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 1z52_1_B DATA FIRST_RESID 1 DATA SEQUENCE AEPVYPDQLR LFSLGQGVcG DKYRPVNREE AQSVKSNIVG MMGQWQISGL DATA SEQUENCE ANGWVIMGPG YNGEIKPGTA SNTWcYPTNP VTGEIPTLSA LDIPDGDEVD DATA SEQUENCE VQWRLVHDSA NFIKPTSYLA HYLGYAWVGG NHSQYVGEDM DVTRDGDGWV DATA SEQUENCE IRGNNDGGcD GYRcGDKTAI KVSNFAYNLD PDSFKHGDVT QSDRQLVKTV DATA SEQUENCE VGWAVNDSDT PQSGYDVTLR YDTATNWSKT NTYGLSEKVT TKNKFKWPLV DATA SEQUENCE GETELSIEIA ANQSWASQNG GSTTTSLSQS VRPTVPARSK IPVKIELYKA DATA SEQUENCE DISYPYEFKA DVSYDLTLSG FLRWGGNAWY THPDNRPNWN HTFVIGPYKD DATA SEQUENCE KASSIRYQWD KRYIPGEVKW WDLNWTIQQN GLSTMQNNLA RVLRPVRAGI DATA SEQUENCE TGDFSAESQF AGNIEIGAPV PLAXXXXXXX XXXXXXXXXX LRLEIPLDAQ DATA SEQUENCE ELSGLGFNNV SLSVTPA 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.615 177.584 0.052 0.000 1.274 1 A CA 0.000 52.143 52.037 0.176 0.000 0.836 1 A CB 0.000 19.055 19.000 0.092 0.000 0.831 2 E N 1.076 121.272 120.200 -0.007 0.000 2.257 2 E HA -0.177 4.172 4.350 -0.002 0.000 0.229 2 E C -1.184 175.312 176.600 -0.173 0.000 1.089 2 E CA 2.271 58.628 56.400 -0.072 0.000 0.947 2 E CB -1.398 28.265 29.700 -0.061 0.000 0.808 2 E HN 0.563 nan 8.360 nan 0.000 0.471 3 P HA -0.011 nan 4.420 nan 0.000 0.269 3 P C -0.701 176.179 177.300 -0.701 0.000 1.209 3 P CA 0.000 62.852 63.100 -0.414 0.000 0.776 3 P CB 1.286 32.770 31.700 -0.360 0.000 0.876 4 V N 4.170 123.741 119.914 -0.572 0.000 2.488 4 V HA 0.129 4.248 4.120 -0.002 0.000 0.277 4 V C -0.964 174.866 176.094 -0.439 0.000 1.046 4 V CA -0.386 61.539 62.300 -0.626 0.000 0.986 4 V CB -0.645 30.809 31.823 -0.616 0.000 0.989 4 V HN 0.285 nan 8.190 nan 0.000 0.475 5 Y N 8.228 128.614 120.300 0.144 0.000 2.504 5 Y HA 0.411 4.960 4.550 -0.002 0.000 0.339 5 Y C -1.367 174.641 175.900 0.180 0.000 0.974 5 Y CA -2.470 55.733 58.100 0.173 0.000 1.232 5 Y CB 0.938 39.520 38.460 0.203 0.000 1.108 5 Y HN 0.546 nan 8.280 nan 0.000 0.509 6 P HA -0.253 nan 4.420 nan 0.000 0.218 6 P C 0.913 178.251 177.300 0.062 0.000 1.154 6 P CA 2.067 65.193 63.100 0.043 0.000 0.872 6 P CB 0.253 31.948 31.700 -0.009 0.000 0.790 7 D N -1.506 118.958 120.400 0.106 0.000 2.332 7 D HA -0.099 4.539 4.640 -0.002 0.000 0.244 7 D C 1.196 177.552 176.300 0.095 0.000 1.136 7 D CA 0.575 54.620 54.000 0.075 0.000 0.884 7 D CB -0.690 40.141 40.800 0.053 0.000 0.906 7 D HN 0.293 nan 8.370 nan 0.000 0.520 8 Q N -0.449 119.442 119.800 0.151 0.000 2.164 8 Q HA 0.267 4.605 4.340 -0.002 0.000 0.226 8 Q C 0.381 176.472 176.000 0.151 0.000 0.813 8 Q CA -0.312 55.557 55.803 0.110 0.000 0.978 8 Q CB 1.251 30.017 28.738 0.047 0.000 1.149 8 Q HN 0.274 nan 8.270 nan 0.000 0.489 9 L N 1.313 122.657 121.223 0.203 0.000 2.461 9 L HA 0.190 4.529 4.340 -0.002 0.000 0.272 9 L C 0.099 177.127 176.870 0.263 0.000 1.197 9 L CA 0.394 55.385 54.840 0.251 0.000 0.836 9 L CB 0.371 42.416 42.059 -0.024 0.000 1.105 9 L HN -0.044 nan 8.230 nan 0.000 0.477 10 R N 1.636 122.329 120.500 0.322 0.000 2.604 10 R HA 0.528 4.867 4.340 -0.002 0.000 0.281 10 R C -1.596 174.717 176.300 0.022 0.000 1.020 10 R CA -0.709 55.426 56.100 0.058 0.000 0.899 10 R CB 1.637 31.726 30.300 -0.351 0.000 1.205 10 R HN 0.396 nan 8.270 nan 0.000 0.450 11 L N 3.975 125.087 121.223 -0.186 0.000 2.307 11 L HA 0.602 4.940 4.340 -0.002 0.000 0.282 11 L C -1.476 175.051 176.870 -0.572 0.000 1.051 11 L CA 0.178 54.789 54.840 -0.383 0.000 0.804 11 L CB 0.801 42.471 42.059 -0.648 0.000 1.197 11 L HN 0.538 nan 8.230 nan 0.000 0.431 12 F N 1.433 121.280 119.950 -0.170 0.000 2.546 12 F HA 0.434 4.960 4.527 -0.002 0.000 0.320 12 F C 0.480 176.209 175.800 -0.118 0.000 1.076 12 F CA -0.481 57.443 58.000 -0.127 0.000 0.928 12 F CB 2.210 41.155 39.000 -0.092 0.000 1.189 12 F HN 0.473 nan 8.300 nan 0.000 0.465 13 S N 1.826 117.587 115.700 0.102 0.000 2.383 13 S HA 0.367 4.836 4.470 -0.002 0.000 0.227 13 S C 0.057 174.691 174.600 0.058 0.000 1.261 13 S CA -0.376 57.843 58.200 0.033 0.000 1.262 13 S CB -0.509 62.687 63.200 -0.006 0.000 0.992 13 S HN 0.653 nan 8.310 nan 0.000 0.491 14 L N 1.394 122.664 121.223 0.079 0.000 2.667 14 L HA 0.487 4.826 4.340 -0.002 0.000 0.232 14 L C 1.238 178.118 176.870 0.017 0.000 1.138 14 L CA 0.242 55.107 54.840 0.041 0.000 0.921 14 L CB -0.195 41.873 42.059 0.016 0.000 1.180 14 L HN 0.807 nan 8.230 nan 0.000 0.487 15 G N -0.299 108.512 108.800 0.017 0.000 2.434 15 G HA2 -0.158 3.801 3.960 -0.002 0.000 0.671 15 G HA3 -0.158 3.801 3.960 -0.002 0.000 0.671 15 G C -0.956 173.952 174.900 0.012 0.000 1.280 15 G CA -0.863 44.243 45.100 0.009 0.000 0.975 15 G HN -0.089 nan 8.290 nan 0.000 0.510 16 Q N 0.805 120.611 119.800 0.010 0.000 2.255 16 Q HA 0.402 4.741 4.340 -0.002 0.000 0.280 16 Q C 1.558 177.573 176.000 0.026 0.000 1.068 16 Q CA 1.706 57.519 55.803 0.017 0.000 0.911 16 Q CB 0.264 29.008 28.738 0.010 0.000 1.157 16 Q HN 2.428 nan 8.270 nan 0.000 0.380 17 G N 2.836 111.662 108.800 0.043 0.000 2.233 17 G HA2 -0.256 3.703 3.960 -0.002 0.000 0.270 17 G HA3 -0.256 3.703 3.960 -0.002 0.000 0.270 17 G C 0.046 174.969 174.900 0.038 0.000 1.011 17 G CA 0.452 45.586 45.100 0.055 0.000 0.762 17 G HN 0.464 nan 8.290 nan 0.000 0.511 18 V N -0.196 119.731 119.914 0.021 0.000 2.472 18 V HA 0.628 4.747 4.120 -0.002 0.000 0.290 18 V C 0.724 176.778 176.094 -0.066 0.000 1.037 18 V CA -0.661 61.627 62.300 -0.020 0.000 0.908 18 V CB 1.644 33.451 31.823 -0.027 0.000 0.985 18 V HN 0.399 nan 8.190 nan 0.000 0.454 19 c N 2.784 121.286 118.600 -0.164 0.000 2.719 19 c HA 0.847 5.416 4.570 -0.002 0.000 0.327 19 c C 1.079 174.716 174.090 -0.754 0.000 1.238 19 c CA -0.595 55.473 56.329 -0.435 0.000 1.727 19 c CB 1.574 43.985 42.510 -0.165 0.000 2.256 19 c HN 1.058 nan 8.230 nan 0.000 0.489 20 G N 0.096 107.811 108.800 -1.808 0.000 2.588 20 G HA2 0.337 4.296 3.960 -0.002 0.000 0.278 20 G HA3 0.337 4.296 3.960 -0.002 0.000 0.278 20 G C -0.703 173.999 174.900 -0.331 0.000 1.307 20 G CA -0.033 44.398 45.100 -1.114 0.000 1.016 20 G HN 0.774 nan 8.290 nan 0.000 0.503 21 D N -0.296 120.060 120.400 -0.074 0.000 2.451 21 D HA 0.202 4.841 4.640 -0.002 0.000 0.254 21 D C 0.495 176.880 176.300 0.142 0.000 1.204 21 D CA 0.805 54.827 54.000 0.037 0.000 0.896 21 D CB 0.398 41.233 40.800 0.058 0.000 1.136 21 D HN 0.325 nan 8.370 nan 0.000 0.499 22 K N 1.199 121.633 120.400 0.056 0.000 3.200 22 K HA -0.201 4.118 4.320 -0.002 0.000 0.272 22 K C -1.632 174.865 176.600 -0.173 0.000 1.150 22 K CA 0.536 56.804 56.287 -0.032 0.000 0.801 22 K CB -1.710 30.749 32.500 -0.067 0.000 1.269 22 K HN 0.510 nan 8.250 nan 0.000 0.500 23 Y N -0.471 119.819 120.300 -0.017 0.000 2.562 23 Y HA 0.639 5.188 4.550 -0.002 0.000 0.345 23 Y C 0.298 176.210 175.900 0.020 0.000 1.045 23 Y CA -1.044 57.081 58.100 0.041 0.000 1.028 23 Y CB 1.527 40.061 38.460 0.124 0.000 1.297 23 Y HN 0.097 nan 8.280 nan 0.000 0.463 24 R N 1.316 121.955 120.500 0.232 0.000 2.808 24 R HA 0.647 4.986 4.340 -0.002 0.000 0.272 24 R C -3.658 172.770 176.300 0.214 0.000 0.995 24 R CA -2.379 53.817 56.100 0.160 0.000 0.917 24 R CB 1.626 31.990 30.300 0.107 0.000 1.217 24 R HN 0.293 nan 8.270 nan 0.000 0.471 25 P HA 0.061 nan 4.420 nan 0.000 0.268 25 P C -0.362 177.038 177.300 0.167 0.000 1.205 25 P CA -0.362 62.847 63.100 0.182 0.000 0.771 25 P CB 0.603 32.385 31.700 0.136 0.000 0.858 26 V N 3.610 123.639 119.914 0.192 0.000 2.614 26 V HA 0.101 4.220 4.120 -0.002 0.000 0.291 26 V C 0.905 177.030 176.094 0.052 0.000 1.049 26 V CA -0.148 62.214 62.300 0.103 0.000 1.038 26 V CB 0.221 32.106 31.823 0.103 0.000 0.980 26 V HN 0.664 nan 8.190 nan 0.000 0.481 27 N N 4.519 123.203 118.700 -0.026 0.000 2.447 27 N HA 0.317 5.056 4.740 -0.002 0.000 0.271 27 N C 0.800 176.227 175.510 -0.138 0.000 1.226 27 N CA -0.731 52.277 53.050 -0.070 0.000 0.980 27 N CB 0.629 39.059 38.487 -0.095 0.000 1.206 27 N HN 0.409 nan 8.380 nan 0.000 0.558 28 R N -0.265 120.078 120.500 -0.262 0.000 2.097 28 R HA -0.204 4.134 4.340 -0.002 0.000 0.236 28 R C 1.743 177.889 176.300 -0.257 0.000 1.135 28 R CA 1.879 57.767 56.100 -0.355 0.000 0.934 28 R CB -0.595 29.276 30.300 -0.715 0.000 0.846 28 R HN 0.793 nan 8.270 nan 0.000 0.431 29 E N 0.983 121.033 120.200 -0.249 0.000 2.070 29 E HA -0.253 4.096 4.350 -0.002 0.000 0.197 29 E C 1.861 178.358 176.600 -0.173 0.000 1.004 29 E CA 1.694 57.978 56.400 -0.194 0.000 0.805 29 E CB 0.093 29.690 29.700 -0.172 0.000 0.744 29 E HN 0.414 nan 8.360 nan 0.000 0.451 30 E N 0.011 120.103 120.200 -0.180 0.000 2.077 30 E HA -0.192 4.157 4.350 -0.002 0.000 0.193 30 E C 2.089 178.577 176.600 -0.187 0.000 0.989 30 E CA 0.859 57.137 56.400 -0.204 0.000 0.800 30 E CB -0.177 29.379 29.700 -0.240 0.000 0.746 30 E HN 0.332 nan 8.360 nan 0.000 0.452 31 A N 1.521 124.247 122.820 -0.157 0.000 1.883 31 A HA -0.253 4.066 4.320 -0.002 0.000 0.217 31 A C 2.186 179.698 177.584 -0.120 0.000 1.186 31 A CA 1.348 53.306 52.037 -0.131 0.000 0.624 31 A CB -0.428 18.525 19.000 -0.078 0.000 0.822 31 A HN 0.125 nan 8.150 nan 0.000 0.444 32 Q N -0.325 119.403 119.800 -0.120 0.000 2.084 32 Q HA -0.163 4.176 4.340 -0.002 0.000 0.202 32 Q C 2.497 178.436 176.000 -0.101 0.000 0.978 32 Q CA 1.696 57.439 55.803 -0.100 0.000 0.844 32 Q CB -0.582 28.091 28.738 -0.109 0.000 0.898 32 Q HN 0.719 nan 8.270 nan 0.000 0.426 33 S N 0.286 115.912 115.700 -0.123 0.000 2.402 33 S HA -0.128 4.341 4.470 -0.002 0.000 0.233 33 S C 1.454 175.986 174.600 -0.114 0.000 1.030 33 S CA 1.544 59.670 58.200 -0.124 0.000 1.003 33 S CB -0.016 63.091 63.200 -0.156 0.000 0.813 33 S HN 0.271 nan 8.310 nan 0.000 0.477 34 V N -1.966 117.876 119.914 -0.121 0.000 2.872 34 V HA 0.499 4.618 4.120 -0.002 0.000 0.367 34 V C 1.023 177.056 176.094 -0.102 0.000 1.343 34 V CA -0.344 61.892 62.300 -0.107 0.000 1.219 34 V CB -0.176 31.574 31.823 -0.122 0.000 1.308 34 V HN 0.260 nan 8.190 nan 0.000 0.610 35 K N 1.367 121.716 120.400 -0.085 0.000 2.015 35 K HA -0.240 4.079 4.320 -0.002 0.000 0.220 35 K C 2.211 178.777 176.600 -0.057 0.000 1.055 35 K CA 2.712 58.960 56.287 -0.066 0.000 0.951 35 K CB -0.365 32.110 32.500 -0.042 0.000 0.725 35 K HN 0.588 nan 8.250 nan 0.000 0.449 36 S N 0.912 116.584 115.700 -0.047 0.000 2.389 36 S HA -0.204 4.265 4.470 -0.002 0.000 0.231 36 S C 1.557 176.129 174.600 -0.047 0.000 1.052 36 S CA 2.116 60.293 58.200 -0.038 0.000 1.053 36 S CB -0.580 62.599 63.200 -0.035 0.000 0.886 36 S HN 0.423 nan 8.310 nan 0.000 0.456 37 N N 1.046 119.706 118.700 -0.066 0.000 2.171 37 N HA 0.090 4.829 4.740 -0.002 0.000 0.184 37 N C 1.632 177.067 175.510 -0.124 0.000 1.021 37 N CA 1.049 54.052 53.050 -0.078 0.000 0.854 37 N CB -0.306 38.134 38.487 -0.078 0.000 0.994 37 N HN 0.374 nan 8.380 nan 0.000 0.426 38 I N 0.010 120.470 120.570 -0.183 0.000 2.202 38 I HA -0.196 3.973 4.170 -0.002 0.000 0.242 38 I C 1.796 177.859 176.117 -0.091 0.000 1.091 38 I CA 0.774 61.891 61.300 -0.306 0.000 1.368 38 I CB -0.343 37.418 38.000 -0.398 0.000 1.058 38 I HN -0.026 nan 8.210 nan 0.000 0.410 39 V N 1.250 121.152 119.914 -0.020 0.000 2.332 39 V HA -0.235 3.884 4.120 -0.002 0.000 0.248 39 V C 2.515 178.635 176.094 0.044 0.000 1.055 39 V CA 2.161 64.491 62.300 0.050 0.000 1.038 39 V CB -1.483 30.359 31.823 0.031 0.000 0.651 39 V HN 0.607 nan 8.190 nan 0.000 0.450 40 G N -1.333 107.471 108.800 0.006 0.000 2.559 40 G HA2 -0.184 3.775 3.960 -0.002 0.000 0.216 40 G HA3 -0.184 3.775 3.960 -0.002 0.000 0.216 40 G C 1.344 176.263 174.900 0.032 0.000 1.126 40 G CA 0.357 45.461 45.100 0.007 0.000 0.778 40 G HN 0.490 nan 8.290 nan 0.000 0.543 41 M N -0.026 119.612 119.600 0.063 0.000 2.404 41 M HA 0.460 4.939 4.480 -0.002 0.000 0.271 41 M C 0.282 176.739 176.300 0.262 0.000 1.128 41 M CA 0.098 55.479 55.300 0.135 0.000 0.982 41 M CB 0.415 33.073 32.600 0.098 0.000 1.445 41 M HN 0.039 nan 8.290 nan 0.000 0.495 42 M N -1.028 118.700 119.600 0.213 0.000 2.664 42 M HA 0.536 5.015 4.480 -0.002 0.000 0.314 42 M C 0.534 176.893 176.300 0.099 0.000 1.200 42 M CA -0.870 54.558 55.300 0.214 0.000 0.916 42 M CB 1.615 34.380 32.600 0.274 0.000 1.717 42 M HN 0.091 nan 8.290 nan 0.000 0.470 43 G N 0.144 108.990 108.800 0.077 0.000 2.572 43 G HA2 0.193 4.152 3.960 -0.002 0.000 0.261 43 G HA3 0.193 4.152 3.960 -0.002 0.000 0.261 43 G C 0.336 175.223 174.900 -0.022 0.000 1.197 43 G CA -0.264 44.853 45.100 0.027 0.000 0.870 43 G HN 0.846 nan 8.290 nan 0.000 0.548 44 Q N 0.045 119.769 119.800 -0.126 0.000 2.028 44 Q HA -0.206 4.133 4.340 -0.002 0.000 0.213 44 Q C 1.072 176.767 176.000 -0.507 0.000 1.017 44 Q CA 2.481 58.044 55.803 -0.400 0.000 0.875 44 Q CB -0.264 28.176 28.738 -0.497 0.000 0.962 44 Q HN 0.707 nan 8.270 nan 0.000 0.413 45 W N 0.919 122.213 121.300 -0.010 0.000 2.764 45 W HA 0.382 5.041 4.660 -0.002 0.000 0.427 45 W C -0.109 176.563 176.519 0.255 0.000 0.896 45 W CA -0.921 56.453 57.345 0.047 0.000 2.307 45 W CB 0.142 29.578 29.460 -0.040 0.000 1.192 45 W HN 0.202 nan 8.180 nan 0.000 0.731 46 Q N 1.468 121.456 119.800 0.314 0.000 2.394 46 Q HA 0.428 4.767 4.340 -0.002 0.000 0.248 46 Q C -0.409 175.734 176.000 0.239 0.000 0.992 46 Q CA 0.426 56.363 55.803 0.223 0.000 0.888 46 Q CB 0.804 29.620 28.738 0.129 0.000 1.257 46 Q HN 0.256 nan 8.270 nan 0.000 0.462 47 I N 2.481 123.131 120.570 0.132 0.000 2.563 47 I HA 0.211 4.380 4.170 -0.002 0.000 0.285 47 I C -1.070 175.059 176.117 0.020 0.000 1.123 47 I CA -0.382 60.967 61.300 0.082 0.000 1.059 47 I CB 2.080 40.097 38.000 0.029 0.000 1.229 47 I HN 0.492 nan 8.210 nan 0.000 0.442 48 S N 2.896 118.610 115.700 0.024 0.000 2.621 48 S HA 0.750 5.218 4.470 -0.002 0.000 0.302 48 S C 0.172 174.805 174.600 0.055 0.000 1.093 48 S CA -0.736 57.420 58.200 -0.073 0.000 1.017 48 S CB 2.072 65.036 63.200 -0.393 0.000 1.077 48 S HN 0.700 nan 8.310 nan 0.000 0.517 49 G N 0.514 109.340 108.800 0.042 0.000 2.425 49 G HA2 0.649 4.607 3.960 -0.002 0.000 0.302 49 G HA3 0.649 4.607 3.960 -0.002 0.000 0.302 49 G C -0.832 174.192 174.900 0.206 0.000 1.159 49 G CA -0.539 44.633 45.100 0.121 0.000 0.865 49 G HN 0.541 nan 8.290 nan 0.000 0.515 50 L N 0.231 121.587 121.223 0.222 0.000 2.256 50 L HA 0.708 5.047 4.340 -0.002 0.000 0.261 50 L C 0.877 177.867 176.870 0.200 0.000 1.022 50 L CA -1.335 53.640 54.840 0.224 0.000 0.828 50 L CB 1.682 43.871 42.059 0.217 0.000 1.374 50 L HN 0.632 nan 8.230 nan 0.000 0.436 51 A N 0.274 123.187 122.820 0.155 0.000 2.507 51 A HA 0.134 4.453 4.320 -0.002 0.000 0.235 51 A C 0.265 177.973 177.584 0.207 0.000 1.070 51 A CA -0.129 51.991 52.037 0.138 0.000 0.768 51 A CB -0.316 18.733 19.000 0.080 0.000 1.011 51 A HN 0.905 nan 8.150 nan 0.000 0.502 52 N N 0.072 118.878 118.700 0.177 0.000 2.650 52 N HA -0.186 4.553 4.740 -0.002 0.000 0.272 52 N C 0.730 176.407 175.510 0.278 0.000 1.058 52 N CA 1.709 54.883 53.050 0.207 0.000 0.765 52 N CB -1.536 37.075 38.487 0.207 0.000 0.902 52 N HN 2.081 nan 8.380 nan 0.000 0.551 53 G N -1.187 107.705 108.800 0.153 0.000 2.366 53 G HA2 -0.254 3.705 3.960 -0.002 0.000 0.299 53 G HA3 -0.254 3.705 3.960 -0.002 0.000 0.299 53 G C -0.263 174.598 174.900 -0.066 0.000 1.020 53 G CA 0.570 45.688 45.100 0.031 0.000 1.026 53 G HN 0.582 nan 8.290 nan 0.000 0.512 54 W N -1.978 119.336 121.300 0.023 0.000 2.975 54 W HA 0.732 5.391 4.660 -0.002 0.000 0.342 54 W C -0.176 176.365 176.519 0.036 0.000 1.168 54 W CA -1.005 56.355 57.345 0.024 0.000 1.141 54 W CB 2.085 31.561 29.460 0.027 0.000 1.445 54 W HN 0.243 nan 8.180 nan 0.000 0.560 55 V N 2.584 122.686 119.914 0.312 0.000 3.049 55 V HA 0.528 4.647 4.120 -0.002 0.000 0.309 55 V C -1.352 174.871 176.094 0.215 0.000 1.148 55 V CA -1.273 61.148 62.300 0.202 0.000 0.990 55 V CB 2.479 34.352 31.823 0.083 0.000 1.039 55 V HN 0.437 nan 8.190 nan 