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 3eej_1_B DATA FIRST_RESID 3 DATA SEQUENCE KVPVVGIVAA LLPEMGIGFQ GNLPWRLAKE MKYFREVTTL TNDNSKQNVV DATA SEQUENCE IMGRKTWESI PQKFRPLPKR INVVVSRSFD GELRKVEDGI YHSNSLRNCL DATA SEQUENCE TALQSSLANE NKIERIYIIG GGEIYRQSMD LADHWLITKI MPLPETTIPQ DATA SEQUENCE MDTFLQKQEL EQRFYDNSDK LVDFLPSSIQ LEGRLTSQEW NGELVKGLPV DATA SEQUENCE QEKGYQFYFT LYTKKLEHHH HHHHH 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.592 176.600 -0.014 0.000 0.988 3 K CA 0.000 56.283 56.287 -0.007 0.000 0.838 3 K CB 0.000 32.497 32.500 -0.006 0.000 1.064 4 V N 4.640 124.538 119.914 -0.027 0.000 2.572 4 V HA 0.222 4.343 4.120 0.001 0.000 0.291 4 V C -2.223 173.846 176.094 -0.041 0.000 1.039 4 V CA -1.084 61.190 62.300 -0.044 0.000 1.055 4 V CB 0.756 32.544 31.823 -0.058 0.000 0.969 4 V HN 0.119 nan 8.190 nan 0.000 0.482 5 P HA 0.173 nan 4.420 nan 0.000 0.271 5 P C -0.790 176.472 177.300 -0.063 0.000 1.216 5 P CA -0.074 63.028 63.100 0.003 0.000 0.771 5 P CB 0.559 32.296 31.700 0.063 0.000 0.864 6 V N 4.712 124.604 119.914 -0.036 0.000 2.350 6 V HA 0.296 4.417 4.120 0.001 0.000 0.276 6 V C 0.103 176.139 176.094 -0.096 0.000 1.028 6 V CA -0.417 61.826 62.300 -0.095 0.000 0.860 6 V CB 1.584 33.364 31.823 -0.072 0.000 0.990 6 V HN 0.232 nan 8.190 nan 0.000 0.453 7 V N 3.878 123.687 119.914 -0.175 0.000 2.483 7 V HA 0.677 4.798 4.120 0.001 0.000 0.297 7 V C 0.659 176.662 176.094 -0.151 0.000 1.027 7 V CA -0.515 61.721 62.300 -0.107 0.000 0.855 7 V CB 1.859 33.693 31.823 0.017 0.000 0.995 7 V HN 0.908 nan 8.190 nan 0.000 0.424 8 G N 3.755 112.250 108.800 -0.509 0.000 2.372 8 G HA2 0.650 4.611 3.960 0.001 0.000 0.283 8 G HA3 0.650 4.611 3.960 0.001 0.000 0.283 8 G C -0.911 174.021 174.900 0.053 0.000 1.177 8 G CA -0.273 44.465 45.100 -0.602 0.000 0.842 8 G HN 0.740 nan 8.290 nan 0.000 0.503 9 I N 2.003 122.781 120.570 0.346 0.000 2.569 9 I HA 0.714 4.884 4.170 0.001 0.000 0.290 9 I C -1.211 175.169 176.117 0.437 0.000 1.088 9 I CA -0.885 60.674 61.300 0.432 0.000 1.047 9 I CB 2.043 40.307 38.000 0.440 0.000 1.237 9 I HN 0.477 nan 8.210 nan 0.000 0.421 10 V N 6.260 126.365 119.914 0.317 0.000 3.167 10 V HA 0.835 4.956 4.120 0.001 0.000 0.293 10 V C -1.399 174.781 176.094 0.143 0.000 1.379 10 V CA -0.163 62.243 62.300 0.176 0.000 1.019 10 V CB 2.203 33.917 31.823 -0.182 0.000 1.115 10 V HN 0.891 nan 8.190 nan 0.000 0.442 11 A N 4.328 127.230 122.820 0.135 0.000 2.273 11 A HA 0.997 5.318 4.320 0.001 0.000 0.315 11 A C -0.155 177.532 177.584 0.171 0.000 1.256 11 A CA 0.129 52.240 52.037 0.123 0.000 0.851 11 A CB 1.091 20.214 19.000 0.204 0.000 1.172 11 A HN 2.083 nan 8.150 nan 0.000 0.508 12 A N 2.291 125.118 122.820 0.011 0.000 2.386 12 A HA 0.698 5.018 4.320 0.001 0.000 0.311 12 A C -0.985 176.543 177.584 -0.094 0.000 1.068 12 A CA -0.506 51.553 52.037 0.036 0.000 0.743 12 A CB 1.064 20.035 19.000 -0.048 0.000 1.258 12 A HN 1.143 nan 8.150 nan 0.000 0.429 13 L N 2.650 123.872 121.223 -0.002 0.000 2.290 13 L HA 0.472 4.813 4.340 0.001 0.000 0.284 13 L C -0.366 176.507 176.870 0.004 0.000 1.078 13 L CA -0.097 54.687 54.840 -0.094 0.000 0.815 13 L CB 0.547 42.644 42.059 0.063 0.000 1.162 13 L HN 0.656 nan 8.230 nan 0.000 0.435 14 L N 6.700 127.890 121.223 -0.055 0.000 2.439 14 L HA 0.356 4.697 4.340 0.001 0.000 0.261 14 L C -1.256 175.777 176.870 0.272 0.000 1.153 14 L CA -1.406 53.482 54.840 0.080 0.000 0.808 14 L CB 0.353 42.428 42.059 0.027 0.000 1.126 14 L HN 0.555 nan 8.230 nan 0.000 0.460 15 P HA -0.005 nan 4.420 nan 0.000 0.239 15 P C 0.616 177.990 177.300 0.124 0.000 1.188 15 P CA 0.617 63.844 63.100 0.211 0.000 0.794 15 P CB 0.421 32.216 31.700 0.159 0.000 0.937 16 E N -0.045 120.245 120.200 0.150 0.000 2.427 16 E HA 0.083 4.434 4.350 0.001 0.000 0.196 16 E C 0.973 177.713 176.600 0.233 0.000 1.028 16 E CA 0.023 56.510 56.400 0.145 0.000 0.864 16 E CB -0.464 29.336 29.700 0.168 0.000 0.813 16 E HN 0.265 nan 8.360 nan 0.000 0.514 17 M N -0.031 119.678 119.600 0.182 0.000 2.427 17 M HA -0.145 4.336 4.480 0.001 0.000 0.204 17 M C 0.454 176.871 176.300 0.196 0.000 0.413 17 M CA 0.644 56.016 55.300 0.120 0.000 0.507 17 M CB -1.889 30.713 32.600 0.002 0.000 1.823 17 M HN 0.071 nan 8.290 nan 0.000 0.859 18 G N 1.107 110.043 108.800 0.226 0.000 2.398 18 G HA2 0.446 4.407 3.960 0.001 0.000 0.246 18 G HA3 0.446 4.407 3.960 0.001 0.000 0.246 18 G C 0.779 175.659 174.900 -0.033 0.000 1.289 18 G CA -0.043 44.986 45.100 -0.118 0.000 0.869 18 G HN 0.822 nan 8.290 nan 0.000 0.543 19 I N -0.112 120.340 120.570 -0.196 0.000 4.526 19 I HA 0.546 4.716 4.170 0.001 0.000 0.330 19 I C 0.639 176.577 176.117 -0.300 0.000 1.323 19 I CA -0.200 61.039 61.300 -0.102 0.000 1.218 19 I CB 0.903 38.906 38.000 0.005 0.000 1.233 19 I HN 0.573 nan 8.210 nan 0.000 0.430 20 G N 1.039 109.644 108.800 -0.324 0.000 2.703 20 G HA2 0.564 4.525 3.960 0.001 0.000 0.294 20 G HA3 0.564 4.525 3.960 0.001 0.000 0.294 20 G C -2.300 172.521 174.900 -0.132 0.000 1.451 20 G CA -0.433 44.508 45.100 -0.264 0.000 0.869 20 G HN 0.048 nan 8.290 nan 0.000 0.516 21 F N 0.786 120.576 119.950 -0.267 0.000 2.588 21 F HA 0.460 4.988 4.527 0.002 0.000 0.318 21 F C 0.507 176.222 175.800 -0.143 0.000 1.155 21 F CA -0.528 57.363 58.000 -0.182 0.000 0.967 21 F CB 1.918 40.823 39.000 -0.159 0.000 1.236 21 F HN 0.703 nan 8.300 nan 0.000 0.455 22 Q N 4.463 123.862 119.800 -0.669 0.000 2.434 22 Q HA -0.207 4.134 4.340 0.001 0.000 0.299 22 Q C 1.052 176.868 176.000 -0.306 0.000 1.286 22 Q CA 1.236 56.686 55.803 -0.589 0.000 0.872 22 Q CB -1.615 26.609 28.738 -0.856 0.000 1.193 22 Q HN 1.603 nan 8.270 nan 0.000 0.466 23 G N -1.184 107.483 108.800 -0.222 0.000 2.176 23 G HA2 -0.271 3.690 3.960 0.001 0.000 0.253 23 G HA3 -0.271 3.690 3.960 0.001 0.000 0.253 23 G C -0.039 174.769 174.900 -0.153 0.000 0.979 23 G CA 0.219 45.223 45.100 -0.159 0.000 0.641 23 G HN 0.404 nan 8.290 nan 0.000 0.530 24 N N -0.680 117.917 118.700 -0.172 0.000 2.405 24 N HA 0.575 5.316 4.740 0.001 0.000 0.285 24 N C 0.228 175.583 175.510 -0.258 0.000 1.262 24 N CA -0.761 52.178 53.050 -0.185 0.000 0.773 24 N CB 1.310 39.706 38.487 -0.151 0.000 1.490 24 N HN 0.131 nan 8.380 nan 0.000 0.486 25 L N 1.602 122.615 121.223 -0.351 0.000 2.485 25 L HA 0.170 4.510 4.340 0.001 0.000 0.275 25 L C -1.253 175.211 176.870 -0.677 0.000 1.207 25 L CA -0.977 53.484 54.840 -0.630 0.000 0.855 25 L CB 0.052 41.717 42.059 -0.656 0.000 1.114 25 L HN 0.364 nan 8.230 nan 0.000 0.485 26 P HA 0.021 nan 4.420 nan 0.000 0.245 26 P C -1.137 175.988 177.300 -0.292 0.000 1.212 26 P CA 0.322 63.082 63.100 -0.567 0.000 0.774 26 P CB 0.042 31.477 31.700 -0.443 0.000 0.999 27 W N -1.341 119.878 121.300 -0.134 0.000 3.025 27 W HA 0.674 5.335 4.660 0.002 0.000 0.343 27 W C -0.994 175.447 176.519 -0.129 0.000 1.246 27 W CA -1.381 55.876 57.345 -0.147 0.000 1.178 27 W CB 0.618 29.843 29.460 -0.391 0.000 1.463 27 W HN -0.385 nan 8.180 nan 0.000 0.578 28 R N 1.721 122.337 120.500 0.193 0.000 2.472 28 R HA 0.641 4.982 4.340 0.001 0.000 0.294 28 R C -2.276 174.102 176.300 0.131 0.000 1.243 28 R CA -0.398 55.761 56.100 0.099 0.000 1.023 28 R CB 0.391 30.715 30.300 0.039 0.000 1.157 28 R HN 0.707 nan 8.270 nan 0.000 0.530 29 L N 4.394 125.687 121.223 0.118 0.000 2.345 29 L HA 0.575 4.916 4.340 0.001 0.000 0.274 29 L C 0.926 177.833 176.870 0.061 0.000 0.999 29 L CA -0.697 54.174 54.840 0.052 0.000 0.849 29 L CB 2.095 44.051 42.059 -0.172 0.000 1.220 29 L HN 0.874 nan 8.230 nan 0.000 0.422 30 A N 2.937 125.813 122.820 0.093 0.000 1.969 30 A HA -0.086 4.235 4.320 0.001 0.000 0.218 30 A C 2.086 179.753 177.584 0.140 0.000 1.169 30 A CA 1.240 53.332 52.037 0.092 0.000 0.635 30 A CB -0.108 18.940 19.000 0.080 0.000 0.810 30 A HN 0.750 nan 8.150 nan 0.000 0.445 31 K N -0.618 119.904 120.400 0.204 