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 3cxu_1_A DATA FIRST_RESID 2 DATA SEQUENCE KKIEHKMVAV NGLNMHLAEL GEGPTILFIH GFPELWYSWR HQMVYLAERG DATA SEQUENCE YRAVAPDLRG YGDTTGAPLN DPSKFSILHL VGDVVALLEA IAPNEEKVFV DATA SEQUENCE VAHDWGALIA WHLCLFRPDK VKALVNLSVH FSKRNPKMNV VEGLKAIFGE DATA SEQUENCE DHYISRFQVP GEIEAEFAPI GAKSVLKKIL TYRDPAPFYF PKGKGLEAIP DATA SEQUENCE DAPVALSSWL SEEELDYYAN KFEQTGFTGA VNYYRALPIN WELTAPWTGA DATA SEQUENCE QVKVPTKFIV GEFDLVYHIP GAKEYIHNGG FKKDVPLLEE VVVLEGAAHF DATA SEQUENCE VSQERPHEIS KHIYDFIQKF 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.607 176.600 0.012 0.000 0.988 2 K CA 0.000 56.292 56.287 0.009 0.000 0.838 2 K CB 0.000 32.502 32.500 0.004 0.000 1.064 3 K N 1.226 121.635 120.400 0.014 0.000 2.109 3 K HA 0.468 4.788 4.320 -0.000 0.000 0.243 3 K C -0.019 176.576 176.600 -0.008 0.000 1.006 3 K CA -0.767 55.533 56.287 0.022 0.000 0.917 3 K CB 0.765 33.291 32.500 0.043 0.000 1.081 3 K HN 0.413 nan 8.250 nan 0.000 0.468 4 I N 2.144 122.705 120.570 -0.016 0.000 2.742 4 I HA -0.083 4.087 4.170 -0.000 0.000 0.287 4 I C 0.378 176.337 176.117 -0.265 0.000 1.186 4 I CA 0.558 61.776 61.300 -0.135 0.000 1.417 4 I CB 0.092 38.017 38.000 -0.125 0.000 1.377 4 I HN 0.517 nan 8.210 nan 0.000 0.556 5 E N 6.173 126.197 120.200 -0.293 0.000 2.266 5 E HA 0.342 4.692 4.350 -0.000 0.000 0.277 5 E C -0.775 175.554 176.600 -0.452 0.000 1.018 5 E CA -0.601 55.651 56.400 -0.247 0.000 0.840 5 E CB 1.160 30.792 29.700 -0.114 0.000 1.082 5 E HN 0.478 nan 8.360 nan 0.000 0.395 6 H N 2.273 121.309 119.070 -0.056 0.000 2.529 6 H HA 0.357 4.913 4.556 -0.000 0.000 0.348 6 H C -0.290 175.047 175.328 0.015 0.000 1.079 6 H CA -0.663 55.369 56.048 -0.027 0.000 1.198 6 H CB 1.829 31.599 29.762 0.013 0.000 1.521 6 H HN 0.521 nan 8.280 nan 0.000 0.514 7 K N 1.622 122.106 120.400 0.140 0.000 2.495 7 K HA 0.562 4.882 4.320 -0.000 0.000 0.268 7 K C -1.080 175.597 176.600 0.128 0.000 1.008 7 K CA -1.085 55.263 56.287 0.102 0.000 0.882 7 K CB 2.015 34.539 32.500 0.041 0.000 1.443 7 K HN 0.168 nan 8.250 nan 0.000 0.447 8 M N 2.032 121.687 119.600 0.092 0.000 2.268 8 M HA 0.370 4.849 4.480 -0.000 0.000 0.344 8 M C -1.041 175.295 176.300 0.059 0.000 1.106 8 M CA -0.927 54.425 55.300 0.088 0.000 1.010 8 M CB 1.277 33.920 32.600 0.071 0.000 1.649 8 M HN 0.519 nan 8.290 nan 0.000 0.443 9 V N 2.321 122.271 119.914 0.060 0.000 2.483 9 V HA 0.619 4.739 4.120 -0.000 0.000 0.297 9 V C 0.178 176.300 176.094 0.047 0.000 1.027 9 V CA -1.250 61.077 62.300 0.045 0.000 0.855 9 V CB 1.564 33.410 31.823 0.038 0.000 0.995 9 V HN 0.944 nan 8.190 nan 0.000 0.424 10 A N 5.094 127.936 122.820 0.037 0.000 2.395 10 A HA 0.661 4.981 4.320 -0.000 0.000 0.286 10 A C -0.096 177.508 177.584 0.033 0.000 1.193 10 A CA -0.172 51.885 52.037 0.034 0.000 0.852 10 A CB 0.051 19.067 19.000 0.027 0.000 1.118 10 A HN 1.563 nan 8.150 nan 0.000 0.524 11 V N 0.713 120.650 119.914 0.037 0.000 2.733 11 V HA 0.615 4.735 4.120 -0.000 0.000 0.306 11 V C 0.101 176.214 176.094 0.032 0.000 1.084 11 V CA -0.770 61.551 62.300 0.035 0.000 0.905 11 V CB 1.170 33.018 31.823 0.042 0.000 1.010 11 V HN 0.984 nan 8.190 nan 0.000 0.424 12 N N 2.771 121.487 118.700 0.026 0.000 2.716 12 N HA -0.146 4.594 4.740 -0.000 0.000 0.250 12 N C 1.206 176.729 175.510 0.021 0.000 1.033 12 N CA 2.148 55.212 53.050 0.024 0.000 0.727 12 N CB -1.096 37.407 38.487 0.028 0.000 0.950 12 N HN 2.555 nan 8.380 nan 0.000 0.541 13 G N -2.584 106.226 108.800 0.018 0.000 2.175 13 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.244 13 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.244 13 G C -0.012 174.894 174.900 0.009 0.000 0.982 13 G CA 0.456 45.563 45.100 0.011 0.000 0.641 13 G HN 0.481 nan 8.290 nan 0.000 0.527 14 L N -0.346 120.888 121.223 0.019 0.000 2.322 14 L HA 0.638 4.978 4.340 -0.000 0.000 0.269 14 L C -0.067 176.828 176.870 0.042 0.000 1.012 14 L CA -1.330 53.528 54.840 0.030 0.000 0.815 14 L CB 1.635 43.719 42.059 0.042 0.000 1.295 14 L HN 0.028 nan 8.230 nan 0.000 0.438 15 N N 2.320 121.051 118.700 0.051 0.000 2.527 15 N HA 0.353 5.093 4.740 -0.000 0.000 0.236 15 N C -1.044 174.520 175.510 0.089 0.000 0.999 15 N CA -0.195 52.891 53.050 0.060 0.000 0.935 15 N CB 0.880 39.396 38.487 0.048 0.000 1.132 15 N HN 0.530 nan 8.380 nan 0.000 0.511 16 M N 3.358 123.016 119.600 0.098 0.000 2.157 16 M HA 0.195 4.674 4.480 -0.000 0.000 0.354 16 M C -0.362 176.032 176.300 0.157 0.000 1.170 16 M CA -0.716 54.663 55.300 0.132 0.000 1.060 16 M CB 0.724 33.391 32.600 0.112 0.000 1.615 16 M HN 0.501 nan 8.290 nan 0.000 0.460 17 H N 5.487 124.615 119.070 0.096 0.000 2.690 17 H HA 0.325 4.881 4.556 -0.000 0.000 0.314 17 H C -2.022 173.352 175.328 0.078 0.000 1.069 17 H CA -0.471 55.621 56.048 0.073 0.000 1.436 17 H CB 0.968 30.773 29.762 0.072 0.000 1.462 17 H HN 0.676 nan 8.280 nan 0.000 0.511 18 L N 5.349 126.398 121.223 -0.291 0.000 2.333 18 L HA 0.498 4.838 4.340 -0.000 0.000 0.280 18 L C -0.826 175.754 176.870 -0.483 0.000 1.004 18 L CA -0.348 54.294 54.840 -0.330 0.000 0.820 18 L CB 1.309 43.308 42.059 -0.101 0.000 1.247 18 L HN 0.756 nan 8.230 nan 0.000 0.416 19 A N 4.347 126.835 122.820 -0.554 0.000 2.306 19 A HA 0.727 5.047 4.320 -0.000 0.000 0.314 19 A C -0.609 176.800 177.584 -0.291 0.000 1.164 19 A CA -0.395 51.292 52.037 -0.584 0.000 0.822 19 A CB 0.754 19.221 19.000 -0.889 0.000 1.130 19 A HN 0.748 nan 8.150 nan 0.000 0.496 20 E N 1.063 121.090 120.200 -0.289 0.000 2.331 20 E HA 0.619 4.968 4.350 -0.000 0.000 0.275 20 E C -2.301 174.236 176.600 -0.106 0.000 0.895 20 E CA -0.587 55.736 56.400 -0.128 0.000 0.753 20 E CB 1.805 31.451 29.700 -0.090 0.000 1.216 20 E HN 0.563 nan 8.360 nan 0.000 0.434 21 L N 3.405 124.612 121.223 -0.027 0.000 2.526 21 L HA 0.748 5.088 4.340 -0.000 0.000 0.263 21 L C -0.556 176.339 176.870 0.041 0.000 0.943 21 L CA 0.858 55.696 54.840 -0.004 0.000 0.859 21 L CB 1.833 43.892 42.059 -0.000 0.000 1.313 21 L HN 0.732 nan 8.230 nan 0.000 0.406 22 G N 3.115 111.936 108.800 0.035 0.000 2.661 22 G HA2 0.120 4.080 3.960 -0.000 0.000 0.685 22 G HA3 0.120 4.080 3.960 -0.000 0.000 0.685 22 G C -1.190 173.741 174.900 0.051 0.000 1.298 22 G CA -0.439 44.693 45.100 0.053 0.000 0.855 22 G HN 0.763 nan 8.290 nan 0.000 0.560 23 E N -0.820 119.407 120.200 0.045 0.000 2.369 23 E HA 0.831 5.181 4.350 -0.000 0.000 0.270 23 E C 0.663 177.277 176.600 0.023 0.000 0.909 23 E CA 0.641 57.059 56.400 0.031 0.000 0.775 23 E CB 1.645 31.352 29.700 0.011 0.000 1.270 23 E HN 2.311 nan 8.360 nan 0.000 0.445 24 G N 0.565 109.374 108.800 0.016 0.000 2.396 24 G HA2 -0.091 3.869 3.960 -0.000 0.000 0.254 24 G HA3 -0.091 3.869 3.960 -0.000 0.000 0.254 24 G C -2.600 172.329 174.900 0.048 0.000 1.248 24 G CA -1.074 44.019 45.100 -0.012 0.000 1.033 24 G HN 0.476 nan 8.290 nan 0.000 0.502 25 P HA 0.334 nan 4.420 nan 0.000 0.265 25 P C 0.317 177.798 177.300 0.303 0.000 1.193 25 P CA 0.384 63.604 63.100 0.200 0.000 0.765 25 P CB 0.423 32.326 31.700 0.338 0.000 0.823 26 T N 4.328 119.003 114.554 0.202 0.000 2.870 26 T HA 0.296 4.646 4.350 -0.000 0.000 0.300 26 T C 0.510 175.332 174.700 0.203 0.000 0.989 26 T CA 0.247 62.447 62.100 0.166 0.000 1.139 26 T CB -0.208 68.704 68.868 0.072 0.000 0.920 26 T HN 0.193 nan 8.240 nan 0.000 0.537 27 I N 3.841 124.500 120.570 0.149 0.000 2.418 27 I HA 0.335 4.504 4.170 -0.000 0.000 0.287 27 I C -0.577 175.459 176.117 -0.134 0.000 1.008 27 I CA -0.985 60.294 61.300 -0.036 0.000 1.104 27 I CB 1.641 39.521 38.000 -0.199 0.000 1.264 27 I HN 0.352 nan 8.210 nan 0.000 0.438 28 L N 7.532 128.628 121.223 -0.211 0.000 2.265 28 L HA 0.516 4.856 4.340 -0.000 0.000 0.288 28 L C -1.248 175.385 176.870 -0.395 0.000 1.058 28 L CA 0.373 55.114 54.840 -0.164 0.000 0.809 28 L CB 0.247 42.254 42.059 -0.087 0.000 1.179 28 L HN 0.257 nan 8.230 nan 0.000 0.429 29 F N 6.026 125.786 119.950 -0.317 0.000 2.420 29 F HA 0.545 5.072 4.527 -0.000 0.000 0.342 29 F C 0.065 175.664 175.800 -0.334 0.000 1.113 29 F CA -0.414 57.155 58.000 -0.718 0.000 1.059 29 F CB 1.180 39.379 39.000 -1.334 0.000 1.128 29 F HN 0.258 nan 8.300 nan 0.000 0.475 30 I N 3.536 124.137 120.570 0.050 0.000 2.411 30 I HA 0.236 4.406 4.170 -0.000 0.000 0.284 30 I C -0.225 176.310 176.117 0.697 0.000 1.012 30 I CA -0.902 60.601 61.300 0.338 0.000 1.119 30 I CB 1.113 39.207 38.000 0.156 0.000 1.261 30 I HN 0.656 nan 8.210 nan 0.000 0.448 31 H N 4.210 123.743 119.070 0.772 0.000 2.581 31 H HA 0.789 5.345 4.556 -0.000 0.000 0.369 31 H C 0.356 175.898 175.328 0.357 0.000 1.351 31 H CA -0.273 56.104 56.048 0.549 0.000 1.434 31 H CB 0.688 30.641 29.762 0.318 0.000 1.558 31 H HN 0.571 nan 8.280 nan 0.000 0.608 32 G N -0.848 108.250 108.800 0.497 0.000 3.212 32 G HA2 0.363 4.322 3.960 -0.000 0.000 0.188 32 G HA3 0.363 4.322 3.960 -0.000 0.000 0.188 32 G C -1.545 173.715 174.900 0.601 0.000 1.254 32 G CA -0.919 44.459 45.100 0.464 0.000 0.957 32 G HN 0.615 nan 8.290 nan 0.000 0.596 33 F N 1.791 122.076 119.950 0.558 0.000 2.443 33 F HA 0.650 5.176 4.527 -0.000 0.000 0.335 33 F C -2.050 174.102 175.800 0.587 0.000 1.104 33 F CA -2.643 55.743 58.000 0.644 0.000 1.013 33 F CB 2.606 42.078 39.000 0.787 0.000 1.136 33 F HN 0.083 nan 8.300 nan 0.000 0.470 34 P HA 0.293 nan 4.420 nan 0.000 0.227 34 P C -1.407 175.930 177.300 0.063 0.000 1.815 34 P CA -0.011 62.775 63.100 -0.524 0.000 1.134 34 P CB 0.641 31.603 31.700 -1.231 0.000 1.795 35 E N 1.142 121.602 120.200 0.434 0.000 2.493 35 E HA 0.712 5.062 4.350 -0.000 0.000 0.243 35 E C -0.297 176.392 176.600 0.148 0.000 0.875 35 E CA -0.986 55.631 56.400 0.362 0.000 0.872 35 E CB 1.136 31.019 29.700 0.306 0.000 1.476 35 E HN 0.138 nan 8.360 nan 0.000 0.394 36 L N -0.275 120.884 121.223 -0.107 0.000 2.654 36 L HA 0.229 4.569 4.340 -0.000 0.000 0.257 36 L C 0.992 177.692 176.870 -0.282 0.000 1.093 36 L CA -1.056 53.528 54.840 -0.427 0.000 0.903 36 L CB 0.879 42.931 42.059 -0.012 0.000 1.520 36 L HN 0.810 nan 8.230 nan 0.000 0.402 37 W N -0.237 121.093 121.300 0.051 0.000 2.292 37 W HA -0.321 4.339 4.660 -0.000 0.000 0.304 37 W C 1.648 178.313 176.519 0.244 0.000 1.228 37 W CA 1.743 59.272 57.345 0.306 0.000 1.241 37 W CB -1.019 28.600 29.460 0.265 0.000 1.142 37 W HN 0.670 nan 8.180 nan 0.000 0.520 38 Y N 2.947 122.401 120.300 -1.411 0.000 2.384 38 Y HA -0.202 4.348 4.550 -0.000 0.000 0.289 38 Y C 2.687 178.123 175.900 -0.773 0.000 1.152 38 Y CA 2.365 59.404 58.100 -1.768 0.000 1.258 38 Y CB -0.673 36.644 38.460 -1.905 0.000 0.979 38 Y HN -0.086 nan 8.280 nan 0.000 0.549 39 S N -1.043 114.418 115.700 -0.398 0.000 2.469 39 S HA -0.204 4.266 4.470 -0.000 0.000 0.238 39 S C 0.901 175.170 174.600 -0.551 0.000 0.998 39 S CA 1.316 59.291 58.200 -0.375 0.000 0.957 39 S CB -0.530 62.456 63.200 -0.356 0.000 0.764 39 S HN 0.691 nan 8.310 nan 0.000 0.514 40 W N 2.382 123.563 121.300 -0.197 0.000 3.316 40 W HA 0.203 4.863 4.660 -0.000 0.000 0.327 40 W C 1.888 178.206 176.519 -0.334 0.000 1.232 40 W CA -0.898 56.303 57.345 -0.240 0.000 1.805 40 W CB -0.072 29.220 29.460 -0.280 0.000 1.090 40 W HN 0.236 nan 8.180 nan 0.000 0.654 41 R N 0.136 120.440 120.500 -0.327 0.000 2.134 41 R HA -0.257 4.083 4.340 -0.000 0.000 0.248 41 R C 1.368 177.493 176.300 -0.292 0.000 1.143 41 R CA 2.012 57.858 56.100 -0.422 0.000 0.957 41 R CB -1.265 28.518 30.300 -0.861 0.000 0.867 41 R HN 0.297 nan 8.270 nan 0.000 0.441 42 H N 0.530 119.535 119.070 -0.108 0.000 2.363 42 H HA -0.013 4.543 4.556 -0.000 0.000 0.301 42 H C 2.165 177.506 175.328 0.022 0.000 1.074 42 H CA 1.675 57.705 56.048 -0.029 0.000 1.354 42 H CB -0.067 29.676 29.762 -0.031 0.000 1.397 42 H HN 0.326 nan 8.280 nan 0.000 0.516 43 Q N 0.266 120.137 119.800 0.119 0.000 2.119 43 Q HA -0.035 4.305 4.340 -0.000 0.000 0.201 43 Q C 2.525 178.513 176.000 -0.019 0.000 0.972 43 Q CA 0.870 56.722 55.803 0.083 0.000 0.847 43 Q CB -0.151 28.671 28.738 0.140 0.000 0.903 43 Q HN 0.399 nan 8.270 nan 0.000 0.433 44 M N -0.662 118.825 119.600 -0.188 0.000 2.080 44 M HA -0.203 4.277 4.480 -0.000 0.000 0.260 44 M C 1.984 178.301 176.300 0.029 0.000 1.068 44 M CA 1.280 56.494 55.300 -0.143 0.000 1.109 44 M CB -0.373 32.159 32.600 -0.112 0.000 1.342 44 M HN 0.080 nan 8.290 nan 0.000 0.405 45 V N -0.930 119.016 119.914 0.054 0.000 2.307 45 V HA -0.292 3.828 4.120 -0.000 0.000 0.245 45 V C 2.093 178.256 176.094 0.115 0.000 1.045 45 V CA 1.934 64.280 62.300 0.078 0.000 1.024 45 V CB -0.876 30.991 31.823 0.073 0.000 0.651 45 V HN 0.401 nan 8.190 nan 0.000 0.449 46 Y N -0.120 120.203 120.300 0.038 0.000 2.128 46 Y HA -0.223 4.326 4.550 -0.000 0.000 0.284 46 Y C 2.330 178.247 175.900 0.028 0.000 1.154 46 Y CA 1.624 59.740 58.100 0.025 0.000 1.149 46 Y CB 0.019 38.498 38.460 0.032 0.000 0.976 46 Y HN 0.068 nan 8.280 nan 0.000 0.505 47 L N -0.642 120.763 121.223 0.304 0.000 2.131 47 L HA -0.078 4.262 4.340 -0.000 0.000 0.206 47 L C 2.641 179.671 176.870 0.268 0.000 1.087 47 L CA 1.638 56.659 54.840 0.302 0.000 0.767 47 L CB -1.992 40.262 42.059 0.324 0.000 0.917 47 L HN 0.371 nan 8.230 nan 0.000 0.441 48 A N -0.245 122.684 122.820 0.181 0.000 1.933 48 A HA -0.193 4.127 4.320 -0.000 0.000 0.218 48 A C 2.093 179.717 177.584 0.067 0.000 1.175 48 A CA 1.300 53.415 52.037 0.130 0.000 0.628 48 A CB -0.382 18.670 19.000 0.086 0.000 0.814 48 A HN 0.462 nan 8.150 nan 0.000 0.444 49 E N -0.904 119.303 120.200 0.012 0.000 2.418 49 E HA -0.057 4.293 4.350 -0.000 0.000 0.197 49 E C 1.168 177.721 176.600 -0.079 0.000 1.026 49 E CA 0.399 56.768 56.400 -0.052 0.000 0.862 49 E CB 0.006 29.643 29.700 -0.105 0.000 0.799 49 E HN 0.484 nan 8.360 nan 0.000 0.518 50 R N -0.619 119.859 120.500 -0.037 0.000 2.586 50 R HA 0.151 4.491 4.340 -0.000 0.000 0.336 50 R C 0.450 176.811 176.300 0.100 0.000 1.060 50 R CA 0.335 56.430 56.100 -0.007 0.000 1.079 50 R CB 1.085 31.293 30.300 -0.153 0.000 1.317 50 R HN 0.152 nan 8.270 nan 0.000 0.568 51 G N 0.131 108.951 108.800 0.034 0.000 2.130 51 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.216 51 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.216 51 G C -0.477 174.277 174.900 -0.242 0.000 0.999 51 G CA -0.316 44.722 45.100 -0.103 0.000 0.686 51 G HN 0.265 nan 8.290 nan 0.000 0.515 52 Y N -0.811 119.547 120.300 0.096 0.000 2.549 52 Y HA 0.713 5.263 4.550 -0.000 0.000 0.339 52 Y C 0.747 176.710 175.900 0.105 0.000 1.053 52 Y CA -1.218 56.951 58.100 0.115 0.000 1.105 52 Y CB 1.229 39.775 38.460 0.142 0.000 1.258 52 Y HN 0.087 nan 8.280 nan 0.000 0.478 53 R N 2.109 122.773 120.500 0.274 0.000 2.215 53 R HA 0.679 5.019 4.340 -0.000 0.000 0.337 53 R C -1.241 175.192 176.300 0.221 0.000 1.010 53 R CA -0.432 55.780 56.100 0.185 0.000 0.871 53 R CB 0.226 30.600 30.300 0.123 0.000 1.134 53 R HN 0.816 nan 8.270 nan 0.000 0.477 54 A N 4.472 127.426 122.820 0.224 0.000 2.320 54 A HA 0.440 4.760 4.320 -0.000 0.000 0.287 54 A C -0.596 177.105 177.584 0.194 0.000 1.181 54 A CA -0.461 51.757 52.037 0.302 0.000 0.831 54 A CB 1.131 20.271 19.000 0.233 0.000 1.102 54 A HN 0.498 nan 8.150 nan 0.000 0.513 55 V N 1.921 121.983 119.914 0.246 0.000 2.531 55 V HA 0.705 4.825 4.120 -0.000 0.000 0.301 55 V C 0.088 176.299 176.094 0.194 0.000 1.034 55 V CA -0.032 62.353 62.300 0.141 0.000 0.865 55 V CB 1.648 33.523 31.823 0.086 0.000 0.995 55 V HN 1.239 nan 8.190 nan 0.000 0.424 56 A N 7.583 130.489 122.820 0.142 0.000 2.522 56 A HA 0.852 5.172 4.320 -0.000 0.000 0.285 56 A C -2.931 174.784 177.584 0.219 0.000 1.198 56 A CA -1.446 50.739 52.037 0.247 0.000 0.742 56 A CB 1.488 20.714 19.000 0.377 0.000 1.176 56 A HN 0.536 nan 8.150 nan 0.000 0.444 57 P HA 0.314 nan 4.420 nan 0.000 0.279 57 P C -1.020 176.524 177.300 0.407 0.000 1.252 57 P CA -0.183 63.028 63.100 0.186 0.000 0.811 57 P CB 1.039 32.839 31.700 0.168 0.000 1.035 58 D N 1.158 121.787 120.400 0.381 0.000 2.308 58 D HA 0.257 4.896 4.640 -0.000 0.000 0.251 58 D C 0.641 177.242 176.300 0.503 0.000 1.127 58 D CA -0.042 54.293 54.000 0.559 0.000 0.876 58 D CB 0.616 41.747 40.800 0.552 0.000 1.176 58 D HN 0.226 nan 8.370 nan 0.000 0.446 59 L N 1.255 122.841 121.223 0.605 0.000 2.479 59 L HA 0.250 4.590 4.340 -0.000 0.000 0.248 59 L C 1.347 178.539 176.870 0.536 0.000 1.205 59 L CA -0.630 54.473 54.840 0.438 0.000 0.817 59 L CB 0.384 42.620 42.059 0.295 0.000 1.162 59 L HN 0.257 nan 8.230 nan 0.000 0.486 60 R N 0.711 121.473 120.500 0.436 0.000 2.486 60 R HA -0.037 4.302 4.340 -0.000 0.000 0.304 60 R C 0.852 177.515 176.300 0.604 0.000 0.913 60 R CA 1.084 57.402 56.100 0.363 0.000 1.124 60 R CB -0.303 30.079 30.300 0.137 0.000 0.891 60 R HN 0.874 nan 8.270 nan 0.000 0.410 61 G N 2.699 111.772 108.800 0.455 0.000 2.179 61 G HA2 -0.317 3.642 3.960 -0.000 0.000 0.260 61 G HA3 -0.317 3.642 3.960 -0.000 0.000 0.260 61 G C -0.638 174.347 174.900 0.142 0.000 0.977 61 G CA 0.384 45.728 45.100 0.405 0.000 0.641 61 G HN 0.622 nan 8.290 nan 0.000 0.533 62 Y N -0.004 120.437 120.300 0.236 0.000 2.468 62 Y HA 0.519 5.068 4.550 -0.000 0.000 0.342 62 Y C 1.423 177.354 175.900 0.051 0.000 1.021 62 Y CA 0.522 58.697 58.100 0.125 0.000 1.079 62 Y CB 1.728 40.374 38.460 0.310 0.000 1.226 62 Y HN 0.888 nan 8.280 nan 0.000 0.460 63 G N 2.202 111.013 108.800 0.017 0.000 2.660 63 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.321 63 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.321 63 G C 0.591 175.503 174.900 0.020 0.000 1.246 63 G CA 0.837 45.937 45.100 -0.000 0.000 1.000 63 G HN 0.713 nan 8.290 nan 0.000 0.550 64 D N 1.200 121.656 120.400 0.092 0.000 2.339 64 D HA 0.139 4.779 4.640 -0.000 0.000 0.217 64 D C 0.704 177.067 176.300 0.105 0.000 1.050 64 D CA 0.727 54.724 54.000 -0.005 0.000 0.856 64 D CB 0.051 40.684 40.800 -0.278 0.000 0.922 64 D HN 0.253 nan 8.370 nan 0.000 0.518 65 T N 1.295 115.966 114.554 0.194 0.000 2.761 65 T HA 0.243 4.593 4.350 -0.000 0.000 0.296 65 T C 0.631 175.411 174.700 0.133 0.000 0.934 65 T CA -0.124 62.092 62.100 0.194 0.000 1.091 65 T CB 1.312 70.336 68.868 0.261 0.000 0.896 65 T HN 0.096 nan 8.240 nan 0.000 0.515 66 T N -0.080 114.532 114.554 0.096 0.000 2.942 66 T HA 0.753 5.103 4.350 -0.000 0.000 0.289 66 T C 1.003 175.736 174.700 0.055 0.000 1.044 66 T CA -0.051 62.088 62.100 0.066 0.000 1.023 66 T CB 1.916 70.808 68.868 0.039 0.000 1.123 66 T HN 0.763 nan 8.240 nan 0.000 0.512 67 G N 0.028 108.852 108.800 0.041 0.000 2.316 67 G HA2 0.156 4.115 3.960 -0.000 0.000 0.203 67 G HA3 0.156 4.115 3.960 -0.000 0.000 0.203 67 G C 0.350 175.251 174.900 0.001 0.000 0.999 67 G CA -0.086 45.026 45.100 0.021 0.000 0.649 67 G HN 1.448 nan 8.290 nan 0.000 0.489 68 A N 2.025 124.848 122.820 0.006 0.000 2.450 68 A HA 0.631 4.951 4.320 -0.000 0.000 0.255 68 A C -1.622 175.998 177.584 0.061 0.000 1.096 68 A CA -0.547 51.456 52.037 -0.058 0.000 0.778 68 A CB 0.097 19.041 19.000 -0.092 0.000 1.031 68 A HN 0.257 nan 8.150 nan 0.000 0.494 69 P HA 0.183 nan 4.420 nan 0.000 0.277 69 P C 0.599 178.056 177.300 0.262 0.000 1.354 69 P CA -0.149 63.016 63.100 0.108 0.000 0.891 69 P CB 0.532 32.260 31.700 0.046 0.000 1.058 70 L N 2.818 124.166 121.223 0.208 0.000 2.187 70 L HA -0.190 4.150 4.340 -0.000 0.000 0.213 70 L C 2.046 178.954 176.870 0.064 0.000 1.100 70 L CA 1.680 56.604 54.840 0.141 0.000 0.765 70 L CB -0.877 41.217 42.059 0.058 0.000 0.904 70 L HN 0.460 nan 8.230 nan 0.000 0.437 71 N N -1.640 117.102 118.700 0.070 0.000 2.461 71 N HA -0.102 4.638 4.740 -0.000 0.000 0.188 71 N C 0.149 175.690 175.510 0.052 0.000 1.134 71 N CA 0.047 53.121 53.050 0.039 0.000 0.878 71 N CB 0.142 38.646 38.487 0.028 0.000 0.972 71 N HN 0.112 nan 8.380 nan 0.000 0.456 72 D N 0.318 120.780 120.400 0.103 0.000 2.378 72 D HA 0.259 4.899 4.640 -0.000 0.000 0.265 72 D C -2.104 174.312 176.300 0.194 0.000 1.229 72 D CA -2.341 51.721 54.000 0.104 0.000 0.914 72 D CB 1.686 42.527 40.800 0.069 0.000 1.140 72 D HN -0.074 nan 8.370 nan 0.000 0.516 73 P HA -0.120 nan 4.420 nan 0.000 0.221 73 P C 1.380 178.798 177.300 0.197 0.000 1.145 73 P CA 0.808 63.977 63.100 0.116 0.000 0.795 73 P CB 0.191 31.884 31.700 -0.012 0.000 0.775 74 S N -0.824 114.942 115.700 0.109 0.000 2.469 74 S HA -0.100 4.370 4.470 -0.000 0.000 0.238 74 S C 1.515 176.070 174.600 -0.075 0.000 0.998 74 S CA 0.895 59.130 58.200 0.059 0.000 0.957 74 S CB -0.782 62.452 63.200 0.056 0.000 0.764 74 S HN 0.034 nan 8.310 nan 0.000 0.514 75 K N 0.553 120.852 120.400 -0.168 0.000 2.437 75 K HA 0.276 4.596 4.320 -0.000 0.000 0.198 75 K C -0.349 175.736 176.600 -0.859 0.000 1.024 75 K CA 0.070 55.907 56.287 -0.749 0.000 1.148 75 K CB -0.465 31.697 32.500 -0.565 0.000 0.860 75 K HN 0.587 nan 8.250 nan 0.000 0.515 76 F N 0.825 120.562 119.950 -0.354 0.000 2.735 76 F HA 0.089 4.616 4.527 -0.000 0.000 0.304 76 F C 0.949 176.554 175.800 -0.324 0.000 1.119 76 F CA -0.778 57.002 58.000 -0.367 0.000 1.280 76 F CB 0.244 39.035 39.000 -0.349 0.000 0.994 76 F HN -0.185 nan 8.300 nan 0.000 0.520 77 S N -0.018 115.684 115.700 0.003 0.000 2.584 77 S HA 0.020 4.490 4.470 -0.000 0.000 0.270 77 S C 1.362 175.992 174.600 0.049 0.000 1.346 77 S CA -0.584 57.674 58.200 0.098 0.000 1.018 77 S CB 0.887 64.234 63.200 0.246 0.000 0.899 77 S HN 0.286 nan 8.310 nan 0.000 0.542 78 I N 1.453 122.048 120.570 0.041 0.000 2.335 78 I HA -0.123 4.047 4.170 -0.000 0.000 0.251 78 I C 1.868 178.025 176.117 0.066 0.000 1.129 78 I CA 1.331 62.630 61.300 -0.001 0.000 1.402 78 I CB -0.392 37.512 38.000 -0.161 0.000 1.069 78 I HN 0.684 nan 8.210 nan 0.000 0.424 79 L N -0.465 120.814 121.223 0.094 0.000 2.056 79 L HA -0.206 4.134 4.340 -0.000 0.000 0.207 79 L C 2.494 179.346 176.870 -0.031 0.000 1.078 79 L CA 1.841 56.713 54.840 0.052 0.000 0.749 79 L CB -1.870 40.155 42.059 -0.057 0.000 0.901 79 L HN 0.346 nan 8.230 nan 0.000 0.433 80 H N -0.503 118.553 119.070 -0.022 0.000 2.353 80 H HA -0.120 4.435 4.556 -0.000 0.000 0.300 80 H C 2.334 177.626 175.328 -0.061 0.000 1.090 80 H CA 1.289 57.298 56.048 -0.065 0.000 1.327 80 H CB -0.126 29.551 29.762 -0.141 0.000 1.383 80 H HN 0.155 nan 8.280 nan 0.000 0.508 81 L N -0.424 120.829 121.223 0.050 0.000 2.017 81 L HA -0.162 4.178 4.340 -0.000 0.000 0.208 81 L C 2.256 179.165 176.870 0.065 0.000 1.073 81 L CA 0.839 55.690 54.840 0.020 0.000 0.745 81 L CB -0.378 41.663 42.059 -0.031 0.000 0.894 81 L HN 0.168 nan 8.230 nan 0.000 0.432 82 V N 0.082 120.047 119.914 0.085 0.000 2.515 82 V HA -0.152 3.968 4.120 -0.000 0.000 0.250 82 V C 2.618 178.771 176.094 0.098 0.000 1.058 82 V CA 1.741 64.106 62.300 0.107 0.000 1.064 82 V CB -1.218 30.715 31.823 0.183 0.000 0.675 82 V HN 0.566 nan 8.190 nan 0.000 0.461 83 G N 0.100 108.945 108.800 0.075 0.000 2.440 83 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.218 83 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.218 83 G C 1.218 176.144 174.900 0.044 0.000 1.154 83 G CA 1.118 46.243 45.100 0.042 0.000 0.767 83 G HN 0.501 nan 8.290 nan 0.000 0.552 84 D N 0.275 120.706 120.400 0.050 0.000 2.104 84 D HA -0.111 4.529 4.640 -0.000 0.000 0.194 84 D C 2.770 179.106 176.300 0.059 0.000 0.994 84 D CA 1.058 55.091 54.000 0.055 0.000 0.830 84 D CB -0.604 40.236 40.800 0.067 0.000 0.959 84 D HN 0.226 nan 8.370 nan 0.000 0.452 85 V N 0.743 120.695 119.914 0.063 0.000 2.358 85 V HA -0.180 3.940 4.120 -0.000 0.000 0.246 85 V C 2.688 178.808 176.094 0.043 0.000 1.047 85 V CA 0.903 63.236 62.300 0.056 0.000 1.035 85 V CB -0.401 31.455 31.823 0.055 0.000 0.658 85 V HN 0.044 nan 8.190 nan 0.000 0.452 86 V N 0.449 120.391 119.914 0.047 0.000 2.295 86 V HA -0.277 3.843 4.120 -0.000 0.000 0.246 86 V C 2.723 178.836 176.094 0.032 0.000 1.049 86 V CA 2.156 64.480 62.300 0.040 0.000 1.024 86 V CB -1.126 30.729 31.823 0.053 0.000 0.648 86 V HN 0.562 nan 8.190 nan 0.000 0.447 87 A N -0.360 122.480 122.820 0.033 0.000 1.933 87 A HA -0.187 4.132 4.320 -0.000 0.000 0.218 87 A C 2.157 179.758 177.584 0.028 0.000 1.175 87 A CA 2.029 54.083 52.037 0.028 0.000 0.628 87 A CB -0.555 18.462 19.000 0.028 0.000 0.814 87 A HN 0.459 nan 8.150 nan 0.000 0.444 88 L N -0.122 121.121 121.223 0.034 0.000 1.989 88 L HA -0.138 4.202 4.340 -0.000 0.000 0.211 88 L C 2.324 179.208 176.870 0.024 0.000 1.071 88 L CA 1.816 56.676 54.840 0.034 0.000 0.749 88 L CB -0.508 41.578 42.059 0.045 0.000 0.890 88 L HN 0.408 nan 8.230 nan 0.000 0.431 89 L N -0.678 120.556 121.223 0.020 0.000 2.042 89 L HA -0.245 4.095 4.340 -0.000 0.000 0.210 89 L C 2.547 179.421 176.870 0.007 0.000 1.076 89 L CA 1.655 56.500 54.840 0.009 0.000 0.749 89 L CB -0.644 41.415 42.059 0.001 0.000 0.893 89 L HN 0.391 nan 8.230 nan 0.000 0.432 90 E N -0.108 120.099 120.200 0.011 0.000 2.110 90 E HA -0.218 4.132 4.350 -0.000 0.000 0.193 90 E C 2.238 178.844 176.600 0.010 0.000 0.988 90 E CA 1.162 57.568 56.400 0.009 0.000 0.804 90 E CB -0.114 29.593 29.700 0.012 0.000 0.745 90 E HN 0.527 nan 8.360 nan 0.000 0.458 91 A N 1.243 124.071 122.820 0.014 0.000 1.874 91 A HA -0.076 4.244 4.320 -0.000 0.000 0.214 91 A C 2.196 179.787 177.584 0.013 0.000 1.189 91 A CA 1.113 53.158 52.037 0.014 0.000 0.615 91 A CB -0.419 18.592 19.000 0.019 0.000 0.830 91 A HN 0.359 nan 8.150 nan 0.000 0.443 92 I N -5.157 115.421 120.570 0.013 0.000 3.941 92 I HA 0.530 4.700 4.170 -0.000 0.000 0.321 92 I C 0.979 177.103 176.117 0.011 0.000 1.284 92 I CA 0.689 61.996 61.300 0.013 0.000 1.226 92 I CB 0.687 38.696 38.000 0.015 0.000 1.045 92 I HN 0.120 nan 8.210 nan 0.000 0.420 93 A N 2.444 125.268 122.820 0.007 0.000 3.253 93 A HA 0.534 4.854 4.320 -0.000 0.000 0.290 93 A C -1.851 175.730 177.584 -0.004 0.000 0.950 93 A CA -0.762 51.277 52.037 0.002 0.000 0.986 93 A CB -0.363 18.635 19.000 -0.004 0.000 1.104 93 A HN 0.199 nan 8.150 nan 0.000 0.481 94 P HA -0.021 nan 4.420 nan 0.000 0.237 94 P C 0.152 177.448 177.300 -0.006 0.000 1.178 94 P CA 0.787 63.885 63.100 -0.002 0.000 0.766 94 P CB 0.277 31.978 31.700 0.001 0.000 0.876 95 N N 0.089 118.784 118.700 -0.007 0.000 2.200 95 N HA 0.097 4.837 4.740 -0.000 0.000 0.224 95 N C -0.360 175.140 175.510 -0.017 0.000 1.179 95 N CA 0.109 53.153 53.050 -0.010 0.000 0.877 95 N CB 0.947 39.431 38.487 -0.006 0.000 1.072 95 N HN 0.324 nan 8.380 nan 0.000 0.519 96 E N 0.464 120.649 120.200 -0.024 0.000 2.267 96 E HA 0.182 4.532 4.350 -0.000 0.000 0.248 96 E C 0.038 176.606 176.600 -0.052 0.000 0.899 96 E CA -0.190 56.184 56.400 -0.043 0.000 0.764 96 E CB 1.672 31.342 29.700 -0.049 0.000 1.227 96 E HN 0.086 nan 8.360 nan 0.000 0.421 97 E N 2.121 122.289 120.200 -0.053 0.000 2.097 97 E HA -0.157 4.193 4.350 -0.000 0.000 0.196 97 E C -0.065 176.491 176.600 -0.074 0.000 1.000 97 E CA 1.246 57.615 56.400 -0.052 0.000 0.804 97 E CB 0.244 29.917 29.700 -0.045 0.000 0.740 97 E HN 0.227 nan 8.360 nan 0.000 0.454 98 K N 0.378 120.709 120.400 -0.115 0.000 2.316 98 K HA 0.406 4.726 4.320 -0.000 0.000 0.251 98 K C -0.772 175.684 176.600 -0.239 0.000 0.934 98 K CA -0.605 55.580 56.287 -0.171 0.000 0.802 98 K CB 2.844 35.221 32.500 -0.204 0.000 1.171 98 K HN -0.102 nan 8.250 nan 0.000 0.426 99 V N -1.230 118.532 119.914 -0.254 0.000 3.074 99 V HA 0.608 4.728 4.120 -0.000 0.000 0.314 99 V C -0.777 175.095 176.094 -0.370 0.000 1.117 99 V CA -1.125 61.005 62.300 -0.283 0.000 1.014 99 V CB 1.018 32.767 31.823 -0.123 0.000 1.057 99 V HN 0.502 nan 8.190 nan 0.000 0.438 100 F N 1.056 120.919 119.950 -0.145 0.000 2.399 100 F HA 0.674 5.201 4.527 -0.000 0.000 0.342 100 F C 0.389 176.038 175.800 -0.251 0.000 1.106 100 F CA -0.245 57.629 58.000 -0.210 0.000 1.196 100 F CB 1.437 40.301 39.000 -0.227 0.000 1.163 100 F HN 0.329 nan 8.300 nan 0.000 0.547 101 V N 3.868 123.743 119.914 -0.065 0.000 2.588 101 V HA 0.554 4.674 4.120 -0.000 0.000 0.304 101 V C -0.697 175.236 176.094 -0.269 0.000 1.042 101 V CA -0.811 61.373 62.300 -0.194 0.000 0.877 101 V CB 1.925 33.661 31.823 -0.144 0.000 0.996 101 V HN 0.489 nan 8.190 nan 0.000 0.425 102 V N 3.549 123.178 119.914 -0.475 0.000 2.540 102 V HA 0.968 5.088 4.120 -0.000 0.000 0.302 102 V C 0.107 175.996 176.094 -0.342 0.000 1.035 102 V CA -0.244 61.775 62.300 -0.469 0.000 0.873 102 V CB 1.609 32.960 31.823 -0.786 0.000 0.992 102 V HN 1.100 nan 8.190 nan 0.000 0.428 103 A N 3.020 125.815 122.820 -0.042 0.000 2.594 103 A HA 0.866 5.186 4.320 -0.000 0.000 0.291 103 A C -1.382 176.464 177.584 0.438 0.000 1.105 103 A CA -0.545 51.627 52.037 0.225 0.000 0.694 103 A CB 2.107 21.145 19.000 0.064 0.000 1.291 103 A HN 0.966 nan 8.150 nan 0.000 0.410 104 H N 0.375 119.683 119.070 0.397 0.000 2.856 104 H HA 0.462 5.018 4.556 -0.000 0.000 0.355 104 H C -0.008 175.454 175.328 0.224 0.000 1.079 104 H CA 0.758 56.953 56.048 0.244 0.000 1.240 104 H CB 1.821 31.683 29.762 0.166 0.000 1.701 104 H HN 1.048 nan 8.280 nan 0.000 0.527 105 D N 2.557 122.776 120.400 -0.302 0.000 3.955 105 D HA -0.333 4.307 4.640 -0.000 0.000 0.142 105 D C 0.829 177.155 176.300 0.044 0.000 0.877 105 D CA 2.356 56.256 54.000 -0.167 0.000 1.100 105 D CB -1.222 39.469 40.800 -0.181 0.000 0.533 105 D HN 0.639 nan 8.370 nan 0.000 0.546 106 W N 0.514 121.898 121.300 0.139 0.000 2.350 106 W HA 0.051 4.711 4.660 -0.000 0.000 0.289 106 W C 2.513 179.125 176.519 0.154 0.000 1.215 106 W CA 1.436 58.878 57.345 0.161 0.000 1.236 106 W CB -0.672 28.903 29.460 0.192 0.000 1.130 106 W HN 0.428 nan 8.180 nan 0.000 0.541 107 G N -0.237 108.776 108.800 0.356 0.000 2.422 107 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.218 107 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.218 107 G C 1.592 176.592 174.900 0.168 0.000 1.146 107 G CA 1.222 46.476 45.100 0.257 0.000 0.769 107 G HN 0.319 nan 8.290 nan 0.000 0.547 108 A N 0.184 123.076 122.820 0.119 0.000 1.930 108 A HA 0.108 4.428 4.320 -0.000 0.000 0.217 108 A C 2.327 179.874 177.584 -0.062 0.000 1.175 108 A CA 1.459 53.467 52.037 -0.049 0.000 0.627 108 A CB -0.379 18.625 19.000 0.005 0.000 0.815 108 A HN 0.342 nan 8.150 nan 0.000 0.443 109 L N 0.006 121.304 121.223 0.126 0.000 2.046 109 L HA -0.086 4.253 4.340 -0.000 0.000 0.208 109 L C 2.286 179.351 176.870 0.325 0.000 1.077 109 L CA 1.535 56.522 54.840 0.245 0.000 0.747 109 L CB -0.501 41.542 42.059 -0.027 0.000 0.896 109 L HN 0.444 nan 8.230 nan 0.000 0.432 110 I N -0.898 119.830 120.570 0.263 0.000 2.163 110 I HA -0.335 3.835 4.170 -0.000 0.000 0.243 110 I C 2.542 178.719 176.117 0.101 0.000 1.085 110 I CA 1.286 62.701 61.300 0.190 0.000 1.347 110 I CB -0.621 37.498 38.000 0.198 0.000 1.044 110 I HN 0.295 nan 8.210 nan 0.000 0.408 111 A N 0.163 122.998 122.820 0.026 0.000 1.933 111 A HA -0.233 4.087 4.320 -0.000 0.000 0.218 111 A C 2.048 179.596 177.584 -0.061 0.000 1.175 111 A CA 1.404 53.392 52.037 -0.081 0.000 0.628 111 A CB -1.154 17.729 19.000 -0.195 0.000 0.814 111 A HN 0.563 nan 8.150 nan 0.000 0.444 112 W N -0.968 120.350 121.300 0.030 0.000 2.335 112 W HA -0.205 4.455 4.660 -0.000 0.000 0.311 112 W C 2.391 178.766 176.519 -0.241 0.000 1.213 112 W CA 1.391 58.720 57.345 -0.027 0.000 1.274 112 W CB -0.410 29.021 29.460 -0.048 0.000 1.148 112 W HN 0.519 nan 8.180 nan 0.000 0.498 113 H N -0.843 118.162 119.070 -0.108 0.000 2.428 113 H HA -0.129 4.427 4.556 -0.000 0.000 0.296 113 H C 1.924 176.755 175.328 -0.830 0.000 1.062 113 H CA 1.517 57.141 56.048 -0.707 0.000 1.350 113 H CB -0.697 28.571 29.762 -0.822 0.000 1.403 113 H HN 0.003 nan 8.280 nan 0.000 0.533 114 L N 0.182 121.256 121.223 -0.249 0.000 2.013 114 L HA -0.215 4.125 4.340 -0.000 0.000 0.212 114 L C 1.887 178.707 176.870 -0.083 0.000 1.073 114 L CA 1.655 56.422 54.840 -0.122 0.000 0.753 114 L CB -0.830 41.205 42.059 -0.041 0.000 0.890 114 L HN 0.339 nan 8.230 nan 0.000 0.432 115 C N -0.933 118.334 119.300 -0.055 0.000 2.435 115 C HA -0.076 4.384 4.460 -0.000 0.000 0.279 115 C C 2.736 177.735 174.990 0.015 0.000 1.321 115 C CA 0.611 59.635 59.018 0.009 0.000 1.752 115 C CB -1.055 26.733 27.740 0.079 0.000 1.959 115 C HN 0.584 nan 8.230 nan 0.000 0.500 116 L N -0.475 120.700 121.223 -0.080 0.000 2.072 116 L HA -0.054 4.286 4.340 -0.000 0.000 0.205 116 L C 2.450 179.403 176.870 0.138 0.000 1.079 116 L CA 1.439 56.255 54.840 -0.039 0.000 0.752 116 L CB -0.498 41.410 42.059 -0.251 0.000 0.906 116 L HN 0.221 nan 8.230 nan 0.000 0.436 117 F N -0.271 119.616 119.950 -0.106 0.000 2.187 117 F HA 0.035 4.562 4.527 -0.000 0.000 0.295 117 F C 1.215 177.046 175.800 0.052 0.000 1.091 117 F CA 0.688 58.666 58.000 -0.037 0.000 1.308 117 F CB -0.263 38.673 39.000 -0.106 0.000 1.030 117 F HN -0.062 nan 8.300 nan 0.000 0.487 118 R N 0.519 121.141 120.500 0.204 0.000 2.653 118 R HA 0.227 4.567 4.340 -0.000 0.000 0.269 118 R C -2.204 174.136 176.300 0.068 0.000 1.603 118 R CA -1.345 54.831 56.100 0.127 0.000 1.671 118 R CB 0.081 30.445 30.300 0.108 0.000 1.300 118 R HN 0.049 nan 8.270 nan 0.000 0.668 119 P HA -0.138 nan 4.420 nan 0.000 0.226 119 P C 0.587 177.892 177.300 0.009 0.000 1.153 119 P CA 0.982 64.103 63.100 0.035 0.000 0.777 119 P CB 0.283 32.014 31.700 0.051 0.000 0.794 120 D N 0.018 120.429 120.400 0.018 0.000 2.350 120 D HA -0.145 4.495 4.640 -0.000 0.000 0.216 120 D C 1.235 177.521 176.300 -0.024 0.000 0.968 120 D CA 0.830 54.829 54.000 -0.001 0.000 0.894 120 D CB -0.236 40.572 40.800 0.013 0.000 0.909 120 D HN 0.139 nan 8.370 nan 0.000 0.520 121 K N 0.247 120.634 120.400 -0.022 0.000 2.361 121 K HA 0.178 4.497 4.320 -0.000 0.000 0.194 121 K C 0.194 176.744 176.600 -0.082 0.000 1.032 121 K CA 0.017 56.279 56.287 -0.041 0.000 1.048 121 K CB 1.696 34.186 32.500 -0.016 0.000 0.842 121 K HN 0.101 nan 8.250 nan 0.000 0.526 122 V N 3.003 122.861 119.914 -0.093 0.000 2.444 122 V HA 0.169 4.288 4.120 -0.000 0.000 0.294 