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_A 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 56.284 56.287 -0.005 0.000 0.838 3 K CB 0.000 32.498 32.500 -0.003 0.000 1.064 4 V N 1.275 121.173 119.914 -0.027 0.000 2.509 4 V HA 0.576 4.826 4.120 0.217 0.000 0.284 4 V C -2.714 173.356 176.094 -0.041 0.000 1.047 4 V CA -1.697 60.577 62.300 -0.044 0.000 0.952 4 V CB 0.865 32.651 31.823 -0.062 0.000 0.988 4 V HN -0.034 nan 8.190 nan 0.000 0.469 5 P HA 0.256 nan 4.420 nan 0.000 0.268 5 P C -0.820 176.441 177.300 -0.065 0.000 1.205 5 P CA -0.007 63.096 63.100 0.005 0.000 0.771 5 P CB 0.838 32.578 31.700 0.066 0.000 0.858 6 V N 4.560 124.453 119.914 -0.035 0.000 2.370 6 V HA 0.305 4.555 4.120 0.217 0.000 0.283 6 V C 0.010 176.046 176.094 -0.098 0.000 1.023 6 V CA -0.415 61.830 62.300 -0.092 0.000 0.857 6 V CB 1.679 33.462 31.823 -0.066 0.000 0.985 6 V HN 0.224 nan 8.190 nan 0.000 0.443 7 V N 3.946 123.760 119.914 -0.168 0.000 2.443 7 V HA 0.628 4.878 4.120 0.217 0.000 0.293 7 V C 0.668 176.686 176.094 -0.127 0.000 1.021 7 V CA -0.546 61.691 62.300 -0.104 0.000 0.848 7 V CB 1.805 33.651 31.823 0.039 0.000 0.998 7 V HN 0.908 nan 8.190 nan 0.000 0.424 8 G N 4.201 112.697 108.800 -0.507 0.000 2.403 8 G HA2 0.605 4.696 3.960 0.217 0.000 0.259 8 G HA3 0.605 4.696 3.960 0.217 0.000 0.259 8 G C -0.783 174.133 174.900 0.027 0.000 1.244 8 G CA -0.183 44.554 45.100 -0.605 0.000 0.849 8 G HN 0.700 nan 8.290 nan 0.000 0.532 9 I N 2.177 122.938 120.570 0.319 0.000 2.533 9 I HA 0.690 4.990 4.170 0.217 0.000 0.290 9 I C -1.280 175.077 176.117 0.400 0.000 1.056 9 I CA -0.924 60.614 61.300 0.398 0.000 1.057 9 I CB 2.107 40.354 38.000 0.411 0.000 1.240 9 I HN 0.432 nan 8.210 nan 0.000 0.423 10 V N 6.460 126.547 119.914 0.288 0.000 3.098 10 V HA 0.805 5.055 4.120 0.217 0.000 0.294 10 V C -1.344 174.830 176.094 0.132 0.000 1.351 10 V CA -0.210 62.177 62.300 0.146 0.000 0.999 10 V CB 2.132 33.828 31.823 -0.211 0.000 1.104 10 V HN 0.861 nan 8.190 nan 0.000 0.438 11 A N 4.690 127.593 122.820 0.139 0.000 2.287 11 A HA 1.004 5.455 4.320 0.217 0.000 0.317 11 A C -0.172 177.510 177.584 0.163 0.000 1.220 11 A CA 0.105 52.210 52.037 0.113 0.000 0.835 11 A CB 1.246 20.362 19.000 0.193 0.000 1.180 11 A HN 2.095 nan 8.150 nan 0.000 0.500 12 A N 2.254 125.063 122.820 -0.019 0.000 2.393 12 A HA 0.673 5.124 4.320 0.217 0.000 0.306 12 A C -1.023 176.483 177.584 -0.130 0.000 1.050 12 A CA -0.497 51.549 52.037 0.015 0.000 0.724 12 A CB 1.040 20.008 19.000 -0.054 0.000 1.248 12 A HN 1.158 nan 8.150 nan 0.000 0.424 13 L N 2.976 124.179 121.223 -0.034 0.000 2.281 13 L HA 0.436 4.906 4.340 0.217 0.000 0.285 13 L C -0.288 176.583 176.870 0.002 0.000 1.074 13 L CA -0.003 54.776 54.840 -0.102 0.000 0.817 13 L CB 0.338 42.433 42.059 0.059 0.000 1.168 13 L HN 0.650 nan 8.230 nan 0.000 0.434 14 L N 6.950 128.136 121.223 -0.062 0.000 2.453 14 L HA 0.316 4.787 4.340 0.217 0.000 0.261 14 L C -1.192 175.846 176.870 0.280 0.000 1.179 14 L CA -1.306 53.579 54.840 0.074 0.000 0.813 14 L CB 0.167 42.236 42.059 0.016 0.000 1.110 14 L HN 0.549 nan 8.230 nan 0.000 0.466 15 P HA -0.002 nan 4.420 nan 0.000 0.245 15 P C 0.581 177.958 177.300 0.130 0.000 1.203 15 P CA 0.585 63.818 63.100 0.221 0.000 0.792 15 P CB 0.447 32.255 31.700 0.180 0.000 0.997 16 E N 0.001 120.295 120.200 0.156 0.000 2.435 16 E HA 0.091 4.571 4.350 0.217 0.000 0.195 16 E C 0.995 177.735 176.600 0.233 0.000 1.029 16 E CA 0.019 56.509 56.400 0.151 0.000 0.865 16 E CB -0.445 29.363 29.700 0.179 0.000 0.833 16 E HN 0.259 nan 8.360 nan 0.000 0.510 17 M N -0.032 119.677 119.600 0.182 0.000 2.353 17 M HA -0.138 4.472 4.480 0.217 0.000 0.202 17 M C 0.444 176.864 176.300 0.199 0.000 0.434 17 M CA 0.644 56.015 55.300 0.118 0.000 0.477 17 M CB -1.921 30.680 32.600 0.002 0.000 1.592 17 M HN 0.071 nan 8.290 nan 0.000 0.895 18 G N 1.056 109.985 108.800 0.216 0.000 2.442 18 G HA2 0.505 4.595 3.960 0.217 0.000 0.249 18 G HA3 0.505 4.595 3.960 0.217 0.000 0.249 18 G C 0.765 175.655 174.900 -0.017 0.000 1.263 18 G CA -0.087 44.943 45.100 -0.117 0.000 0.846 18 G HN 0.819 nan 8.290 nan 0.000 0.555 19 I N -0.485 119.978 120.570 -0.178 0.000 4.557 19 I HA 0.552 4.852 4.170 0.217 0.000 0.333 19 I C 0.583 176.527 176.117 -0.289 0.000 1.332 19 I CA -0.239 61.016 61.300 -0.076 0.000 1.240 19 I CB 0.850 38.865 38.000 0.025 0.000 1.312 19 I HN 0.625 nan 8.210 nan 0.000 0.457 20 G N 1.086 109.694 108.800 -0.320 0.000 2.632 20 G HA2 0.559 4.650 3.960 0.217 0.000 0.292 20 G HA3 0.559 4.650 3.960 0.217 0.000 0.292 20 G C -2.343 172.481 174.900 -0.126 0.000 1.465 20 G CA -0.458 44.484 45.100 -0.263 0.000 0.824 20 G HN 0.040 nan 8.290 nan 0.000 0.509 21 F N 0.652 120.447 119.950 -0.259 0.000 2.623 21 F HA 0.431 5.089 4.527 0.218 0.000 0.323 21 F C 0.481 176.198 175.800 -0.139 0.000 1.158 21 F CA -0.578 57.315 58.000 -0.179 0.000 1.030 21 F CB 1.797 40.703 39.000 -0.158 0.000 1.280 21 F HN 0.721 nan 8.300 nan 0.000 0.474 22 Q N 4.333 123.736 119.800 -0.661 0.000 2.434 22 Q HA -0.213 4.257 4.340 0.217 0.000 0.299 22 Q C 1.063 176.887 176.000 -0.294 0.000 1.286 22 Q CA 1.294 56.762 55.803 -0.558 0.000 0.872 22 Q CB -1.704 26.565 28.738 -0.781 0.000 1.193 22 Q HN 1.673 nan 8.270 nan 0.000 0.466 23 G N -1.161 107.512 108.800 -0.213 0.000 2.175 23 G HA2 -0.249 3.842 3.960 0.217 0.000 0.244 23 G HA3 -0.249 3.842 3.960 0.217 0.000 0.244 23 G C -0.081 174.730 174.900 -0.148 0.000 0.982 23 G CA 0.156 45.164 45.100 -0.152 0.000 0.641 23 G HN 0.387 nan 8.290 nan 0.000 0.527 24 N N -0.617 117.982 118.700 -0.168 0.000 2.405 24 N HA 0.588 5.459 4.740 0.217 0.000 0.285 24 N C 0.110 175.469 175.510 -0.253 0.000 1.262 24 N CA -0.748 52.194 53.050 -0.179 0.000 0.773 24 N CB 1.300 39.700 38.487 -0.145 0.000 1.490 24 N HN 0.136 nan 8.380 nan 0.000 0.486 25 L N 1.553 122.570 121.223 -0.343 0.000 2.456 25 L HA 0.202 4.672 4.340 0.217 0.000 0.272 25 L C -1.209 175.256 176.870 -0.676 0.000 1.189 25 L CA -1.058 53.406 54.840 -0.627 0.000 0.846 25 L CB 0.156 41.818 42.059 -0.662 0.000 1.111 25 L HN 0.371 nan 8.230 nan 0.000 0.475 26 P HA 0.011 nan 4.420 nan 0.000 0.245 26 P C -1.182 175.953 177.300 -0.275 0.000 1.212 26 P CA 0.339 63.105 63.100 -0.558 0.000 0.774 26 P CB 0.048 31.487 31.700 -0.435 0.000 0.999 27 W N -2.080 119.145 121.300 -0.125 0.000 3.042 27 W HA 0.720 5.511 4.660 0.219 0.000 0.342 27 W C -1.141 175.308 176.519 -0.117 0.000 1.240 27 W CA -1.249 56.013 57.345 -0.138 0.000 1.166 27 W CB 0.596 29.825 29.460 -0.385 0.000 1.469 27 W HN -0.485 nan 8.180 nan 0.000 0.579 28 R N 2.023 122.640 120.500 0.194 0.000 2.468 28 R HA 0.611 5.081 4.340 0.217 0.000 0.302 28 R C -2.160 174.226 176.300 0.144 0.000 1.041 28 R CA -0.987 55.179 56.100 0.111 0.000 0.899 28 R CB 0.354 30.682 30.300 0.047 0.000 1.167 28 R HN 0.739 nan 8.270 nan 0.000 0.483 29 L N 4.362 125.662 121.223 0.128 0.000 2.377 29 L HA 0.536 5.006 4.340 0.217 0.000 0.270 29 L C 1.041 177.951 176.870 0.066 0.000 0.991 29 L CA -0.724 54.157 54.840 0.068 0.000 0.851 29 L CB 2.040 44.020 42.059 -0.131 0.000 1.218 29 L HN 0.792 nan 8.230 nan 0.000 0.420 30 A N 2.937 125.812 122.820 0.092 0.000 1.972 30 A HA -0.121 4.330 4.320 0.217 0.000 0.219 30 A C 2.094 179.753 177.584 0.126 0.000 1.169 30 A CA 1.399 53.487 52.037 0.085 0.000 0.635 30 A CB -0.138 18.906 19.000 0.074 0.000 0.810 30 A HN 0.728 nan 8.150 nan 0.000 0.446 31 K N -0.786 119.727 120.400 0.189 0.000 2.155 31 K HA -0.078 4.373 4.320 0.217 0.000 0.203 31 K C 1.955 178.776 176.600 0.367 0.000 1.052 31 K CA 0.914 57.370 56.287 0.281 0.000 0.948 31 K CB -0.044 32.667 32.500 0.352 0.000 0.728 31 K HN 0.458 nan 8.250 nan 0.000 0.448 32 E N 1.188 121.522 120.200 0.222 0.000 2.028 32 E HA -0.149 4.331 4.350 0.217 0.000 0.190 32 E C 1.921 