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 1l9h_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNGTEGPNFY VPFSNKTGVV RSPFEAPQYY LAEPWQFSML AAYMFLLIML DATA SEQUENCE GFPINFLTLY VTVQHKKLRT PLNYILLNLA VADLFMVFGG FTTTLYTSLH DATA SEQUENCE GYFVFGPTGc NLEGFFATLG GEIALWSLVV LAIERYVVVC KPMSNFRFGE DATA SEQUENCE NHAIMGVAFT WVMALACAAP PLVGWSRYIP EGMQCScGID YYTPHEETNN DATA SEQUENCE ESFVIYMFVV HFIIPLIVIF FCYGQLVFTV KEAAAXXXXX ATTQKAEKEV DATA SEQUENCE TRMVIIMVIA FLICWLPYAG VAFYIFTHQG SDFGPIFMTI PAFFAKTSAV DATA SEQUENCE YNPVIYIMMN KQFRNCMVTT LCCGKNPLGD XXXSTTVSKT ETSQVAPA 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.286 176.300 -0.024 0.000 1.140 1 M CA 0.000 55.304 55.300 0.007 0.000 0.988 1 M CB 0.000 32.619 32.600 0.032 0.000 1.302 2 N N 0.096 118.780 118.700 -0.026 0.000 2.280 2 N HA 0.290 5.031 4.740 0.001 0.000 0.192 2 N C 0.550 175.988 175.510 -0.119 0.000 1.109 2 N CA 0.255 53.253 53.050 -0.088 0.000 0.855 2 N CB 1.796 40.224 38.487 -0.098 0.000 0.974 2 N HN 0.803 nan 8.380 nan 0.000 0.482 3 G N -0.501 108.244 108.800 -0.093 0.000 2.680 3 G HA2 0.461 4.421 3.960 0.001 0.000 0.290 3 G HA3 0.461 4.421 3.960 0.001 0.000 0.290 3 G C -1.258 173.474 174.900 -0.280 0.000 1.355 3 G CA -0.203 44.702 45.100 -0.326 0.000 0.903 3 G HN -0.131 nan 8.290 nan 0.000 0.474 4 T N 0.956 115.280 114.554 -0.383 0.000 2.842 4 T HA 0.363 4.714 4.350 0.001 0.000 0.308 4 T C -0.088 174.534 174.700 -0.129 0.000 1.041 4 T CA -0.296 61.735 62.100 -0.115 0.000 0.964 4 T CB 1.148 70.059 68.868 0.071 0.000 0.972 4 T HN 0.562 nan 8.240 nan 0.000 0.460 5 E N 2.410 122.602 120.200 -0.014 0.000 2.354 5 E HA 0.548 4.899 4.350 0.001 0.000 0.269 5 E C 0.216 176.649 176.600 -0.277 0.000 1.036 5 E CA -0.474 55.947 56.400 0.035 0.000 0.876 5 E CB 0.657 30.466 29.700 0.181 0.000 1.009 5 E HN 0.718 nan 8.360 nan 0.000 0.416 6 G N 2.454 110.791 108.800 -0.771 0.000 2.816 6 G HA2 0.366 4.326 3.960 0.001 0.000 0.288 6 G HA3 0.366 4.326 3.960 0.001 0.000 0.288 6 G C -2.199 172.306 174.900 -0.658 0.000 1.334 6 G CA -1.057 43.272 45.100 -1.285 0.000 0.978 6 G HN 0.519 nan 8.290 nan 0.000 0.493 7 P HA 0.044 nan 4.420 nan 0.000 0.249 7 P C 0.380 177.588 177.300 -0.153 0.000 1.229 7 P CA 0.659 63.659 63.100 -0.168 0.000 0.788 7 P CB 0.636 32.318 31.700 -0.030 0.000 1.072 8 N N -1.587 117.044 118.700 -0.115 0.000 2.211 8 N HA 0.131 4.871 4.740 0.001 0.000 0.216 8 N C 0.061 175.763 175.510 0.320 0.000 1.240 8 N CA -0.131 53.022 53.050 0.171 0.000 0.895 8 N CB 0.747 39.519 38.487 0.476 0.000 1.102 8 N HN 0.020 nan 8.380 nan 0.000 0.498 9 F N -1.897 118.149 119.950 0.160 0.000 2.980 9 F HA 0.551 5.078 4.527 0.001 0.000 0.335 9 F C -1.629 174.267 175.800 0.161 0.000 1.210 9 F CA -1.123 56.946 58.000 0.115 0.000 0.986 9 F CB 1.047 40.061 39.000 0.024 0.000 1.469 9 F HN -0.224 nan 8.300 nan 0.000 0.519 10 Y N 1.277 121.751 120.300 0.290 0.000 2.364 10 Y HA 0.522 5.072 4.550 0.001 0.000 0.326 10 Y C -1.872 174.145 175.900 0.194 0.000 1.178 10 Y CA -1.052 57.153 58.100 0.175 0.000 1.422 10 Y CB 0.647 39.154 38.460 0.079 0.000 1.178 10 Y HN 0.624 nan 8.280 nan 0.000 0.475 11 V N 7.373 127.296 119.914 0.015 0.000 2.555 11 V HA 0.229 4.350 4.120 0.001 0.000 0.286 11 V C -1.698 174.299 176.094 -0.162 0.000 1.044 11 V CA -1.212 61.083 62.300 -0.009 0.000 1.026 11 V CB 1.083 32.958 31.823 0.087 0.000 0.981 11 V HN 0.606 nan 8.190 nan 0.000 0.480 12 P HA 0.156 nan 4.420 nan 0.000 0.237 12 P C -0.730 176.659 177.300 0.149 0.000 1.723 12 P CA 0.265 63.431 63.100 0.109 0.000 0.882 12 P CB -0.340 31.624 31.700 0.440 0.000 1.810 13 F N 0.165 120.079 119.950 -0.059 0.000 2.561 13 F HA 0.412 4.940 4.527 0.001 0.000 0.313 13 F C 0.200 175.983 175.800 -0.029 0.000 1.126 13 F CA -0.808 57.201 58.000 0.014 0.000 0.918 13 F CB 2.079 41.171 39.000 0.153 0.000 1.199 13 F HN -0.258 nan 8.300 nan 0.000 0.444 14 S N 3.011 118.521 115.700 -0.317 0.000 2.585 14 S HA 0.175 4.646 4.470 0.001 0.000 0.273 14 S C 0.149 174.709 174.600 -0.067 0.000 1.339 14 S CA -0.186 57.901 58.200 -0.189 0.000 1.028 14 S CB 0.390 63.445 63.200 -0.242 0.000 0.906 14 S HN 0.708 nan 8.310 nan 0.000 0.528 15 N N 1.775 120.467 118.700 -0.014 0.000 2.467 15 N HA 0.177 4.918 4.740 0.001 0.000 0.278 15 N C 0.201 175.705 175.510 -0.010 0.000 1.306 15 N CA -0.109 52.953 53.050 0.021 0.000 0.905 15 N CB 0.175 38.678 38.487 0.026 0.000 1.236 15 N HN 0.662 nan 8.380 nan 0.000 0.509 16 K N -0.115 120.263 120.400 -0.035 0.000 2.546 16 K HA 0.069 4.389 4.320 0.001 0.000 0.198 16 K C 0.169 176.755 176.600 -0.025 0.000 1.028 16 K CA 0.727 56.995 56.287 -0.032 0.000 1.150 16 K CB 0.024 32.497 32.500 -0.046 0.000 0.876 16 K HN 0.138 nan 8.250 nan 0.000 0.508 17 T N -4.632 109.913 114.554 -0.015 0.000 3.262 17 T HA 0.172 4.522 4.350 0.001 0.000 0.300 17 T C 0.982 175.668 174.700 -0.022 0.000 0.959 17 T CA 0.030 62.126 62.100 -0.007 0.000 0.936 17 T CB 0.715 69.595 68.868 0.019 0.000 1.169 17 T HN 0.148 nan 8.240 nan 0.000 0.532 18 G N 1.377 110.159 108.800 -0.030 0.000 2.380 18 G HA2 -0.294 3.666 3.960 0.001 0.000 0.298 18 G HA3 -0.294 3.666 3.960 0.001 0.000 0.298 18 G C 0.910 175.740 174.900 -0.118 0.000 0.989 18 G CA 0.729 45.796 45.100 -0.055 0.000 0.836 18 G HN 0.875 nan 8.290 nan 0.000 0.511 19 V N -0.799 119.015 119.914 -0.167 0.000 3.174 19 V HA 0.243 4.364 4.120 0.001 0.000 0.254 19 V C 1.640 177.240 176.094 -0.823 0.000 1.120 19 V CA 1.038 63.112 62.300 -0.376 0.000 1.114 19 V CB 0.270 31.930 31.823 -0.271 0.000 0.756 19 V HN 0.288 nan 8.190 nan 0.000 0.467 20 V N 2.216 121.786 119.914 -0.572 0.000 2.843 20 V HA 0.331 4.452 4.120 0.001 0.000 0.305 20 V C 0.282 176.203 176.094 -0.289 0.000 1.065 20 V CA 0.309 62.300 62.300 -0.515 0.000 1.116 20 V CB 0.559 32.370 31.823 -0.019 0.000 0.968 20 V HN 0.586 nan 8.190 nan 0.000 0.487 21 R N 1.623 122.031 120.500 -0.153 0.000 2.629 21 R HA 0.330 4.670 4.340 0.001 0.000 0.266 21 R C -0.732 175.416 176.300 -0.253 0.000 1.051 21 R CA -0.648 55.366 56.100 -0.142 0.000 0.895 21 R CB 1.705 31.915 30.300 -0.150 0.000 1.246 21 R HN 0.691 nan 8.270 nan 0.000 0.459 22 S N 3.166 118.648 115.700 -0.364 0.000 2.784 22 S HA -0.007 4.463 4.470 0.001 0.000 0.322 22 S C -1.140 173.164 174.600 -0.494 0.000 1.234 22 S CA -0.782 57.005 58.200 -0.689 0.000 1.064 22 S CB 0.457 63.514 63.200 -0.237 0.000 0.787 22 S HN 0.413 nan 8.310 nan 0.000 0.506 23 P HA -0.025 nan 4.420 nan 0.000 0.239 23 P C 0.339 177.549 177.300 -0.150 0.000 1.184 23 P CA 0.784 63.660 63.100 -0.373 0.000 0.760 23 P CB -0.071 31.363 31.700 -0.442 0.000 0.884 24 F N -0.361 119.649 119.950 0.100 0.000 2.695 24 F HA 0.284 4.812 4.527 0.001 0.000 0.303 24 F C 1.832 177.793 175.800 0.268 0.000 1.091 24 F CA 0.178 58.333 58.000 0.258 0.000 1.300 24 F CB 0.149 39.254 39.000 0.174 0.000 1.071 24 F HN -0.081 nan 8.300 nan 0.000 0.578 25 E N -0.597 119.698 120.200 0.158 0.000 2.603 25 E HA 0.526 4.877 4.350 0.001 0.000 0.218 25 E C 0.035 176.250 176.600 -0.641 0.000 0.878 25 E CA 0.019 56.369 56.400 -0.083 0.000 1.348 25 E CB 1.103 30.784 29.700 -0.032 0.000 1.318 25 E HN 0.085 nan 8.360 nan 0.000 0.673 26 A N 1.163 123.389 122.820 -0.991 0.000 2.604 26 A HA 0.559 4.880 4.320 0.001 0.000 0.295 26 A C -2.931 174.095 177.584 -0.930 0.000 1.067 26 A CA -1.434 49.963 52.037 -1.065 0.000 0.683 26 A CB 0.884 19.596 19.000 -0.480 0.000 1.281 26 A HN -0.198 nan 8.150 nan 0.000 0.407 27 P HA 0.079 nan 4.420 nan 0.000 0.265 27 P C -0.275 176.607 177.300 -0.698 0.000 1.187 27 P CA 0.385 63.012 63.100 -0.788 0.000 0.766 27 P CB 0.441 31.475 31.700 -1.111 0.000 0.820 28 Q N 1.948 121.289 119.800 -0.765 0.000 2.217 28 Q HA 0.065 4.406 4.340 0.001 0.000 0.226 28 Q C 0.420 175.993 176.000 -0.711 0.000 0.875 28 Q CA 0.030 55.429 55.803 -0.673 0.000 0.974 28 Q CB -0.146 28.409 28.738 -0.306 0.000 1.079 28 Q HN 0.545 nan 8.270 nan 0.000 0.463 29 Y N -0.335 119.586 120.300 -0.633 0.000 2.651 29 Y HA -0.206 4.345 4.550 0.001 0.000 0.296 29 Y C 1.669 177.373 175.900 -0.326 0.000 1.150 29 Y CA 0.304 58.116 58.100 -0.479 0.000 1.348 29 Y CB -0.848 37.388 38.460 -0.372 0.000 0.983 29 Y HN 0.357 nan 8.280 nan 0.000 0.555 30 Y N -3.355 116.871 120.300 -0.123 0.000 2.490 30 Y HA 0.274 4.825 4.550 0.001 0.000 0.281 30 Y C 1.390 177.071 175.900 -0.364 0.000 1.174 30 Y CA -0.126 57.848 58.100 -0.209 0.000 1.295 30 Y CB -0.951 37.335 38.460 -0.290 0.000 1.062 30 Y HN 0.009 nan 8.280 nan 0.000 0.522 31 L N 0.161 120.919 121.223 -0.775 0.000 2.375 31 L HA 0.430 4.770 4.340 0.001 0.000 0.215 31 L C 1.084 177.900 176.870 -0.090 0.000 1.108 31 L CA 0.543 55.116 54.840 -0.446 0.000 0.830 31 L CB -0.039 41.781 42.059 -0.398 0.000 0.959 31 L HN 0.416 nan 8.230 nan 0.000 0.457 32 A N -1.069 121.729 122.820 -0.038 0.000 2.573 32 A HA 0.516 4.836 4.320 0.001 0.000 0.310 32 A C -1.356 176.209 177.584 -0.031 0.000 1.142 32 A CA -0.734 51.275 52.037 -0.047 0.000 0.620 32 A CB 0.751 19.654 19.000 -0.162 0.000 1.382 32 A HN -0.073 nan 8.150 nan 0.000 0.545 33 E N -0.035 120.040 120.200 -0.208 0.000 2.277 33 E HA 0.357 4.707 4.350 0.001 0.000 0.274 33 E C -2.133 174.309 176.600 -0.263 0.000 1.022 33 E CA -1.862 54.392 56.400 -0.243 0.000 0.853 33 E CB 0.446 29.953 29.700 -0.321 0.000 1.086 33 E HN 0.214 nan 8.360 nan 0.000 0.397 34 P HA -0.154 nan 4.420 nan 0.000 0.222 34 P C 1.127 178.353 177.300 -0.123 0.000 1.142 34 P CA 1.285 64.070 63.100 -0.525 0.000 0.788 34 P CB -0.016 31.240 31.700 -0.739 0.000 0.767 35 W N -0.742 120.521 121.300 -0.062 0.000 2.523 35 W HA 0.050 4.710 4.660 0.001 0.000 0.278 35 W C 1.264 177.783 176.519 0.000 0.000 1.236 35 W CA 0.298 57.621 57.345 -0.036 0.000 1.306 35 W CB -1.239 28.190 29.460 -0.052 0.000 1.101 35 W HN 0.005 nan 8.180 nan 0.000 0.577 36 Q N 0.355 119.742 119.800 -0.689 0.000 2.170 36 Q HA -0.147 4.194 4.340 0.001 0.000 0.203 36 Q C 2.011 177.795 176.000 -0.360 0.000 0.976 36 Q CA 1.844 57.206 55.803 -0.736 0.000 0.858 36 Q CB -0.508 27.599 28.738 -1.053 0.000 0.907 36 Q HN 0.242 nan 8.270 nan 0.000 0.433 37 F N -0.037 119.760 119.950 -0.255 0.000 2.206 37 F HA -0.113 4.415 4.527 0.001 0.000 0.298 37 F C 2.486 178.247 175.800 -0.065 0.000 1.090 37 F CA 0.911 58.833 58.000 -0.129 0.000 1.323 37 F CB -0.182 38.823 39.000 0.009 0.000 1.028 37 F HN -0.102 nan 8.300 nan 0.000 0.492 38 S N -0.390 115.407 115.700 0.162 0.000 2.419 38 S HA -0.147 4.324 4.470 0.001 0.000 0.233 38 S C 2.109 176.776 174.600 0.112 0.000 1.016 38 S CA 0.819 59.088 58.200 0.115 0.000 0.974 38 S CB -0.178 63.090 63.200 0.113 0.000 0.786 38 S HN 0.187 nan 8.310 nan 0.000 0.492 39 M N 0.858 120.523 119.600 0.107 0.000 2.123 39 M HA 0.063 4.544 4.480 0.001 0.000 0.263 39 M C 2.012 178.358 176.300 0.076 0.000 1.069 39 M CA 1.299 56.660 55.300 0.101 0.000 1.133 39 M CB -1.346 31.303 32.600 0.082 0.000 1.356 39 M HN 0.307 nan 8.290 nan 0.000 0.415 40 L N -0.307 120.886 121.223 -0.051 0.000 2.046 40 L HA -0.188 4.153 4.340 0.001 0.000 0.208 40 L C 2.675 179.655 176.870 0.184 0.000 1.077 40 L CA 1.236 56.044 54.840 -0.053 0.000 0.747 40 L CB -0.906 40.906 42.059 -0.413 0.000 0.896 40 L HN 0.266 nan 8.230 nan 0.000 0.432 41 A N -0.091 122.809 122.820 0.133 0.000 1.898 41 A HA -0.127 4.193 4.320 0.001 0.000 0.216 41 A C 2.523 180.222 177.584 0.191 0.000 1.181 41 A CA 1.640 53.766 52.037 0.149 0.000 0.620 41 A CB -0.613 18.435 19.000 0.079 0.000 0.819 41 A HN 0.399 nan 8.150 nan 0.000 0.442 42 A N -1.270 121.661 122.820 0.185 0.000 1.873 42 A HA -0.079 4.242 4.320 0.001 0.000 0.215 42 A C 2.149 179.917 177.584 0.307 0.000 1.186 42 A CA 1.657 53.833 52.037 0.231 0.000 0.616 42 A CB -0.917 18.189 19.000 0.177 0.000 0.823 42 A HN 0.762 nan 8.150 nan 0.000 0.442 43 Y