0.000 2.103 31 K HA -0.097 4.224 4.320 0.001 0.000 0.204 31 K C 2.010 178.845 176.600 0.391 0.000 1.052 31 K CA 1.029 57.496 56.287 0.300 0.000 0.945 31 K CB -0.068 32.653 32.500 0.368 0.000 0.722 31 K HN 0.399 nan 8.250 nan 0.000 0.443 32 E N 1.269 121.624 120.200 0.258 0.000 2.047 32 E HA -0.180 4.171 4.350 0.001 0.000 0.191 32 E C 1.928 178.691 176.600 0.272 0.000 0.987 32 E CA 1.144 57.657 56.400 0.188 0.000 0.799 32 E CB -0.004 29.492 29.700 -0.339 0.000 0.752 32 E HN 0.083 nan 8.360 nan 0.000 0.449 33 M N 1.399 121.103 119.600 0.173 0.000 2.159 33 M HA -0.156 4.325 4.480 0.001 0.000 0.263 33 M C 2.080 178.515 176.300 0.225 0.000 1.063 33 M CA 1.727 57.135 55.300 0.181 0.000 1.110 33 M CB -0.295 32.349 32.600 0.073 0.000 1.374 33 M HN -0.050 nan 8.290 nan 0.000 0.411 34 K N -1.415 119.100 120.400 0.191 0.000 2.025 34 K HA -0.238 4.083 4.320 0.001 0.000 0.207 34 K C 2.166 178.843 176.600 0.128 0.000 1.049 34 K CA 1.773 58.146 56.287 0.143 0.000 0.933 34 K CB -0.681 31.904 32.500 0.140 0.000 0.714 34 K HN 0.451 nan 8.250 nan 0.000 0.438 35 Y N 0.611 120.936 120.300 0.042 0.000 2.081 35 Y HA -0.336 4.215 4.550 0.001 0.000 0.280 35 Y C 1.980 177.839 175.900 -0.068 0.000 1.163 35 Y CA 2.327 60.357 58.100 -0.116 0.000 1.135 35 Y CB -0.549 37.704 38.460 -0.344 0.000 0.970 35 Y HN 0.222 nan 8.280 nan 0.000 0.498 36 F N 0.704 120.685 119.950 0.052 0.000 2.102 36 F HA -0.209 4.319 4.527 0.001 0.000 0.298 36 F C 2.680 178.378 175.800 -0.170 0.000 1.105 36 F CA 2.117 60.077 58.000 -0.067 0.000 1.239 36 F CB -0.537 38.494 39.000 0.052 0.000 0.991 36 F HN -0.032 nan 8.300 nan 0.000 0.474 37 R N 0.583 120.995 120.500 -0.147 0.000 2.088 37 R HA -0.215 4.125 4.340 0.001 0.000 0.232 37 R C 2.250 178.368 176.300 -0.302 0.000 1.136 37 R CA 2.394 58.358 56.100 -0.227 0.000 0.926 37 R CB -0.567 29.718 30.300 -0.024 0.000 0.837 37 R HN 0.414 nan 8.270 nan 0.000 0.429 38 E N -0.402 119.658 120.200 -0.232 0.000 2.070 38 E HA -0.210 4.141 4.350 0.001 0.000 0.197 38 E C 2.051 178.442 176.600 -0.348 0.000 1.004 38 E CA 1.792 58.047 56.400 -0.242 0.000 0.805 38 E CB -0.099 29.491 29.700 -0.183 0.000 0.744 38 E HN 0.192 nan 8.360 nan 0.000 0.451 39 V N 1.378 120.978 119.914 -0.524 0.000 2.295 39 V HA -0.277 3.844 4.120 0.001 0.000 0.246 39 V C 2.715 178.435 176.094 -0.623 0.000 1.049 39 V CA 2.305 64.258 62.300 -0.577 0.000 1.024 39 V CB -0.979 30.377 31.823 -0.779 0.000 0.648 39 V HN 0.532 nan 8.190 nan 0.000 0.447 40 T N -3.599 110.459 114.554 -0.827 0.000 2.951 40 T HA -0.134 4.216 4.350 0.001 0.000 0.268 40 T C 1.687 176.166 174.700 -0.369 0.000 1.073 40 T CA 1.730 63.326 62.100 -0.840 0.000 1.134 40 T CB -0.343 67.949 68.868 -0.960 0.000 0.884 40 T HN 0.458 nan 8.240 nan 0.000 0.479 41 T N 1.748 116.117 114.554 -0.308 0.000 2.901 41 T HA 0.331 4.682 4.350 0.001 0.000 0.252 41 T C 0.745 175.379 174.700 -0.110 0.000 1.035 41 T CA 0.149 62.151 62.100 -0.163 0.000 1.142 41 T CB -0.295 68.490 68.868 -0.137 0.000 0.869 41 T HN 0.292 nan 8.240 nan 0.000 0.442 42 L N 2.660 123.804 121.223 -0.132 0.000 2.439 42 L HA 0.324 4.665 4.340 0.001 0.000 0.269 42 L C 0.684 177.513 176.870 -0.069 0.000 1.179 42 L CA -0.311 54.472 54.840 -0.094 0.000 0.828 42 L CB 0.409 42.404 42.059 -0.107 0.000 1.106 42 L HN 0.305 nan 8.230 nan 0.000 0.467 43 T N -2.357 112.165 114.554 -0.054 0.000 2.906 43 T HA 0.330 4.681 4.350 0.001 0.000 0.295 43 T C 0.495 175.162 174.700 -0.054 0.000 1.075 43 T CA -0.950 61.120 62.100 -0.049 0.000 1.005 43 T CB 1.664 70.510 68.868 -0.036 0.000 1.136 43 T HN 0.381 nan 8.240 nan 0.000 0.498 44 N N 0.571 119.234 118.700 -0.062 0.000 2.300 44 N HA 0.012 4.752 4.740 0.001 0.000 0.179 44 N C -0.029 175.456 175.510 -0.043 0.000 1.016 44 N CA 0.780 53.797 53.050 -0.055 0.000 0.876 44 N CB -0.092 38.355 38.487 -0.066 0.000 0.979 44 N HN 0.747 nan 8.380 nan 0.000 0.432 45 D N 0.809 121.184 120.400 -0.041 0.000 2.329 45 D HA 0.057 4.698 4.640 0.001 0.000 0.232 45 D C 0.703 176.986 176.300 -0.027 0.000 1.088 45 D CA -0.390 53.591 54.000 -0.032 0.000 0.835 45 D CB 0.439 41.220 40.800 -0.032 0.000 1.078 45 D HN 0.120 nan 8.370 nan 0.000 0.495 46 N N 2.239 120.925 118.700 -0.023 0.000 2.494 46 N HA -0.174 4.567 4.740 0.001 0.000 0.182 46 N C 1.200 176.701 175.510 -0.015 0.000 1.076 46 N CA 0.562 53.601 53.050 -0.020 0.000 0.908 46 N CB -0.130 38.346 38.487 -0.017 0.000 0.967 46 N HN 0.290 nan 8.380 nan 0.000 0.449 47 S N -0.450 115.242 115.700 -0.014 0.000 2.462 47 S HA -0.104 4.367 4.470 0.001 0.000 0.243 47 S C 0.700 175.292 174.600 -0.013 0.000 1.003 47 S CA 0.431 58.624 58.200 -0.013 0.000 0.970 47 S CB -0.247 62.945 63.200 -0.012 0.000 0.762 47 S HN 0.332 nan 8.310 nan 0.000 0.510 48 K N 0.471 120.861 120.400 -0.017 0.000 2.139 48 K HA 0.516 4.836 4.320 0.001 0.000 0.243 48 K C -0.261 176.331 176.600 -0.013 0.000 0.983 48 K CA -0.680 55.597 56.287 -0.017 0.000 0.890 48 K CB 1.011 33.495 32.500 -0.026 0.000 1.090 48 K HN 0.275 nan 8.250 nan 0.000 0.445 49 Q N 0.523 120.319 119.800 -0.008 0.000 2.445 49 Q HA 0.340 4.681 4.340 0.001 0.000 0.281 49 Q C -0.832 175.171 176.000 0.006 0.000 1.101 49 Q CA -1.119 54.685 55.803 0.001 0.000 0.833 49 Q CB 1.820 30.565 28.738 0.012 0.000 1.416 49 Q HN 0.453 nan 8.270 nan 0.000 0.451 50 N N -0.101 118.616 118.700 0.028 0.000 2.489 50 N HA 0.377 5.118 4.740 0.001 0.000 0.284 50 N C -0.891 174.658 175.510 0.065 0.000 1.158 50 N CA -0.276 52.812 53.050 0.063 0.000 0.965 50 N CB 1.430 40.027 38.487 0.183 0.000 1.195 50 N HN 0.183 nan 8.380 nan 0.000 0.506 51 V N 0.904 120.854 119.914 0.060 0.000 2.539 51 V HA 0.362 4.483 4.120 0.001 0.000 0.292 51 V C 0.157 176.332 176.094 0.137 0.000 1.045 51 V CA -0.776 61.562 62.300 0.063 0.000 0.945 51 V CB 1.581 33.407 31.823 0.006 0.000 0.993 51 V HN 0.469 nan 8.190 nan 0.000 0.464 52 V N 3.245 123.244 119.914 0.141 0.000 2.378 52 V HA 0.649 4.769 4.120 0.001 0.000 0.288 52 V C -0.534 175.657 176.094 0.161 0.000 1.016 52 V CA -0.564 61.846 62.300 0.184 0.000 0.840 52 V CB 1.215 33.153 31.823 0.192 0.000 0.994 52 V HN 0.644 nan 8.190 nan 0.000 0.431 53 I N 6.884 127.541 120.570 0.146 0.000 2.359 53 I HA 0.673 4.844 4.170 0.001 0.000 0.294 53 I C 0.109 176.291 176.117 0.108 0.000 0.987 53 I CA -0.474 60.891 61.300 0.109 0.000 1.225 53 I CB 1.701 39.739 38.000 0.064 0.000 1.366 53 I HN 0.850 nan 8.210 nan 0.000 0.466 54 M N 4.143 123.804 119.600 0.102 0.000 2.531 54 M HA 0.721 5.202 4.480 0.001 0.000 0.286 54 M C -0.469 175.857 176.300 0.045 0.000 1.232 54 M CA -0.641 54.706 55.300 0.077 0.000 0.877 54 M CB 2.021 34.718 32.600 0.161 0.000 1.726 54 M HN 0.503 nan 8.290 nan 0.000 0.463 55 G N 1.201 109.996 108.800 -0.008 0.000 2.606 55 G HA2 0.219 4.179 3.960 0.001 0.000 0.252 55 G HA3 0.219 4.179 3.960 0.001 0.000 0.252 55 G C 0.448 175.365 174.900 0.029 0.000 1.206 55 G CA -0.532 44.553 45.100 -0.024 0.000 0.861 55 G HN 0.938 nan 8.290 nan 0.000 0.561 56 R N 0.403 120.886 120.500 -0.028 0.000 2.091 56 R HA -0.093 4.248 4.340 0.001 0.000 0.238 56 R C 2.166 178.529 176.300 0.105 0.000 1.136 56 R CA 1.713 57.819 56.100 0.011 0.000 0.959 56 R CB -0.332 29.875 30.300 -0.155 0.000 0.856 56 R HN 0.636 nan 8.270 nan 0.000 0.437 57 K N -0.898 119.519 120.400 0.029 0.000 2.103 57 K HA -0.021 4.300 4.320 0.001 0.000 0.204 57 K C 2.109 178.727 176.600 0.030 0.000 1.052 57 K CA 1.652 57.950 56.287 0.019 0.000 0.945 57 K CB -0.081 32.402 32.500 -0.028 0.000 0.722 57 K HN 0.152 nan 8.250 nan 0.000 0.443 58 T N 1.039 115.611 114.554 0.031 0.000 2.684 58 T HA -0.204 4.146 4.350 0.001 0.000 0.267 58 T C 1.211 175.969 174.700 0.097 0.000 1.036 58 T CA 1.150 63.266 62.100 0.026 0.000 1.148 58 T CB -0.290 68.576 68.868 -0.003 0.000 0.863 58 T HN 0.469 nan 8.240 nan 0.000 0.436 59 W N 2.214 123.514 121.300 -0.001 0.000 2.318 59 W HA -0.179 4.482 4.660 0.002 0.000 0.313 59 W C 1.709 178.248 176.519 0.032 0.000 1.221 59 W CA 1.493 58.862 57.345 0.039 0.000 1.266 59 W CB -0.216 29.287 29.460 0.073 0.000 1.150 59 W HN 0.411 nan 8.180 nan 0.000 0.496 60 E N 0.007 120.273 120.200 0.110 0.000 2.268 60 E HA -0.175 4.176 4.350 0.001 0.000 0.195 60 E C 2.237 178.775 176.600 -0.104 0.000 0.995 60 E CA 1.531 57.920 56.400 -0.019 0.000 0.836 60 E CB -0.199 29.549 29.700 0.080 0.000 0.763 60 E HN 0.236 nan 8.360 nan 0.000 0.491 61 S N 0.246 115.890 115.700 -0.094 0.000 2.528 61 S HA 0.047 4.518 4.470 0.001 0.000 0.219 61 S C 0.869 175.383 174.600 -0.143 0.000 0.985 61 S CA -0.264 57.869 58.200 -0.111 0.000 0.914 61 S CB -0.173 62.964 63.200 -0.104 0.000 0.776 61 S HN 0.025 nan 8.310 nan 0.000 0.526 62 I N 3.186 123.638 120.570 -0.197 0.000 2.556 62 I HA 0.247 4.417 4.170 0.001 0.000 0.284 62 I C -2.336 173.681 176.117 -0.167 0.000 1.114 62 I CA -2.331 58.853 61.300 -0.193 0.000 1.418 62 I CB 0.492 38.351 38.000 -0.235 0.000 1.394 62 I HN 0.019 nan 8.210 nan 0.000 0.552 63 P HA -0.025 nan 4.420 nan 0.000 0.262 63 P C 0.115 177.430 177.300 0.025 0.000 1.182 63 P CA 0.162 63.289 63.100 0.044 0.000 0.761 63 P CB 0.475 32.319 31.700 0.240 0.000 0.795 64 Q N 2.349 122.121 119.800 -0.046 0.000 2.173 64 Q HA -0.259 4.082 4.340 0.001 0.000 0.208 64 Q C 1.627 177.577 176.000 -0.083 0.000 0.989 64 Q CA 1.729 57.480 55.803 -0.087 0.000 0.872 64 Q CB -0.256 28.444 28.738 -0.064 0.000 0.909 64 Q HN 0.451 nan 8.270 nan 0.000 0.420 65 K N -0.602 119.737 120.400 -0.100 0.000 2.281 65 K HA -0.134 4.187 4.320 0.001 0.000 0.203 65 K C 0.899 177.257 176.600 -0.403 0.000 1.046 65 K CA 0.945 57.053 56.287 -0.298 0.000 0.938 65 K CB 0.094 32.280 32.500 -0.524 0.000 0.737 65 K HN 0.190 nan 8.250 nan 0.000 0.458 66 F N 0.278 120.186 119.950 -0.070 0.000 2.682 66 F HA 0.126 4.654 4.527 0.001 0.000 0.308 66 F C 0.591 176.349 175.800 -0.069 0.000 1.093 66 F CA -0.639 57.329 58.000 -0.053 0.000 1.244 66 F CB 0.586 39.559 39.000 -0.044 0.000 1.052 66 F HN -0.146 nan 8.300 nan 0.000 0.573 67 R N 1.066 121.568 120.500 0.003 0.000 2.711 67 R HA 0.556 4.897 4.340 0.001 0.000 0.284 67 R C -3.000 173.329 176.300 0.050 0.000 0.968 67 R CA -1.836 54.214 56.100 -0.082 0.000 0.924 67 R CB 0.662 30.608 30.300 -0.590 0.000 1.162 67 R HN -0.199 nan 8.270 nan 0.000 0.465 68 P HA 0.071 nan 4.420 nan 0.000 0.272 68 P C -0.187 177.242 177.300 0.215 0.000 1.230 68 P CA -0.396 62.922 63.100 0.363 0.000 0.788 68 P CB 0.671 32.597 31.700 0.376 0.000 0.949 69 L N 3.019 124.383 121.223 0.235 0.000 2.584 69 L HA 0.078 4.419 4.340 0.001 0.000 0.272 69 L C -1.861 175.088 176.870 0.131 0.000 1.195 69 L CA -1.497 53.448 54.840 0.176 0.000 0.920 69 L CB -0.678 41.490 42.059 0.181 0.000 1.173 69 L HN 0.210 nan 8.230 nan 0.000 0.489 70 P HA 0.016 nan 4.420 nan 0.000 0.266 70 P C -0.209 177.119 177.300 0.045 0.000 1.195 70 P CA -0.001 63.141 63.100 0.069 0.000 0.768 70 P CB 0.404 32.141 31.700 0.062 0.000 0.838 71 K N -0.636 119.787 120.400 0.039 0.000 3.391 71 K HA -0.217 4.104 4.320 0.001 0.000 0.307 71 K C -0.046 176.567 176.600 0.021 0.000 1.304 71 K CA 0.853 57.153 56.287 0.022 0.000 0.904 71 K CB -1.216 31.287 32.500 0.005 0.000 1.293 71 K HN 0.513 nan 8.250 nan 0.000 0.470 72 R N 0.197 120.723 120.500 0.043 0.000 2.686 72 R HA 0.476 4.817 4.340 0.001 0.000 0.283 72 R C -0.235 176.117 176.300 0.087 0.000 0.978 72 R CA -0.909 55.222 56.100 0.052 0.000 0.897 72 R CB 1.443 31.767 30.300 0.041 0.000 1.192 72 R HN 0.021 nan 8.270 nan 0.000 0.457 73 I N 2.905 123.528 120.570 0.088 0.000 2.505 73 I HA 0.016 4.187 4.170 0.001 0.000 0.287 73 I C -0.287 175.916 176.117 0.143 0.000 1.104 73 I CA 0.106 61.480 61.300 0.123 0.000 1.387 73 I CB 0.239 38.286 38.000 0.078 0.000 1.404 73 I HN 0.406 nan 8.210 nan 0.000 0.528 74 N N 5.811 124.621 118.700 0.184 0.000 2.438 74 N HA 0.470 5.210 4.740 0.001 0.000 0.282 74 N C -1.004 174.608 175.510 0.170 0.000 1.037 74 N CA -0.346 52.817 53.050 0.188 0.000 0.942 74 N CB 1.844 40.469 38.487 0.230 0.000 1.136 74 N HN 0.215 nan 8.380 nan 0.000 0.481 75 V N 2.023 122.020 119.914 0.138 0.000 2.531 75 V HA 0.469 4.589 4.120 0.001 0.000 0.301 75 V C -0.387 175.761 176.094 0.091 0.000 1.034 75 V CA -0.839 61.535 62.300 0.124 0.000 0.865 75 V CB 1.799 33.678 31.823 0.093 0.000 0.995 75 V HN 0.303 nan 8.190 nan 0.000 0.424 76 V N 5.204 125.160 119.914 0.071 0.000 2.459 76 V HA 0.584 4.705 4.120 0.001 0.000 0.295 76 V C -0.142 176.047 176.094 0.158 0.000 1.029 76 V CA -0.696 61.629 62.300 0.042 0.000 0.874 76 V CB 2.021 33.724 31.823 -0.199 0.000 0.985 76 V HN 0.769 nan 8.190 nan 0.000 0.438 77 V N 1.893 121.836 119.914 0.049 0.000 2.459 77 V HA 0.936 5.057 4.120 0.001 0.000 0.295 77 V C -0.233 175.687 176.094 -0.289 0.000 1.029 77 V CA -0.221 62.069 62.300 -0.017 0.000 0.874 77 V CB 1.511 33.327 31.823 -0.011 0.000 0.985 77 V HN 0.841 nan 8.190 nan 0.000 0.438 78 S N 3.675 119.021 115.700 -0.590 0.000 2.546 78 S HA 0.501 4.972 4.470 0.001 0.000 0.272 78 S C 0.593 174.860 174.600 -0.555 0.000 1.140 78 S CA -0.850 56.824 58.200 -0.877 0.000 0.920 78 S CB 2.072 64.069 63.200 -2.005 0.000 1.083 78 S HN 0.848 nan 8.310 nan 0.000 0.476 79 R N 1.707 122.008 120.500 -0.333 0.000 2.285 79 R HA -0.014 4.327 4.340 0.001 0.000 0.213 79 R C 1.519 177.725 176.300 -0.157 0.000 1.068 79 R CA 1.228 57.219 56.100 -0.181 0.000 1.004 79 R CB -0.252 29.978 30.300 -0.118 0.000 0.873 79 R HN 0.687 nan 8.270 nan 0.000 0.467 80 S N -0.498 115.051 115.700 -0.252 0.000 2.577 80 S HA 0.147 4.618 4.470 0.001 0.000 0.219 80 S C 0.389 175.019 174.600 0.050 0.000 0.962 80 S CA -0.533 57.601 58.200 -0.111 0.000 0.921 80 S CB 0.002 63.140 63.200 -0.103 0.000 0.789 80 S HN -0.080 nan 8.310 nan 0.000 0.497 81 F N 1.694 121.612 119.950 -0.053 0.000 2.294 81 F HA 0.598 5.126 4.527 0.001 0.000 0.319 81 F C 1.387 177.181 175.800 -0.010 0.000 1.107 81 F CA -1.597 56.383 58.000 -0.033 0.000 1.094 81 F CB 0.187 39.148 39.000 -0.066 0.000 1.508 81 F HN 0.025 nan 8.300 nan 0.000 0.506 82 D N -1.900 118.631 120.400 0.218 0.000 2.602 82 D HA 0.350 4.991 4.640 0.001 0.000 0.284 82 D C 0.731 177.082 176.300 0.085 0.000 1.065 82 D CA 1.021 55.090 54.000 0.115 0.000 0.923 82 D CB 1.383 42.229 40.800 0.076 0.000 1.373 82 D HN 0.624 nan 8.370 nan 0.000 0.492 83 G N 0.065 108.922 108.800 0.095 0.000 2.474 83 G HA2 0.104 4.065 3.960 0.001 0.000 0.234 83 G HA3 0.104 4.065 3.960 0.001 0.000 0.234 83 G C -0.153 174.798 174.900 0.085 0.000 1.204 83 G CA 0.306 45.449 45.100 0.072 0.000 0.939 83 G HN 0.035 nan 8.290 nan 0.000 0.491 84 E N -1.401 118.837 120.200 0.063 0.000 2.251 84 E HA 0.387 4.738 4.350 0.001 0.000 0.194 84 E C -0.075 176.561 176.600 0.059 0.000 0.964 84 E CA 0.334 56.764 56.400 0.051 0.000 0.868 84 E CB 0.365 30.084 29.700 0.031 0.000 0.828 84 E HN 0.442 nan 8.360 nan 0.000 0.481 85 L N 1.130 122.396 121.223 0.071 0.000 2.969 85 L HA 0.351 4.692 4.340 0.001 0.000 0.250 85 L C -1.737 175.227 176.870 0.157 0.000 0.953 85 L CA -0.187 54.710 54.840 0.095 0.000 1.066 85 L CB 1.548 43.613 42.059 0.010 0.000 1.497 85 L HN 0.066 nan 8.230 nan 0.000 0.512 86 R N 3.540 124.152 120.500 0.186 0.000 2.480 86 R HA 0.517 4.857 4.340 0.001 0.000 0.306 86 R C -0.805 175.498 176.300 0.005 0.000 0.958 86 R CA -0.768 55.392 56.100 0.100 0.000 0.861 86 R CB 1.564 31.865 30.300 0.002 0.000 1.171 86 R HN 0.512 nan 8.270 nan 0.000 0.445 87 K N 3.574 123.871 120.400 -0.172 0.000 2.416 87 K HA 0.057 4.378 4.320 0.001 0.000 0.283 87 K C 0.653 176.979 176.600 -0.457 0.000 1.037 87 K CA 0.103 55.984 56.287 -0.676 0.000 0.995 87 K CB 0.960 33.104 32.500 -0.594 0.000 0.938 87 K HN 0.587 nan 8.250 nan 0.000 0.475 88 V N 0.284 119.863 119.914 -0.558 0.000 3.572 88 V HA 0.296 4.417 4.120 0.001 0.000 0.260 88 V C 