0.000 0.430 56 I N 3.724 124.418 120.570 0.206 0.000 2.466 56 I HA 0.565 4.734 4.170 -0.002 0.000 0.289 56 I C -0.351 175.881 176.117 0.190 0.000 1.026 56 I CA -0.410 61.012 61.300 0.203 0.000 1.078 56 I CB 1.494 39.636 38.000 0.237 0.000 1.249 56 I HN 0.638 nan 8.210 nan 0.000 0.429 57 M N 5.433 125.128 119.600 0.158 0.000 2.368 57 M HA 0.482 4.961 4.480 -0.002 0.000 0.311 57 M C 0.721 177.166 176.300 0.242 0.000 1.168 57 M CA -0.509 54.904 55.300 0.189 0.000 1.044 57 M CB 1.073 33.751 32.600 0.129 0.000 1.506 57 M HN 0.624 nan 8.290 nan 0.000 0.475 58 G N 0.384 109.365 108.800 0.301 0.000 2.588 58 G HA2 0.306 4.265 3.960 -0.002 0.000 0.281 58 G HA3 0.306 4.265 3.960 -0.002 0.000 0.281 58 G C -1.801 173.143 174.900 0.074 0.000 1.236 58 G CA -1.152 44.051 45.100 0.172 0.000 0.969 58 G HN 0.495 nan 8.290 nan 0.000 0.504 59 P HA -0.169 nan 4.420 nan 0.000 0.217 59 P C 1.847 179.019 177.300 -0.213 0.000 1.151 59 P CA 1.918 64.959 63.100 -0.098 0.000 0.849 59 P CB -0.128 31.502 31.700 -0.117 0.000 0.787 60 G N -0.918 107.607 108.800 -0.459 0.000 2.422 60 G HA2 -0.240 3.719 3.960 -0.002 0.000 0.218 60 G HA3 -0.240 3.719 3.960 -0.002 0.000 0.218 60 G C 0.951 175.538 174.900 -0.522 0.000 1.146 60 G CA 0.426 44.982 45.100 -0.906 0.000 0.769 60 G HN 0.262 nan 8.290 nan 0.000 0.547 61 Y N 0.664 120.924 120.300 -0.066 0.000 2.470 61 Y HA 0.207 4.756 4.550 -0.002 0.000 0.284 61 Y C 0.913 176.851 175.900 0.064 0.000 1.188 61 Y CA -0.417 57.762 58.100 0.132 0.000 1.269 61 Y CB -0.052 38.529 38.460 0.201 0.000 1.094 61 Y HN 0.152 nan 8.280 nan 0.000 0.518 62 N N -0.512 118.252 118.700 0.106 0.000 2.815 62 N HA -0.151 4.588 4.740 -0.002 0.000 0.248 62 N C 0.803 176.366 175.510 0.089 0.000 1.110 62 N CA 0.863 53.956 53.050 0.072 0.000 0.699 62 N CB -1.534 37.001 38.487 0.081 0.000 1.040 62 N HN 0.595 nan 8.380 nan 0.000 0.555 63 G N 0.630 109.493 108.800 0.105 0.000 2.357 63 G HA2 -0.324 3.635 3.960 -0.002 0.000 0.282 63 G HA3 -0.324 3.635 3.960 -0.002 0.000 0.282 63 G C -0.033 174.929 174.900 0.105 0.000 0.910 63 G CA 1.089 46.252 45.100 0.105 0.000 1.267 63 G HN 0.711 nan 8.290 nan 0.000 0.476 64 E N -0.460 119.818 120.200 0.130 0.000 2.277 64 E HA 0.529 4.878 4.350 -0.002 0.000 0.274 64 E C 0.221 176.892 176.600 0.118 0.000 1.022 64 E CA -0.874 55.593 56.400 0.112 0.000 0.853 64 E CB 0.647 30.415 29.700 0.112 0.000 1.086 64 E HN 0.321 nan 8.360 nan 0.000 0.397 65 I N 4.404 125.052 120.570 0.129 0.000 2.355 65 I HA 0.286 4.455 4.170 -0.002 0.000 0.288 65 I C -0.489 175.797 176.117 0.281 0.000 0.999 65 I CA -0.528 60.884 61.300 0.186 0.000 1.163 65 I CB 1.177 39.255 38.000 0.130 0.000 1.316 65 I HN 0.442 nan 8.210 nan 0.000 0.454 66 K N 6.129 126.718 120.400 0.315 0.000 2.548 66 K HA 0.694 5.013 4.320 -0.002 0.000 0.282 66 K C -3.190 173.390 176.600 -0.034 0.000 1.006 66 K CA -1.882 54.541 56.287 0.228 0.000 0.892 66 K CB 1.082 33.618 32.500 0.060 0.000 1.499 66 K HN -0.017 nan 8.250 nan 0.000 0.433 67 P HA 0.307 nan 4.420 nan 0.000 0.268 67 P C -0.488 176.596 177.300 -0.360 0.000 1.205 67 P CA 0.238 62.831 63.100 -0.845 0.000 0.771 67 P CB 0.912 32.093 31.700 -0.866 0.000 0.858 68 G N 0.663 109.296 108.800 -0.277 0.000 2.320 68 G HA2 0.537 4.496 3.960 -0.002 0.000 0.296 68 G HA3 0.537 4.496 3.960 -0.002 0.000 0.296 68 G C -1.548 173.300 174.900 -0.086 0.000 1.306 68 G CA -0.489 44.524 45.100 -0.145 0.000 0.836 68 G HN 0.579 nan 8.290 nan 0.000 0.517 69 T N -2.538 111.983 114.554 -0.056 0.000 2.893 69 T HA 0.927 5.275 4.350 -0.002 0.000 0.293 69 T C -0.327 174.363 174.700 -0.016 0.000 1.027 69 T CA 0.126 62.209 62.100 -0.028 0.000 0.988 69 T CB 1.849 70.697 68.868 -0.033 0.000 1.043 69 T HN 2.222 nan 8.240 nan 0.000 0.461 70 A N 1.355 124.175 122.820 -0.000 0.000 2.515 70 A HA 0.730 5.049 4.320 -0.002 0.000 0.298 70 A C 0.776 178.357 177.584 -0.004 0.000 1.059 70 A CA -0.823 51.212 52.037 -0.004 0.000 0.698 70 A CB 1.445 20.446 19.000 0.000 0.000 1.289 70 A HN 0.782 nan 8.150 nan 0.000 0.404 71 S N 0.941 116.635 115.700 -0.011 0.000 2.436 71 S HA -0.035 4.434 4.470 -0.002 0.000 0.228 71 S C 0.856 175.448 174.600 -0.013 0.000 1.014 71 S CA 0.828 59.022 58.200 -0.009 0.000 0.950 71 S CB -0.279 62.914 63.200 -0.011 0.000 0.784 71 S HN 0.878 nan 8.310 nan 0.000 0.504 72 N N 1.254 119.933 118.700 -0.036 0.000 2.430 72 N HA 0.315 5.054 4.740 -0.002 0.000 0.298 72 N C -1.302 174.169 175.510 -0.066 0.000 1.130 72 N CA -0.233 52.778 53.050 -0.066 0.000 0.894 72 N CB 1.290 39.693 38.487 -0.140 0.000 1.209 72 N HN -0.177 nan 8.380 nan 0.000 0.503 73 T N 0.258 114.787 114.554 -0.041 0.000 2.886 73 T HA 0.281 4.630 4.350 -0.002 0.000 0.292 73 T C -0.923 173.824 174.700 0.078 0.000 1.012 73 T CA -0.442 61.679 62.100 0.036 0.000 0.982 73 T CB 0.927 69.868 68.868 0.121 0.000 1.018 73 T HN 0.460 nan 8.240 nan 0.000 0.451 74 W N 2.240 123.617 121.300 0.128 0.000 2.388 74 W HA 0.462 5.121 4.660 -0.002 0.000 0.308 74 W C -0.001 176.633 176.519 0.192 0.000 1.263 74 W CA -0.685 56.740 57.345 0.133 0.000 1.286 74 W CB 0.539 30.062 29.460 0.105 0.000 1.294 74 W HN 0.515 nan 8.180 nan 0.000 0.493 75 c N 3.871 122.814 118.600 0.572 0.000 2.454 75 c HA 0.506 5.075 4.570 -0.002 0.000 0.336 75 c C -0.511 173.959 174.090 0.633 0.000 1.189 75 c CA -0.798 55.853 56.329 0.537 0.000 1.877 75 c CB 0.892 43.750 42.510 0.580 0.000 2.348 75 c HN 0.503 nan 8.230 nan 0.000 0.508 76 Y N 1.607 122.160 120.300 0.421 0.000 2.524 76 Y HA 0.540 5.089 4.550 -0.002 0.000 0.344 76 Y C -2.508 173.507 175.900 0.192 0.000 1.012 76 Y CA -2.389 55.898 58.100 0.313 0.000 1.068 76 Y CB 1.568 40.112 38.460 0.140 0.000 1.249 76 Y HN 0.478 nan 8.280 nan 0.000 0.468 77 P HA 0.086 nan 4.420 nan 0.000 0.271 77 P C 0.362 177.468 177.300 -0.323 0.000 1.216 77 P CA 0.266 62.941 63.100 -0.708 0.000 0.776 77 P CB 0.797 32.085 31.700 -0.687 0.000 0.881 78 T N -1.504 112.882 114.554 -0.280 0.000 2.995 78 T HA -0.113 4.236 4.350 -0.002 0.000 0.269 78 T C 0.685 175.318 174.700 -0.111 0.000 1.091 78 T CA 0.815 62.844 62.100 -0.118 0.000 1.128 78 T CB -0.530 68.280 68.868 -0.097 0.000 0.891 78 T HN 0.488 nan 8.240 nan 0.000 0.492 79 N N 2.225 120.821 118.700 -0.173 0.000 2.844 79 N HA 0.245 4.984 4.740 -0.002 0.000 0.268 79 N C -2.937 172.483 175.510 -0.151 0.000 1.574 79 N CA -1.418 51.553 53.050 -0.132 0.000 0.838 79 N CB 1.300 39.714 38.487 -0.121 0.000 1.177 79 N HN 0.218 nan 8.380 nan 0.000 0.495 80 P HA 0.012 nan 4.420 nan 0.000 0.275 80 P C 0.065 177.356 177.300 -0.014 0.000 1.227 80 P CA -0.221 62.801 63.100 -0.130 0.000 0.781 80 P CB 1.827 33.474 31.700 -0.090 0.000 0.906 81 V N 4.038 123.947 119.914 -0.007 0.000 2.521 81 V HA 0.168 4.287 4.120 -0.002 0.000 0.286 81 V C 0.556 176.707 176.094 0.094 0.000 1.034 81 V CA 0.352 62.679 62.300 0.045 0.000 1.045 81 V CB 0.160 31.987 31.823 0.008 0.000 0.974 81 V HN 0.902 nan 8.190 nan 0.000 0.480 82 T N 3.052 117.688 114.554 0.136 0.000 2.881 82 T HA 0.610 4.959 4.350 -0.002 0.000 0.278 82 T C 0.872 175.668 174.700 0.161 0.000 0.982 82 T CA 0.030 62.257 62.100 0.212 0.000 0.989 82 T CB 1.203 70.168 68.868 0.161 0.000 1.058 82 T HN 2.319 nan 8.240 nan 0.000 0.529 83 G N 1.110 110.050 108.800 0.234 0.000 2.350 83 G HA2 -0.193 3.765 3.960 -0.002 0.000 0.298 83 G HA3 -0.193 3.765 3.960 -0.002 0.000 0.298 83 G C -0.166 174.883 174.900 0.248 0.000 1.037 83 G CA 0.069 45.316 45.100 0.244 0.000 1.074 83 G HN 0.941 nan 8.290 nan 0.000 0.511 84 E N -0.888 119.245 120.200 -0.110 0.000 2.398 84 E HA 0.251 4.600 4.350 -0.002 0.000 0.263 84 E C 1.050 177.615 176.600 -0.059 0.000 1.046 84 E CA -0.262 56.057 56.400 -0.135 0.000 0.908 84 E CB 0.945 30.299 29.700 -0.576 0.000 0.963 84 E HN 0.455 nan 8.360 nan 0.000 0.431 85 I N 4.437 124.913 120.570 -0.155 0.000 2.452 85 I HA 0.066 4.235 4.170 -0.002 0.000 0.287 85 I C -1.952 174.070 176.117 -0.159 0.000 1.079 85 I CA -1.761 59.361 61.300 -0.297 0.000 1.387 85 I CB 0.049 37.781 38.000 -0.446 0.000 1.404 85 I HN 0.175 nan 8.210 nan 0.000 0.522 86 P HA 0.049 nan 4.420 nan 0.000 0.272 86 P C -0.289 176.968 177.300 -0.072 0.000 1.230 86 P CA -0.344 62.720 63.100 -0.061 0.000 0.788 86 P CB 0.558 32.231 31.700 -0.045 0.000 0.949 87 T N 2.127 116.655 114.554 -0.044 0.000 2.874 87 T HA 0.439 4.788 4.350 -0.002 0.000 0.321 87 T C -0.065 174.615 174.700 -0.033 0.000 1.075 87 T CA -0.771 61.303 62.100 -0.042 0.000 0.966 87 T CB -0.729 68.122 68.868 -0.029 0.000 1.001 87 T HN 0.117 nan 8.240 nan 0.000 0.476 88 L N 3.818 125.018 121.223 -0.038 0.000 2.476 88 L HA 0.363 4.702 4.340 -0.002 0.000 0.264 88 L C 1.420 178.278 176.870 -0.021 0.000 1.224 88 L CA -0.875 53.946 54.840 -0.031 0.000 0.821 88 L CB 0.351 42.388 42.059 -0.036 0.000 1.101 88 L HN 0.803 nan 8.230 nan 0.000 0.488 89 S N 0.736 116.425 115.700 -0.018 0.000 2.573 89 S HA 0.385 4.854 4.470 -0.002 0.000 0.277 89 S C 0.147 174.743 174.600 -0.006 0.000 1.346 89 S CA -0.748 57.444 58.200 -0.013 0.000 1.034 89 S CB 0.980 64.171 63.200 -0.015 0.000 0.879 89 S HN 0.715 nan 8.310 nan 0.000 0.528 90 A N 1.718 124.538 122.820 -0.001 0.000 2.498 90 A HA 0.401 4.720 4.320 -0.002 0.000 0.239 90 A C -0.018 177.574 177.584 0.014 0.000 1.068 90 A CA -0.505 51.538 52.037 0.011 0.000 0.766 90 A CB -0.270 18.738 19.000 0.013 0.000 1.003 90 A HN 1.091 nan 8.150 nan 0.000 0.497 91 L N 2.677 123.918 121.223 0.029 0.000 2.268 91 L HA 0.354 4.693 4.340 -0.002 0.000 0.289 91 L C -0.926 175.963 176.870 0.033 0.000 1.064 91 L CA -0.244 54.612 54.840 0.028 0.000 0.824 91 L CB 0.574 42.659 42.059 0.044 0.000 1.202 91 L HN 0.557 nan 8.230 nan 0.000 0.433 92 D N 6.740 127.151 120.400 0.018 0.000 2.347 92 D HA 0.289 4.928 4.640 -0.002 0.000 0.235 92 D C -0.058 176.250 176.300 0.013 0.000 1.149 92 D CA 0.199 54.210 54.000 0.018 0.000 0.850 92 D CB 1.424 42.227 40.800 0.006 0.000 1.061 92 D HN 0.484 nan 8.370 nan 0.000 0.487 93 I N 5.105 125.687 120.570 0.021 0.000 2.315 93 I HA 0.162 4.331 4.170 -0.002 0.000 0.291 93 I C -1.824 174.291 176.117 -0.004 0.000 1.006 93 I CA -1.899 59.405 61.300 0.006 0.000 1.265 93 I CB 1.494 39.499 38.000 0.009 0.000 1.387 93 I HN 0.021 nan 8.210 nan 0.000 0.475 94 P HA -0.053 nan 4.420 nan 0.000 0.269 94 P C -0.555 176.713 177.300 -0.054 0.000 1.217 94 P CA -0.164 62.922 63.100 -0.022 0.000 0.783 94 P CB 0.704 32.390 31.700 -0.024 0.000 0.898 95 D N -0.006 120.379 120.400 -0.025 0.000 2.472 95 D HA 0.344 4.983 4.640 -0.002 0.000 0.237 95 D C 0.522 176.606 176.300 -0.359 0.000 1.141 95 D CA 1.146 55.124 54.000 -0.036 0.000 0.875 95 D CB 0.276 41.172 40.800 0.159 0.000 1.192 95 D HN 0.615 nan 8.370 nan 0.000 0.450 96 G N 2.036 110.550 108.800 -0.477 0.000 2.430 96 G HA2 0.206 4.165 3.960 -0.002 0.000 0.300 96 G HA3 0.206 4.165 3.960 -0.002 0.000 0.300 96 G C -1.362 173.326 174.900 -0.353 0.000 1.330 96 G CA -0.773 43.753 45.100 -0.957 0.000 0.813 96 G HN 0.420 nan 8.290 nan 0.000 0.487 97 D N 0.128 120.392 120.400 -0.225 0.000 2.372 97 D HA 0.153 4.792 4.640 -0.002 0.000 0.243 97 D C 1.410 177.665 176.300 -0.076 0.000 1.121 97 D CA -0.038 53.940 54.000 -0.036 0.000 0.898 97 D CB 2.029 42.837 40.800 0.013 0.000 1.202 97 D HN 0.639 nan 8.370 nan 0.000 0.428 98 E N 1.188 121.344 120.200 -0.073 0.000 2.108 98 E HA -0.248 4.101 4.350 -0.002 0.000 0.203 98 E C 1.720 178.305 176.600 -0.025 0.000 1.022 98 E CA 1.345 57.683 56.400 -0.104 0.000 0.823 98 E CB 0.062 29.704 29.700 -0.096 0.000 0.744 98 E HN 0.279 nan 8.360 nan 0.000 0.456 99 V N 1.429 121.363 119.914 0.033 0.000 2.332 99 V HA -0.268 3.851 4.120 -0.002 0.000 0.248 99 V C 1.529 177.709 176.094 0.143 0.000 1.055 99 V CA 2.618 65.008 62.300 0.149 0.000 1.038 99 V CB -0.398 31.495 31.823 0.116 0.000 0.651 99 V HN 0.372 nan 8.190 nan 0.000 0.450 100 D N -0.465 119.949 120.400 0.023 0.000 2.144 100 D HA -0.101 4.538 4.640 -0.002 0.000 0.200 100 D C 2.186 178.478 176.300 -0.014 0.000 0.978 100 D CA 1.542 55.539 54.000 -0.006 0.000 0.833 100 D CB -0.249 40.495 40.800 -0.092 0.000 0.961 100 D HN 0.450 nan 8.370 nan 0.000 0.470 101 V N 1.206 121.081 119.914 -0.064 0.000 2.407 101 V HA -0.236 3.883 4.120 -0.002 0.000 0.248 101 V C 2.494 178.533 176.094 -0.092 0.000 1.055 101 V CA 1.554 63.809 62.300 -0.074 0.000 1.049 101 V CB -0.440 31.334 31.823 -0.081 0.000 0.662 101 V HN 0.182 nan 8.190 nan 0.000 0.455 102 Q N -1.416 118.321 119.800 -0.106 0.000 2.083 102 Q HA -0.206 4.132 4.340 -0.002 0.000 0.198 102 Q C 2.168 177.956 176.000 -0.352 0.000 0.969 102 Q CA 1.683 57.343 55.803 -0.238 0.000 0.838 102 Q CB -0.245 28.436 28.738 -0.094 0.000 0.900 102 Q HN 0.823 nan 8.270 nan 0.000 0.436 103 W N 2.013 123.052 121.300 -0.435 0.000 2.338 103 W HA -0.256 4.403 4.660 -0.001 0.000 0.304 103 W C 2.039 178.392 176.519 -0.277 0.000 1.212 103 W CA 1.581 58.582 57.345 -0.574 0.000 1.264 103 W CB -0.088 29.119 29.460 -0.422 0.000 1.142 103 W HN 0.098 nan 8.180 nan 0.000 0.512 104 R N 0.493 120.965 120.500 -0.047 0.000 2.105 104 R HA -0.229 4.110 4.340 -0.002 0.000 0.239 104 R C 2.429 178.638 176.300 -0.151 0.000 1.135 104 R CA 2.055 58.151 56.100 -0.006 0.000 0.967 104 R CB -0.776 29.526 30.300 0.003 0.000 0.861 104 R HN 0.288 nan 8.270 nan 0.000 0.442 105 L N -0.655 120.415 121.223 -0.255 0.000 2.084 105 L HA 0.039 4.378 4.340 -0.002 0.000 0.202 105 L C 1.918 178.409 176.870 -0.633 0.000 1.074 105 L CA 1.368 56.016 54.840 -0.319 0.000 0.757 105 L CB -0.462 41.437 42.059 -0.268 0.000 0.918 105 L HN -0.011 nan 8.230 nan 0.000 0.444 106 V N 0.957 120.345 119.914 -0.877 0.000 2.515 106 V HA -0.216 3.903 4.120 -0.002 0.000 0.250 106 V C 2.456 178.077 176.094 -0.788 0.000 1.058 106 V CA 1.832 63.418 62.300 -1.191 0.000 1.064 106 V CB -1.048 30.120 31.823 -1.092 0.000 0.675 106 V HN 0.772 nan 8.190 nan 0.000 0.461 107 H N -1.186 117.333 119.070 -0.919 0.000 2.551 107 H HA 0.095 4.650 4.556 -0.002 0.000 0.271 107 H C 0.505 175.550 175.328 -0.470 0.000 0.984 107 H CA -0.134 55.420 56.048 -0.823 0.000 1.164 107 H CB -0.169 28.723 29.762 -1.450 0.000 1.437 107 H HN 0.354 nan 8.280 nan 0.000 0.550 108 D N 1.928 121.900 120.400 -0.714 0.000 2.348 108 D HA -0.058 4.581 4.640 -0.002 0.000 0.259 108 D C 1.202 177.350 176.300 -0.253 0.000 1.296 108 D CA 0.189 53.875 54.000 -0.523 0.000 0.931 108 D CB 1.109 41.734 40.800 -0.290 0.000 1.067 108 D HN 0.301 nan 8.370 nan 0.000 0.503 109 S N 3.464 119.007 115.700 -0.261 0.000 2.359 109 S HA -0.246 4.223 4.470 -0.002 0.000 0.223 109 S C 1.860 176.420 174.600 -0.066 0.000 1.039 109 S CA 1.714 59.837 58.200 -0.129 0.000 1.042 109 S CB -0.032 63.097 63.200 -0.118 0.000 0.915 109 S HN 0.598 nan 8.310 nan 0.000 0.439 110 A N 1.062 123.836 122.820 -0.076 0.000 2.016 110 A HA 0.089 4.408 4.320 -0.002 0.000 0.217 110 A C 1.783 179.348 177.584 -0.032 0.000 1.162 110 A CA 1.239 53.248 52.037 -0.047 0.000 0.662 110 A CB -0.313 18.654 19.000 -0.055 0.000 0.812 110 A HN 0.658 nan 8.150 nan 0.000 0.450 111 N N -2.855 115.831 118.700 -0.023 0.000 2.220 111 N HA 0.216 4.954 4.740 -0.002 0.000 0.195 111 N C 0.454 176.010 175.510 0.077 0.000 1.123 111 N CA 0.414 53.470 53.050 0.010 0.000 0.874 111 N CB 0.452 38.946 38.487 0.012 0.000 0.995 111 N HN 0.524 nan 8.380 nan 0.000 0.498 112 F N 0.094 119.987 119.950 -0.095 0.000 1.901 112 F HA 0.369 4.895 4.527 -0.002 0.000 0.239 112 F C 1.664 177.419 175.800 -0.076 0.000 1.133 112 F CA -0.209 57.740 58.000 -0.085 0.000 1.271 112 F CB -0.195 38.723 39.000 -0.137 0.000 1.652 112 F HN -0.273 nan 8.300 nan 0.000 0.543 113 I N 1.082 121.780 120.570 0.214 0.000 2.118 113 I HA -0.337 3.832 4.170 -0.002 0.000 0.241 113 I C 2.143 178.252 176.117 -0.013 0.000 1.070 113 I CA 1.878 63.238 61.300 0.099 0.000 1.327 113 