122 V C 1.024 177.001 176.094 -0.196 0.000 1.022 122 V CA -0.777 61.440 62.300 -0.137 0.000 0.850 122 V CB 1.807 33.574 31.823 -0.093 0.000 0.992 122 V HN 0.167 nan 8.190 nan 0.000 0.426 123 K N 3.805 124.005 120.400 -0.333 0.000 2.098 123 K HA 0.544 4.864 4.320 -0.000 0.000 0.203 123 K C 0.612 176.913 176.600 -0.498 0.000 1.051 123 K CA 0.971 56.990 56.287 -0.447 0.000 0.957 123 K CB 0.447 32.542 32.500 -0.675 0.000 0.738 123 K HN 0.722 nan 8.250 nan 0.000 0.447 124 A N 0.758 123.340 122.820 -0.397 0.000 2.604 124 A HA 0.592 4.912 4.320 -0.000 0.000 0.295 124 A C -2.162 175.456 177.584 0.057 0.000 1.067 124 A CA -0.886 51.005 52.037 -0.243 0.000 0.683 124 A CB 1.648 20.207 19.000 -0.734 0.000 1.281 124 A HN 0.188 nan 8.150 nan 0.000 0.407 125 L N 1.438 122.762 121.223 0.170 0.000 2.385 125 L HA 0.794 5.134 4.340 -0.000 0.000 0.273 125 L C -1.385 175.488 176.870 0.005 0.000 0.990 125 L CA -0.421 54.444 54.840 0.042 0.000 0.821 125 L CB 2.135 44.153 42.059 -0.069 0.000 1.279 125 L HN 0.493 nan 8.230 nan 0.000 0.412 126 V N 4.920 124.785 119.914 -0.082 0.000 2.313 126 V HA 0.539 4.658 4.120 -0.000 0.000 0.278 126 V C -0.349 175.659 176.094 -0.143 0.000 1.017 126 V CA -0.595 61.605 62.300 -0.166 0.000 0.823 126 V CB 1.034 32.778 31.823 -0.131 0.000 1.010 126 V HN 0.749 nan 8.190 nan 0.000 0.443 127 N N 4.274 122.900 118.700 -0.124 0.000 2.399 127 N HA 0.690 5.430 4.740 -0.000 0.000 0.295 127 N C -0.956 174.566 175.510 0.020 0.000 1.048 127 N CA -0.383 52.629 53.050 -0.064 0.000 0.886 127 N CB 2.017 40.356 38.487 -0.247 0.000 1.185 127 N HN 0.545 nan 8.380 nan 0.000 0.487 128 L N 1.086 122.345 121.223 0.060 0.000 2.346 128 L HA 0.421 4.761 4.340 -0.000 0.000 0.276 128 L C 1.230 178.141 176.870 0.069 0.000 1.006 128 L CA -0.467 54.358 54.840 -0.025 0.000 0.817 128 L CB 1.735 43.866 42.059 0.119 0.000 1.272 128 L HN 0.727 nan 8.230 nan 0.000 0.421 129 S N 2.031 117.671 115.700 -0.099 0.000 1.476 129 S HA -0.189 4.281 4.470 -0.000 0.000 0.242 129 S C 0.242 175.098 174.600 0.428 0.000 0.711 129 S CA 1.389 59.629 58.200 0.066 0.000 1.268 129 S CB -0.778 62.343 63.200 -0.132 0.000 1.523 129 S HN 0.364 nan 8.310 nan 0.000 0.510 130 V N 5.908 126.087 119.914 0.442 0.000 2.334 130 V HA 0.440 4.560 4.120 -0.000 0.000 0.267 130 V C 0.672 177.097 176.094 0.552 0.000 1.040 130 V CA -0.201 62.321 62.300 0.369 0.000 0.866 130 V CB 0.646 32.544 31.823 0.125 0.000 1.019 130 V HN 0.682 nan 8.190 nan 0.000 0.468 131 H N 3.299 122.454 119.070 0.141 0.000 2.671 131 H HA 0.171 4.727 4.556 -0.000 0.000 0.372 131 H C -0.075 175.005 175.328 -0.413 0.000 1.227 131 H CA -0.982 54.764 56.048 -0.505 0.000 1.426 131 H CB 0.495 29.656 29.762 -1.000 0.000 1.480 131 H HN 0.452 nan 8.280 nan 0.000 0.611 132 F N 2.278 121.577 119.950 -1.085 0.000 2.612 132 F HA -0.014 4.513 4.527 -0.000 0.000 0.389 132 F C 0.428 175.751 175.800 -0.795 0.000 1.055 132 F CA -0.016 57.157 58.000 -1.379 0.000 1.232 132 F CB 0.381 38.731 39.000 -1.083 0.000 1.044 132 F HN 0.586 nan 8.300 nan 0.000 0.560 133 S N 6.491 121.438 115.700 -1.255 0.000 2.473 133 S HA 0.201 4.671 4.470 -0.000 0.000 0.312 133 S C -0.279 173.827 174.600 -0.824 0.000 1.087 133 S CA -1.030 56.662 58.200 -0.848 0.000 1.077 133 S CB 0.476 63.343 63.200 -0.555 0.000 1.065 133 S HN 0.757 nan 8.310 nan 0.000 0.510 134 K N 3.151 123.240 120.400 -0.517 0.000 2.416 134 K HA 0.064 4.384 4.320 -0.000 0.000 0.283 134 K C 0.390 176.919 176.600 -0.118 0.000 1.037 134 K CA -0.420 55.768 56.287 -0.165 0.000 0.995 134 K CB 0.449 32.934 32.500 -0.025 0.000 0.938 134 K HN 0.683 nan 8.250 nan 0.000 0.475 135 R N 3.860 124.344 120.500 -0.027 0.000 2.458 135 R HA -0.070 4.269 4.340 -0.000 0.000 0.303 135 R C -0.258 176.112 176.300 0.117 0.000 1.013 135 R CA -0.093 56.040 56.100 0.055 0.000 1.026 135 R CB 0.227 30.538 30.300 0.020 0.000 0.948 135 R HN 0.573 nan 8.270 nan 0.000 0.417 136 N N 5.674 124.504 118.700 0.218 0.000 2.411 136 N HA 0.089 4.829 4.740 -0.000 0.000 0.259 136 N C -2.007 173.741 175.510 0.397 0.000 1.103 136 N CA -2.049 51.132 53.050 0.219 0.000 0.954 136 N CB 1.579 40.147 38.487 0.134 0.000 1.085 136 N HN 0.405 nan 8.380 nan 0.000 0.485 137 P HA -0.022 nan 4.420 nan 0.000 0.226 137 P C 0.756 178.293 177.300 0.394 0.000 1.153 137 P CA 0.894 64.164 63.100 0.283 0.000 0.777 137 P CB 0.482 32.263 31.700 0.134 0.000 0.794 138 K N -0.586 119.970 120.400 0.260 0.000 2.137 138 K HA 0.168 4.488 4.320 -0.000 0.000 0.202 138 K C 1.368 177.975 176.600 0.012 0.000 1.052 138 K CA 0.892 57.260 56.287 0.136 0.000 0.961 138 K CB -0.051 32.478 32.500 0.048 0.000 0.741 138 K HN 0.348 nan 8.250 nan 0.000 0.452 139 M N -0.181 119.336 119.600 -0.138 0.000 2.732 139 M HA 0.273 4.753 4.480 -0.000 0.000 0.272 139 M C -1.587 174.105 176.300 -1.012 0.000 1.203 139 M CA -1.091 53.839 55.300 -0.615 0.000 0.841 139 M CB 1.576 33.969 32.600 -0.344 0.000 1.685 139 M HN -0.105 nan 8.290 nan 0.000 0.492 140 N N 0.571 118.489 118.700 -1.302 0.000 2.381 140 N HA 0.341 5.080 4.740 -0.000 0.000 0.254 140 N C 0.404 175.693 175.510 -0.369 0.000 1.264 140 N CA -0.514 51.955 53.050 -0.968 0.000 0.942 140 N CB 0.590 38.708 38.487 -0.615 0.000 1.190 140 N HN 0.507 nan 8.380 nan 0.000 0.495 141 V N 0.051 119.870 119.914 -0.158 0.000 2.343 141 V HA -0.215 3.905 4.120 -0.000 0.000 0.247 141 V C 2.205 178.243 176.094 -0.093 0.000 1.051 141 V CA 1.533 63.783 62.300 -0.083 0.000 1.036 141 V CB -0.610 31.205 31.823 -0.015 0.000 0.654 141 V HN 0.599 nan 8.190 nan 0.000 0.451 142 V N -0.136 119.736 119.914 -0.071 0.000 2.255 142 V HA -0.307 3.812 4.120 -0.000 0.000 0.247 142 V C 2.379 178.409 176.094 -0.107 0.000 1.051 142 V CA 2.321 64.584 62.300 -0.062 0.000 1.018 142 V CB -0.736 31.078 31.823 -0.016 0.000 0.641 142 V HN 0.600 nan 8.190 nan 0.000 0.445 143 E N 0.287 120.403 120.200 -0.140 0.000 2.077 143 E HA -0.154 4.196 4.350 -0.000 0.000 0.193 143 E C 2.326 178.838 176.600 -0.148 0.000 0.989 143 E CA 1.238 57.550 56.400 -0.147 0.000 0.800 143 E CB -0.515 29.069 29.700 -0.194 0.000 0.746 143 E HN 0.657 nan 8.360 nan 0.000 0.452 144 G N 1.018 109.719 108.800 -0.164 0.000 2.418 144 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.217 144 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.217 144 G C 1.544 176.355 174.900 -0.148 0.000 1.158 144 G CA 0.428 45.441 45.100 -0.145 0.000 0.771 144 G HN 0.091 nan 8.290 nan 0.000 0.545 145 L N -0.117 121.007 121.223 -0.164 0.000 2.240 145 L HA 0.107 4.447 4.340 -0.000 0.000 0.211 145 L C 2.739 179.464 176.870 -0.242 0.000 1.106 145 L CA 0.816 55.524 54.840 -0.220 0.000 0.793 145 L CB -0.177 41.669 42.059 -0.355 0.000 0.927 145 L HN 0.188 nan 8.230 nan 0.000 0.446 146 K N 0.644 120.938 120.400 -0.177 0.000 2.097 146 K HA -0.148 4.172 4.320 -0.000 0.000 0.205 146 K C 2.139 178.701 176.600 -0.063 0.000 1.050 146 K CA 1.180 57.419 56.287 -0.081 0.000 0.938 146 K CB -0.009 32.460 32.500 -0.052 0.000 0.718 146 K HN 0.251 nan 8.250 nan 0.000 0.442 147 A N 1.175 123.935 122.820 -0.100 0.000 1.933 147 A HA -0.130 4.190 4.320 -0.000 0.000 0.218 147 A C 1.997 179.499 177.584 -0.136 0.000 1.175 147 A CA 1.352 53.329 52.037 -0.100 0.000 0.628 147 A CB -0.407 18.529 19.000 -0.107 0.000 0.814 147 A HN 0.316 nan 8.150 nan 0.000 0.444 148 I N -2.723 117.714 120.570 -0.222 0.000 2.296 148 I HA -0.079 4.090 4.170 -0.000 0.000 0.242 148 I C 1.777 177.652 176.117 -0.404 0.000 1.087 148 I CA 1.180 62.230 61.300 -0.416 0.000 1.393 148 I CB -0.180 37.396 38.000 -0.707 0.000 1.093 148 I HN 0.295 nan 8.210 nan 0.000 0.421 149 F N 0.542 120.488 119.950 -0.007 0.000 2.721 149 F HA 0.397 4.924 4.527 -0.000 0.000 0.301 149 F C 1.266 177.189 175.800 0.204 0.000 1.096 149 F CA 0.242 58.327 58.000 0.142 0.000 1.308 149 F CB 0.309 39.431 39.000 0.205 0.000 1.086 149 F HN 0.152 nan 8.300 nan 0.000 0.587 150 G N 0.920 109.853 108.800 0.222 0.000 2.757 150 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.638 150 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.638 150 G C 0.439 175.455 174.900 0.193 0.000 1.344 150 G CA -0.041 45.160 45.100 0.169 0.000 0.855 150 G HN 0.277 nan 8.290 nan 0.000 0.537 151 E N -0.755 119.525 120.200 0.134 0.000 2.204 151 E HA -0.137 4.213 4.350 -0.000 0.000 0.195 151 E C 1.404 178.101 176.600 0.161 0.000 0.990 151 E CA 1.461 57.930 56.400 0.115 0.000 0.821 151 E CB -0.041 29.703 29.700 0.074 0.000 0.750 151 E HN 0.454 nan 8.360 nan 0.000 0.477 152 D N -0.369 120.164 120.400 0.223 0.000 2.355 152 D HA -0.075 4.565 4.640 -0.000 0.000 0.218 152 D C 0.451 176.967 176.300 0.361 0.000 1.004 152 D CA 0.266 54.430 54.000 0.273 0.000 0.880 152 D CB -0.272 40.672 40.800 0.239 0.000 0.911 152 D HN 0.264 nan 8.370 nan 0.000 0.528 153 H N 1.005 120.215 119.070 0.233 0.000 3.064 153 H HA -0.138 4.418 4.556 -0.000 0.000 0.329 153 H C 1.169 176.448 175.328 -0.082 0.000 1.020 153 H CA 0.386 56.432 56.048 -0.004 0.000 1.402 153 H CB 0.541 30.305 29.762 0.004 0.000 1.379 153 H HN 0.197 nan 8.280 nan 0.000 0.594 154 Y N 3.987 123.869 120.300 -0.697 0.000 2.151 154 Y HA -0.207 4.343 4.550 -0.000 0.000 0.284 154 Y C 2.177 177.520 175.900 -0.929 0.000 1.166 154 Y CA 1.334 59.035 58.100 -0.665 0.000 1.163 154 Y CB -0.464 37.592 38.460 -0.674 0.000 0.974 154 Y HN 0.475 nan 8.280 nan 0.000 0.511 155 I N 0.227 120.119 120.570 -1.130 0.000 2.315 155 I HA -0.260 3.910 4.170 -0.000 0.000 0.248 155 I C 2.799 178.799 176.117 -0.196 0.000 1.117 155 I CA 1.547 62.438 61.300 -0.683 0.000 1.404 155 I CB -0.505 37.263 38.000 -0.387 0.000 1.071 155 I HN 0.395 nan 8.210 nan 0.000 0.419 156 S N 0.723 116.388 115.700 -0.057 0.000 2.355 156 S HA -0.113 4.357 4.470 -0.000 0.000 0.222 156 S C 2.197 176.812 174.600 0.025 0.000 1.031 156 S CA 1.032 59.241 58.200 0.014 0.000 0.993 156 S CB -0.062 63.175 63.200 0.061 0.000 0.859 156 S HN 0.270 nan 8.310 nan 0.000 0.453 157 R N 0.258 120.769 120.500 0.017 0.000 2.148 157 R HA 0.044 4.384 4.340 -0.000 0.000 0.227 157 R C 1.587 177.970 176.300 0.139 0.000 1.103 157 R CA 0.674 56.816 56.100 0.071 0.000 0.983 157 R CB -0.958 29.414 30.300 0.120 0.000 0.874 157 R HN 0.458 nan 8.270 nan 0.000 0.451 158 F N 1.662 121.528 119.950 -0.140 0.000 2.604 158 F HA -0.021 4.506 4.527 -0.000 0.000 0.298 158 F C 2.232 177.969 175.800 -0.104 0.000 1.131 158 F CA 0.413 58.301 58.000 -0.187 0.000 1.457 158 F CB -0.296 38.543 39.000 -0.270 0.000 1.095 158 F HN -0.046 nan 8.300 nan 0.000 0.574 159 Q N -0.068 119.802 119.800 0.117 0.000 2.046 159 Q HA -0.036 4.304 4.340 -0.000 0.000 0.200 159 Q C 0.770 176.788 176.000 0.031 0.000 0.975 159 Q CA 0.741 56.589 55.803 0.074 0.000 0.836 159 Q CB -0.624 28.148 28.738 0.057 0.000 0.896 159 Q HN 0.087 nan 8.270 nan 0.000 0.428 160 V N 4.020 123.940 119.914 0.010 0.000 2.455 160 V HA 0.124 4.244 4.120 -0.000 0.000 0.273 160 V C -2.148 173.924 176.094 -0.037 0.000 1.045 160 V CA -1.414 60.880 62.300 -0.010 0.000 0.976 160 V CB 0.612 32.429 31.823 -0.010 0.000 0.993 160 V HN 0.099 nan 8.190 nan 0.000 0.475 161 P HA 0.211 nan 4.420 nan 0.000 0.264 161 P C 1.047 178.310 177.300 -0.062 0.000 1.193 161 P CA 1.406 64.470 63.100 -0.060 0.000 0.763 161 P CB 0.631 32.304 31.700 -0.045 