0.000 1.033 230 T CA 0.655 62.540 62.100 -0.359 0.000 1.145 230 T CB 0.243 68.594 68.868 -0.862 0.000 0.866 230 T HN 0.009 nan 8.240 nan 0.000 0.434 231 L N 2.679 123.769 121.223 -0.222 0.000 2.384 231 L HA 0.382 4.722 4.340 0.000 0.000 0.261 231 L C -2.807 174.125 176.870 0.103 0.000 1.024 231 L CA -2.276 52.549 54.840 -0.025 0.000 0.899 231 L CB 1.398 43.478 42.059 0.035 0.000 1.243 231 L HN -0.072 nan 8.230 nan 0.000 0.449 232 P HA -0.004 nan 4.420 nan 0.000 0.262 232 P C 1.110 178.384 177.300 -0.045 0.000 1.182 232 P CA 0.340 63.440 63.100 -0.000 0.000 0.761 232 P CB 0.991 32.664 31.700 -0.044 0.000 0.795 233 I N 3.558 124.083 120.570 -0.075 0.000 2.423 233 I HA -0.254 3.916 4.170 0.000 0.000 0.254 233 I C 1.887 177.908 176.117 -0.161 0.000 1.151 233 I CA 1.448 62.586 61.300 -0.271 0.000 1.421 233 I CB 0.016 37.943 38.000 -0.122 0.000 1.079 233 I HN 0.421 nan 8.210 nan 0.000 0.431 234 E N 0.000 120.154 120.200 -0.077 0.000 2.418 234 E HA -0.186 4.164 4.350 0.000 0.000 0.197 234 E C 0.856 177.427 176.600 -0.048 0.000 1.026 234 E CA 1.089 57.459 56.400 -0.049 0.000 0.862 234 E CB -0.571 29.108 29.700 -0.034 0.000 0.799 234 E HN 0.632 nan 8.360 nan 0.000 0.518 235 N N 0.250 118.915 118.700 -0.058 0.000 2.220 235 N HA 0.017 4.757 4.740 0.000 0.000 0.195 235 N C 0.972 176.465 175.510 -0.028 0.000 1.123 235 N CA 0.853 53.878 53.050 -0.041 0.000 0.874 235 N CB 0.936 39.400 38.487 -0.040 0.000 0.995 235 N HN 0.351 nan 8.380 nan 0.000 0.498 236 T N -3.172 111.344 114.554 -0.063 0.000 3.216 236 T HA 0.403 4.753 4.350 0.000 0.000 0.167 236 T C 1.931 176.625 174.700 -0.010 0.000 0.905 236 T CA 0.316 62.389 62.100 -0.044 0.000 1.042 236 T CB -0.715 68.126 68.868 -0.045 0.000 1.787 236 T HN -0.101 nan 8.240 nan 0.000 0.355 237 A N 1.762 124.494 122.820 -0.146 0.000 1.908 237 A HA -0.074 4.246 4.320 0.000 0.000 0.218 237 A C 2.524 180.193 177.584 0.143 0.000 1.181 237 A CA 1.802 53.888 52.037 0.082 0.000 0.627 237 A CB -0.904 18.087 19.000 -0.014 0.000 0.818 237 A HN 0.591 nan 8.150 nan 0.000 0.445 238 R N -0.793 119.737 120.500 0.050 0.000 2.115 238 R HA -0.049 4.291 4.340 0.000 0.000 0.230 238 R C 1.902 178.210 176.300 0.013 0.000 1.111 238 R CA 1.324 57.442 56.100 0.030 0.000 0.976 238 R CB -0.361 29.957 30.300 0.030 0.000 0.870 238 R HN 0.447 nan 8.270 nan 0.000 0.445 239 V N 0.251 120.188 119.914 0.038 0.000 2.488 239 V HA -0.175 3.945 4.120 0.000 0.000 0.246 239 V C 1.921 178.080 176.094 0.108 0.000 1.046 239 V CA 1.135 63.461 62.300 0.043 0.000 1.053 239 V CB -0.588 31.255 31.823 0.034 0.000 0.679 239 V HN 0.193 nan 8.190 nan 0.000 0.458 240 F N 1.207 