178.670 176.600 0.248 0.000 0.984 32 E CA 0.944 57.435 56.400 0.152 0.000 0.800 32 E CB 0.003 29.497 29.700 -0.345 0.000 0.758 32 E HN 0.046 nan 8.360 nan 0.000 0.448 33 M N 1.623 121.315 119.600 0.153 0.000 2.144 33 M HA -0.194 4.417 4.480 0.217 0.000 0.260 33 M C 2.074 178.498 176.300 0.207 0.000 1.067 33 M CA 1.751 57.150 55.300 0.165 0.000 1.095 33 M CB -0.339 32.298 32.600 0.061 0.000 1.365 33 M HN -0.040 nan 8.290 nan 0.000 0.406 34 K N -1.611 118.894 120.400 0.175 0.000 2.025 34 K HA -0.224 4.226 4.320 0.217 0.000 0.207 34 K C 2.163 178.832 176.600 0.114 0.000 1.049 34 K CA 1.610 57.972 56.287 0.126 0.000 0.933 34 K CB -0.628 31.946 32.500 0.124 0.000 0.714 34 K HN 0.444 nan 8.250 nan 0.000 0.438 35 Y N 0.557 120.876 120.300 0.032 0.000 2.081 35 Y HA -0.340 4.341 4.550 0.218 0.000 0.280 35 Y C 2.002 177.859 175.900 -0.072 0.000 1.163 35 Y CA 2.343 60.371 58.100 -0.120 0.000 1.135 35 Y CB -0.501 37.785 38.460 -0.291 0.000 0.970 35 Y HN 0.215 nan 8.280 nan 0.000 0.498 36 F N 0.752 120.723 119.950 0.035 0.000 2.095 36 F HA -0.224 4.427 4.527 0.207 0.000 0.298 36 F C 2.669 178.357 175.800 -0.187 0.000 1.104 36 F CA 2.154 60.102 58.000 -0.088 0.000 1.232 36 F CB -0.598 38.423 39.000 0.035 0.000 0.987 36 F HN -0.048 nan 8.300 nan 0.000 0.475 37 R N 0.569 120.952 120.500 -0.194 0.000 2.097 37 R HA -0.233 4.237 4.340 0.217 0.000 0.236 37 R C 2.256 178.354 176.300 -0.337 0.000 1.135 37 R CA 2.479 58.415 56.100 -0.274 0.000 0.934 37 R CB -0.560 29.710 30.300 -0.049 0.000 0.846 37 R HN 0.448 nan 8.270 nan 0.000 0.431 38 E N -0.494 119.548 120.200 -0.263 0.000 2.085 38 E HA -0.187 4.294 4.350 0.217 0.000 0.194 38 E C 2.056 178.437 176.600 -0.365 0.000 0.994 38 E CA 1.593 57.836 56.400 -0.261 0.000 0.801 38 E CB -0.039 29.543 29.700 -0.196 0.000 0.743 38 E HN 0.190 nan 8.360 nan 0.000 0.453 39 V N 1.402 120.990 119.914 -0.543 0.000 2.295 39 V HA -0.255 3.996 4.120 0.217 0.000 0.246 39 V C 2.711 178.417 176.094 -0.646 0.000 1.049 39 V CA 2.273 64.211 62.300 -0.603 0.000 1.024 39 V CB -0.801 30.528 31.823 -0.823 0.000 0.648 39 V HN 0.523 nan 8.190 nan 0.000 0.447 40 T N -3.716 110.324 114.554 -0.857 0.000 2.951 40 T HA -0.130 4.350 4.350 0.217 0.000 0.268 40 T C 1.708 176.186 174.700 -0.371 0.000 1.073 40 T CA 1.705 63.290 62.100 -0.858 0.000 1.134 40 T CB -0.333 67.954 68.868 -0.969 0.000 0.884 40 T HN 0.445 nan 8.240 nan 0.000 0.479 41 T N 1.882 116.244 114.554 -0.320 0.000 2.814 41 T HA 0.309 4.789 4.350 0.217 0.000 0.254 41 T C 0.772 175.403 174.700 -0.115 0.000 1.037 41 T CA 0.157 62.155 62.100 -0.170 0.000 1.143 41 T CB -0.389 68.390 68.868 -0.147 0.000 0.866 41 T HN 0.286 nan 8.240 nan 0.000 0.431 42 L N 2.783 123.923 121.223 -0.137 0.000 2.485 42 L HA 0.226 4.696 4.340 0.217 0.000 0.275 42 L C 0.721 177.547 176.870 -0.073 0.000 1.207 42 L CA -0.175 54.605 54.840 -0.101 0.000 0.855 42 L CB 0.201 42.190 42.059 -0.116 0.000 1.114 42 L HN 0.345 nan 8.230 nan 0.000 0.485 43 T N -1.950 112.568 114.554 -0.059 0.000 2.907 43 T HA 0.325 4.805 4.350 0.217 0.000 0.292 43 T C 0.607 175.271 174.700 -0.060 0.000 1.043 43 T CA -0.978 61.090 62.100 -0.054 0.000 1.003 43 T CB 1.627 70.471 68.868 -0.041 0.000 1.084 43 T HN 0.384 nan 8.240 nan 0.000 0.483 44 N N 0.700 119.359 118.700 -0.068 0.000 2.270 44 N HA -0.014 4.856 4.740 0.217 0.000 0.181 44 N C 0.062 175.545 175.510 -0.046 0.000 1.016 44 N CA 0.896 53.909 53.050 -0.060 0.000 0.870 44 N CB -0.128 38.317 38.487 -0.070 0.000 0.979 44 N HN 0.756 nan 8.380 nan 0.000 0.431 45 D N 0.474 120.847 120.400 -0.045 0.000 2.329 45 D HA 0.062 4.832 4.640 0.217 0.000 0.232 45 D C 0.612 176.894 176.300 -0.030 0.000 1.088 45 D CA -0.471 53.508 54.000 -0.035 0.000 0.835 45 D CB 0.553 41.333 40.800 -0.034 0.000 1.078 45 D HN 0.094 nan 8.370 nan 0.000 0.495 46 N N 1.753 120.438 118.700 -0.026 0.000 2.348 46 N HA -0.233 4.638 4.740 0.217 0.000 0.185 46 N C 1.165 176.665 175.510 -0.018 0.000 1.019 46 N CA 1.547 54.584 53.050 -0.022 0.000 0.880 46 N CB -0.222 38.254 38.487 -0.018 0.000 0.965 46 N HN 0.213 nan 8.380 nan 0.000 0.437 47 S N -1.994 113.695 115.700 -0.018 0.000 2.575 47 S HA 0.154 4.754 4.470 0.217 0.000 0.215 47 S C 0.358 174.948 174.600 -0.015 0.000 0.966 47 S CA -0.529 57.662 58.200 -0.014 0.000 0.911 47 S CB -0.050 63.142 63.200 -0.013 0.000 0.780 47 S HN 0.216 nan 8.310 nan 0.000 0.514 48 K N 0.904 121.292 120.400 -0.020 0.000 2.123 48 K HA 0.491 4.941 4.320 0.217 0.000 0.248 48 K C -0.315 176.276 176.600 -0.016 0.000 0.969 48 K CA -0.615 55.660 56.287 -0.021 0.000 0.882 48 K CB 1.036 33.519 32.500 -0.029 0.000 1.080 48 K HN 0.268 nan 8.250 nan 0.000 0.441 49 Q N 0.718 120.510 119.800 -0.012 0.000 2.416 49 Q HA 0.334 4.804 4.340 0.217 0.000 0.279 49 Q C -0.702 175.298 176.000 0.000 0.000 1.101 49 Q CA -1.126 54.675 55.803 -0.003 0.000 0.830 49 Q CB 1.701 30.443 28.738 0.008 0.000 1.402 49 Q HN 0.457 nan 8.270 nan 0.000 0.445 50 N N -0.100 118.614 118.700 0.023 0.000 2.476 50 N HA 0.379 5.249 4.740 0.217 0.000 0.275 50 N C -0.834 174.712 175.510 0.059 0.000 1.190 50 N CA -0.293 52.790 53.050 0.055 0.000 0.977 50 N CB 1.296 39.891 38.487 0.179 0.000 1.200 50 N HN 0.186 nan 8.380 nan 0.000 0.515 51 V N 0.816 120.763 119.914 0.056 0.000 2.539 51 V HA 0.384 4.634 4.120 0.217 0.000 0.292 51 V C 0.141 176.316 176.094 0.135 0.000 1.045 51 V CA -0.789 61.547 62.300 0.059 0.000 0.945 51 V CB 1.604 33.426 31.823 -0.001 0.000 0.993 51 V HN 0.474 nan 8.190 nan 0.000 0.464 52 V N 3.174 123.172 119.914 0.141 0.000 2.448 52 V HA 0.682 4.933 4.120 0.217 0.000 0.295 52 V C -0.603 175.589 176.094 0.163 0.000 1.025 52 V CA -0.555 61.857 62.300 0.188 0.000 0.859 52 V CB 1.384 33.328 31.823 0.201 0.000 0.988 52 V HN 0.653 nan 8.190 nan 0.000 0.431 53 I N 6.649 127.310 120.570 0.151 0.000 2.441 53 I HA 0.717 5.018 4.170 0.217 0.000 0.295 53 I C -0.018 176.166 176.117 0.112 0.000 0.994 53 I CA -0.579 60.789 61.300 0.113 0.000 1.144 53 I CB 1.918 39.961 38.000 0.071 0.000 1.314 53 I HN 0.881 nan 8.210 nan 0.000 0.445 54 M N 3.882 123.544 119.600 0.103 0.000 2.520 54 M HA 0.702 5.313 4.480 0.217 0.000 0.283 54 M C -0.581 175.748 176.300 0.048 0.000 1.237 54 M CA -0.670 54.676 55.300 0.076 0.000 0.885 54 M CB 1.963 34.655 32.600 0.153 0.000 1.727 54 M HN 0.499 nan 8.290 nan 0.000 0.468 55 G N 1.063 109.860 108.800 -0.005 0.000 2.606 55 G HA2 0.231 4.321 3.960 0.217 0.000 0.252 55 G HA3 0.231 4.321 3.960 0.217 0.000 0.252 55 G C 0.455 175.373 174.900 0.030 0.000 1.206 55 G CA -0.516 44.572 45.100 -0.020 0.000 0.861 55 G HN 0.933 nan 8.290 nan 0.000 0.561 56 R N 0.490 120.974 120.500 -0.027 0.000 2.103 56 R HA -0.106 4.364 4.340 0.217 0.000 0.242 56 R C 2.164 178.526 176.300 0.104 0.000 1.142 56 R CA 1.767 57.874 56.100 0.011 0.000 0.960 56 R CB -0.348 29.854 30.300 -0.164 0.000 0.858 56 R HN 0.649 nan 8.270 nan 0.000 0.439 57 K N -0.875 119.542 120.400 0.028 0.000 2.155 57 K HA -0.027 4.424 4.320 0.217 0.000 0.203 57 K C 2.097 178.714 176.600 0.029 0.000 1.052 57 K CA 1.642 57.940 56.287 0.019 0.000 0.948 57 K CB -0.063 32.422 32.500 -0.027 0.000 0.728 57 K HN 0.165 nan 8.250 nan 0.000 0.448 58 T N 0.988 115.563 114.554 0.036 0.000 2.737 58 T HA -0.187 4.294 4.350 0.217 0.000 0.265 58 T C 1.209 175.971 174.700 0.104 0.000 1.038 58 T CA 0.964 63.082 62.100 0.030 0.000 1.144 58 T CB -0.276 68.591 68.868 -0.001 0.000 0.866 58 T HN 0.462 nan 8.240 nan 0.000 0.434 59 W N 2.207 123.509 121.300 0.004 0.000 2.318 59 W HA -0.204 4.459 4.660 0.006 0.000 0.313 59 W C 1.747 178.287 176.519 0.035 0.000 1.221 59 W CA 1.569 58.940 57.345 0.044 0.000 1.266 59 W CB -0.196 29.311 29.460 0.078 0.000 1.150 59 W HN 0.407 nan 8.180 nan 0.000 0.496 60 E N -0.064 120.191 120.200 0.091 0.000 2.268 60 E HA -0.181 4.300 4.350 0.217 