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 2whe_1_A DATA FIRST_RESID 1 DATA SEQUENCE MFKAVLFDLD GVITDTAEYH FRAWKALAEE IGINGVDRQF NEQLKGVSRE DATA SEQUENCE DSLQKILDLA DKKVSAEEFK ELAKRKNDNY VKMIQDVSPA DVYPGILQLL DATA SEQUENCE KDLRSNKIKI ALASASKNGP FLLERMNLTG YFDAIADPAE VAASKPAPDI DATA SEQUENCE FIAAAHAVGV APSESIGLED SQAGIQAIKD SGALPIGVGR PEDLGDDIVI DATA SEQUENCE VPDTSHYTLE FLKEVWLQKQ K VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.935 176.300 -0.608 0.000 1.140 1 M CA 0.000 55.139 55.300 -0.268 0.000 0.988 1 M CB 0.000 32.368 32.600 -0.387 0.000 1.302 2 F N 2.137 121.281 119.950 -1.343 0.000 2.545 2 F HA 0.464 4.976 4.527 -0.025 0.000 0.348 2 F C 0.615 176.076 175.800 -0.566 0.000 1.163 2 F CA -0.054 57.149 58.000 -1.329 0.000 1.331 2 F CB 0.259 38.201 39.000 -1.763 0.000 1.138 2 F HN 0.527 nan 8.300 nan 0.000 0.602 3 K N 1.650 121.911 120.400 -0.232 0.000 2.355 3 K HA 0.506 4.815 4.320 -0.020 0.000 0.198 3 K C -0.200 176.384 176.600 -0.026 0.000 1.039 3 K CA 0.440 56.642 56.287 -0.142 0.000 1.075 3 K CB 0.775 33.232 32.500 -0.071 0.000 0.870 3 K HN 0.780 nan 8.250 nan 0.000 0.540 4 A N 0.328 123.191 122.820 0.071 0.000 2.604 4 A HA 0.638 4.946 4.320 -0.020 0.000 0.295 4 A C -1.376 176.254 177.584 0.076 0.000 1.067 4 A CA -0.593 51.494 52.037 0.084 0.000 0.683 4 A CB 1.667 20.707 19.000 0.067 0.000 1.281 4 A HN -0.135 nan 8.150 nan 0.000 0.407 5 V N 1.498 121.435 119.914 0.039 0.000 2.531 5 V HA 0.497 4.605 4.120 -0.020 0.000 0.301 5 V C -0.755 175.317 176.094 -0.037 0.000 1.034 5 V CA -0.302 61.916 62.300 -0.137 0.000 0.865 5 V CB 1.444 33.101 31.823 -0.276 0.000 0.995 5 V HN 0.701 nan 8.190 nan 0.000 0.424 6 L N 5.048 126.230 121.223 -0.069 0.000 2.294 6 L HA 0.592 4.920 4.340 -0.020 0.000 0.283 6 L C -1.015 175.939 176.870 0.140 0.000 1.015 6 L CA -0.129 54.809 54.840 0.164 0.000 0.831 6 L CB 0.827 43.077 42.059 0.318 0.000 1.217 6 L HN 0.420 nan 8.230 nan 0.000 0.420 7 F N 1.013 121.076 119.950 0.188 0.000 2.420 7 F HA 0.298 4.898 4.527 0.122 0.000 0.342 7 F C 0.756 176.662 175.800 0.177 0.000 1.113 7 F CA -0.438 57.668 58.000 0.177 0.000 1.059 7 F CB 1.206 40.331 39.000 0.208 0.000 1.128 7 F HN 0.432 nan 8.300 nan 0.000 0.475 8 D N 1.581 122.192 120.400 0.352 0.000 2.371 8 D HA 0.104 4.732 4.640 -0.020 0.000 0.242 8 D C 0.528 176.961 176.300 0.222 0.000 1.218 8 D CA -0.037 54.108 54.000 0.240 0.000 0.945 8 D CB 1.050 41.991 40.800 0.234 0.000 1.137 8 