0.221 176.078 176.094 -0.394 0.000 1.324 88 V CA 0.138 62.137 62.300 -0.503 0.000 1.068 88 V CB 0.102 31.437 31.823 -0.813 0.000 0.837 88 V HN 0.707 nan 8.190 nan 0.000 0.450 89 E N -0.137 119.831 120.200 -0.387 0.000 2.439 89 E HA 0.277 4.628 4.350 0.001 0.000 0.279 89 E C -1.724 174.735 176.600 -0.235 0.000 1.077 89 E CA -0.843 55.407 56.400 -0.250 0.000 0.849 89 E CB 1.019 30.612 29.700 -0.179 0.000 1.408 89 E HN 0.176 nan 8.360 nan 0.000 0.457 90 D N 0.399 120.715 120.400 -0.140 0.000 2.434 90 D HA 0.247 4.887 4.640 0.001 0.000 0.252 90 D C 1.109 177.370 176.300 -0.064 0.000 1.185 90 D CA 1.601 55.541 54.000 -0.099 0.000 0.886 90 D CB 0.730 41.499 40.800 -0.051 0.000 1.148 90 D HN 0.790 nan 8.370 nan 0.000 0.483 91 G N 2.211 110.980 108.800 -0.051 0.000 2.199 91 G HA2 -0.261 3.700 3.960 0.001 0.000 0.254 91 G HA3 -0.261 3.700 3.960 0.001 0.000 0.254 91 G C 0.312 175.228 174.900 0.026 0.000 0.982 91 G CA -0.121 44.997 45.100 0.030 0.000 0.632 91 G HN 0.543 nan 8.290 nan 0.000 0.529 92 I N 0.109 120.597 120.570 -0.138 0.000 2.447 92 I HA 0.532 4.702 4.170 0.001 0.000 0.287 92 I C -0.665 175.192 176.117 -0.434 0.000 1.023 92 I CA -1.175 60.001 61.300 -0.207 0.000 1.083 92 I CB 1.479 39.318 38.000 -0.269 0.000 1.245 92 I HN -0.007 nan 8.210 nan 0.000 0.434 93 Y N 3.867 124.074 120.300 -0.156 0.000 2.409 93 Y HA 0.485 5.035 4.550 0.001 0.000 0.339 93 Y C 0.021 175.892 175.900 -0.049 0.000 1.033 93 Y CA -0.442 57.580 58.100 -0.129 0.000 1.094 93 Y CB 1.600 40.028 38.460 -0.054 0.000 1.210 93 Y HN 0.461 nan 8.280 nan 0.000 0.456 94 H N 0.692 119.695 119.070 -0.112 0.000 2.495 94 H HA 0.551 5.108 4.556 0.001 0.000 0.348 94 H C -0.937 174.417 175.328 0.043 0.000 1.113 94 H CA -0.787 55.125 56.048 -0.227 0.000 1.195 94 H CB 2.113 31.360 29.762 -0.859 0.000 1.521 94 H HN 0.538 nan 8.280 nan 0.000 0.509 95 S N 1.412 117.308 115.700 0.326 0.000 2.541 95 S HA 0.058 4.529 4.470 0.001 0.000 0.280 95 S C 0.195 174.948 174.600 0.254 0.000 1.112 95 S CA -1.009 57.334 58.200 0.238 0.000 0.925 95 S CB 0.776 64.058 63.200 0.135 0.000 1.067 95 S HN 0.868 nan 8.310 nan 0.000 0.479 96 N N 1.973 120.770 118.700 0.163 0.000 2.313 96 N HA 0.147 4.888 4.740 0.001 0.000 0.207 96 N C -0.384 175.137 175.510 0.018 0.000 1.141 96 N CA -0.158 52.931 53.050 0.065 0.000 0.830 96 N CB 0.520 39.046 38.487 0.065 0.000 1.008 96 N HN 0.283 nan 8.380 nan 0.000 0.481 97 S N 0.005 115.723 115.700 0.030 0.000 2.653 97 S HA 0.216 4.687 4.470 0.001 0.000 0.268 97 S C 0.442 175.052 174.600 0.017 0.000 1.153 97 S CA -0.805 57.404 58.200 0.015 0.000 1.036 97 S CB 0.114 63.324 63.200 0.017 0.000 1.103 97 S HN 0.156 nan 8.310 nan 0.000 0.466 98 L N 4.392 125.621 121.223 0.010 0.000 2.030 98 L HA -0.217 4.124 4.340 0.001 0.000 0.222 98 L C 2.400 179.279 176.870 0.015 0.000 1.082 98 L CA 1.928 56.776 54.840 0.014 0.000 0.785 98 L CB -0.148 41.921 42.059 0.017 0.000 0.895 98 L HN 0.752 nan 8.230 nan 0.000 0.439 99 R N -1.397 119.111 120.500 0.014 0.000 2.128 99 R HA -0.023 4.318 4.340 0.001 0.000 0.211 99 R C 1.909 178.213 176.300 0.007 0.000 1.067 99 R CA 0.888 56.996 56.100 0.013 0.000 1.010 99 R CB -0.046 30.263 30.300 0.015 0.000 0.922 99 R HN 0.429 nan 8.270 nan 0.000 0.457 100 N N 0.648 119.353 118.700 0.009 0.000 2.270 100 N HA -0.141 4.600 4.740 0.001 0.000 0.181 100 N C 2.014 177.526 175.510 0.003 0.000 1.016 100 N CA 1.252 54.305 53.050 0.006 0.000 0.870 100 N CB -0.591 37.903 38.487 0.012 0.000 0.979 100 N HN 0.350 nan 8.380 nan 0.000 0.431 101 C N 0.016 119.321 119.300 0.009 0.000 2.396 101 C HA -0.025 4.436 4.460 0.001 0.000 0.277 101 C C 2.250 177.228 174.990 -0.020 0.000 1.231 101 C CA 0.387 59.404 59.018 -0.001 0.000 1.775 101 C CB -1.169 26.580 27.740 0.014 0.000 2.036 101 C HN 0.250 nan 8.230 nan 0.000 0.484 102 L N 0.874 122.089 121.223 -0.015 0.000 2.221 102 L HA 0.136 4.477 4.340 0.001 0.000 0.202 102 L C 2.786 179.641 176.870 -0.025 0.000 1.074 102 L CA 2.165 56.993 54.840 -0.021 0.000 0.795 102 L CB -1.523 40.530 42.059 -0.011 0.000 0.960 102 L HN 0.356 nan 8.230 nan 0.000 0.458 103 T N 0.147 114.691 114.554 -0.018 0.000 2.708 103 T HA -0.173 4.178 4.350 0.001 0.000 0.266 103 T C 1.912 176.597 174.700 -0.025 0.000 1.037 103 T CA 1.455 63.544 62.100 -0.018 0.000 1.146 103 T CB -0.310 68.551 68.868 -0.011 0.000 0.865 103 T HN 0.412 nan 8.240 nan 0.000 0.435 104 A N 1.235 124.039 122.820 -0.027 0.000 1.883 104 A HA -0.048 4.273 4.320 0.001 0.000 0.217 104 A C 2.316 179.865 177.584 -0.059 0.000 1.186 104 A CA 1.412 53.427 52.037 -0.037 0.000 0.624 104 A CB -0.958 18.020 19.000 -0.036 0.000 0.822 104 A HN 0.481 nan 8.150 nan 0.000 0.444 105 L N -0.358 120.822 121.223 -0.072 0.000 2.083 105 L HA -0.235 4.106 4.340 0.001 0.000 0.209 105 L C 2.688 179.516 176.870 -0.070 0.000 1.083 105 L CA 1.188 55.974 54.840 -0.091 0.000 0.752 105 L CB -0.608 41.394 42.059 -0.094 0.000 0.899 105 L HN 0.452 nan 8.230 nan 0.000 0.433 106 Q N -0.342 119.427 119.800 -0.052 0.000 2.389 106 Q HA -0.175 4.166 4.340 0.001 0.000 0.213 106 Q C 1.259 177.239 176.000 -0.033 0.000 0.989 106 Q CA 0.994 56.774 55.803 -0.039 0.000 0.891 106 Q CB -0.642 28.078 28.738 -0.030 0.000 0.923 106 Q HN 0.413 nan 8.270 nan 0.000 0.455 107 S N 1.134 116.813 115.700 -0.034 0.000 2.465 107 S HA 0.090 4.561 4.470 0.001 0.000 0.280 107 S C 1.308 175.892 174.600 -0.028 0.000 1.232 107 S CA 0.140 58.325 58.200 -0.026 0.000 1.066 107 S CB 0.812 63.997 63.200 -0.025 0.000 0.929 107 S HN 0.367 nan 8.310 nan 0.000 0.494 108 S N 5.512 121.200 115.700 -0.021 0.000 2.447 108 S HA -0.085 4.386 4.470 0.001 0.000 0.233 108 S C 1.638 176.228 174.600 -0.017 0.000 1.006 108 S CA 0.456 58.644 58.200 -0.020 0.000 0.957 108 S CB -0.411 62.781 63.200 -0.014 0.000 0.773 108 S HN 0.619 nan 8.310 nan 0.000 0.507 109 L N 1.734 122.948 121.223 -0.015 0.000 2.093 109 L HA 0.257 4.598 4.340 0.001 0.000 0.208 109 L C 2.887 179.748 176.870 -0.015 0.000 1.085 109 L CA 1.483 56.316 54.840 -0.012 0.000 0.755 109 L CB -1.403 40.651 42.059 -0.008 0.000 0.904 109 L HN 0.465 nan 8.230 nan 0.000 0.435 110 A N -0.055 122.752 122.820 -0.022 0.000 1.970 110 A HA -0.132 4.189 4.320 0.001 0.000 0.216 110 A C 1.838 179.400 177.584 -0.036 0.000 1.170 110 A CA 1.486 53.506 52.037 -0.028 0.000 0.645 110 A CB -0.517 18.459 19.000 -0.039 0.000 0.816 110 A HN 0.619 nan 8.150 nan 0.000 0.447 111 N N -2.116 116.560 118.700 -0.040 0.000 2.197 111 N HA 0.048 4.789 4.740 0.001 0.000 0.201 111 N C 0.069 175.561 175.510 -0.031 0.000 1.148 111 N CA 0.764 53.786 53.050 -0.046 0.000 0.883 111 N CB 0.116 38.568 38.487 -0.059 0.000 1.012 111 N HN 0.438 nan 8.380 nan 0.000 0.507 112 E N -0.167 120.019 120.200 -0.023 0.000 3.293 112 E HA -0.201 4.150 4.350 0.001 0.000 0.316 112 E C -1.055 175.535 176.600 -0.017 0.000 0.881 112 E CA 0.454 56.844 56.400 -0.016 0.000 1.096 112 E CB -2.201 27.491 29.700 -0.012 0.000 1.543 112 E HN 0.653 nan 8.360 nan 0.000 0.406 113 N N 0.086 118.773 118.700 -0.021 0.000 2.701 113 N HA -0.247 4.494 4.740 0.001 0.000 0.250 113 N C 0.122 175.618 175.510 -0.024 0.000 1.046 113 N CA 0.800 53.837 53.050 -0.023 0.000 0.733 113 N CB -0.158 38.318 38.487 -0.019 0.000 0.973 113 N HN 0.146 nan 8.380 nan 0.000 0.541 114 K N 0.209 120.593 120.400 -0.026 0.000 2.478 114 K HA 0.232 4.553 4.320 0.001 0.000 0.205 114 K C -0.272 176.311 176.600 -0.027 0.000 1.033 114 K CA -0.098 56.175 56.287 -0.024 0.000 1.091 114 K CB 0.652 33.142 32.500 -0.016 0.000 0.844 114 K HN 0.200 nan 8.250 nan 0.000 0.507 115 I N 1.365 121.913 120.570 -0.037 0.000 2.304 115 I HA 0.171 4.341 4.170 0.001 0.000 0.291 115 I C 1.728 177.816 176.117 -0.048 0.000 1.018 115 I CA -0.479 60.796 61.300 -0.043 0.000 1.260 115 I CB 1.200 39.167 38.000 -0.056 0.000 1.390 115 I HN 0.179 nan 8.210 nan 0.000 0.475 116 E N 6.092 