121.127 119.950 -0.050 0.000 2.134 240 F HA -0.182 4.346 4.527 0.000 0.000 0.299 240 F C 2.436 178.201 175.800 -0.059 0.000 1.097 240 F CA 1.997 59.960 58.000 -0.063 0.000 1.264 240 F CB -1.003 37.953 39.000 -0.073 0.000 1.001 240 F HN 0.344 nan 8.300 nan 0.000 0.479 241 H N 0.289 119.264 119.070 -0.158 0.000 2.387 241 H HA -0.136 4.420 4.556 0.000 0.000 0.299 241 H C 1.927 177.106 175.328 -0.248 0.000 1.090 241 H CA 1.549 57.346 56.048 -0.418 0.000 1.332 241 H CB 0.155 29.355 29.762 -0.936 0.000 1.386 241 H HN 0.275 nan 8.280 nan 0.000 0.516 242 K N -0.053 120.230 120.400 -0.195 0.000 2.228 242 K HA 0.036 4.356 4.320 0.000 0.000 0.202 242 K C 2.196 178.739 176.600 -0.096 0.000 1.051 242 K CA 0.642 56.808 56.287 -0.202 0.000 0.960 242 K CB 0.231 32.653 32.500 -0.130 0.000 0.743 242 K HN 0.214 nan 8.250 nan 0.000 0.458 243 A N 0.653 123.472 122.820 -0.001 0.000 2.067 243 A HA 0.018 4.338 4.320 0.000 0.000 0.217 243 A C 0.946 178.560 177.584 0.050 0.000 1.156 243 A CA 0.635 52.700 52.037 0.047 0.000 0.683 243 A CB 0.194 19.264 19.000 0.117 0.000 0.808 243 A HN 0.196 nan 8.150 nan 0.000 0.455 244 L N 0.342 121.574 121.223 0.016 0.000 2.502 244 L HA 0.380 4.720 4.340 0.000 0.000 0.249 244 L C -2.123 174.703 176.870 -0.073 0.000 1.446 244 L CA -1.420 53.410 54.840 -0.016 0.000 0.887 244 L CB 1.678 43.718 42.059 -0.031 0.000 1.126 244 L HN -0.055 nan 8.230 nan 0.000 0.509 245 P HA -0.098 nan 4.420 nan 0.000 0.223 245 P C 1.126 178.406 177.300 -0.034 0.000 1.151 245 P CA 1.159 64.179 63.100 -0.133 0.000 0.787 245 P CB 0.303 31.910 31.700 -0.154 0.000 0.788 246 S N -0.749 114.951 115.700 -0.001 0.000 2.481 246 S HA 0.153 4.623 4.470 0.000 0.000 0.231 246 S C 1.253 175.890 174.600 0.062 0.000 0.996 246 S CA 0.045 58.267 58.200 0.037 0.000 0.942 246 S CB -0.927 62.300 63.200 0.044 0.000 0.768 246 S HN 0.189 nan 8.310 nan 0.000 0.520 247 A N 1.693 124.539 122.820 0.044 0.000 2.425 247 A HA 0.460 4.780 4.320 0.000 0.000 0.249 247 A C 0.240 177.865 177.584 0.069 0.000 1.084 247 A CA -0.379 51.684 52.037 0.043 0.000 0.781 247 A CB -0.038 18.930 19.000 -0.052 0.000 1.019 247 A HN 0.469 nan 8.150 nan 0.000 0.490 248 E N 0.526 120.753 120.200 0.046 0.000 2.415 248 E HA 0.186 4.536 4.350 0.000 0.000 0.263 248 E C -1.361 175.246 176.600 0.012 0.000 0.995 248 E CA 0.664 57.085 56.400 0.035 0.000 0.915 248 E CB 0.117 29.827 29.700 0.016 0.000 0.951 248 E HN 0.453 nan 8.360 nan 0.000 0.449 249 Y N 4.365 124.582 120.300 -0.138 0.000 2.338 249 Y HA 0.491 5.041 4.550 0.000 0.000 0.333 249 Y C -1.550 174.233 175.900 -0.195 0.000 0.968 249 Y CA -0.936 57.016 58.100 -0.247 0.000 