D HN 0.425 nan 8.370 nan 0.000 0.464 9 L N 1.153 122.448 121.223 0.120 0.000 2.208 9 L HA 0.216 4.545 4.340 -0.020 0.000 0.196 9 L C 0.150 177.041 176.870 0.036 0.000 1.130 9 L CA 0.674 55.550 54.840 0.060 0.000 0.791 9 L CB -0.592 41.475 42.059 0.013 0.000 0.969 9 L HN 0.456 nan 8.230 nan 0.000 0.468 10 D N -0.330 120.102 120.400 0.054 0.000 2.450 10 D HA 0.367 4.995 4.640 -0.020 0.000 0.247 10 D C 1.064 177.405 176.300 0.069 0.000 1.162 10 D CA 1.411 55.442 54.000 0.052 0.000 0.879 10 D CB 0.477 41.342 40.800 0.108 0.000 1.163 10 D HN 0.652 nan 8.370 nan 0.000 0.472 11 G N 1.652 110.467 108.800 0.026 0.000 2.199 11 G HA2 -0.266 3.683 3.960 -0.020 0.000 0.254 11 G HA3 -0.266 3.683 3.960 -0.020 0.000 0.254 11 G C 0.805 175.855 174.900 0.250 0.000 0.982 11 G CA 0.376 45.580 45.100 0.173 0.000 0.632 11 G HN 0.517 nan 8.290 nan 0.000 0.529 12 V N -0.102 119.894 119.914 0.136 0.000 3.134 12 V HA 0.357 4.465 4.120 -0.020 0.000 0.222 12 V C 2.353 178.571 176.094 0.206 0.000 1.247 12 V CA 1.146 63.627 62.300 0.303 0.000 1.281 12 V CB -0.254 31.773 31.823 0.340 0.000 1.169 12 V HN 0.237 nan 8.190 nan 0.000 0.512 13 I N -0.285 120.319 120.570 0.056 0.000 2.400 13 I HA 0.044 4.202 4.170 -0.020 0.000 0.248 13 I C 1.142 177.096 176.117 -0.271 0.000 1.109 13 I CA 1.543 62.841 61.300 -0.005 0.000 1.425 13 I CB 0.412 38.420 38.000 0.013 0.000 1.094 13 I HN 0.395 nan 8.210 nan 0.000 0.425 14 T N -1.315 112.917 114.554 -0.538 0.000 2.711 14 T HA 0.174 4.512 4.350 -0.020 0.000 0.302 14 T C -1.996 172.312 174.700 -0.653 0.000 1.373 14 T CA -0.693 61.025 62.100 -0.637 0.000 1.000 14 T CB 1.723 70.488 68.868 -0.173 0.000 1.483 14 T HN 0.024 nan 8.240 nan 0.000 0.499 15 D N 0.548 120.826 120.400 -0.203 0.000 2.349 15 D HA 0.418 5.047 4.640 -0.020 0.000 0.232 15 D C 1.237 177.685 176.300 0.247 0.000 1.071 15 D CA -0.117 53.954 54.000 0.118 0.000 0.832 15 D CB 1.561 42.559 40.800 0.330 0.000 1.086 15 D HN 0.570 nan 8.370 nan 0.000 0.504 16 T N 0.732 115.445 114.554 0.266 0.000 3.037 16 T HA 0.200 4.538 4.350 -0.020 0.000 0.252 16 T C 1.857 176.865 174.700 0.514 0.000 1.073 16 T CA 0.465 62.801 62.100 0.392 0.000 1.091 16 T CB 0.033 69.106 68.868 0.343 0.000 0.935 16 T HN 0.269 nan 8.240 nan 0.000 0.488 17 A N 1.926 125.001 122.820 0.426 0.000 1.978 17 A HA -0.093 4.215 4.320 -0.020 0.000 0.220 17 A C 2.250 180.077 177.584 0.406 0.000 1.170 17 A CA 1.949 54.243 52.037 0.429 0.000 0.636 17 A CB -0.798 18.352 19.000 0.250 0.000 0.810 17 A HN 0.558 nan 8.150 nan 0.000 0.448 18 E N -0.872 119.512 120.200 0.306 0.000 2.153 18 E HA -0.182 4.156 4.350 -0.020 0.000 0.194 18 E C 1.464 178.126 176.600 0.103 0.000 0.988 18 E CA 1.581 58.096 56.400 0.191 0.000 0.811 18 E CB -0.457 29.231 29.700 -0.020 0.000 0.746 18 E HN 0.744 nan 8.360 nan 0.000 0.466 19 Y N -1.106 119.336 120.300 0.236 0.000 2.337 19 Y HA -0.007 4.530 4.550 -0.021 0.000 0.293 19 Y C 2.167 178.211 175.900 0.240 0.000 1.123 19 Y CA 1.462 59.646 58.100 0.141 0.000 1.201 19 Y CB -0.305 38.145 38.460 -0.017 0.000 1.011 19 Y HN 0.233 nan 8.280 nan 0.000 0.545 20 H N -1.606 117.769 119.070 0.509 0.000 2.353 20 H HA -0.206 4.338 4.556 -0.021 0.000 0.300 20 H C 1.898 177.426 175.328 0.334 0.000 1.090 20 H CA 1.904 58.115 56.048 0.272 0.000 1.327 20 H CB -0.403 29.468 29.762 0.182 0.000 1.383 20 H HN 0.267 nan 8.280 nan 0.000 0.508 21 F N 1.943 122.119 119.950 0.377 0.000 2.065 21 F HA -0.233 4.280 4.527 -0.023 0.000 0.298 21 F C 2.161 178.103 175.800 0.236 0.000 1.112 21 F CA 1.618 59.812 58.000 0.324 0.000 1.212 21 F CB -0.375 38.752 39.000 0.211 0.000 0.975 21 F HN -0.082 nan 8.300 nan 0.000 0.476 22 R N 0.042 120.442 120.500 -0.166 0.000 2.096 22 R HA -0.110 4.219 4.340 -0.020 0.000 0.235 22 R C 2.468 178.687 176.300 -0.135 0.000 1.127 22 R CA 1.292 57.210 56.100 -0.303 0.000 0.968 22 R CB -0.838 29.365 30.300 -0.162 0.000 0.861 22 R HN 0.413 nan 8.270 nan 0.000 0.440 23 A N 0.053 122.853 122.820 -0.032 0.000 1.898 23 A HA -0.155 4.153 4.320 -0.020 0.000 0.216 23 A C 1.761 179.290 177.584 -0.092 0.000 1.181 23 A CA 0.948 52.931 52.037 -0.090 0.000 0.620 23 A CB -0.745 18.183 19.000 -0.120 0.000 0.819 23 A HN 0.453 nan 8.150 nan 0.000 0.442 24 W N -0.239 121.109 121.300 0.080 0.000 2.409 24 W HA -0.037 4.611 4.660 -0.020 0.000 0.299 24 W C 2.390 178.921 176.519 0.021 0.000 1.203 24 W CA 1.239 58.636 57.345 0.087 0.000 1.298 24 W CB 0.050 29.630 29.460 0.200 0.000 1.127 24 W HN 0.246 nan 8.180 nan 0.000 0.528 25 K N 0.605 121.101 120.400 0.160 0.000 2.057 25 K HA -0.188 4.120 4.320 -0.020 0.000 0.207 25 K C 2.176 178.773 176.600 -0.006 0.000 1.049 25 K CA 1.693 57.983 56.287 0.005 0.000 0.931 25 K CB -0.380 31.954 32.500 -0.276 0.000 0.714 25 K HN 0.069 nan 8.250 nan 0.000 0.440 26 A N 0.992 123.793 122.820 -0.030 0.000 1.902 26 A HA -0.161 4.147 4.320 -0.020 0.000 0.217 26 A C 2.047 179.635 177.584 0.006 0.000 1.181 