N 0.151 120.541 120.300 0.149 0.000 2.128 43 Y HA -0.259 4.292 4.550 0.001 0.000 0.284 43 Y C 2.246 178.239 175.900 0.153 0.000 1.154 43 Y CA 2.277 60.460 58.100 0.139 0.000 1.149 43 Y CB -0.296 38.229 38.460 0.109 0.000 0.976 43 Y HN 0.219 nan 8.280 nan 0.000 0.505 44 M N -0.890 118.704 119.600 -0.010 0.000 2.175 44 M HA -0.155 4.326 4.480 0.001 0.000 0.264 44 M C 2.213 178.509 176.300 -0.007 0.000 1.063 44 M CA 1.312 56.537 55.300 -0.124 0.000 1.119 44 M CB -1.720 30.911 32.600 0.050 0.000 1.377 44 M HN 0.475 nan 8.290 nan 0.000 0.415 45 F N 1.472 121.417 119.950 -0.008 0.000 2.161 45 F HA -0.206 4.322 4.527 0.001 0.000 0.300 45 F C 1.940 177.743 175.800 0.006 0.000 1.089 45 F CA 1.544 59.554 58.000 0.016 0.000 1.282 45 F CB -0.399 38.622 39.000 0.034 0.000 1.010 45 F HN 0.036 nan 8.300 nan 0.000 0.485 46 L N -0.593 120.545 121.223 -0.143 0.000 2.109 46 L HA -0.178 4.163 4.340 0.001 0.000 0.207 46 L C 2.554 179.303 176.870 -0.201 0.000 1.086 46 L CA 0.782 55.498 54.840 -0.207 0.000 0.760 46 L CB -0.792 41.257 42.059 -0.016 0.000 0.910 46 L HN 0.200 nan 8.230 nan 0.000 0.437 47 L N -0.112 120.986 121.223 -0.209 0.000 2.083 47 L HA -0.239 4.102 4.340 0.001 0.000 0.209 47 L C 2.504 179.339 176.870 -0.058 0.000 1.083 47 L CA 1.432 56.191 54.840 -0.136 0.000 0.752 47 L CB -0.263 41.681 42.059 -0.192 0.000 0.899 47 L HN 0.271 nan 8.230 nan 0.000 0.433 48 I N -0.764 119.754 120.570 -0.088 0.000 2.286 48 I HA -0.317 3.854 4.170 0.001 0.000 0.245 48 I C 2.513 178.546 176.117 -0.141 0.000 1.104 48 I CA 1.199 62.425 61.300 -0.124 0.000 1.397 48 I CB -0.141 37.788 38.000 -0.118 0.000 1.072 48 I HN 0.328 nan 8.210 nan 0.000 0.417 49 M N 0.135 119.583 119.600 -0.253 0.000 2.460 49 M HA -0.141 4.339 4.480 0.001 0.000 0.263 49 M C 1.796 178.048 176.300 -0.079 0.000 1.071 49 M CA 1.634 56.807 55.300 -0.211 0.000 1.096 49 M CB 0.284 32.610 32.600 -0.456 0.000 1.408 49 M HN 0.220 nan 8.290 nan 0.000 0.463 50 L N -1.712 119.466 121.223 -0.075 0.000 2.435 50 L HA 0.298 4.639 4.340 0.001 0.000 0.195 50 L C 2.261 179.115 176.870 -0.026 0.000 1.072 50 L CA 0.705 55.520 54.840 -0.042 0.000 0.833 50 L CB -0.469 41.567 42.059 -0.038 0.000 1.081 50 L HN 0.348 nan 8.230 nan 0.000 0.485 51 G N -0.317 108.463 108.800 -0.034 0.000 2.470 51 G HA2 -0.313 3.647 3.960 0.001 0.000 0.220 51 G HA3 -0.313 3.647 3.960 0.001 0.000 0.220 51 G C 1.311 176.209 174.900 -0.003 0.000 1.121 51 G CA 0.503 45.574 45.100 -0.049 0.000 0.766 51 G HN 0.300 nan 8.290 nan 0.000 0.553 52 F N 3.187 123.051 119.950 -0.144 0.000 2.009 52 F HA 0.031 4.559 4.527 0.001 0.000 0.293 52 F C 0.093 175.931 175.800 0.064 0.000 1.156 52 F CA 0.797 58.746 58.000 -0.085 0.000 1.168 52 F CB -1.251 37.681 39.000 -0.113 0.000 0.981 52 F HN 0.060 nan 8.300 nan 0.000 0.475 53 P HA -0.229 nan 4.420 nan 0.000 0.214 53 P C 2.211 179.409 177.300 -0.171 0.000 1.163 53 P CA 2.135 64.961 63.100 -0.456 0.000 0.889 53 P CB -0.213 31.325 31.700 -0.270 0.000 0.790 54 I N 0.456 120.973 120.570 -0.089 0.000 2.145 54 I HA -0.273 3.897 4.170 0.001 0.000 0.244 54 I C 2.353 178.467 176.117 -0.005 0.000 1.075 54 I CA 1.740 63.023 61.300 -0.029 0.000 1.332 54 I CB -0.924 37.070 38.000 -0.010 0.000 1.033 54 I HN -0.038 nan 8.210 nan 0.000 0.410 55 N N -0.701 118.001 118.700 0.003 0.000 2.300 55 N HA -0.134 4.607 4.740 0.001 0.000 0.179 55 N C 1.871 177.433 175.510 0.086 0.000 1.016 55 N CA 0.988 54.062 53.050 0.040 0.000 0.876 55 N CB -0.248 38.264 38.487 0.042 0.000 0.979 55 N HN 0.289 nan 8.380 nan 0.000 0.432 56 F N 2.221 122.132 119.950 -0.065 0.000 2.163 56 F HA 0.030 4.558 4.527 0.001 0.000 0.297 56 F C 2.228 178.040 175.800 0.020 0.000 1.094 56 F CA 0.582 58.564 58.000 -0.030 0.000 1.290 56 F CB -0.617 38.270 39.000 -0.188 0.000 1.017 56 F HN -0.094 nan 8.300 nan 0.000 0.483 57 L N -0.367 120.709 121.223 -0.245 0.000 1.989 57 L HA -0.264 4.077 4.340 0.001 0.000 0.211 57 L C 2.271 179.089 176.870 -0.087 0.000 1.071 57 L CA 2.246 56.938 54.840 -0.247 0.000 0.749 57 L CB -0.927 41.063 42.059 -0.115 0.000 0.890 57 L HN 0.190 nan 8.230 nan 0.000 0.431 58 T N 0.578 115.159 114.554 0.045 0.000 2.597 58 T HA -0.315 4.036 4.350 0.001 0.000 0.267 58 T C 1.721 176.527 174.700 0.176 0.000 1.053 58 T CA 2.121 64.357 62.100 0.228 0.000 1.165 58 T CB -0.561 68.386 68.868 0.132 0.000 0.863 58 T HN 0.399 nan 8.240 nan 0.000 0.427 59 L N -0.026 121.209 121.223 0.020 0.000 1.971 59 L HA -0.164 4.176 4.340 0.001 0.000 0.215 59 L C 2.230 179.065 176.870 -0.059 0.000 1.072 59 L CA 1.920 56.752 54.840 -0.013 0.000 0.758 59 L CB -0.836 41.208 42.059 -0.025 0.000 0.889 59 L HN 0.288 nan 8.230 nan 0.000 0.433 60 Y N -0.294 119.777 120.300 -0.382 0.000 2.053 60 Y HA -0.304 4.247 4.550 0.001 0.000 0.277 60 Y C 2.407 178.223 175.900 -0.141 0.000 1.159 60 Y CA 2.421 60.310 58.100 -0.352 0.000 1.125 60 Y CB -0.835 37.259 38.460 -0.610 0.000 0.969 60 Y HN 0.063 nan 8.280 nan 0.000 0.492 61 V N -0.245 119.815 119.914 0.243 0.000 2.282 61 V HA -0.411 3.709 4.120 0.001 0.000 0.249 61 V C 2.296 178.473 176.094 0.138 0.000 1.057 61 V CA 2.558 64.962 62.300 0.173 0.000 1.032 61 V CB -1.281 30.461 31.823 -0.134 0.000 0.645 61 V HN 0.552 nan 8.190 nan 0.000 0.447 62 T N -0.407 114.283 114.554 0.227 0.000 2.635 62 T HA -0.251 4.100 4.350 0.001 0.000 0.267 62 T C 1.891 176.624 174.700 0.056 0.000 1.040 62 T CA 1.983 64.216 62.100 0.221 0.000 1.156 62 T CB -0.490 68.484 68.868 0.178 0.000 0.863 62 T HN 0.335 nan 8.240 nan 0.000 0.430 63 V N 1.021 120.914 119.914 -0.035 0.000 2.358 63 V HA -0.163 3.957 4.120 0.001 0.000 0.246 63 V C 2.551 178.565 176.094 -0.134 0.000 1.047 63 V CA 2.326 64.564 62.300 -0.103 0.000 1.035 63 V CB -0.557 31.174 31.823 -0.152 0.000 0.658 63 V HN 0.552 nan 8.190 nan 0.000 0.452 64 Q N -0.719 118.962 119.800 -0.199 0.000 2.124 64 Q HA -0.186 4.155 4.340 0.001 0.000 0.202 64 Q C 0.559 176.441 176.000 -0.196 0.000 0.977 64 Q CA 1.252 56.918 55.803 -0.229 0.000 0.850 64 Q CB -0.181 28.419 28.738 -0.230 0.000 0.901 64 Q HN 0.753 nan 8.270 nan 0.000 0.429 65 H N 1.153 120.173 119.070 -0.083 0.000 2.969 65 H HA 0.077 4.634 4.556 0.001 0.000 0.269 65 H C 0.172 175.471 175.328 -0.048 0.000 1.223 65 H CA -0.148 55.861 56.048 -0.065 0.000 1.400 65 H CB 1.187 30.898 29.762 -0.086 0.000 1.500 65 H HN 0.089 nan 8.280 nan 0.000 0.486 66 K N 1.489 121.897 120.400 0.014 0.000 2.585 66 K HA -0.055 4.266 4.320 0.001 0.000 0.194 66 K C 1.254 177.874 176.600 0.034 0.000 1.037 66 K CA 0.566 56.858 56.287 0.009 0.000 0.964 66 K CB 0.295 32.788 32.500 -0.012 0.000 0.787 66 K HN 0.265 nan 8.250 nan 0.000 0.488 67 K N -0.137 120.297 120.400 0.057 0.000 2.358 67 K HA 0.205 4.525 4.320 0.001 0.000 0.200 67 K C -0.034 176.602 176.600 0.059 0.000 1.030 67 K CA 0.054 56.374 56.287 0.054 0.000 1.097 67 K CB 0.676 33.206 32.500 0.050 0.000 0.862 67 K HN 0.124 nan 8.250 nan 0.000 0.534 68 L N 2.098 123.358 121.223 0.062 0.000 2.437 68 L HA 0.159 4.500 4.340 0.001 0.000 0.243 68 L C 0.471 177.345 176.870 0.006 0.000 1.346 68 L CA -0.035 54.848 54.840 0.072 0.000 1.233 68 L CB -0.094 42.039 42.059 0.124 0.000 1.436 68 L HN -0.234 nan 8.230 nan 0.000 0.416 69 R N -0.423 120.099 120.500 0.037 0.000 2.629 69 R HA 0.112 4.452 4.340 0.001 0.000 0.386 69 R C 0.633 177.073 176.300 0.233 0.000 1.071 69 R CA -0.205 55.928 56.100 0.055 0.000 1.104 69 R CB 0.199 30.590 30.300 0.150 0.000 1.370 69 R HN 0.392 nan 8.270 nan 0.000 0.574 70 T N -2.599 112.061 114.554 0.175 0.000 2.813 70 T HA 0.194 4.544 4.350 0.001 0.000 0.297 70 T C -1.536 173.341 174.700 0.295 0.000 1.036 70 T CA -1.393 60.830 62.100 0.205 0.000 1.044 70 T CB 1.311 70.264 68.868 0.142 0.000 0.993 70 T HN -0.132 nan 8.240 nan 0.000 0.535 71 P HA -0.040 nan 4.420 nan 0.000 0.216 71 P C 1.697 179.091 177.300 0.157 0.000 1.150 71 P CA 0.449 63.664 63.100 0.191 0.000 0.837 71 P CB -0.072 31.635 31.700 0.011 0.000 0.786 72 L N -0.125 121.156 121.223 0.097 0.000 2.017 72 L HA -0.168 4.173 4.340 0.001 0.000 0.208 72 L C 1.537 178.399 176.870 -0.014 0.000 1.073 72 L CA 2.091 56.946 54.840 0.025 0.000 0.745 72 L CB -1.465 40.617 42.059 0.039 0.000 0.894 72 L HN -0.133 nan 8.230 nan 0.000 0.432 73 N N -1.592 117.144 118.700 0.060 0.000 2.289 73 N HA -0.192 4.549 4.740 0.001 0.000 0.184 73 N C 1.583 177.047 175.510 -0.077 0.000 1.016 73 N CA 1.403 54.473 53.050 0.033 0.000 0.872 73 N CB -0.484 38.050 38.487 0.078 0.000 0.973 73 N HN 0.427 nan 8.380 nan 0.000 0.433 74 Y N 1.006 121.316 120.300 0.018 0.000 2.109 74 Y HA -0.038 4.512 4.550 0.001 0.000 0.285 74 Y C 2.131 178.027 175.900 -0.006 0.000 1.131 74 Y CA 0.863 58.976 58.100 0.023 0.000 1.121 74 Y CB -0.272 38.209 38.460 0.035 0.000 0.987 74 Y HN -0.016 nan 8.280 nan 0.000 0.495 75 I N -0.345 120.306 120.570 0.134 0.000 2.194 75 I HA -0.309 3.862 4.170 0.001 0.000 0.246 75 I C 2.142 178.219 176.117 -0.066 0.000 1.093 75 I CA 1.669 62.993 61.300 0.039 0.000 1.355 75 I CB -1.256 36.729 38.000 -0.025 0.000 1.046 75 I HN 0.262 nan 8.210 nan 0.000 0.413 76 L N -0.514 120.580 121.223 -0.216 0.000 2.313 76 L HA -0.141 4.200 4.340 0.001 0.000 0.214 76 L C 2.287 179.048 176.870 -0.182 0.000 1.119 76 L CA 0.411 55.035 54.840 -0.361 0.000 0.809 76 L CB -0.419 41.077 42.059 -0.939 0.000 0.933 76 L HN 0.177 nan 8.230 nan 0.000 0.449 77 L N -0.104 121.069 121.223 -0.082 0.000 2.056 77 L HA -0.168 4.172 4.340 0.001 0.000 0.207 77 L C 2.193 179.101 176.870 0.063 0.000 1.078 77 L CA 1.657 56.494 54.840 -0.006 0.000 0.749 77 L CB -0.785 41.265 42.059 -0.015 0.000 0.901 77 L HN 0.292 nan 8.230 nan 0.000 0.433 78 N N -0.482 118.284 118.700 0.110 0.000 2.025 78 N HA -0.219 4.522 4.740 0.001 0.000 0.194 78 N C 1.739 177.349 175.510 0.167 0.000 1.044 78 N CA 2.024 55.205 53.050 0.218 0.000 0.851 78 N CB -0.349 38.283 38.487 0.241 0.000 1.036 78 N HN 0.244 nan 8.380 nan 0.000 0.422 79 L N 0.827 122.076 121.223 0.044 0.000 2.012 79 L HA -0.053 4.288 4.340 0.001 0.000 0.210 79 L C 2.456 179.328 176.870 0.004 0.000 1.073 79 L CA 1.891 56.724 54.840 -0.013 0.000 0.748 79 L CB -1.981 40.012 42.059 -0.109 0.000 0.891 79 L HN 0.304 nan 8.230 nan 0.000 0.431 80 A N -0.813 122.003 122.820 -0.006 0.000 1.948 80 A HA -0.171 4.150 4.320 0.001 0.000 0.220 80 A C 2.445 180.068 177.584 0.066 0.000 1.177 80 A CA 2.045 54.092 52.037 0.016 0.000 0.636 80 A CB -0.744 18.268 19.000 0.020 0.000 0.815 80 A HN 0.259 nan 8.150 nan 0.000 0.449 81 V N -0.426 119.557 119.914 0.115 0.000 2.283 81 V HA -0.165 3.956 4.120 0.001 0.000 0.243 81 V C 3.053 179.273 176.094 0.210 0.000 1.039 81 V CA 1.735 64.116 62.300 0.135 0.000 1.016 81 V CB -1.401 30.563 31.823 0.236 0.000 0.650 81 V HN 0.604 nan 8.190 nan 0.000 0.449 82 A N 0.281 123.313 122.820 0.354 0.000 1.917 82 A HA -0.318 4.002 4.320 0.001 0.000 0.219 82 A C 1.935 179.644 177.584 0.208 0.000 1.182 82 A CA 2.398 54.663 52.037 0.379 0.000 0.633 82 A CB -0.787 18.266 19.000 0.089 0.000 0.819 82 A HN 0.561 nan 8.150 nan 0.000 0.448 83 D N -0.034 120.403 120.400 0.062 0.000 2.123 83 D HA -0.122 4.518 4.640 0.001 0.000 0.196 83 D C 1.849 178.090 176.300 -0.098 0.000 0.992 83 D CA 1.151 55.117 54.000 -0.057 0.000 0.833 83 D CB -0.414 40.342 40.800 -0.075 0.000 0.954 83 D HN 0.478 nan 8.370 nan 0.000 0.455 84 L N -0.450 120.759 121.223 -0.023 0.000 2.191 84 L HA -0.136 4.205 4.340 0.001 0.000 0.212 84 L C 2.154 179.004 176.870 -0.033 0.000 1.103 84 L CA 0.498 55.337 54.840 -0.003 0.000 0.769 84 L CB -0.290 41.831 42.059 0.104 0.000 0.908 84 L HN -0.042 nan 8.230 nan 0.000 0.438 85 F N -0.148 119.818 119.950 0.027 0.000 2.113 85 F HA -0.171 4.357 4.527 0.001 0.000 0.297 85 F C 2.494 178.124 175.800 -0.284 0.000 1.103 85 F CA 1.316 59.273 58.000 -0.072 0.000 1.248 85 F CB -0.558 38.513 39.000 0.120 0.000 0.999 85 F HN -0.043 nan 8.300 nan 0.000 0.475 86 M N -0.483 119.094 119.600 -0.039 0.000 2.082 86 M HA -0.240 4.241 4.480 0.001 0.000 0.258 86 M C 2.177 178.114 176.300 -0.605 0.000 1.071 86 M CA 1.718 56.857 55.300 -0.267 0.000 1.103 86 M CB -1.002 31.329 32.600 -0.447 0.000 1.307 86 M HN -0.046 nan 8.290 nan 0.000 0.409 87 V N 0.105 119.534 119.914 -0.808 0.000 2.250 87 V HA -0.294 3.827 4.120 0.001 0.000 0.250 87 V C 2.078 177.743 176.094 -0.716 0.000 1.060 87 V CA 2.216 63.975 62.300 -0.902 0.000 1.030 87 V CB -0.897 30.367 31.823 -0.931 0.000 0.643 87 V HN 0.294 nan 8.190 nan 0.000 0.445 88 F N 0.633 120.444 119.950 -0.232 0.000 2.274 88 F HA 0.287 4.815 4.527 0.001 0.000 0.288 88 F C 2.441 178.107 175.800 -0.222 0.000 1.069 88 F CA 0.817 58.701 58.000 -0.193 0.000 1.343 88 F CB -1.433 37.434 39.000 -0.222 0.000 1.089 88 F HN 0.133 nan 8.300 nan 0.000 0.517 89 G N -0.060 108.557 108.800 -0.305 0.000 2.459 89 G HA2 -0.128 3.833 3.960 0.001 0.000 0.217 89 G HA3 -0.128 3.833 3.960 0.001 0.000 0.217 89 G C 1.899 176.731 174.900 -0.112 0.000 1.183 89 G CA 1.212 45.777 45.100 -0.891 0.000 0.776 89 G HN 0.516 nan 8.290 nan 0.000 0.552 90 G N -0.606 108.264 108.800 0.116 0.000 2.742 90 G HA2 0.189 4.149 3.960 0.001 0.000 0.204 90 G HA3 0.189 4.149 3.960 0.001 0.000 0.204 90 G C 1.456 176.588 174.900 0.386 0.000 1.126 90 G CA 0.241 45.563 45.100 0.370 0.000 0.829 90 G HN 0.193 nan 8.290 nan 0.000 0.574 91 F N 2.493 122.431 119.950 -0.019 0.000 2.250 91 F HA -0.037 4.490 4.527 0.001 0.000 0.301 91 F C 2.876 178.682 175.800 0.010 0.000 1.077 91 F CA 1.175 59.146 58.000 -0.049 0.000 1.348 91 F CB -1.138 37.778 39.000 -0.140 0.000 1.040 91 F HN 0.039 nan 8.300 nan 0.000 0.509 92 T N -0.825 113.860 114.554 0.218 0.000 2.643 92 T HA -0.168 4.182 4.350 0.001 0.000 0.264 92 T C 2.052 176.910 174.700 0.265 0.000 1.045 92 T CA 2.216 64.437 62.100 0.202 0.000 1.155 92 T CB -0.560 68.410 68.868 0.171 0.000 0.863 92 T HN 0.240 nan 8.240 nan 0.000 0.420 93 T N 1.290 116.012 114.554 0.279 0.000 2.821 93 T HA -0.101 4.249 4.350 0.001 0.000 0.267 93 T C 2.271 177.122 174.700 0.252 0.000 1.046 93 T CA 1.683 63.996 62.100 0.355 0.000 1.139 93 T CB -0.615 68.505 68.868 0.420 0.000 0.871 93 T HN 0.549 nan 8.240 nan 0.000 0.454 94 T N 1.208 115.869 114.554 0.179 0.000 2.995 94 T HA -0.000 4.351 4.350 0.001 0.000 0.269 94 T C 1.854 176.606 174.700 0.087 0.000 1.091 94 T CA 0.610 62.742 62.100 0.053 0.000 1.128 94 T CB -0.317 68.485 68.868 -0.111 0.000 0.891 94 T HN 0.185 nan 8.240 nan 0.000 0.492 95 L N -0.221 121.088 121.223 0.143 0.000 2.102 95 L HA 0.263 4.603 4.340 0.001 0.000 0.202 95 L C 2.089 179.059 176.870 0.167 0.000 1.076 95 L CA 1.553 56.492 54.840 0.165 0.000 0.761 95 L CB -1.285 40.890 42.059 0.193 0.000 0.921 95 L HN 0.373 nan 8.230 nan 0.000 0.444 96 Y N 0.226 120.573 120.300 0.079 0.000 2.207 96 Y HA -0.270 4.280 4.550 0.001 0.000 0.287 96 Y C 2.251 178.103 175.900 -0.079 0.000 1.156 96 Y CA 2.293 60.419 58.100 0.044 0.000 1.182 96 Y CB -0.215 38.319 38.460 0.123 0.000 0.979 96 Y HN 0.264 nan 8.280 nan 0.000 0.521 97 T N -0.823 113.779 114.554 0.079 0.000 2.612 97 T HA -0.200 4.151 4.350 0.001 0.000 0.259 97 T C 2.010 176.665 174.700 -0.075 0.000 1.065 97 T CA 1.836 63.829 62.100 -0.178 0.000 1.167 97 T CB -0.648 67.897 68.868 -0.537 0.000 0.863 97 T HN 0.320 nan 8.240 nan 0.000 0.407 98 S N 1.477 117.192 115.700 0.025 0.000 2.400 98 S HA -0.121 4.349 4.470 0.001 0.000 0.234 98 S C 1.965 176.646 174.600 0.136 0.000 1.049 98 S CA 1.060 59.348 58.200 0.145 0.000 1.039 98 S CB -0.626 62.665 63.200 0.151 0.000 0.856 98 S HN 0.277 nan 8.310 nan 0.000 0.465 99 L N 0.354 121.579 121.223 0.003 0.000 1.982 99 L HA -0.065 4.275 4.340 0.001 0.000 0.206 99 L C 2.206 178.967 176.870 -0.182 0.000 1.078 99 L CA 1.323 56.090 54.840 -0.122 0.000 0.749 99 L CB -0.490 41.400 42.059 -0.281 0.000 0.894 99 L HN 0.358 nan 8.230 nan 0.000 0.436 100 H N -0.092 118.850 119.070 -0.212 0.000 2.562 100 H HA -0.003 4.553 4.556 0.001 0.000 0.272 100 H C 1.540 176.787 175.328 -0.135 0.000 1.019 100 H CA 0.894 56.824 56.048 -0.196 0.000 1.160 100 H CB -0.007 29.568 29.762 -0.311 0.000 1.334 100 H HN 0.599 nan 8.280 nan 0.000 0.611 101 G N 0.289 109.037 108.800 -0.087 0.000 2.234 101 G HA2 -0.306 3.654 3.960 0.001 0.000 0.260 101 G HA3 -0.306 3.654 3.960 0.001 0.000 0.260 101 G C -0.054 174.762 174.900 -0.140 0.000 0.987 101 G CA 0.819 45.711 45.100 -0.346 0.000 0.625 101 G HN 0.586 nan 8.290 nan 0.000 0.532 102 Y N -3.731 116.430 120.300 -0.232 0.000 2.750 102 Y HA 0.701 5.252 4.550 0.001 0.000 0.335 102 Y C -0.560 175.253 175.900 -0.146 0.000 1.252 102 Y CA -3.345 54.647 58.100 -0.180 0.000 1.064 102 Y CB 0.095 38.443 38.460 -0.186 0.000 1.321 102 Y HN 0.006 nan 8.280 nan 0.000 0.451 103 F N 2.038 121.970 119.950 -0.030 0.000 2.662 103 F HA 0.195 4.723 4.527 0.001 0.000 0.365 103 F C 1.623 177.382 175.800 -0.069 0.000 1.222 103 F CA 0.084 58.099 58.000 0.025 0.000 1.315 103 F CB 0.365 39.540 39.000 0.293 0.000 1.711 103 F HN 0.573 nan 8.300 nan 0.000 0.651 104 V N 2.158 121.687 119.914 -0.641 0.000 2.794 104 V HA -0.290 3.830 4.120 0.001 0.000 0.260 104 V C 1.427 177.379 176.094 -0.237 0.000 1.103 104 V CA 2.014 63.871 62.300 -0.739 0.000 1.125 104 V CB -0.604 30.615 31.823 -1.007 0.000 0.702 104 V HN 0.430 nan 8.190 nan 0.000 0.494 105 F N 1.016 121.020 119.950 0.090 0.000 2.639 105 F HA 0.618 5.145 4.527 0.001 0.000 0.300 105 F C 1.446 177.319 175.800 0.121 0.000 1.109 105 F CA -0.093 57.952 58.000 0.075 0.000 1.335 105 F CB -0.574 38.452 39.000 0.044 0.000 1.014 105 F HN 0.308 nan 8.300 nan 0.000 0.537 106 G N 2.008 111.029 108.800 0.367 0.000 2.692 106 G HA2 -0.275 3.686 3.960 0.001 0.000 0.248 106 G HA3 -0.275 3.686 3.960 0.001 0.000 0.248 106 G C -1.336 173.472 174.900 -0.154 0.000 1.340 106 G CA -0.234 44.922 45.100 0.094 0.000 0.896 106 G HN 0.162 nan 8.290 nan 0.000 0.570 107 P HA -0.129 nan 4.420 nan 0.000 0.218 107 P C 1.717 178.926 177.300 -0.151 0.000 1.146 107 P CA 2.504 65.283 63.100 -0.534 0.000 0.813 107 P CB -0.282 31.107 31.700 -0.519 0.000 0.778 108 T N 0.039 114.551 114.554 -0.070 0.000 2.668 108 T HA -0.068 4.282 4.350 0.001 0.000 0.262 108 T C 2.212 176.958 174.700 0.077 0.000 1.045 108 T CA 1.884 63.980 62.100 -0.007 0.000 1.152 108 T CB -1.300 67.560 68.868 -0.013 0.000 0.864 108 T HN 0.189 nan 8.240 nan 0.000 0.419 109 G N 0.014 108.948 108.800 0.224 0.000 2.475 109 G HA2 -0.274 3.687 3.960 0.001 0.000 0.220 109 G HA3 -0.274 3.687 3.960 0.001 0.000 0.220 109 G C 1.976 177.099 174.900 0.371 0.000 1.125 109 G CA 1.105 46.471 45.100 0.443 0.000 0.755 109 G HN 0.600 nan 8.290 nan 0.000 0.565 110 c N 0.657 119.245 118.600 -0.021 0.000 2.466 110 c HA 0.047 4.617 4.570 0.001 0.000 0.278 110 c C 2.646 176.646 174.090 -0.150 0.000 1.288 110 c CA 1.143 57.156 56.329 -0.527 0.000 1.722 110 c CB -0.957 41.316 42.510 -0.396 0.000 2.017 110 c HN 0.436 nan 8.230 nan 0.000 0.488 111 N N 0.869 119.541 118.700 -0.048 0.000 2.354 111 N HA 0.005 4.746 4.740 0.001 0.000 0.179 111 N C 1.741 177.173 175.510 -0.130 0.000 1.021 111 N CA 0.979 53.977 53.050 -0.088 0.000 0.887 111 N CB -0.384 38.103 38.487 0.000 0.000 0.974 111 N HN 0.541 nan 8.380 nan 0.000 0.437 112 L N 1.069 122.325 121.223 0.054 0.000 2.005 112 L HA -0.106 4.234 4.340 0.001 0.000 0.207 112 L C 2.582 179.639 176.870 0.311 0.000 1.072 112 L CA 1.127 56.120 54.840 0.254 0.000 0.744 112 L CB -0.374 41.870 42.059 0.309 0.000 0.895 112 L HN 0.071 nan 8.230 nan 0.000 0.433 113 E N 0.570 120.930 120.200 0.266 0.000 2.033 113 E HA -0.211 4.140 4.350 0.001 0.000 0.199 113 E C 2.031 178.691 176.600 0.099 0.000 1.011 113 E CA 1.824 58.393 56.400 0.281 0.000 0.815 113 E CB -0.380 29.613 29.700 0.487 0.000 0.755 113 E HN 0.441 nan 8.360 nan 0.000 0.451 114 G N -0.028 108.710 108.800 -0.103 0.000 2.402 114 G HA2 -0.258 3.703 3.960 0.001 0.000 0.216 114 G HA3 -0.258 3.703 3.960 0.001 0.000 0.216 114 G C 1.593 176.068 174.900 -0.708 0.000 1.162 114 G CA 0.656 45.553 45.100 -0.338 0.000 0.777 114 G HN 0.339 nan 8.290 nan 0.000 0.539 115 F N 0.904 120.182 119.950 -1.121 0.000 2.102 115 F HA 0.088 4.615 4.527 0.001 0.000 0.298 115 F C 2.126 177.642 175.800 -0.474 0.000 1.105 115 F CA 0.985 58.467 58.000 -0.864 0.000 1.239 115 F CB -0.272 38.272 39.000 -0.760 0.000 0.991 115 F HN 0.094 nan 8.300 nan 0.000 0.474 116 F N 0.349 120.166 119.950 -0.223 0.000 2.451 116 F HA 0.026 4.553 4.527 0.001 0.000 0.299 116 F C 2.384 178.073 175.800 -0.185 0.000 1.101 116 F CA 0.835 58.689 58.000 -0.243 0.000 1.436 116 F CB -1.176 37.843 39.000 0.031 0.000 1.074 116 F HN 0.103 nan 8.300 nan 0.000 0.553 117 A N -0.690 122.149 122.820 0.032 0.000 1.903 117 A HA -0.069 4.252 4.320 0.001 0.000 0.213 117 A C 2.247 179.803 177.584 -0.046 0.000 1.185 117 A CA 1.754 53.846 52.037 0.091 0.000 0.628 117 A CB -1.067 18.007 19.000 0.122 0.000 0.830 117 A HN 0.280 nan 8.150 nan 0.000 0.446 118 T N 0.570 115.031 114.554 -0.156 0.000 2.708 118 T HA -0.106 4.245 4.350 0.001 0.000 0.266 118 T C 1.877 176.376 174.700 -0.334 0.000 1.037 118 T CA 1.232 63.207 62.100 -0.208 0.000 1.146 118 T CB -0.427 68.401 68.868 -0.067 0.000 0.865 118 T HN 0.308 nan 8.240 nan 0.000 0.435 119 L N 0.822 121.735 121.223 -0.517 0.000 2.013 119 L HA -0.137 4.203 4.340 0.001 0.000 0.212 119 L C 2.713 179.334 176.870 -0.415 0.000 1.073 119 L CA 2.118 56.597 54.840 -0.603 0.000 0.753 119 L CB -1.072 40.439 42.059 -0.913 0.000 0.890 119 L HN 0.434 nan 8.230 nan 0.000 0.432 120 G N -1.439 107.208 108.800 -0.256 0.000 2.408 120 G HA2 -0.186 3.774 3.960 0.001 0.000 0.217 120 G HA3 -0.186 3.774 3.960 0.001 0.000 0.217 120 G C 1.422 176.260 174.900 -0.103 0.000 1.150 120 G CA 0.625 45.644 45.100 -0.134 0.000 0.776 120 G HN 0.558 nan 8.290 nan 0.000 0.542 121 G N 0.098 108.804 108.800 -0.156 0.000 2.430 121 G HA2 0.003 3.963 3.960 0.001 0.000 0.216 121 G HA3 0.003 3.963 3.960 0.001 0.000 0.216 121 G C 1.624 176.354 174.900 -0.284 0.000 1.146 121 G CA 0.607 45.547 45.100 -0.267 0.000 0.793 121 G HN 0.310 nan 8.290 nan 0.000 0.537 122 E N 0.477 120.490 120.200 -0.311 0.000 2.152 122 E HA 0.039 4.390 4.350 0.001 0.000 0.192 122 E C 2.526 179.041 176.600 -0.142 0.000 0.983 122 E CA 0.191 56.442 56.400 -0.248 0.000 0.818 122 E CB -0.079 29.512 29.700 -0.180 0.000 0.758 122 E HN 0.469 nan 8.360 nan 0.000 0.467 123 I N 0.970 121.417 120.570 -0.205 0.000 2.286 123 I HA -0.254 3.916 4.170 0.001 0.000 0.248 123 I C 2.352 178.390 176.117 -0.132 0.000 1.115 123 I CA 0.979 62.146 61.300 -0.223 0.000 1.392 123 I CB -0.201 37.540 38.000 -0.431 0.000 1.065 123 I HN -0.003 nan 8.210 nan 0.000 0.418 124 A N 0.532 123.282 122.820 -0.115 0.000 1.898 124 A HA -0.189 4.132 4.320 0.001 0.000 0.216 124 A C 2.216 179.646 177.584 -0.257 0.000 1.181 124 A CA 1.291 53.284 52.037 -0.074 0.000 0.620 124 A CB -0.686 18.389 19.000 0.124 0.000 0.819 124 A HN 0.371 nan 8.150 nan 0.000 0.442 125 L N -1.398 119.559 121.223 -0.443 0.000 1.994 125 L HA -0.077 4.264 4.340 0.001 0.000 0.208 125 L C 2.190 178.694 176.870 -0.610 0.000 1.071 125 L CA 1.885 56.191 54.840 -0.891 0.000 0.745 125 L CB -0.726 40.778 42.059 -0.926 0.000 0.892 125 L HN 0.579 nan 8.230 nan 0.000 0.431 126 W N -0.828 120.319 121.300 -0.256 0.000 2.425 126 W HA -0.097 4.563 4.660 0.001 0.000 0.277 126 W C 2.708 179.187 176.519 -0.067 0.000 1.231 126 W CA 0.846 58.092 57.345 -0.165 0.000 1.248 126 W CB -0.305 28.980 29.460 -0.290 0.000 1.117 126 W HN 0.085 nan 8.180 nan 0.000 0.568 127 S N 0.478 116.218 115.700 0.066 0.000 2.387 127 S HA -0.105 4.366 4.470 0.001 