0.000 0.810 162 G N 2.326 111.076 108.800 -0.084 0.000 2.299 162 G HA2 -0.322 3.637 3.960 -0.000 0.000 0.237 162 G HA3 -0.322 3.637 3.960 -0.000 0.000 0.237 162 G C 1.184 176.021 174.900 -0.104 0.000 1.027 162 G CA 0.458 45.511 45.100 -0.079 0.000 0.619 162 G HN 0.542 nan 8.290 nan 0.000 0.513 163 E N -0.078 120.054 120.200 -0.113 0.000 2.015 163 E HA 0.040 4.389 4.350 -0.000 0.000 0.191 163 E C 2.435 178.908 176.600 -0.212 0.000 0.991 163 E CA 1.350 57.677 56.400 -0.121 0.000 0.802 163 E CB -0.144 29.508 29.700 -0.081 0.000 0.759 163 E HN 0.500 nan 8.360 nan 0.000 0.447 164 I N 1.445 121.825 120.570 -0.317 0.000 2.394 164 I HA -0.183 3.986 4.170 -0.000 0.000 0.251 164 I C 1.674 177.334 176.117 -0.760 0.000 1.136 164 I CA 1.282 62.203 61.300 -0.632 0.000 1.425 164 I CB -0.053 37.487 38.000 -0.767 0.000 1.079 164 I HN 0.111 nan 8.210 nan 0.000 0.425 165 E N 0.600 120.545 120.200 -0.425 0.000 2.058 165 E HA -0.211 4.138 4.350 -0.000 0.000 0.194 165 E C 2.271 178.794 176.600 -0.129 0.000 0.997 165 E CA 1.665 57.939 56.400 -0.211 0.000 0.801 165 E CB -0.527 29.120 29.700 -0.089 0.000 0.746 165 E HN 0.580 nan 8.360 nan 0.000 0.450 166 A N 0.597 123.337 122.820 -0.133 0.000 1.969 166 A HA -0.201 4.119 4.320 -0.000 0.000 0.218 166 A C 2.107 179.650 177.584 -0.070 0.000 1.169 166 A CA 1.634 53.628 52.037 -0.072 0.000 0.635 166 A CB -0.393 18.570 19.000 -0.062 0.000 0.810 166 A HN 0.183 nan 8.150 nan 0.000 0.445 167 E N -0.309 119.797 120.200 -0.156 0.000 2.072 167 E HA -0.106 4.244 4.350 -0.000 0.000 0.191 167 E C 1.574 178.202 176.600 0.046 0.000 0.985 167 E CA 1.427 57.763 56.400 -0.106 0.000 0.801 167 E CB -0.420 29.148 29.700 -0.221 0.000 0.750 167 E HN 0.708 nan 8.360 nan 0.000 0.452 168 F N -0.346 119.514 119.950 -0.150 0.000 2.367 168 F HA 0.011 4.537 4.527 -0.000 0.000 0.298 168 F C 2.270 178.032 175.800 -0.063 0.000 1.094 168 F CA -0.079 57.820 58.000 -0.169 0.000 1.409 168 F CB -0.101 38.697 39.000 -0.336 0.000 1.064 168 F HN 0.145 nan 8.300 nan 0.000 0.528 169 A N 1.612 124.519 122.820 0.146 0.000 1.873 169 A HA -0.214 4.106 4.320 -0.000 0.000 0.218 169 A C -0.061 177.567 177.584 0.074 0.000 1.193 169 A CA 1.857 53.955 52.037 0.102 0.000 0.629 169 A CB -2.137 16.898 19.000 0.058 0.000 0.826 169 A HN 0.235 nan 8.150 nan 0.000 0.447 170 P HA 0.011 nan 4.420 nan 0.000 0.229 170 P C 1.304 178.627 177.300 0.039 0.000 1.160 170 P CA 0.717 63.842 63.100 0.042 0.000 0.777 170 P CB -0.110 31.610 31.700 0.034 0.000 0.814 171 I N -0.823 119.776 120.570 0.049 0.000 2.406 171 I HA 0.093 4.263 4.170 -0.000 0.000 0.249 171 I C 1.130 177.250 176.117 0.005 0.000 1.122 171 I CA 0.956 62.269 61.300 0.022 0.000 1.431 171 I CB -0.959 37.049 38.000 0.014 0.000 1.087 171 I HN 0.040 nan 8.210 nan 0.000 0.424 172 G N 0.321 109.138 108.800 0.029 0.000 2.721 172 G HA2 -0.074 3.886 3.960 -0.000 0.000 0.686 172 G HA3 -0.074 3.886 3.960 -0.000 0.000 0.686 172 G C 0.516 175.435 174.900 0.032 0.000 1.236 172 G CA -0.368 44.756 45.100 0.039 0.000 0.786 172 G HN 0.328 nan 8.290 nan 0.000 0.616 173 A N 1.411 124.295 122.820 0.107 0.000 1.908 173 A HA -0.057 4.263 4.320 -0.000 0.000 0.218 173 A C 2.326 179.934 177.584 0.039 0.000 1.181 173 A CA 2.582 54.722 52.037 0.172 0.000 0.627 173 A CB -0.385 18.704 19.000 0.148 0.000 0.818 173 A HN 1.177 nan 8.150 nan 0.000 0.445 174 K N -0.292 120.111 120.400 0.004 0.000 2.009 174 K HA -0.137 4.182 4.320 -0.000 0.000 0.210 174 K C 2.274 178.833 176.600 -0.068 0.000 1.049 174 K CA 1.777 58.049 56.287 -0.025 0.000 0.929 174 K CB -0.222 32.266 32.500 -0.020 0.000 0.714 174 K HN 0.433 nan 8.250 nan 0.000 0.440 175 S N 0.226 115.881 115.700 -0.075 0.000 2.368 175 S HA -0.105 4.364 4.470 -0.000 0.000 0.224 175 S C 1.949 176.451 174.600 -0.163 0.000 1.029 175 S CA 1.237 59.379 58.200 -0.097 0.000 0.988 175 S CB -0.145 63.013 63.200 -0.071 0.000 0.838 175 S HN 0.131 nan 8.310 nan 0.000 0.462 176 V N 2.123 121.884 119.914 -0.256 0.000 2.255 176 V HA -0.183 3.937 4.120 -0.000 0.000 0.247 176 V C 2.205 178.063 176.094 -0.394 0.000 1.051 176 V CA 1.653 63.666 62.300 -0.479 0.000 1.018 176 V CB -0.719 30.532 31.823 -0.954 0.000 0.641 176 V HN 0.395 nan 8.190 nan 0.000 0.445 177 L N -0.400 120.649 121.223 -0.289 0.000 2.056 177 L HA -0.195 4.145 4.340 -0.000 0.000 0.207 177 L C 2.605 179.325 176.870 -0.249 0.000 1.078 177 L CA 1.877 56.547 54.840 -0.284 0.000 0.749 177 L CB -0.573 41.361 42.059 -0.209 0.000 0.901 177 L HN 0.291 nan 8.230 nan 0.000 0.433 178 K N 0.407 120.699 120.400 -0.180 0.000 2.032 178 K HA -0.272 4.048 4.320 -0.000 0.000 0.209 178 K C 2.239 178.765 176.600 -0.124 0.000 1.048 178 K CA 1.657 57.851 56.287 -0.155 0.000 0.927 178 K CB 0.051 32.481 32.500 -0.116 0.000 0.712 178 K HN -0.066 nan 8.250 nan 0.000 0.441 179 K N 0.904 121.239 120.400 -0.107 0.000 2.057 179 K HA -0.073 4.247 4.320 -0.000 0.000 0.207 179 K C 1.847 178.467 176.600 0.034 0.000 1.049 179 K CA 1.416 57.682 56.287 -0.036 0.000 0.931 179 K CB -0.107 32.359 32.500 -0.056 0.000 0.714 179 K HN 0.196 nan 8.250 nan 0.000 0.440 180 I N -0.045 120.474 120.570 -0.085 0.000 2.193 180 I HA -0.241 3.929 4.170 -0.000 0.000 0.240 180 I C 1.992 178.180 176.117 0.119 0.000 1.084 180 I CA 0.978 62.265 61.300 -0.021 0.000 1.365 180 I CB -0.188 37.643 38.000 -0.282 0.000 1.064 180 I HN 0.088 nan 8.210 nan 0.000 0.410 181 L N 0.350 121.427 121.223 -0.244 0.000 2.131 181 L HA -0.177 4.163 4.340 -0.000 0.000 0.210 181 L C 2.412 179.244 176.870 -0.063 0.000 1.092 181 L CA 1.785 56.284 54.840 -0.569 0.000 0.759 181 L CB -0.760 40.965 42.059 -0.557 0.000 0.903 181 L HN 0.446 nan 8.230 nan 0.000 0.435 182 T N -4.657 109.920 114.554 0.039 0.000 3.086 182 T HA -0.037 4.313 4.350 -0.000 0.000 0.250 182 T C 0.409 175.264 174.700 0.259 0.000 1.074 182 T CA -0.356 61.815 62.100 0.118 0.000 0.988 182 T CB -0.383 68.456 68.868 -0.048 0.000 0.988 182 T HN 0.082 nan 8.240 nan 0.000 0.530 183 Y N 2.530 122.970 120.300 0.234 0.000 2.511 183 Y HA 0.335 4.885 4.550 -0.000 0.000 0.332 183 Y C 1.196 177.204 175.900 0.180 0.000 1.177 183 Y CA -0.672 57.546 58.100 0.195 0.000 1.422 183 Y CB 0.548 39.170 38.460 0.269 0.000 1.271 183 Y HN 0.009 nan 8.280 nan 0.000 0.550 184 R N 2.430 122.589 120.500 -0.569 0.000 2.556 184 R HA 0.095 4.434 4.340 -0.000 0.000 0.276 184 R C -0.677 175.222 176.300 -0.667 0.000 0.931 184 R CA -0.210 55.635 56.100 -0.424 0.000 1.061 184 R CB 0.448 30.622 30.300 -0.209 0.000 1.432 184 R HN 0.651 nan 8.270 nan 0.000 0.547 185 D N 2.027 121.732 120.400 -1.157 0.000 2.345 185 D HA 0.058 4.697 4.640 -0.000 0.000 0.247 185 D C -1.375 174.614 176.300 -0.519 0.000 1.108 185 D CA -1.888 51.680 54.000 -0.720 0.000 0.894 185 D CB 1.426 41.938 40.800 -0.480 0.000 1.203 185 D HN -0.120 nan 8.370 nan 0.000 0.430 186 P HA -0.003 nan 4.420 nan 0.000 0.230 186 P C -0.242 176.961 177.300 -0.163 0.000 1.158 186 P CA 0.182 63.079 63.100 -0.338 0.000 0.769 186 P CB 0.086 31.321 31.700 -0.776 0.000 0.807 187 A N 2.024 124.780 122.820 -0.105 0.000 2.386 187 A HA 0.437 4.756 4.320 -0.000 0.000 0.248 187 A C -2.048 175.388 177.584 -0.247 0.000 1.082 187 A CA -1.409 50.578 52.037 -0.083 0.000 0.789 187 A CB -0.746 18.276 19.000 0.036 0.000 1.025 187 A HN 0.061 nan 8.150 nan 0.000 0.490 188 P HA 0.205 nan 4.420 nan 0.000 0.274 188 P C -0.657 176.054 177.300 -0.982 0.000 1.237 188 P CA -0.148 62.518 63.100 -0.724 0.000 0.793 188 P CB 0.267 31.466 31.700 -0.836 0.000 0.977 189 F N 0.595 119.925 119.950 -1.033 0.000 2.572 189 F HA 0.098 4.625 4.527 -0.000 0.000 0.370 189 F C 0.712 175.895 175.800 -1.028 0.000 1.103 189 F CA 1.154 58.488 58.000 -1.110 0.000 1.286 189 F CB -0.290 37.966 39.000 -1.239 0.000 1.105 189 F HN 0.196 nan 8.300 nan 0.000 0.583 190 Y N 2.532 122.538 120.300 -0.490 0.000 2.364 190 Y HA 0.471 5.021 4.550 -0.000 0.000 0.340 190 Y C -0.719 174.846 175.900 -0.557 0.000 0.975 190 Y CA -1.064 56.825 58.100 -0.352 0.000 1.089 190 Y CB 1.187 39.536 38.460 -0.184 0.000 1.192 190 Y HN 0.329 nan 8.280 nan 0.000 0.454 191 F N 4.055 124.091 119.950 0.142 0.000 2.531 191 F HA 0.426 4.953 4.527 -0.000 0.000 0.333 191 F C -2.506 173.341 175.800 0.079 0.000 1.292 191 F CA -2.664 55.394 58.000 0.096 0.000 1.184 191 F CB 0.638 39.680 39.000 0.070 0.000 1.426 191 F HN 0.256 nan 8.300 nan 0.000 0.559 192 P HA -0.018 nan 4.420 nan 0.000 0.268 192 P C -0.122 177.245 177.300 0.113 0.000 1.205 192 P CA -0.306 62.868 63.100 0.122 0.000 0.771 192 P CB 0.691 32.431 31.700 0.066 0.000 0.858 193 K N 2.439 122.888 120.400 0.080 0.000 2.472 193 K HA 0.205 4.524 4.320 -0.000 0.000 0.280 193 K C 1.284 177.913 176.600 0.047 0.000 1.028 193 K CA 1.173 57.493 56.287 0.055 0.000 1.045 193 K CB -0.827 31.695 32.500 0.036 0.000 0.902 193 K HN 0.746 nan 8.250 nan 0.000 0.478 194 G N 3.631 112.458 108.800 0.045 0.000 2.184 194 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.264 194 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.264 194 G C 0.613 175.543 174.900 0.051 0.000 0.975 194 G CA 0.633 45.757 45.100 0.040 0.000 0.642 194 G HN 0.699 nan 8.290 nan 0.000 0.536 195 K N 0.531 120.973 120.400 0.071 0.000 2.374 195 K HA 0.376 4.696 4.320 -0.000 0.000 0.196 195 K C 2.108 178.768 176.600 0.100 0.000 1.023 195 K CA 0.558 56.888 56.287 0.071 0.000 1.103 195 K CB 0.180 32.717 32.500 0.062 0.000 0.848 195 K HN 0.947 nan 8.250 nan 0.000 0.528 196 G N 2.122 111.003 108.800 0.136 0.000 2.690 196 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.334 196 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.334 196 G C 0.568 175.618 174.900 0.250 0.000 1.250 196 G CA 0.559 45.770 45.100 0.186 0.000 0.994 196 G HN 0.281 nan 8.290 nan 0.000 0.549 197 L N 1.181 122.500 121.223 0.160 0.000 2.667 197 L HA 0.287 4.627 4.340 -0.000 0.000 0.232 197 L C 2.248 179.146 176.870 0.047 0.000 1.138 197 L CA 0.377 55.287 54.840 0.117 0.000 0.921 197 L CB 0.075 42.174 42.059 0.068 0.000 1.180 197 L HN 0.587 nan 8.230 nan 0.000 0.487 198 E N 1.463 121.692 120.200 0.049 0.000 2.209 198 E HA -0.186 4.164 4.350 -0.000 0.000 0.196 198 E C 2.005 178.610 176.600 0.008 0.000 0.993 198 E CA 1.225 57.640 56.400 0.025 0.000 0.819 198 E CB 0.040 29.756 29.700 0.026 0.000 0.745 198 E HN 0.530 nan 8.360 nan 0.000 0.477 199 A N 0.624 123.441 122.820 -0.005 0.000 2.251 199 A HA 0.121 4.441 4.320 -0.000 0.000 0.209 199 A C 0.815 178.388 177.584 -0.019 0.000 1.187 199 A CA -0.067 51.959 52.037 -0.018 0.000 0.823 199 A CB -0.006 18.982 19.000 -0.020 0.000 0.846 199 A HN 0.045 nan 8.150 nan 0.000 0.486 200 I N 2.575 123.127 120.570 -0.030 0.000 2.307 200 I HA 0.241 4.411 4.170 -0.000 0.000 0.289 200 I C -2.208 173.956 176.117 0.078 0.000 1.021 200 I CA -2.228 59.070 61.300 -0.003 0.000 1.224 200 I CB 1.494 39.469 38.000 -0.040 0.000 1.376 200 I HN 0.077 nan 8.210 nan 0.000 0.470 201 P HA 0.110 nan 4.420 nan 0.000 0.271 201 P C -1.044 176.317 177.300 0.102 0.000 1.218 201 P CA -0.211 62.942 63.100 0.089 0.000 0.780 201 P CB 0.915 32.651 31.700 0.061 0.000 0.901 202 D N 0.545 120.971 120.400 0.044 0.000 2.210 202 D HA 0.409 5.048 4.640 -0.000 0.000 0.249 202 D C 0.208 176.502 176.300 -0.010 0.000 1.078 202 D CA -0.065 53.952 