I CB -0.394 37.626 38.000 0.033 0.000 1.034 113 I HN 0.161 nan 8.210 nan 0.000 0.405 114 K N 0.327 120.728 120.400 0.002 0.000 2.001 114 K HA -0.117 4.202 4.320 -0.002 0.000 0.208 114 K C -0.624 176.040 176.600 0.107 0.000 1.048 114 K CA 1.534 57.855 56.287 0.057 0.000 0.932 114 K CB -0.983 31.584 32.500 0.111 0.000 0.715 114 K HN 0.214 nan 8.250 nan 0.000 0.437 115 P HA -0.180 nan 4.420 nan 0.000 0.215 115 P C 1.217 178.475 177.300 -0.070 0.000 1.157 115 P CA 1.938 65.031 63.100 -0.012 0.000 0.868 115 P CB -0.363 31.280 31.700 -0.095 0.000 0.788 116 T N -3.553 110.876 114.554 -0.208 0.000 2.867 116 T HA -0.050 4.299 4.350 -0.002 0.000 0.268 116 T C 2.028 176.649 174.700 -0.132 0.000 1.057 116 T CA 1.518 63.478 62.100 -0.233 0.000 1.136 116 T CB -1.250 67.370 68.868 -0.414 0.000 0.874 116 T HN -0.037 nan 8.240 nan 0.000 0.466 117 S N 0.409 116.037 115.700 -0.121 0.000 2.371 117 S HA 0.055 4.524 4.470 -0.002 0.000 0.224 117 S C 1.668 176.143 174.600 -0.208 0.000 1.029 117 S CA 0.690 58.796 58.200 -0.156 0.000 0.978 117 S CB -0.557 62.524 63.200 -0.199 0.000 0.833 117 S HN 0.572 nan 8.310 nan 0.000 0.466 118 Y N 1.360 121.538 120.300 -0.203 0.000 2.293 118 Y HA -0.034 4.515 4.550 -0.002 0.000 0.291 118 Y C 2.114 177.761 175.900 -0.422 0.000 1.137 118 Y CA 0.576 58.430 58.100 -0.410 0.000 1.202 118 Y CB -0.400 37.850 38.460 -0.351 0.000 0.990 118 Y HN 0.202 nan 8.280 nan 0.000 0.537 119 L N 0.024 121.251 121.223 0.006 0.000 2.056 119 L HA -0.105 4.234 4.340 -0.002 0.000 0.207 119 L C 2.307 179.203 176.870 0.044 0.000 1.078 119 L CA 2.116 56.994 54.840 0.063 0.000 0.749 119 L CB -1.134 40.898 42.059 -0.046 0.000 0.901 119 L HN 0.086 nan 8.230 nan 0.000 0.433 120 A N -1.292 121.534 122.820 0.009 0.000 1.898 120 A HA -0.283 4.036 4.320 -0.002 0.000 0.216 120 A C 2.300 179.991 177.584 0.178 0.000 1.181 120 A CA 1.710 53.798 52.037 0.086 0.000 0.620 120 A CB -1.074 17.879 19.000 -0.078 0.000 0.819 120 A HN 0.755 nan 8.150 nan 0.000 0.442 121 H N -1.934 117.096 119.070 -0.068 0.000 2.357 121 H HA -0.136 4.419 4.556 -0.002 0.000 0.301 121 H C 1.616 176.971 175.328 0.044 0.000 1.082 121 H CA 1.977 57.962 56.048 -0.103 0.000 1.342 121 H CB -0.291 29.275 29.762 -0.326 0.000 1.389 121 H HN 0.481 nan 8.280 nan 0.000 0.511 122 Y N -0.642 119.694 120.300 0.061 0.000 2.373 122 Y HA -0.031 4.518 4.550 -0.002 0.000 0.293 122 Y C 2.000 177.976 175.900 0.126 0.000 1.129 122 Y CA 0.397 58.524 58.100 0.045 0.000 1.226 122 Y CB -0.306 38.205 38.460 0.085 0.000 1.000 122 Y HN 0.258 nan 8.280 nan 0.000 0.549 123 L N -0.966 120.361 121.223 0.173 0.000 2.478 123 L HA 0.172 4.511 4.340 -0.002 0.000 0.223 123 L C 1.766 178.611 176.870 -0.041 0.000 1.140 123 L CA 1.321 56.142 54.840 -0.032 0.000 0.842 123 L CB -0.823 40.990 42.059 -0.411 0.000 0.953 123 L HN 0.369 nan 8.230 nan 0.000 0.452 124 G N -2.586 106.212 108.800 -0.003 0.000 2.148 124 G HA2 -0.302 3.657 3.960 -0.002 0.000 0.203 124 G HA3 -0.302 3.657 3.960 -0.002 0.000 0.203 124 G C 0.089 174.862 174.900 -0.212 0.000 0.993 124 G CA -0.420 44.605 45.100 -0.125 0.000 0.661 124 G HN 0.229 nan 8.290 nan 0.000 0.518 125 Y N 1.312 121.548 120.300 -0.107 0.000 2.442 125 Y HA 0.466 5.015 4.550 -0.002 0.000 0.330 125 Y C 1.086 176.840 175.900 -0.242 0.000 1.129 125 Y CA 0.560 58.582 58.100 -0.130 0.000 1.365 125 Y CB 1.055 39.489 38.460 -0.044 0.000 1.233 125 Y HN 0.460 nan 8.280 nan 0.000 0.529 126 A N 3.495 126.117 122.820 -0.329 0.000 2.316 126 A HA 0.408 4.727 4.320 -0.002 0.000 0.284 126 A C -0.982 176.397 177.584 -0.342 0.000 1.115 126 A CA -0.627 51.008 52.037 -0.669 0.000 0.812 126 A CB -0.189 17.938 19.000 -1.455 0.000 1.064 126 A HN 1.022 nan 8.150 nan 0.000 0.489 127 W N 0.477 121.740 121.300 -0.061 0.000 5.566 127 W HA -0.101 4.558 4.660 -0.002 0.000 0.432 127 W C -0.316 176.190 176.519 -0.022 0.000 1.749 127 W CA -0.165 57.170 57.345 -0.017 0.000 0.922 127 W CB -1.574 27.890 29.460 0.006 0.000 2.934 127 W HN 0.410 nan 8.180 nan 0.000 1.206 128 V N 2.414 122.400 119.914 0.120 0.000 2.169 128 V HA 0.749 4.868 4.120 -0.002 0.000 0.271 128 V C 0.957 177.038 176.094 -0.021 0.000 1.372 128 V CA 0.372 62.686 62.300 0.022 0.000 1.348 128 V CB 0.239 32.028 31.823 -0.056 0.000 1.379 128 V HN 0.585 nan 8.190 nan 0.000 0.491 129 G N 1.012 109.846 108.800 0.057 0.000 2.355 129 G HA2 0.511 4.470 3.960 -0.002 0.000 0.296 129 G HA3 0.511 4.470 3.960 -0.002 0.000 0.296 129 G C -0.450 174.499 174.900 0.081 0.000 1.507 129 G CA -0.105 45.022 45.100 0.045 0.000 0.823 129 G HN 0.636 nan 8.290 nan 0.000 0.569 130 G N -1.257 107.590 108.800 0.078 0.000 2.476 130 G HA2 0.455 4.414 3.960 -0.002 0.000 0.286 130 G HA3 0.455 4.414 3.960 -0.002 0.000 0.286 130 G C 0.581 175.522 174.900 0.067 0.000 1.177 130 G CA -0.401 44.754 45.100 0.092 0.000 0.870 130 G HN 0.718 nan 8.290 nan 0.000 0.528 131 N N -0.745 117.955 118.700 0.001 0.000 2.575 131 N HA -0.011 4.728 4.740 -0.002 0.000 0.192 131 N C 0.756 176.189 175.510 -0.129 0.000 1.200 131 N CA 0.345 53.340 53.050 -0.091 0.000 0.897 131 N CB 0.109 38.491 38.487 -0.175 0.000 0.990 131 N HN 0.621 nan 8.380 nan 0.000 0.449 132 H N -1.267 117.812 119.070 0.014 0.000 2.539 132 H HA 0.293 4.848 4.556 -0.002 0.000 0.269 132 H C 0.049 175.404 175.328 0.045 0.000 0.980 132 H CA -0.040 56.023 56.048 0.025 0.000 1.152 132 H CB 0.523 30.302 29.762 0.027 0.000 1.407 132 H HN 0.069 nan 8.280 nan 0.000 0.564 133 S N -0.279 115.503 115.700 0.138 0.000 2.550 133 S HA 0.138 4.607 4.470 -0.002 0.000 0.270 133 S C -0.014 174.633 174.600 0.078 0.000 1.145 133 S CA -0.826 57.460 58.200 0.144 0.000 0.852 133 S CB 1.441 64.750 63.200 0.182 0.000 1.119 133 S HN 0.420 nan 8.310 nan 0.000 0.465 134 Q N 1.179 120.994 119.800 0.025 0.000 2.282 134 Q HA 0.276 4.615 4.340 -0.002 0.000 0.206 134 Q C -0.753 175.081 176.000 -0.276 0.000 0.878 134 Q CA -0.011 55.705 55.803 -0.145 0.000 0.944 134 Q CB 0.032 28.610 28.738 -0.267 0.000 1.100 134 Q HN 0.635 nan 8.270 nan 0.000 0.509 135 Y N 1.199 121.495 120.300 -0.007 0.000 2.387 135 Y HA 0.353 4.902 4.550 -0.002 0.000 0.330 135 Y C 0.404 176.216 175.900 -0.147 0.000 1.133 135 Y CA -1.508 56.559 58.100 -0.055 0.000 1.152 135 Y CB 1.413 39.864 38.460 -0.015 0.000 1.215 135 Y HN -0.067 nan 8.280 nan 0.000 0.466 136 V N 1.358 121.164 119.914 -0.180 0.000 2.811 136 V HA 0.550 4.669 4.120 -0.002 0.000 0.302 136 V C 0.848 176.689 176.094 -0.422 0.000 1.063 136 V CA 0.192 62.227 62.300 -0.442 0.000 1.088 136 V CB 0.511 31.759 31.823 -0.958 0.000 0.982 136 V HN 1.188 nan 8.190 nan 0.000 0.485 137 G N 2.957 111.573 108.800 -0.306 0.000 2.160 137 G HA2 -0.222 3.737 3.960 -0.002 0.000 0.251 137 G HA3 -0.222 3.737 3.960 -0.002 0.000 0.251 137 G C -0.034 174.821 174.900 -0.074 0.000 1.008 137 G CA 0.630 45.614 45.100 -0.193 0.000 0.724 137 G HN 1.068 nan 8.290 nan 0.000 0.514 138 E N -0.789 119.392 120.200 -0.033 0.000 2.299 138 E HA 0.484 4.833 4.350 -0.002 0.000 0.265 138 E C 0.133 176.757 176.600 0.040 0.000 0.911 138 E CA -0.581 55.828 56.400 0.016 0.000 0.789 138 E CB 1.144 30.879 29.700 0.059 0.000 1.246 138 E HN 0.099 nan 8.360 nan 0.000 0.427 139 D N 1.351 121.777 120.400 0.042 0.000 2.689 139 D HA -0.200 4.439 4.640 -0.002 0.000 0.237 139 D C -1.287 175.045 176.300 0.054 0.000 1.148 139 D CA 0.636 54.669 54.000 0.056 0.000 0.656 139 D CB -0.545 40.334 40.800 0.132 0.000 1.050 139 D HN 0.169 nan 8.370 nan 0.000 0.426 140 M N 1.450 121.068 119.600 0.029 0.000 2.129 140 M HA 0.328 4.807 4.480 -0.002 0.000 0.348 140 M C -0.673 175.647 176.300 0.033 0.000 1.116 140 M CA -0.553 54.765 55.300 0.030 0.000 1.022 140 M CB 1.341 33.948 32.600 0.010 0.000 1.599 140 M HN -0.075 nan 8.290 nan 0.000 0.449 141 D N 2.994 123.428 120.400 0.057 0.000 2.210 141 D HA 0.375 5.014 4.640 -0.002 0.000 0.249 141 D C -0.827 175.530 176.300 0.095 0.000 1.078 141 D CA -0.074 53.972 54.000 0.077 0.000 0.875 141 D CB 1.536 42.390 40.800 0.090 0.000 1.175 141 D HN 0.256 nan 8.370 nan 0.000 0.440 142 V N 2.539 122.521 119.914 0.114 0.000 2.357 142 V HA 0.417 4.536 4.120 -0.002 0.000 0.284 142 V C 0.378 176.684 176.094 0.354 0.000 1.018 142 V CA -0.501 61.893 62.300 0.156 0.000 0.841 142 V CB 1.298 33.078 31.823 -0.072 0.000 0.991 142 V HN 0.694 nan 8.190 nan 0.000 0.437 143 T N 2.107 116.891 114.554 0.383 0.000 2.876 143 T HA 0.690 5.039 4.350 -0.002 0.000 0.289 143 T C -0.367 174.531 174.700 0.330 0.000 1.014 143 T CA -0.963 61.353 62.100 0.361 0.000 0.986 143 T CB 1.949 70.933 68.868 0.192 0.000 1.021 143 T HN 0.405 nan 8.240 nan 0.000 0.458 144 R N 1.378 121.931 120.500 0.088 0.000 2.698 144 R HA 0.350 4.689 4.340 -0.002 0.000 0.266 144 R C -0.552 175.624 176.300 -0.207 0.000 1.026 144 R CA 0.208 56.062 56.100 -0.408 0.000 1.102 144 R CB -0.068 29.970 30.300 -0.436 0.000 0.978 144 R HN 0.851 nan 8.270 nan 0.000 0.436 145 D N 2.956 123.184 120.400 -0.286 0.000 2.527 145 D HA 0.261 4.900 4.640 -0.002 0.000 0.242 145 D C 0.398 176.617 176.300 -0.135 0.000 1.285 145 D CA 0.853 54.777 54.000 -0.126 0.000 0.886 145 D CB 0.095 40.880 40.800 -0.025 0.000 1.402 145 D HN 0.649 nan 8.370 nan 0.000 0.528 146 G N 3.487 112.205 108.800 -0.136 0.000 2.565 146 G HA2 -0.320 3.639 3.960 -0.002 0.000 0.295 146 G HA3 -0.320 3.639 3.960 -0.002 0.000 0.295 146 G C 0.564 175.382 174.900 -0.136 0.000 1.165 146 G CA 0.401 45.443 45.100 -0.097 0.000 0.977 146 G HN 0.469 nan 8.290 nan 0.000 0.546 147 D N 2.512 122.881 120.400 -0.052 0.000 2.342 147 D HA 0.373 5.012 4.640 -0.002 0.000 0.221 147 D C 1.167 177.505 176.300 0.063 0.000 1.101 147 D CA 1.119 55.114 54.000 -0.008 0.000 0.837 147 D CB 0.189 41.041 40.800 0.086 0.000 0.938 147 D HN 0.648 nan 8.370 nan 0.000 0.508 148 G N -0.494 108.297 108.800 -0.015 0.000 3.075 148 G HA2 0.547 4.506 3.960 -0.002 0.000 0.253 148 G HA3 0.547 4.506 3.960 -0.002 0.000 0.253 148 G C -1.410 173.381 174.900 -0.183 0.000 1.353 148 G CA -0.642 44.538 45.100 0.133 0.000 1.051 148 G HN 0.040 nan 8.290 nan 0.000 0.553 149 W N -1.938 119.457 121.300 0.159 0.000 3.167 149 W HA 0.579 5.238 4.660 -0.002 0.000 0.324 149 W C -0.975 175.596 176.519 0.086 0.000 1.230 149 W CA -0.643 56.767 57.345 0.109 0.000 1.184 149 W CB 2.112 31.622 29.460 0.083 0.000 1.414 149 W HN 0.312 nan 8.180 nan 0.000 0.551 150 V N 3.244 123.352 119.914 0.324 0.000 2.604 150 V HA 0.550 4.669 4.120 -0.002 0.000 0.305 150 V C -0.531 175.682 176.094 0.197 0.000 1.043 150 V CA -1.028 61.397 62.300 0.209 0.000 0.888 150 V CB 1.770 33.679 31.823 0.144 0.000 0.995 150 V HN 0.399 nan 8.190 nan 0.000 0.429 151 I N 4.863 125.524 120.570 0.153 0.000 2.411 151 I HA 0.609 4.778 4.170 -0.002 0.000 0.284 151 I C -0.156 176.013 176.117 0.088 0.000 1.012 151 I CA -0.303 61.067 61.300 0.118 0.000 1.119 151 I CB 1.342 39.417 38.000 0.124 0.000 1.261 151 I HN 0.526 nan 8.210 nan 0.000 0.448 152 R N 3.310 123.861 120.500 0.084 0.000 2.771 152 R HA 0.640 4.979 4.340 -0.002 0.000 0.274 152 R C -0.254 176.089 176.300 0.072 0.000 0.987 152 R CA -0.763 55.382 56.100 0.075 0.000 0.908 152 R CB 2.299 32.648 30.300 0.082 0.000 1.213 152 R HN 0.721 nan 8.270 nan 0.000 0.468 153 G N 2.249 111.091 108.800 0.071 0.000 2.398 153 G HA2 -0.057 3.902 3.960 -0.002 0.000 0.246 153 G HA3 -0.057 3.902 3.960 -0.002 0.000 0.246 153 G C -0.161 174.786 174.900 0.079 0.000 1.289 153 G CA -0.334 44.810 45.100 0.073 0.000 0.869 153 G HN 0.671 nan 8.290 nan 0.000 0.543 154 N N 0.955 119.714 118.700 0.097 0.000 2.412 154 N HA -0.087 4.652 4.740 -0.002 0.000 0.254 154 N C 0.022 175.588 175.510 0.093 0.000 1.232 154 N CA 0.210 53.330 53.050 0.116 0.000 0.880 154 N CB 0.549 39.144 38.487 0.179 0.000 1.076 154 N HN 0.472 nan 8.380 nan 0.000 0.458 155 N N 1.923 120.663 118.700 0.066 0.000 2.416 155 N HA 0.142 4.881 4.740 -0.002 0.000 0.267 155 N C -1.449 174.065 175.510 0.007 0.000 1.294 155 N CA -0.455 52.606 53.050 0.017 0.000 0.891 155 N CB 0.207 38.700 38.487 0.011 0.000 1.238 155 N HN 0.450 nan 8.380 nan 0.000 0.508 156 D N 0.105 120.528 120.400 0.039 0.000 2.341 156 D HA 0.471 5.110 4.640 -0.002 0.000 0.245 156 D C 1.222 177.494 176.300 -0.047 0.000 1.106 156 D CA 0.892 54.910 54.000 0.029 0.000 0.905 156 D CB 1.125 41.991 40.800 0.111 0.000 1.202 156 D HN 0.410 nan 8.370 nan 0.000 0.426 157 G N 0.781 109.556 108.800 -0.042 0.000 2.698 157 G HA2 0.088 4.047 3.960 -0.002 0.000 0.233 157 G HA3 0.088 4.047 3.960 -0.002 0.000 0.233 157 G C 0.358 175.209 174.900 -0.082 0.000 1.352 157 G CA -0.406 44.653 45.100 -0.068 0.000 0.879 157 G HN 0.738 nan 8.290 nan 0.000 0.567 158 G N -1.560 107.186 108.800 -0.090 0.000 2.511 158 G HA2 0.790 4.749 3.960 -0.002 0.000 0.316 158 G HA3 0.790 4.749 3.960 -0.002 0.000 0.316 158 G C 0.269 175.092 174.900 -0.128 0.000 1.210 158 G CA 0.614 45.655 45.100 -0.097 0.000 0.969 158 G HN 2.299 nan 8.290 nan 0.000 0.492 159 c N -1.283 117.229 118.600 -0.146 0.000 3.173 159 c HA 0.745 5.314 4.570 -0.002 0.000 0.310 159 c C -1.290 172.693 174.090 -0.178 0.000 1.306 159 c CA -1.203 55.012 56.329 -0.190 0.000 1.426 159 c CB 1.523 43.861 42.510 -0.286 0.000 1.800 159 c HN 0.582 nan 8.230 nan 0.000 0.470 160 D N -0.063 120.236 120.400 -0.168 0.000 2.256 160 D HA 0.726 5.365 4.640 -0.002 0.000 0.240 160 D C 0.229 176.473 176.300 -0.094 0.000 1.062 160 D CA 1.503 55.450 54.000 -0.090 0.000 0.832 160 D CB 1.484 42.270 40.800 -0.024 0.000 1.135 160 D HN 1.590 nan 8.370 nan 0.000 0.484 161 G N 1.953 110.759 108.800 0.009 0.000 2.348 161 G HA2 -0.027 3.932 3.960 -0.002 0.000 0.606 161 G HA3 -0.027 3.932 3.960 -0.002 0.000 0.606 161 G C -1.440 173.610 174.900 0.249 0.000 1.466 161 G CA -1.196 44.048 45.100 0.240 0.000 0.950 161 G HN 0.352 nan 8.290 nan 0.000 0.657 162 Y N 2.294 122.791 120.300 0.329 0.000 2.650 162 Y HA 0.385 4.934 4.550 -0.002 0.000 0.342 162 Y C 1.471 177.607 175.900 0.394 0.000 1.110 162 Y CA 1.422 59.673 58.100 0.252 0.000 1.438 162 Y CB 0.370 38.947 38.460 0.194 0.000 1.181 162 Y HN 1.106 nan 8.280 nan 0.000 0.526 163 R N 2.739 123.043 120.500 -0.327 0.000 3.878 163 R HA -0.257 4.082 4.340 -0.002 0.000 0.330 163 R C 1.060 177.388 176.300 0.046 0.000 1.186 163 R CA 1.024 57.005 56.100 -0.198 0.000 0.885 163 R CB -2.214 27.927 30.300 -0.264 0.000 1.377 163 R HN 0.946 nan 8.270 nan 0.000 0.523 164 c N -3.238 115.139 118.600 -0.370 0.000 2.413 164 c HA 0.118 4.687 4.570 -0.002 0.000 0.292 164 c C 2.407 176.080 174.090 -0.695 0.000 1.435 164 c CA 0.452 55.944 56.329 -1.396 0.000 1.791 164 c CB -1.243 40.473 42.510 -1.323 0.000 1.784 164 c HN 0.652 nan 8.230 nan 0.000 0.548 165 G N 0.029 108.644 108.800 -0.308 0.000 2.448 165 G HA2 -0.009 3.950 3.960 -0.002 0.000 0.218 165 G HA3 -0.009 3.950 3.960 -0.002 0.000 0.218 165 G C 0.389 175.277 174.900 -0.021 0.000 1.135 165 G CA 0.540 45.551 45.100 -0.148 0.000 0.784 165 G HN 0.574 nan 8.290 nan 0.000 0.543 166 D N 1.793 122.250 120.400 0.095 0.000 2.563 166 D HA 0.175 4.814 4.640 -0.002 0.000 0.222 166 D C 0.147 176.651 176.300 0.340 0.000 1.145 166 D CA 0.068 54.221 54.000 0.255 0.000 1.001 166 D CB 0.503 41.546 40.800 0.405 0.000 1.049 166 D HN 0.246 nan 8.370 nan 0.000 0.515 167 K N 0.816 121.339 120.400 0.205 0.000 2.298 167 K HA 0.179 4.497 4.320 -0.002 0.000 0.280 167 K C 0.575 177.287 176.600 0.185 0.000 1.032 167 K CA -0.291 56.123 56.287 0.212 0.000 0.958 167 K CB 0.707 33.285 32.500 0.129 0.000 0.978 167 K HN 0.021 nan 8.250 nan 0.000 0.472 168 T N 1.526 116.182 114.554 0.169 0.000 2.930 168 T HA 0.251 4.599 4.350 -0.002 0.000 0.306 168 T C 0.075 174.810 174.700 0.058 0.000 1.045 168 T CA -0.168 61.995 62.100 0.105 0.000 1.134 168 T CB 0.721 69.624 68.868 0.059 0.000 0.961 168 T HN 0.655 nan 8.240 