126.263 120.200 -0.049 0.000 2.012 116 E HA -0.094 4.257 4.350 0.001 0.000 0.197 116 E C 0.282 176.819 176.600 -0.105 0.000 1.007 116 E CA 1.477 57.836 56.400 -0.069 0.000 0.816 116 E CB 0.479 30.141 29.700 -0.062 0.000 0.762 116 E HN 0.506 nan 8.360 nan 0.000 0.451 117 R N -0.537 119.887 120.500 -0.128 0.000 2.771 117 R HA 0.497 4.838 4.340 0.001 0.000 0.274 117 R C -1.088 175.065 176.300 -0.245 0.000 0.987 117 R CA -0.704 55.243 56.100 -0.254 0.000 0.908 117 R CB 1.819 31.835 30.300 -0.473 0.000 1.213 117 R HN 0.041 nan 8.270 nan 0.000 0.468 118 I N 2.572 122.969 120.570 -0.288 0.000 2.330 118 I HA 0.279 4.450 4.170 0.001 0.000 0.289 118 I C -1.001 174.931 176.117 -0.308 0.000 1.001 118 I CA -0.577 60.608 61.300 -0.192 0.000 1.193 118 I CB 0.800 38.733 38.000 -0.111 0.000 1.345 118 I HN 0.369 nan 8.210 nan 0.000 0.461 119 Y N 6.510 126.813 120.300 0.006 0.000 2.335 119 Y HA 0.457 5.008 4.550 0.001 0.000 0.339 119 Y C 0.283 176.217 175.900 0.057 0.000 0.987 119 Y CA -0.546 57.573 58.100 0.032 0.000 1.140 119 Y CB 1.145 39.624 38.460 0.032 0.000 1.173 119 Y HN 0.380 nan 8.280 nan 0.000 0.486 120 I N 6.015 126.698 120.570 0.188 0.000 2.312 120 I HA 0.179 4.349 4.170 0.001 0.000 0.291 120 I C 0.858 177.160 176.117 0.307 0.000 1.031 120 I CA -0.056 61.342 61.300 0.164 0.000 1.293 120 I CB 0.696 38.733 38.000 0.060 0.000 1.403 120 I HN 0.672 nan 8.210 nan 0.000 0.484 121 I N 3.173 123.898 120.570 0.259 0.000 3.927 121 I HA 0.654 4.825 4.170 0.001 0.000 0.332 121 I C 0.565 176.735 176.117 0.088 0.000 1.485 121 I CA -0.271 61.228 61.300 0.332 0.000 1.131 121 I CB 0.106 38.371 38.000 0.442 0.000 1.092 121 I HN 0.686 nan 8.210 nan 0.000 0.410 122 G N 0.294 108.905 108.800 -0.316 0.000 2.462 122 G HA2 0.197 4.158 3.960 0.001 0.000 0.685 122 G HA3 0.197 4.158 3.960 0.001 0.000 0.685 122 G C -0.322 174.311 174.900 -0.445 0.000 1.295 122 G CA -0.555 44.020 45.100 -0.875 0.000 0.941 122 G HN 0.550 nan 8.290 nan 0.000 0.554 123 G N -1.164 107.412 108.800 -0.373 0.000 3.134 123 G HA2 0.660 4.621 3.960 0.001 0.000 0.158 123 G HA3 0.660 4.621 3.960 0.001 0.000 0.158 123 G C 1.581 176.271 174.900 -0.350 0.000 1.334 123 G CA 1.003 45.869 45.100 -0.390 0.000 1.001 123 G HN 1.897 nan 8.290 nan 0.000 0.600 124 G N -0.363 108.415 108.800 -0.036 0.000 2.446 124 G HA2 -0.209 3.752 3.960 0.001 0.000 0.217 124 G HA3 -0.209 3.752 3.960 0.001 0.000 0.217 124 G C 1.499 176.460 174.900 0.101 0.000 1.168 124 G CA 1.562 46.738 45.100 0.126 0.000 0.771 124 G HN 0.629 nan 8.290 nan 0.000 0.551 125 E N -0.127 120.087 120.200 0.023 0.000 2.107 125 E HA -0.086 4.265 4.350 0.001 0.000 0.191 125 E C 2.437 179.055 176.600 0.030 0.000 0.982 125 E CA 0.521 56.938 56.400 0.029 0.000 0.809 125 E CB -0.097 29.602 29.700 -0.001 0.000 0.756 125 E HN 0.310 nan 8.360 nan 0.000 0.459 126 I N 0.788 121.334 120.570 -0.039 0.000 2.179 126 I HA -0.246 3.925 4.170 0.001 0.000 0.242 126 I C 2.098 178.272 176.117 0.095 0.000 1.088 126 I CA 1.328 62.605 61.300 -0.038 0.000 1.357 126 I CB -1.450 36.462 38.000 -0.148 0.000 1.051 126 I HN 0.228 nan 8.210 nan 0.000 0.409 127 Y N 1.244 121.647 120.300 0.173 0.000 2.165 127 Y HA -0.193 4.358 4.550 0.002 0.000 0.286 127 Y C 2.820 178.872 175.900 0.253 0.000 1.155 127 Y CA 1.038 59.318 58.100 0.299 0.000 1.164 127 Y CB -1.014 37.607 38.460 0.268 0.000 0.978 127 Y HN 0.144 nan 8.280 nan 0.000 0.513 128 R N 0.045 120.732 120.500 0.311 0.000 2.103 128 R HA -0.238 4.103 4.340 0.001 0.000 0.242 128 R C 1.911 178.326 176.300 0.192 0.000 1.142 128 R CA 1.990 58.210 56.100 0.200 0.000 0.960 128 R CB -0.342 30.039 30.300 0.134 0.000 0.858 128 R HN 0.498 nan 8.270 nan 0.000 0.439 129 Q N -0.926 118.979 119.800 0.175 0.000 2.451 129 Q HA 0.056 4.397 4.340 0.001 0.000 0.206 129 Q C 1.158 177.264 176.000 0.178 0.000 0.947 129 Q CA 0.546 56.434 55.803 0.142 0.000 0.937 129 Q CB 0.675 29.468 28.738 0.091 0.000 1.025 129 Q HN 0.137 nan 8.270 nan 0.000 0.511 130 S N -0.250 115.612 115.700 0.270 0.000 2.524 130 S HA 0.122 4.593 4.470 0.001 0.000 0.215 130 S C 1.479 176.298 174.600 0.366 0.000 0.986 130 S CA -0.109 58.247 58.200 0.260 0.000 0.911 130 S CB 0.241 63.590 63.200 0.248 0.000 0.805 130 S HN 0.296 nan 8.310 nan 0.000 0.501 131 M N 1.489 121.361 119.600 0.453 0.000 2.213 131 M HA -0.052 4.429 4.480 0.001 0.000 0.263 131 M C 0.979 177.571 176.300 0.487 0.000 1.062 131 M CA 1.380 57.020 55.300 0.568 0.000 1.105 131 M CB -0.993 31.837 32.600 0.383 0.000 1.385 131 M HN 0.116 nan 8.290 nan 0.000 0.417 132 D N -0.787 119.788 120.400 0.291 0.000 2.339 132 D HA 0.056 4.697 4.640 0.001 0.000 0.217 132 D C 1.488 177.879 176.300 0.150 0.000 1.050 132 D CA 0.266 54.382 54.000 0.194 0.000 0.856 132 D CB 0.503 41.380 40.800 0.128 0.000 0.922 132 D HN 0.104 nan 8.370 nan 0.000 0.518 133 L N 0.000 121.318 121.223 0.158 0.000 2.388 133 L HA 0.412 4.753 4.340 0.001 0.000 0.209 133 L C 0.980 177.888 176.870 0.064 0.000 1.061 133 L CA 0.176 55.068 54.840 0.086 0.000 0.834 133 L CB -0.918 41.177 42.059 0.060 0.000 1.029 133 L HN -0.162 nan 8.230 nan 0.000 0.473 134 A N -0.261 122.605 122.820 0.076 0.000 2.407 134 A HA 0.189 4.509 4.320 0.001 0.000 0.248 134 A C 0.814 178.460 177.584 0.104 0.000 1.082 134 A CA -0.163 51.846 52.037 -0.048 0.000 0.785 134 A CB 0.127 18.850 19.000 -0.462 0.000 1.020 134 A HN 0.278 nan 8.150 nan 0.000 0.489 135 D N -0.042 120.355 120.400 -0.004 0.000 2.240 135 D HA 0.066 4.707 4.640 0.001 0.000 0.206 135 D C -0.000 176.167 176.300 -0.220 0.000 0.963 135 D CA 1.515 55.447 54.000 -0.113 0.000 0.863 135 D CB 0.105 40.786 40.800 -0.198 0.000 0.973 135 D HN 0.772 nan 8.370 nan 0.000 0.501 136 H N -2.545 116.600 119.070 0.125 0.000 2.985 136 H HA 0.408 4.965 4.556 0.002 0.000 0.360 136 H C -1.289 173.922 175.328 -0.196 0.000 1.221 136 H CA -0.848 55.233 56.048 0.055 0.000 1.121 136 H CB 1.259 30.971 29.762 -0.084 0.000 1.854 136 H HN -0.149 nan 8.280 nan 0.000 0.551 137 W N 1.464 122.739 121.300 -0.042 0.000 2.739 137 W HA 0.510 5.170 4.660 0.001 0.000 0.331 137 W C -1.168 175.366 176.519 0.025 0.000 1.049 137 W CA -0.554 56.736 57.345 -0.090 0.000 1.234 137 W CB 1.377 30.637 29.460 -0.335 0.000 1.404 137 W HN 0.203 nan 8.180 nan 0.000 0.477 138 L N 5.612 127.034 121.223 0.331 0.000 2.255 138 L HA 0.492 4.833 4.340 0.001 0.000 0.289 138 L C -0.275 176.803 176.870 0.346 0.000 1.046 138 L CA -0.430 54.612 54.840 0.337 0.000 0.816 138 L CB 0.196 42.491 42.059 0.392 0.000 1.197 138 L HN 0.294 nan 8.230 nan 0.000 0.427 139 I N 2.512 123.251 120.570 0.283 0.000 2.389 139 I HA 0.234 4.405 4.170 0.001 0.000 0.288 139 I C -0.006 176.218 176.117 0.179 0.000 0.999 139 I CA -0.423 60.977 61.300 0.167 0.000 1.129 139 I CB 1.937 39.940 38.000 0.006 0.000 1.288 139 I HN 0.441 nan 8.210 nan 0.000 0.444 140 T N 6.241 120.888 114.554 0.154 0.000 2.737 140 T HA 0.200 4.550 4.350 0.001 0.000 0.296 140 T C 0.092 174.759 174.700 -0.054 0.000 0.922 140 T CA -0.435 61.711 62.100 0.076 0.000 1.079 140 T CB 0.148 69.059 68.868 0.070 0.000 0.892 140 T HN 0.388 nan 8.240 nan 0.000 0.514 141 K N 3.987 124.358 120.400 -0.048 0.000 2.262 141 K HA 0.436 4.757 4.320 0.001 0.000 0.282 141 K C -0.328 176.163 176.600 -0.181 0.000 1.066 141 K CA -0.338 55.881 56.287 -0.114 0.000 0.901 141 K CB 1.016 33.464 32.500 -0.088 0.000 1.089 141 K HN 0.541 nan 8.250 nan 0.000 0.476 142 I N 4.113 124.499 120.570 -0.307 0.000 2.377 142 I HA 0.340 4.511 4.170 0.001 0.000 0.293 142 I C -0.360 175.515 176.117 -0.403 0.000 0.987 142 I CA -0.754 60.299 61.300 -0.412 0.000 1.185 142 I CB 1.487 38.971 38.000 -0.860 0.000 1.341 142 I HN 0.438 nan 8.210 nan 0.000 0.455 143 M N 7.693 127.073 119.600 -0.367 0.000 2.259 143 M HA 0.404 4.885 4.480 0.001 0.000 0.304 143 M C -2.643 173.581 176.300 -0.127 0.000 1.019 143 M CA -1.639 53.321 