1.123 249 Y CB 1.200 39.340 38.460 -0.532 0.000 1.165 249 Y HN 0.327 nan 8.280 nan 0.000 0.452 250 V N 6.222 125.725 119.914 -0.686 0.000 2.531 250 V HA 0.385 4.505 4.120 0.000 0.000 0.301 250 V C -0.907 174.825 176.094 -0.603 0.000 1.034 250 V CA -0.959 61.044 62.300 -0.494 0.000 0.865 250 V CB 1.817 33.488 31.823 -0.254 0.000 0.995 250 V HN 0.708 nan 8.190 nan 0.000 0.424 251 E N 3.295 123.219 120.200 -0.460 0.000 2.133 251 E HA 0.478 4.828 4.350 0.000 0.000 0.274 251 E C -1.164 175.338 176.600 -0.164 0.000 0.930 251 E CA -0.637 55.585 56.400 -0.296 0.000 0.770 251 E CB 2.538 32.113 29.700 -0.207 0.000 1.104 251 E HN 0.445 nan 8.360 nan 0.000 0.403 252 V N 3.396 123.228 119.914 -0.136 0.000 2.334 252 V HA 0.051 4.171 4.120 0.000 0.000 0.267 252 V C 0.237 176.260 176.094 -0.119 0.000 1.040 252 V CA -0.580 61.649 62.300 -0.118 0.000 0.866 252 V CB 0.719 32.452 31.823 -0.150 0.000 1.019 252 V HN 0.629 nan 8.190 nan 0.000 0.468 253 E N 4.016 124.178 120.200 -0.063 0.000 2.493 253 E HA 0.336 4.686 4.350 0.000 0.000 0.255 253 E C 1.293 177.870 176.600 -0.038 0.000 0.999 253 E CA 1.322 57.700 56.400 -0.037 0.000 0.934 253 E CB 0.229 29.926 29.700 -0.004 0.000 0.940 253 E HN 0.935 nan 8.360 nan 0.000 0.473 254 G N 2.762 111.538 108.800 -0.041 0.000 2.184 254 G HA2 -0.296 3.665 3.960 0.000 0.000 0.264 254 G HA3 -0.296 3.665 3.960 0.000 0.000 0.264 254 G C 0.447 175.294 174.900 -0.088 0.000 0.975 254 G CA 0.251 45.340 45.100 -0.018 0.000 0.642 254 G HN 0.937 nan 8.290 nan 0.000 0.536 255 A N 1.339 123.982 122.820 -0.295 0.000 2.407 255 A HA 0.712 5.033 4.320 0.000 0.000 0.248 255 A C -0.760 176.708 177.584 -0.193 0.000 1.082 255 A CA -0.299 51.407 52.037 -0.551 0.000 0.785 255 A CB 0.800 19.278 19.000 -0.871 0.000 1.020 255 A HN 0.310 nan 8.150 nan 0.000 0.489 256 P HA 0.129 nan 4.420 nan 0.000 0.302 256 P C 0.300 177.560 177.300 -0.066 0.000 1.307 256 P CA -0.048 63.048 63.100 -0.006 0.000 0.754 256 P CB 0.577 32.340 31.700 0.105 0.000 1.298 257 H N -0.480 118.451 119.070 -0.231 0.000 2.353 257 H HA 0.011 4.567 4.556 0.000 0.000 0.300 257 H C 1.520 176.635 175.328 -0.355 0.000 1.090 257 H CA 2.161 57.972 56.048 -0.396 0.000 1.327 257 H CB -0.968 28.415 29.762 -0.632 0.000 1.383 257 H HN 0.500 nan 8.280 nan 0.000 0.508 258 G N 0.562 109.116 108.800 -0.410 0.000 3.455 258 G HA2 0.205 4.166 3.960 0.000 0.000 0.250 258 G HA3 0.205 4.166 3.960 0.000 0.000 0.250 258 G C 0.689 175.674 174.900 0.142 0.000 1.071 258 G CA 0.242 45.215 45.100 -0.210 0.000 1.812 258 G HN 0.427 nan 8.290 nan 0.000 0.643 259 L N -1.684 119.545 121.223 0.009 0.000 2.552 259 L HA 0.280 4.620 