nan 0.000 0.545 169 A N 3.121 125.962 122.820 0.035 0.000 2.355 169 A HA 0.769 5.088 4.320 -0.002 0.000 0.324 169 A C -0.510 177.071 177.584 -0.004 0.000 1.117 169 A CA -0.766 51.293 52.037 0.036 0.000 0.785 169 A CB 0.704 19.743 19.000 0.064 0.000 1.254 169 A HN 0.838 nan 8.150 nan 0.000 0.453 170 I N 2.080 122.669 120.570 0.031 0.000 2.390 170 I HA 0.235 4.404 4.170 -0.002 0.000 0.283 170 I C -0.339 175.845 176.117 0.111 0.000 1.016 170 I CA -0.209 61.118 61.300 0.045 0.000 1.151 170 I CB 1.572 39.602 38.000 0.049 0.000 1.293 170 I HN 0.580 nan 8.210 nan 0.000 0.458 171 K N 5.600 126.060 120.400 0.100 0.000 2.262 171 K HA 0.478 4.797 4.320 -0.002 0.000 0.282 171 K C -0.812 175.874 176.600 0.144 0.000 1.066 171 K CA -0.500 55.860 56.287 0.121 0.000 0.901 171 K CB 1.755 34.304 32.500 0.081 0.000 1.089 171 K HN 0.291 nan 8.250 nan 0.000 0.476 172 V N 3.240 123.263 119.914 0.181 0.000 2.311 172 V HA 0.248 4.367 4.120 -0.002 0.000 0.275 172 V C 0.024 176.157 176.094 0.064 0.000 1.022 172 V CA -0.466 61.911 62.300 0.128 0.000 0.830 172 V CB 0.327 32.238 31.823 0.147 0.000 1.012 172 V HN 0.929 nan 8.190 nan 0.000 0.452 173 S N 2.882 118.551 115.700 -0.052 0.000 2.840 173 S HA 0.611 5.080 4.470 -0.002 0.000 0.307 173 S C 0.077 174.619 174.600 -0.097 0.000 1.180 173 S CA -0.385 57.810 58.200 -0.008 0.000 0.846 173 S CB 1.234 64.460 63.200 0.043 0.000 1.233 173 S HN 0.968 nan 8.310 nan 0.000 0.548 174 N N -0.320 118.397 118.700 0.029 0.000 2.705 174 N HA -0.167 4.571 4.740 -0.002 0.000 0.255 174 N C -1.201 174.319 175.510 0.016 0.000 1.008 174 N CA 0.359 53.428 53.050 0.033 0.000 0.742 174 N CB -1.955 36.526 38.487 -0.010 0.000 0.906 174 N HN 0.527 nan 8.380 nan 0.000 0.541 175 F N 0.294 120.286 119.950 0.070 0.000 2.459 175 F HA 0.509 5.035 4.527 -0.002 0.000 0.346 175 F C 1.300 176.971 175.800 -0.215 0.000 1.128 175 F CA 0.857 58.833 58.000 -0.041 0.000 1.268 175 F CB 1.022 40.024 39.000 0.003 0.000 1.161 175 F HN 0.317 nan 8.300 nan 0.000 0.583 176 A N 2.619 125.272 122.820 -0.279 0.000 2.574 176 A HA 0.756 5.075 4.320 -0.002 0.000 0.297 176 A C -2.216 175.023 177.584 -0.575 0.000 1.062 176 A CA -0.627 51.224 52.037 -0.311 0.000 0.686 176 A CB 0.917 19.883 19.000 -0.056 0.000 1.285 176 A HN 0.585 nan 8.150 nan 0.000 0.403 177 Y N 1.200 121.590 120.300 0.150 0.000 2.329 177 Y HA 0.475 5.024 4.550 -0.002 0.000 0.328 177 Y C 0.080 176.025 175.900 0.076 0.000 0.992 177 Y CA -1.027 57.141 58.100 0.112 0.000 1.151 177 Y CB 1.888 40.404 38.460 0.094 0.000 1.150 177 Y HN 0.706 nan 8.280 nan 0.000 0.450 178 N N 4.721 123.515 118.700 0.158 0.000 2.469 178 N HA 0.247 4.986 4.740 -0.002 0.000 0.253 178 N C -1.192 174.350 175.510 0.054 0.000 0.970 178 N CA -0.439 52.672 53.050 0.101 0.000 0.940 178 N CB 1.054 39.582 38.487 0.069 0.000 1.128 178 N HN 0.844 nan 8.380 nan 0.000 0.503 179 L N 3.090 124.318 121.223 0.009 0.000 2.455 179 L HA 0.115 4.454 4.340 -0.002 0.000 0.272 179 L C -0.136 176.672 176.870 -0.104 0.000 1.174 179 L CA -0.029 54.744 54.840 -0.112 0.000 0.869 179 L CB 0.416 42.284 42.059 -0.319 0.000 1.130 179 L HN 0.504 nan 8.230 nan 0.000 0.474 180 D N 7.107 127.460 120.400 -0.078 0.000 2.396 180 D HA 0.258 4.897 4.640 -0.002 0.000 0.225 180 D C -1.608 174.628 176.300 -0.106 0.000 1.121 180 D CA -2.313 51.639 54.000 -0.080 0.000 0.853 180 D CB 1.424 42.211 40.800 -0.022 0.000 1.043 180 D HN 0.310 nan 8.370 nan 0.000 0.500 181 P HA -0.140 nan 4.420 nan 0.000 0.216 181 P C 0.524 177.730 177.300 -0.156 0.000 1.150 181 P CA 0.866 63.621 63.100 -0.575 0.000 0.837 181 P CB 0.501 31.381 31.700 -1.367 0.000 0.786 182 D N 0.079 120.401 120.400 -0.131 0.000 2.264 182 D HA -0.086 4.552 4.640 -0.002 0.000 0.208 182 D C 1.907 178.197 176.300 -0.017 0.000 0.966 182 D CA 1.288 55.250 54.000 -0.063 0.000 0.864 182 D CB -0.465 40.297 40.800 -0.063 0.000 0.933 182 D HN 0.302 nan 8.370 nan 0.000 0.499 183 S N -0.020 115.687 115.700 0.011 0.000 2.603 183 S HA -0.086 4.383 4.470 -0.002 0.000 0.229 183 S C 0.658 175.192 174.600 -0.110 0.000 0.972 183 S CA -0.591 57.598 58.200 -0.018 0.000 0.935 183 S CB -0.893 62.317 63.200 0.016 0.000 0.769 183 S HN 0.131 nan 8.310 nan 0.000 0.536 184 F N 3.859 123.618 119.950 -0.318 0.000 2.612 184 F HA 0.238 4.764 4.527 -0.002 0.000 0.389 184 F C 0.377 175.937 175.800 -0.400 0.000 1.055 184 F CA 0.254 57.863 58.000 -0.651 0.000 1.232 184 F CB 0.294 38.919 39.000 -0.625 0.000 1.044 184 F HN 0.052 nan 8.300 nan 0.000 0.560 185 K N 5.104 124.792 120.400 -1.186 0.000 2.512 185 K HA 0.412 4.731 4.320 -0.002 0.000 0.263 185 K C -1.569 174.407 176.600 -1.041 0.000 0.966 185 K CA -1.012 54.737 56.287 -0.895 0.000 0.851 185 K CB 2.478 34.683 32.500 -0.491 0.000 1.395 185 K HN 0.826 nan 8.250 nan 0.000 0.440 186 H N -2.560 116.079 119.070 -0.718 0.000 3.016 186 H HA 0.596 5.151 4.556 -0.002 0.000 0.362 186 H C -0.203 174.979 175.328 -0.244 0.000 1.233 186 H CA -0.940 54.809 56.048 -0.499 0.000 1.124 186 H CB 1.318 30.645 29.762 -0.724 0.000 1.850 186 H HN 0.692 nan 8.280 nan 0.000 0.549 187 G N -0.126 108.691 108.800 0.027 0.000 2.509 187 G HA2 0.187 4.146 3.960 -0.002 0.000 0.269 187 G HA3 0.187 4.146 3.960 -0.002 0.000 0.269 187 G C -0.705 174.287 174.900 0.153 0.000 1.416 187 G CA -0.824 44.294 45.100 0.031 0.000 1.052 187 G HN 0.792 nan 8.290 nan 0.000 0.542 188 D N -0.034 120.437 120.400 0.118 0.000 2.493 188 D HA 0.062 4.701 4.640 -0.002 0.000 0.240 188 D C 0.401 176.836 176.300 0.225 0.000 1.142 188 D CA 0.205 54.290 54.000 0.143 0.000 0.872 188 D CB 1.552 42.409 40.800 0.096 0.000 1.173 188 D HN -0.068 nan 8.370 nan 0.000 0.467 189 V N 3.540 123.596 119.914 0.237 0.000 2.450 189 V HA -0.079 4.040 4.120 -0.002 0.000 0.281 189 V C 1.726 177.947 176.094 0.212 0.000 1.019 189 V CA 0.392 62.861 62.300 0.282 0.000 1.062 189 V CB 0.625 32.595 31.823 0.245 0.000 0.979 189 V HN 0.634 nan 8.190 nan 0.000 0.477 190 T N 3.914 118.601 114.554 0.221 0.000 2.674 190 T HA -0.101 4.248 4.350 -0.002 0.000 0.265 190 T C 0.691 175.461 174.700 0.116 0.000 1.039 190 T CA 1.359 63.547 62.100 0.147 0.000 1.150 190 T CB -0.016 68.930 68.868 0.132 0.000 0.864 190 T HN 0.700 nan 8.240 nan 0.000 0.427 191 Q N -0.188 119.686 119.800 0.124 0.000 2.394 191 Q HA 0.663 5.002 4.340 -0.002 0.000 0.273 191 Q C -1.372 174.703 176.000 0.124 0.000 1.089 191 Q CA -0.444 55.418 55.803 0.097 0.000 0.812 191 Q CB 2.530 31.306 28.738 0.064 0.000 1.353 191 Q HN 0.162 nan 8.270 nan 0.000 0.438 192 S N 1.487 117.251 115.700 0.108 0.000 2.586 192 S HA 0.465 4.934 4.470 -0.002 0.000 0.296 192 S C -2.430 172.229 174.600 0.097 0.000 1.120 192 S CA -0.622 57.650 58.200 0.120 0.000 0.927 192 S CB 0.792 64.075 63.200 0.137 0.000 1.114 192 S HN 0.779 nan 8.310 nan 0.000 0.453 193 D N 1.114 121.574 120.400 0.100 0.000 2.898 193 D HA 0.308 4.947 4.640 -0.002 0.000 0.254 193 D C -0.962 175.398 176.300 0.100 0.000 1.107 193 D CA -0.821 53.231 54.000 0.088 0.000 0.729 193 D CB 0.245 41.088 40.800 0.072 0.000 1.734 193 D HN 0.591 nan 8.370 nan 0.000 0.452 194 R N 0.741 121.300 120.500 0.098 0.000 2.467 194 R HA 0.570 4.909 4.340 -0.002 0.000 0.299 194 R C -1.126 175.251 176.300 0.129 0.000 1.120 194 R CA -0.882 55.286 56.100 0.114 0.000 0.940 194 R CB 1.139 31.510 30.300 0.119 0.000 1.161 194 R HN 0.300 nan 8.270 nan 0.000 0.506 195 Q N 1.817 121.684 119.800 0.111 0.000 2.340 195 Q HA 0.167 4.505 4.340 -0.002 0.000 0.249 195 Q C -0.519 175.561 176.000 0.134 0.000 0.957 195 Q CA -0.450 55.413 55.803 0.101 0.000 0.882 195 Q CB 1.106 29.876 28.738 0.053 0.000 1.235 195 Q HN 0.560 nan 8.270 nan 0.000 0.439 196 L N 4.028 125.305 121.223 0.089 0.000 2.375 196 L HA 0.103 4.442 4.340 -0.002 0.000 0.276 196 L C 0.339 177.143 176.870 -0.110 0.000 1.162 196 L CA 0.246 55.051 54.840 -0.058 0.000 0.991 196 L CB 0.179 42.211 42.059 -0.046 0.000 1.315 196 L HN 0.731 nan 8.230 nan 0.000 0.431 197 V N 1.319 121.155 119.914 -0.129 0.000 2.970 197 V HA 0.165 4.284 4.120 -0.002 0.000 0.260 197 V C 0.797 176.798 176.094 -0.154 0.000 1.100 197 V CA 0.817 63.063 62.300 -0.090 0.000 1.122 197 V CB -1.197 30.624 31.823 -0.004 0.000 0.721 197 V HN 0.791 nan 8.190 nan 0.000 0.483 198 K N -0.580 119.668 120.400 -0.254 0.000 2.774 198 K HA 0.409 4.728 4.320 -0.002 0.000 0.283 198 K C -1.115 175.283 176.600 -0.336 0.000 1.050 198 K CA 0.290 56.413 56.287 -0.274 0.000 0.872 198 K CB 1.557 33.873 32.500 -0.307 0.000 1.434 198 K HN 0.227 nan 8.250 nan 0.000 0.372 199 T N 1.108 115.504 114.554 -0.263 0.000 2.890 199 T HA 0.480 4.829 4.350 -0.002 0.000 0.295 199 T C -1.013 173.560 174.700 -0.213 0.000 0.993 199 T CA -0.575 61.371 62.100 -0.256 0.000 0.979 199 T CB 1.015 69.760 68.868 -0.206 0.000 0.967 199 T HN 0.260 nan 8.240 nan 0.000 0.441 200 V N 5.906 125.685 119.914 -0.226 0.000 2.488 200 V HA 0.601 4.720 4.120 -0.002 0.000 0.277 200 V C 0.599 176.603 176.094 -0.149 0.000 1.046 200 V CA -0.316 61.877 62.300 -0.178 0.000 0.986 200 V CB 0.593 32.306 31.823 -0.183 0.000 0.989 200 V HN 0.903 nan 8.190 nan 0.000 0.475 201 V N 1.962 121.799 119.914 -0.128 0.000 3.130 201 V HA 1.153 5.272 4.120 -0.002 0.000 0.310 201 V C 0.152 176.174 176.094 -0.120 0.000 1.158 201 V CA 0.113 62.326 62.300 -0.145 0.000 1.029 201 V CB 1.489 33.217 31.823 -0.158 0.000 1.057 201 V HN 1.193 nan 8.190 nan 0.000 0.436 202 G N -0.159 108.526 108.800 -0.192 0.000 2.399 202 G HA2 0.447 4.406 3.960 -0.002 0.000 0.256 202 G HA3 0.447 4.406 3.960 -0.002 0.000 0.256 202 G C -2.549 172.170 174.900 -0.301 0.000 1.236 202 G CA -0.276 44.765 45.100 -0.098 0.000 0.914 202 G HN 0.948 nan 8.290 nan 0.000 0.482 203 W N -0.480 120.810 121.300 -0.017 0.000 3.029 203 W HA 0.780 5.439 4.660 -0.002 0.000 0.339 203 W C -0.117 176.394 176.519 -0.013 0.000 1.198 203 W CA -0.284 57.053 57.345 -0.013 0.000 1.148 203 W CB 2.293 31.745 29.460 -0.013 0.000 1.451 203 W HN 1.049 nan 8.180 nan 0.000 0.564 204 A N 1.701 124.676 122.820 0.260 0.000 2.310 204 A HA 0.746 5.065 4.320 -0.002 0.000 0.304 204 A C -1.306 176.355 177.584 0.129 0.000 1.231 204 A CA -0.609 51.512 52.037 0.141 0.000 0.799 204 A CB 0.365 19.417 19.000 0.086 0.000 1.162 204 A HN 0.412 nan 8.150 nan 0.000 0.486 205 V N 2.157 122.118 119.914 0.077 0.000 2.617 205 V HA 0.410 4.529 4.120 -0.002 0.000 0.298 205 V C 0.072 176.167 176.094 0.001 0.000 1.048 205 V CA -0.797 61.523 62.300 0.034 0.000 0.964 205 V CB 1.731 33.553 31.823 -0.002 0.000 1.004 205 V HN 0.886 nan 8.190 nan 0.000 0.466 206 N N 1.931 120.628 118.700 -0.004 0.000 2.479 206 N HA 0.317 5.056 4.740 -0.002 0.000 0.261 206 N C 0.168 175.664 175.510 -0.025 0.000 0.979 206 N CA -0.377 52.662 53.050 -0.020 0.000 0.930 206 N CB 1.459 39.944 38.487 -0.004 0.000 1.172 206 N HN 0.595 nan 8.380 nan 0.000 0.499 207 D N 0.429 120.809 120.400 -0.034 0.000 2.197 207 D HA -0.048 4.591 4.640 -0.002 0.000 0.212 207 D C 0.376 176.662 176.300 -0.024 0.000 0.963 207 D CA 0.700 54.681 54.000 -0.031 0.000 0.864 207 D CB -0.258 40.521 40.800 -0.034 0.000 1.009 207 D HN 0.634 nan 8.370 nan 0.000 0.479 208 S N 1.256 116.941 115.700 -0.024 0.000 2.569 208 S HA -0.036 4.433 4.470 -0.002 0.000 0.274 208 S C 0.522 175.117 174.600 -0.008 0.000 1.353 208 S CA -0.279 57.912 58.200 -0.015 0.000 1.023 208 S CB 0.845 64.038 63.200 -0.012 0.000 0.876 208 S HN -0.071 nan 8.310 nan 0.000 0.540 209 D N 0.194 120.592 120.400 -0.004 0.000 2.336 209 D HA 0.142 4.781 4.640 -0.002 0.000 0.229 209 D C 0.374 176.677 176.300 0.004 0.000 1.061 209 D CA 0.647 54.646 54.000 -0.001 0.000 0.875 209 D CB -0.031 40.768 40.800 -0.001 0.000 0.904 209 D HN 0.598 nan 8.370 nan 0.000 0.525 210 T N 0.938 115.496 114.554 0.007 0.000 2.861 210 T HA 0.325 4.673 4.350 -0.002 0.000 0.287 210 T C -2.824 171.887 174.700 0.018 0.000 1.003 210 T CA -2.395 59.713 62.100 0.014 0.000 0.977 210 T CB 1.892 70.772 68.868 0.019 0.000 0.996 210 T HN -0.234 nan 8.240 nan 0.000 0.448 211 P HA 0.015 nan 4.420 nan 0.000 0.256 211 P C -0.651 176.674 177.300 0.042 0.000 1.173 211 P CA 0.050 63.168 63.100 0.029 0.000 0.768 211 P CB 0.321 32.039 31.700 0.031 0.000 0.758 212 Q N 3.156 122.978 119.800 0.038 0.000 2.293 212 Q HA 0.383 4.721 4.340 -0.002 0.000 0.263 212 Q C -0.060 175.997 176.000 0.096 0.000 1.002 212 Q CA 0.304 56.138 55.803 0.051 0.000 0.910 212 Q CB 0.370 29.103 28.738 -0.008 0.000 1.185 212 Q HN 0.598 nan 8.270 nan 0.000 0.401 213 S N 1.878 117.677 115.700 0.165 0.000 2.625 213 S HA 0.741 5.210 4.470 -0.002 0.000 0.271 213 S C -0.114 174.615 174.600 0.216 0.000 1.161 213 S CA -0.259 58.038 58.200 0.162 0.000 0.820 213 S CB 1.204 64.459 63.200 0.091 0.000 1.137 213 S HN 1.402 nan 8.310 nan 0.000 0.470 214 G N 0.535 109.406 108.800 0.119 0.000 2.289 214 G HA2 -0.154 3.804 3.960 -0.002 0.000 0.280 214 G HA3 -0.154 3.804 3.960 -0.002 0.000 0.280 214 G C -0.733 174.074 174.900 -0.155 0.000 1.089 214 G CA 0.371 45.463 45.100 -0.013 0.000 0.939 214 G HN 0.992 nan 8.290 nan 0.000 0.499 215 Y N -0.320 119.992 120.300 0.021 0.000 2.421 215 Y HA 0.431 4.980 4.550 -0.002 0.000 0.339 215 Y C -0.335 175.580 175.900 0.024 0.000 0.996 215 Y CA -1.137 56.976 58.100 0.022 0.000 1.046 215 Y CB 1.935 40.409 38.460 0.023 0.000 1.226 215 Y HN 0.148 nan 8.280 nan 0.000 0.445 216 D N 3.176 123.661 120.400 0.141 0.000 2.359 216 D HA 0.267 4.906 4.640 -0.002 0.000 0.230 216 D C -0.694 175.672 176.300 0.110 0.000 1.118 216 D CA -0.163 53.898 54.000 0.100 0.000 0.844 216 D CB 2.051 42.885 40.800 0.056 0.000 1.059 216 D HN 0.161 nan 8.370 nan 0.000 0.493 217 V N 3.259 123.231 119.914 0.096 0.000 2.405 217 V HA 0.163 4.282 4.120 -0.002 0.000 0.264 217 V C 0.610 176.748 176.094 0.073 0.000 1.048 217 V CA 0.173 62.521 62.300 0.081 0.000 0.966 217 V CB 0.889 32.751 31.823 0.066 0.000 1.015 217 V HN 0.446 nan 8.190 nan 0.000 0.477 218 T N 6.545 121.143 114.554 0.075 0.000 2.809 218 T HA 0.490 4.839 4.350 -0.002 0.000 0.284 218 T C -0.552 174.202 174.700 0.089 0.000 0.992 218 T CA -0.335 61.812 62.100 0.079 0.000 0.957 218 T CB 1.375 70.287 68.868 0.072 0.000 0.942 218 T HN 0.432 nan 8.240 nan 0.000 0.439 219 L N 5.722 127.012 121.223 0.113 0.000 2.265 219 L HA 0.551 4.890 4.340 -0.002 0.000 0.288 219 L C -0.130 176.875 176.870 0.224 0.000 1.058 219 L CA -0.192 54.738 54.840 0.150 0.000 0.809 219 L CB 0.193 42.338 42.059 0.144 0.000 1.179 219 L HN 0.490 nan 8.230 nan 0.000 0.429 220 R N 5.181 125.808 120.500 0.212 0.000 2.637 220 R HA 0.675 5.014 4.340 -0.002 0.000 0.291 220 R C -1.436 175.039 176.300 0.292 0.000 0.963 220 R CA -0.682 55.528 56.100 0.183 0.000 0.901 220 R CB 1.543 31.896 30.300 0.087 0.000 1.160 220 R HN 0.728 nan 8.270 nan 0.000 0.457 221 Y N -2.166 118.189 120.300 0.091 0.000 2.741 221 Y HA 0.474 5.022 4.550 -0.002 0.000 0.339 221 Y C -1.952 174.003 175.900 0.092 0.000 1.226 221 Y CA -1.360 56.808 58.100 0.113 0.000 1.072 221 Y CB 1.181 39.753 38.460 0.187 0.000 1.331 221 Y HN 0.396 nan 8.280 nan 0.000 0.453 222 D N 0.982 121.465 120.400 0.138 0.000 2.340 222 D HA 0.687 5.326 4.640 -0.002 0.000 0.240 222 D C -0.769 175.575 176.300 0.073 0.000 1.001 222 D CA -0.083 53.926 54.000 0.014 0.000 0.888 222 D CB 2.271 43.081 40.800 0.017 0.000 1.310 222 D HN 0.864 nan 8.370 nan 0.000 0.474 223 T N -2.930 111.605 114.554 -0.032 0.000 2.802 223 T HA 0.717 5.066 4.350 -0.002 0.000 0.311 223 T C -1.142 173.514 174.700 -0.075 0.000 1.405 223 T CA -1.019 61.008 62.100 -0.121 0.000 1.016 223 T CB 1.375 70.149 68.868 -0.157 0.000 1.352 223 T HN 0.363 nan 8.240 nan 0.000 0.498 224 A N 0.911 123.679 122.820 -0.087 0.000 2.312 224 A HA 0.781 5.099 4.320 -0.002 0.000 0.326 224 A C 0.014 177.592 177.584 -0.012 0.000 1.172 224 A CA -0.760 