0.000 0.226 127 S C 1.772 176.366 174.600 -0.010 0.000 1.026 127 S CA 0.826 59.056 58.200 0.052 0.000 0.972 127 S CB -0.423 62.770 63.200 -0.011 0.000 0.814 127 S HN 0.177 nan 8.310 nan 0.000 0.477 128 L N 1.143 122.289 121.223 -0.128 0.000 2.191 128 L HA -0.079 4.261 4.340 0.001 0.000 0.212 128 L C 2.033 178.834 176.870 -0.116 0.000 1.103 128 L CA 0.708 55.443 54.840 -0.174 0.000 0.769 128 L CB -0.426 41.429 42.059 -0.340 0.000 0.908 128 L HN 0.231 nan 8.230 nan 0.000 0.438 129 V N -1.446 118.443 119.914 -0.041 0.000 2.488 129 V HA -0.166 3.954 4.120 0.001 0.000 0.246 129 V C 2.344 178.485 176.094 0.078 0.000 1.046 129 V CA 0.949 63.277 62.300 0.047 0.000 1.053 129 V CB 0.089 32.042 31.823 0.217 0.000 0.679 129 V HN 0.163 nan 8.190 nan 0.000 0.458 130 V N -0.008 119.977 119.914 0.118 0.000 2.261 130 V HA -0.220 3.901 4.120 0.001 0.000 0.246 130 V C 2.441 178.515 176.094 -0.034 0.000 1.047 130 V CA 1.615 63.939 62.300 0.039 0.000 1.015 130 V CB -0.580 31.291 31.823 0.080 0.000 0.642 130 V HN 0.360 nan 8.190 nan 0.000 0.446 131 L N 0.283 121.489 121.223 -0.027 0.000 2.083 131 L HA -0.140 4.201 4.340 0.001 0.000 0.209 131 L C 2.741 179.608 176.870 -0.006 0.000 1.083 131 L CA 2.382 57.200 54.840 -0.036 0.000 0.752 131 L CB -1.968 40.065 42.059 -0.044 0.000 0.899 131 L HN 0.407 nan 8.230 nan 0.000 0.433 132 A N -0.264 122.552 122.820 -0.008 0.000 2.024 132 A HA -0.180 4.140 4.320 0.001 0.000 0.220 132 A C 2.093 179.725 177.584 0.079 0.000 1.164 132 A CA 1.403 53.452 52.037 0.019 0.000 0.643 132 A CB -0.290 18.699 19.000 -0.017 0.000 0.806 132 A HN 0.316 nan 8.150 nan 0.000 0.451 133 I N -0.957 119.650 120.570 0.062 0.000 2.499 133 I HA -0.047 4.124 4.170 0.001 0.000 0.243 133 I C 2.284 178.513 176.117 0.186 0.000 1.085 133 I CA 0.972 62.349 61.300 0.128 0.000 1.422 133 I CB -1.675 36.356 38.000 0.051 0.000 1.165 133 I HN 0.367 nan 8.210 nan 0.000 0.440 134 E N 1.578 121.763 120.200 -0.025 0.000 2.233 134 E HA -0.283 4.067 4.350 0.001 0.000 0.199 134 E C 2.138 178.883 176.600 0.243 0.000 1.004 134 E CA 1.341 57.677 56.400 -0.107 0.000 0.819 134 E CB 0.024 29.514 29.700 -0.350 0.000 0.738 134 E HN 0.122 nan 8.360 nan 0.000 0.478 135 R N -0.661 119.942 120.500 0.172 0.000 2.127 135 R HA -0.054 4.287 4.340 0.001 0.000 0.217 135 R C 1.974 178.409 176.300 0.224 0.000 1.074 135 R CA 0.820 57.023 56.100 0.172 0.000 0.991 135 R CB -1.043 29.329 30.300 0.121 0.000 0.895 135 R HN 0.252 nan 8.270 nan 0.000 0.450 136 Y N -0.230 120.151 120.300 0.136 0.000 2.263 136 Y HA -0.047 4.504 4.550 0.001 0.000 0.292 136 Y C 1.547 177.537 175.900 0.150 0.000 1.130 136 Y CA 1.247 59.423 58.100 0.127 0.000 1.179 136 Y CB 0.176 38.709 38.460 0.122 0.000 0.998 136 Y HN -0.154 nan 8.280 nan 0.000 0.532 137 V N 0.255 120.328 119.914 0.266 0.000 3.510 137 V HA -0.111 4.009 4.120 0.001 0.000 0.270 137 V C 1.772 177.890 176.094 0.039 0.000 1.201 137 V CA 1.121 63.521 62.300 0.166 0.000 1.166 137 V CB -0.667 31.390 31.823 0.389 0.000 0.825 137 V HN 0.466 nan 8.190 nan 0.000 0.484 138 V N -4.768 115.182 119.914 0.061 0.000 3.212 138 V HA 0.217 4.337 4.120 0.001 0.000 0.244 138 V C 1.753 177.826 176.094 -0.035 0.000 1.151 138 V CA 0.730 63.033 62.300 0.005 0.000 1.119 138 V CB 0.467 32.326 31.823 0.061 0.000 0.838 138 V HN 0.169 nan 8.190 nan 0.000 0.470 139 V N -0.500 119.389 119.914 -0.041 0.000 2.391 139 V HA 0.052 4.172 4.120 0.001 0.000 0.237 139 V C 2.002 178.021 176.094 -0.126 0.000 1.046 139 V CA 1.855 64.116 62.300 -0.065 0.000 1.053 139 V CB 0.255 32.062 31.823 -0.026 0.000 0.704 139 V HN 0.597 nan 8.190 nan 0.000 0.475 140 C N 1.830 120.994 119.300 -0.227 0.000 2.305 140 C HA 0.210 4.670 4.460 0.001 0.000 0.361 140 C C 0.945 175.741 174.990 -0.323 0.000 1.312 140 C CA -1.037 57.798 59.018 -0.304 0.000 1.705 140 C CB -2.330 25.107 27.740 -0.504 0.000 1.882 140 C HN 0.385 nan 8.230 nan 0.000 0.587 141 K N 1.898 122.180 120.400 -0.197 0.000 2.419 141 K HA -0.169 4.152 4.320 0.001 0.000 0.258 141 K C -1.653 174.883 176.600 -0.108 0.000 1.089 141 K CA 0.272 56.482 56.287 -0.129 0.000 1.180 141 K CB 0.344 32.795 32.500 -0.081 0.000 0.778 141 K HN 0.369 nan 8.250 nan 0.000 0.492 142 P HA -0.048 nan 4.420 nan 0.000 0.207 142 P C -0.120 177.173 177.300 -0.011 0.000 1.208 142 P CA 0.656 63.738 63.100 -0.030 0.000 0.908 142 P CB 0.220 31.928 31.700 0.013 0.000 0.744 143 M N 0.103 119.700 119.600 -0.005 0.000 2.219 143 M HA 0.086 4.566 4.480 0.001 0.000 0.353 143 M C 1.203 177.507 176.300 0.006 0.000 1.304 143 M CA 0.373 55.669 55.300 -0.006 0.000 1.115 143 M CB 0.128 32.713 32.600 -0.024 0.000 1.664 143 M HN -0.180 nan 8.290 nan 0.000 0.459 144 S N 2.051 117.752 115.700 0.000 0.000 2.520 144 S HA -0.076 4.395 4.470 0.001 0.000 0.249 144 S C 0.045 174.647 174.600 0.003 0.000 0.983 144 S CA 0.795 58.994 58.200 -0.002 0.000 0.958 144 S CB -0.786 62.413 63.200 -0.002 0.000 0.750 144 S HN 0.731 nan 8.310 nan 0.000 0.527 145 N N -0.166 118.547 118.700 0.021 0.000 2.572 145 N HA 0.470 5.211 4.740 0.001 0.000 0.287 145 N C -1.437 174.146 175.510 0.122 0.000 1.136 145 N CA -0.326 52.745 53.050 0.035 0.000 0.900 145 N CB 1.629 40.133 38.487 0.028 0.000 1.484 145 N HN 0.146 nan 8.380 nan 0.000 0.526 146 F N 1.232 121.090 119.950 -0.153 0.000 2.767 146 F HA 0.384 4.912 4.527 0.001 0.000 0.317 146 F C -1.857 173.746 175.800 -0.328 0.000 1.119 146 F CA -0.542 57.312 58.000 -0.242 0.000 0.971 146 F CB 1.252 40.083 39.000 -0.283 0.000 1.251 146 F HN 0.443 nan 8.300 nan 0.000 0.450 147 R N 4.334 123.834 120.500 -1.666 0.000 2.629 147 R HA 0.517 4.857 4.340 0.001 0.000 0.266 147 R C -2.027 173.251 176.300 -1.704 0.000 1.051 147 R CA -0.602 54.676 56.100 -1.369 0.000 0.895 147 R CB 1.324 31.281 30.300 -0.572 0.000 1.246 147 R HN 0.482 nan 8.270 nan 0.000 0.459 148 F N 1.764 121.218 119.950 -0.826 0.000 2.444 148 F HA 0.354 4.882 4.527 0.001 0.000 0.360 148 F C 1.343 177.075 175.800 -0.115 0.000 1.106 148 F CA 0.271 57.987 58.000 -0.473 0.000 1.170 148 F CB 1.142 40.053 39.000 -0.148 0.000 1.113 148 F HN 0.578 nan 8.300 nan 0.000 0.521 149 G N 2.367 111.375 108.800 0.346 0.000 2.580 149 G HA2 0.164 4.124 3.960 0.001 0.000 0.278 149 G HA3 0.164 4.124 3.960 0.001 0.000 0.278 149 G C 0.604 175.669 174.900 0.274 0.000 1.212 149 G CA -0.529 44.751 45.100 0.299 0.000 0.939 149 G HN 0.737 nan 8.290 nan 0.000 0.513 150 E N -0.359 119.930 120.200 0.148 0.000 2.265 150 E HA -0.188 4.163 4.350 0.001 0.000 0.196 150 E C 2.124 178.658 176.600 -0.109 0.000 0.996 150 E CA 0.443 56.846 56.400 0.006 0.000 0.832 150 E CB 0.011 29.792 29.700 0.134 0.000 0.756 150 E HN 0.561 nan 8.360 nan 0.000 0.491 151 N N 1.248 119.933 118.700 -0.025 0.000 2.011 151 N HA -0.229 4.512 4.740 0.001 0.000 0.199 151 N C 1.508 176.881 175.510 -0.229 0.000 1.047 151 N CA 1.866 54.806 53.050 -0.185 0.000 0.863 151 N CB -0.116 38.163 38.487 -0.345 0.000 1.056 151 N HN 0.336 nan 8.380 nan 0.000 0.427 152 H N -0.240 118.867 119.070 0.061 0.000 2.529 152 H HA 0.256 4.812 4.556 0.001 0.000 0.277 152 H C 1.854 177.157 175.328 -0.041 0.000 0.999 152 H CA 0.832 56.938 56.048 0.096 0.000 1.256 152 H CB -0.176 29.801 29.762 0.358 0.000 1.402 152 H HN 0.396 nan 8.280 nan 0.000 0.566 153 A N 0.919 123.712 122.820 -0.045 0.000 1.930 153 A HA -0.004 4.316 4.320 0.001 0.000 0.215 153 A C 2.028 179.389 177.584 -0.372 0.000 1.176 153 A CA 0.876 52.753 52.037 -0.267 0.000 0.632 153 A CB -0.464 18.248 19.000 -0.480 0.000 0.819 153 A HN 0.367 nan 8.150 nan 0.000 0.445 154 I N -0.157 120.163 120.570 -0.417 0.000 3.176 154 I HA -0.160 4.011 4.170 0.001 0.000 0.275 154 I C 2.098 178.165 176.117 -0.083 0.000 1.298 154 I CA 0.304 61.451 61.300 -0.255 0.000 1.445 154 I CB -0.164 37.713 38.000 -0.205 0.000 1.075 154 I HN 0.294 nan 8.210 nan 0.000 0.482 155 M N 0.081 119.642 119.600 -0.064 0.000 2.191 155 M HA 0.046 4.526 4.480 0.001 0.000 0.262 155 M C 2.451 178.785 176.300 0.057 0.000 1.083 155 M CA 1.519 56.819 55.300 -0.000 0.000 1.154 155 M CB -1.669 30.932 32.600 0.002 0.000 1.344 155 M HN 0.247 nan 8.290 nan 0.000 0.431 156 G N -0.428 108.389 108.800 0.029 0.000 2.470 156 G HA2 -0.032 3.929 3.960 0.001 0.000 0.220 156 G HA3 -0.032 3.929 3.960 0.001 0.000 0.220 156 G C 1.581 176.624 174.900 0.239 0.000 1.121 156 G CA 0.644 45.806 45.100 0.103 0.000 0.766 156 G HN 0.329 nan 8.290 nan 0.000 0.553 157 V N 0.870 120.889 119.914 0.176 0.000 2.649 157 V HA 0.061 4.182 4.120 0.001 0.000 0.248 157 V C 3.123 179.408 176.094 0.319 0.000 1.054 157 V CA 1.551 64.002 62.300 0.251 0.000 1.073 157 V CB -0.168 31.791 31.823 0.227 0.000 0.699 157 V HN 0.423 nan 8.190 nan 0.000 0.463 158 A N -0.427 122.524 122.820 0.219 0.000 2.014 158 A HA -0.143 4.178 4.320 0.001 0.000 0.218 158 A C 2.016 179.745 177.584 0.240 0.000 1.163 158 A CA 1.445 53.594 52.037 0.188 0.000 0.652 158 A CB -0.526 18.533 19.000 0.098 0.000 0.808 158 A HN 0.547 nan 8.150 nan 0.000 0.449 159 F N 1.973 121.970 119.950 0.079 0.000 2.098 159 F HA -0.145 4.383 4.527 0.001 0.000 0.294 159 F C 2.631 178.421 175.800 -0.017 0.000 1.107 159 F CA 2.391 60.396 58.000 0.008 0.000 1.234 159 F CB -0.889 38.103 39.000 -0.014 0.000 1.002 159 F HN 0.280 nan 8.300 nan 0.000 0.472 160 T N -2.700 111.792 114.554 -0.102 0.000 2.849 160 T HA -0.297 4.054 4.350 0.001 0.000 0.270 160 T C 1.713 176.261 174.700 -0.254 0.000 1.066 160 T CA 1.578 63.540 62.100 -0.231 0.000 1.130 160 T CB -1.276 67.621 68.868 0.049 0.000 0.864 160 T HN 0.532 nan 8.240 nan 0.000 0.481 161 W N 0.591 121.803 121.300 -0.146 0.000 2.678 161 W HA 0.302 4.962 4.660 0.001 0.000 0.256 161 W C 2.294 178.723 176.519 -0.149 0.000 1.280 161 W CA -0.181 57.103 57.345 -0.102 0.000 1.345 161 W CB -0.018 29.426 29.460 -0.027 0.000 1.118 161 W HN 0.100 nan 8.180 nan 0.000 0.629 162 V N -0.294 119.594 119.914 -0.042 0.000 2.374 162 V HA -0.242 3.879 4.120 0.001 0.000 0.241 162 V C 2.246 178.185 176.094 -0.259 0.000 1.034 162 V CA 1.188 63.430 62.300 -0.097 0.000 1.037 162 V CB -0.662 31.102 31.823 -0.098 0.000 0.682 162 V HN -0.022 nan 8.190 nan 0.000 0.463 163 M N 0.518 119.745 119.600 -0.622 0.000 2.080 163 M HA -0.153 4.328 4.480 0.001 0.000 0.260 163 M C 2.442 178.449 176.300 -0.489 0.000 1.068 163 M CA 2.355 57.123 55.300 -0.886 0.000 1.109 163 M CB -1.672 29.510 32.600 -2.363 0.000 1.342 163 M HN 0.390 nan 8.290 nan 0.000 0.405 164 A N 0.245 122.845 122.820 -0.366 0.000 1.908 164 A HA -0.137 4.183 4.320 0.001 0.000 0.218 164 A C 2.247 179.703 177.584 -0.213 0.000 1.181 164 A CA 1.279 53.193 52.037 -0.205 0.000 0.627 164 A CB -0.700 18.110 19.000 -0.317 0.000 0.818 164 A HN 0.389 nan 8.150 nan 0.000 0.445 165 L N -0.915 120.230 121.223 -0.131 0.000 2.109 165 L HA -0.098 4.242 4.340 0.001 0.000 0.207 165 L C 2.996 179.900 176.870 0.056 0.000 1.086 165 L CA 1.760 56.611 54.840 0.017 0.000 0.760 165 L CB -1.594 40.525 42.059 0.100 0.000 0.910 165 L HN 0.466 nan 8.230 nan 0.000 0.437 166 A N -1.314 121.514 122.820 0.013 0.000 2.024 166 A HA -0.269 4.052 4.320 0.001 0.000 0.220 166 A C 2.524 180.225 177.584 0.194 0.000 1.164 166 A CA 1.853 53.983 52.037 0.155 0.000 0.643 166 A CB -0.861 18.258 19.000 0.199 0.000 0.806 166 A HN 0.563 nan 8.150 nan 0.000 0.451 167 C N -2.333 116.858 119.300 -0.181 0.000 2.535 167 C HA 0.560 5.020 4.460 0.001 0.000 0.310 167 C C 2.876 177.925 174.990 0.099 0.000 1.344 167 C CA 0.907 59.742 59.018 -0.304 0.000 1.831 167 C CB -0.553 26.597 27.740 -0.982 0.000 2.284 167 C HN 0.633 nan 8.230 nan 0.000 0.523 168 A N -0.140 122.713 122.820 0.056 0.000 2.095 168 A HA 0.508 4.829 4.320 0.001 0.000 0.212 168 A C 2.224 180.075 177.584 0.446 0.000 1.162 168 A CA 1.238 53.392 52.037 0.195 0.000 0.753 168 A CB -0.633 