4.340 0.000 0.000 0.227 259 L C 2.096 179.001 176.870 0.058 0.000 1.146 259 L CA 0.646 55.540 54.840 0.090 0.000 0.858 259 L CB -0.814 41.234 42.059 -0.018 0.000 0.969 259 L HN 0.212 nan 8.230 nan 0.000 0.451 260 L N -1.711 119.447 121.223 -0.109 0.000 2.131 260 L HA -0.172 4.168 4.340 0.000 0.000 0.210 260 L C 2.498 179.397 176.870 0.048 0.000 1.092 260 L CA 1.563 56.328 54.840 -0.126 0.000 0.759 260 L CB -0.510 41.282 42.059 -0.445 0.000 0.903 260 L HN 0.599 nan 8.230 nan 0.000 0.435 261 W N 0.931 122.218 121.300 -0.021 0.000 2.601 261 W HA -0.121 4.539 4.660 0.000 0.000 0.292 261 W C 2.654 179.185 176.519 0.019 0.000 1.153 261 W CA 1.608 58.955 57.345 0.002 0.000 1.448 261 W CB -0.199 29.265 29.460 0.007 0.000 1.113 261 W HN 0.252 nan 8.180 nan 0.000 0.548 262 T N -1.729 113.029 114.554 0.340 0.000 2.867 262 T HA -0.207 4.143 4.350 0.000 0.000 0.268 262 T C 0.530 175.201 174.700 -0.048 0.000 1.057 262 T CA 1.415 63.641 62.100 0.209 0.000 1.136 262 T CB -0.595 68.504 68.868 0.385 0.000 0.874 262 T HN 0.135 nan 8.240 nan 0.000 0.466 263 H N -0.057 119.013 119.070 -0.001 0.000 2.587 263 H HA 0.758 5.314 4.556 0.000 0.000 0.245 263 H C 1.509 176.803 175.328 -0.056 0.000 1.238 263 H CA -0.223 55.806 56.048 -0.030 0.000 0.963 263 H CB 0.104 29.861 29.762 -0.009 0.000 1.904 263 H HN 0.393 nan 8.280 nan 0.000 0.584 264 A N 0.437 123.223 122.820 -0.057 0.000 1.940 264 A HA -0.178 4.142 4.320 0.000 0.000 0.219 264 A C 2.116 179.668 177.584 -0.053 0.000 1.176 264 A CA 1.483 53.473 52.037 -0.078 0.000 0.631 264 A CB 0.049 18.924 19.000 -0.207 0.000 0.814 264 A HN 0.378 nan 8.150 nan 0.000 0.446 265 E N 0.031 120.187 120.200 -0.073 0.000 2.058 265 E HA -0.214 4.136 4.350 0.000 0.000 0.194 265 E C 1.936 178.531 176.600 -0.007 0.000 0.997 265 E CA 1.675 58.047 56.400 -0.047 0.000 0.801 265 E CB -0.351 29.312 29.700 -0.062 0.000 0.746 265 E HN 0.737 nan 8.360 nan 0.000 0.450 266 E N 0.400 120.612 120.200 0.020 0.000 2.077 266 E HA -0.111 4.239 4.350 0.000 0.000 0.193 266 E C 2.242 178.858 176.600 0.028 0.000 0.989 266 E CA 0.699 57.120 56.400 0.035 0.000 0.800 266 E CB -0.199 29.544 29.700 0.072 0.000 0.746 266 E HN 0.009 nan 8.360 nan 0.000 0.452 267 V N 1.635 121.572 119.914 0.038 0.000 2.307 267 V HA -0.247 3.874 4.120 0.000 0.000 0.245 267 V C 1.670 177.791 176.094 0.045 0.000 1.045 267 V CA 1.763 64.088 62.300 0.042 0.000 1.024 267 V CB -0.513 31.346 31.823 0.060 0.000 0.651 267 V HN 0.279 nan 8.190 nan 0.000 0.449 268 N N 0.075 118.796 118.700 0.035 0.000 2.120 268 N HA -0.133 4.607 4.740 0.000 0.000 0.188 268 N C 1.918 177.447 175.510 0.032 0.000 1.024 268 