51.252 52.037 -0.042 0.000 0.821 224 A CB 0.844 19.816 19.000 -0.046 0.000 1.166 224 A HN 0.893 nan 8.150 nan 0.000 0.493 225 T N 3.133 117.699 114.554 0.020 0.000 2.791 225 T HA 0.388 4.737 4.350 -0.002 0.000 0.288 225 T C -0.633 174.114 174.700 0.078 0.000 0.999 225 T CA -0.575 61.560 62.100 0.058 0.000 0.952 225 T CB 0.374 69.284 68.868 0.071 0.000 0.938 225 T HN 0.595 nan 8.240 nan 0.000 0.444 226 N N 4.158 122.886 118.700 0.048 0.000 2.479 226 N HA 0.354 5.093 4.740 -0.002 0.000 0.261 226 N C -0.886 174.616 175.510 -0.012 0.000 0.979 226 N CA -0.602 52.443 53.050 -0.008 0.000 0.930 226 N CB 1.772 40.219 38.487 -0.067 0.000 1.172 226 N HN 0.707 nan 8.380 nan 0.000 0.499 227 W N 1.199 122.351 121.300 -0.248 0.000 2.962 227 W HA 0.708 5.367 4.660 -0.001 0.000 0.341 227 W C -0.933 175.351 176.519 -0.393 0.000 1.155 227 W CA -1.067 56.033 57.345 -0.409 0.000 1.165 227 W CB 0.601 29.798 29.460 -0.438 0.000 1.435 227 W HN 0.387 nan 8.180 nan 0.000 0.546 228 S N 1.033 116.295 115.700 -0.731 0.000 2.588 228 S HA 0.770 5.239 4.470 -0.002 0.000 0.269 228 S C -1.200 173.109 174.600 -0.485 0.000 1.157 228 S CA -1.073 56.627 58.200 -0.834 0.000 0.824 228 S CB 2.680 65.559 63.200 -0.536 0.000 1.126 228 S HN 0.819 nan 8.310 nan 0.000 0.464 229 K N -0.607 119.597 120.400 -0.326 0.000 2.556 229 K HA 0.768 5.087 4.320 -0.002 0.000 0.274 229 K C -1.032 175.610 176.600 0.070 0.000 0.966 229 K CA -0.768 55.543 56.287 0.040 0.000 0.865 229 K CB 1.629 34.292 32.500 0.271 0.000 1.444 229 K HN 0.844 nan 8.250 nan 0.000 0.433 230 T N -1.142 113.557 114.554 0.241 0.000 2.940 230 T HA 0.502 4.850 4.350 -0.002 0.000 0.288 230 T C -0.741 174.153 174.700 0.323 0.000 1.045 230 T CA -1.026 61.182 62.100 0.180 0.000 1.018 230 T CB 0.896 69.827 68.868 0.105 0.000 1.151 230 T HN 0.675 nan 8.240 nan 0.000 0.529 231 N N 0.274 119.113 118.700 0.231 0.000 2.531 231 N HA 0.348 5.087 4.740 -0.002 0.000 0.268 231 N C 0.670 176.250 175.510 0.118 0.000 1.023 231 N CA -0.704 52.526 53.050 0.301 0.000 0.896 231 N CB 1.640 40.334 38.487 0.345 0.000 1.233 231 N HN 0.621 nan 8.380 nan 0.000 0.512 232 T N 0.512 115.085 114.554 0.032 0.000 2.685 232 T HA -0.183 4.166 4.350 -0.002 0.000 0.268 232 T C -0.003 174.414 174.700 -0.472 0.000 1.034 232 T CA 1.819 63.768 62.100 -0.251 0.000 1.149 232 T CB -0.226 68.451 68.868 -0.318 0.000 0.860 232 T HN 0.424 nan 8.240 nan 0.000 0.449 233 Y N -1.657 118.690 120.300 0.080 0.000 2.773 233 Y HA 0.611 5.160 4.550 -0.002 0.000 0.323 233 Y C 1.446 177.383 175.900 0.061 0.000 1.183 233 Y CA -1.107 57.024 58.100 0.052 0.000 1.144 233 Y CB 0.736 39.212 38.460 0.027 0.000 1.340 233 Y HN -0.113 nan 8.280 nan 0.000 0.531 234 G N -0.193 108.750 108.800 0.239 0.000 2.777 234 G HA2 -0.075 3.884 3.960 -0.002 0.000 0.211 234 G HA3 -0.075 3.884 3.960 -0.002 0.000 0.211 234 G C 1.277 176.217 174.900 0.066 0.000 1.149 234 G CA 0.285 45.462 45.100 0.128 0.000 0.785 234 G HN 0.504 nan 8.290 nan 0.000 0.536 235 L N 2.280 123.516 121.223 0.023 0.000 2.187 235 L HA -0.099 4.240 4.340 -0.002 0.000 0.213 235 L C 2.951 179.768 176.870 -0.088 0.000 1.100 235 L CA 2.212 56.970 54.840 -0.137 0.000 0.765 235 L CB -0.592 41.330 42.059 -0.228 0.000 0.904 235 L HN 0.296 nan 8.230 nan 0.000 0.437 236 S N -0.853 114.890 115.700 0.072 0.000 2.380 236 S HA -0.327 4.142 4.470 -0.002 0.000 0.229 236 S C 1.796 176.522 174.600 0.211 0.000 1.043 236 S CA 1.623 59.948 58.200 0.208 0.000 1.038 236 S CB -0.966 62.462 63.200 0.379 0.000 0.872 236 S HN 0.665 nan 8.310 nan 0.000 0.456 237 E N 1.254 121.538 120.200 0.141 0.000 2.331 237 E HA -0.062 4.287 4.350 -0.002 0.000 0.199 237 E C 1.662 178.330 176.600 0.114 0.000 1.008 237 E CA 1.028 57.502 56.400 0.123 0.000 0.843 237 E CB -0.052 29.699 29.700 0.084 0.000 0.761 237 E HN 0.661 nan 8.360 nan 0.000 0.507 238 K N 0.021 120.465 120.400 0.073 0.000 2.402 238 K HA 0.118 4.437 4.320 -0.002 0.000 0.204 238 K C -0.062 176.654 176.600 0.194 0.000 1.056 238 K CA -0.074 56.284 56.287 0.117 0.000 1.069 238 K CB 1.489 34.042 32.500 0.088 0.000 0.888 238 K HN -0.017 nan 8.250 nan 0.000 0.546 239 V N 0.443 120.450 119.914 0.155 0.000 2.567 239 V HA 0.491 4.610 4.120 -0.002 0.000 0.289 239 V C -0.073 176.167 176.094 0.243 0.000 1.049 239 V CA -0.222 62.197 62.300 0.199 0.000 0.969 239 V CB 1.288 33.150 31.823 0.064 0.000 0.995 239 V HN 0.261 nan 8.190 nan 0.000 0.471 240 T N 1.784 116.471 114.554 0.221 0.000 2.773 240 T HA 0.840 5.189 4.350 -0.002 0.000 0.278 240 T C -0.148 174.668 174.700 0.193 0.000 1.011 240 T CA -0.136 62.097 62.100 0.221 0.000 1.014 240 T CB 1.762 70.738 68.868 0.179 0.000 1.293 240 T HN 1.382 nan 8.240 nan 0.000 0.554 241 T N -1.427 113.248 114.554 0.202 0.000 2.916 241 T HA 0.493 4.842 4.350 -0.002 0.000 0.298 241 T C 0.764 175.556 174.700 0.153 0.000 1.031 241 T CA -1.058 61.153 62.100 0.185 0.000 0.993 241 T CB 2.129 71.183 68.868 0.311 0.000 1.045 241 T HN 0.695 nan 8.240 nan 0.000 0.454 242 K N 1.747 122.214 120.400 0.111 0.000 2.032 242 K HA -0.127 4.192 4.320 -0.002 0.000 0.218 242 K C 0.651 177.312 176.600 0.101 0.000 1.054 242 K CA 1.760 58.101 56.287 0.090 0.000 0.941 242 K CB -0.079 32.460 32.500 0.065 0.000 0.720 242 K HN 0.673 nan 8.250 nan 0.000 0.449 243 N N 0.675 119.450 118.700 0.125 0.000 2.312 243 N HA 0.106 4.845 4.740 -0.002 0.000 0.296 243 N C -1.229 174.403 175.510 0.204 0.000 1.193 243 N CA -0.671 52.457 53.050 0.130 0.000 0.773 243 N CB 1.579 40.126 38.487 0.100 0.000 1.435 243 N HN 0.079 nan 8.380 nan 0.000 0.484 244 K N -0.056 120.426 120.400 0.137 0.000 2.276 244 K HA 0.383 4.702 4.320 -0.002 0.000 0.259 244 K C -0.754 175.962 176.600 0.193 0.000 1.001 244 K CA -0.025 56.317 56.287 0.091 0.000 0.927 244 K CB 0.185 32.690 32.500 0.007 0.000 0.969 244 K HN 0.559 nan 8.250 nan 0.000 0.490 245 F N -2.347 117.603 119.950 -0.000 0.000 2.668 245 F HA 0.452 4.977 4.527 -0.002 0.000 0.309 245 F C -1.283 174.496 175.800 -0.035 0.000 1.117 245 F CA -1.530 56.456 58.000 -0.022 0.000 0.951 245 F CB 1.218 40.199 39.000 -0.032 0.000 1.323 245 F HN 0.191 nan 8.300 nan 0.000 0.451 246 K N 2.328 122.805 120.400 0.129 0.000 2.276 246 K HA 0.026 4.344 4.320 -0.002 0.000 0.283 246 K C -0.327 176.333 176.600 0.101 0.000 1.044 246 K CA -0.236 56.065 56.287 0.023 0.000 0.944 246 K CB 1.063 33.574 32.500 0.018 0.000 1.012 246 K HN 0.833 nan 8.250 nan 0.000 0.472 247 W N 6.342 127.524 121.300 -0.196 0.000 2.314 247 W HA -0.022 4.637 4.660 -0.002 0.000 0.339 247 W C -1.959 174.430 176.519 -0.216 0.000 1.293 247 W CA -0.811 56.414 57.345 -0.200 0.000 1.288 247 W CB 0.276 29.500 29.460 -0.393 0.000 1.186 247 W HN 0.384 nan 8.180 nan 0.000 0.566 248 P HA 0.005 nan 4.420 nan 0.000 0.268 248 P C -0.697 176.425 177.300 -0.298 0.000 1.205 248 P CA -0.209 62.541 63.100 -0.584 0.000 0.771 248 P CB 1.120 32.139 31.700 -1.136 0.000 0.858 249 L N 4.206 125.345 121.223 -0.140 0.000 2.331 249 L HA 0.336 4.675 4.340 -0.002 0.000 0.278 249 L C -0.725 176.142 176.870 -0.006 0.000 1.106 249 L CA -0.043 54.781 54.840 -0.027 0.000 0.824 249 L CB 0.755 42.794 42.059 -0.034 0.000 1.142 249 L HN 0.124 nan 8.230 nan 0.000 0.443 250 V N 5.618 125.570 119.914 0.063 0.000 2.760 250 V HA 0.867 4.986 4.120 -0.002 0.000 0.309 250 V C 0.550 176.696 176.094 0.087 0.000 1.077 250 V CA 0.116 62.440 62.300 0.039 0.000 0.910 250 V CB 0.846 32.613 31.823 -0.093 0.000 1.008 250 V HN 1.203 nan 8.190 nan 0.000 0.424 251 G N 4.572 113.411 108.800 0.066 0.000 2.512 251 G HA2 -0.195 3.764 3.960 -0.002 0.000 0.254 251 G HA3 -0.195 3.764 3.960 -0.002 0.000 0.254 251 G C 0.041 174.973 174.900 0.053 0.000 1.199 251 G CA 0.528 45.675 45.100 0.080 0.000 0.941 251 G HN 0.805 nan 8.290 nan 0.000 0.569 252 E N -0.253 119.984 120.200 0.062 0.000 2.651 252 E HA 0.362 4.711 4.350 -0.002 0.000 0.208 252 E C 0.323 176.959 176.600 0.060 0.000 0.997 252 E CA 0.533 56.950 56.400 0.028 0.000 1.020 252 E CB 1.157 30.871 29.700 0.023 0.000 1.052 252 E HN 0.484 nan 8.360 nan 0.000 0.465 253 T N 1.328 115.931 114.554 0.080 0.000 2.910 253 T HA 0.064 4.413 4.350 -0.002 0.000 0.323 253 T C -0.222 174.443 174.700 -0.059 0.000 1.091 253 T CA -0.640 61.538 62.100 0.131 0.000 0.960 253 T CB 0.283 69.277 68.868 0.211 0.000 1.024 253 T HN -0.076 nan 8.240 nan 0.000 0.509 254 E N 5.091 125.006 120.200 -0.474 0.000 2.292 254 E HA 0.180 4.529 4.350 -0.002 0.000 0.265 254 E C -0.098 176.398 176.600 -0.174 0.000 1.093 254 E CA 0.167 56.276 56.400 -0.486 0.000 0.922 254 E CB 0.649 29.769 29.700 -0.966 0.000 1.001 254 E HN 0.663 nan 8.360 nan 0.000 0.444 255 L N 1.223 122.412 121.223 -0.057 0.000 2.303 255 L HA 0.404 4.743 4.340 -0.002 0.000 0.266 255 L C 0.549 177.403 176.870 -0.027 0.000 1.011 255 L CA -0.761 54.083 54.840 0.006 0.000 0.818 255 L CB 1.768 43.863 42.059 0.061 0.000 1.326 255 L HN 0.256 nan 8.230 nan 0.000 0.435 256 S N 1.793 117.468 115.700 -0.042 0.000 2.112 256 S HA 0.546 5.014 4.470 -0.002 0.000 0.151 256 S C -0.719 173.804 174.600 -0.128 0.000 1.723 256 S CA -0.393 57.769 58.200 -0.064 0.000 1.263 256 S CB -0.243 62.933 63.200 -0.040 0.000 1.194 256 S HN 0.392 nan 8.310 nan 0.000 0.419 257 I N 2.470 122.922 120.570 -0.197 0.000 2.354 257 I HA 0.447 4.616 4.170 -0.002 0.000 0.292 257 I C -0.147 175.799 176.117 -0.285 0.000 0.989 257 I CA -0.641 60.422 61.300 -0.394 0.000 1.188 257 I CB 1.797 39.335 38.000 -0.770 0.000 1.342 257 I HN 0.352 nan 8.210 nan 0.000 0.457 258 E N 7.081 127.119 120.200 -0.270 0.000 2.141 258 E HA 0.354 4.703 4.350 -0.002 0.000 0.259 258 E C -0.880 175.542 176.600 -0.298 0.000 0.883 258 E CA -0.572 55.683 56.400 -0.241 0.000 0.744 258 E CB 0.699 30.316 29.700 -0.139 0.000 1.150 258 E HN 0.307 nan 8.360 nan 0.000 0.420 259 I N 3.454 123.724 120.570 -0.500 0.000 2.471 259 I HA 0.219 4.388 4.170 -0.002 0.000 0.286 259 I C 0.615 176.541 176.117 -0.318 0.000 1.079 259 I CA -0.218 60.791 61.300 -0.484 0.000 1.398 259 I CB 0.309 37.786 38.000 -0.873 0.000 1.403 259 I HN 0.594 nan 8.210 nan 0.000 0.530 260 A N 5.952 128.690 122.820 -0.137 0.000 2.354 260 A HA 0.688 5.007 4.320 -0.002 0.000 0.269 260 A C 0.433 178.028 177.584 0.018 0.000 1.109 260 A CA -0.448 51.560 52.037 -0.049 0.000 0.800 260 A CB 0.500 19.491 19.000 -0.015 0.000 1.045 260 A HN 0.856 nan 8.150 nan 0.000 0.489 261 A N 2.040 124.888 122.820 0.047 0.000 2.366 261 A HA 0.457 4.776 4.320 -0.002 0.000 0.249 261 A C 0.709 178.348 177.584 0.091 0.000 1.084 261 A CA -0.260 51.834 52.037 0.094 0.000 0.794 261 A CB -0.220 18.834 19.000 0.090 0.000 1.034 261 A HN 1.147 nan 8.150 nan 0.000 0.491 262 N N -0.138 118.629 118.700 0.111 0.000 2.707 262 N HA -0.173 4.566 4.740 -0.002 0.000 0.253 262 N C -0.301 175.268 175.510 0.099 0.000 0.998 262 N CA 1.697 54.810 53.050 0.104 0.000 0.751 262 N CB -0.879 37.657 38.487 0.082 0.000 0.920 262 N HN 0.804 nan 8.380 nan 0.000 0.539 263 Q N -0.105 119.765 119.800 0.117 0.000 2.263 263 Q HA 0.242 4.580 4.340 -0.002 0.000 0.266 263 Q C -0.621 175.465 176.000 0.143 0.000 1.002 263 Q CA -0.407 55.459 55.803 0.103 0.000 0.790 263 Q CB 1.403 30.184 28.738 0.071 0.000 1.272 263 Q HN 0.246 nan 8.270 nan 0.000 0.435 264 S N 4.220 120.005 115.700 0.142 0.000 3.116 264 S HA -0.160 4.309 4.470 -0.002 0.000 0.367 264 S C 0.901 175.636 174.600 0.226 0.000 1.202 264 S CA 0.300 58.608 58.200 0.181 0.000 1.018 264 S CB 0.169 63.450 63.200 0.134 0.000 0.726 264 S HN 0.887 nan 8.310 nan 0.000 0.506 265 W N 5.127 126.486 121.300 0.099 0.000 2.342 265 W HA -0.209 4.450 4.660 -0.002 0.000 0.297 265 W C 1.870 178.467 176.519 0.130 0.000 1.213 265 W CA 1.314 58.731 57.345 0.120 0.000 1.251 265 W CB -0.829 28.710 29.460 0.131 0.000 1.136 265 W HN 0.948 nan 8.180 nan 0.000 0.526 266 A N 0.282 123.263 122.820 0.267 0.000 2.119 266 A HA -0.142 4.177 4.320 -0.002 0.000 0.217 266 A C 1.918 179.523 177.584 0.036 0.000 1.153 266 A CA 1.726 53.851 52.037 0.147 0.000 0.692 266 A CB -0.938 18.164 19.000 0.169 0.000 0.799 266 A HN 0.323 nan 8.150 nan 0.000 0.458 267 S N -1.204 114.514 115.700 0.030 0.000 2.575 267 S HA 0.138 4.607 4.470 -0.002 0.000 0.215 267 S C 0.454 175.025 174.600 -0.048 0.000 0.966 267 S CA -0.227 57.971 58.200 -0.004 0.000 0.911 267 S CB -0.097 63.117 63.200 0.023 0.000 0.780 267 S HN 0.589 nan 8.310 nan 0.000 0.514 268 Q N 1.566 121.309 119.800 -0.095 0.000 2.788 268 Q HA 0.397 4.736 4.340 -0.002 0.000 0.261 268 Q C -0.764 175.136 176.000 -0.166 0.000 1.029 268 Q CA -0.369 55.375 55.803 -0.098 0.000 0.848 268 Q CB 0.650 29.342 28.738 -0.077 0.000 1.185 268 Q HN 0.305 nan 8.270 nan 0.000 0.482 269 N N 1.153 119.698 118.700 -0.258 0.000 2.279 269 N HA 0.216 4.955 4.740 -0.002 0.000 0.226 269 N C 0.246 175.247 175.510 -0.849 0.000 1.126 269 N CA 0.378 53.190 53.050 -0.397 0.000 0.846 269 N CB 1.565 39.902 38.487 -0.249 0.000 1.050 269 N HN 0.650 nan 8.380 nan 0.000 0.502 270 G N -1.160 106.858 108.800 -1.303 0.000 2.359 270 G HA2 0.389 4.348 3.960 -0.002 0.000 0.303 270 G HA3 0.389 4.348 3.960 -0.002 0.000 0.303 270 G C -0.972 173.294 174.900 -1.056 0.000 1.293 270 G CA -0.393 43.465 45.100 -2.069 0.000 0.964 270 G HN 0.431 nan 8.290 nan 0.000 0.531 271 G N -1.752 106.494 108.800 -0.924 0.000 2.340 271 G HA2 0.625 4.584 3.960 -0.002 0.000 0.300 271 G HA3 0.625 4.584 3.960 -0.002 0.000 0.300 271 G C -0.962 173.841 174.900 -0.161 0.000 1.488 271 G CA 0.836 45.740 45.100 -0.326 0.000 0.878 271 G HN 1.897 nan 8.290 nan 0.000 0.618 272 S N -0.534 115.115 115.700 -0.085 0.000 2.449 272 S HA 0.872 5.341 4.470 -0.002 0.000 0.310 272 S C -0.021 174.579 174.600 -0.001 0.000 1.096 272 S CA 0.414 58.591 58.200 -0.038 0.000 1.095 272 S CB 1.131 64.294 63.200 -0.063 0.000 1.007 272 S HN 1.900 nan 8.310 nan 0.000 0.474 273 T N 1.013 115.580 114.554 0.022 0.000 2.993 273 T HA 0.593 4.942 4.350 -0.002 0.000 0.312 273 T C -0.512 174.189 174.700 0.002 0.000 1.115 273 T CA -0.731 61.378 62.100 0.015 0.000 1.027 273 T CB 1.215 70.104 68.868 0.034 0.000 1.116 273 T HN 0.630 nan 8.240 nan 0.000 0.464 274 T N 0.772 115.319 114.554 -0.011 0.000 2.799 274 T HA 0.626 4.975 4.350 -0.002 0.000 0.286 274 T C -0.236 174.448 174.700 -0.027 0.000 0.973 274 T CA -0.574 61.513 62.100 -0.022 0.000 1.035 274 T CB 0.849 69.703 68.868 -0.023 0.000 0.932 274 T HN 0.731 nan 8.240 nan 0.000 0.469 275 T N 3.158 117.689 114.554 -0.039 0.000 2.786 275 T HA 0.426 4.775 4.350 -0.002 0.000 0.283 275 T C 0.123 174.760 174.700 -0.105 0.000 0.992 275 T CA -0.704 61.362 62.100 -0.055 0.000 0.954 275 T CB 1.195 70.036 68.868 -0.044 0.000 0.934 275 T HN 0.698 nan 8.240 nan 0.000 0.440 276 S N 3.787 119.426 115.700 -0.103 0.000 2.533 276 S HA 0.407 4.876 4.470 -0.002 0.000 0.282 276 S C 0.076 174.550 174.600 -0.210 0.000 1.304 276 S CA -0.454 57.656 58.200 -0.150 0.000 1.063 276 S CB -0.039 63.108 63.200 -0.087 0.000 0.881 276 S HN 0.442 nan 8.310 nan 0.000 0.493 277 L N 1.790 122.771 121.223 -0.403 0.000 2.250 277 L HA 0.821 5.160 4.340 -0.002 0.000 0.252 277 L C -0.045 176.631 176.870 -0.322 0.000 1.054 277 L CA -0.804 53.802 54.840 -0.390 0.000 0.856 277 L CB 2.052 43.807 42.059 -0.507 0.000 1.443 277 L HN 0.740 nan 8.230 nan 0.000 0.427 278 S N -0.093 115.557 115.700 -0.083 0.000 2.615 278 S HA 0.766 5.235 4.470 -0.002 0.000 0.269 278 S C -1.356 173.347 174.600 0.173 0.000 1.161 278 S CA -0.686 57.562 58.200 0.081 0.000 0.817 278 S CB 2.603 65.831 63.200 0.045 0.000 1.131 278 S HN 0.601 nan 8.310 nan 0.000 0.467 279 Q N 0.032 119.943 119.800 0.184 0.000 2.482 279 Q HA 0.788 5.127 4.340 -0.002 0.000 0.286 279 Q C -1.853 174.216 176.000 0.114 0.000 1.007 279 Q CA 0.023 55.921 55.803 0.158 0.000 0.801 279 Q CB 2.319 31.174 28.738 0.194 