0.000 0.195 60 E C 2.293 178.831 176.600 -0.105 0.000 0.995 60 E CA 1.585 57.965 56.400 -0.032 0.000 0.836 60 E CB -0.192 29.547 29.700 0.066 0.000 0.763 60 E HN 0.242 nan 8.360 nan 0.000 0.491 61 S N 0.295 115.943 115.700 -0.088 0.000 2.496 61 S HA 0.019 4.619 4.470 0.217 0.000 0.224 61 S C 0.932 175.457 174.600 -0.124 0.000 0.996 61 S CA -0.161 57.978 58.200 -0.101 0.000 0.927 61 S CB -0.204 62.939 63.200 -0.095 0.000 0.774 61 S HN 0.038 nan 8.310 nan 0.000 0.524 62 I N 3.366 123.835 120.570 -0.169 0.000 2.556 62 I HA 0.232 4.532 4.170 0.217 0.000 0.284 62 I C -2.316 173.723 176.117 -0.130 0.000 1.114 62 I CA -2.310 58.898 61.300 -0.154 0.000 1.418 62 I CB 0.419 38.299 38.000 -0.200 0.000 1.394 62 I HN 0.048 nan 8.210 nan 0.000 0.552 63 P HA -0.011 nan 4.420 nan 0.000 0.265 63 P C 0.086 177.381 177.300 -0.007 0.000 1.193 63 P CA 0.043 63.182 63.100 0.066 0.000 0.765 63 P CB 0.470 32.355 31.700 0.308 0.000 0.823 64 Q N 1.893 121.640 119.800 -0.089 0.000 2.197 64 Q HA -0.239 4.232 4.340 0.217 0.000 0.207 64 Q C 1.485 177.391 176.000 -0.157 0.000 0.984 64 Q CA 1.675 57.395 55.803 -0.137 0.000 0.869 64 Q CB -0.263 28.413 28.738 -0.103 0.000 0.906 64 Q HN 0.485 nan 8.270 nan 0.000 0.426 65 K N -0.484 119.775 120.400 -0.234 0.000 2.283 65 K HA -0.088 4.362 4.320 0.217 0.000 0.202 65 K C 0.835 177.138 176.600 -0.494 0.000 1.048 65 K CA 0.780 56.808 56.287 -0.430 0.000 0.948 65 K CB 0.171 32.240 32.500 -0.719 0.000 0.742 65 K HN 0.155 nan 8.250 nan 0.000 0.458 66 F N 0.974 120.881 119.950 -0.072 0.000 2.664 66 F HA 0.140 4.796 4.527 0.215 0.000 0.303 66 F C 0.445 176.203 175.800 -0.068 0.000 1.092 66 F CA -0.492 57.477 58.000 -0.052 0.000 1.305 66 F CB 0.343 39.319 39.000 -0.040 0.000 1.054 66 F HN -0.136 nan 8.300 nan 0.000 0.565 67 R N 0.619 121.113 120.500 -0.011 0.000 2.670 67 R HA 0.593 5.064 4.340 0.217 0.000 0.289 67 R C -3.110 173.213 176.300 0.037 0.000 0.965 67 R CA -1.862 54.185 56.100 -0.088 0.000 0.899 67 R CB 0.925 30.869 30.300 -0.593 0.000 1.173 67 R HN -0.203 nan 8.270 nan 0.000 0.456 68 P HA 0.113 nan 4.420 nan 0.000 0.274 68 P C -0.221 177.205 177.300 0.209 0.000 1.231 68 P CA -0.528 62.775 63.100 0.338 0.000 0.790 68 P CB 0.762 32.691 31.700 0.382 0.000 0.951 69 L N 3.019 124.380 121.223 0.231 0.000 2.584 69 L HA 0.070 4.541 4.340 0.217 0.000 0.272 69 L C -1.847 175.102 176.870 0.131 0.000 1.195 69 L CA -1.451 53.495 54.840 0.176 0.000 0.920 69 L CB -0.751 41.419 42.059 0.184 0.000 1.173 69 L HN 0.214 nan 8.230 nan 0.000 0.489 70 P HA -0.001 nan 4.420 nan 0.000 0.266 70 P C -0.061 177.266 177.300 0.044 0.000 1.195 70 P CA -0.046 63.097 63.100 0.072 0.000 0.768 70 P CB 0.439 32.178 31.700 0.066 0.000 0.838 71 K N -0.534 119.889 120.400 0.039 0.000 3.446 71 K HA -0.186 4.264 4.320 0.217 0.000 0.312 71 K C -0.219 176.393 176.600 0.019 0.000 1.329 71 K CA 1.016 57.315 56.287 0.020 0.000 0.935 71 K CB -1.465 31.036 32.500 0.002 0.000 1.281 71 K HN 0.611 nan 8.250 nan 0.000 0.457 72 R N -0.276 120.248 120.500 0.041 0.000 2.686 72 R HA 0.524 4.994 4.340 0.217 0.000 0.283 72 R C 0.119 176.470 176.300 0.085 0.000 0.978 72 R CA -0.879 55.251 56.100 0.050 0.000 0.897 72 R CB 1.397 31.720 30.300 0.038 0.000 1.192 72 R HN -0.023 nan 8.270 nan 0.000 0.457 73 I N 2.453 123.073 120.570 0.083 0.000 2.517 73 I HA 0.027 4.327 4.170 0.217 0.000 0.285 73 I C 0.072 176.270 176.117 0.135 0.000 1.106 73 I CA 0.393 61.763 61.300 0.115 0.000 1.402 73 I CB 0.201 38.240 38.000 0.065 0.000 1.399 73 I HN 0.370 nan 8.210 nan 0.000 0.535 74 N N 5.960 124.767 118.700 0.178 0.000 2.421 74 N HA 0.459 5.330 4.740 0.217 0.000 0.285 74 N C -1.088 174.518 175.510 0.159 0.000 1.027 74 N CA -0.514 52.645 53.050 0.182 0.000 0.918 74 N CB 2.561 41.185 38.487 0.228 0.000 1.152 74 N HN 0.212 nan 8.380 nan 0.000 0.485 75 V N 2.533 122.526 119.914 0.132 0.000 2.531 75 V HA 0.345 4.596 4.120 0.217 0.000 0.301 75 V C -0.050 176.103 176.094 0.099 0.000 1.034 75 V CA -0.783 61.590 62.300 0.121 0.000 0.865 75 V CB 1.891 33.769 31.823 0.090 0.000 0.995 75 V HN 0.308 nan 8.190 nan 0.000 0.424 76 V N 5.321 125.293 119.914 0.096 0.000 2.459 76 V HA 0.567 4.818 4.120 0.217 0.000 0.295 76 V C -0.116 176.111 176.094 0.222 0.000 1.029 76 V CA -0.689 61.662 62.300 0.086 0.000 0.874 76 V CB 1.996 33.737 31.823 -0.138 0.000 0.985 76 V HN 0.762 nan 8.190 nan 0.000 0.438 77 V N 1.995 121.958 119.914 0.081 0.000 2.417 77 V HA 0.930 5.180 4.120 0.217 0.000 0.291 77 V C -0.241 175.690 176.094 -0.271 0.000 1.024 77 V CA -0.166 62.136 62.300 0.003 0.000 0.861 77 V CB 1.489 33.312 31.823 0.001 0.000 0.985 77 V HN 0.841 nan 8.190 nan 0.000 0.436 78 S N 3.669 119.030 115.700 -0.566 0.000 2.546 78 S HA 0.510 5.110 4.470 0.217 0.000 0.272 78 S C 0.575 174.853 174.600 -0.537 0.000 1.140 78 S CA -0.820 56.871 58.200 -0.848 0.000 0.920 78 S CB 2.081 64.104 63.200 -1.962 0.000 1.083 78 S HN 0.869 nan 8.310 nan 0.000 0.476 79 R N 1.589 121.897 120.500 -0.320 0.000 2.237 79 R HA -0.028 4.443 4.340 0.217 0.000 0.219 79 R C 1.771 177.982 176.300 -0.149 0.000 1.080 79 R CA 1.344 57.339 56.100 -0.175 0.000 0.995 79 R CB -0.180 30.052 30.300 -0.114 0.000 0.875 79 R HN 0.685 nan 8.270 nan 0.000 0.462 80 S N -0.253 115.304 115.700 -0.237 0.000 2.593 80 S HA 0.093 4.694 4.470 0.217 0.000 0.217 80 S C 0.368 174.997 174.600 0.049 0.000 0.966 80 S CA -0.358 57.777 58.200 -0.108 0.000 0.914 80 S CB -0.020 63.117 63.200 -0.106 0.000 0.776 80 S HN -0.063 nan 8.310 nan 0.000 0.523 81 F N 2.507 122.424 119.950 -0.055 0.000 2.362 81 F HA 0.446 5.103 4.527 0.217 0.000 0.311 81 F C 1.512 177.308 175.800 -0.006 0.000 1.161 81 F CA -1.922 56.054 58.000 -0.039 0.000 1.085 81 F CB 0.230 39.194 39.000 -0.060 0.000 1.311 81 F HN 0.027 nan 8.300 nan 0.000 0.524 82 D N -0.450 120.086 120.400 0.227 0.000 2.183 82 D HA 0.221 4.991 4.640 0.217 0.000 0.205 82 D C 1.095 177.448 176.300 0.088 0.000 0.962 82 D CA 1.188 55.256 54.000 0.113 0.000 0.849 82 D CB 0.423 41.263 40.800 0.066 0.000 0.978 82 D HN 0.606 nan 8.370 nan 0.000 0.488 83 G N 0.499 109.358 108.800 0.099 0.000 2.364 83 G HA2 0.088 4.178 3.960 0.217 0.000 0.286 83 G HA3 0.088 4.178 3.960 0.217 0.000 0.286 83 G C -0.178 174.773 174.900 0.085 0.000 1.241 83 G CA 0.071 45.217 45.100 0.075 0.000 0.887 83 G HN 0.073 nan 8.290 nan 0.000 0.484 84 E N -1.180 119.058 120.200 0.064 0.000 2.364 84 E HA 0.403 4.883 4.350 0.217 0.000 0.196 84 E C 0.142 176.781 176.600 0.065 0.000 0.990 84 E CA 0.292 56.725 56.400 0.057 0.000 0.886 84 E CB 0.840 30.561 29.700 0.034 0.000 0.866 84 E HN 0.512 nan 8.360 nan 0.000 0.493 85 L N 1.016 122.284 121.223 0.075 0.000 2.969 85 L HA 0.329 4.800 4.340 0.217 0.000 0.250 85 L C -1.814 175.151 176.870 0.158 0.000 0.953 85 L CA -0.242 54.658 54.840 0.100 0.000 1.066 85 L CB 1.767 43.837 42.059 0.018 0.000 1.497 85 L HN 0.110 nan 8.230 nan 0.000 0.512 86 R N 3.850 124.460 120.500 0.183 0.000 2.513 86 R HA 0.497 4.967 4.340 0.217 0.000 0.301 86 R C -0.901 175.365 176.300 -0.057 0.000 0.968 86 R CA -0.835 55.315 56.100 0.083 0.000 0.872 86 R CB 1.610 31.904 30.300 -0.008 0.000 1.177 86 R HN 0.593 nan 8.270 nan 0.000 0.444 87 K N 3.645 123.904 120.400 -0.234 0.000 2.416 87 K HA 0.059 4.509 4.320 0.217 0.000 0.283 87 K C 0.589 176.892 176.600 -0.494 0.000 1.037 87 K CA 0.017 55.860 56.287 -0.741 0.000 0.995 87 K CB 0.889 32.983 32.500 -0.676 0.000 0.938 87 K HN 0.559 nan 8.250 nan 0.000 0.475 88 V N 0.193 119.754 119.914 -0.589 0.000 3.570 88 V HA 0.328 4.578 4.120 0.217 0.000 0.257 88 V C 0.050 175.913 176.094 -0.386 0.000 1.272 88 V CA 0.099 62.096 62.300 -0.504 0.000 1.079 88 V CB -0.032 31.322 31.823 -0.782 0.000 0.829 88 V HN 0.736 nan 8.190 nan 0.000 0.454 89 E N -0.030 119.939 120.200 -0.384 0.000 2.429 89 E HA 0.260 4.740 