N CA 1.900 54.970 53.050 0.034 0.000 0.852 268 N CB -0.726 37.771 38.487 0.017 0.000 1.003 268 N HN 0.431 nan 8.380 nan 0.000 0.424 269 T N 0.972 115.541 114.554 0.025 0.000 2.708 269 T HA -0.077 4.273 4.350 0.000 0.000 0.266 269 T C 1.959 176.682 174.700 0.038 0.000 1.037 269 T CA 1.511 63.628 62.100 0.028 0.000 1.146 269 T CB -0.383 68.496 68.868 0.018 0.000 0.865 269 T HN 0.351 nan 8.240 nan 0.000 0.435 270 A N 1.083 123.921 122.820 0.031 0.000 1.877 270 A HA -0.001 4.319 4.320 0.000 0.000 0.216 270 A C 2.244 179.870 177.584 0.071 0.000 1.186 270 A CA 1.262 53.319 52.037 0.033 0.000 0.620 270 A CB -0.833 18.164 19.000 -0.006 0.000 0.822 270 A HN 0.393 nan 8.150 nan 0.000 0.443 271 L N -0.232 121.030 121.223 0.064 0.000 2.046 271 L HA -0.080 4.260 4.340 0.000 0.000 0.208 271 L C 2.287 179.216 176.870 0.098 0.000 1.077 271 L CA 1.608 56.505 54.840 0.095 0.000 0.747 271 L CB -0.442 41.651 42.059 0.056 0.000 0.896 271 L HN 0.407 nan 8.230 nan 0.000 0.432 272 L N -1.031 120.229 121.223 0.062 0.000 2.093 272 L HA -0.128 4.212 4.340 0.000 0.000 0.208 272 L C 2.614 179.538 176.870 0.091 0.000 1.085 272 L CA 0.984 55.863 54.840 0.065 0.000 0.755 272 L CB -0.862 41.244 42.059 0.078 0.000 0.904 272 L HN 0.346 nan 8.230 nan 0.000 0.435 273 A N -0.092 122.787 122.820 0.099 0.000 1.933 273 A HA -0.258 4.063 4.320 0.000 0.000 0.218 273 A C 2.145 179.809 177.584 0.135 0.000 1.175 273 A CA 1.410 53.507 52.037 0.100 0.000 0.628 273 A CB -0.707 18.346 19.000 0.088 0.000 0.814 273 A HN 0.414 nan 8.150 nan 0.000 0.444 274 F N 0.655 120.608 119.950 0.006 0.000 2.146 274 F HA -0.047 4.480 4.527 0.000 0.000 0.298 274 F C 1.761 177.564 175.800 0.005 0.000 1.096 274 F CA 1.456 59.458 58.000 0.003 0.000 1.275 274 F CB -0.258 38.736 39.000 -0.009 0.000 1.008 274 F HN 0.117 nan 8.300 nan 0.000 0.480 275 L N -0.061 121.094 121.223 -0.114 0.000 2.291 275 L HA -0.053 4.287 4.340 0.000 0.000 0.214 275 L C 2.585 179.426 176.870 -0.049 0.000 1.120 275 L CA 0.829 55.542 54.840 -0.212 0.000 0.799 275 L CB -1.121 40.810 42.059 -0.212 0.000 0.925 275 L HN 0.250 nan 8.230 nan 0.000 0.446 276 A N -0.198 122.632 122.820 0.017 0.000 2.119 276 A HA -0.040 4.280 4.320 0.000 0.000 0.217 276 A C 1.320 178.895 177.584 -0.015 0.000 1.153 276 A CA 0.558 52.621 52.037 0.042 0.000 0.692 276 A CB -0.139 18.894 19.000 0.055 0.000 0.799 276 A HN 0.260 nan 8.150 nan 0.000 0.458 277 K N 0.000 120.359 120.400 -0.068 0.000 2.780 277 K HA 0.000 4.320 4.320 0.000 0.000 0.191 277 K CA 0.000 56.245 56.287 -0.069 0.000 0.838 277 K CB 0.000 32.454 32.500 -0.076 0.000 1.064 277 K HN 0.000 nan 8.250 nan 0.000 0.543