0.000 1.455 279 Q HN 1.513 nan 8.270 nan 0.000 0.398 280 S N -0.235 115.519 115.700 0.089 0.000 2.586 280 S HA 0.751 5.219 4.470 -0.002 0.000 0.277 280 S C -1.881 172.756 174.600 0.062 0.000 1.131 280 S CA -0.478 57.766 58.200 0.073 0.000 0.848 280 S CB 0.945 64.186 63.200 0.067 0.000 1.091 280 S HN 0.942 nan 8.310 nan 0.000 0.453 281 V N 0.673 120.621 119.914 0.058 0.000 3.130 281 V HA 0.870 4.989 4.120 -0.002 0.000 0.310 281 V C -1.286 174.842 176.094 0.057 0.000 1.158 281 V CA -0.999 61.332 62.300 0.051 0.000 1.029 281 V CB 2.373 34.222 31.823 0.045 0.000 1.057 281 V HN 1.161 nan 8.190 nan 0.000 0.436 282 R N 4.476 125.008 120.500 0.053 0.000 2.477 282 R HA 0.524 4.863 4.340 -0.002 0.000 0.285 282 R C -2.505 173.832 176.300 0.063 0.000 1.415 282 R CA -1.399 54.739 56.100 0.063 0.000 1.446 282 R CB 0.922 31.251 30.300 0.048 0.000 1.110 282 R HN 0.715 nan 8.270 nan 0.000 0.590 283 P HA 0.139 nan 4.420 nan 0.000 0.273 283 P C -0.900 176.441 177.300 0.068 0.000 1.250 283 P CA -0.176 62.961 63.100 0.061 0.000 0.793 283 P CB 1.179 32.914 31.700 0.057 0.000 1.011 284 T N 0.227 114.816 114.554 0.057 0.000 3.209 284 T HA 0.221 4.570 4.350 -0.002 0.000 0.366 284 T C -0.521 174.209 174.700 0.050 0.000 1.293 284 T CA -0.395 61.739 62.100 0.056 0.000 1.417 284 T CB 0.290 69.186 68.868 0.047 0.000 1.013 284 T HN 0.301 nan 8.240 nan 0.000 0.572 285 V N 6.071 126.015 119.914 0.051 0.000 2.406 285 V HA 0.511 4.630 4.120 -0.002 0.000 0.272 285 V C -2.117 174.000 176.094 0.038 0.000 1.043 285 V CA -2.302 60.026 62.300 0.047 0.000 0.915 285 V CB 1.117 32.970 31.823 0.050 0.000 0.988 285 V HN 0.442 nan 8.190 nan 0.000 0.466 286 P HA 0.146 nan 4.420 nan 0.000 0.271 286 P C -0.325 176.988 177.300 0.020 0.000 1.233 286 P CA -0.155 62.961 63.100 0.027 0.000 0.789 286 P CB 0.633 32.349 31.700 0.027 0.000 0.951 287 A N 2.513 125.342 122.820 0.015 0.000 2.587 287 A HA -0.081 4.238 4.320 -0.002 0.000 0.235 287 A C 0.805 178.391 177.584 0.003 0.000 1.044 287 A CA 0.075 52.117 52.037 0.008 0.000 0.754 287 A CB -0.785 18.219 19.000 0.007 0.000 0.968 287 A HN 0.603 nan 8.150 nan 0.000 0.509 288 R N 0.822 121.320 120.500 -0.004 0.000 2.955 288 R HA -0.163 4.175 4.340 -0.002 0.000 0.239 288 R C -0.285 176.008 176.300 -0.013 0.000 0.848 288 R CA 1.065 57.157 56.100 -0.013 0.000 0.586 288 R CB -2.182 28.109 30.300 -0.016 0.000 1.098 288 R HN 0.718 nan 8.270 nan 0.000 0.499 289 S N -0.237 115.461 115.700 -0.004 0.000 2.732 289 S HA 0.732 5.201 4.470 -0.002 0.000 0.293 289 S C -0.562 174.050 174.600 0.021 0.000 1.159 289 S CA -1.135 57.069 58.200 0.006 0.000 0.847 289 S CB 2.629 65.844 63.200 0.026 0.000 1.169 289 S HN 0.435 nan 8.310 nan 0.000 0.501 290 K N 0.124 120.557 120.400 0.055 0.000 2.532 290 K HA 0.742 5.061 4.320 -0.002 0.000 0.265 290 K C -1.425 175.347 176.600 0.287 0.000 0.948 290 K CA -0.911 55.458 56.287 0.136 0.000 0.842 290 K CB 1.313 33.853 32.500 0.066 0.000 1.392 290 K HN 0.699 nan 8.250 nan 0.000 0.436 291 I N -1.622 119.135 120.570 0.312 0.000 2.530 291 I HA 0.549 4.717 4.170 -0.002 0.000 0.297 291 I C -2.694 173.515 176.117 0.152 0.000 1.011 291 I CA -2.762 58.682 61.300 0.239 0.000 1.107 291 I CB 2.178 40.239 38.000 0.101 0.000 1.285 291 I HN 0.450 nan 8.210 nan 0.000 0.436 292 P HA 0.151 nan 4.420 nan 0.000 0.281 292 P C -0.649 176.438 177.300 -0.356 0.000 1.252 292 P CA -0.115 62.545 63.100 -0.734 0.000 0.778 292 P CB 1.936 33.073 31.700 -0.938 0.000 0.895 293 V N 2.642 122.365 119.914 -0.318 0.000 2.769 293 V HA 0.716 4.835 4.120 -0.002 0.000 0.312 293 V C -0.876 175.108 176.094 -0.183 0.000 1.061 293 V CA -0.902 61.294 62.300 -0.174 0.000 0.931 293 V CB 2.021 33.794 31.823 -0.084 0.000 1.010 293 V HN 0.606 nan 8.190 nan 0.000 0.433 294 K N 4.934 125.255 120.400 -0.132 0.000 2.498 294 K HA 0.705 5.024 4.320 -0.002 0.000 0.254 294 K C -1.895 174.647 176.600 -0.096 0.000 0.933 294 K CA -0.827 55.383 56.287 -0.128 0.000 0.806 294 K CB 2.231 34.652 32.500 -0.131 0.000 1.301 294 K HN 0.846 nan 8.250 nan 0.000 0.432 295 I N 3.411 123.908 120.570 -0.121 0.000 2.468 295 I HA 0.217 4.386 4.170 -0.002 0.000 0.284 295 I C -0.653 175.340 176.117 -0.207 0.000 1.038 295 I CA -0.691 60.535 61.300 -0.123 0.000 1.083 295 I CB 1.992 39.916 38.000 -0.126 0.000 1.223 295 I HN 0.542 nan 8.210 nan 0.000 0.443 296 E N 6.754 126.822 120.200 -0.220 0.000 2.229 296 E HA 0.474 4.822 4.350 -0.002 0.000 0.283 296 E C -0.913 175.277 176.600 -0.683 0.000 1.030 296 E CA -0.555 55.575 56.400 -0.450 0.000 0.836 296 E CB 1.839 31.267 29.700 -0.454 0.000 1.068 296 E HN 0.446 nan 8.360 nan 0.000 0.401 297 L N 3.861 124.652 121.223 -0.720 0.000 2.307 297 L HA 0.421 4.760 4.340 -0.002 0.000 0.282 297 L C -0.683 175.767 176.870 -0.699 0.000 1.051 297 L CA -0.662 53.786 54.840 -0.653 0.000 0.804 297 L CB 0.282 41.830 42.059 -0.852 0.000 1.197 297 L HN 0.514 nan 8.230 nan 0.000 0.431 298 Y N 1.400 121.540 120.300 -0.266 0.000 2.598 298 Y HA 0.566 5.114 4.550 -0.002 0.000 0.340 298 Y C -0.194 175.438 175.900 -0.447 0.000 1.038 298 Y CA -0.995 56.860 58.100 -0.409 0.000 1.100 298 Y CB 1.982 40.044 38.460 -0.665 0.000 1.281 298 Y HN 0.375 nan 8.280 nan 0.000 0.488 299 K N 1.229 121.569 120.400 -0.099 0.000 2.507 299 K HA 0.878 5.197 4.320 -0.002 0.000 0.251 299 K C -1.878 174.735 176.600 0.021 0.000 0.943 299 K CA -0.537 55.713 56.287 -0.061 0.000 0.794 299 K CB 1.428 33.934 32.500 0.011 0.000 1.188 299 K HN 0.824 nan 8.250 nan 0.000 0.428 300 A N 3.225 126.104 122.820 0.099 0.000 2.515 300 A HA 0.642 4.960 4.320 -0.002 0.000 0.298 300 A C -1.967 175.711 177.584 0.157 0.000 1.059 300 A CA -0.803 51.338 52.037 0.173 0.000 0.698 300 A CB 1.371 20.555 19.000 0.306 0.000 1.289 300 A HN 0.831 nan 8.150 nan 0.000 0.404 301 D N -0.077 120.396 120.400 0.121 0.000 2.756 301 D HA 0.689 5.328 4.640 -0.002 0.000 0.226 301 D C -0.868 175.491 176.300 0.099 0.000 1.186 301 D CA -0.269 53.782 54.000 0.084 0.000 0.845 301 D CB 1.579 42.401 40.800 0.036 0.000 1.610 301 D HN 0.610 nan 8.370 nan 0.000 0.465 302 I N 0.016 120.640 120.570 0.089 0.000 2.802 302 I HA 0.628 4.796 4.170 -0.002 0.000 0.298 302 I C -1.571 174.571 176.117 0.043 0.000 1.176 302 I CA -0.356 61.029 61.300 0.142 0.000 1.025 302 I CB 2.022 40.187 38.000 0.275 0.000 1.243 302 I HN 0.499 nan 8.210 nan 0.000 0.424 303 S N 4.991 120.745 115.700 0.089 0.000 2.541 303 S HA 0.843 5.312 4.470 -0.002 0.000 0.280 303 S C -1.833 172.887 174.600 0.199 0.000 1.112 303 S CA -0.457 57.742 58.200 -0.003 0.000 0.925 303 S CB 1.834 65.039 63.200 0.010 0.000 1.067 303 S HN 0.573 nan 8.310 nan 0.000 0.479 304 Y N -0.659 119.834 120.300 0.323 0.000 2.638 304 Y HA 0.588 5.137 4.550 -0.002 0.000 0.334 304 Y C -3.489 172.635 175.900 0.374 0.000 1.182 304 Y CA -2.297 55.992 58.100 0.316 0.000 1.102 304 Y CB 0.096 38.748 38.460 0.320 0.000 1.343 304 Y HN 0.385 nan 8.280 nan 0.000 0.463 305 P HA 0.242 nan 4.420 nan 0.000 0.279 305 P C -1.368 176.220 177.300 0.480 0.000 1.239 305 P CA 0.308 63.622 63.100 0.357 0.000 0.789 305 P CB 1.179 32.983 31.700 0.174 0.000 0.933 306 Y N -0.500 120.071 120.300 0.451 0.000 2.630 306 Y HA 0.825 5.374 4.550 -0.002 0.000 0.337 306 Y C -0.768 175.225 175.900 0.155 0.000 1.051 306 Y CA -1.604 56.690 58.100 0.323 0.000 1.121 306 Y CB 1.710 40.592 38.460 0.703 0.000 1.299 306 Y HN 0.474 nan 8.280 nan 0.000 0.498 307 E N 1.369 121.616 120.200 0.080 0.000 2.347 307 E HA 0.511 4.860 4.350 -0.002 0.000 0.285 307 E C -2.386 174.128 176.600 -0.143 0.000 0.925 307 E CA -0.477 55.949 56.400 0.043 0.000 0.779 307 E CB 1.458 31.111 29.700 -0.080 0.000 1.233 307 E HN 0.590 nan 8.360 nan 0.000 0.414 308 F N 1.640 121.656 119.950 0.110 0.000 2.639 308 F HA 0.610 5.136 4.527 -0.002 0.000 0.339 308 F C -0.051 175.718 175.800 -0.052 0.000 1.071 308 F CA -0.945 57.050 58.000 -0.008 0.000 0.994 308 F CB 1.565 40.508 39.000 -0.096 0.000 1.341 308 F HN 0.141 nan 8.300 nan 0.000 0.498 309 K N 1.182 121.676 120.400 0.156 0.000 2.292 309 K HA 0.756 5.075 4.320 -0.002 0.000 0.257 309 K C -1.103 175.527 176.600 0.049 0.000 0.940 309 K CA -0.650 55.679 56.287 0.071 0.000 0.811 309 K CB 1.852 34.375 32.500 0.039 0.000 1.120 309 K HN 0.662 nan 8.250 nan 0.000 0.428 310 A N 2.845 125.696 122.820 0.051 0.000 2.304 310 A HA 0.382 4.701 4.320 -0.002 0.000 0.323 310 A C -0.661 176.990 177.584 0.111 0.000 1.195 310 A CA -0.707 51.371 52.037 0.068 0.000 0.826 310 A CB 0.464 19.520 19.000 0.092 0.000 1.184 310 A HN 0.597 nan 8.150 nan 0.000 0.496 311 D N 2.310 122.766 120.400 0.094 0.000 2.325 311 D HA 0.292 4.931 4.640 -0.002 0.000 0.251 311 D C -0.112 176.254 176.300 0.109 0.000 1.196 311 D CA 0.291 54.344 54.000 0.088 0.000 0.866 311 D CB 1.492 42.322 40.800 0.051 0.000 1.101 311 D HN 0.192 nan 8.370 nan 0.000 0.476 312 V N 2.453 122.454 119.914 0.145 0.000 2.546 312 V HA 0.316 4.435 4.120 -0.002 0.000 0.284 312 V C 0.651 176.820 176.094 0.126 0.000 1.050 312 V CA -0.211 62.186 62.300 0.161 0.000 0.981 312 V CB 1.321 33.329 31.823 0.308 0.000 0.990 312 V HN 0.666 nan 8.190 nan 0.000 0.474 313 S N 4.136 119.871 115.700 0.058 0.000 2.595 313 S HA 0.954 5.422 4.470 -0.002 0.000 0.281 313 S C -1.173 173.387 174.600 -0.067 0.000 1.117 313 S CA -0.772 57.361 58.200 -0.113 0.000 0.873 313 S CB 2.280 65.402 63.200 -0.130 0.000 1.108 313 S HN 0.936 nan 8.310 nan 0.000 0.477 314 Y N -1.885 118.299 120.300 -0.192 0.000 2.741 314 Y HA 0.686 5.235 4.550 -0.002 0.000 0.339 314 Y C -1.922 173.844 175.900 -0.224 0.000 1.226 314 Y CA -1.244 56.618 58.100 -0.396 0.000 1.072 314 Y CB 0.129 38.044 38.460 -0.909 0.000 1.331 314 Y HN 0.476 nan 8.280 nan 0.000 0.453 315 D N 1.569 121.944 120.400 -0.041 0.000 2.177 315 D HA 0.420 5.059 4.640 -0.002 0.000 0.247 315 D C -1.358 175.013 176.300 0.120 0.000 1.063 315 D CA -0.173 53.827 54.000 -0.000 0.000 0.867 315 D CB 2.303 43.084 40.800 -0.031 0.000 1.168 315 D HN 0.547 nan 8.370 nan 0.000 0.445 316 L N 2.345 123.661 121.223 0.155 0.000 2.295 316 L HA 0.315 4.654 4.340 -0.002 0.000 0.281 316 L C -0.524 176.444 176.870 0.162 0.000 1.018 316 L CA -0.133 54.836 54.840 0.216 0.000 0.841 316 L CB 1.210 43.433 42.059 0.274 0.000 1.218 316 L HN 0.187 nan 8.230 nan 0.000 0.424 317 T N 5.946 120.560 114.554 0.100 0.000 2.771 317 T HA 0.559 4.908 4.350 -0.002 0.000 0.281 317 T C -0.231 174.491 174.700 0.036 0.000 0.982 317 T CA -0.321 61.811 62.100 0.053 0.000 0.978 317 T CB 0.761 69.641 68.868 0.020 0.000 0.930 317 T HN 0.310 nan 8.240 nan 0.000 0.447 318 L N 3.753 124.987 121.223 0.018 0.000 2.272 318 L HA 0.635 4.974 4.340 -0.002 0.000 0.289 318 L C 0.237 177.023 176.870 -0.139 0.000 1.032 318 L CA -0.705 53.998 54.840 -0.228 0.000 0.810 318 L CB 1.221 42.958 42.059 -0.538 0.000 1.205 318 L HN 0.680 nan 8.230 nan 0.000 0.422 319 S N 1.415 117.050 115.700 -0.108 0.000 2.614 319 S HA 0.978 5.446 4.470 -0.002 0.000 0.288 319 S C -0.311 174.413 174.600 0.207 0.000 1.137 319 S CA -0.391 57.898 58.200 0.149 0.000 0.992 319 S CB 2.383 65.654 63.200 0.119 0.000 1.026 319 S HN 0.971 nan 8.310 nan 0.000 0.486 320 G N 1.451 110.518 108.800 0.445 0.000 2.335 320 G HA2 0.472 4.431 3.960 -0.002 0.000 0.291 320 G HA3 0.472 4.431 3.960 -0.002 0.000 0.291 320 G C -1.523 173.689 174.900 0.519 0.000 1.261 320 G CA -0.553 44.804 45.100 0.428 0.000 0.871 320 G HN 1.299 nan 8.290 nan 0.000 0.491 321 F N -0.558 119.587 119.950 0.324 0.000 2.458 321 F HA 0.867 5.393 4.527 -0.002 0.000 0.330 321 F C -0.650 175.198 175.800 0.080 0.000 1.082 321 F CA -1.689 56.441 58.000 0.217 0.000 0.995 321 F CB 1.253 40.375 39.000 0.203 0.000 1.170 321 F HN 0.278 nan 8.300 nan 0.000 0.478 322 L N 4.483 125.776 121.223 0.116 0.000 2.313 322 L HA 0.351 4.690 4.340 -0.002 0.000 0.282 322 L C 0.636 177.526 176.870 0.035 0.000 1.092 322 L CA -0.204 54.539 54.840 -0.162 0.000 0.831 322 L CB 0.323 42.143 42.059 -0.399 0.000 1.159 322 L HN 0.706 nan 8.230 nan 0.000 0.442 323 R N 1.832 122.282 120.500 -0.084 0.000 2.678 323 R HA -0.157 4.182 4.340 -0.002 0.000 0.264 323 R C -0.539 175.823 176.300 0.102 0.000 0.995 323 R CA 0.110 56.234 56.100 0.040 0.000 1.098 323 R CB 0.348 30.602 30.300 -0.077 0.000 0.949 323 R HN 0.618 nan 8.270 nan 0.000 0.422 324 W N 2.631 123.958 121.300 0.044 0.000 2.266 324 W HA 0.224 4.882 4.660 -0.002 0.000 0.317 324 W C 0.820 177.335 176.519 -0.005 0.000 1.310 324 W CA 0.714 58.063 57.345 0.006 0.000 1.207 324 W CB 0.615 30.074 29.460 -0.001 0.000 1.199 324 W HN 0.853 nan 8.180 nan 0.000 0.544 325 G N 3.858 112.109 108.800 -0.915 0.000 2.321 325 G HA2 -0.003 3.956 3.960 -0.002 0.000 0.287 325 G HA3 -0.003 3.956 3.960 -0.002 0.000 0.287 325 G C 0.169 174.882 174.900 -0.312 0.000 1.018 325 G CA 0.351 44.939 45.100 -0.853 0.000 0.855 325 G HN 1.671 nan 8.290 nan 0.000 0.507 326 G N -0.685 107.995 108.800 -0.199 0.000 3.627 326 G HA2 0.492 4.451 3.960 -0.002 0.000 0.295 326 G HA3 0.492 4.451 3.960 -0.002 0.000 0.295 326 G C -1.105 173.599 174.900 -0.326 0.000 2.784 326 G CA 0.194 45.309 45.100 0.025 0.000 0.644 326 G HN 0.597 nan 8.290 nan 0.000 0.341 327 N N 0.530 118.657 118.700 -0.955 0.000 2.396 327 N HA 0.645 5.384 4.740 -0.002 0.000 0.275 327 N C 0.319 175.002 175.510 -1.378 0.000 1.218 327 N CA 0.106 52.617 53.050 -0.898 0.000 0.812 327 N CB 2.368 40.547 38.487 -0.513 0.000 1.592 327 N HN 0.371 nan 8.380 nan 0.000 0.480 328 A N 1.901 124.347 122.820 -0.623 0.000 2.382 328 A HA 0.147 4.466 4.320 -0.002 0.000 0.228 328 A C 0.395 177.960 177.584 -0.032 0.000 1.217 328 A CA -0.552 51.361 52.037 -0.207 0.000 0.923 328 A CB -0.093 19.099 19.000 0.319 0.000 0.979 328 A HN 0.667 nan 8.150 nan 0.000 0.515 329 W N 1.186 122.253 121.300 -0.388 0.000 2.193 329 W HA 0.065 4.724 4.660 -0.002 0.000 0.338 329 W C 1.226 177.349 176.519 -0.659 0.000 1.310 329 W CA 0.479 57.446 57.345 -0.630 0.000 1.243 329 W CB 0.315 29.203 29.460 -0.955 0.000 1.165 329 W HN 0.582 nan 8.180 nan 0.000 0.566 330 Y N 1.528 121.082 120.300 -1.242 0.000 2.256 330 Y HA -0.249 4.300 4.550 -0.002 0.000 0.288 330 Y C 2.193 177.781 175.900 -0.519 0.000 1.155 330 Y CA 2.303 59.916 58.100 -0.812 0.000 1.203 330 Y CB -1.149 36.864 38.460 -0.744 0.000 0.980 330 Y HN 0.259 nan 8.280 nan 0.000 0.530 331 T N -3.556 110.341 114.554 -1.094 0.000 3.100 331 T HA -0.019 4.330 4.350 -0.002 0.000 0.253 331 T C 0.267 174.826 174.700 -0.234 0.000 1.118 331 T CA 0.471 62.212 62.100 -0.598 0.000 1.058 331 T CB -0.812 67.741 68.868 -0.525 0.000 0.953 331 T HN 0.653 nan 8.240 nan 0.000 0.515 332 H N 1.930 120.824 119.070 -0.293 0.000 2.604 332 H HA -0.074 4.481 4.556 -0.002 0.000 0.321 332 H C -2.152 173.027 175.328 -0.248 0.000 1.132 332 H CA 0.624 56.493 56.048 -0.299 0.000 1.129 332 H CB -1.688 27.893 29.762 -0.301 0.000 1.526 332 H HN 0.520 nan 8.280 nan 0.000 0.415 333 P HA -0.017 nan 4.420 nan 0.000 0.268 333 P C 0.628 177.870 177.300 -0.097 0.000 1.208 333 P CA 0.280 63.311 63.100 -0.115 0.000 0.777 333 P CB 0.745 32.359 31.700 -0.145 0.000 0.875 334 D N -0.392 119.995 120.400 -0.022 0.000 2.469 334 D HA -0.057 4.581 4.640 -0.002 0.000 0.213 334 D C 0.664 177.087 176.300 0.205 0.000 1.135 334 D CA -0.044 53.987 54.000 0.052 0.000 0.834 334 D CB -0.838 39.990 40.800 0.046 0.000 1.009 334 D HN 0.268 nan 8.370 nan 0.000 0.507 335 N N 1.808 120.576 118.700 0.114 0.000 2.322 335 N HA -0.046 4.693 4.740 -0.002 0.000 0.216 335 N C -0.253 175.324 175.510 0.111 0.000 1.144 335 N CA -0.331 52.783 53.050 0.107 0.000 0.830 335 N CB -0.299 38.232 38.487 0.072 0.000 1.034 335 N HN 0.035 nan 8.380 nan 0.000 0.484 336 R N -0.010 120.584 120.500 0.157 0.000 3.038 336 R HA -0.120 4.218 4.340 -0.002 0.000 0.242 336 R C -2.198 174.214 