18.282 19.000 -0.142 0.000 0.840 168 A HN 0.672 nan 8.150 nan 0.000 0.468 169 A N 0.752 123.789 122.820 0.362 0.000 1.898 169 A HA 0.139 4.459 4.320 0.001 0.000 0.214 169 A C 0.097 177.776 177.584 0.158 0.000 1.183 169 A CA 1.315 53.523 52.037 0.284 0.000 0.622 169 A CB -1.407 17.715 19.000 0.203 0.000 0.824 169 A HN 0.381 nan 8.150 nan 0.000 0.444 170 P HA -0.170 nan 4.420 nan 0.000 0.217 170 P C -1.455 175.791 177.300 -0.090 0.000 1.162 170 P CA 2.069 65.269 63.100 0.168 0.000 0.901 170 P CB -0.943 31.027 31.700 0.450 0.000 0.793 171 P HA -0.096 nan 4.420 nan 0.000 0.226 171 P C 1.049 178.197 177.300 -0.253 0.000 1.146 171 P CA 1.132 63.892 63.100 -0.567 0.000 0.773 171 P CB -0.484 30.563 31.700 -1.089 0.000 0.772 172 L N -1.648 119.527 121.223 -0.079 0.000 2.529 172 L HA 0.037 4.377 4.340 0.001 0.000 0.223 172 L C 1.576 178.415 176.870 -0.052 0.000 1.113 172 L CA 0.469 55.283 54.840 -0.042 0.000 0.861 172 L CB -0.024 41.966 42.059 -0.116 0.000 1.012 172 L HN -0.049 nan 8.230 nan 0.000 0.461 173 V N -5.057 114.838 119.914 -0.032 0.000 3.346 173 V HA 0.615 4.736 4.120 0.001 0.000 0.309 173 V C 0.928 177.031 176.094 0.015 0.000 1.457 173 V CA 0.339 62.634 62.300 -0.007 0.000 1.069 173 V CB 0.394 32.224 31.823 0.011 0.000 0.944 173 V HN 0.280 nan 8.190 nan 0.000 0.449 174 G N -1.083 107.727 108.800 0.017 0.000 2.227 174 G HA2 -0.211 3.750 3.960 0.001 0.000 0.168 174 G HA3 -0.211 3.750 3.960 0.001 0.000 0.168 174 G C -0.598 174.384 174.900 0.136 0.000 1.006 174 G CA -0.081 45.049 45.100 0.050 0.000 0.684 174 G HN 0.730 nan 8.290 nan 0.000 0.489 175 W N 1.929 123.148 121.300 -0.135 0.000 2.391 175 W HA 0.694 5.355 4.660 0.001 0.000 0.312 175 W C 0.463 176.749 176.519 -0.388 0.000 1.003 175 W CA -0.295 56.969 57.345 -0.135 0.000 1.375 175 W CB 0.590 30.035 29.460 -0.026 0.000 1.253 175 W HN 0.969 nan 8.180 nan 0.000 0.416 176 S N 3.069 118.679 115.700 -0.151 0.000 3.697 176 S HA -0.163 4.308 4.470 0.001 0.000 0.638 176 S C -0.368 173.982 174.600 -0.416 0.000 2.176 176 S CA 1.433 59.384 58.200 -0.416 0.000 2.349 176 S CB -0.530 62.057 63.200 -1.022 0.000 0.329 176 S HN 1.087 nan 8.310 nan 0.000 1.794 177 R N -0.627 119.584 120.500 -0.481 0.000 2.741 177 R HA 0.576 4.916 4.340 0.001 0.000 0.276 177 R C -2.089 173.936 176.300 -0.460 0.000 1.028 177 R CA -1.057 54.793 56.100 -0.416 0.000 0.865 177 R CB -0.013 30.193 30.300 -0.156 0.000 1.268 177 R HN 0.477 nan 8.270 nan 0.000 0.475 178 Y N 0.997 121.254 120.300 -0.070 0.000 2.341 178 Y HA 0.580 5.131 4.550 0.001 0.000 0.340 178 Y C 0.281 176.198 175.900 0.027 0.000 0.997 178 Y CA -0.665 57.420 58.100 -0.025 0.000 1.149 178 Y CB 1.235 39.686 38.460 -0.015 0.000 1.171 178 Y HN 0.431 nan 8.280 nan 0.000 0.494 179 I N 6.439 127.126 120.570 0.195 0.000 2.647 179 I HA 0.496 4.666 4.170 0.001 0.000 0.295 179 I C -2.521 173.699 176.117 0.171 0.000 1.078 179 I CA -3.004 58.412 61.300 0.194 0.000 1.048 179 I CB 2.744 40.845 38.000 0.168 0.000 1.239 179 I HN 0.348 nan 8.210 nan 0.000 0.421 180 P HA 0.129 nan 4.420 nan 0.000 0.269 180 P C -1.540 175.863 177.300 0.171 0.000 1.215 180 P CA 0.149 63.337 63.100 0.147 0.000 0.780 180 P CB 0.554 32.304 31.700 0.082 0.000 0.898 181 E N 0.172 120.538 120.200 0.277 0.000 2.343 181 E HA 0.508 4.859 4.350 0.001 0.000 0.270 181 E C 0.544 177.311 176.600 0.278 0.000 0.895 181 E CA -0.887 55.691 56.400 0.297 0.000 0.767 181 E CB 1.616 31.595 29.700 0.465 0.000 1.248 181 E HN 0.639 nan 8.360 nan 0.000 0.440 182 G N 1.773 110.737 108.800 0.273 0.000 2.601 182 G HA2 -0.392 3.569 3.960 0.001 0.000 0.306 182 G HA3 -0.392 3.569 3.960 0.001 0.000 0.306 182 G C 0.724 175.679 174.900 0.092 0.000 1.172 182 G CA 0.632 45.853 45.100 0.201 0.000 0.966 182 G HN 0.555 nan 8.290 nan 0.000 0.542 183 M N 1.472 121.053 119.600 -0.033 0.000 2.618 183 M HA 0.148 4.628 4.480 0.001 0.000 0.240 183 M C 0.863 177.166 176.300 0.006 0.000 1.123 183 M CA 1.296 56.505 55.300 -0.151 0.000 1.060 183 M CB 0.055 32.294 32.600 -0.603 0.000 1.535 183 M HN 0.527 nan 8.290 nan 0.000 0.507 184 Q N -2.139 117.716 119.800 0.092 0.000 2.504 184 Q HA -0.203 4.138 4.340 0.001 0.000 0.274 184 Q C 0.469 176.597 176.000 0.213 0.000 1.103 184 Q CA 0.644 56.547 55.803 0.166 0.000 0.962 184 Q CB -2.946 25.830 28.738 0.063 0.000 1.322 184 Q HN 0.607 nan 8.270 nan 0.000 0.500 185 C N -0.108 119.312 119.300 0.200 0.000 3.070 185 C HA 0.234 4.694 4.460 0.001 0.000 0.280 185 C C 1.328 176.437 174.990 0.198 0.000 1.264 185 C CA 0.615 59.672 59.018 0.066 0.000 1.690 185 C CB 0.094 27.920 27.740 0.143 0.000 2.049 185 C HN 0.639 nan 8.230 nan 0.000 0.636 186 S N -1.250 114.731 115.700 0.469 0.000 2.634 186 S HA 0.737 5.207 4.470 0.001 0.000 0.296 186 S C -1.079 173.838 174.600 0.529 0.000 1.104 186 S CA -0.534 57.913 58.200 0.413 0.000 0.920 186 S CB 1.328 64.611 63.200 0.139 0.000 1.111 186 S HN 0.261 nan 8.310 nan 0.000 0.493 187 c N 0.894 119.714 118.600 0.368 0.000 2.498 187 c HA 0.965 5.536 4.570 0.001 0.000 0.316 187 c C 0.855 175.120 174.090 0.292 0.000 1.209 187 c CA 0.042 56.517 56.329 0.243 0.000 1.518 187 c CB 0.874 43.378 42.510 -0.010 0.000 2.147 187 c HN 1.222 nan 8.230 nan 0.000 0.483 188 G N 2.362 111.386 108.800 0.373 0.000 3.176 188 G HA2 0.666 4.626 3.960 0.001 0.000 0.272 188 G HA3 0.666 4.626 3.960 0.001 0.000 0.272 188 G C -0.697 174.362 174.900 0.265 0.000 1.349 188 G CA -0.460 44.901 45.100 0.436 0.000 0.953 188 G HN 0.537 nan 8.290 nan 0.000 0.559 189 I N 0.575 121.152 120.570 0.011 0.000 3.004 189 I HA 0.154 4.325 4.170 0.001 0.000 0.287 189 I C -0.198 175.490 176.117 -0.713 0.000 1.144 189 I CA -0.326 60.723 61.300 -0.418 0.000 1.353 189 I CB 1.229 39.022 38.000 -0.345 0.000 1.417 189 I HN 0.310 nan 8.210 nan 0.000 0.602 190 D N 2.999 123.096 120.400 -0.504 0.000 2.365 190 D HA 0.142 4.783 4.640 0.001 0.000 0.237 190 D C 0.021 176.144 176.300 -0.295 0.000 1.190 190 D CA 0.023 53.864 54.000 -0.265 0.000 0.867 190 D CB 0.406 41.165 40.800 -0.069 0.000 1.050 190 D HN 0.266 nan 8.370 nan 0.000 0.491 191 Y N 2.319 122.659 120.300 0.066 0.000 2.483 191 Y HA 0.080 4.631 4.550 0.001 0.000 0.258 191 Y C 1.444 177.322 175.900 -0.036 0.000 1.083 191 Y CA -0.279 57.826 58.100 0.008 0.000 1.283 191 Y CB -0.508 37.819 38.460 -0.221 0.000 1.178 191 Y HN 0.368 nan 8.280 nan 0.000 0.515 192 Y N 1.352 121.770 120.300 0.197 0.000 2.163 192 Y HA -0.093 4.458 4.550 0.001 0.000 0.288 192 Y C 1.481 177.272 175.900 -0.181 0.000 1.136 192 Y CA 1.058 59.140 58.100 -0.030 0.000 1.147 192 Y CB -0.678 37.732 38.460 -0.083 0.000 0.987 192 Y HN -0.014 nan 8.280 nan 0.000 0.509 193 T N -3.340 111.269 114.554 0.092 0.000 2.912 193 T HA 0.355 4.706 4.350 0.001 0.000 0.288 193 T C -2.346 172.432 174.700 0.130 0.000 1.030 193 T CA -2.321 59.814 62.100 0.058 0.000 1.020 193 T CB 2.309 71.218 68.868 0.068 0.000 1.056 193 T HN -0.255 nan 8.240 nan 0.000 0.480 194 P HA 0.029 nan 4.420 nan 0.000 0.224 194 P C 0.379 177.799 177.300 0.200 0.000 1.157 194 P CA 0.373 63.559 63.100 0.143 0.000 0.799 194 P CB -0.319 31.430 31.700 0.081 0.000 0.809 195 H N 0.616 119.727 119.070 0.069 0.000 1.931 195 H HA -0.182 4.374 4.556 0.001 0.000 0.301 195 H C 0.531 175.902 175.328 0.071 0.000 0.787 195 H CA 0.019 56.104 56.048 0.061 0.000 1.003 195 H CB -0.301 29.496 29.762 0.058 0.000 1.514 195 H HN 0.319 nan 8.280 nan 0.000 0.265 196 E N 2.882 123.073 120.200 -0.015 0.000 2.204 196 E HA -0.203 4.148 4.350 0.001 0.000 0.195 196 E C 1.904 178.431 176.600 -0.120 0.000 0.990 196 E CA 0.895 57.278 56.400 -0.028 0.000 0.821 196 E CB 0.024 29.710 29.700 -0.023 0.000 0.750 196 E HN 0.707 nan 8.360 nan 0.000 0.477 197 E N 0.076 120.063 120.200 -0.355 0.000 2.331 197 E HA -0.195 4.156 4.350 0.001 0.000 0.199 197 E C 1.535 178.011 176.600 -0.208 0.000 1.008 197 E CA 1.336 57.497 56.400 -0.398 0.000 0.843 197 E CB 0.170 29.408 29.700 -0.770 0.000 0.761 197 E HN 0.146 nan 8.360 nan 0.000 0.507 198 T N -2.137 112.367 114.554 -0.082 0.000 3.080 198 T HA 0.077 4.428 4.350 0.001 0.000 0.280 198 T C -0.502 174.321 174.700 0.205 0.000 0.926 198 T CA 0.451 62.607 62.100 0.094 0.000 0.883 198 T CB -0.116 68.864 68.868 0.188 0.000 1.194 198 T HN 0.356 nan 8.240 nan 0.000 0.541 199 N N 2.155 120.967 118.700 0.187 0.000 2.780 199 N HA -0.135 4.606 4.740 0.001 0.000 0.247 199 N C 0.183 175.927 175.510 0.390 0.000 1.076 199 N CA 0.542 53.765 53.050 0.288 0.000 0.688 199 N CB -1.208 37.468 38.487 0.315 0.000 0.957 199 N HN 0.382 nan 8.380 nan 0.000 0.551 200 N N 0.787 119.651 118.700 0.275 0.000 2.188 200 N HA -0.133 4.608 4.740 0.001 0.000 0.184 200 N C 1.326 177.017 175.510 0.301 0.000 1.018 200 N CA 0.944 54.125 53.050 0.219 0.000 0.858 200 N CB -0.014 38.568 38.487 0.158 0.000 0.989 200 N HN 0.481 nan 8.380 nan 0.000 0.426 201 E N 1.152 121.567 120.200 0.359 0.000 2.097 201 E HA -0.112 4.239 4.350 0.001 0.000 0.196 201 E C 1.971 178.823 176.600 0.420 0.000 1.000 201 E CA 1.077 57.757 56.400 0.468 0.000 0.804 201 E CB -0.157 29.756 29.700 0.354 0.000 0.740 201 E HN 0.408 nan 8.360 nan 0.000 0.454 202 S N 0.977 116.937 115.700 0.433 0.000 2.345 202 S HA -0.129 4.341 4.470 0.001 0.000 0.220 202 S C 1.854 176.772 174.600 0.531 0.000 1.031 202 S CA 0.883 59.384 58.200 0.502 0.000 0.996 202 S CB -0.717 62.836 63.200 0.587 0.000 0.882 202 S HN 0.243 nan 8.310 nan 0.000 0.445 203 F N 3.095 123.217 119.950 0.288 0.000 2.065 203 F HA -0.186 4.342 4.527 0.001 0.000 0.298 203 F C 2.268 177.991 175.800 -0.129 0.000 1.112 203 F CA 1.315 59.066 58.000 -0.415 0.000 1.212 203 F CB -0.649 37.703 39.000 -1.080 0.000 0.975 203 F HN -0.034 nan 8.300 nan 0.000 0.476 204 V N 1.013 120.955 119.914 0.048 0.000 2.546 204 V HA -0.338 3.783 4.120 0.001 0.000 0.254 204 V C 2.198 178.276 176.094 -0.026 0.000 1.076 204 V CA 2.172 64.411 62.300 -0.102 0.000 1.087 204 V CB -0.722 30.799 31.823 -0.502 0.000 0.674 204 V HN 0.437 nan 8.190 nan 0.000 0.470 205 I N -1.555 119.053 120.570 0.064 0.000 2.494 205 I HA -0.122 4.048 4.170 0.001 0.000 0.250 205 I C 2.410 178.610 176.117 0.139 0.000 1.112 205 I CA 1.106 62.521 61.300 0.191 0.000 1.438 205 I CB -0.567 37.581 38.000 0.246 0.000 1.111 205 I HN 0.349 nan 8.210 nan 0.000 0.431 206 Y N 2.034 122.308 120.300 -0.043 0.000 2.193 206 Y HA -0.314 4.236 4.550 0.001 0.000 0.285 206 Y C 2.473 178.240 175.900 -0.222 0.000 1.166 206 Y CA 1.874 59.909 58.100 -0.108 0.000 1.181 206 Y CB -0.251 38.099 38.460 -0.184 0.000 0.976 206 Y HN 0.111 nan 8.280 nan 0.000 0.520 207 M N -1.748 117.479 119.600 -0.622 0.000 2.248 207 M HA -0.084 4.396 4.480 0.001 0.000 0.265 207 M C 1.508 177.627 176.300 -0.302 0.000 1.079 207 M CA 1.552 56.475 55.300 -0.628 0.000 1.150 207 M CB -0.358 31.818 32.600 -0.707 0.000 1.366 207 M HN 0.264 nan 8.290 nan 0.000 0.433 208 F N 0.116 120.002 119.950 -0.108 0.000 2.365 208 F HA -0.102 4.426 4.527 0.001 0.000 0.300 208 F C 1.927 177.796 175.800 0.114 0.000 1.090 208 F CA 0.878 58.921 58.000 0.073 0.000 1.408 208 F CB -0.291 38.782 39.000 0.122 0.000 1.060 208 F HN -0.018 nan 8.300 nan 0.000 0.534 209 V N -2.015 117.992 119.914 0.154 0.000 2.602 209 V HA -0.082 4.039 4.120 0.001 0.000 0.235 209 V C 2.058 178.121 176.094 -0.050 0.000 1.087 209 V CA 0.826 63.169 62.300 0.072 0.000 1.117 209 V CB -0.447 31.423 31.823 0.079 0.000 0.820 209 V HN -0.069 nan 8.190 nan 0.000 0.490 210 V N 0.308 120.099 119.914 -0.206 0.000 2.626 210 V HA -0.137 3.983 4.120 0.001 0.000 0.252 210 V C 1.342 177.126 176.094 -0.517 0.000 1.067 210 V CA 1.545 63.605 62.300 -0.400 0.000 1.081 210 V CB -0.773 30.636 31.823 -0.690 0.000 0.686 210 V HN 0.654 nan 8.190 nan 0.000 0.468 211 H N -2.721 116.280 119.070 -0.115 0.000 2.587 211 H HA 0.324 