4.350 0.217 0.000 0.280 89 E C -1.739 174.726 176.600 -0.226 0.000 1.068 89 E CA -0.741 55.514 56.400 -0.242 0.000 0.837 89 E CB 1.267 30.861 29.700 -0.177 0.000 1.357 89 E HN 0.210 nan 8.360 nan 0.000 0.455 90 D N 0.457 120.777 120.400 -0.134 0.000 2.472 90 D HA 0.198 4.968 4.640 0.217 0.000 0.248 90 D C 1.180 177.444 176.300 -0.060 0.000 1.174 90 D CA 1.792 55.736 54.000 -0.093 0.000 0.883 90 D CB 0.533 41.305 40.800 -0.046 0.000 1.149 90 D HN 0.788 nan 8.370 nan 0.000 0.488 91 G N 2.325 111.097 108.800 -0.047 0.000 2.179 91 G HA2 -0.275 3.815 3.960 0.217 0.000 0.260 91 G HA3 -0.275 3.815 3.960 0.217 0.000 0.260 91 G C 0.342 175.258 174.900 0.025 0.000 0.977 91 G CA -0.080 45.040 45.100 0.033 0.000 0.641 91 G HN 0.551 nan 8.290 nan 0.000 0.533 92 I N 0.145 120.630 120.570 -0.141 0.000 2.418 92 I HA 0.541 4.842 4.170 0.217 0.000 0.287 92 I C -0.595 175.246 176.117 -0.461 0.000 1.008 92 I CA -1.203 59.961 61.300 -0.226 0.000 1.104 92 I CB 1.440 39.265 38.000 -0.291 0.000 1.264 92 I HN 0.004 nan 8.210 nan 0.000 0.438 93 Y N 3.874 124.049 120.300 -0.209 0.000 2.377 93 Y HA 0.460 5.143 4.550 0.223 0.000 0.339 93 Y C -0.021 175.796 175.900 -0.139 0.000 1.011 93 Y CA -0.511 57.475 58.100 -0.189 0.000 1.093 93 Y CB 1.495 39.906 38.460 -0.081 0.000 1.201 93 Y HN 0.477 nan 8.280 nan 0.000 0.455 94 H N 0.805 119.789 119.070 -0.143 0.000 2.457 94 H HA 0.531 5.211 4.556 0.208 0.000 0.335 94 H C -0.767 174.591 175.328 0.050 0.000 1.115 94 H CA -0.787 55.122 56.048 -0.232 0.000 1.219 94 H CB 1.915 31.091 29.762 -0.976 0.000 1.471 94 H HN 0.510 nan 8.280 nan 0.000 0.491 95 S N 1.385 117.310 115.700 0.375 0.000 2.536 95 S HA 0.057 4.657 4.470 0.217 0.000 0.287 95 S C 0.434 175.199 174.600 0.275 0.000 1.101 95 S CA -1.022 57.336 58.200 0.264 0.000 0.950 95 S CB 0.729 64.020 63.200 0.151 0.000 1.056 95 S HN 0.872 nan 8.310 nan 0.000 0.481 96 N N 2.134 120.942 118.700 0.179 0.000 2.322 96 N HA 0.116 4.986 4.740 0.217 0.000 0.194 96 N C -0.327 175.201 175.510 0.030 0.000 1.126 96 N CA -0.092 53.007 53.050 0.083 0.000 0.845 96 N CB 0.492 39.029 38.487 0.084 0.000 0.976 96 N HN 0.281 nan 8.380 nan 0.000 0.475 97 S N 0.090 115.816 115.700 0.042 0.000 2.706 97 S HA 0.228 4.829 4.470 0.217 0.000 0.270 97 S C 0.388 175.004 174.600 0.027 0.000 1.163 97 S CA -0.829 57.385 58.200 0.024 0.000 1.042 97 S CB 0.183 63.397 63.200 0.023 0.000 1.079 97 S HN 0.145 nan 8.310 nan 0.000 0.474 98 L N 4.961 126.195 121.223 0.019 0.000 1.978 98 L HA -0.162 4.308 4.340 0.217 0.000 0.218 98 L C 2.496 179.380 176.870 0.022 0.000 1.075 98 L CA 1.826 56.679 54.840 0.023 0.000 0.767 98 L CB -0.326 41.747 42.059 0.024 0.000 0.890 98 L HN 0.781 nan 8.230 nan 0.000 0.434 99 R N -0.469 120.044 120.500 0.022 0.000 2.083 99 R HA -0.173 4.298 4.340 0.217 0.000 0.237 99 R C 1.923 178.230 176.300 0.012 0.000 1.137 99 R CA 1.784 57.895 56.100 0.019 0.000 0.951 99 R CB -0.377 29.935 30.300 0.020 0.000 0.851 99 R HN 0.508 nan 8.270 nan 0.000 0.434 100 N N 0.383 119.092 118.700 0.014 0.000 2.250 100 N HA -0.124 4.746 4.740 0.217 0.000 0.181 100 N C 2.033 177.548 175.510 0.008 0.000 1.017 100 N CA 1.318 54.375 53.050 0.011 0.000 0.866 100 N CB -0.601 37.896 38.487 0.016 0.000 0.985 100 N HN 0.382 nan 8.380 nan 0.000 0.429 101 C N 0.838 120.147 119.300 0.014 0.000 2.425 101 C HA 0.074 4.665 4.460 0.217 0.000 0.277 101 C C 2.550 177.531 174.990 -0.015 0.000 1.280 101 C CA 0.153 59.174 59.018 0.004 0.000 1.744 101 C CB -1.333 26.420 27.740 0.022 0.000 1.989 101 C HN 0.328 nan 8.230 nan 0.000 0.491 102 L N 1.201 122.419 121.223 -0.008 0.000 2.017 102 L HA -0.119 4.351 4.340 0.217 0.000 0.208 102 L C 3.086 179.943 176.870 -0.021 0.000 1.073 102 L CA 2.275 57.105 54.840 -0.017 0.000 0.745 102 L CB -1.104 40.951 42.059 -0.008 0.000 0.894 102 L HN 0.387 nan 8.230 nan 0.000 0.432 103 T N -0.164 114.383 114.554 -0.013 0.000 2.720 103 T HA -0.226 4.254 4.350 0.217 0.000 0.268 103 T C 1.977 176.664 174.700 -0.021 0.000 1.037 103 T CA 1.401 63.493 62.100 -0.014 0.000 1.144 103 T CB -0.302 68.562 68.868 -0.007 0.000 0.864 103 T HN 0.468 nan 8.240 nan 0.000 0.444 104 A N 1.348 124.154 122.820 -0.024 0.000 1.858 104 A HA 0.011 4.462 4.320 0.217 0.000 0.216 104 A C 2.312 179.862 177.584 -0.058 0.000 1.190 104 A CA 1.248 53.264 52.037 -0.035 0.000 0.617 104 A CB -0.961 18.020 19.000 -0.032 0.000 0.827 104 A HN 0.475 nan 8.150 nan 0.000 0.443 105 L N -0.385 120.795 121.223 -0.072 0.000 2.129 105 L HA -0.249 4.221 4.340 0.217 0.000 0.212 105 L C 2.591 179.420 176.870 -0.069 0.000 1.087 105 L CA 1.199 55.984 54.840 -0.092 0.000 0.757 105 L CB -0.494 41.510 42.059 -0.092 0.000 0.896 105 L HN 0.449 nan 8.230 nan 0.000 0.434 106 Q N -0.527 119.243 119.800 -0.049 0.000 2.436 106 Q HA -0.016 4.454 4.340 0.217 0.000 0.209 106 Q C 1.150 177.131 176.000 -0.031 0.000 0.965 106 Q CA 0.312 56.093 55.803 -0.038 0.000 0.910 106 Q CB -0.035 28.686 28.738 -0.028 0.000 0.980 106 Q HN 0.364 nan 8.270 nan 0.000 0.491 107 S N 1.111 116.791 115.700 -0.032 0.000 2.488 107 S HA 0.064 4.665 4.470 0.217 0.000 0.278 107 S C 1.331 175.915 174.600 -0.026 0.000 1.259 107 S CA 0.059 58.245 58.200 -0.024 0.000 1.061 107 S CB 0.785 63.972 63.200 -0.022 0.000 0.910 107 S HN 0.343 nan 8.310 nan 0.000 0.491 108 S N 5.731 121.419 115.700 -0.020 0.000 2.423 108 S HA -0.067 4.534 4.470 0.217 0.000 0.231 108 S C 1.723 176.313 174.600 -0.017 0.000 1.014 108 S CA 0.671 58.859 58.200 -0.019 0.000 0.965 108 S CB -0.591 62.601 63.200 -0.014 0.000 0.785 108 S HN 0.757 nan 8.310 nan 0.000 0.495 109 L N 1.005 122.219 121.223 -0.014 0.000 2.056 109 L HA 0.012 4.482 4.340 0.217 0.000 0.207 109 L C 3.193 180.054 176.870 -0.014 0.000 1.078 109 L CA 1.293 56.127 54.840 -0.011 0.000 0.749 109 L CB -0.840 41.214 42.059 -0.008 0.000 0.901 109 L HN 0.481 nan 8.230 nan 0.000 0.433 110 A N 0.891 123.699 122.820 -0.020 0.000 1.929 110 A HA -0.180 4.270 4.320 0.217 0.000 0.216 110 A C 1.925 179.489 177.584 -0.033 0.000 1.176 110 A CA 1.638 53.660 52.037 -0.025 0.000 0.628 110 A CB -0.727 18.252 19.000 -0.035 0.000 0.816 110 A HN 0.696 nan 8.150 nan 0.000 0.444 111 N N -1.509 117.167 118.700 -0.039 0.000 2.373 111 N HA -0.005 4.866 4.740 0.217 0.000 0.181 111 N C -0.270 175.221 175.510 -0.032 0.000 1.082 111 N CA 0.661 53.683 53.050 -0.047 0.000 0.885 111 N CB -0.107 38.345 38.487 -0.059 0.000 0.977 111 N HN 0.436 nan 8.380 nan 0.000 0.462 112 E N 0.388 120.574 120.200 -0.023 0.000 2.660 112 E HA -0.238 4.242 4.350 0.217 0.000 0.260 112 E C -0.751 175.838 176.600 -0.019 0.000 1.122 112 E CA 0.332 56.721 56.400 -0.017 0.000 0.755 112 E CB -1.434 28.258 29.700 -0.012 0.000 1.345 112 E HN 0.530 nan 8.360 nan 0.000 0.421 113 N N -0.670 118.016 118.700 -0.023 0.000 2.696 113 N HA -0.199 4.671 4.740 0.217 0.000 0.249 113 N C 0.050 175.544 175.510 -0.026 0.000 1.090 113 N CA 1.328 54.363 53.050 -0.025 0.000 0.716 113 N CB -0.439 38.036 38.487 -0.020 0.000 1.020 113 N HN 0.243 nan 8.380 nan 0.000 0.548 114 K N -0.095 120.289 120.400 -0.027 0.000 2.440 114 K HA 0.302 4.752 4.320 0.217 0.000 0.206 114 K C 0.343 176.925 176.600 -0.030 0.000 1.025 114 K CA -0.150 56.122 56.287 -0.025 0.000 1.135 114 K CB 0.605 33.095 32.500 -0.018 0.000 0.856 114 K HN 0.233 nan 8.250 nan 0.000 0.502 115 I N 1.112 121.659 120.570 -0.040 0.000 2.315 115 I HA 0.185 4.485 4.170 0.217 0.000 0.291 115 I C 1.661 177.747 176.117 -0.052 0.000 1.006 115 I CA -0.328 60.944 61.300 -0.047 0.000 1.265 115 I CB 1.301 39.266 38.000 -0.059 0.000 1.387 115 I HN 0.183 nan 8.210 nan 0.000 0.475 116 E N 6.169 126.337 120.200 -0.053 0.000 2.017 116 E HA -0.071 4.410 4.350 0.217 0.000 0.193 116 E C 0.273 176.805 176.600 -0.113 0.000 0.997 116 E CA 1.390 57.746 56.400 -0.074 0.000 0.804 116 E CB 0.522 