176.300 0.187 0.000 0.866 336 R CA 0.336 56.566 56.100 0.217 0.000 0.601 336 R CB -1.629 28.755 30.300 0.140 0.000 1.107 336 R HN 0.486 nan 8.270 nan 0.000 0.492 337 P HA 0.067 nan 4.420 nan 0.000 0.278 337 P C -0.478 177.046 177.300 0.373 0.000 1.238 337 P CA -0.377 62.875 63.100 0.252 0.000 0.794 337 P CB 0.685 32.569 31.700 0.307 0.000 0.955 338 N N 1.921 120.805 118.700 0.306 0.000 2.497 338 N HA 0.056 4.795 4.740 -0.002 0.000 0.268 338 N C -0.522 175.205 175.510 0.360 0.000 1.171 338 N CA 0.414 53.661 53.050 0.328 0.000 0.948 338 N CB 0.429 39.035 38.487 0.199 0.000 1.069 338 N HN 0.541 nan 8.380 nan 0.000 0.460 339 W N 1.794 123.176 121.300 0.135 0.000 2.844 339 W HA 0.314 4.973 4.660 -0.002 0.000 0.340 339 W C -1.037 175.611 176.519 0.216 0.000 1.093 339 W CA -0.472 56.928 57.345 0.092 0.000 1.212 339 W CB 1.742 31.205 29.460 0.005 0.000 1.422 339 W HN 0.380 nan 8.180 nan 0.000 0.515 340 N N 2.398 121.066 118.700 -0.053 0.000 2.454 340 N HA 0.229 4.968 4.740 -0.002 0.000 0.291 340 N C -1.735 173.808 175.510 0.055 0.000 1.079 340 N CA -0.480 52.613 53.050 0.072 0.000 0.893 340 N CB 1.688 40.149 38.487 -0.044 0.000 1.512 340 N HN 0.392 nan 8.380 nan 0.000 0.497 341 H N -0.344 118.829 119.070 0.172 0.000 2.856 341 H HA 0.590 5.145 4.556 -0.002 0.000 0.355 341 H C -1.255 174.040 175.328 -0.054 0.000 1.079 341 H CA -0.577 55.539 56.048 0.113 0.000 1.240 341 H CB 1.317 31.363 29.762 0.473 0.000 1.701 341 H HN 0.410 nan 8.280 nan 0.000 0.527 342 T N 3.939 118.154 114.554 -0.566 0.000 2.807 342 T HA 0.506 4.855 4.350 -0.002 0.000 0.279 342 T C -1.166 173.296 174.700 -0.396 0.000 0.993 342 T CA -0.551 61.354 62.100 -0.325 0.000 0.970 342 T CB 0.267 69.024 68.868 -0.186 0.000 0.950 342 T HN 0.254 nan 8.240 nan 0.000 0.441 343 F N 2.794 122.793 119.950 0.083 0.000 2.422 343 F HA 0.577 5.102 4.527 -0.002 0.000 0.333 343 F C 0.273 176.043 175.800 -0.050 0.000 1.095 343 F CA -1.055 56.980 58.000 0.059 0.000 1.038 343 F CB 1.802 40.860 39.000 0.097 0.000 1.156 343 F HN 0.322 nan 8.300 nan 0.000 0.483 344 V N 5.190 125.161 119.914 0.096 0.000 2.348 344 V HA 0.201 4.320 4.120 -0.002 0.000 0.270 344 V C 0.034 176.068 176.094 -0.101 0.000 1.037 344 V CA -0.499 61.770 62.300 -0.052 0.000 0.872 344 V CB 0.614 32.372 31.823 -0.108 0.000 1.002 344 V HN 0.374 nan 8.190 nan 0.000 0.464 345 I N 5.941 126.354 120.570 -0.262 0.000 2.256 345 I HA 0.632 4.801 4.170 -0.002 0.000 0.294 345 I C 0.912 176.768 176.117 -0.435 0.000 1.127 345 I CA 0.627 61.678 61.300 -0.416 0.000 1.247 345 I CB -0.364 37.173 38.000 -0.771 0.000 1.460 345 I HN 0.829 nan 8.210 nan 0.000 0.511 346 G N 8.139 116.809 108.800 -0.216 0.000 2.480 346 G HA2 0.079 4.038 3.960 -0.002 0.000 0.109 346 G HA3 0.079 4.038 3.960 -0.002 0.000 0.109 346 G C -2.956 171.912 174.900 -0.053 0.000 1.172 346 G CA -0.660 44.356 45.100 -0.141 0.000 1.091 346 G HN 0.292 nan 8.290 nan 0.000 0.464 347 P HA 0.377 nan 4.420 nan 0.000 0.267 347 P C -0.563 176.770 177.300 0.054 0.000 1.205 347 P CA -0.087 63.030 63.100 0.028 0.000 0.765 347 P CB 0.184 31.896 31.700 0.020 0.000 0.828 348 Y N 2.896 123.184 120.300 -0.020 0.000 2.788 348 Y HA -0.094 4.455 4.550 -0.002 0.000 0.341 348 Y C 1.446 177.327 175.900 -0.031 0.000 1.258 348 Y CA 1.054 59.144 58.100 -0.018 0.000 1.503 348 Y CB 0.656 39.114 38.460 -0.003 0.000 1.325 348 Y HN 0.404 nan 8.280 nan 0.000 0.614 349 K N 1.293 121.281 120.400 -0.687 0.000 2.494 349 K HA 0.168 4.487 4.320 -0.002 0.000 0.201 349 K C -1.283 174.881 176.600 -0.726 0.000 1.338 349 K CA 0.659 56.659 56.287 -0.478 0.000 0.935 349 K CB 0.551 32.866 32.500 -0.308 0.000 1.514 349 K HN 0.853 nan 8.250 nan 0.000 0.490 350 D N -1.970 117.782 120.400 -1.079 0.000 2.710 350 D HA 0.123 4.762 4.640 -0.002 0.000 0.276 350 D C -0.246 175.632 176.300 -0.703 0.000 1.267 350 D CA -0.718 52.825 54.000 -0.761 0.000 0.772 350 D CB 0.877 41.451 40.800 -0.376 0.000 1.299 350 D HN -0.133 nan 8.370 nan 0.000 0.421 351 K N 0.053 120.183 120.400 -0.450 0.000 2.032 351 K HA -0.063 4.256 4.320 -0.002 0.000 0.209 351 K C 2.027 178.233 176.600 -0.656 0.000 1.048 351 K CA 1.662 57.652 56.287 -0.495 0.000 0.927 351 K CB -0.426 31.785 32.500 -0.482 0.000 0.712 351 K HN 0.477 nan 8.250 nan 0.000 0.441 352 A N 1.482 123.635 122.820 -1.112 0.000 1.986 352 A HA -0.175 4.144 4.320 -0.002 0.000 0.220 352 A C 1.976 179.307 177.584 -0.421 0.000 1.171 352 A CA 2.188 53.396 52.037 -1.380 0.000 0.640 352 A CB -0.449 17.899 19.000 -1.087 0.000 0.811 352 A HN 0.405 nan 8.150 nan 0.000 0.451 353 S N -1.807 113.725 115.700 -0.279 0.000 2.568 353 S HA 0.342 4.811 4.470 -0.002 0.000 0.232 353 S C 0.385 175.102 174.600 0.195 0.000 0.975 353 S CA 0.353 58.539 58.200 -0.024 0.000 0.949 353 S CB -0.096 62.992 63.200 -0.186 0.000 0.829 353 S HN 0.355 nan 8.310 nan 0.000 0.479 354 S N 1.223 117.018 115.700 0.159 0.000 2.474 354 S HA 0.493 4.962 4.470 -0.002 0.000 0.320 354 S C 0.934 175.719 174.600 0.309 0.000 1.067 354 S CA -0.814 57.516 58.200 0.217 0.000 1.127 354 S CB -0.242 63.102 63.200 0.241 0.000 0.971 354 S HN 0.434 nan 8.310 nan 0.000 0.472 355 I N 4.149 124.825 120.570 0.176 0.000 2.163 355 I HA -0.180 3.989 4.170 -0.002 0.000 0.243 355 I C 2.760 178.959 176.117 0.136 0.000 1.085 355 I CA 1.163 62.473 61.300 0.017 0.000 1.347 355 I CB -0.212 37.600 38.000 -0.314 0.000 1.044 355 I HN 0.623 nan 8.210 nan 0.000 0.408 356 R N -0.211 120.360 120.500 0.118 0.000 2.127 356 R HA -0.249 4.090 4.340 -0.002 0.000 0.238 356 R C 2.426 178.861 176.300 0.225 0.000 1.134 356 R CA 1.718 57.904 56.100 0.143 0.000 0.975 356 R CB -0.321 30.037 30.300 0.096 0.000 0.865 356 R HN 0.370 nan 8.270 nan 0.000 0.447 357 Y N 0.888 121.299 120.300 0.186 0.000 2.153 357 Y HA -0.155 4.394 4.550 -0.002 0.000 0.289 357 Y C 2.127 178.139 175.900 0.187 0.000 1.127 357 Y CA 1.657 59.870 58.100 0.187 0.000 1.131 357 Y CB 0.012 38.622 38.460 0.249 0.000 0.995 357 Y HN 0.090 nan 8.280 nan 0.000 0.505 358 Q N -0.738 119.291 119.800 0.383 0.000 2.170 358 Q HA -0.257 4.082 4.340 -0.002 0.000 0.203 358 Q C 2.099 178.183 176.000 0.140 0.000 0.976 358 Q CA 1.545 57.536 55.803 0.314 0.000 0.858 358 Q CB -0.558 28.450 28.738 0.450 0.000 0.907 358 Q HN 0.706 nan 8.270 nan 0.000 0.433 359 W N 1.837 123.125 121.300 -0.020 0.000 2.408 359 W HA -0.149 4.510 4.660 -0.002 0.000 0.311 359 W C 0.770 177.181 176.519 -0.180 0.000 1.190 359 W CA 1.273 58.557 57.345 -0.102 0.000 1.321 359 W CB -0.015 29.390 29.460 -0.092 0.000 1.143 359 W HN 0.133 nan 8.180 nan 0.000 0.501 360 D N 0.494 120.872 120.400 -0.036 0.000 2.219 360 D HA -0.115 4.524 4.640 -0.002 0.000 0.205 360 D C 1.405 177.531 176.300 -0.289 0.000 0.970 360 D CA 1.234 55.135 54.000 -0.164 0.000 0.851 360 D CB -0.166 40.587 40.800 -0.079 0.000 0.943 360 D HN 0.043 nan 8.370 nan 0.000 0.488 361 K N 0.699 120.882 120.400 -0.361 0.000 2.498 361 K HA 0.116 4.435 4.320 -0.002 0.000 0.207 361 K C 1.404 177.828 176.600 -0.293 0.000 1.033 361 K CA -0.126 55.959 56.287 -0.338 0.000 1.138 361 K CB 0.511 32.718 32.500 -0.489 0.000 0.860 361 K HN 0.276 nan 8.250 nan 0.000 0.490 362 R N -0.466 119.759 120.500 -0.459 0.000 2.285 362 R HA -0.074 4.265 4.340 -0.002 0.000 0.213 362 R C 0.211 176.171 176.300 -0.567 0.000 1.068 362 R CA 1.232 56.995 56.100 -0.562 0.000 1.004 362 R CB -0.137 29.647 30.300 -0.862 0.000 0.873 362 R HN 0.040 nan 8.270 nan 0.000 0.467 363 Y N 0.584 120.783 120.300 -0.168 0.000 2.485 363 Y HA 0.389 4.938 4.550 -0.002 0.000 0.260 363 Y C 0.330 176.171 175.900 -0.099 0.000 1.173 363 Y CA -0.773 57.249 58.100 -0.130 0.000 1.252 363 Y CB 0.595 38.974 38.460 -0.135 0.000 1.123 363 Y HN -0.047 nan 8.280 nan 0.000 0.524 364 I N 3.836 124.402 120.570 -0.007 0.000 2.479 364 I HA 0.159 4.328 4.170 -0.002 0.000 0.279 364 I C -1.350 174.746 176.117 -0.035 0.000 1.102 364 I CA -1.736 59.556 61.300 -0.013 0.000 1.196 364 I CB 1.142 39.128 38.000 -0.024 0.000 1.427 364 I HN -0.080 nan 8.210 nan 0.000 0.503 365 P HA -0.263 nan 4.420 nan 0.000 0.222 365 P C 1.402 178.654 177.300 -0.080 0.000 1.154 365 P CA 1.888 64.959 63.100 -0.047 0.000 0.874 365 P CB 0.160 31.844 31.700 -0.027 0.000 0.787 366 G N -0.785 107.976 108.800 -0.065 0.000 2.650 366 G HA2 -0.129 3.830 3.960 -0.002 0.000 0.214 366 G HA3 -0.129 3.830 3.960 -0.002 0.000 0.214 366 G C 1.493 176.330 174.900 -0.104 0.000 1.136 366 G CA 0.165 45.215 45.100 -0.085 0.000 0.789 366 G HN 0.230 nan 8.290 nan 0.000 0.536 367 E N -0.195 119.964 120.200 -0.067 0.000 2.340 367 E HA 0.028 4.377 4.350 -0.002 0.000 0.194 367 E C 1.169 177.721 176.600 -0.081 0.000 0.996 367 E CA -0.093 56.307 56.400 -0.001 0.000 0.869 367 E CB 0.302 30.058 29.700 0.093 0.000 0.835 367 E HN 0.190 nan 8.360 nan 0.000 0.493 368 V N 2.820 122.627 119.914 -0.179 0.000 2.341 368 V HA 0.040 4.159 4.120 -0.002 0.000 0.248 368 V C 0.295 175.982 176.094 -0.678 0.000 1.107 368 V CA 0.369 62.511 62.300 -0.264 0.000 1.069 368 V CB -0.457 31.260 31.823 -0.177 0.000 1.177 368 V HN 0.052 nan 8.190 nan 0.000 0.492 369 K N 5.493 125.253 120.400 -1.067 0.000 2.413 369 K HA 0.265 4.584 4.320 -0.002 0.000 0.204 369 K C 0.153 175.511 176.600 -2.070 0.000 1.041 369 K CA -0.179 54.998 56.287 -1.850 0.000 1.082 369 K CB 0.519 31.867 32.500 -1.919 0.000 0.871 369 K HN 0.685 nan 8.250 nan 0.000 0.535 370 W N -0.418 120.436 121.300 -0.744 0.000 4.482 370 W HA 0.217 4.876 4.660 -0.002 0.000 0.486 370 W C -0.555 175.264 176.519 -1.166 0.000 3.470 370 W CA -0.486 56.251 57.345 -1.014 0.000 1.139 370 W CB -0.645 28.597 29.460 -0.364 0.000 2.117 370 W HN -0.145 nan 8.180 nan 0.000 0.349 371 W N 2.945 124.237 121.300 -0.014 0.000 2.322 371 W HA 0.244 4.903 4.660 -0.002 0.000 0.307 371 W C 0.120 176.631 176.519 -0.014 0.000 1.220 371 W CA 0.045 57.394 57.345 0.006 0.000 1.210 371 W CB 0.385 29.976 29.460 0.219 0.000 1.223 371 W HN -0.190 nan 8.180 nan 0.000 0.511 372 D N 4.143 124.642 120.400 0.166 0.000 2.483 372 D HA 0.065 4.704 4.640 -0.002 0.000 0.220 372 D C 0.778 177.220 176.300 0.238 0.000 1.173 372 D CA 0.127 54.201 54.000 0.125 0.000 0.964 372 D CB 0.462 41.314 40.800 0.086 0.000 1.046 372 D HN 0.415 nan 8.370 nan 0.000 0.517 373 L N 2.776 124.112 121.223 0.188 0.000 2.353 373 L HA -0.117 4.222 4.340 -0.002 0.000 0.220 373 L C 1.976 178.885 176.870 0.065 0.000 1.133 373 L CA 0.387 55.334 54.840 0.180 0.000 0.798 373 L CB -0.235 41.918 42.059 0.158 0.000 0.922 373 L HN 0.392 nan 8.230 nan 0.000 0.445 374 N N -0.686 118.015 118.700 0.000 0.000 2.223 374 N HA -0.239 4.500 4.740 -0.002 0.000 0.185 374 N C 1.549 177.111 175.510 0.088 0.000 1.016 374 N CA 1.305 54.338 53.050 -0.029 0.000 0.863 374 N CB -0.228 38.252 38.487 -0.011 0.000 0.983 374 N HN 0.460 nan 8.380 nan 0.000 0.429 375 W N 2.440 123.763 121.300 0.038 0.000 2.358 375 W HA -0.178 4.481 4.660 -0.002 0.000 0.303 375 W C 2.536 179.080 176.519 0.041 0.000 1.208 375 W CA 2.448 59.834 57.345 0.068 0.000 1.274 375 W CB -0.632 28.932 29.460 0.175 0.000 1.138 375 W HN 0.102 nan 8.180 nan 0.000 0.515 376 T N -1.571 113.066 114.554 0.138 0.000 2.833 376 T HA -0.249 4.100 4.350 -0.002 0.000 0.269 376 T C 1.818 176.410 174.700 -0.180 0.000 1.054 376 T CA 1.834 63.902 62.100 -0.054 0.000 1.135 376 T CB -0.744 68.190 68.868 0.110 0.000 0.869 376 T HN 0.283 nan 8.240 nan 0.000 0.466 377 I N 1.971 122.490 120.570 -0.084 0.000 2.286 377 I HA -0.153 4.016 4.170 -0.002 0.000 0.245 377 I C 2.906 178.930 176.117 -0.155 0.000 1.104 377 I CA 1.631 62.881 61.300 -0.083 0.000 1.397 377 I CB -0.422 37.552 38.000 -0.043 0.000 1.072 377 I HN 0.392 nan 8.210 nan 0.000 0.417 378 Q N 0.698 120.374 119.800 -0.206 0.000 2.230 378 Q HA -0.232 4.107 4.340 -0.002 0.000 0.202 378 Q C 1.907 177.721 176.000 -0.309 0.000 0.963 378 Q CA 1.349 57.021 55.803 -0.218 0.000 0.866 378 Q CB -0.396 28.226 28.738 -0.192 0.000 0.931 378 Q HN 0.341 nan 8.270 nan 0.000 0.452 379 Q N 0.328 119.835 119.800 -0.488 0.000 2.096 379 Q HA 0.054 4.393 4.340 -0.002 0.000 0.197 379 Q C 1.010 176.824 176.000 -0.310 0.000 0.964 379 Q CA 1.799 57.284 55.803 -0.531 0.000 0.838 379 Q CB 0.245 28.423 28.738 -0.934 0.000 0.906 379 Q HN 0.610 nan 8.270 nan 0.000 0.444 380 N N -1.575 116.951 118.700 -0.289 0.000 2.239 380 N HA 0.244 4.983 4.740 -0.002 0.000 0.208 380 N C -0.187 175.224 175.510 -0.165 0.000 1.200 380 N CA 0.780 53.691 53.050 -0.232 0.000 0.895 380 N CB 1.633 39.884 38.487 -0.394 0.000 1.085 380 N HN 0.220 nan 8.380 nan 0.000 0.500 381 G N 1.382 110.101 108.800 -0.136 0.000 2.663 381 G HA2 -0.174 3.785 3.960 -0.002 0.000 0.686 381 G HA3 -0.174 3.785 3.960 -0.002 0.000 0.686 381 G C 0.242 175.122 174.900 -0.035 0.000 1.246 381 G CA -0.737 44.317 45.100 -0.075 0.000 0.795 381 G HN -0.025 nan 8.290 nan 0.000 0.627 382 L N 1.327 122.561 121.223 0.018 0.000 1.970 382 L HA -0.029 4.310 4.340 -0.002 0.000 0.212 382 L C 3.238 180.139 176.870 0.051 0.000 1.071 382 L CA 3.002 57.899 54.840 0.095 0.000 0.751 382 L CB -1.414 40.707 42.059 0.103 0.000 0.889 382 L HN 0.998 nan 8.230 nan 0.000 0.432 383 S N -1.463 114.239 115.700 0.004 0.000 2.365 383 S HA -0.243 4.226 4.470 -0.002 0.000 0.225 383 S C 2.000 176.551 174.600 -0.082 0.000 1.039 383 S CA 2.146 60.328 58.200 -0.030 0.000 1.033 383 S CB -0.235 62.947 63.200 -0.031 0.000 0.887 383 S HN 0.563 nan 8.310 nan 0.000 0.447 384 T N 2.428 116.917 114.554 -0.108 0.000 2.746 384 T HA -0.064 4.285 4.350 -0.002 0.000 0.267 384 T C 1.897 176.459 174.700 -0.230 0.000 1.039 384 T CA 1.556 63.556 62.100 -0.166 0.000 1.142 384 T CB -0.247 68.500 68.868 -0.202 0.000 0.866 384 T HN 0.302 nan 8.240 nan 0.000 0.444 385 M N 1.137 120.592 119.600 -0.241 0.000 2.099 385 M HA -0.009 4.469 4.480 -0.002 0.000 0.262 385 M C 2.324 178.381 176.300 -0.405 0.000 1.067 385 M CA 1.393 56.511 55.300 -0.303 0.000 1.124 385 M CB -1.330 31.198 32.600 -0.119 0.000 1.353 385 M HN 0.313 nan 8.290 nan 0.000 0.410 386 Q N 0.229 119.834 119.800 -0.324 0.000 2.030 386 Q HA -0.189 4.150 4.340 -0.002 0.000 0.204 386 Q C 1.862 177.695 176.000 -0.279 0.000 0.986 386 Q CA 1.877 57.464 55.803 -0.360 0.000 0.843 386 Q CB -0.326 28.325 28.738 -0.145 0.000 0.904 386 Q HN 0.654 nan 8.270 nan 0.000 0.420 387 N N 0.292 118.879 118.700 -0.188 0.000 2.120 387 N HA -0.188 4.551 4.740 -0.002 0.000 0.188 387 N C 1.610 177.027 175.510 -0.154 0.000 1.024 387 N CA 1.106 54.067 53.050 -0.149 0.000 0.852 387 N CB -0.145 38.272 38.487 -0.116 0.000 1.003 387 N HN 0.201 nan 8.380 nan 0.000 0.424 388 N N 1.269 119.874 118.700 -0.157 0.000 2.106 388 N HA -0.045 4.694 4.740 -0.002 0.000 0.188 388 N C 1.584 177.000 175.510 -0.156 0.000 1.029 388 N CA 0.833 53.822 53.050 -0.102 0.000 0.848 388 N CB -0.118 38.389 38.487 0.033 0.000 1.007 388 N HN 0.142 nan 8.380 nan 0.000 0.423 389 L N -0.142 120.924 121.223 -0.263 0.000 2.083 389 L HA -0.072 4.267 4.340 -0.002 0.000 0.209 389 L C 2.473 179.181 176.870 -0.270 0.000 1.083 389 L CA 1.153 55.798 54.840 -0.325 0.000 0.752 389 L CB -0.716 41.015 42.059 -0.546 0.000 0.899 389 L HN 0.284 nan 8.230 nan 0.000 0.433 390 A N 0.226 122.895 122.820 -0.251 0.000 1.933 390 A HA -0.198 4.121 4.320 -0.002 0.000 0.218 390 A C 2.394 179.899 177.584 -0.131 0.000 1.175 390 A CA 1.407 53.335 52.037 -0.181 0.000 0.628 390 A CB -0.410 18.498 19.000 -0.154 0.000 0.814 390 A HN 0.353 nan 8.150 nan 0.000 0.444 391 R N -0.468 119.958 120.500 -0.124 0.000 2.073 391 R HA -0.079 4.260 4.340 -0.002 0.000 0.229 391 R C 2.173 178.415 176.300 -0.096 0.000 1.120 391 R CA 1.527 57.572 56.100 -0.092 0.000 0.967 391 R CB -0.700 29.549 30.300 -0.084 0.000 0.862 391 R HN 0.600 nan 8.270 nan 0.000 0.436 392 V N -0.869 118.964 119.914 -0.136 0.000 2.548 