55.300 -0.567 0.000 0.922 143 M CB 2.529 34.443 32.600 -1.144 0.000 1.600 143 M HN 0.153 nan 8.290 nan 0.000 0.433 144 P HA 0.075 nan 4.420 nan 0.000 0.267 144 P C -0.808 176.488 177.300 -0.007 0.000 1.205 144 P CA -0.408 62.689 63.100 -0.004 0.000 0.765 144 P CB 0.254 31.994 31.700 0.067 0.000 0.828 145 L N 7.077 128.246 121.223 -0.091 0.000 2.476 145 L HA 0.096 4.437 4.340 0.001 0.000 0.264 145 L C -0.959 175.922 176.870 0.019 0.000 1.224 145 L CA -1.750 53.078 54.840 -0.020 0.000 0.821 145 L CB -0.968 41.054 42.059 -0.062 0.000 1.101 145 L HN 0.353 nan 8.230 nan 0.000 0.488 146 P HA -0.196 nan 4.420 nan 0.000 0.217 146 P C 0.960 178.267 177.300 0.012 0.000 1.151 146 P CA 1.336 64.465 63.100 0.047 0.000 0.849 146 P CB 0.172 31.894 31.700 0.038 0.000 0.787 147 E N -1.317 118.874 120.200 -0.015 0.000 2.489 147 E HA 0.002 4.353 4.350 0.001 0.000 0.193 147 E C -0.156 176.415 176.600 -0.048 0.000 1.057 147 E CA 0.557 56.941 56.400 -0.026 0.000 0.866 147 E CB -1.047 28.636 29.700 -0.028 0.000 0.916 147 E HN 0.104 nan 8.360 nan 0.000 0.500 148 T N 2.607 117.115 114.554 -0.077 0.000 2.761 148 T HA 0.154 4.505 4.350 0.001 0.000 0.296 148 T C -0.220 174.439 174.700 -0.067 0.000 0.934 148 T CA -0.205 61.814 62.100 -0.134 0.000 1.091 148 T CB 0.872 69.555 68.868 -0.309 0.000 0.896 148 T HN 0.041 nan 8.240 nan 0.000 0.515 149 T N 5.197 119.723 114.554 -0.046 0.000 2.596 149 T HA -0.033 4.317 4.350 0.001 0.000 0.252 149 T C 0.892 175.609 174.700 0.028 0.000 1.033 149 T CA 0.110 62.205 62.100 -0.008 0.000 1.215 149 T CB -0.686 68.180 68.868 -0.003 0.000 1.011 149 T HN 0.415 nan 8.240 nan 0.000 0.498 150 I N 7.195 127.803 120.570 0.063 0.000 2.662 150 I HA 0.090 4.261 4.170 0.001 0.000 0.285 150 I C -1.082 175.093 176.117 0.096 0.000 1.161 150 I CA -1.588 59.784 61.300 0.120 0.000 1.415 150 I CB -0.155 37.917 38.000 0.120 0.000 1.385 150 I HN 0.437 nan 8.210 nan 0.000 0.552 151 P HA 0.038 nan 4.420 nan 0.000 0.272 151 P C -0.754 176.501 177.300 -0.074 0.000 1.223 151 P CA -0.510 62.618 63.100 0.046 0.000 0.784 151 P CB 0.719 32.502 31.700 0.139 0.000 0.923 152 Q N 1.224 120.850 119.800 -0.290 0.000 2.364 152 Q HA 0.313 4.654 4.340 0.001 0.000 0.267 152 Q C -0.651 175.036 176.000 -0.522 0.000 0.999 152 Q CA 0.390 55.904 55.803 -0.481 0.000 0.886 152 Q CB 0.281 28.492 28.738 -0.878 0.000 1.243 152 Q HN 0.412 nan 8.270 nan 0.000 0.415 153 M N 2.128 121.614 119.600 -0.191 0.000 2.531 153 M HA 0.218 4.699 4.480 0.001 0.000 0.286 153 M C -1.082 175.279 176.300 0.102 0.000 1.232 153 M CA -0.498 54.761 55.300 -0.068 0.000 0.877 153 M CB 2.244 34.711 32.600 -0.222 0.000 1.726 153 M HN 0.747 nan 8.290 nan 0.000 0.463 154 D N -1.244 119.165 120.400 0.016 0.000 2.516 154 D HA 0.162 4.803 4.640 0.001 0.000 0.241 154 D C -0.666 175.607 176.300 -0.045 0.000 1.246 154 D CA 0.064 54.141 54.000 0.128 0.000 0.808 154 D CB 0.680 41.598 40.800 0.197 0.000 1.147 154 D HN 0.420 nan 8.370 nan 0.000 0.527 155 T N 0.217 114.493 114.554 -0.463 0.000 2.916 155 T HA 0.609 4.959 4.350 0.001 0.000 0.298 155 T C -1.306 172.999 174.700 -0.658 0.000 1.031 155 T CA -0.442 61.475 62.100 -0.304 0.000 0.993 155 T CB 1.344 70.125 68.868 -0.144 0.000 1.045 155 T HN -0.055 nan 8.240 nan 0.000 0.454 156 F N 1.431 121.412 119.950 0.051 0.000 2.578 156 F HA 0.612 5.139 4.527 0.001 0.000 0.311 156 F C -0.321 175.485 175.800 0.009 0.000 1.094 156 F CA -1.213 56.804 58.000 0.029 0.000 0.923 156 F CB 1.382 40.392 39.000 0.017 0.000 1.230 156 F HN 0.332 nan 8.300 nan 0.000 0.450 157 L N 2.070 123.349 121.223 0.094 0.000 2.452 157 L HA 0.268 4.609 4.340 0.001 0.000 0.267 157 L C 0.038 176.877 176.870 -0.051 0.000 1.188 157 L CA 0.213 55.008 54.840 -0.074 0.000 0.821 157 L CB 0.733 42.623 42.059 -0.282 0.000 1.102 157 L HN 0.580 nan 8.230 nan 0.000 0.470 158 Q N 3.604 123.334 119.800 -0.117 0.000 2.566 158 Q HA 0.046 4.386 4.340 0.001 0.000 0.221 158 Q C 0.748 176.657 176.000 -0.151 0.000 1.195 158 Q CA -0.018 55.737 55.803 -0.080 0.000 0.967 158 Q CB 0.575 29.292 28.738 -0.034 0.000 1.337 158 Q HN 0.547 nan 8.270 nan 0.000 0.553 159 K N 1.607 121.928 120.400 -0.131 0.000 2.152 159 K HA -0.291 4.030 4.320 0.001 0.000 0.206 159 K C 1.884 178.424 176.600 -0.100 0.000 1.048 159 K CA 1.549 57.743 56.287 -0.154 0.000 0.933 159 K CB 0.344 32.785 32.500 -0.098 0.000 0.721 159 K HN 0.342 nan 8.250 nan 0.000 0.447 160 Q N 1.165 120.931 119.800 -0.056 0.000 2.020 160 Q HA -0.188 4.153 4.340 0.001 0.000 0.202 160 Q C 1.513 177.513 176.000 -0.000 0.000 0.982 160 Q CA 2.152 57.943 55.803 -0.020 0.000 0.838 160 Q CB -0.077 28.654 28.738 -0.011 0.000 0.899 160 Q HN 0.310 nan 8.270 nan 0.000 0.423 161 E N 0.020 120.219 120.200 -0.001 0.000 2.106 161 E HA -0.114 4.237 4.350 0.001 0.000 0.192 161 E C 1.797 178.452 176.600 0.091 0.000 0.984 161 E CA 1.003 57.432 56.400 0.048 0.000 0.806 161 E CB -0.382 29.354 29.700 0.060 0.000 0.750 161 E HN 0.359 nan 8.360 nan 0.000 0.458 162 L N 1.424 122.627 121.223 -0.033 0.000 1.990 162 L HA -0.268 4.072 4.340 0.001 0.000 0.213 162 L C 1.746 178.701 176.870 0.142 0.000 1.072 162 L CA 2.013 56.811 54.840 -0.070 0.000 0.755 162 L CB -0.280 41.491 42.059 -0.481 0.000 0.889 162 L HN 0.110 nan 8.230 nan 0.000 0.432 163 E N -1.324 118.913 120.200 0.062 0.000 2.208 163 E HA -0.204 4.147 4.350 0.001 0.000 0.193 163 E C 2.131 178.819 176.600 0.147 0.000 0.988 163 E CA 0.867 57.352 56.400 0.142 0.000 0.828 163 E CB -0.081 29.676 29.700 0.095 0.000 0.763 163 E HN 0.667 nan 8.360 nan 0.000 0.478 164 Q N 0.304 120.170 119.800 0.109 0.000 2.084 164 Q HA -0.126 4.215 4.340 0.001 0.000 0.202 164 Q C 1.942 177.988 176.000 0.077 0.000 0.978 164 Q CA 1.264 57.118 55.803 0.084 0.000 0.844 164 Q CB 0.014 28.789 28.738 0.061 0.000 0.898 164 Q HN 0.142 nan 8.270 nan 0.000 0.426 165 R N -1.507 119.054 120.500 0.103 0.000 2.254 165 R HA 0.171 4.512 4.340 0.001 0.000 0.193 165 R C -0.254 175.878 176.300 -0.279 0.000 0.929 165 R CA 0.080 56.115 56.100 -0.108 0.000 1.038 165 R CB 0.668 30.863 30.300 -0.174 0.000 1.009 165 R HN 0.009 nan 8.270 nan 0.000 0.512 166 F N -0.401 119.665 119.950 0.193 0.000 2.593 166 F HA 0.351 4.878 4.527 0.001 0.000 0.320 166 F C -0.339 175.660 175.800 0.331 0.000 1.060 166 F CA -1.614 56.541 58.000 0.258 0.000 0.940 166 F CB 1.244 40.430 39.000 0.310 0.000 1.268 166 F HN -0.154 nan 8.300 nan 0.000 0.475 167 Y N -1.426 119.079 120.300 0.343 0.000 2.598 167 Y HA 0.602 5.152 4.550 0.001 0.000 0.340 167 Y C -0.771 175.004 175.900 -0.209 0.000 1.038 167 Y CA -1.786 56.385 58.100 0.117 0.000 1.100 167 Y CB 0.764 39.251 38.460 0.045 0.000 1.281 167 Y HN 0.514 nan 8.280 nan 0.000 0.488 168 D N 1.667 121.819 120.400 -0.413 0.000 2.344 168 D HA 0.034 4.675 4.640 0.001 0.000 0.253 168 D C -0.447 175.629 176.300 -0.374 0.000 1.255 168 D CA 0.307 53.796 54.000 -0.851 0.000 0.894 168 D CB 0.058 40.544 40.800 -0.523 0.000 1.067 168 D HN 0.707 nan 8.370 nan 0.000 0.492 169 N N 1.976 120.388 118.700 -0.479 0.000 2.321 169 N HA 0.053 4.794 4.740 0.001 0.000 0.242 169 N C 0.582 176.025 175.510 -0.112 0.000 1.141 169 N CA -0.178 52.736 53.050 -0.227 0.000 0.864 169 N CB 0.226 38.493 38.487 -0.367 0.000 1.100 169 N HN 0.109 nan 8.380 nan 0.000 0.510 170 S N -0.189 115.447 115.700 -0.106 0.000 2.442 170 S HA -0.085 4.386 4.470 0.001 0.000 0.236 170 S C 1.018 175.637 174.600 0.030 0.000 1.007 170 S CA 0.616 58.802 58.200 -0.022 0.000 0.965 170 S CB -0.032 63.172 63.200 0.007 0.000 0.773 170 S HN 0.415 nan 8.310 nan 0.000 0.504 171 D N 1.553 121.975 120.400 0.036 0.000 2.228 171 D HA -0.080 4.561 4.640 0.001 0.000 0.203 171 D C 1.410 177.749 176.300 0.065 0.000 0.988 171 D CA 1.013 55.046 54.000 0.056 0.000 0.864 171 D CB 0.010 40.847 40.800 0.062 0.000 0.928 171 D HN 0.302 nan 8.370 nan 0.000 0.469 172 K N 0.060 120.496 