30.181 29.700 -0.067 0.000 0.757 116 E HN 0.527 nan 8.360 nan 0.000 0.448 117 R N -0.667 119.748 120.500 -0.142 0.000 2.774 117 R HA 0.508 4.979 4.340 0.217 0.000 0.272 117 R C -1.145 175.000 176.300 -0.258 0.000 1.000 117 R CA -0.737 55.202 56.100 -0.270 0.000 0.906 117 R CB 1.763 31.755 30.300 -0.515 0.000 1.227 117 R HN 0.016 nan 8.270 nan 0.000 0.468 118 I N 2.347 122.736 120.570 -0.302 0.000 2.355 118 I HA 0.289 4.590 4.170 0.217 0.000 0.288 118 I C -1.079 174.865 176.117 -0.288 0.000 0.999 118 I CA -0.571 60.614 61.300 -0.191 0.000 1.163 118 I CB 0.930 38.865 38.000 -0.108 0.000 1.316 118 I HN 0.379 nan 8.210 nan 0.000 0.454 119 Y N 6.539 126.844 120.300 0.008 0.000 2.326 119 Y HA 0.451 5.130 4.550 0.216 0.000 0.337 119 Y C 0.279 176.216 175.900 0.062 0.000 1.023 119 Y CA -0.540 57.581 58.100 0.035 0.000 1.143 119 Y CB 1.065 39.547 38.460 0.037 0.000 1.183 119 Y HN 0.368 nan 8.280 nan 0.000 0.485 120 I N 6.001 126.690 120.570 0.197 0.000 2.301 120 I HA 0.168 4.468 4.170 0.217 0.000 0.292 120 I C 0.889 177.198 176.117 0.321 0.000 1.046 120 I CA -0.027 61.380 61.300 0.178 0.000 1.282 120 I CB 0.593 38.641 38.000 0.079 0.000 1.409 120 I HN 0.672 nan 8.210 nan 0.000 0.484 121 I N 3.073 123.805 120.570 0.271 0.000 3.914 121 I HA 0.651 4.951 4.170 0.217 0.000 0.333 121 I C 0.611 176.782 176.117 0.088 0.000 1.449 121 I CA -0.263 61.236 61.300 0.331 0.000 1.135 121 I CB -0.004 38.247 38.000 0.417 0.000 1.073 121 I HN 0.696 nan 8.210 nan 0.000 0.401 122 G N 0.372 108.983 108.800 -0.314 0.000 2.434 122 G HA2 0.175 4.266 3.960 0.217 0.000 0.671 122 G HA3 0.175 4.266 3.960 0.217 0.000 0.671 122 G C -0.297 174.327 174.900 -0.461 0.000 1.280 122 G CA -0.558 43.989 45.100 -0.922 0.000 0.975 122 G HN 0.546 nan 8.290 nan 0.000 0.510 123 G N -1.218 107.357 108.800 -0.375 0.000 2.945 123 G HA2 0.646 4.737 3.960 0.217 0.000 0.156 123 G HA3 0.646 4.737 3.960 0.217 0.000 0.156 123 G C 1.602 176.302 174.900 -0.332 0.000 1.375 123 G CA 0.989 45.861 45.100 -0.379 0.000 1.039 123 G HN 1.909 nan 8.290 nan 0.000 0.586 124 G N -0.560 108.220 108.800 -0.032 0.000 2.476 124 G HA2 -0.199 3.891 3.960 0.217 0.000 0.218 124 G HA3 -0.199 3.891 3.960 0.217 0.000 0.218 124 G C 1.478 176.436 174.900 0.096 0.000 1.164 124 G CA 1.454 46.626 45.100 0.120 0.000 0.768 124 G HN 0.569 nan 8.290 nan 0.000 0.560 125 E N -0.336 119.876 120.200 0.021 0.000 2.072 125 E HA -0.090 4.390 4.350 0.217 0.000 0.191 125 E C 2.619 179.239 176.600 0.034 0.000 0.985 125 E CA 0.482 56.899 56.400 0.028 0.000 0.801 125 E CB -0.047 29.651 29.700 -0.004 0.000 0.750 125 E HN 0.300 nan 8.360 nan 0.000 0.452 126 I N 0.635 121.186 120.570 -0.032 0.000 2.163 126 I HA -0.282 4.019 4.170 0.217 0.000 0.243 126 I C 2.200 178.379 176.117 0.104 0.000 1.085 126 I CA 1.486 62.768 61.300 -0.031 0.000 1.347 126 I CB -1.384 36.530 38.000 -0.144 0.000 1.044 126 I HN 0.210 nan 8.210 nan 0.000 0.408 127 Y N 1.091 121.496 120.300 0.174 0.000 2.224 127 Y HA -0.159 4.523 4.550 0.221 0.000 0.289 127 Y C 2.791 178.838 175.900 0.244 0.000 1.146 127 Y CA 0.899 59.177 58.100 0.296 0.000 1.182 127 Y CB -0.995 37.623 38.460 0.264 0.000 0.983 127 Y HN 0.142 nan 8.280 nan 0.000 0.524 128 R N 0.034 120.714 120.500 0.299 0.000 2.103 128 R HA -0.240 4.231 4.340 0.217 0.000 0.242 128 R C 1.928 178.342 176.300 0.190 0.000 1.142 128 R CA 1.977 58.193 56.100 0.193 0.000 0.960 128 R CB -0.328 30.050 30.300 0.130 0.000 0.858 128 R HN 0.495 nan 8.270 nan 0.000 0.439 129 Q N -0.928 118.980 119.800 0.181 0.000 2.451 129 Q HA 0.060 4.530 4.340 0.217 0.000 0.206 129 Q C 1.098 177.211 176.000 0.189 0.000 0.947 129 Q CA 0.572 56.464 55.803 0.148 0.000 0.937 129 Q CB 0.721 29.518 28.738 0.098 0.000 1.025 129 Q HN 0.169 nan 8.270 nan 0.000 0.511 130 S N -0.128 115.745 115.700 0.288 0.000 2.540 130 S HA 0.124 4.724 4.470 0.217 0.000 0.218 130 S C 1.512 176.359 174.600 0.412 0.000 0.977 130 S CA -0.094 58.281 58.200 0.293 0.000 0.918 130 S CB 0.239 63.604 63.200 0.276 0.000 0.806 130 S HN 0.298 nan 8.310 nan 0.000 0.496 131 M N 1.591 121.477 119.600 0.477 0.000 2.213 131 M HA -0.043 4.568 4.480 0.217 0.000 0.263 131 M C 0.634 177.224 176.300 0.484 0.000 1.062 131 M CA 1.335 56.985 55.300 0.583 0.000 1.105 131 M CB -0.861 31.976 32.600 0.394 0.000 1.385 131 M HN 0.123 nan 8.290 nan 0.000 0.417 132 D N -0.618 119.954 120.400 0.286 0.000 2.349 132 D HA 0.094 4.865 4.640 0.217 0.000 0.214 132 D C 1.522 177.912 176.300 0.150 0.000 1.063 132 D CA 0.222 54.334 54.000 0.187 0.000 0.847 132 D CB 0.566 41.438 40.800 0.120 0.000 0.933 132 D HN 0.176 nan 8.370 nan 0.000 0.513 133 L N 0.162 121.487 121.223 0.169 0.000 2.500 133 L HA 0.339 4.809 4.340 0.217 0.000 0.219 133 L C 1.020 177.933 176.870 0.072 0.000 1.057 133 L CA 0.163 55.060 54.840 0.095 0.000 0.854 133 L CB -0.722 41.380 42.059 0.071 0.000 1.078 133 L HN -0.194 nan 8.230 nan 0.000 0.480 134 A N -0.361 122.517 122.820 0.097 0.000 2.371 134 A HA 0.249 4.699 4.320 0.217 0.000 0.257 134 A C 0.706 178.367 177.584 0.129 0.000 1.089 134 A CA -0.219 51.805 52.037 -0.023 0.000 0.794 134 A CB 0.172 18.895 19.000 -0.462 0.000 1.029 134 A HN 0.254 nan 8.150 nan 0.000 0.488 135 D N -0.141 120.267 120.400 0.013 0.000 2.271 135 D HA 0.085 4.856 4.640 0.217 0.000 0.206 135 D C -0.093 176.072 176.300 -0.224 0.000 0.967 135 D CA 1.477 55.425 54.000 -0.086 0.000 0.867 135 D CB 0.114 40.833 40.800 -0.135 0.000 0.960 135 D HN 0.758 nan 8.370 nan 0.000 0.509 136 H N -2.473 116.668 119.070 0.118 0.000 3.016 136 H HA 0.376 5.062 4.556 0.217 0.000 0.362 136 H C -1.339 173.840 175.328 -0.247 0.000 1.233 136 H CA -0.832 55.228 56.048 0.021 0.000 1.124 136 H CB 1.245 30.919 29.762 -0.145 0.000 1.850 136 H HN -0.156 nan 8.280 nan 0.000 0.549 137 W N 1.762 123.019 121.300 -0.072 0.000 2.683 137 W HA 0.451 5.241 4.660 0.217 0.000 0.329 137 W C -1.275 175.254 176.519 0.016 0.000 1.037 137 W CA -0.641 56.634 57.345 -0.117 0.000 1.232 137 W CB 1.415 30.648 29.460 -0.379 0.000 1.390 137 W HN 0.177 nan 8.180 nan 0.000 0.465 138 L N 5.387 126.800 121.223 0.316 0.000 2.255 138 L HA 0.486 4.956 4.340 0.217 0.000 0.289 138 L C -0.294 176.777 176.870 0.334 0.000 1.046 138 L CA -1.036 54.003 54.840 0.332 0.000 0.816 138 L CB 0.151 42.443 42.059 0.387 0.000 1.197 138 L HN 0.332 nan 8.230 nan 0.000 0.427 139 I N 2.794 123.530 120.570 0.276 0.000 2.389 139 I HA 0.250 4.551 4.170 0.217 0.000 0.288 139 I C 0.093 176.313 176.117 0.171 0.000 0.999 139 I CA -0.456 60.940 61.300 0.160 0.000 1.129 139 I CB 1.840 39.842 38.000 0.003 0.000 1.288 139 I HN 0.436 nan 8.210 nan 0.000 0.444 140 T N 6.090 120.727 114.554 0.139 0.000 2.729 140 T HA 0.212 4.692 4.350 0.217 0.000 0.296 140 T C 0.074 174.726 174.700 -0.081 0.000 0.928 140 T CA -0.522 61.607 62.100 0.048 0.000 1.045 140 T CB 0.210 69.087 68.868 0.016 0.000 0.902 140 T HN 0.386 nan 8.240 nan 0.000 0.500 141 K N 3.972 124.332 120.400 -0.068 0.000 2.267 141 K HA 0.415 4.866 4.320 0.217 0.000 0.282 141 K C -0.312 176.175 176.600 -0.189 0.000 1.078 141 K CA -0.284 55.927 56.287 -0.126 0.000 0.903 141 K CB 0.834 33.278 32.500 -0.093 0.000 1.111 141 K HN 0.552 nan 8.250 nan 0.000 0.475 142 I N 3.998 124.376 120.570 -0.320 0.000 2.412 142 I HA 0.357 4.658 4.170 0.217 0.000 0.296 142 I C -0.289 175.591 176.117 -0.395 0.000 0.987 142 I CA -0.722 60.334 61.300 -0.407 0.000 1.180 142 I CB 1.422 38.901 38.000 -0.868 0.000 1.340 142 I HN 0.422 nan 8.210 nan 0.000 0.455 143 M N 7.568 126.962 119.600 -0.344 0.000 2.267 143 M HA 0.391 5.002 4.480 0.217 0.000 0.289 143 M C -2.692 173.545 176.300 -0.105 0.000 1.043 143 M CA -1.653 53.325 55.300 -0.537 0.000 0.928 143 M CB 2.616 34.517 32.600 -1.165 0.000 1.613 143 M HN 0.156 nan 8.290 nan 0.000 0.450 144 P HA 0.193 nan 4.420 nan 0.000 0.271 