54.000 0.029 0.000 0.875 202 D CB 1.633 42.440 40.800 0.011 0.000 1.175 202 D HN 0.351 nan 8.370 nan 0.000 0.440 203 A N 2.965 125.774 122.820 -0.019 0.000 2.286 203 A HA 0.555 4.875 4.320 -0.000 0.000 0.286 203 A C -2.156 175.408 177.584 -0.034 0.000 1.097 203 A CA -1.152 50.856 52.037 -0.048 0.000 0.821 203 A CB -0.136 18.832 19.000 -0.053 0.000 1.076 203 A HN 0.339 nan 8.150 nan 0.000 0.490 204 P HA 0.063 nan 4.420 nan 0.000 0.263 204 P C 0.979 178.264 177.300 -0.025 0.000 1.175 204 P CA -0.086 62.998 63.100 -0.028 0.000 0.761 204 P CB 0.352 32.037 31.700 -0.025 0.000 0.794 205 V N 2.972 122.868 119.914 -0.030 0.000 2.407 205 V HA -0.289 3.830 4.120 -0.000 0.000 0.248 205 V C 2.302 178.370 176.094 -0.044 0.000 1.055 205 V CA 2.405 64.679 62.300 -0.044 0.000 1.049 205 V CB -1.493 30.304 31.823 -0.043 0.000 0.662 205 V HN 0.709 nan 8.190 nan 0.000 0.455 206 A N -0.212 122.594 122.820 -0.022 0.000 2.024 206 A HA -0.138 4.182 4.320 -0.000 0.000 0.220 206 A C 2.134 179.727 177.584 0.014 0.000 1.164 206 A CA 1.564 53.596 52.037 -0.008 0.000 0.643 206 A CB -0.528 18.474 19.000 0.003 0.000 0.806 206 A HN 0.558 nan 8.150 nan 0.000 0.451 207 L N 0.141 121.379 121.223 0.025 0.000 2.478 207 L HA -0.044 4.296 4.340 -0.000 0.000 0.223 207 L C 1.832 178.780 176.870 0.129 0.000 1.140 207 L CA 1.099 55.994 54.840 0.092 0.000 0.842 207 L CB -0.077 42.030 42.059 0.081 0.000 0.953 207 L HN 0.524 nan 8.230 nan 0.000 0.452 208 S N -2.473 113.188 115.700 -0.066 0.000 2.601 208 S HA 0.032 4.502 4.470 -0.000 0.000 0.244 208 S C 1.616 175.888 174.600 -0.546 0.000 1.001 208 S CA 0.045 57.989 58.200 -0.427 0.000 0.984 208 S CB 0.157 63.120 63.200 -0.394 0.000 0.842 208 S HN 0.349 nan 8.310 nan 0.000 0.474 209 S N 1.762 117.331 115.700 -0.218 0.000 2.469 209 S HA -0.103 4.366 4.470 -0.000 0.000 0.238 209 S C 1.731 176.280 174.600 -0.084 0.000 0.998 209 S CA 0.331 58.455 58.200 -0.127 0.000 0.957 209 S CB -1.079 62.111 63.200 -0.017 0.000 0.764 209 S HN 0.898 nan 8.310 nan 0.000 0.514 210 W N 0.735 122.040 121.300 0.009 0.000 2.525 210 W HA 0.264 4.923 4.660 -0.000 0.000 0.259 210 W C 0.293 176.829 176.519 0.028 0.000 1.253 210 W CA -0.515 56.835 57.345 0.008 0.000 1.262 210 W CB -0.623 28.836 29.460 -0.002 0.000 1.122 210 W HN 0.294 nan 8.180 nan 0.000 0.607 211 L N 3.523 124.445 121.223 -0.502 0.000 2.277 211 L HA 0.307 4.646 4.340 -0.000 0.000 0.284 211 L C 0.630 177.378 176.870 -0.204 0.000 1.028 211 L CA -0.873 53.727 54.840 -0.400 0.000 0.835 211 L CB 0.933 42.446 42.059 -0.910 0.000 1.215 211 L HN 0.009 nan 8.230 nan 0.000 0.425 212 S N 1.960 117.638 115.700 -0.036 0.000 2.614 212 S HA 0.183 4.653 4.470 -0.000 0.000 0.265 212 S C 1.013 175.606 174.600 -0.011 0.000 1.303 212 S CA 0.057 58.248 58.200 -0.015 0.000 1.000 212 S CB 1.102 64.324 63.200 0.037 0.000 0.935 212 S HN 0.710 nan 8.310 nan 0.000 0.551 213 E N 0.650 120.842 120.200 -0.013 0.000 2.110 213 E HA -0.204 4.146 4.350 -0.000 0.000 0.193 213 E C 1.871 178.485 176.600 0.022 0.000 0.988 213 E CA 1.904 58.300 56.400 -0.008 0.000 0.804 213 E CB -0.304 29.388 29.700 -0.013 0.000 0.745 213 E HN 0.856 nan 8.360 nan 0.000 0.458 214 E N -0.089 120.134 120.200 0.039 0.000 2.077 214 E HA -0.228 4.122 4.350 -0.000 0.000 0.193 214 E C 1.838 178.497 176.600 0.098 0.000 0.989 214 E CA 1.290 57.725 56.400 0.059 0.000 0.800 214 E CB -0.001 29.738 29.700 0.065 0.000 0.746 214 E HN 0.388 nan 8.360 nan 0.000 0.452 215 E N 0.248 120.533 120.200 0.142 0.000 2.047 215 E HA -0.191 4.159 4.350 -0.000 0.000 0.191 215 E C 2.152 178.916 176.600 0.274 0.000 0.987 215 E CA 0.878 57.435 56.400 0.261 0.000 0.799 215 E CB -0.120 29.745 29.700 0.275 0.000 0.752 215 E HN 0.180 nan 8.360 nan 0.000 0.449 216 L N 1.826 123.161 121.223 0.187 0.000 2.013 216 L HA -0.225 4.115 4.340 -0.000 0.000 0.212 216 L C 1.521 178.474 176.870 0.140 0.000 1.073 216 L CA 1.968 56.909 54.840 0.168 0.000 0.753 216 L CB -0.427 41.647 42.059 0.026 0.000 0.890 216 L HN -0.002 nan 8.230 nan 0.000 0.432 217 D N -1.650 118.789 120.400 0.064 0.000 2.182 217 D HA -0.256 4.384 4.640 -0.000 0.000 0.201 217 D C 1.995 178.267 176.300 -0.046 0.000 0.986 217 D CA 1.508 55.513 54.000 0.008 0.000 0.847 217 D CB -0.255 40.540 40.800 -0.007 0.000 0.942 217 D HN 0.540 nan 8.370 nan 0.000 0.467 218 Y N 0.176 120.344 120.300 -0.220 0.000 2.114 218 Y HA -0.328 4.221 4.550 -0.000 0.000 0.284 218 Y C 2.066 177.736 175.900 -0.383 0.000 1.143 218 Y CA 1.663 59.478 58.100 -0.475 0.000 1.135 218 Y CB -0.403 37.398 38.460 -1.098 0.000 0.980 218 Y HN -0.028 nan 8.280 nan 0.000 0.499 219 Y N -0.487 119.834 120.300 0.035 0.000 2.145 219 Y HA -0.254 4.296 4.550 -0.000 0.000 0.286 219 Y C 2.664 178.622 175.900 0.097 0.000 1.145 219 Y CA 1.356 59.531 58.100 0.124 0.000 1.148 219 Y CB -1.235 37.305 38.460 0.132 0.000 0.981 219 Y HN 0.217 nan 8.280 nan 0.000 0.507 220 A N 0.649 123.567 122.820 0.164 0.000 1.883 220 A HA -0.249 4.071 4.320 -0.000 0.000 0.217 220 A C 2.092 179.672 177.584 -0.007 0.000 1.186 220 A CA 2.118 54.198 52.037 0.072 0.000 0.624 220 A CB -0.844 18.172 19.000 0.027 0.000 0.822 220 A HN 0.472 nan 8.150 nan 0.000 0.444 221 N N -0.283 118.357 118.700 -0.100 0.000 2.149 221 N HA -0.158 4.582 4.740 -0.000 0.000 0.188 221 N C 1.655 177.038 175.510 -0.212 0.000 1.019 221 N CA 1.742 54.691 53.050 -0.168 0.000 0.857 221 N CB -0.316 38.026 38.487 -0.240 0.000 0.997 221 N HN 0.488 nan 8.380 nan 0.000 0.426 222 K N 0.352 120.586 120.400 -0.276 0.000 2.031 222 K HA 0.087 4.407 4.320 -0.000 0.000 0.205 222 K C 1.685 178.078 176.600 -0.344 0.000 1.049 222 K CA 0.985 57.067 56.287 -0.342 0.000 0.939 222 K CB -0.467 31.781 32.500 -0.420 0.000 0.717 222 K HN 0.061 nan 8.250 nan 0.000 0.438 223 F N 0.652 120.445 119.950 -0.262 0.000 2.407 223 F HA 0.001 4.528 4.527 -0.000 0.000 0.299 223 F C 2.094 177.667 175.800 -0.379 0.000 1.097 223 F CA 0.877 58.611 58.000 -0.443 0.000 1.422 223 F CB -0.071 38.495 39.000 -0.724 0.000 1.067 223 F HN 0.142 nan 8.300 nan 0.000 0.539 224 E N 0.326 120.481 120.200 -0.075 0.000 2.150 224 E HA -0.210 4.140 4.350 -0.000 0.000 0.193 224 E C 2.151 178.701 176.600 -0.082 0.000 0.985 224 E CA 1.037 57.404 56.400 -0.053 0.000 0.814 224 E CB -0.193 29.487 29.700 -0.034 0.000 0.752 224 E HN 0.445 nan 8.360 nan 0.000 0.466 225 Q N -0.511 119.213 119.800 -0.128 0.000 2.020 225 Q HA -0.121 4.219 4.340 -0.000 0.000 0.198 225 Q C 1.932 177.854 176.000 -0.130 0.000 0.974 225 Q CA 2.164 57.891 55.803 -0.127 0.000 0.829 225 Q CB -0.114 28.531 28.738 -0.154 0.000 0.894 225 Q HN 0.467 nan 8.270 nan 0.000 0.433 226 T N -2.826 111.612 114.554 -0.193 0.000 3.043 226 T HA 0.303 4.653 4.350 -0.000 0.000 0.263 226 T C 1.027 175.643 174.700 -0.140 0.000 1.094 226 T CA 0.572 62.560 62.100 -0.186 0.000 1.127 226 T CB -0.058 68.635 68.868 -0.292 0.000 0.905 226 T HN 0.608 nan 8.240 nan 0.000 0.490 227 G N 0.924 109.638 108.800 -0.143 0.000 2.796 227 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.226 227 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.226 227 G C -0.094 174.731 174.900 -0.125 0.000 1.381 227 G CA -0.146 44.913 45.100 -0.068 0.000 0.867 227 G HN 0.300 nan 8.290 nan 0.000 0.552 228 F N 0.278 120.292 119.950 0.108 0.000 2.695 228 F HA 0.202 4.728 4.527 -0.000 0.000 0.303 228 F C 2.789 178.577 175.800 -0.019 0.000 1.091 228 F CA 1.019 59.092 58.000 0.121 0.000 1.300 228 F CB 0.388 39.465 39.000 0.128 0.000 1.071 228 F HN 0.492 nan 8.300 nan 0.000 0.578 229 T N -0.254 114.337 114.554 0.061 0.000 2.652 229 T HA -0.188 4.161 4.350 -0.000 0.000 0.267 229 T C 2.483 177.069 174.700 -0.190 0.000 1.039 229 T CA 1.731 63.788 62.100 -0.072 0.000 1.153 229 T CB -0.900 67.924 68.868 -0.074 0.000 0.863 229 T HN 0.447 nan 8.240 nan 0.000 0.428 230 G N 1.229 109.925 108.800 -0.173 0.000 2.476 230 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.218 230 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.218 230 G C 1.840 176.592 174.900 -0.246 0.000 1.164 230 G CA 1.124 46.095 45.100 -0.215 0.000 0.768 230 G HN 0.607 nan 8.290 nan 0.000 0.560 231 A N -0.140 122.496 122.820 -0.307 0.000 1.902 231 A HA 0.100 4.420 4.320 -0.000 0.000 0.217 231 A C 2.592 180.182 177.584 0.010 0.000 1.181 231 A CA 1.893 53.746 52.037 -0.307 0.000 0.623 231 A CB -0.610 18.388 19.000 -0.003 0.000 0.818 231 A HN 0.297 nan 8.150 nan 0.000 0.443 232 V N 0.923 120.853 119.914 0.027 0.000 2.548 232 V HA -0.199 3.921 4.120 -0.000 0.000 0.249 232 V C 2.074 178.144 176.094 -0.041 0.000 1.055 232 V CA 1.841 64.090 62.300 -0.085 0.000 1.065 232 V CB -1.053 30.554 31.823 -0.361 0.000 0.681 232 V HN 0.516 nan 8.190 nan 0.000 0.462 233 N N -0.249 118.326 118.700 -0.209 0.000 2.258 233 N HA -0.189 4.551 4.740 -0.000 0.000 0.187 233 N C 1.611 177.039 175.510 -0.137 0.000 1.012 233 N CA 1.460 54.311 53.050 -0.333 0.000 0.870 233 N CB -0.480 37.381 38.487 -1.043 0.000 0.977 233 N HN 0.630 nan 8.380 nan 0.000 0.434 234 Y N -0.455 119.614 120.300 -0.386 0.000 2.128 234 Y HA -0.279 4.271 4.550 -0.000 0.000 0.284 234 Y C 1.834 177.500 175.900 -0.391 0.000 1.154 234 Y CA 1.126 58.837 58.100 -0.647 0.000 1.149 234 Y CB -0.402 37.168 38.460 -1.483 0.000 0.976 234 Y HN 0.114 nan 8.280 nan 0.000 0.505 235 Y N -0.465 119.909 120.300 0.124 0.000 2.293 235 Y HA -0.176 4.374 4.550 -0.000 0.000 0.291 235 Y C 2.271 178.273 175.900 0.171 0.000 1.137 235 Y CA 1.064 59.341 58.100 0.295 0.000 1.202 235 Y CB -0.373 38.272 38.460 0.308 0.000 0.990 235 Y HN -0.013 nan 8.280 nan 0.000 0.537 236 R N -0.266 120.366 120.500 0.220 0.000 2.189 236 R HA -0.005 4.334 4.340 -0.000 0.000 0.223 236 R C 2.078 178.445 176.300 0.111 0.000 1.092 236 R CA 0.862 57.038 56.100 0.126 0.000 0.989 236 R CB -0.301 30.024 30.300 0.042 0.000 0.876 236 R HN 0.262 nan 8.270 nan 0.000 0.457 237 A N 0.771 123.656 122.820 0.108 0.000 2.218 237 A HA 0.092 4.412 4.320 -0.000 0.000 0.209 237 A C 1.939 179.624 177.584 0.169 0.000 1.168 237 A CA 0.092 52.197 52.037 0.113 0.000 0.804 237 A CB -0.155 18.885 19.000 0.066 0.000 0.834 237 A HN 0.141 nan 8.150 nan 0.000 0.482 238 L N -0.134 121.221 121.223 0.220 0.000 2.013 238 L HA -0.162 4.178 4.340 -0.000 0.000 0.212 238 L C -0.465 176.531 176.870 0.209 0.000 1.073 238 L CA 1.733 56.722 54.840 0.248 0.000 0.753 238 L CB -1.318 40.898 42.059 0.262 0.000 0.890 238 L HN 0.242 nan 8.230 nan 0.000 0.432 239 P HA -0.196 nan 4.420 nan 0.000 0.215 239 P C 1.760 179.201 177.300 0.236 0.000 1.157 239 P CA 1.577 64.771 63.100 0.156 0.000 0.868 239 P CB -0.134 31.624 31.700 0.096 0.000 0.788 240 I N -3.454 117.232 120.570 0.193 0.000 2.315 240 I HA -0.168 4.002 4.170 -0.000 0.000 0.248 240 I C 1.679 177.921 176.117 0.208 0.000 1.117 240 I CA 1.635 63.050 61.300 0.191 0.000 1.404 240 I CB -1.054 37.034 38.000 0.147 0.000 1.071 240 I HN -0.202 nan 8.210 nan 0.000 0.419 241 N N 1.117 119.944 118.700 0.210 0.000 2.061 241 N HA -0.265 4.475 4.740 -0.000 0.000 0.193 241 N C 1.376 177.030 175.510 0.240 0.000 1.030 241 N CA 2.073 55.243 53.050 0.200 0.000 0.856 241 N CB -0.763 37.840 38.487 0.194 0.000 1.023 241 N HN 0.715 nan 8.380 nan 0.000 0.424 242 W N 2.089 123.446 121.300 0.096 0.000 2.335 242 