392 V HA -0.045 4.074 4.120 -0.002 0.000 0.249 392 V C 1.674 177.701 176.094 -0.112 0.000 1.055 392 V CA 1.469 63.674 62.300 -0.158 0.000 1.065 392 V CB -0.401 31.299 31.823 -0.205 0.000 0.681 392 V HN 0.179 nan 8.190 nan 0.000 0.462 393 L N 0.296 121.444 121.223 -0.124 0.000 2.592 393 L HA 0.288 4.627 4.340 -0.002 0.000 0.227 393 L C 1.500 178.334 176.870 -0.060 0.000 1.127 393 L CA -0.091 54.686 54.840 -0.105 0.000 0.884 393 L CB -0.282 41.697 42.059 -0.133 0.000 1.065 393 L HN 0.291 nan 8.230 nan 0.000 0.457 394 R N 2.208 122.687 120.500 -0.036 0.000 2.484 394 R HA 0.101 4.440 4.340 -0.002 0.000 0.293 394 R C -2.203 174.113 176.300 0.027 0.000 1.023 394 R CA -1.207 54.888 56.100 -0.009 0.000 1.037 394 R CB 0.326 30.625 30.300 -0.002 0.000 0.951 394 R HN -0.120 nan 8.270 nan 0.000 0.418 395 P HA -0.033 nan 4.420 nan 0.000 0.266 395 P C -1.240 176.103 177.300 0.071 0.000 1.195 395 P CA -0.132 62.990 63.100 0.036 0.000 0.768 395 P CB 0.837 32.548 31.700 0.018 0.000 0.838 396 V N 4.927 124.907 119.914 0.110 0.000 2.487 396 V HA 0.468 4.587 4.120 -0.002 0.000 0.298 396 V C 0.302 176.472 176.094 0.127 0.000 1.028 396 V CA -0.554 61.831 62.300 0.141 0.000 0.860 396 V CB 1.610 33.578 31.823 0.241 0.000 0.991 396 V HN 0.473 nan 8.190 nan 0.000 0.427 397 R N 2.507 123.065 120.500 0.098 0.000 2.740 397 R HA 0.884 5.223 4.340 -0.002 0.000 0.282 397 R C -0.760 175.594 176.300 0.090 0.000 0.969 397 R CA -0.696 55.460 56.100 0.092 0.000 0.918 397 R CB 2.512 32.847 30.300 0.058 0.000 1.175 397 R HN 0.787 nan 8.270 nan 0.000 0.464 398 A N 0.877 123.758 122.820 0.101 0.000 2.355 398 A HA 0.683 5.002 4.320 -0.002 0.000 0.317 398 A C -0.103 177.512 177.584 0.052 0.000 1.094 398 A CA -0.683 51.400 52.037 0.077 0.000 0.764 398 A CB 1.622 20.686 19.000 0.107 0.000 1.230 398 A HN 0.766 nan 8.150 nan 0.000 0.448 399 G N 0.882 109.704 108.800 0.035 0.000 2.467 399 G HA2 0.511 4.470 3.960 -0.002 0.000 0.257 399 G HA3 0.511 4.470 3.960 -0.002 0.000 0.257 399 G C -0.444 174.492 174.900 0.059 0.000 1.227 399 G CA -0.180 44.946 45.100 0.044 0.000 0.835 399 G HN 0.506 nan 8.290 nan 0.000 0.556 400 I N 1.871 122.498 120.570 0.095 0.000 2.468 400 I HA 0.363 4.532 4.170 -0.002 0.000 0.285 400 I C 0.479 176.741 176.117 0.243 0.000 1.039 400 I CA -0.465 60.908 61.300 0.122 0.000 1.074 400 I CB 1.052 39.019 38.000 -0.056 0.000 1.228 400 I HN 0.687 nan 8.210 nan 0.000 0.436 401 T N 1.777 116.433 114.554 0.169 0.000 2.773 401 T HA 1.012 5.361 4.350 -0.002 0.000 0.278 401 T C -0.025 174.528 174.700 -0.246 0.000 1.011 401 T CA -0.642 61.386 62.100 -0.120 0.000 1.014 401 T CB 2.813 71.641 68.868 -0.067 0.000 1.293 401 T HN 1.050 nan 8.240 nan 0.000 0.554 402 G N -0.223 108.229 108.800 -0.581 0.000 2.359 402 G HA2 0.376 4.335 3.960 -0.002 0.000 0.293 402 G HA3 0.376 4.335 3.960 -0.002 0.000 0.293 402 G C -2.317 172.514 174.900 -0.116 0.000 1.300 402 G CA -0.826 44.157 45.100 -0.195 0.000 0.888 402 G HN 0.823 nan 8.290 nan 0.000 0.541 403 D N -0.485 120.066 120.400 0.251 0.000 2.217 403 D HA 0.668 5.307 4.640 -0.002 0.000 0.248 403 D C -1.132 175.497 176.300 0.549 0.000 1.008 403 D CA 0.055 54.262 54.000 0.345 0.000 0.914 403 D CB 2.489 43.391 40.800 0.170 0.000 1.182 403 D HN 0.295 nan 8.370 nan 0.000 0.451 404 F N 0.969 121.083 119.950 0.273 0.000 2.551 404 F HA 0.447 4.973 4.527 -0.002 0.000 0.316 404 F C -0.932 174.744 175.800 -0.207 0.000 1.089 404 F CA -0.425 57.597 58.000 0.036 0.000 0.915 404 F CB 1.625 40.642 39.000 0.029 0.000 1.186 404 F HN 0.299 nan 8.300 nan 0.000 0.456 405 S N 3.749 118.837 115.700 -1.019 0.000 2.535 405 S HA 0.964 5.433 4.470 -0.002 0.000 0.272 405 S C -1.345 172.749 174.600 -0.845 0.000 1.149 405 S CA -0.360 57.407 58.200 -0.721 0.000 0.888 405 S CB 1.283 64.282 63.200 -0.335 0.000 1.110 405 S HN 1.525 nan 8.310 nan 0.000 0.463 406 A N 1.094 123.618 122.820 -0.494 0.000 2.608 406 A HA 0.873 5.192 4.320 -0.002 0.000 0.292 406 A C -1.383 176.156 177.584 -0.076 0.000 1.066 406 A CA -0.623 51.255 52.037 -0.266 0.000 0.676 406 A CB 1.724 20.589 19.000 -0.225 0.000 1.277 406 A HN 1.066 nan 8.150 nan 0.000 0.413 407 E N 0.255 120.445 120.200 -0.017 0.000 2.308 407 E HA 0.693 5.042 4.350 -0.002 0.000 0.275 407 E C -0.870 175.769 176.600 0.065 0.000 0.890 407 E CA -0.159 56.259 56.400 0.030 0.000 0.754 407 E CB 1.878 31.577 29.700 -0.002 0.000 1.207 407 E HN 1.234 nan 8.360 nan 0.000 0.426 408 S N 3.109 118.881 115.700 0.121 0.000 2.596 408 S HA 0.493 4.962 4.470 -0.002 0.000 0.270 408 S C -1.132 173.564 174.600 0.160 0.000 1.155 408 S CA -1.061 57.230 58.200 0.152 0.000 0.827 408 S CB 1.928 65.264 63.200 0.227 0.000 1.130 408 S HN 0.460 nan 8.310 nan 0.000 0.467 409 Q N 0.631 120.493 119.800 0.104 0.000 2.345 409 Q HA 0.774 5.113 4.340 -0.002 0.000 0.268 409 Q C -1.282 174.855 176.000 0.230 0.000 1.054 409 Q CA -0.517 55.257 55.803 -0.049 0.000 0.835 409 Q CB 2.119 30.595 28.738 -0.437 0.000 1.339 409 Q HN 0.856 nan 8.270 nan 0.000 0.447 410 F N -1.823 118.321 119.950 0.324 0.000 2.744 410 F HA 0.768 5.294 4.527 -0.002 0.000 0.311 410 F C -1.695 174.356 175.800 0.418 0.000 1.144 410 F CA -1.391 56.870 58.000 0.434 0.000 0.938 410 F CB 0.596 39.785 39.000 0.315 0.000 1.292 410 F HN 0.506 nan 8.300 nan 0.000 0.444 411 A N 0.985 124.136 122.820 0.551 0.000 2.306 411 A HA 0.883 5.202 4.320 -0.002 0.000 0.330 411 A C 0.250 178.111 177.584 0.460 0.000 1.146 411 A CA -0.249 51.942 52.037 0.256 0.000 0.827 411 A CB 0.639 19.592 19.000 -0.079 0.000 1.178 411 A HN 1.568 nan 8.150 nan 0.000 0.490 412 G N -0.098 108.934 108.800 0.386 0.000 2.510 412 G HA2 0.388 4.346 3.960 -0.002 0.000 0.280 412 G HA3 0.388 4.346 3.960 -0.002 0.000 0.280 412 G C -0.093 174.939 174.900 0.220 0.000 1.386 412 G CA -0.848 44.502 45.100 0.415 0.000 1.047 412 G HN 0.877 nan 8.290 nan 0.000 0.527 413 N N -0.845 117.957 118.700 0.169 0.000 2.508 413 N HA 0.143 4.882 4.740 -0.002 0.000 0.264 413 N C -0.067 175.485 175.510 0.071 0.000 1.216 413 N CA -0.236 52.879 53.050 0.110 0.000 0.943 413 N CB 1.305 39.844 38.487 0.086 0.000 1.113 413 N HN 0.226 nan 8.380 nan 0.000 0.447 414 I N 2.134 122.738 120.570 0.057 0.000 2.483 414 I HA -0.037 4.132 4.170 -0.002 0.000 0.291 414 I C 0.391 176.517 176.117 0.016 0.000 1.112 414 I CA 0.535 61.851 61.300 0.026 0.000 1.350 414 I CB -0.222 37.796 38.000 0.031 0.000 1.419 414 I HN 0.403 nan 8.210 nan 0.000 0.523 415 E N 7.399 127.597 120.200 -0.004 0.000 2.248 415 E HA 0.663 5.012 4.350 -0.002 0.000 0.272 415 E C -0.470 176.110 176.600 -0.034 0.000 1.008 415 E CA -0.791 55.604 56.400 -0.009 0.000 0.856 415 E CB 2.398 32.092 29.700 -0.010 0.000 1.120 415 E HN 0.531 nan 8.360 nan 0.000 0.397 416 I N -2.248 118.306 120.570 -0.026 0.000 2.828 416 I HA 0.759 4.928 4.170 -0.002 0.000 0.302 416 I C -0.046 176.049 176.117 -0.037 0.000 1.101 416 I CA -0.927 60.350 61.300 -0.038 0.000 1.031 416 I CB 2.115 40.110 38.000 -0.008 0.000 1.231 416 I HN 0.559 nan 8.210 nan 0.000 0.427 417 G N 2.157 110.924 108.800 -0.055 0.000 2.887 417 G HA2 0.697 4.656 3.960 -0.002 0.000 0.277 417 G HA3 0.697 4.656 3.960 -0.002 0.000 0.277 417 G C -0.616 174.285 174.900 0.001 0.000 1.346 417 G CA -0.725 44.352 45.100 -0.037 0.000 1.058 417 G HN 1.018 nan 8.290 nan 0.000 0.535 418 A N 1.323 124.152 122.820 0.015 0.000 2.548 418 A HA 0.478 4.797 4.320 -0.002 0.000 0.247 418 A C -1.632 175.997 177.584 0.074 0.000 1.067 418 A CA -0.632 51.429 52.037 0.040 0.000 0.757 418 A CB -0.448 18.575 19.000 0.039 0.000 0.996 418 A HN 0.448 nan 8.150 nan 0.000 0.504 419 P HA 0.202 nan 4.420 nan 0.000 0.268 419 P C -0.652 176.715 177.300 0.112 0.000 1.204 419 P CA 0.130 63.292 63.100 0.104 0.000 0.768 419 P CB 0.792 32.535 31.700 0.072 0.000 0.842 420 V N 5.805 125.809 119.914 0.150 0.000 2.513 420 V HA 0.376 4.495 4.120 -0.002 0.000 0.299 420 V C -1.677 174.438 176.094 0.035 0.000 1.035 420 V CA -2.080 60.284 62.300 0.106 0.000 0.889 420 V CB 1.740 33.658 31.823 0.159 0.000 0.988 420 V HN 0.596 nan 8.190 nan 0.000 0.440 421 P HA 0.554 nan 4.420 nan 0.000 0.279 421 P C -1.507 175.762 177.300 -0.052 0.000 1.282 421 P CA -0.254 62.836 63.100 -0.015 0.000 0.788 421 P CB 1.284 32.979 31.700 -0.008 0.000 1.139 422 L N -4.529 116.663 121.223 -0.052 0.000 2.869 422 L HA 0.917 5.255 4.340 -0.002 0.000 0.265 422 L C -1.288 175.550 176.870 -0.054 0.000 1.011 422 L CA -1.209 53.587 54.840 -0.074 0.000 0.913 422 L CB 0.599 42.594 42.059 -0.106 0.000 1.490 422 L HN 0.638 nan 8.230 nan 0.000 0.410 442 R N 4.106 124.571 120.500 -0.059 0.000 2.732 442 R HA 0.925 5.264 4.340 -0.002 0.000 0.278 442 R C -1.425 174.880 176.300 0.007 0.000 0.976 442 R CA -0.927 55.157 56.100 -0.027 0.000 0.963 442 R CB 1.646 31.932 30.300 -0.024 0.000 1.150 442 R HN 0.515 nan 8.270 nan 0.000 0.478 443 L N 1.519 122.754 121.223 0.019 0.000 2.334 443 L HA 0.413 4.751 4.340 -0.002 0.000 0.275 443 L C 0.016 176.917 176.870 0.052 0.000 1.036 443 L CA -0.599 54.267 54.840 0.044 0.000 0.807 443 L CB 1.818 43.899 42.059 0.037 0.000 1.231 443 L HN 0.763 nan 8.230 nan 0.000 0.438 444 E N 4.096 124.348 120.200 0.088 0.000 3.651 444 E HA 0.379 4.728 4.350 -0.002 0.000 0.220 444 E C -1.082 175.582 176.600 0.107 0.000 1.222 444 E CA 0.005 56.462 56.400 0.095 0.000 1.114 444 E CB 1.041 30.812 29.700 0.119 0.000 1.278 444 E HN 0.441 nan 8.360 nan 0.000 0.412 445 I N 2.310 122.914 120.570 0.057 0.000 2.495 445 I HA 0.266 4.435 4.170 -0.002 0.000 0.277 445 I C -2.380 173.742 176.117 0.008 0.000 1.045 445 I CA -2.149 59.166 61.300 0.024 0.000 1.135 445 I CB 1.229 39.231 38.000 0.003 0.000 1.241 445 I HN -0.010 nan 8.210 nan 0.000 0.469 446 P HA 0.137 nan 4.420 nan 0.000 0.264 446 P C -0.840 176.446 177.300 -0.023 0.000 1.193 446 P CA 0.138 63.236 63.100 -0.004 0.000 0.763 446 P CB 0.487 32.186 31.700 -0.002 0.000 0.810 447 L N 3.063 124.276 121.223 -0.018 0.000 2.366 447 L HA 0.240 4.579 4.340 -0.002 0.000 0.266 447 L C 0.334 177.192 176.870 -0.019 0.000 1.010 447 L CA -0.543 54.281 54.840 -0.027 0.000 0.879 447 L CB 1.146 43.198 42.059 -0.012 0.000 1.228 447 L HN 0.303 nan 8.230 nan 0.000 0.439 448 D N 2.719 123.100 120.400 -0.031 0.000 2.398 448 D HA 0.116 4.755 4.640 -0.002 0.000 0.250 448 D C 1.117 177.411 176.300 -0.010 0.000 1.287 448 D CA 0.172 54.160 54.000 -0.021 0.000 0.992 448 D CB 1.471 42.253 40.800 -0.030 0.000 1.071 448 D HN 0.641 nan 8.370 nan 0.000 0.514 449 A N 4.215 127.037 122.820 0.004 0.000 1.903 449 A HA -0.286 4.033 4.320 -0.002 0.000 0.219 449 A C 2.025 179.623 177.584 0.023 0.000 1.191 449 A CA 1.534 53.582 52.037 0.019 0.000 0.638 449 A CB -0.326 18.688 19.000 0.023 0.000 0.823 449 A HN 0.668 nan 8.150 nan 0.000 0.451 450 Q N -1.295 118.514 119.800 0.014 0.000 2.050 450 Q HA -0.207 4.132 4.340 -0.002 0.000 0.202 450 Q C 2.255 178.265 176.000 0.016 0.000 0.980 450 Q CA 1.565 57.377 55.803 0.016 0.000 0.840 450 Q CB -0.203 28.541 28.738 0.009 0.000 0.898 450 Q HN 0.871 nan 8.270 nan 0.000 0.424 451 E N 0.828 121.030 120.200 0.003 0.000 2.051 451 E HA -0.201 4.148 4.350 -0.002 0.000 0.192 451 E C 2.055 178.662 176.600 0.012 0.000 0.991 451 E CA 0.759 57.158 56.400 -0.003 0.000 0.799 451 E CB -0.041 29.645 29.700 -0.025 0.000 0.748 451 E HN 0.284 nan 8.360 nan 0.000 0.449 452 L N 0.391 121.618 121.223 0.007 0.000 2.012 452 L HA -0.199 4.140 4.340 -0.002 0.000 0.210 452 L C 2.831 179.786 176.870 0.141 0.000 1.073 452 L CA 1.395 56.263 54.840 0.045 0.000 0.748 452 L CB -0.562 41.512 42.059 0.024 0.000 0.891 452 L HN 0.189 nan 8.230 nan 0.000 0.431 453 S N -0.100 115.657 115.700 0.095 0.000 2.399 453 S HA -0.133 4.335 4.470 -0.002 0.000 0.231 453 S C 1.941 176.585 174.600 0.073 0.000 1.022 453 S CA 1.324 59.577 58.200 0.088 0.000 0.983 453 S CB -0.370 62.864 63.200 0.056 0.000 0.803 453 S HN 0.549 nan 8.310 nan 0.000 0.480 454 G N 0.762 109.597 108.800 0.059 0.000 2.448 454 G HA2 -0.034 3.925 3.960 -0.002 0.000 0.218 454 G HA3 -0.034 3.925 3.960 -0.002 0.000 0.218 454 G C 1.149 176.086 174.900 0.062 0.000 1.135 454 G CA 0.388 45.514 45.100 0.044 0.000 0.784 454 G HN 0.466 nan 8.290 nan 0.000 0.543 455 L N 0.319 121.609 121.223 0.112 0.000 2.492 455 L HA 0.287 4.625 4.340 -0.002 0.000 0.223 455 L C 2.135 179.116 176.870 0.185 0.000 1.132 455 L CA 1.014 55.961 54.840 0.178 0.000 0.850 455 L CB -0.489 41.718 42.059 0.246 0.000 0.966 455 L HN 0.446 nan 8.230 nan 0.000 0.454 456 G N -1.692 107.179 108.800 0.119 0.000 2.163 456 G HA2 -0.258 3.701 3.960 -0.002 0.000 0.213 456 G HA3 -0.258 3.701 3.960 -0.002 0.000 0.213 456 G C 0.091 174.902 174.900 -0.148 0.000 0.991 456 G CA -0.428 44.646 45.100 -0.044 0.000 0.653 456 G HN 0.157 nan 8.290 nan 0.000 0.518 457 F N 2.559 122.528 119.950 0.032 0.000 2.313 457 F HA 0.495 5.021 4.527 -0.002 0.000 0.369 457 F C 0.527 176.372 175.800 0.074 0.000 1.109 457 F CA -1.150 56.892 58.000 0.071 0.000 1.132 457 F CB 0.737 39.736 39.000 -0.003 0.000 1.291 457 F HN -0.069 nan 8.300 nan 0.000 0.496 458 N N 1.738 120.558 118.700 0.200 0.000 2.485 458 N HA 0.221 4.960 4.740 -0.002 0.000 0.280 458 N C -0.242 175.360 175.510 0.155 0.000 1.205 458 N CA -0.791 52.344 53.050 0.142 0.000 0.959 458 N CB 0.758 39.291 38.487 0.077 0.000 1.206 458 N HN 0.532 nan 8.380 nan 0.000 0.545 459 N N -0.843 117.922 118.700 0.108 0.000 2.699 459 N HA -0.195 4.544 4.740 -0.002 0.000 0.256 459 N C -0.588 175.004 175.510 0.136 0.000 0.993 459 N CA 0.087 53.195 53.050 0.096 0.000 0.759 459 N CB -0.731 37.798 38.487 0.070 0.000 0.906 459 N HN 0.258 nan 8.380 nan 0.000 0.541 460 V N 0.578 120.580 119.914 0.147 0.000 2.432 460 V HA 0.689 4.808 4.120 -0.002 0.000 0.275 460 V C 0.227 176.384 176.094 0.106 0.000 1.043 460 V CA 0.291 62.692 62.300 0.168 0.000 0.925 460 V CB 1.483 33.394 31.823 0.146 0.000 0.985 460 V HN 0.382 nan 8.190 nan 0.000 0.466 461 S N 6.699 122.465 115.700 0.111 0.000 2.564 461 S HA 0.734 5.202 4.470 -0.002 0.000 0.274 461 S C -1.229 173.416 174.600 0.075 0.000 1.124 461 S CA -0.915 57.331 58.200 0.077 0.000 0.869 461 S CB 1.700 64.941 63.200 0.068 0.000 1.105 461 S HN 0.759 nan 8.310 nan 0.000 0.472 462 L N 2.223 123.479 121.223 0.055 0.000 2.325 462 L HA 0.665 5.004 4.340 -0.002 0.000 0.281 462 L C -0.519 176.381 176.870 0.050 0.000 1.004 462 L CA -0.278 54.593 54.840 0.051 0.000 0.823 462 L CB 1.959 44.038 42.059 0.035 0.000 1.236 462 L HN 0.826 nan 8.230 nan 0.000 0.415 463 S N 1.946 117.681 115.700 0.058 0.000 2.599 463 S HA 0.722 5.191 4.470 -0.002 0.000 0.294 463 S C -0.681 173.962 174.600 0.071 0.000 1.094 463 S CA -0.675 57.561 58.200 0.060 0.000 0.931 463 S CB 2.646 65.882 63.200 0.060 0.000 1.093 463 S HN 0.211 nan 8.310 nan 0.000 0.488 464 V N 2.254 122.216 119.914 0.080 0.000 2.487 464 V HA 0.789 4.908 4.120 -0.002 0.000 0.298 464 V C -0.287 175.909 176.094 0.171 0.000 1.028 464 V CA -0.596 61.775 62.300 0.119 0.000 0.860 464 V CB 1.328 33.195 31.823 0.073 0.000 0.991 464 V HN 1.085 nan 8.190 nan 0.000 0.427 465 T N 3.029 117.711 114.554 0.213 0.000 2.993 465 T HA 0.567 4.916 4.350 -0.002 0.000 0.312 465 T C -3.117 171.628 174.700 0.076 0.000 1.115 465 T CA -2.023 60.177 62.100 0.167 0.000 1.027 465 T CB 2.390 71.305 68.868 0.078 0.000 1.116 465 T HN 0.443 nan 8.240 nan 0.000 0.464 466 P HA 0.238 nan 4.420 nan 0.000 0.265 466 P C 0.609 177.739 177.300 -0.283 0.000 1.187 466 P CA 0.009 62.769 63.100 -0.567 0.000 0.766 466 P CB 0.188 31.629 31.700 -0.432 0.000 0.820 467 A N 0.000 122.643 122.820 -0.295 0.000 2.254 467 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 467 A CA 0.000 51.954 52.037 -0.138 0.000 0.836 467 A CB 0.000 18.932 19.000 -0.114 0.000 0.831 467 A HN 0.000 nan 8.150 nan 0.000 0.486