144 P C -0.783 176.518 177.300 0.001 0.000 1.216 144 P CA -0.156 62.944 63.100 0.001 0.000 0.771 144 P CB 0.366 32.095 31.700 0.049 0.000 0.864 145 L N 5.923 127.096 121.223 -0.085 0.000 2.476 145 L HA 0.064 4.535 4.340 0.217 0.000 0.264 145 L C -0.940 175.944 176.870 0.023 0.000 1.224 145 L CA -1.325 53.506 54.840 -0.014 0.000 0.821 145 L CB -0.273 41.750 42.059 -0.059 0.000 1.101 145 L HN 0.319 nan 8.230 nan 0.000 0.488 146 P HA -0.231 nan 4.420 nan 0.000 0.217 146 P C 0.998 178.306 177.300 0.014 0.000 1.151 146 P CA 1.291 64.422 63.100 0.051 0.000 0.849 146 P CB 0.030 31.754 31.700 0.039 0.000 0.787 147 E N -1.390 118.802 120.200 -0.013 0.000 2.427 147 E HA -0.026 4.455 4.350 0.217 0.000 0.196 147 E C -0.009 176.562 176.600 -0.048 0.000 1.028 147 E CA 0.769 57.152 56.400 -0.027 0.000 0.864 147 E CB -0.969 28.710 29.700 -0.034 0.000 0.813 147 E HN 0.135 nan 8.360 nan 0.000 0.514 148 T N 2.367 116.877 114.554 -0.074 0.000 2.780 148 T HA 0.191 4.672 4.350 0.217 0.000 0.294 148 T C -0.236 174.424 174.700 -0.067 0.000 0.949 148 T CA -0.277 61.744 62.100 -0.132 0.000 1.074 148 T CB 1.319 70.001 68.868 -0.308 0.000 0.910 148 T HN -0.001 nan 8.240 nan 0.000 0.501 149 T N 4.756 119.281 114.554 -0.049 0.000 2.829 149 T HA 0.132 4.612 4.350 0.217 0.000 0.293 149 T C 0.907 175.627 174.700 0.032 0.000 0.970 149 T CA -0.164 61.933 62.100 -0.004 0.000 1.168 149 T CB -0.289 68.579 68.868 0.000 0.000 0.911 149 T HN 0.399 nan 8.240 nan 0.000 0.535 150 I N 7.075 127.685 120.570 0.067 0.000 2.662 150 I HA 0.099 4.400 4.170 0.217 0.000 0.285 150 I C -1.197 174.977 176.117 0.095 0.000 1.161 150 I CA -1.532 59.841 61.300 0.122 0.000 1.415 150 I CB -0.057 38.016 38.000 0.121 0.000 1.385 150 I HN 0.435 nan 8.210 nan 0.000 0.552 151 P HA 0.078 nan 4.420 nan 0.000 0.274 151 P C -0.831 176.418 177.300 -0.086 0.000 1.231 151 P CA -0.558 62.568 63.100 0.043 0.000 0.790 151 P CB 0.805 32.589 31.700 0.140 0.000 0.951 152 Q N 1.175 120.788 119.800 -0.312 0.000 2.373 152 Q HA 0.409 4.880 4.340 0.217 0.000 0.255 152 Q C -0.636 174.993 176.000 -0.619 0.000 0.980 152 Q CA 0.262 55.744 55.803 -0.535 0.000 0.882 152 Q CB 0.383 28.567 28.738 -0.924 0.000 1.249 152 Q HN 0.433 nan 8.270 nan 0.000 0.438 153 M N 1.389 120.819 119.600 -0.284 0.000 2.682 153 M HA 0.178 4.789 4.480 0.217 0.000 0.272 153 M C -1.308 175.033 176.300 0.068 0.000 1.232 153 M CA -0.403 54.839 55.300 -0.096 0.000 0.849 153 M CB 2.292 34.744 32.600 -0.246 0.000 1.695 153 M HN 0.794 nan 8.290 nan 0.000 0.481 154 D N -1.486 118.884 120.400 -0.051 0.000 2.412 154 D HA 0.147 4.917 4.640 0.217 0.000 0.326 154 D C -0.695 175.602 176.300 -0.006 0.000 1.209 154 D CA 0.189 54.279 54.000 0.149 0.000 0.876 154 D CB 0.743 41.675 40.800 0.220 0.000 1.344 154 D HN 0.476 nan 8.370 nan 0.000 0.503 155 T N 0.235 114.536 114.554 -0.422 0.000 2.952 155 T HA 0.639 5.119 4.350 0.217 0.000 0.305 155 T C -1.300 173.010 174.700 -0.649 0.000 1.064 155 T CA -0.443 61.493 62.100 -0.274 0.000 1.008 155 T CB 1.482 70.274 68.868 -0.128 0.000 1.078 155 T HN -0.024 nan 8.240 nan 0.000 0.459 156 F N 1.206 121.189 119.950 0.055 0.000 2.588 156 F HA 0.643 5.302 4.527 0.220 0.000 0.310 156 F C -0.473 175.336 175.800 0.015 0.000 1.082 156 F CA -1.257 56.763 58.000 0.034 0.000 0.929 156 F CB 1.426 40.438 39.000 0.021 0.000 1.254 156 F HN 0.348 nan 8.300 nan 0.000 0.455 157 L N 1.916 123.208 121.223 0.114 0.000 2.395 157 L HA 0.334 4.804 4.340 0.217 0.000 0.269 157 L C -0.002 176.841 176.870 -0.045 0.000 1.133 157 L CA 0.067 54.874 54.840 -0.055 0.000 0.812 157 L CB 1.002 42.908 42.059 -0.255 0.000 1.125 157 L HN 0.580 nan 8.230 nan 0.000 0.452 158 Q N 3.847 123.587 119.800 -0.101 0.000 2.534 158 Q HA 0.015 4.485 4.340 0.217 0.000 0.223 158 Q C 0.796 176.705 176.000 -0.152 0.000 1.239 158 Q CA 0.129 55.885 55.803 -0.079 0.000 0.936 158 Q CB 0.475 29.189 28.738 -0.040 0.000 1.457 158 Q HN 0.553 nan 8.270 nan 0.000 0.547 159 K N 1.762 122.085 120.400 -0.129 0.000 2.147 159 K HA -0.271 4.180 4.320 0.217 0.000 0.205 159 K C 1.869 178.409 176.600 -0.099 0.000 1.049 159 K CA 1.404 57.600 56.287 -0.153 0.000 0.936 159 K CB 0.333 32.774 32.500 -0.099 0.000 0.722 159 K HN 0.363 nan 8.250 nan 0.000 0.446 160 Q N 1.170 120.936 119.800 -0.056 0.000 2.050 160 Q HA -0.188 4.283 4.340 0.217 0.000 0.202 160 Q C 1.495 177.492 176.000 -0.005 0.000 0.980 160 Q CA 2.128 57.918 55.803 -0.022 0.000 0.840 160 Q CB -0.037 28.693 28.738 -0.012 0.000 0.898 160 Q HN 0.328 nan 8.270 nan 0.000 0.424 161 E N -0.114 120.081 120.200 -0.009 0.000 2.072 161 E HA -0.088 4.392 4.350 0.217 0.000 0.190 161 E C 1.764 178.412 176.600 0.080 0.000 0.982 161 E CA 0.816 57.237 56.400 0.036 0.000 0.803 161 E CB -0.342 29.387 29.700 0.047 0.000 0.755 161 E HN 0.322 nan 8.360 nan 0.000 0.453 162 L N 1.531 122.729 121.223 -0.042 0.000 2.026 162 L HA -0.358 4.113 4.340 0.217 0.000 0.231 162 L C 1.666 178.616 176.870 0.134 0.000 1.095 162 L CA 2.155 56.943 54.840 -0.087 0.000 0.810 162 L CB -0.283 41.470 42.059 -0.510 0.000 0.909 162 L HN 0.165 nan 8.230 nan 0.000 0.444 163 E N -1.773 118.465 120.200 0.063 0.000 2.371 163 E HA -0.143 4.337 4.350 0.217 0.000 0.194 163 E C 1.997 178.684 176.600 0.144 0.000 1.012 163 E CA 0.479 56.969 56.400 0.149 0.000 0.860 163 E CB -0.013 29.747 29.700 0.100 0.000 0.811 163 E HN 0.647 nan 8.360 nan 0.000 0.502 164 Q N 0.636 120.498 119.800 0.102 0.000 2.065 164 Q HA -0.258 4.212 4.340 0.217 0.000 0.213 164 Q C 1.949 177.994 176.000 0.076 0.000 1.012 164 Q CA 1.905 57.759 55.803 0.085 0.000 0.876 164 Q CB -0.220 28.554 28.738 0.060 0.000 0.954 164 Q HN 0.179 nan 8.270 nan 0.000 0.413 165 R N -1.637 118.920 120.500 0.096 0.000 2.237 165 R HA 0.190 4.661 4.340 0.217 0.000 0.195 165 R C -0.116 176.022 176.300 -0.269 0.000 0.956 165 R CA 0.049 56.072 56.100 -0.129 0.000 1.029 165 R CB 0.574 30.725 30.300 -0.247 0.000 0.972 165 R HN 0.035 nan 8.270 nan 0.000 0.493 166 F N -0.378 119.686 119.950 0.190 0.000 2.593 166 F HA 0.366 5.024 4.527 0.218 0.000 0.320 166 F C -0.363 175.636 175.800 0.332 0.000 1.060 166 F CA -1.579 56.576 58.000 0.259 0.000 0.940 166 F CB 1.358 40.546 39.000 0.313 0.000 1.268 166 F HN -0.164 nan 8.300 nan 0.000 0.475 167 Y N -1.336 119.167 120.300 0.339 0.000 2.598 167 Y HA 0.578 5.259 4.550 0.219 0.000 0.340 167 Y C -0.804 174.973 175.900 -0.205 0.000 1.038 167 Y CA -1.849 56.319 58.100 0.114 0.000 1.100 167 Y CB 0.709 39.194 38.460 0.041 0.000 1.281 167 Y HN 0.496 nan 8.280 nan 0.000 0.488 168 D N 1.658 121.792 120.400 -0.443 0.000 2.344 168 D HA 0.035 4.806 4.640 0.217 0.000 0.253 168 D C -0.476 175.594 176.300 -0.382 0.000 1.255 168 D CA 0.378 53.852 54.000 -0.875 0.000 0.894 168 D CB 0.042 40.520 40.800 -0.538 0.000 1.067 168 D HN 0.703 nan 8.370 nan 0.000 0.492 169 N N 1.915 120.319 118.700 -0.492 0.000 2.389 169 N HA 0.066 4.936 4.740 0.217 0.000 0.260 169 N C 0.488 175.926 175.510 -0.120 0.000 1.191 169 N CA -0.208 52.699 53.050 -0.238 0.000 0.885 169 N CB 0.258 38.507 38.487 -0.397 0.000 1.162 169 N HN 0.093 nan 8.380 nan 0.000 0.512 170 S N -0.319 115.317 115.700 -0.107 0.000 2.474 170 S HA -0.076 4.525 4.470 0.217 0.000 0.235 170 S C 0.992 175.613 174.600 0.034 0.000 0.997 170 S CA 0.568 58.758 58.200 -0.018 0.000 0.949 170 S CB -0.011 63.196 63.200 0.012 0.000 0.766 170 S HN 0.409 nan 8.310 nan 0.000 0.517 171 D N 1.541 121.963 120.400 0.037 0.000 2.265 171 D HA -0.066 4.704 4.640 0.217 0.000 0.208 171 D C 1.330 177.669 176.300 0.065 0.000 0.977 171 D CA 0.966 55.000 54.000 0.057 0.000 0.871 171 D CB 0.028 40.865 40.800 0.061 0.000 0.925 171 D HN 0.243 nan 8.370 nan 0.000 0.485 172 K N 0.047 120.484 120.400 0.061 0.000 2.399 172 K HA 0.133 4.584 4.320 0.217 0.000 0.204 172 K C 1.588 178.249 176.600 0.103 