W HA -0.140 4.520 4.660 -0.000 0.000 0.311 242 W C 2.033 178.612 176.519 0.100 0.000 1.213 242 W CA 1.484 58.882 57.345 0.088 0.000 1.274 242 W CB -0.200 29.297 29.460 0.062 0.000 1.148 242 W HN 0.164 nan 8.180 nan 0.000 0.498 243 E N 0.007 120.339 120.200 0.221 0.000 2.051 243 E HA -0.237 4.113 4.350 -0.000 0.000 0.192 243 E C 2.167 178.763 176.600 -0.007 0.000 0.991 243 E CA 1.741 58.160 56.400 0.033 0.000 0.799 243 E CB -0.740 29.057 29.700 0.162 0.000 0.748 243 E HN 0.325 nan 8.360 nan 0.000 0.449 244 L N 0.827 122.104 121.223 0.090 0.000 2.275 244 L HA -0.083 4.257 4.340 -0.000 0.000 0.215 244 L C 2.335 179.341 176.870 0.227 0.000 1.119 244 L CA 1.232 56.148 54.840 0.127 0.000 0.790 244 L CB -0.419 41.725 42.059 0.141 0.000 0.919 244 L HN 0.263 nan 8.230 nan 0.000 0.443 245 T N -4.290 110.393 114.554 0.215 0.000 3.122 245 T HA 0.274 4.624 4.350 -0.000 0.000 0.250 245 T C 1.734 176.616 174.700 0.303 0.000 1.067 245 T CA 0.374 62.728 62.100 0.423 0.000 0.966 245 T CB 0.370 69.454 68.868 0.361 0.000 1.002 245 T HN 0.197 nan 8.240 nan 0.000 0.542 246 A N 2.964 125.800 122.820 0.026 0.000 1.986 246 A HA 0.052 4.372 4.320 -0.000 0.000 0.220 246 A C 0.179 177.709 177.584 -0.091 0.000 1.171 246 A CA 1.073 53.048 52.037 -0.103 0.000 0.640 246 A CB -1.630 17.247 19.000 -0.206 0.000 0.811 246 A HN 0.491 nan 8.150 nan 0.000 0.451 247 P HA -0.125 nan 4.420 nan 0.000 0.222 247 P C 0.698 177.675 177.300 -0.538 0.000 1.147 247 P CA 0.777 63.566 63.100 -0.518 0.000 0.790 247 P CB -0.054 31.021 31.700 -1.040 0.000 0.780 248 W N -0.694 120.641 121.300 0.058 0.000 3.325 248 W HA 0.205 4.865 4.660 -0.000 0.000 0.370 248 W C -0.111 176.456 176.519 0.079 0.000 1.169 248 W CA -0.072 57.336 57.345 0.105 0.000 1.874 248 W CB -0.634 28.952 29.460 0.210 0.000 1.076 248 W HN -0.181 nan 8.180 nan 0.000 0.684 249 T N 1.040 115.679 114.554 0.142 0.000 2.867 249 T HA 0.261 4.611 4.350 -0.000 0.000 0.297 249 T C 1.258 176.009 174.700 0.085 0.000 0.989 249 T CA 1.609 63.766 62.100 0.095 0.000 1.159 249 T CB 0.719 69.598 68.868 0.018 0.000 0.928 249 T HN 0.469 nan 8.240 nan 0.000 0.538 250 G N 2.368 111.233 108.800 0.108 0.000 2.179 250 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.260 250 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.260 250 G C 0.307 175.258 174.900 0.084 0.000 0.977 250 G CA -0.045 45.103 45.100 0.079 0.000 0.641 250 G HN 1.161 nan 8.290 nan 0.000 0.533 251 A N -0.260 122.646 122.820 0.143 0.000 2.371 251 A HA 0.709 5.029 4.320 -0.000 0.000 0.257 251 A C 0.390 178.024 177.584 0.084 0.000 1.089 251 A CA 0.262 52.394 52.037 0.159 0.000 0.794 251 A CB 0.439 19.634 19.000 0.325 0.000 1.029 251 A HN 0.513 nan 8.150 nan 0.000 0.488 252 Q N 0.378 120.197 119.800 0.030 0.000 2.266 252 Q HA 0.487 4.827 4.340 -0.000 0.000 0.261 252 Q C -1.007 174.956 176.000 -0.063 0.000 0.985 252 Q CA -0.862 54.891 55.803 -0.083 0.000 0.873 252 Q CB 2.237 30.936 28.738 -0.065 0.000 1.306 252 Q HN 0.522 nan 8.270 nan 0.000 0.447 253 V N 3.145 122.959 119.914 -0.167 0.000 2.470 253 V HA 0.038 4.158 4.120 -0.000 0.000 0.276 253 V C 0.587 176.674 176.094 -0.012 0.000 1.040 253 V CA 0.306 62.581 62.300 -0.042 0.000 1.008 253 V CB 0.512 32.341 31.823 0.010 0.000 0.990 253 V HN 0.718 nan 8.190 nan 0.000 0.477 254 K N 3.351 123.767 120.400 0.027 0.000 2.399 254 K HA 0.268 4.588 4.320 -0.000 0.000 0.204 254 K C -0.309 176.313 176.600 0.037 0.000 1.023 254 K CA -0.068 56.234 56.287 0.025 0.000 1.127 254 K CB 1.000 33.518 32.500 0.029 0.000 0.856 254 K HN 0.476 nan 8.250 nan 0.000 0.514 255 V N 3.313 123.258 119.914 0.051 0.000 2.439 255 V HA 0.181 4.301 4.120 -0.000 0.000 0.282 255 V C -2.331 173.817 176.094 0.090 0.000 1.039 255 V CA -2.382 59.947 62.300 0.047 0.000 0.913 255 V CB 1.136 32.978 31.823 0.033 0.000 0.983 255 V HN 0.035 nan 8.190 nan 0.000 0.460 256 P HA 0.151 nan 4.420 nan 0.000 0.261 256 P C -0.445 177.056 177.300 0.335 0.000 1.183 256 P CA 0.479 63.732 63.100 0.256 0.000 0.761 256 P CB 0.190 32.097 31.700 0.346 0.000 0.785 257 T N 3.317 118.045 114.554 0.289 0.000 2.916 257 T HA 0.415 4.764 4.350 -0.000 0.000 0.298 257 T C -0.647 173.970 174.700 -0.138 0.000 1.031 257 T CA -0.792 61.375 62.100 0.111 0.000 0.993 257 T CB 1.724 70.674 68.868 0.138 0.000 1.045 257 T HN 0.203 nan 8.240 nan 0.000 0.454 258 K N 2.406 122.504 120.400 -0.504 0.000 2.292 258 K HA 0.625 4.945 4.320 -0.000 0.000 0.257 258 K C -1.630 174.868 176.600 -0.170 0.000 0.940 258 K CA -0.788 55.168 56.287 -0.552 0.000 0.811 258 K CB 1.058 32.854 32.500 -1.174 0.000 1.120 258 K HN 0.503 nan 8.250 nan 0.000 0.428 259 F N 6.079 125.931 119.950 -0.164 0.000 2.467 259 F HA 0.534 5.060 4.527 -0.000 0.000 0.336 259 F C -1.188 174.570 175.800 -0.069 0.000 1.123 259 F CA -0.799 57.203 58.000 0.002 0.000 0.964 259 F CB 0.809 39.981 39.000 0.288 0.000 1.136 259 F HN 0.355 nan 8.300 nan 0.000 0.447 260 I N 6.893 126.963 120.570 -0.833 0.000 2.545 260 I HA 0.639 4.809 4.170 -0.000 0.000 0.292 260 I C -1.271 174.293 176.117 -0.921 0.000 1.040 260 I CA -1.195 59.666 61.300 -0.732 0.000 1.068 260 I CB 2.024 39.725 38.000 -0.498 0.000 1.251 260 I HN 0.442 nan 8.210 nan 0.000 0.424 261 V N 4.154 123.653 119.914 -0.692 0.000 2.932 261 V HA 0.737 4.857 4.120 -0.000 0.000 0.307 261 V C -0.111 175.733 176.094 -0.418 0.000 1.147 261 V CA -0.286 61.683 62.300 -0.553 0.000 0.951 261 V CB 2.202 33.679 31.823 -0.576 0.000 1.031 261 V HN 0.843 nan 8.190 nan 0.000 0.426 262 G N 2.552 111.185 108.800 -0.278 0.000 2.432 262 G HA2 0.298 4.258 3.960 -0.000 0.000 0.257 262 G HA3 0.298 4.258 3.960 -0.000 0.000 0.257 262 G C 0.515 175.306 174.900 -0.181 0.000 1.238 262 G CA 0.532 45.512 45.100 -0.199 0.000 0.838 262 G HN 1.055 nan 8.290 nan 0.000 0.547 263 E N 1.056 121.103 120.200 -0.255 0.000 2.114 263 E HA -0.207 4.143 4.350 -0.000 0.000 0.199 263 E C 0.845 177.402 176.600 -0.070 0.000 1.008 263 E CA 1.352 57.578 56.400 -0.291 0.000 0.810 263 E CB -0.125 29.159 29.700 -0.694 0.000 0.739 263 E HN 0.516 nan 8.360 nan 0.000 0.456 264 F N 0.805 120.887 119.950 0.219 0.000 2.641 264 F HA 0.208 4.735 4.527 -0.000 0.000 0.302 264 F C 0.378 176.270 175.800 0.153 0.000 1.098 264 F CA -0.539 57.554 58.000 0.154 0.000 1.318 264 F CB 0.069 39.066 39.000 -0.005 0.000 1.035 264 F HN -0.158 nan 8.300 nan 0.000 0.551 265 D N 1.893 122.518 120.400 0.375 0.000 2.434 265 D HA -0.018 4.622 4.640 -0.000 0.000 0.252 265 D C 1.533 178.090 176.300 0.428 0.000 1.185 265 D CA 0.085 54.296 54.000 0.352 0.000 0.886 265 D CB 0.944 41.918 40.800 0.291 0.000 1.148 265 D HN 0.253 nan 8.370 nan 0.000 0.483 266 L N 3.625 124.997 121.223 0.249 0.000 2.129 266 L HA -0.170 4.170 4.340 -0.000 0.000 0.212 266 L C 1.899 178.932 176.870 0.271 0.000 1.087 266 L CA 1.226 56.172 54.840 0.177 0.000 0.757 266 L CB -1.037 41.008 42.059 -0.023 0.000 0.896 266 L HN 0.276 nan 8.230 nan 0.000 0.434 267 V N -0.879 119.220 119.914 0.307 0.000 2.407 267 V HA -0.296 3.824 4.120 -0.000 0.000 0.248 267 V C 2.494 178.843 176.094 0.425 0.000 1.055 267 V CA 1.960 64.466 62.300 0.343 0.000 1.049 267 V CB -1.105 30.924 31.823 0.344 0.000 0.662 267 V HN 0.600 nan 8.190 nan 0.000 0.455 268 Y N 0.380 120.843 120.300 0.270 0.000 2.497 268 Y HA -0.132 4.418 4.550 -0.000 0.000 0.292 268 Y C 2.234 178.122 175.900 -0.021 0.000 1.137 268 Y CA 1.249 59.426 58.100 0.128 0.000 1.285 268 Y CB -0.267 38.257 38.460 0.106 0.000 0.991 268 Y HN 0.429 nan 8.280 nan 0.000 0.556 269 H N -0.600 118.550 119.070 0.134 0.000 2.594 269 H HA 0.245 4.801 4.556 -0.000 0.000 0.279 269 H C 0.262 175.670 175.328 0.133 0.000 1.042 269 H CA -0.178 55.905 56.048 0.058 0.000 1.177 269 H CB 0.323 30.141 29.762 0.092 0.000 1.524 269 H HN 0.127 nan 8.280 nan 0.000 0.537 270 I N 3.485 124.204 120.570 0.248 0.000 2.683 270 I HA -0.009 4.161 4.170 -0.000 0.000 0.286 270 I C -1.926 174.283 176.117 0.154 0.000 1.175 270 I CA -1.573 59.889 61.300 0.271 0.000 1.429 270 I CB 0.449 38.601 38.000 0.253 0.000 1.371 270 I HN -0.164 nan 8.210 nan 0.000 0.569 271 P HA -0.006 nan 4.420 nan 0.000 0.261 271 P C 0.777 178.084 177.300 0.011 0.000 1.183 271 P CA 0.809 63.933 63.100 0.039 0.000 0.761 271 P CB 0.505 32.191 31.700 -0.022 0.000 0.785 272 G N 2.849 111.644 108.800 -0.008 0.000 2.217 272 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.246 272 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.246 272 G C 1.201 176.093 174.900 -0.014 0.000 0.990 272 G CA 0.480 45.577 45.100 -0.005 0.000 0.627 272 G HN 0.656 nan 8.290 nan 0.000 0.522 273 A N 0.468 123.255 122.820 -0.056 0.000 1.858 273 A HA 0.098 4.418 4.320 -0.000 0.000 0.216 273 A C 2.165 179.622 177.584 -0.211 0.000 1.190 273 A CA 2.318 54.245 52.037 -0.183 0.000 0.617 273 A CB -0.472 18.421 19.000 -0.178 0.000 0.827 273 A HN 0.496 nan 8.150 nan 0.000 0.443 274 K N -0.596 119.677 120.400 -0.211 0.000 2.057 274 K HA -0.179 4.140 4.320 -0.000 0.000 0.207 274 K C 1.988 178.607 176.600 0.032 0.000 1.049 274 K CA 1.738 57.944 56.287 -0.135 0.000 0.931 274 K CB -0.167 32.184 32.500 -0.249 0.000 0.714 274 K HN 0.478 nan 8.250 nan 0.000 0.440 275 E N -0.030 120.175 120.200 0.009 0.000 2.072 275 E HA -0.189 4.161 4.350 -0.000 0.000 0.191 275 E C 1.712 178.342 176.600 0.050 0.000 0.985 275 E CA 1.035 57.461 56.400 0.043 0.000 0.801 275 E CB -0.329 29.391 29.700 0.033 0.000 0.750 275 E HN 0.325 nan 8.360 nan 0.000 0.452 276 Y N 0.814 121.064 120.300 -0.082 0.000 2.145 276 Y HA -0.203 4.347 4.550 -0.000 0.000 0.286 276 Y C 1.866 177.711 175.900 -0.091 0.000 1.145 276 Y CA 1.572 59.617 58.100 -0.091 0.000 1.148 276 Y CB -0.214 38.162 38.460 -0.139 0.000 0.981 276 Y HN -0.021 nan 8.280 nan 0.000 0.507 277 I N -0.640 119.803 120.570 -0.211 0.000 2.179 277 I HA -0.330 3.839 4.170 -0.000 0.000 0.242 277 I C 2.045 178.038 176.117 -0.206 0.000 1.088 277 I CA 1.630 62.771 61.300 -0.265 0.000 1.357 277 I CB -0.413 37.380 38.000 -0.345 0.000 1.051 277 I HN 0.336 nan 8.210 nan 0.000 0.409 278 H N -0.448 118.643 119.070 0.035 0.000 2.595 278 H HA 0.183 4.739 4.556 -0.000 0.000 0.265 278 H C 0.923 176.248 175.328 -0.005 0.000 0.953 278 H CA 0.445 56.515 56.048 0.037 0.000 1.197 278 H CB 0.148 29.940 29.762 0.051 0.000 1.438 278 H HN 0.293 nan 8.280 nan 0.000 0.531 279 N N -0.265 118.473 118.700 0.064 0.000 2.230 279 N HA 0.115 4.855 4.740 -0.000 0.000 0.202 279 N C 1.307 176.807 175.510 -0.017 0.000 1.119 279 N CA 0.772 53.840 53.050 0.029 0.000 0.851 279 N CB 1.605 40.111 38.487 0.031 0.000 0.990 279 N HN 0.505 nan 8.380 nan 0.000 0.497 280 G N -0.529 108.233 108.800 -0.063 0.000 2.617 280 G HA2 -0.210 3.749 3.960 -0.000 0.000 0.197 280 G HA3 -0.210 3.749 3.960 -0.000 0.000 0.197 280 G C 1.176 175.991 174.900 -0.142 0.000 1.017 280 G CA 0.064 45.114 45.100 -0.083 0.000 0.713 280 G HN 0.371 nan 8.290 nan 0.000 0.481 281 G N 0.521 109.200 108.800 -0.202 0.000 2.440 281 G HA2 -0.022 3.938 3.960 -0.000 0.000 0.218 281 G HA3 -0.022 3.938 3.960 -0.000 0.000 0.218 281 G C 1.584 176.181 174.900 -0.506 0.000 1.154 281 G CA 1.793 46.737 45.100 -0.260 0.000 0.767 281 G HN 0.496 nan 8.290 nan 0.000 0.552 282 F N 1.973 121.241 119.950 -1.135 0.000 2.102 282 F HA -0.001 