120.400 0.060 0.000 2.373 172 K HA 0.116 4.437 4.320 0.001 0.000 0.202 172 K C 1.644 178.305 176.600 0.103 0.000 1.025 172 K CA -0.271 56.066 56.287 0.083 0.000 1.115 172 K CB 0.612 33.168 32.500 0.093 0.000 0.858 172 K HN 0.115 nan 8.250 nan 0.000 0.525 173 L N 1.116 122.391 121.223 0.087 0.000 1.989 173 L HA -0.205 4.136 4.340 0.001 0.000 0.211 173 L C 1.918 178.901 176.870 0.189 0.000 1.071 173 L CA 1.693 56.613 54.840 0.134 0.000 0.749 173 L CB -0.583 41.562 42.059 0.142 0.000 0.890 173 L HN -0.119 nan 8.230 nan 0.000 0.431 174 V N 0.233 120.232 119.914 0.142 0.000 2.282 174 V HA -0.349 3.772 4.120 0.001 0.000 0.249 174 V C 2.305 178.465 176.094 0.109 0.000 1.057 174 V CA 2.156 64.527 62.300 0.119 0.000 1.032 174 V CB -0.963 30.912 31.823 0.087 0.000 0.645 174 V HN 0.515 nan 8.190 nan 0.000 0.447 175 D N -0.801 119.667 120.400 0.113 0.000 2.182 175 D HA -0.185 4.455 4.640 0.001 0.000 0.201 175 D C 1.859 178.222 176.300 0.105 0.000 0.986 175 D CA 1.314 55.371 54.000 0.095 0.000 0.847 175 D CB -0.278 40.582 40.800 0.099 0.000 0.942 175 D HN 0.514 nan 8.370 nan 0.000 0.467 176 F N 1.018 120.964 119.950 -0.006 0.000 2.293 176 F HA 0.073 4.601 4.527 0.001 0.000 0.297 176 F C 0.916 176.701 175.800 -0.026 0.000 1.089 176 F CA 0.324 58.302 58.000 -0.037 0.000 1.377 176 F CB 0.135 39.098 39.000 -0.062 0.000 1.051 176 F HN -0.208 nan 8.300 nan 0.000 0.511 177 L N 2.311 123.600 121.223 0.111 0.000 2.436 177 L HA 0.206 4.547 4.340 0.001 0.000 0.265 177 L C -1.816 175.007 176.870 -0.079 0.000 1.168 177 L CA -2.171 52.674 54.840 0.008 0.000 0.815 177 L CB -0.254 41.828 42.059 0.038 0.000 1.109 177 L HN -0.092 nan 8.230 nan 0.000 0.462 178 P HA -0.042 nan 4.420 nan 0.000 0.265 178 P C 0.268 177.527 177.300 -0.069 0.000 1.187 178 P CA -0.007 63.033 63.100 -0.099 0.000 0.766 178 P CB 0.524 32.162 31.700 -0.103 0.000 0.820 179 S N 0.331 115.997 115.700 -0.056 0.000 2.603 179 S HA -0.062 4.408 4.470 0.001 0.000 0.229 179 S C 1.327 175.910 174.600 -0.028 0.000 0.972 179 S CA 0.691 58.870 58.200 -0.035 0.000 0.935 179 S CB -0.766 62.416 63.200 -0.030 0.000 0.769 179 S HN 0.577 nan 8.310 nan 0.000 0.536 180 S N 0.142 115.820 115.700 -0.037 0.000 2.559 180 S HA 0.358 4.829 4.470 0.001 0.000 0.226 180 S C 0.316 174.897 174.600 -0.032 0.000 1.000 180 S CA -0.697 57.486 58.200 -0.030 0.000 0.948 180 S CB -0.494 62.688 63.200 -0.031 0.000 0.870 180 S HN 0.566 nan 8.310 nan 0.000 0.497 181 I N 2.018 122.561 120.570 -0.045 0.000 2.692 181 I HA 0.215 4.386 4.170 0.001 0.000 0.284 181 I C -0.471 175.638 176.117 -0.013 0.000 1.159 181 I CA 0.003 61.275 61.300 -0.047 0.000 1.423 181 I CB 0.896 38.844 38.000 -0.087 0.000 1.380 181 I HN 0.319 nan 8.210 nan 0.000 0.580 182 Q N 6.517 126.318 119.800 0.001 0.000 2.353 182 Q HA 0.524 4.864 4.340 0.001 0.000 0.268 182 Q C -1.583 174.445 176.000 0.047 0.000 1.045 182 Q CA -0.785 55.031 55.803 0.022 0.000 0.811 182 Q CB 2.275 31.023 28.738 0.018 0.000 1.305 182 Q HN 0.469 nan 8.270 nan 0.000 0.447 183 L N 2.101 123.360 121.223 0.060 0.000 2.334 183 L HA 0.343 4.684 4.340 0.001 0.000 0.276 183 L C 0.784 177.694 176.870 0.066 0.000 1.014 183 L CA -0.105 54.791 54.840 0.093 0.000 0.815 183 L CB 1.547 43.676 42.059 0.116 0.000 1.268 183 L HN 0.813 nan 8.230 nan 0.000 0.428 184 E N 1.490 121.730 120.200 0.065 0.000 2.170 184 E HA 0.038 4.389 4.350 0.001 0.000 0.191 184 E C 1.217 177.811 176.600 -0.010 0.000 0.981 184 E CA 0.504 56.916 56.400 0.020 0.000 0.830 184 E CB 0.235 29.938 29.700 0.005 0.000 0.775 184 E HN 0.867 nan 8.360 nan 0.000 0.470 185 G N 0.708 109.499 108.800 -0.014 0.000 2.750 185 G HA2 0.119 4.080 3.960 0.001 0.000 0.250 185 G HA3 0.119 4.080 3.960 0.001 0.000 0.250 185 G C 0.181 175.065 174.900 -0.028 0.000 1.230 185 G CA -0.192 44.869 45.100 -0.065 0.000 0.883 185 G HN 0.142 nan 8.290 nan 0.000 0.573 186 R N -1.297 119.180 120.500 -0.038 0.000 3.278 186 R HA 0.619 4.959 4.340 0.001 0.000 0.256 186 R C -1.471 174.818 176.300 -0.019 0.000 1.230 186 R CA -0.923 55.169 56.100 -0.014 0.000 1.006 186 R CB 0.618 30.921 30.300 0.005 0.000 1.440 186 R HN 0.612 nan 8.270 nan 0.000 0.449 187 L N 0.472 121.705 121.223 0.016 0.000 2.295 187 L HA 0.622 4.963 4.340 0.001 0.000 0.285 187 L C -1.378 175.525 176.870 0.056 0.000 1.035 187 L CA 0.458 55.324 54.840 0.043 0.000 0.806 187 L CB 2.059 44.152 42.059 0.057 0.000 1.214 187 L HN 0.752 nan 8.230 nan 0.000 0.426 188 T N 2.944 117.560 114.554 0.102 0.000 3.395 188 T HA 0.349 4.700 4.350 0.001 0.000 0.330 188 T C -1.016 173.808 174.700 0.207 0.000 1.076 188 T CA -0.574 61.611 62.100 0.141 0.000 1.070 188 T CB 1.279 70.223 68.868 0.125 0.000 1.119 188 T HN 0.543 nan 8.240 nan 0.000 0.462 189 S N 2.777 118.554 115.700 0.129 0.000 2.456 189 S HA 0.631 5.102 4.470 0.001 0.000 0.316 189 S C -0.615 174.023 174.600 0.063 0.000 1.089 189 S CA -0.675 57.572 58.200 0.078 0.000 1.101 189 S CB 1.480 64.708 63.200 0.048 0.000 0.995 189 S HN 0.671 nan 8.310 nan 0.000 0.468 190 Q N 2.399 122.204 119.800 0.007 0.000 2.347 190 Q HA 0.341 4.682 4.340 0.001 0.000 0.271 190 Q C -0.842 175.159 176.000 0.001 0.000 1.064 190 Q CA -0.653 55.162 55.803 0.021 0.000 0.800 190 Q CB 1.304 30.074 28.738 0.053 0.000 1.304 190 Q HN 0.677 nan 8.270 nan 0.000 0.438 191 E N 3.365 123.589 120.200 0.041 0.000 2.338 191 E HA 0.272 4.623 4.350 0.001 0.000 0.272 191 E C -1.474 175.210 176.600 0.140 0.000 1.029 191 E CA -0.300 56.133 56.400 0.055 0.000 0.872 191 E CB 0.606 30.320 29.700 0.024 0.000 1.015 191 E HN 0.688 nan 8.360 nan 0.000 0.417 192 W N 5.387 126.641 121.300 -0.077 0.000 2.802 192 W HA 0.274 4.935 4.660 0.001 0.000 0.331 192 W C -0.906 175.584 176.519 -0.049 0.000 1.021 192 W CA -0.490 56.815 57.345 -0.066 0.000 1.259 192 W CB 0.393 29.796 29.460 -0.094 0.000 1.323 192 W HN 0.807 nan 8.180 nan 0.000 0.432 193 N N 3.158 121.503 118.700 -0.591 0.000 2.688 193 N HA -0.205 4.536 4.740 0.001 0.000 0.258 193 N C 0.153 175.538 175.510 -0.207 0.000 1.016 193 N CA 1.030 53.781 53.050 -0.500 0.000 0.747 193 N CB -0.497 37.490 38.487 -0.833 0.000 0.895 193 N HN 0.642 nan 8.380 nan 0.000 0.543 194 G N 0.975 109.703 108.800 -0.120 0.000 2.857 194 G HA2 0.319 4.280 3.960 0.001 0.000 0.326 194 G HA3 0.319 4.280 3.960 0.001 0.000 0.326 194 G C 0.131 175.021 174.900 -0.016 0.000 0.950 194 G CA -0.547 44.510 45.100 -0.072 0.000 1.400 194 G HN 0.531 nan 8.290 nan 0.000 0.473 195 E N 1.476 121.693 120.200 0.028 0.000 2.248 195 E HA 0.503 4.853 4.350 0.001 0.000 0.272 195 E C -0.618 176.010 176.600 0.048 0.000 1.008 195 E CA -1.103 55.325 56.400 0.048 0.000 0.856 195 E CB 1.879 31.622 29.700 0.072 0.000 1.120 195 E HN 0.207 nan 8.360 nan 0.000 0.397 196 L N 2.758 124.000 121.223 0.031 0.000 2.360 196 L HA 0.207 4.548 4.340 0.001 0.000 0.276 196 L C -1.204 175.654 176.870 -0.019 0.000 1.121 196 L CA -0.088 54.757 54.840 0.009 0.000 0.845 196 L CB 0.955 43.022 42.059 0.012 0.000 1.143 196 L HN 0.456 nan 8.230 nan 0.000 0.452 197 V N 5.802 125.659 119.914 -0.095 0.000 2.444 197 V HA 0.546 4.667 4.120 0.001 0.000 0.294 197 V C -0.296 175.615 176.094 -0.305 0.000 1.022 197 V CA -0.767 61.392 62.300 -0.235 0.000 0.850 197 V CB 1.423 32.962 31.823 -0.474 0.000 0.992 197 V HN 0.800 nan 8.190 nan 0.000 0.426 198 K N 3.175 123.494 120.400 -0.134 0.000 2.535 198 K HA 0.750 5.071 4.320 0.001 0.000 0.250 198 K C -0.087 176.606 176.600 0.155 0.000 0.948 198 K CA 0.323 56.633 56.287 0.038 0.000 0.796 198 K CB 2.036 34.549 32.500 0.023 0.000 1.216 198 K HN 1.032 nan 8.250 nan 0.000 0.432 199 G N 2.489 111.459 108.800 0.284 0.000 2.292 199 G HA2 0.085 4.046 3.960 0.001 0.000 0.194 199 G HA3 0.085 4.046 3.960 0.001 0.000 0.194 199 G C -1.903 173.115 174.900 0.197 0.000 1.329 199 G CA -0.884 44.353 45.100 0.228 0.000 1.100 199 G HN 0.430 nan 8.290 nan 0.000 0.470 