0.000 1.023 172 K CA -0.280 56.056 56.287 0.081 0.000 1.127 172 K CB 0.399 32.950 32.500 0.085 0.000 0.856 172 K HN 0.129 nan 8.250 nan 0.000 0.514 173 L N 0.906 122.186 121.223 0.094 0.000 1.989 173 L HA -0.173 4.298 4.340 0.217 0.000 0.211 173 L C 1.832 178.815 176.870 0.188 0.000 1.071 173 L CA 1.663 56.591 54.840 0.146 0.000 0.749 173 L CB -0.635 41.518 42.059 0.156 0.000 0.890 173 L HN -0.098 nan 8.230 nan 0.000 0.431 174 V N 0.486 120.484 119.914 0.141 0.000 2.278 174 V HA -0.382 3.869 4.120 0.217 0.000 0.251 174 V C 2.154 178.309 176.094 0.101 0.000 1.062 174 V CA 2.384 64.752 62.300 0.114 0.000 1.038 174 V CB -1.087 30.787 31.823 0.085 0.000 0.646 174 V HN 0.573 nan 8.190 nan 0.000 0.447 175 D N -0.974 119.491 120.400 0.108 0.000 2.224 175 D HA -0.143 4.628 4.640 0.217 0.000 0.205 175 D C 1.797 178.157 176.300 0.099 0.000 0.965 175 D CA 0.846 54.899 54.000 0.088 0.000 0.852 175 D CB -0.247 40.604 40.800 0.085 0.000 0.947 175 D HN 0.488 nan 8.370 nan 0.000 0.494 176 F N 0.799 120.743 119.950 -0.011 0.000 2.259 176 F HA 0.075 4.732 4.527 0.216 0.000 0.298 176 F C 0.448 176.230 175.800 -0.030 0.000 1.088 176 F CA 0.338 58.312 58.000 -0.043 0.000 1.358 176 F CB 0.149 39.106 39.000 -0.072 0.000 1.040 176 F HN -0.186 nan 8.300 nan 0.000 0.505 177 L N 1.621 122.883 121.223 0.066 0.000 2.436 177 L HA 0.251 4.721 4.340 0.217 0.000 0.265 177 L C -1.927 174.879 176.870 -0.107 0.000 1.168 177 L CA -2.394 52.427 54.840 -0.032 0.000 0.815 177 L CB -0.629 41.441 42.059 0.019 0.000 1.109 177 L HN -0.115 nan 8.230 nan 0.000 0.462 178 P HA 0.054 nan 4.420 nan 0.000 0.267 178 P C 0.310 177.563 177.300 -0.079 0.000 1.200 178 P CA -0.099 62.933 63.100 -0.113 0.000 0.772 178 P CB 0.349 31.982 31.700 -0.110 0.000 0.855 179 S N -0.158 115.504 115.700 -0.063 0.000 2.607 179 S HA -0.071 4.529 4.470 0.217 0.000 0.224 179 S C 1.432 176.012 174.600 -0.034 0.000 0.969 179 S CA 0.821 58.997 58.200 -0.041 0.000 0.927 179 S CB -0.927 62.253 63.200 -0.034 0.000 0.772 179 S HN 0.496 nan 8.310 nan 0.000 0.533 180 S N 0.695 116.369 115.700 -0.044 0.000 2.535 180 S HA 0.337 4.937 4.470 0.217 0.000 0.214 180 S C 0.554 175.132 174.600 -0.038 0.000 0.980 180 S CA -0.681 57.497 58.200 -0.036 0.000 0.907 180 S CB -0.641 62.535 63.200 -0.038 0.000 0.790 180 S HN 0.541 nan 8.310 nan 0.000 0.510 181 I N 1.868 122.408 120.570 -0.050 0.000 2.696 181 I HA 0.222 4.522 4.170 0.217 0.000 0.284 181 I C 0.347 176.452 176.117 -0.019 0.000 1.129 181 I CA -0.029 61.239 61.300 -0.053 0.000 1.410 181 I CB 0.618 38.562 38.000 -0.092 0.000 1.399 181 I HN 0.282 nan 8.210 nan 0.000 0.579 182 Q N 5.226 125.022 119.800 -0.006 0.000 2.330 182 Q HA 0.576 5.046 4.340 0.217 0.000 0.269 182 Q C -1.461 174.562 176.000 0.038 0.000 1.022 182 Q CA -0.617 55.195 55.803 0.015 0.000 0.796 182 Q CB 2.055 30.800 28.738 0.013 0.000 1.271 182 Q HN 0.547 nan 8.270 nan 0.000 0.450 183 L N 3.102 124.357 121.223 0.053 0.000 2.317 183 L HA 0.310 4.780 4.340 0.217 0.000 0.281 183 L C 0.772 177.683 176.870 0.069 0.000 1.024 183 L CA -0.300 54.592 54.840 0.086 0.000 0.810 183 L CB 1.718 43.845 42.059 0.115 0.000 1.240 183 L HN 0.792 nan 8.230 nan 0.000 0.427 184 E N 1.609 121.855 120.200 0.076 0.000 2.072 184 E HA -0.008 4.472 4.350 0.217 0.000 0.190 184 E C 0.985 177.586 176.600 0.000 0.000 0.982 184 E CA 0.843 57.262 56.400 0.032 0.000 0.803 184 E CB 0.191 29.904 29.700 0.022 0.000 0.755 184 E HN 0.795 nan 8.360 nan 0.000 0.453 185 G N -0.469 108.326 108.800 -0.008 0.000 2.588 185 G HA2 0.368 4.459 3.960 0.217 0.000 0.281 185 G HA3 0.368 4.459 3.960 0.217 0.000 0.281 185 G C -0.456 174.430 174.900 -0.023 0.000 1.236 185 G CA -0.529 44.536 45.100 -0.059 0.000 0.969 185 G HN 0.018 nan 8.290 nan 0.000 0.504 186 R N -1.276 119.202 120.500 -0.036 0.000 2.873 186 R HA 0.420 4.891 4.340 0.217 0.000 0.264 186 R C -0.837 175.460 176.300 -0.004 0.000 1.026 186 R CA -0.936 55.161 56.100 -0.005 0.000 1.002 186 R CB 1.942 32.242 30.300 -0.000 0.000 1.174 186 R HN 0.378 nan 8.270 nan 0.000 0.488 187 L N 0.543 121.783 121.223 0.029 0.000 2.461 187 L HA 0.230 4.700 4.340 0.217 0.000 0.272 187 L C -0.780 176.127 176.870 0.061 0.000 1.197 187 L CA 1.287 56.159 54.840 0.053 0.000 0.836 187 L CB 1.010 43.108 42.059 0.065 0.000 1.105 187 L HN 0.616 nan 8.230 nan 0.000 0.477 188 T N 2.883 117.499 114.554 0.104 0.000 4.128 188 T HA 0.216 4.697 4.350 0.217 0.000 0.376 188 T C -1.084 173.737 174.700 0.201 0.000 1.109 188 T CA -0.655 61.533 62.100 0.148 0.000 1.087 188 T CB 0.822 69.777 68.868 0.145 0.000 1.190 188 T HN 0.537 nan 8.240 nan 0.000 0.473 189 S N 2.979 118.749 115.700 0.117 0.000 2.438 189 S HA 0.655 5.256 4.470 0.217 0.000 0.316 189 S C -0.461 174.166 174.600 0.044 0.000 1.084 189 S CA -0.751 57.485 58.200 0.060 0.000 1.107 189 S CB 1.577 64.800 63.200 0.037 0.000 0.981 189 S HN 0.674 nan 8.310 nan 0.000 0.466 190 Q N 2.118 121.908 119.800 -0.016 0.000 2.323 190 Q HA 0.333 4.803 4.340 0.217 0.000 0.271 190 Q C -0.961 175.036 176.000 -0.005 0.000 1.048 190 Q CA -0.498 55.309 55.803 0.007 0.000 0.792 190 Q CB 1.332 30.093 28.738 0.038 0.000 1.280 190 Q HN 0.672 nan 8.270 nan 0.000 0.441 191 E N 3.103 123.327 120.200 0.040 0.000 2.316 191 E HA 0.282 4.762 4.350 0.217 0.000 0.275 191 E C -1.510 175.178 176.600 0.147 0.000 1.029 191 E CA -0.134 56.301 56.400 0.057 0.000 0.871 191 E CB 0.590 30.306 29.700 0.026 0.000 1.022 191 E HN 0.655 nan 8.360 nan 0.000 0.418 192 W N 5.130 126.387 121.300 -0.073 0.000 2.884 192 W HA 0.259 5.051 4.660 0.219 0.000 0.336 192 W C -0.727 175.765 176.519 -0.045 0.000 1.038 192 W CA -0.507 56.802 57.345 -0.061 0.000 1.247 192 W CB 0.555 29.965 29.460 -0.083 0.000 1.351 192 W HN 0.742 nan 8.180 nan 0.000 0.446 193 N N 4.463 122.801 118.700 -0.603 0.000 2.707 193 N HA -0.224 4.647 4.740 0.217 0.000 0.253 193 N C 1.027 176.419 175.510 -0.197 0.000 0.998 193 N CA 1.336 54.083 53.050 -0.505 0.000 0.751 193 N CB -0.843 37.167 38.487 -0.794 0.000 0.920 193 N HN 1.129 nan 8.380 nan 0.000 0.539 194 G N -0.650 108.078 108.800 -0.119 0.000 2.205 194 G HA2 -0.363 3.728 3.960 0.217 0.000 0.261 194 G HA3 -0.363 3.728 3.960 0.217 0.000 0.261 194 G C -0.120 174.774 174.900 -0.009 0.000 0.980 194 G CA 0.797 45.863 45.100 -0.057 0.000 0.632 194 G HN 0.753 nan 8.290 nan 0.000 0.533 195 E N 0.625 120.842 120.200 0.027 0.000 2.214 195 E HA 0.659 5.139 4.350 0.217 0.000 0.274 195 E C -0.022 176.610 176.600 0.053 0.000 0.977 195 E CA -1.205 55.228 56.400 0.056 0.000 0.827 195 E CB 2.105 31.856 29.700 0.084 0.000 1.130 195 E HN 0.164 nan 8.360 nan 0.000 0.394 196 L N 3.451 124.693 121.223 0.032 0.000 2.313 196 L HA 0.218 4.688 4.340 0.217 0.000 0.282 196 L C -1.092 175.762 176.870 -0.027 0.000 1.092 196 L CA -0.365 54.479 54.840 0.007 0.000 0.831 196 L CB 0.987 43.053 42.059 0.012 0.000 1.159 196 L HN 0.482 nan 8.230 nan 0.000 0.442 197 V N 6.431 126.278 119.914 -0.111 0.000 2.334 197 V HA 0.401 4.652 4.120 0.217 0.000 0.281 197 V C -0.002 175.899 176.094 -0.322 0.000 1.016 197 V CA -0.690 61.442 62.300 -0.280 0.000 0.832 197 V CB 1.532 33.031 31.823 -0.539 0.000 0.999 197 V HN 0.701 nan 8.190 nan 0.000 0.439 198 K N 3.377 123.690 120.400 -0.145 0.000 2.345 198 K HA 0.820 5.271 4.320 0.217 0.000 0.255 198 K C 0.060 176.745 176.600 0.141 0.000 0.934 198 K CA 0.101 56.394 56.287 0.010 0.000 0.801 198 K CB 2.112 34.622 32.500 0.016 0.000 1.137 198 K HN 0.892 nan 8.250 nan 0.000 0.424 199 G N 2.438 111.426 108.800 0.313 0.000 2.455 199 G HA2 0.140 4.231 3.960 0.217 0.000 0.223 199 G HA3 0.140 4.231 3.960 0.217 0.000 0.223 199 G C -1.853 173.160 174.900 0.189 0.000 1.226 199 G CA -0.947 44.313 45.100 0.268 0.000 0.948 199 G HN 0.453 nan 8.290 nan 0.000 0.478 200 L N 2.784 124.055 121.223 0.081 0.000 