4.526 4.527 -0.000 0.000 0.298 282 F C 2.480 178.017 175.800 -0.438 0.000 1.105 282 F CA 1.583 59.028 58.000 -0.925 0.000 1.239 282 F CB -0.538 37.995 39.000 -0.778 0.000 0.991 282 F HN 0.151 nan 8.300 nan 0.000 0.474 283 K N 0.962 121.207 120.400 -0.259 0.000 2.147 283 K HA -0.203 4.117 4.320 -0.000 0.000 0.205 283 K C 2.188 178.679 176.600 -0.182 0.000 1.049 283 K CA 1.467 57.603 56.287 -0.252 0.000 0.936 283 K CB -0.404 31.989 32.500 -0.178 0.000 0.722 283 K HN 0.261 nan 8.250 nan 0.000 0.446 284 K N 0.051 120.365 120.400 -0.145 0.000 2.057 284 K HA -0.137 4.183 4.320 -0.000 0.000 0.206 284 K C 0.936 177.461 176.600 -0.125 0.000 1.050 284 K CA 1.804 58.030 56.287 -0.100 0.000 0.935 284 K CB -0.021 32.445 32.500 -0.056 0.000 0.715 284 K HN 0.156 nan 8.250 nan 0.000 0.439 285 D N -0.073 120.226 120.400 -0.168 0.000 2.234 285 D HA -0.029 4.611 4.640 -0.000 0.000 0.205 285 D C 0.070 176.102 176.300 -0.448 0.000 0.962 285 D CA 0.694 54.492 54.000 -0.337 0.000 0.855 285 D CB 0.592 41.103 40.800 -0.480 0.000 0.951 285 D HN -0.022 nan 8.370 nan 0.000 0.500 286 V N 2.797 122.508 119.914 -0.338 0.000 2.383 286 V HA 0.117 4.236 4.120 -0.000 0.000 0.261 286 V C -1.780 174.193 176.094 -0.203 0.000 0.987 286 V CA -0.947 61.182 62.300 -0.285 0.000 0.853 286 V CB 1.867 33.491 31.823 -0.332 0.000 1.095 286 V HN -0.079 nan 8.190 nan 0.000 0.461 287 P HA -0.069 nan 4.420 nan 0.000 0.225 287 P C 0.837 178.102 177.300 -0.059 0.000 1.148 287 P CA 0.858 63.903 63.100 -0.092 0.000 0.779 287 P CB 0.454 32.118 31.700 -0.060 0.000 0.780 288 L N -1.067 120.136 121.223 -0.033 0.000 2.791 288 L HA 0.216 4.556 4.340 -0.000 0.000 0.239 288 L C 0.795 177.682 176.870 0.028 0.000 1.203 288 L CA -0.430 54.424 54.840 0.023 0.000 1.002 288 L CB -0.669 41.434 42.059 0.074 0.000 1.295 288 L HN -0.087 nan 8.230 nan 0.000 0.504 289 L N 0.579 121.759 121.223 -0.073 0.000 2.410 289 L HA 0.154 4.494 4.340 -0.000 0.000 0.273 289 L C 0.821 177.642 176.870 -0.081 0.000 1.144 289 L CA 0.534 55.292 54.840 -0.136 0.000 0.863 289 L CB 0.203 42.025 42.059 -0.395 0.000 1.140 289 L HN 0.201 nan 8.230 nan 0.000 0.463 290 E N 3.315 123.496 120.200 -0.032 0.000 2.397 290 E HA 0.062 4.412 4.350 -0.000 0.000 0.254 290 E C -0.302 176.276 176.600 -0.037 0.000 1.231 290 E CA -0.644 55.754 56.400 -0.002 0.000 0.954 290 E CB 0.391 30.101 29.700 0.017 0.000 1.024 290 E HN 0.536 nan 8.360 nan 0.000 0.481 291 E N 0.938 121.135 120.200 -0.004 0.000 2.480 291 E HA -0.015 4.335 4.350 -0.000 0.000 0.258 291 E C -0.533 176.076 176.600 0.015 0.000 0.984 291 E CA 0.158 56.565 56.400 0.011 0.000 0.930 291 E CB 0.599 30.315 29.700 0.027 0.000 0.936 291 E HN 0.146 nan 8.360 nan 0.000 0.466 292 V N 3.881 123.831 119.914 0.060 0.000 2.655 292 V HA -0.020 4.100 4.120 -0.000 0.000 0.300 292 V C 0.456 176.585 176.094 0.058 0.000 1.044 292 V CA -0.102 62.271 62.300 0.121 0.000 1.095 292 V CB 1.173 33.128 31.823 0.220 0.000 0.952 292 V HN 0.322 nan 8.190 nan 0.000 0.485 293 V N 5.907 125.788 119.914 -0.055 0.000 2.370 293 V HA 0.371 4.491 4.120 -0.000 0.000 0.283 293 V C -0.124 175.846 176.094 -0.205 0.000 1.023 293 V CA -0.496 61.706 62.300 -0.163 0.000 0.857 293 V CB 1.614 33.209 31.823 -0.379 0.000 0.985 293 V HN 0.587 nan 8.190 nan 0.000 0.443 294 V N 6.537 126.369 119.914 -0.136 0.000 2.357 294 V HA 0.397 4.517 4.120 -0.000 0.000 0.284 294 V C 0.007 176.000 176.094 -0.169 0.000 1.018 294 V CA -0.528 61.657 62.300 -0.191 0.000 0.841 294 V CB 1.642 33.403 31.823 -0.103 0.000 0.991 294 V HN 0.652 nan 8.190 nan 0.000 0.437 295 L N 4.451 125.548 121.223 -0.210 0.000 2.325 295 L HA 0.354 4.694 4.340 -0.000 0.000 0.284 295 L C 0.839 177.615 176.870 -0.157 0.000 1.089 295 L CA 0.020 54.766 54.840 -0.156 0.000 0.836 295 L CB 0.527 42.489 42.059 -0.162 0.000 1.184 295 L HN 0.716 nan 8.230 nan 0.000 0.444 296 E N 3.120 123.253 120.200 -0.112 0.000 2.465 296 E HA 0.080 4.429 4.350 -0.000 0.000 0.260 296 E C 1.137 177.677 176.600 -0.101 0.000 0.980 296 E CA 0.772 57.102 56.400 -0.117 0.000 0.927 296 E CB 0.510 30.178 29.700 -0.053 0.000 0.934 296 E HN 0.826 nan 8.360 nan 0.000 0.459 297 G N 2.450 111.154 108.800 -0.161 0.000 2.162 297 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.260 297 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.260 297 G C 0.090 175.068 174.900 0.131 0.000 0.976 297 G CA 0.240 45.378 45.100 0.064 0.000 0.655 297 G HN 0.827 nan 8.290 nan 0.000 0.533 298 A N -0.711 122.088 122.820 -0.034 0.000 2.320 298 A HA 1.054 5.373 4.320 -0.000 0.000 0.334 298 A C 0.569 178.206 177.584 0.089 0.000 1.147 298 A CA 0.642 52.689 52.037 0.017 0.000 0.820 298 A CB 1.500 20.447 19.000 -0.089 0.000 1.218 298 A HN 1.843 nan 8.150 nan 0.000 0.482 299 A N -0.239 122.665 122.820 0.139 0.000 3.687 299 A HA 0.521 4.841 4.320 -0.000 0.000 0.164 299 A C 1.156 178.809 177.584 0.115 0.000 1.564 299 A CA 0.667 52.825 52.037 0.202 0.000 0.896 299 A CB -0.701 18.453 19.000 0.256 0.000 1.731 299 A HN 1.161 nan 8.150 nan 0.000 0.607 300 H N -1.188 117.914 119.070 0.053 0.000 2.357 300 H HA 0.074 4.630 4.556 -0.000 0.000 0.301 300 H C -0.116 175.102 175.328 -0.184 0.000 1.082 300 H CA 1.724 57.702 56.048 -0.117 0.000 1.342 300 H CB -0.207 29.360 29.762 -0.324 0.000 1.389 300 H HN 0.358 nan 8.280 nan 0.000 0.511 301 F N 1.628 121.586 119.950 0.013 0.000 2.660 301 F HA 0.131 4.658 4.527 -0.000 0.000 0.342 301 F C 1.437 176.937 175.800 -0.501 0.000 1.195 301 F CA -0.336 57.535 58.000 -0.215 0.000 1.300 301 F CB 0.106 39.067 39.000 -0.066 0.000 1.616 301 F HN 0.086 nan 8.300 nan 0.000 0.592 302 V N -2.158 117.517 119.914 -0.398 0.000 2.626 302 V HA -0.207 3.913 4.120 -0.000 0.000 0.252 302 V C 2.106 177.983 176.094 -0.363 0.000 1.067 302 V CA 1.844 63.925 62.300 -0.366 0.000 1.081 302 V CB -0.981 30.665 31.823 -0.295 0.000 0.686 302 V HN 0.583 nan 8.190 nan 0.000 0.468 303 S N 0.441 115.888 115.700 -0.421 0.000 2.423 303 S HA -0.219 4.251 4.470 -0.000 0.000 0.231 303 S C 1.916 176.381 174.600 -0.225 0.000 1.014 303 S CA 1.554 59.575 58.200 -0.299 0.000 0.965 303 S CB -0.452 62.475 63.200 -0.455 0.000 0.785 303 S HN 0.769 nan 8.310 nan 0.000 0.495 304 Q N 0.358 119.977 119.800 -0.301 0.000 2.324 304 Q HA 0.197 4.536 4.340 -0.000 0.000 0.207 304 Q C 2.207 177.927 176.000 -0.467 0.000 0.928 304 Q CA 0.706 56.389 55.803 -0.199 0.000 0.890 304 Q CB -0.067 28.640 28.738 -0.052 0.000 1.001 304 Q HN 0.725 nan 8.270 nan 0.000 0.517 305 E N 0.864 120.508 120.200 -0.927 0.000 2.107 305 E HA -0.082 4.268 4.350 -0.000 0.000 0.191 305 E C 0.333 176.641 176.600 -0.486 0.000 0.982 305 E CA 0.583 56.286 56.400 -1.162 0.000 0.809 305 E CB 0.527 29.532 29.700 -1.158 0.000 0.756 305 E HN -0.024 nan 8.360 nan 0.000 0.459 306 R N 0.441 120.731 120.500 -0.350 0.000 2.748 306 R HA 0.192 4.532 4.340 -0.000 0.000 0.283 306 R C -2.143 174.049 176.300 -0.179 0.000 1.507 306 R CA -1.559 54.419 56.100 -0.203 0.000 1.666 306 R CB 1.014 31.219 30.300 -0.159 0.000 1.237 306 R HN 0.239 nan 8.270 nan 0.000 0.633 307 P HA -0.152 nan 4.420 nan 0.000 0.217 307 P C 1.172 178.378 177.300 -0.157 0.000 1.151 307 P CA 1.191 64.162 63.100 -0.215 0.000 0.828 307 P CB 0.288 31.687 31.700 -0.502 0.000 0.788 308 H N 0.580 119.531 119.070 -0.198 0.000 2.357 308 H HA -0.042 4.514 4.556 -0.000 0.000 0.301 308 H C 2.020 177.221 175.328 -0.213 0.000 1.082 308 H CA 1.829 57.760 56.048 -0.196 0.000 1.342 308 H CB -0.351 29.348 29.762 -0.105 0.000 1.389 308 H HN 0.066 nan 8.280 nan 0.000 0.511 309 E N -0.163 119.924 120.200 -0.188 0.000 2.077 309 E HA -0.130 4.219 4.350 -0.000 0.000 0.193 309 E C 2.089 178.635 176.600 -0.091 0.000 0.989 309 E CA 0.992 57.297 56.400 -0.159 0.000 0.800 309 E CB 0.101 29.801 29.700 -0.000 0.000 0.746 309 E HN 0.446 nan 8.360 nan 0.000 0.452 310 I N 0.921 121.434 120.570 -0.096 0.000 2.179 310 I HA -0.219 3.951 4.170 -0.000 0.000 0.242 310 I C 2.358 178.421 176.117 -0.090 0.000 1.088 310 I CA 1.170 62.441 61.300 -0.048 0.000 1.357 310 I CB -1.180 36.794 38.000 -0.044 0.000 1.051 310 I HN -0.001 nan 8.210 nan 0.000 0.409 311 S N 0.492 116.038 115.700 -0.257 0.000 2.359 311 S HA -0.244 4.226 4.470 -0.000 0.000 0.224 311 S C 2.042 176.318 174.600 -0.541 0.000 1.035 311 S CA 1.626 59.554 58.200 -0.453 0.000 1.018 311 S CB -0.221 62.438 63.200 -0.902 0.000 0.876 311 S HN 0.388 nan 8.310 nan 0.000 0.448 312 K N 0.109 120.112 120.400 -0.662 0.000 2.057 312 K HA -0.123 4.197 4.320 -0.000 0.000 0.206 312 K C 1.940 178.453 176.600 -0.145 0.000 1.050 312 K CA 1.330 57.388 56.287 -0.383 0.000 0.935 312 K CB -0.164 32.026 32.500 -0.516 0.000 0.715 312 K HN 0.443 nan 8.250 nan 0.000 0.439 313 H N 0.075 119.066 119.070 -0.130 0.000 2.387 313 H HA -0.075 4.481 4.556 -0.000 0.000 0.299 313 H C 1.940 177.265 175.328 -0.005 0.000 1.090 313 H CA 1.946 57.957 56.048 -0.061 0.000 1.332 313 H CB 0.070 29.772 29.762 -0.101 0.000 1.386 313 H HN 0.151 nan 8.280 nan 0.000 0.516 314 I N -0.555 120.076 120.570 0.102 0.000 2.142 314 I HA -0.314 3.856 4.170 -0.000 0.000 0.240 314 I C 2.115 178.263 176.117 0.051 0.000 1.078 314 I CA 1.311 62.652 61.300 0.069 0.000 1.343 314 I CB -0.326 37.698 38.000 0.040 0.000 1.046 314 I HN 0.274 nan 8.210 nan 0.000 0.405 315 Y N 2.102 122.380 120.300 -0.037 0.000 2.097 315 Y HA -0.325 4.225 4.550 -0.000 0.000 0.282 315 Y C 2.223 178.118 175.900 -0.007 0.000 1.152 315 Y CA 1.899 59.983 58.100 -0.027 0.000 1.136 315 Y CB -0.412 38.141 38.460 0.154 0.000 0.975 315 Y HN 0.202 nan 8.280 nan 0.000 0.498 316 D N -0.463 119.940 120.400 0.004 0.000 2.144 316 D HA -0.205 4.435 4.640 -0.000 0.000 0.199 316 D C 1.976 178.254 176.300 -0.037 0.000 0.984 316 D CA 1.388 55.350 54.000 -0.063 0.000 0.834 316 D CB -0.698 40.119 40.800 0.029 0.000 0.955 316 D HN 0.422 nan 8.370 nan 0.000 0.465 317 F N 1.814 121.709 119.950 -0.092 0.000 2.098 317 F HA -0.056 4.471 4.527 -0.000 0.000 0.294 317 F C 2.172 177.980 175.800 0.013 0.000 1.107 317 F CA 0.917 58.904 58.000 -0.021 0.000 1.234 317 F CB -0.408 38.613 39.000 0.035 0.000 1.002 317 F HN -0.063 nan 8.300 nan 0.000 0.472 318 I N -1.303 119.115 120.570 -0.253 0.000 2.614 318 I HA -0.175 3.995 4.170 -0.000 0.000 0.258 318 I C 1.746 177.686 176.117 -0.295 0.000 1.189 318 I CA 1.033 62.026 61.300 -0.511 0.000 1.462 318 I CB -0.768 36.480 38.000 -1.253 0.000 1.092 318 I HN 0.174 nan 8.210 nan 0.000 0.442 319 Q N 1.988 121.582 119.800 -0.343 0.000 2.364 319 Q HA -0.117 4.223 4.340 -0.000 0.000 0.209 319 Q C 1.849 177.723 176.000 -0.210 0.000 0.977 319 Q CA 1.170 56.811 55.803 -0.271 0.000 0.885 319 Q CB -0.194 28.277 28.738 -0.446 0.000 0.941 319 Q HN 0.669 nan 8.270 nan 0.000 0.464 320 K N -0.553 119.650 120.400 -0.329 0.000 2.439 320 K HA -0.010 4.310 4.320 -0.000 0.000 0.197 320 K C 0.284 176.499 176.600 -0.642 0.000 1.041 320 K CA 0.428 56.395 56.287 -0.533 0.000 0.970 320 K CB 0.171 32.194 32.500 -0.796 0.000 0.773 320 K HN 0.008 nan 8.250 nan 0.000 0.479 321 F N 0.000 119.885 119.950 -0.108 0.000 2.286 321 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 321 F CA 0.000 57.993 58.000 -0.012 0.000 1.383 321 F CB 0.000 39.042 39.000 0.070 0.000 1.145 321 F HN 0.000 nan 8.300 nan 0.000 0.574