200 L N 2.300 123.543 121.223 0.033 0.000 2.427 200 L HA 0.443 4.784 4.340 0.001 0.000 0.264 200 L C -2.575 174.083 176.870 -0.353 0.000 0.989 200 L CA -1.552 53.256 54.840 -0.054 0.000 0.865 200 L CB 2.533 44.694 42.059 0.170 0.000 1.209 200 L HN 0.307 nan 8.230 nan 0.000 0.430 201 P HA 0.383 nan 4.420 nan 0.000 0.292 201 P C -1.031 175.812 177.300 -0.762 0.000 1.283 201 P CA -0.425 62.033 63.100 -1.071 0.000 0.835 201 P CB 2.617 33.679 31.700 -1.064 0.000 1.017 202 V N 2.283 121.604 119.914 -0.988 0.000 3.114 202 V HA 0.555 4.676 4.120 0.001 0.000 0.308 202 V C -1.652 173.812 176.094 -1.049 0.000 1.168 202 V CA -0.794 60.939 62.300 -0.944 0.000 1.015 202 V CB 2.283 33.607 31.823 -0.832 0.000 1.050 202 V HN 0.548 nan 8.190 nan 0.000 0.433 203 Q N 2.616 122.040 119.800 -0.628 0.000 2.353 203 Q HA 0.679 5.020 4.340 0.001 0.000 0.268 203 Q C -1.241 174.651 176.000 -0.181 0.000 1.045 203 Q CA -0.480 55.099 55.803 -0.375 0.000 0.811 203 Q CB 1.916 30.527 28.738 -0.212 0.000 1.305 203 Q HN 0.936 nan 8.270 nan 0.000 0.447 204 E N 3.345 123.568 120.200 0.037 0.000 2.354 204 E HA 0.243 4.594 4.350 0.001 0.000 0.283 204 E C -0.837 175.882 176.600 0.200 0.000 0.938 204 E CA -0.385 56.111 56.400 0.159 0.000 0.777 204 E CB 1.190 31.075 29.700 0.309 0.000 1.222 204 E HN 0.725 nan 8.360 nan 0.000 0.423 205 K N 0.852 121.328 120.400 0.126 0.000 1.888 205 K HA -0.287 4.034 4.320 0.001 0.000 0.114 205 K C 0.902 177.514 176.600 0.019 0.000 1.252 205 K CA 1.776 58.119 56.287 0.094 0.000 0.446 205 K CB -1.235 31.358 32.500 0.154 0.000 0.566 205 K HN 0.668 nan 8.250 nan 0.000 0.937 206 G N -0.109 108.638 108.800 -0.087 0.000 3.233 206 G HA2 0.243 4.204 3.960 0.001 0.000 0.227 206 G HA3 0.243 4.204 3.960 0.001 0.000 0.227 206 G C -0.641 173.980 174.900 -0.465 0.000 1.175 206 G CA 0.149 45.062 45.100 -0.313 0.000 0.781 206 G HN 0.254 nan 8.290 nan 0.000 0.542 207 Y N -0.176 120.122 120.300 -0.003 0.000 2.485 207 Y HA 0.455 5.006 4.550 0.002 0.000 0.345 207 Y C 0.185 176.067 175.900 -0.030 0.000 0.998 207 Y CA -1.323 56.763 58.100 -0.024 0.000 1.059 207 Y CB 1.625 40.064 38.460 -0.036 0.000 1.234 207 Y HN 0.138 nan 8.280 nan 0.000 0.461 208 Q N 3.165 123.004 119.800 0.066 0.000 2.293 208 Q HA 0.714 5.055 4.340 0.001 0.000 0.261 208 Q C -1.665 174.315 176.000 -0.032 0.000 0.960 208 Q CA -0.702 55.045 55.803 -0.095 0.000 0.882 208 Q CB 1.623 30.300 28.738 -0.102 0.000 1.275 208 Q HN 0.598 nan 8.270 nan 0.000 0.445 209 F N -0.538 119.262 119.950 -0.250 0.000 2.599 209 F HA 0.652 5.180 4.527 0.002 0.000 0.311 209 F C -1.764 173.808 175.800 -0.379 0.000 1.076 209 F CA -1.453 56.360 58.000 -0.311 0.000 0.937 209 F CB 1.297 40.016 39.000 -0.467 0.000 1.282 209 F HN 0.461 nan 8.300 nan 0.000 0.460 210 Y N 1.377 121.475 120.300 -0.337 0.000 2.361 210 Y HA 0.546 5.097 4.550 0.001 0.000 0.337 210 Y C -0.996 174.714 175.900 -0.318 0.000 0.965 210 Y CA -1.171 56.715 58.100 -0.357 0.000 1.091 210 Y CB 1.634 39.984 38.460 -0.183 0.000 1.182 210 Y HN 0.444 nan 8.280 nan 0.000 0.450 211 F N 2.048 121.983 119.950 -0.024 0.000 2.506 211 F HA 0.300 4.828 4.527 0.001 0.000 0.371 211 F C 0.809 176.643 175.800 0.057 0.000 1.078 211 F CA -0.597 57.343 58.000 -0.100 0.000 1.195 211 F CB 0.287 39.081 39.000 -0.343 0.000 1.099 211 F HN 0.325 nan 8.300 nan 0.000 0.548 212 T N 1.890 116.611 114.554 0.278 0.000 2.916 212 T HA 0.778 5.129 4.350 0.001 0.000 0.292 212 T C -1.367 173.460 174.700 0.211 0.000 1.064 212 T CA -0.942 61.288 62.100 0.216 0.000 1.011 212 T CB 1.919 70.919 68.868 0.220 0.000 1.152 212 T HN 0.488 nan 8.240 nan 0.000 0.510 213 L N 1.489 122.769 121.223 0.094 0.000 2.381 213 L HA 0.694 5.035 4.340 0.001 0.000 0.274 213 L C -1.993 174.827 176.870 -0.083 0.000 0.988 213 L CA -0.810 54.030 54.840 -0.000 0.000 0.824 213 L CB 1.427 43.373 42.059 -0.188 0.000 1.263 213 L HN 0.838 nan 8.230 nan 0.000 0.410 214 Y N 2.700 122.960 120.300 -0.067 0.000 2.377 214 Y HA 0.733 5.284 4.550 0.002 0.000 0.339 214 Y C 0.161 176.073 175.900 0.020 0.000 1.011 214 Y CA -0.380 57.685 58.100 -0.057 0.000 1.093 214 Y CB 2.509 40.960 38.460 -0.016 0.000 1.201 214 Y HN 0.580 nan 8.280 nan 0.000 0.455 215 T N 3.165 117.692 114.554 -0.046 0.000 2.900 215 T HA 0.287 4.638 4.350 0.001 0.000 0.295 215 T C -0.859 173.903 174.700 0.104 0.000 1.044 215 T CA -1.171 60.940 62.100 0.018 0.000 0.995 215 T CB 1.397 70.158 68.868 -0.179 0.000 1.072 215 T HN 0.377 nan 8.240 nan 0.000 0.473 216 K N 1.999 122.460 120.400 0.101 0.000 2.489 216 K HA 0.125 4.446 4.320 0.001 0.000 0.278 216 K C 0.279 176.959 176.600 0.133 0.000 1.000 216 K CA 0.217 56.403 56.287 -0.168 0.000 1.012 216 K CB 0.433 32.797 32.500 -0.228 0.000 0.903 216 K HN 0.383 nan 8.250 nan 0.000 0.485 217 K N 2.179 122.640 120.400 0.102 0.000 2.276 217 K HA 0.067 4.388 4.320 0.001 0.000 0.259 217 K C -0.114 176.514 176.600 0.046 0.000 1.001 217 K CA -0.705 55.683 56.287 0.168 0.000 0.927 217 K CB 0.364 32.908 32.500 0.074 0.000 0.969 217 K HN 0.212 nan 8.250 nan 0.000 0.490 218 L N 2.157 123.383 121.223 0.005 0.000 2.467 218 L HA 0.082 4.423 4.340 0.001 0.000 0.270 218 L C 0.196 177.060 176.870 -0.010 0.000 1.205 218 L CA 0.780 55.622 54.840 0.003 0.000 0.828 218 L CB 0.241 42.296 42.059 -0.007 0.000 1.101 218 L HN 0.598 nan 8.230 nan 0.000 0.479 219 E N 1.158 121.367 120.200 0.015 0.000 2.210 219 E HA 0.279 4.630 4.350 0.001 0.000 0.266 219 E C -0.946 175.706 176.600 0.086 0.000 0.883 219 E CA -0.925 55.484 56.400 0.015 0.000 0.761 219 E CB 1.436 31.143 29.700 0.011 0.000 1.156 219 E HN 0.419 nan 8.360 nan 0.000 0.412 220 H N 0.937 119.943 119.070 -0.106 0.000 2.836 220 H HA -0.003 4.554 4.556 0.001 0.000 0.368 220 H C -0.384 174.780 175.328 -0.273 0.000 1.164 220 H CA 0.420 56.338 56.048 -0.217 0.000 1.425 220 H CB 0.350 29.911 29.762 -0.335 0.000 1.414 220 H HN 0.450 nan 8.280 nan 0.000 0.614 221 H N 3.129 122.058 119.070 -0.234 0.000 2.787 221 H HA 0.088 4.645 4.556 0.001 0.000 0.275 221 H C 0.267 175.498 175.328 -0.161 0.000 1.183 221 H CA -0.556 55.400 56.048 -0.154 0.000 1.290 221 H CB 0.071 29.786 29.762 -0.078 0.000 1.438 221 H HN 0.610 nan 8.280 nan 0.000 0.487 222 H N 3.114 122.310 119.070 0.210 0.000 2.418 222 H HA 0.029 4.586 4.556 0.002 0.000 0.300 222 H C 0.098 175.516 175.328 0.151 0.000 1.041 222 H CA 0.636 56.754 56.048 0.117 0.000 1.364 222 H CB 0.630 30.473 29.762 0.136 0.000 1.439 222 H HN 0.672 nan 8.280 nan 0.000 0.540 223 H N -0.750 118.473 119.070 0.254 0.000 3.085 223 H HA 0.261 4.818 4.556 0.002 0.000 0.356 223 H C -1.625 173.886 175.328 0.305 0.000 1.178 223 H CA -0.593 55.582 56.048 0.210 0.000 1.214 223 H CB 1.395 31.245 29.762 0.147 0.000 1.881 223 H HN 0.140 nan 8.280 nan 0.000 0.538 224 H N 3.317 122.158 119.070 -0.381 0.000 2.658 224 H HA 0.168 4.725 4.556 0.002 0.000 0.337 224 H C -0.947 174.019 175.328 -0.603 0.000 1.009 224 H CA -0.716 55.151 56.048 -0.300 0.000 1.231 224 H CB 0.765 30.432 29.762 -0.157 0.000 1.508 224 H HN 0.845 nan 8.280 nan 0.000 0.517 225 H N 4.886 123.577 119.070 -0.631 0.000 3.107 225 H HA 0.069 4.626 4.556 0.002 0.000 0.301 225 H C -0.598 174.448 175.328 -0.470 0.000 0.981 225 H CA 0.789 56.613 56.048 -0.373 0.000 1.443 225 H CB -0.024 29.575 29.762 -0.272 0.000 1.479 225 H HN 0.504 nan 8.280 nan 0.000 0.564 226 H N 4.358 123.033 119.070 -0.659 0.000 2.621 226 H HA 0.244 4.801 4.556 0.001 0.000 0.360 226 H C 0.329 175.234 175.328 -0.706 0.000 1.163 226 H CA -0.710 55.007 56.048 -0.551 0.000 1.194 226 H CB 1.085 30.735 29.762 -0.186 0.000 1.649 226 H HN 0.753 nan 8.280 nan 0.000 0.532 227 H N 0.000 119.028 119.070 -0.070 0.000 2.539 227 H HA 0.000 4.557 4.556 0.001 0.000 0.296 227 H CA 0.000 56.031 56.048 -0.028 0.000 1.023 227 H CB 0.000 29.780 29.762 0.030 0.000 1.292 227 H HN 0.000 nan 8.280 nan 0.000 0.496