4.881 4.556 0.001 0.000 0.245 211 H C 0.402 175.656 175.328 -0.124 0.000 1.238 211 H CA -0.043 55.932 56.048 -0.122 0.000 0.963 211 H CB 0.907 30.560 29.762 -0.182 0.000 1.904 211 H HN 0.451 nan 8.280 nan 0.000 0.584 212 F N -0.409 119.417 119.950 -0.206 0.000 1.721 212 F HA 0.096 4.624 4.527 0.001 0.000 0.252 212 F C 0.866 176.628 175.800 -0.064 0.000 1.228 212 F CA -0.032 57.888 58.000 -0.133 0.000 1.311 212 F CB -0.406 38.568 39.000 -0.043 0.000 1.923 212 F HN -0.022 nan 8.300 nan 0.000 0.231 213 I N 1.483 121.951 120.570 -0.171 0.000 2.133 213 I HA -0.234 3.936 4.170 0.001 0.000 0.238 213 I C 2.183 178.194 176.117 -0.177 0.000 1.074 213 I CA 2.057 63.184 61.300 -0.288 0.000 1.342 213 I CB -0.428 37.506 38.000 -0.109 0.000 1.053 213 I HN 0.214 nan 8.210 nan 0.000 0.404 214 I N 0.807 121.319 120.570 -0.097 0.000 2.099 214 I HA -0.221 3.950 4.170 0.001 0.000 0.239 214 I C -0.460 175.612 176.117 -0.075 0.000 1.066 214 I CA 1.839 63.109 61.300 -0.050 0.000 1.324 214 I CB -1.584 36.422 38.000 0.010 0.000 1.037 214 I HN 0.142 nan 8.210 nan 0.000 0.401 215 P HA -0.166 nan 4.420 nan 0.000 0.219 215 P C 1.745 178.897 177.300 -0.246 0.000 1.146 215 P CA 1.179 64.099 63.100 -0.301 0.000 0.808 215 P CB 0.069 31.285 31.700 -0.807 0.000 0.779 216 L N -1.763 119.327 121.223 -0.222 0.000 2.179 216 L HA -0.057 4.284 4.340 0.001 0.000 0.208 216 L C 2.119 179.049 176.870 0.101 0.000 1.096 216 L CA 1.487 56.243 54.840 -0.141 0.000 0.779 216 L CB -1.165 40.802 42.059 -0.154 0.000 0.922 216 L HN 0.002 nan 8.230 nan 0.000 0.443 217 I N -1.093 119.518 120.570 0.069 0.000 2.286 217 I HA -0.189 3.981 4.170 0.001 0.000 0.245 217 I C 2.493 178.710 176.117 0.166 0.000 1.104 217 I CA 0.762 62.150 61.300 0.146 0.000 1.397 217 I CB -0.416 37.609 38.000 0.042 0.000 1.072 217 I HN -0.100 nan 8.210 nan 0.000 0.417 218 V N 0.785 120.744 119.914 0.075 0.000 2.233 218 V HA -0.314 3.807 4.120 0.001 0.000 0.247 218 V C 2.337 178.481 176.094 0.083 0.000 1.050 218 V CA 2.193 64.542 62.300 0.083 0.000 1.010 218 V CB -0.500 31.353 31.823 0.051 0.000 0.637 218 V HN 0.334 nan 8.190 nan 0.000 0.444 219 I N -1.444 119.109 120.570 -0.028 0.000 2.567 219 I HA -0.222 3.948 4.170 0.001 0.000 0.257 219 I C 2.162 178.227 176.117 -0.086 0.000 1.184 219 I CA 1.494 62.720 61.300 -0.123 0.000 1.451 219 I CB -0.290 37.523 38.000 -0.313 0.000 1.089 219 I HN 0.247 nan 8.210 nan 0.000 0.441 220 F N -0.273 119.724 119.950 0.078 0.000 2.262 220 F HA -0.060 4.468 4.527 0.001 0.000 0.292 220 F C 2.156 178.060 175.800 0.175 0.000 1.081 220 F CA 0.915 58.997 58.000 0.137 0.000 1.355 220 F CB -0.727 38.329 39.000 0.093 0.000 1.069 220 F HN -0.058 nan 8.300 nan 0.000 0.506 221 F N -0.072 120.015 119.950 0.228 0.000 2.113 221 F HA -0.206 4.322 4.527 0.001 0.000 0.297 221 F C 2.691 178.528 175.800 0.062 0.000 1.103 221 F CA 1.542 59.606 58.000 0.106 0.000 1.248 221 F CB -0.898 38.126 39.000 0.040 0.000 0.999 221 F HN 0.099 nan 8.300 nan 0.000 0.475 222 C N 0.510 119.839 119.300 0.048 0.000 2.396 222 C HA -0.293 4.167 4.460 0.001 0.000 0.277 222 C C 2.731 177.684 174.990 -0.060 0.000 1.231 222 C CA 1.605 60.546 59.018 -0.129 0.000 1.775 222 C CB -2.000 25.712 27.740 -0.047 0.000 2.036 222 C HN 0.690 nan 8.230 nan 0.000 0.484 223 Y N 1.902 122.158 120.300 -0.073 0.000 2.352 223 Y HA 0.138 4.688 4.550 0.001 0.000 0.292 223 Y C 2.267 178.139 175.900 -0.047 0.000 1.136 223 Y CA 1.419 59.511 58.100 -0.014 0.000 1.227 223 Y CB -1.014 37.470 38.460 0.040 0.000 0.991 223 Y HN 0.290 nan 8.280 nan 0.000 0.545 224 G N -0.095 108.470 108.800 -0.392 0.000 2.471 224 G HA2 -0.174 3.786 3.960 0.001 0.000 0.219 224 G HA3 -0.174 3.786 3.960 0.001 0.000 0.219 224 G C 1.339 176.011 174.900 -0.380 0.000 1.125 224 G CA 0.675 45.484 45.100 -0.484 0.000 0.775 224 G HN 0.391 nan 8.290 nan 0.000 0.548 225 Q N -0.412 119.199 119.800 -0.314 0.000 2.163 225 Q HA 0.138 4.478 4.340 0.001 0.000 0.198 225 Q C 1.444 177.470 176.000 0.043 0.000 0.954 225 Q CA 0.300 56.056 55.803 -0.078 0.000 0.851 225 Q CB -0.323 28.479 28.738 0.107 0.000 0.928 225 Q HN 0.395 nan 8.270 nan 0.000 0.459 226 L N 1.309 122.565 121.223 0.056 0.000 2.922 226 L HA 0.056 4.397 4.340 0.001 0.000 0.244 226 L C 1.085 177.959 176.870 0.006 0.000 1.324 226 L CA 0.310 55.206 54.840 0.092 0.000 1.172 226 L CB 0.208 42.392 42.059 0.209 0.000 1.545 226 L HN -0.068 nan 8.230 nan 0.000 0.438 227 V N -1.181 118.693 119.914 -0.066 0.000 3.528 227 V HA 0.083 4.204 4.120 0.001 0.000 0.294 227 V C 0.961 177.097 176.094 0.069 0.000 1.404 227 V CA 0.272 62.514 62.300 -0.097 0.000 1.065 227 V CB 0.342 32.011 31.823 -0.256 0.000 0.904 227 V HN 0.511 nan 8.190 nan 0.000 0.435 228 F N 0.089 120.009 119.950 -0.050 0.000 2.522 228 F HA 0.183 4.710 4.527 0.001 0.000 0.275 228 F C 2.001 177.793 175.800 -0.013 0.000 0.890 228 F CA 1.752 59.734 58.000 -0.029 0.000 1.157 228 F CB -0.200 38.781 39.000 -0.031 0.000 1.117 228 F HN 0.066 nan 8.300 nan 0.000 0.787 229 T N 1.187 115.513 114.554 -0.379 0.000 2.452 229 T HA -0.212 4.138 4.350 0.001 0.000 0.251 229 T C 0.832 175.353 174.700 -0.300 0.000 1.232 229 T CA 1.878 63.703 62.100 -0.460 0.000 1.226 229 T CB -1.060 67.694 68.868 -0.189 0.000 0.864 229 T HN 0.071 nan 8.240 nan 0.000 0.399 230 V N 3.360 123.197 119.914 -0.128 0.000 2.322 230 V HA 0.280 4.400 4.120 0.001 0.000 0.258 230 V C 0.901 176.986 176.094 -0.016 0.000 1.074 230 V CA -0.586 61.676 62.300 -0.063 0.000 0.909 230 V CB 0.117 31.935 31.823 -0.009 0.000 1.090 230 V HN 0.399 nan 8.190 nan 0.000 0.486 231 K N 3.659 124.038 120.400 -0.035 0.000 2.101 231 K HA -0.108 4.213 4.320 0.001 0.000 0.226 231 K C 1.310 177.950 176.600 0.067 0.000 0.919 231 K CA 2.291 58.587 56.287 0.016 0.000 1.062 231 K CB 0.043 32.548 32.500 0.007 0.000 0.698 231 K HN 0.817 nan 8.250 nan 0.000 0.597 232 E N -2.038 118.199 120.200 0.061 0.000 2.461 232 E HA 0.097 4.447 4.350 0.001 0.000 0.185 232 E C -0.210 176.424 176.600 0.056 0.000 0.942 232 E CA 0.194 56.644 56.400 0.083 0.000 1.434 232 E CB 0.681 30.448 29.700 0.111 0.000 1.899 232 E HN 0.375 nan 8.360 nan 0.000 0.862 233 A N 1.500 124.344 122.820 0.040 0.000 2.790 233 A HA 0.830 5.150 4.320 0.001 0.000 0.225 233 A C 0.365 177.965 177.584 0.026 0.000 1.904 233 A CA 0.581 52.636 52.037 0.031 0.000 0.878 233 A CB 0.113 19.128 19.000 0.024 0.000 1.774 233 A HN 0.418 nan 8.150 nan 0.000 0.714 234 A N -4.020 118.813 122.820 0.020 0.000 2.479 234 A HA 0.713 5.034 4.320 0.001 0.000 0.297 234 A C -0.575 177.018 177.584 0.015 0.000 0.967 234 A CA 0.282 52.329 52.037 0.018 0.000 0.606 234 A CB -0.640 18.373 19.000 0.022 0.000 1.382 234 A HN 2.652 nan 8.150 nan 0.000 0.457 242 T N -2.348 112.199 114.554 -0.012 0.000 3.107 242 T HA 0.157 4.508 4.350 0.001 0.000 0.249 242 T C 1.078 175.773 174.700 -0.009 0.000 1.096 242 T CA 1.850 63.944 62.100 -0.010 0.000 1.012 242 T CB -0.121 68.743 68.868 -0.007 0.000 0.977 242 T HN 0.962 nan 8.240 nan 0.000 0.527 243 T N 1.751 116.299 114.554 -0.010 0.000 3.317 243 T HA 0.057 4.408 4.350 0.001 0.000 0.250 243 T C 1.598 176.292 174.700 -0.011 0.000 1.106 243 T CA 0.359 62.454 62.100 -0.009 0.000 0.986 243 T CB -0.393 68.469 68.868 -0.011 0.000 1.010 243 T HN 0.565 nan 8.240 nan 0.000 0.560 244 Q N 0.243 120.034 119.800 -0.014 0.000 2.392 244 Q HA 0.134 4.474 4.340 0.001 0.000 0.219 244 Q C 1.732 177.724 176.000 -0.013 0.000 0.895 244 Q CA 0.705 56.496 55.803 -0.019 0.000 0.929 244 Q CB -0.113 28.608 28.738 -0.029 0.000 1.077 244 Q HN 0.319 nan 8.270 nan 0.000 0.532 245 K N 0.391 120.787 120.400 -0.008 0.000 2.487 245 K HA 0.233 4.553 4.320 0.001 0.000 0.192 245 K C 1.273 177.876 176.600 0.005 0.000 1.027 245 K CA 0.718 57.004 56.287 -0.002 0.000 1.054 245 K CB 0.023 32.521 32.500 -0.002 0.000 0.824 245 K HN 0.278 nan 8.250 nan 0.000 0.510 246 A N 0.108 122.932 122.820 0.007 0.000 1.881 246 A HA 0.088 4.409 4.320 0.001 0.000 0.210 246 A C 1.686 179.283 177.584 0.022 0.000 1.239 246 A CA 0.560 52.607 52.037 0.016 0.000 0.629 246 A CB -0.312 18.697 19.000 0.015 0.000 0.906 246 A HN 0.258 nan 8.150 nan 0.000 0.460 247 E N -0.225 119.985 120.200 0.018 0.000 2.347 247 E HA -0.030 4.320 4.350 0.001 0.000 0.196 247 E C 1.582 178.195 176.600 0.022 0.000 1.008 247 E CA 0.814 57.228 56.400 0.025 0.000 0.852 247 E CB -0.038 29.672 29.700 0.017 0.000 0.783 247 E HN 0.498 nan 8.360 nan 0.000 0.505 248 K N -0.025 120.383 120.400 0.012 0.000 2.444 248 K HA 0.027 4.347 4.320 0.001 0.000 0.193 248 K C 1.507 178.119 176.600 0.019 0.000 1.024 248 K CA 0.460 56.752 56.287 0.010 0.000 1.077 248 K CB 0.409 32.907 32.500 -0.004 0.000 0.833 248 K HN -0.039 nan 8.250 nan 0.000 0.517 249 E N -0.799 119.416 120.200 0.025 0.000 2.391 249 E HA 0.010 4.361 4.350 0.001 0.000 0.206 249 E C 1.345 177.968 176.600 0.039 0.000 0.851 249 E CA 0.380 56.798 56.400 0.030 0.000 1.059 249 E CB 0.479 30.195 29.700 0.027 0.000 1.065 249 E HN 0.027 nan 8.360 nan 0.000 0.512 250 V N 1.450 121.391 119.914 0.044 0.000 2.490 250 V HA -0.192 3.929 4.120 0.001 0.000 0.250 250 V C 2.254 178.374 176.094 0.043 0.000 1.061 250 V CA 2.150 64.482 62.300 0.053 0.000 1.064 250 V CB -0.619 31.240 31.823 0.059 0.000 0.670 250 V HN 0.260 nan 8.190 nan 0.000 0.461 251 T N -0.596 113.982 114.554 0.040 0.000 2.777 251 T HA -0.194 4.157 4.350 0.001 0.000 0.266 251 T C 2.017 176.731 174.700 0.025 0.000 1.040 251 T CA 1.364 63.487 62.100 0.038 0.000 1.141 251 T CB -0.238 68.661 68.868 0.051 0.000 0.868 251 T HN 0.356 nan 8.240 nan 0.000 0.444 252 R N 0.251 120.768 120.500 0.028 0.000 2.285 252 R HA 0.148 4.489 4.340 0.001 0.000 0.213 252 R C 2.275 178.586 176.300 0.018 0.000 1.068 252 R CA 0.657 56.769 56.100 0.021 0.000 1.004 252 R CB -0.170 30.147 30.300 0.028 0.000 0.873 252 R HN 0.392 nan 8.270 nan 0.000 0.467 253 M N -0.629 118.987 119.600 0.027 0.000 2.299 253 M HA -0.054 4.427 4.480 0.001 0.000 0.264 253 M C 1.506 177.814 176.300 0.014 0.000 1.095 253 M CA 1.102 56.423 55.300 0.035 0.000 1.165 253 M CB 0.389 33.023 32.600 0.057 0.000 1.349 253 M HN 0.018 nan 8.290 nan 0.000 0.446 254 V N 1.022 120.935 119.914 -0.000 0.000 3.026 254 V HA -0.241 3.880 4.120 0.001 0.000 0.265 254 V C 2.013 178.075 176.094 -0.053 0.000 1.121 254 V CA 1.305 63.590 62.300 -0.025 0.000 1.142 254 V CB -0.751 31.060 31.823 -0.019 0.000 0.730 254 V HN 0.498 nan 8.190 nan 0.000 0.503 255 I N -1.120 119.416 120.570 -0.057 0.000 2.731 255 I HA -0.022 4.148 4.170 0.001 0.000 0.260 255 I C 1.968 178.047 176.117 -0.063 0.000 1.138 255 I CA 0.518 61.750 61.300 -0.114 0.000 1.461 255 I CB -0.008 37.904 38.000 -0.146 0.000 1.128 255 I HN 0.174 nan 8.210 nan 0.000 0.438 256 I N 0.904 121.466 120.570 -0.012 0.000 2.830 256 I HA -0.164 4.007 4.170 0.001 0.000 0.263 256 I C 2.333 178.485 176.117 0.058 0.000 1.230 256 I CA 1.454 62.766 61.300 0.021 0.000 1.480 256 I CB -0.637 37.386 38.000 0.038 0.000 1.095 256 I HN 0.292 nan 8.210 nan 0.000 0.455 257 M N -0.508 119.128 119.600 0.060 0.000 2.349 257 M HA -0.079 4.401 4.480 0.001 0.000 0.266 257 M C 2.159 178.545 176.300 0.143 0.000 1.076 257 M CA 1.073 56.450 55.300 0.127 0.000 1.126 257 M CB -0.197 32.437 32.600 0.055 0.000 1.392 257 M HN -0.006 nan 8.290 nan 0.000 0.440 258 V N 0.167 120.102 119.914 0.035 0.000 2.649 258 V HA -0.148 3.972 4.120 0.001 0.000 0.248 258 V C 2.310 178.452 176.094 0.081 0.000 1.054 258 V CA 0.881 63.186 62.300 0.008 0.000 1.073 258 V CB -0.439 31.286 31.823 -0.162 0.000 0.699 258 V HN 0.342 nan 8.190 nan 0.000 0.463 259 I N 1.184 121.784 120.570 0.050 0.000 2.226 259 I HA -0.183 3.987 4.170 0.001 0.000 0.245 259 I C 2.722 178.875 176.117 0.060 0.000 1.100 259 I CA 1.948 63.284 61.300 0.060 0.000 1.374 259 I CB -1.623 36.395 38.000 0.031 0.000 1.057 259 I HN 0.306 nan 8.210 nan 0.000 0.413 260 A N 0.553 123.395 122.820 0.037 0.000 1.902 260 A HA -0.251 4.070 4.320 0.001 0.000 0.217 260 A C 2.318 179.856 177.584 -0.076 0.000 1.181 260 A CA 1.280 53.230 52.037 -0.145 0.000 0.623 260 A CB -1.117 17.739 19.000 -0.240 0.000 0.818 260 A HN 0.359 nan 8.150 nan 0.000 0.443 261 F N 0.685 120.702 119.950 0.112 0.000 2.126 261 F HA -0.196 4.332 4.527 0.001 0.000 0.299 261 F C 1.914 177.875 175.800 0.269 0.000 1.096 261 F CA 1.849 60.023 58.000 0.289 0.000 1.255 261 F CB -0.260 38.878 39.000 0.230 0.000 0.997 261 F HN 0.161 nan 8.300 nan 0.000 0.479 262 L N -0.043 121.350 121.223 0.283 0.000 1.961 262 L HA -0.258 4.082 4.340 0.001 0.000 0.210 262 L C 2.507 179.432 176.870 0.092 0.000 1.072 262 L CA 1.650 56.628 54.840 0.230 0.000 0.749 262 L CB -0.904 41.303 42.059 0.248 0.000 0.889 262 L HN 0.111 nan 8.230 nan 0.000 0.432 263 I N -0.807 119.790 120.570 0.046 0.000 2.290 263 I HA -0.441 3.730 4.170 0.001 0.000 0.253 263 I C 2.690 178.828 176.117 0.036 0.000 1.112 263 I CA 1.332 62.658 61.300 0.043 0.000 1.377 263 I CB -0.419 37.589 38.000 0.013 0.000 1.060 263 I HN 0.493 nan 8.210 nan 0.000 0.428 264 C N -0.548 118.606 119.300 -0.244 0.000 2.505 264 C HA -0.107 4.354 4.460 0.001 0.000 0.279 264 C C 2.303 176.843 174.990 -0.749 0.000 1.316 264 C CA 0.280 58.884 59.018 -0.690 0.000 1.720 264 C CB -0.910 26.234 27.740 -0.994 0.000 2.050 264 C HN 0.655 nan 8.230 nan 0.000 0.493 265 W N -1.191 119.938 121.300 -0.285 0.000 3.058 265 W HA 0.279 4.940 4.660 0.001 0.000 0.306 265 W C 1.846 178.353 176.519 -0.020 0.000 1.188 265 W CA -0.448 56.775 57.345 -0.204 0.000 1.651 265 W CB -0.308 28.866 29.460 -0.476 0.000 1.051 265 W HN 0.049 nan 8.180 nan 0.000 0.592 266 L N 2.063 123.418 121.223 0.220 0.000 2.017 266 L HA -0.095 4.246 4.340 0.001 0.000 0.208 266 L C -0.084 176.878 176.870 0.155 0.000 1.073 266 L CA 1.932 56.912 54.840 0.233 0.000 0.745 266 L CB -2.055 40.134 42.059 0.216 0.000 0.894 266 L HN -0.203 nan 8.230 nan 0.000 0.432 267 P HA -0.239 nan 4.420 nan 0.000 0.218 267 P C 1.467 178.807 177.300 0.067 0.000 1.149 267 P CA 1.533 64.678 63.100 0.075 0.000 0.817 267 P CB -0.119 31.629 31.700 0.080 0.000 0.785 268 Y N 1.544 121.843 120.300 -0.002 0.000 2.153 268 Y HA 0.077 4.627 4.550 0.001 0.000 0.289 268 Y C 2.708 178.599 175.900 -0.015 0.000 1.119 268 Y CA 1.640 59.733 58.100 -0.010 0.000 1.116 268 Y CB -1.240 37.253 38.460 0.055 0.000 1.004 268 Y HN -0.079 nan 8.280 nan 0.000 0.501 269 A N 0.506 123.306 122.820 -0.033 0.000 1.958 269 A HA -0.214 4.106 4.320 0.001 0.000 0.221 269 A C 2.442 179.995 177.584 -0.051 0.000 1.178 269 A CA 2.154 54.086 52.037 -0.174 0.000 0.642 269 A CB -1.808 17.014 19.000 -0.297 0.000 0.816 269 A HN 0.669 nan 8.150 nan 0.000 0.453 270 G N -0.732 108.065 108.800 -0.005 0.000 2.433 270 G HA2 -0.108 3.853 3.960 0.001 0.000 0.216 270 G HA3 -0.108 3.853 3.960 0.001 0.000 0.216 270 G C 1.512 176.400 174.900 -0.020 0.000 1.186 270 G CA 1.261 46.384 45.100 0.039 0.000 0.779 270 G HN 0.361 nan 8.290 nan 0.000 0.543 271 V N 1.697 121.503 119.914 -0.180 0.000 2.407 271 V HA -0.140 3.981 4.120 0.001 0.000 0.248 271 V C 3.314 179.211 176.094 -0.329 0.000 1.055 271 V CA 1.986 64.085 62.300 -0.334 0.000 1.049 271 V CB -0.876 30.582 31.823 -0.607 0.000 0.662 271 V HN 0.487 nan 8.190 nan 0.000 0.455 272 A N -0.563 121.956 122.820 -0.501 0.000 1.902 272 A HA -0.222 4.099 4.320 0.001 0.000 0.217 272 A C 2.105 179.430 177.584 -0.432 0.000 1.181 272 A CA 1.912 53.480 52.037 -0.782 0.000 0.623 272 A CB -0.675 17.624 19.000 -1.168 0.000 0.818 272 A HN 0.513 nan 8.150 nan 0.000 0.443 273 F N -1.100 118.698 119.950 -0.253 0.000 2.234 273 F HA -0.096 4.431 4.527 0.001 0.000 0.299 273 F C 2.030 177.778 175.800 -0.087 0.000 1.087 273 F CA 1.410 59.231 58.000 -0.297 0.000 1.340 273 F CB -0.415 38.269 39.000 -0.526 0.000 1.031 273 F HN 0.408 nan 8.300 nan 0.000 0.500 274 Y N 0.663 120.907 120.300 -0.093 0.000 2.070 274 Y HA -0.284 4.267 4.550 0.001 0.000 0.280 274 Y C 2.264 178.111 175.900 -0.088 0.000 1.148 274 Y CA 2.063 60.113 58.100 -0.084 0.000 1.125 274 Y CB -0.544 37.885 38.460 -0.052 0.000 0.975 274 Y HN -0.021 nan 8.280 nan 0.000 0.492 275 I N -0.038 120.531 120.570 -0.002 0.000 2.113 275 I HA -0.356 3.815 4.170 0.001 0.000 0.242 275 I C 2.416 178.476 176.117 -0.094 0.000 1.064 275 I CA 1.770 63.009 61.300 -0.102 0.000 1.320 275 I CB -1.828 35.987 38.000 -0.308 0.000 1.028 275 I HN 0.338 nan 8.210 nan 0.000 0.406 276 F N 2.276 122.049 119.950 -0.294 0.000 2.120 276 F HA -0.296 4.232 4.527 0.001 0.000 0.300 276 F C 2.757 178.377 175.800 -0.300 0.000 1.095 276 F CA 2.353 60.204 58.000 -0.249 0.000 1.249 276 F CB -0.694 38.123 39.000 -0.305 0.000 0.995 276 F HN 0.234 nan 8.300 nan 0.000 0.480 277 T N -3.022 111.271 114.554 -0.435 0.000 2.942 277 T HA -0.123 4.228 4.350 0.001 0.000 0.265 277 T C 0.741 175.188 174.700 -0.422 0.000 1.062 277 T CA 1.345 63.163 62.100 -0.470 0.000 1.139 277 T CB -0.605 68.043 68.868 -0.367 0.000 0.883 277 T HN 0.320 nan 8.240 nan 0.000 0.468 278 H N 1.860 120.649 119.070 -0.468 0.000 2.476 278 H HA 0.467 5.023 4.556 0.001 0.000 0.256 278 H C -0.303 174.984 175.328 -0.068 0.000 1.321 278 H CA -0.830 55.029 56.048 -0.315 0.000 1.056 278 H CB -0.449 29.004 29.762 -0.514 0.000 1.643 278 H HN 0.477 nan 8.280 nan 0.000 0.541 279 Q N 0.001 119.787 119.800 -0.023 0.000 2.361 279 Q HA 0.296 4.637 4.340 0.001 0.000 0.276 279 Q C 1.098 177.150 176.000 0.087 0.000 1.022 279 Q CA 0.818 56.654 55.803 0.054 0.000 0.898 279 Q CB 0.728 29.423 28.738 -0.071 0.000 1.246 279 Q HN 0.771 nan 8.270 nan 0.000 0.410 280 G N 1.201 110.082 108.800 0.134 0.000 2.162 280 G HA2 -0.338 3.622 3.960 0.001 0.000 0.260 280 G HA3 -0.338 3.622 3.960 0.001 0.000 0.260 280 G C 0.340 175.292 174.900 0.087 0.000 0.976 280 G CA 0.404 45.578 45.100 0.123 0.000 0.655 280 G HN 0.760 nan 8.290 nan 0.000 0.533 281 S N -0.934 114.846 115.700 0.134 0.000 2.632 281 S HA 0.542 5.013 4.470 0.001 0.000 0.267 281 S C -0.073 174.468 174.600 -0.098 0.000 1.193 281 S CA 0.278 58.543 58.200 0.108 0.000 1.003 281 S CB 1.549 64.925 63.200 0.293 0.000 1.073 281 S HN 0.214 nan 8.310 nan 0.000 0.553 282 D N 0.777 121.155 120.400 -0.037 0.000 2.485 282 D HA 0.478 5.119 4.640 0.001 0.000 0.229 282 D C -1.057 175.185 176.300 -0.097 0.000 1.101 282 D CA -0.604 53.309 54.000 -0.145 0.000 0.906 282 D CB -0.573 40.187 40.800 -0.068 0.000 1.019 282 D HN 0.437 nan 8.370 nan 0.000 0.516 283 F N 0.147 120.110 119.950 0.021 0.000 2.598 283 F HA 0.894 5.421 4.527 0.001 0.000 0.327 283 F C 0.619 176.447 175.800 0.048 0.000 1.057 283 F CA -1.378 56.549 58.000 -0.122 0.000 0.957 283 F CB 0.900 39.752 39.000 -0.246 0.000 1.278 283 F HN 0.096 nan 8.300 nan 0.000 0.484 284 G N -0.377 108.595 108.800 0.287 0.000 2.552 284 G HA2 0.548 4.509 3.960 0.001 0.000 0.324 284 G HA3 0.548 4.509 3.960 0.001 0.000 0.324 284 G C -2.214 172.916 174.900 0.383 0.000 1.217 284 G CA -1.945 43.321 45.100 0.277 0.000 0.989 284 G HN 0.463 nan 8.290 nan 0.000 0.490 285 P HA -0.089 nan 4.420 nan 0.000 0.217 285 P C 1.731 179.135 177.300 0.174 0.000 1.150 285 P CA 0.747 63.978 63.100 0.219 0.000 0.832 285 P CB 0.244 32.004 31.700 0.099 0.000 0.787 286 I N -1.426 119.223 120.570 0.132 0.000 2.614 286 I HA -0.171 4.000 4.170 0.001 0.000 0.258 286 I C 2.348 178.570 176.117 0.175 0.000 1.189 286 I CA 0.628 61.972 61.300 0.075 0.000 1.462 286 I CB -1.734 36.287 38.000 0.035 0.000 1.092 286 I HN -0.134 nan 8.210 nan 0.000 0.442 287 F N 2.074 122.076 119.950 0.086 0.000 2.032 287 F HA -0.316 4.211 4.527 0.001 0.000 0.297 287 F C 2.494 178.332 175.800 0.062 0.000 1.125 287 F CA 2.345 60.389 58.000 0.072 0.000 1.202 287 F CB -0.477 38.605 39.000 0.136 0.000 0.958 287 F HN 0.093 nan 8.300 nan 0.000 0.491 288 M N -0.643 118.995 119.600 0.064 0.000 2.502 288 M HA 0.071 4.552 4.480 0.001 0.000 0.243 288 M C 1.601 177.981 176.300 0.135 0.000 1.130 288 M CA 1.027 56.322 55.300 -0.007 0.000 1.055 288 M CB -0.606 32.074 32.600 0.134 0.000 1.457 288 M HN 0.049 nan 8.290 nan 0.000 0.488 289 T N 0.799 115.422 114.554 0.114 0.000 2.867 289 T HA -0.037 4.314 4.350 0.001 0.000 0.268 289 T C 1.685 176.437 174.700 0.086 0.000 1.057 289 T CA 1.378 63.532 62.100 0.091 0.000 1.136 289 T CB -0.141 68.664 68.868 -0.106 0.000 0.874 289 T HN 0.300 nan 8.240 nan 0.000 0.466 290 I N 1.856 122.438 120.570 0.020 0.000 2.133 290 I HA -0.052 4.119 4.170 0.001 0.000 0.238 290 I C -0.416 175.759 176.117 0.097 0.000 1.074 290 I CA 1.240 62.542 61.300 0.004 0.000 1.342 290 I CB -2.590 35.377 38.000 -0.055 0.000 1.053 290 I HN 0.186 nan 8.210 nan 0.000 0.404 291 P HA -0.040 nan 4.420 nan 0.000 0.223 291 P C 1.455 178.856 177.300 0.169 0.000 1.151 291 P CA 1.449 64.653 63.100 0.172 0.000 0.787 291 P CB 0.209 31.982 31.700 0.122 0.000 0.788 292 A N -0.390 122.551 122.820 0.202 0.000 1.854 292 A HA -0.073 4.248 4.320 0.001 0.000 0.214 292 A C 1.996 179.549 177.584 -0.051 0.000 1.192 292 A CA 1.018 53.086 52.037 0.052 0.000 0.611 292 A CB -1.599 17.549 19.000 0.247 0.000 0.832 292 A HN 0.026 nan 8.150 nan 0.000 0.442 293 F N -1.368 118.559 119.950 -0.037 0.000 2.259 293 F HA -0.001 4.526 4.527 0.001 0.000 0.298 293 F C 1.891 177.727 175.800 0.059 0.000 1.088 293 F CA 1.042 59.045 58.000 0.006 0.000 1.358 293 F CB -0.400 38.612 39.000 0.020 0.000 1.040 293 F HN 0.384 nan 8.300 nan 0.000 0.505 294 F N 0.735 120.701 119.950 0.027 0.000 2.234 294 F HA -0.007 4.520 4.527 0.001 0.000 0.299 294 F C 2.143 177.836 175.800 -0.179 0.000 1.087 294 F CA 1.027 59.000 58.000 -0.045 0.000 1.340 294 F CB -0.736 38.199 39.000 -0.108 0.000 1.031 294 F HN -0.107 nan 8.300 nan 0.000 0.500 295 A N 0.479 122.904 122.820 -0.658 0.000 2.067 295 A HA -0.128 4.193 4.320 0.001 0.000 0.219 295 A C 2.075 179.201 177.584 -0.763 0.000 1.158 295 A CA 1.071 52.426 52.037 -1.137 0.000 0.661 295 A CB -0.735 17.392 19.000 -1.456 0.000 0.801 295 A HN 0.472 nan 8.150 nan 0.000 0.452 296 K N 0.215 120.366 120.400 -0.415 0.000 2.574 296 K HA -0.057 4.263 4.320 0.001 0.000 0.193 296 K C 1.303 177.912 176.600 0.015 0.000 1.035 296 K CA 1.257 57.441 56.287 -0.172 0.000 0.982 296 K CB -0.290 31.911 32.500 -0.498 0.000 0.795 296 K HN 0.702 nan 8.250 nan 0.000 0.491 297 T N -2.073 112.397 114.554 -0.140 0.000 3.148 297 T HA -0.038 4.312 4.350 0.001 0.000 0.253 297 T C 1.735 176.485 174.700 0.083 0.000 1.134 297 T CA 0.564 62.652 62.100 -0.019 0.000 1.051 297 T CB -0.031 68.803 68.868 -0.056 0.000 0.959 297 T HN 0.118 nan 8.240 nan 0.000 0.525 298 S N 1.113 116.830 115.700 0.028 0.000 2.555 298 S HA 0.270 4.740 4.470 0.001 0.000 0.230 298 S C 1.884 176.480 174.600 -0.008 0.000 0.978 298 S CA 0.198 58.493 58.200 0.159 0.000 0.934 298 S CB -0.439 62.901 63.200 0.233 0.000 0.766 298 S HN 0.645 nan 8.310 nan 0.000 0.533 299 A N 0.274 123.096 122.820 0.004 0.000 2.337 299 A HA 0.631 4.951 4.320 0.001 0.000 0.227 299 A C 1.475 178.989 177.584 -0.117 0.000 1.259 299 A CA 0.379 52.348 52.037 -0.113 0.000 0.870 299 A CB -0.060 18.759 19.000 -0.302 0.000 0.927 299 A HN 0.877 nan 8.150 nan 0.000 0.497 300 V N -1.933 117.934 119.914 -0.078 0.000 3.188 300 V HA 0.039 4.160 4.120 0.001 0.000 0.258 300 V C 1.397 177.484 176.094 -0.012 0.000 1.702 300 V CA 0.875 63.148 62.300 -0.046 0.000 1.020 300 V CB -0.848 30.976 31.823 0.001 0.000 0.884 300 V HN 0.620 nan 8.190 nan 0.000 0.399 301 Y N 0.945 121.241 120.300 -0.007 0.000 2.373 301 Y HA 0.135 4.686 4.550 0.001 0.000 0.293 301 Y C 1.774 177.684 175.900 0.017 0.000 1.129 301 Y CA 1.957 60.060 58.100 0.006 0.000 1.226 301 Y CB -1.214 37.244 38.460 -0.003 0.000 1.000 301 Y HN 0.360 nan 8.280 nan 0.000 0.549 302 N N 1.631 120.032 118.700 -0.498 0.000 2.069 302 N HA -0.112 4.628 4.740 0.001 0.000 0.191 302 N C -1.044 174.407 175.510 -0.098 0.000 1.031 302 N CA 2.309 55.175 53.050 -0.307 0.000 0.852 302 N CB -1.051 37.207 38.487 -0.381 0.000 1.018 302 N HN 0.310 nan 8.380 nan 0.000 0.423 303 P HA -0.054 nan 4.420 nan 0.000 0.221 303 P C 1.077 178.437 177.300 0.100 0.000 1.150 303 P CA 0.676 63.800 63.100 0.039 0.000 0.800 303 P CB 0.201 31.915 31.700 0.023 0.000 0.787 304 V N -0.212 119.752 119.914 0.082 0.000 2.307 304 V HA -0.212 3.909 4.120 0.001 0.000 0.245 304 V C 2.309 178.473 176.094 0.117 0.000 1.045 304 V CA 1.555 63.915 62.300 0.099 0.000 1.024 304 V CB -1.018 30.869 31.823 0.107 0.000 0.651 304 V HN 0.067 nan 8.190 nan 0.000 0.449 305 I N -1.014 119.638 120.570 0.138 0.000 2.286 305 I HA -0.272 3.898 4.170 0.001 0.000 0.248 305 I C 2.473 178.685 176.117 0.158 0.000 1.115 305 I CA 1.881 63.264 61.300 0.138 0.000 1.392 305 I CB -0.526 37.565 38.000 0.151 0.000 1.065 305 I HN 0.343 nan 8.210 nan 0.000 0.418 306 Y N 1.982 122.264 120.300 -0.030 0.000 2.089 306 Y HA -0.196 4.354 4.550 0.001 0.000 0.282 306 Y C 2.390 178.282 175.900 -0.013 0.000 1.139 306 Y CA 1.368 59.418 58.100 -0.084 0.000 1.123 306 Y CB -0.561 37.763 38.460 -0.226 0.000 0.980 306 Y HN 0.024 nan 8.280 nan 0.000 0.493 307 I N -0.073 120.540 120.570 0.072 0.000 2.850 307 I HA -0.285 3.886 4.170 0.001 0.000 0.266 307 I C 1.447 177.584 176.117 0.033 0.000 1.257 307 I CA 0.780 62.102 61.300 0.036 0.000 1.465 307 I CB -0.279 37.769 38.000 0.080 0.000 1.091 307 I HN 0.276 nan 8.210 nan 0.000 0.467 308 M N -1.082 118.550 119.600 0.054 0.000 2.491 308 M HA 0.176 4.657 4.480 0.001 0.000 0.259 308 M C 1.735 178.061 176.300 0.044 0.000 1.163 308 M CA 0.946 56.272 55.300 0.044 0.000 1.109 308 M CB -0.123 32.508 32.600 0.052 0.000 1.353 308 M HN 0.210 nan 8.290 nan 0.000 0.500 309 M N -0.970 118.667 119.600 0.062 0.000 2.313 309 M HA 0.188 4.669 4.480 0.001 0.000 0.273 309 M C 0.266 176.604 176.300 0.062 0.000 1.049 309 M CA 0.143 55.480 55.300 0.063 0.000 1.004 309 M CB 0.578 33.225 32.600 0.079 0.000 1.461 309 M HN 0.120 nan 8.290 nan 0.000 0.514 310 N N 1.686 120.412 118.700 0.044 0.000 2.626 310 N HA 0.132 4.872 4.740 0.001 0.000 0.242 310 N C 0.332 175.837 175.510 -0.008 0.000 1.005 310 N CA 0.057 53.123 53.050 0.027 0.000 0.905 310 N CB 1.321 39.806 38.487 -0.003 0.000 1.128 310 N HN 0.136 nan 8.380 nan 0.000 0.512 311 K N 1.953 122.353 120.400 0.000 0.000 2.063 311 K HA -0.230 4.091 4.320 0.001 0.000 0.208 311 K C 1.837 178.415 176.600 -0.038 0.000 1.048 311 K CA 1.558 57.834 56.287 -0.018 0.000 0.928 311 K CB 0.180 32.674 32.500 -0.010 0.000 0.713 311 K HN 0.555 nan 8.250 nan 0.000 0.442 312 Q N -0.357 119.429 119.800 -0.023 0.000 2.002 312 Q HA -0.240 4.101 4.340 0.001 0.000 0.204 312 Q C 1.992 177.935 176.000 -0.095 0.000 0.988 312 Q CA 2.071 57.849 55.803 -0.042 0.000 0.843 312 Q CB -0.307 28.431 28.738 -0.001 0.000 0.908 312 Q HN 0.382 nan 8.270 nan 0.000 0.420 313 F N 1.042 120.838 119.950 -0.256 0.000 2.134 313 F HA -0.149 4.378 4.527 0.001 0.000 0.299 313 F C 2.583 178.184 175.800 -0.332 0.000 1.097 313 F CA 1.866 59.637 58.000 -0.382 0.000 1.264 313 F CB -0.208 38.339 39.000 -0.756 0.000 1.001 313 F HN 0.053 nan 8.300 nan 0.000 0.479 314 R N 0.476 120.905 120.500 -0.118 0.000 2.113 314 R HA -0.254 4.087 4.340 0.001 0.000 0.244 314 R C 1.869 178.046 176.300 -0.205 0.000 1.142 314 R CA 2.484 58.507 56.100 -0.127 0.000 0.953 314 R CB -0.615 29.647 30.300 -0.062 0.000 0.860 314 R HN 0.448 nan 8.270 nan 0.000 0.438 315 N N -0.917 117.663 118.700 -0.199 0.000 2.270 315 N HA -0.122 4.619 4.740 0.001 0.000 0.181 315 N C 1.734 177.067 175.510 -0.295 0.000 1.016 315 N CA 1.008 53.944 53.050 -0.190 0.000 0.870 315 N CB -0.104 38.302 38.487 -0.135 0.000 0.979 315 N HN 0.208 nan 8.380 nan 0.000 0.431 316 C N 0.729 119.744 119.300 -0.476 0.000 2.432 316 C HA 0.025 4.486 4.460 0.001 0.000 0.280 316 C C 2.643 177.208 174.990 -0.708 0.000 1.353 316 C CA 0.462 59.005 59.018 -0.793 0.000 1.766 316 C CB -0.847 26.252 27.740 -1.068 0.000 1.924 316 C HN 0.516 nan 8.230 nan 0.000 0.509 317 M N -0.003 119.214 119.600 -0.639 0.000 2.156 317 M HA -0.081 4.399 4.480 0.001 0.000 0.264 317 M C 1.940 178.102 176.300 -0.230 0.000 1.067 317 M CA 1.953 56.986 55.300 -0.445 0.000 1.131 317 M CB -0.141 32.233 32.600 -0.376 0.000 1.368 317 M HN 0.208 nan 8.290 nan 0.000 0.416 318 V N 0.261 120.057 119.914 -0.197 0.000 2.427 318 V HA -0.209 3.912 4.120 0.001 0.000 0.248 318 V C 2.276 178.317 176.094 -0.089 0.000 1.051 318 V CA 2.183 64.412 62.300 -0.119 0.000 1.048 318 V CB -1.374 30.389 31.823 -0.099 0.000 0.666 318 V HN 0.538 nan 8.190 nan 0.000 0.456 319 T N -0.129 114.367 114.554 -0.095 0.000 2.788 319 T HA -0.165 4.185 4.350 0.001 0.000 0.268 319 T C 1.957 176.680 174.700 0.037 0.000 1.044 319 T CA 2.086 64.176 62.100 -0.017 0.000 1.139 319 T CB -0.279 68.599 68.868 0.017 0.000 0.867 319 T HN 0.577 nan 8.240 nan 0.000 0.454 320 T N 1.921 116.509 114.554 0.056 0.000 2.896 320 T HA 0.183 4.534 4.350 0.001 0.000 0.263 320 T C 1.945 176.622 174.700 -0.037 0.000 1.050 320 T CA 0.537 62.674 62.100 0.062 0.000 1.140 320 T CB -0.232 68.696 68.868 0.101 0.000 0.877 320 T HN 0.237 nan 8.240 nan 0.000 0.457 321 L N 0.463 121.645 121.223 -0.069 0.000 2.141 321 L HA -0.025 4.316 4.340 0.001 0.000 0.209 321 L C 1.784 178.619 176.870 -0.057 0.000 1.094 321 L CA 0.733 55.525 54.840 -0.081 0.000 0.763 321 L CB -0.285 41.723 42.059 -0.085 0.000 0.908 321 L HN 0.346 nan 8.230 nan 0.000 0.437 322 C N -1.811 117.463 119.300 -0.043 0.000 2.693 322 C HA 0.185 4.646 4.460 0.001 0.000 0.286 322 C C 1.945 176.920 174.990 -0.024 0.000 1.277 322 C CA -0.642 58.357 59.018 -0.033 0.000 1.705 322 C CB -1.438 26.284 27.740 -0.030 0.000 1.879 322 C HN 0.790 nan 8.230 nan 0.000 0.607 323 C N 0.339 119.624 119.300 -0.024 0.000 5.884 323 C HA -0.269 4.191 4.460 0.001 0.000 0.328 323 C C 2.379 177.362 174.990 -0.011 0.000 2.432 323 C CA 1.482 60.490 59.018 -0.017 0.000 2.196 323 C CB -1.844 25.885 27.740 -0.018 0.000 3.235 323 C HN 0.724 nan 8.230 nan 0.000 0.261 324 G N -0.754 108.039 108.800 -0.011 0.000 2.764 324 G HA2 0.511 4.472 3.960 0.001 0.000 0.218 324 G HA3 0.511 4.472 3.960 0.001 0.000 0.218 324 G C 0.268 175.165 174.900 -0.005 0.000 1.304 324 G CA 1.432 46.527 45.100 -0.009 0.000 0.847 324 G HN 0.705 nan 8.290 nan 0.000 0.610 325 K N -2.613 117.780 120.400 -0.011 0.000 3.576 325 K HA 0.109 4.430 4.320 0.001 0.000 0.461 325 K C -1.363 175.225 176.600 -0.020 0.000 0.855 325 K CA -0.298 55.981 56.287 -0.013 0.000 0.746 325 K CB -0.120 32.374 32.500 -0.009 0.000 1.444 325 K HN 0.124 nan 8.250 nan 0.000 0.568 326 N N 1.223 119.910 118.700 -0.020 0.000 2.729 326 N HA -0.068 4.673 4.740 0.001 0.000 0.259 326 N C -2.493 173.000 175.510 -0.027 0.000 1.119 326 N CA 0.661 53.699 53.050 -0.021 0.000 0.679 326 N CB -0.201 38.276 38.487 -0.017 0.000 0.892 326 N HN 0.389 nan 8.380 nan 0.000 0.558 327 P HA 0.116 nan 4.420 nan 0.000 0.228 327 P C 0.945 178.225 177.300 -0.035 0.000 1.764 327 P CA -0.361 62.714 63.100 -0.042 0.000 0.929 327 P CB -0.333 31.332 31.700 -0.057 0.000 1.675 328 L N -1.741 119.466 121.223 -0.026 0.000 4.754 328 L HA -0.216 4.124 4.340 0.001 0.000 0.570 328 L C 0.871 177.729 176.870 -0.020 0.000 0.866 328 L CA 0.994 55.821 54.840 -0.021 0.000 0.846 328 L CB -2.943 39.105 42.059 -0.019 0.000 1.896 328 L HN 0.140 nan 8.230 nan 0.000 0.890 329 G N -0.291 108.495 108.800 -0.023 0.000 2.750 329 G HA2 0.213 4.173 3.960 0.001 0.000 0.250 329 G HA3 0.213 4.173 3.960 0.001 0.000 0.250 329 G C -0.039 174.853 174.900 -0.015 0.000 1.230 329 G CA 0.388 45.475 45.100 -0.021 0.000 0.883 329 G HN 0.488 nan 8.290 nan 0.000 0.573 335 T N 2.442 116.994 114.554 -0.003 0.000 2.750 335 T HA 0.530 4.881 4.350 0.001 0.000 0.351 335 T C 0.623 175.319 174.700 -0.007 0.000 1.082 335 T CA 0.601 62.700 62.100 -0.001 0.000 1.022 335 T CB 0.186 69.058 68.868 0.007 0.000 1.249 335 T HN 0.548 nan 8.240 nan 0.000 0.520 336 T N -3.369 111.185 114.554 0.000 0.000 2.693 336 T HA 0.724 5.075 4.350 0.001 0.000 0.278 336 T C -0.628 174.081 174.700 0.014 0.000 0.994 336 T CA -0.330 61.768 62.100 -0.002 0.000 1.033 336 T CB 1.343 70.214 68.868 0.006 0.000 1.342 336 T HN 1.675 nan 8.240 nan 0.000 0.538 337 V N -0.487 119.451 119.914 0.040 0.000 2.848 337 V HA 0.564 4.684 4.120 0.001 0.000 0.252 337 V C -1.293 175.014 176.094 0.356 0.000 1.760 337 V CA 0.371 62.735 62.300 0.108 0.000 0.901 337 V CB 1.108 32.973 31.823 0.070 0.000 1.324 337 V HN 1.551 nan 8.190 nan 0.000 0.464 338 S N 4.740 120.604 115.700 0.273 0.000 3.382 338 S HA 0.445 4.916 4.470 0.001 0.000 0.290 338 S C -0.104 174.384 174.600 -0.187 0.000 1.223 338 S CA -0.017 58.194 58.200 0.018 0.000 1.487 338 S CB 1.169 64.393 63.200 0.040 0.000 1.515 338 S HN 0.942 nan 8.310 nan 0.000 0.379 339 K N 0.122 120.393 120.400 -0.215 0.000 3.959 339 K HA 0.360 4.681 4.320 0.001 0.000 0.251 339 K C 1.293 177.847 176.600 -0.077 0.000 1.293 339 K CA 0.461 56.662 56.287 -0.143 0.000 1.563 339 K CB -0.358 32.040 32.500 -0.170 0.000 2.393 339 K HN 0.427 nan 8.250 nan 0.000 0.488 340 T N 1.656 116.170 114.554 -0.068 0.000 3.160 340 T HA -0.015 4.336 4.350 0.001 0.000 0.257 340 T C 0.457 175.139 174.700 -0.030 0.000 1.147 340 T CA 0.660 62.736 62.100 -0.041 0.000 1.064 340 T CB -0.120 68.727 68.868 -0.035 0.000 0.949 340 T HN 0.398 nan 8.240 nan 0.000 0.526 341 E N -0.176 120.005 120.200 -0.032 0.000 3.400 341 E HA 0.253 4.604 4.350 0.001 0.000 0.416 341 E C 0.354 176.949 176.600 -0.008 0.000 0.439 341 E CA -0.479 55.911 56.400 -0.016 0.000 2.569 341 E CB -0.395 29.299 29.700 -0.010 0.000 2.190 341 E HN -0.094 nan 8.360 nan 0.000 0.497 342 T N -0.036 114.520 114.554 0.002 0.000 3.579 342 T HA 0.194 4.545 4.350 0.001 0.000 0.328 342 T C -0.110 174.599 174.700 0.015 0.000 1.481 342 T CA -0.097 62.007 62.100 0.006 0.000 1.144 342 T CB -0.653 68.218 68.868 0.006 0.000 1.205 342 T HN 0.353 nan 8.240 nan 0.000 0.812 343 S N 3.027 118.733 115.700 0.010 0.000 2.602 343 S HA 0.156 4.627 4.470 0.001 0.000 0.240 343 S C 0.762 175.370 174.600 0.012 0.000 0.992 343 S CA -0.646 57.564 58.200 0.017 0.000 0.971 343 S CB 0.070 63.273 63.200 0.004 0.000 0.855 343 S HN 0.788 nan 8.310 nan 0.000 0.481 344 Q N 1.868 121.673 119.800 0.009 0.000 2.352 344 Q HA 0.261 4.602 4.340 0.001 0.000 0.260 344 Q C 0.562 176.569 176.000 0.011 0.000 0.976 344 Q CA -0.292 55.516 55.803 0.008 0.000 0.881 344 Q CB 0.453 29.194 28.738 0.005 0.000 1.235 344 Q HN 0.238 nan 8.270 nan 0.000 0.419 345 V N -1.458 118.463 119.914 0.011 0.000 3.133 345 V HA 0.630 4.751 4.120 0.001 0.000 0.305 345 V C 0.376 176.476 176.094 0.010 0.000 1.084 345 V CA 0.096 62.404 62.300 0.013 0.000 1.089 345 V CB 0.922 32.754 31.823 0.015 0.000 1.073 345 V HN 0.950 nan 8.190 nan 0.000 0.477 346 A N 1.850 124.676 122.820 0.010 0.000 2.573 346 A HA 0.579 4.899 4.320 0.001 0.000 0.269 346 A C -0.937 176.651 177.584 0.006 0.000 0.901 346 A CA -0.478 51.563 52.037 0.007 0.000 1.066 346 A CB -1.285 17.719 19.000 0.006 0.000 1.221 346 A HN 0.904 nan 8.150 nan 0.000 0.483 347 P HA 0.603 nan 4.420 nan 0.000 0.273 347 P C 0.546 177.846 177.300 0.001 0.000 1.372 347 P CA 0.792 63.895 63.100 0.004 0.000 0.736 347 P CB 0.266 31.971 31.700 0.007 0.000 1.539 348 A N 0.000 122.821 122.820 0.001 0.000 2.254 348 A HA 0.000 4.321 4.320 0.001 0.000 0.244 348 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 348 A CB 0.000 18.998 19.000 -0.004 0.000 0.831 348 A HN 0.000 nan 8.150 nan 0.000 0.486