2.276 200 L HA 0.434 4.904 4.340 0.217 0.000 0.286 200 L C -2.114 174.512 176.870 -0.407 0.000 1.024 200 L CA -1.786 53.022 54.840 -0.053 0.000 0.826 200 L CB 2.029 44.198 42.059 0.183 0.000 1.211 200 L HN 0.285 nan 8.230 nan 0.000 0.422 201 P HA 0.212 nan 4.420 nan 0.000 0.276 201 P C -0.817 176.057 177.300 -0.711 0.000 1.230 201 P CA -0.139 62.365 63.100 -0.993 0.000 0.776 201 P CB 1.788 32.955 31.700 -0.889 0.000 0.888 202 V N 3.201 122.539 119.914 -0.959 0.000 3.102 202 V HA 0.452 4.703 4.120 0.217 0.000 0.312 202 V C -0.058 175.419 176.094 -1.029 0.000 1.135 202 V CA -0.844 60.910 62.300 -0.910 0.000 1.022 202 V CB 2.032 33.207 31.823 -1.081 0.000 1.056 202 V HN 0.453 nan 8.190 nan 0.000 0.436 203 Q N 1.213 120.639 119.800 -0.622 0.000 2.353 203 Q HA 0.731 5.201 4.340 0.217 0.000 0.268 203 Q C -1.135 174.744 176.000 -0.202 0.000 1.045 203 Q CA -0.526 55.037 55.803 -0.400 0.000 0.811 203 Q CB 3.086 31.692 28.738 -0.220 0.000 1.305 203 Q HN 0.794 nan 8.270 nan 0.000 0.447 204 E N 2.192 122.395 120.200 0.005 0.000 2.354 204 E HA 0.255 4.735 4.350 0.217 0.000 0.283 204 E C -1.117 175.601 176.600 0.197 0.000 0.938 204 E CA -0.348 56.138 56.400 0.142 0.000 0.777 204 E CB 1.382 31.255 29.700 0.289 0.000 1.222 204 E HN 0.535 nan 8.360 nan 0.000 0.423 205 K N 0.994 121.470 120.400 0.125 0.000 1.844 205 K HA -0.242 4.208 4.320 0.217 0.000 0.160 205 K C 0.783 177.400 176.600 0.027 0.000 1.448 205 K CA 2.103 58.457 56.287 0.111 0.000 0.446 205 K CB -1.480 31.153 32.500 0.221 0.000 0.635 205 K HN 0.656 nan 8.250 nan 0.000 0.848 206 G N -0.842 107.907 108.800 -0.085 0.000 3.233 206 G HA2 0.248 4.338 3.960 0.217 0.000 0.227 206 G HA3 0.248 4.338 3.960 0.217 0.000 0.227 206 G C -0.614 174.006 174.900 -0.467 0.000 1.175 206 G CA 0.444 45.336 45.100 -0.347 0.000 0.781 206 G HN 0.239 nan 8.290 nan 0.000 0.542 207 Y N -1.085 119.215 120.300 -0.001 0.000 2.499 207 Y HA 0.533 5.214 4.550 0.219 0.000 0.347 207 Y C 0.105 175.969 175.900 -0.061 0.000 0.987 207 Y CA -1.127 56.958 58.100 -0.025 0.000 1.044 207 Y CB 1.907 40.361 38.460 -0.009 0.000 1.245 207 Y HN -0.034 nan 8.280 nan 0.000 0.461 208 Q N 2.882 122.704 119.800 0.037 0.000 2.274 208 Q HA 0.687 5.157 4.340 0.217 0.000 0.260 208 Q C -1.762 174.181 176.000 -0.094 0.000 0.974 208 Q CA -0.770 54.944 55.803 -0.148 0.000 0.876 208 Q CB 1.346 29.998 28.738 -0.143 0.000 1.297 208 Q HN 0.594 nan 8.270 nan 0.000 0.446 209 F N 0.186 119.972 119.950 -0.274 0.000 2.631 209 F HA 0.590 5.249 4.527 0.220 0.000 0.308 209 F C -1.988 173.544 175.800 -0.447 0.000 1.097 209 F CA -1.128 56.666 58.000 -0.342 0.000 0.952 209 F CB 1.026 39.737 39.000 -0.482 0.000 1.307 209 F HN 0.325 nan 8.300 nan 0.000 0.450 210 Y N 1.742 121.833 120.300 -0.349 0.000 2.361 210 Y HA 0.554 5.234 4.550 0.217 0.000 0.337 210 Y C -0.947 174.743 175.900 -0.351 0.000 0.965 210 Y CA -1.669 56.207 58.100 -0.373 0.000 1.091 210 Y CB 1.461 39.807 38.460 -0.189 0.000 1.182 210 Y HN 0.470 nan 8.280 nan 0.000 0.450 211 F N 2.134 122.066 119.950 -0.030 0.000 2.533 211 F HA 0.326 4.984 4.527 0.217 0.000 0.378 211 F C 0.909 176.745 175.800 0.060 0.000 1.070 211 F CA -0.557 57.381 58.000 -0.104 0.000 1.172 211 F CB -0.063 38.737 39.000 -0.334 0.000 1.085 211 F HN 0.353 nan 8.300 nan 0.000 0.552 212 T N 1.984 116.708 114.554 0.283 0.000 2.916 212 T HA 0.780 5.261 4.350 0.217 0.000 0.292 212 T C -1.288 173.547 174.700 0.225 0.000 1.064 212 T CA -0.949 61.286 62.100 0.225 0.000 1.011 212 T CB 1.973 70.981 68.868 0.233 0.000 1.152 212 T HN 0.468 nan 8.240 nan 0.000 0.510 213 L N 1.471 122.762 121.223 0.112 0.000 2.385 213 L HA 0.709 5.180 4.340 0.217 0.000 0.273 213 L C -2.002 174.837 176.870 -0.050 0.000 0.990 213 L CA -0.840 54.017 54.840 0.028 0.000 0.821 213 L CB 1.525 43.497 42.059 -0.145 0.000 1.279 213 L HN 0.845 nan 8.230 nan 0.000 0.412 214 Y N 2.543 122.806 120.300 -0.062 0.000 2.393 214 Y HA 0.719 5.399 4.550 0.217 0.000 0.341 214 Y C 0.043 175.961 175.900 0.030 0.000 0.988 214 Y CA -0.435 57.630 58.100 -0.058 0.000 1.078 214 Y CB 2.569 41.011 38.460 -0.029 0.000 1.203 214 Y HN 0.575 nan 8.280 nan 0.000 0.453 215 T N 3.830 118.378 114.554 -0.010 0.000 2.893 215 T HA 0.255 4.736 4.350 0.217 0.000 0.291 215 T C -0.714 174.069 174.700 0.138 0.000 1.028 215 T CA -1.189 60.939 62.100 0.047 0.000 0.995 215 T CB 1.245 70.026 68.868 -0.145 0.000 1.051 215 T HN 0.288 nan 8.240 nan 0.000 0.470 216 K N 2.565 123.021 120.400 0.093 0.000 2.489 216 K HA 0.086 4.537 4.320 0.217 0.000 0.278 216 K C 0.360 177.028 176.600 0.113 0.000 1.000 216 K CA 0.300 56.483 56.287 -0.174 0.000 1.012 216 K CB 0.519 32.866 32.500 -0.254 0.000 0.903 216 K HN 0.496 nan 8.250 nan 0.000 0.485 217 K N 1.697 122.151 120.400 0.090 0.000 2.230 217 K HA 0.044 4.494 4.320 0.217 0.000 0.253 217 K C 0.288 176.912 176.600 0.039 0.000 1.008 217 K CA -0.610 55.770 56.287 0.155 0.000 0.910 217 K CB 0.293 32.837 32.500 0.073 0.000 0.994 217 K HN 0.267 nan 8.250 nan 0.000 0.495 218 L N 1.805 123.030 121.223 0.004 0.000 2.461 218 L HA 0.004 4.474 4.340 0.217 0.000 0.272 218 L C -0.226 176.637 176.870 -0.012 0.000 1.197 218 L CA 0.993 55.833 54.840 0.001 0.000 0.836 218 L CB 0.376 42.429 42.059 -0.011 0.000 1.105 218 L HN 0.516 nan 8.230 nan 0.000 0.477 219 E N 2.291 122.498 120.200 0.011 0.000 2.183 219 E HA 0.273 4.754 4.350 0.217 0.000 0.271 219 E C -0.938 175.714 176.600 0.087 0.000 0.919 219 E CA -0.985 55.427 56.400 0.019 0.000 0.781 219 E CB 1.005 30.721 29.700 0.028 0.000 1.140 219 E HN 0.501 nan 8.360 nan 0.000 0.402 220 H N 0.955 119.978 119.070 -0.080 0.000 2.836 220 H HA -0.020 4.667 4.556 0.217 0.000 0.368 220 H C -0.405 174.779 175.328 -0.240 0.000 1.164 220 H CA 0.470 56.387 56.048 -0.218 0.000 1.425 220 H CB 0.320 29.832 29.762 -0.417 0.000 1.414 220 H HN 0.457 nan 8.280 nan 0.000 0.614 221 H N 2.285 121.218 119.070 -0.229 0.000 2.787 221 H HA 0.099 4.785 4.556 0.218 0.000 0.275 221 H C 0.187 175.412 175.328 -0.172 0.000 1.183 221 H CA -0.223 55.739 56.048 -0.144 0.000 1.290 221 H CB 0.087 29.803 29.762 -0.077 0.000 1.438 221 H HN 0.724 nan 8.280 nan 0.000 0.487 222 H N 2.323 121.537 119.070 0.240 0.000 2.439 222 H HA 0.043 4.729 4.556 0.217 0.000 0.299 222 H C -0.033 175.394 175.328 0.165 0.000 1.033 222 H CA 0.338 56.464 56.048 0.130 0.000 1.348 222 H CB 0.696 30.544 29.762 0.143 0.000 1.449 222 H HN 0.544 nan 8.280 nan 0.000 0.544 223 H N -0.494 118.741 119.070 0.275 0.000 3.042 223 H HA 0.175 4.862 4.556 0.217 0.000 0.345 223 H C -1.605 173.930 175.328 0.345 0.000 1.052 223 H CA -0.775 55.409 56.048 0.227 0.000 1.311 223 H CB 0.685 30.539 29.762 0.154 0.000 1.810 223 H HN 0.212 nan 8.280 nan 0.000 0.505 224 H N 3.652 122.659 119.070 -0.105 0.000 2.604 224 H HA 0.112 4.798 4.556 0.217 0.000 0.306 224 H C -0.529 174.385 175.328 -0.691 0.000 1.075 224 H CA -0.519 55.323 56.048 -0.342 0.000 1.357 224 H CB 0.400 30.082 29.762 -0.133 0.000 1.426 224 H HN 0.782 nan 8.280 nan 0.000 0.470 225 H N 5.269 123.867 119.070 -0.786 0.000 3.145 225 H HA 0.032 4.719 4.556 0.218 0.000 0.288 225 H C -0.523 174.495 175.328 -0.515 0.000 0.969 225 H CA 0.553 56.320 56.048 -0.469 0.000 1.444 225 H CB -0.186 29.387 29.762 -0.315 0.000 1.500 225 H HN 0.532 nan 8.280 nan 0.000 0.552 226 H N 3.956 122.636 119.070 -0.650 0.000 2.573 226 H HA 0.216 4.902 4.556 0.218 0.000 0.351 226 H C 0.119 175.002 175.328 -0.741 0.000 1.163 226 H CA -0.644 55.073 56.048 -0.550 0.000 1.205 226 H CB 0.994 30.651 29.762 -0.175 0.000 1.605 226 H HN 0.807 nan 8.280 nan 0.000 0.525 227 H N 0.000 119.009 119.070 -0.102 0.000 2.539 227 H HA 0.000 4.686 4.556 0.217 0.000 0.296 227 H CA 0.000 56.023 56.048 -0.041 0.000 1.023 227 H CB 0.000 29.768 29.762 0.009 0.000 1.292 227 H HN 0.000 nan 8.280 nan 0.000 0.496