26 A CA 1.426 53.447 52.037 -0.027 0.000 0.623 26 A CB -0.648 18.324 19.000 -0.047 0.000 0.818 26 A HN 0.377 nan 8.150 nan 0.000 0.443 27 L N -0.289 120.957 121.223 0.039 0.000 2.046 27 L HA -0.052 4.276 4.340 -0.020 0.000 0.208 27 L C 2.694 179.607 176.870 0.072 0.000 1.077 27 L CA 2.197 57.075 54.840 0.062 0.000 0.747 27 L CB -0.736 41.391 42.059 0.113 0.000 0.896 27 L HN 0.343 nan 8.230 nan 0.000 0.432 28 A N -0.809 122.068 122.820 0.095 0.000 1.902 28 A HA -0.233 4.075 4.320 -0.020 0.000 0.217 28 A C 2.162 179.757 177.584 0.017 0.000 1.181 28 A CA 1.839 53.906 52.037 0.050 0.000 0.623 28 A CB -0.668 18.350 19.000 0.030 0.000 0.818 28 A HN 0.605 nan 8.150 nan 0.000 0.443 29 E N -0.697 119.510 120.200 0.012 0.000 2.085 29 E HA -0.236 4.102 4.350 -0.020 0.000 0.194 29 E C 2.070 178.670 176.600 0.000 0.000 0.994 29 E CA 1.296 57.696 56.400 -0.001 0.000 0.801 29 E CB -0.156 29.539 29.700 -0.008 0.000 0.743 29 E HN 0.836 nan 8.360 nan 0.000 0.453 30 E N 1.077 121.280 120.200 0.004 0.000 2.110 30 E HA -0.180 4.158 4.350 -0.020 0.000 0.193 30 E C 1.988 178.591 176.600 0.005 0.000 0.988 30 E CA 1.224 57.626 56.400 0.002 0.000 0.804 30 E CB -0.077 29.623 29.700 0.001 0.000 0.745 30 E HN 0.442 nan 8.360 nan 0.000 0.458 31 I N -3.770 116.807 120.570 0.010 0.000 3.875 31 I HA 0.414 4.572 4.170 -0.020 0.000 0.329 31 I C 0.946 177.065 176.117 0.005 0.000 1.295 31 I CA 0.445 61.751 61.300 0.010 0.000 1.129 31 I CB 0.449 38.459 38.000 0.017 0.000 1.008 31 I HN 0.164 nan 8.210 nan 0.000 0.413 32 G N 2.668 111.468 108.800 0.000 0.000 2.182 32 G HA2 -0.220 3.728 3.960 -0.020 0.000 0.248 32 G HA3 -0.220 3.728 3.960 -0.020 0.000 0.248 32 G C -0.207 174.685 174.900 -0.012 0.000 1.042 32 G CA 0.068 45.165 45.100 -0.005 0.000 0.775 32 G HN 0.499 nan 8.290 nan 0.000 0.501 33 I N 0.786 121.345 120.570 -0.018 0.000 2.330 33 I HA 0.273 4.431 4.170 -0.020 0.000 0.289 33 I C -0.016 176.068 176.117 -0.055 0.000 1.001 33 I CA -1.085 60.191 61.300 -0.039 0.000 1.193 33 I CB 1.108 39.078 38.000 -0.050 0.000 1.345 33 I HN -0.012 nan 8.210 nan 0.000 0.461 34 N N 3.742 122.407 118.700 -0.058 0.000 2.483 34 N HA 0.436 5.164 4.740 -0.020 0.000 0.269 34 N C 0.962 176.406 175.510 -0.111 0.000 1.209 34 N CA 0.508 53.522 53.050 -0.061 0.000 0.969 34 N CB 1.365 39.828 38.487 -0.040 0.000 1.173 34 N HN 0.895 nan 8.380 nan 0.000 0.475 35 G N -1.362 107.379 108.800 -0.098 0.000 2.179 35 G HA2 -0.236 3.712 3.960 -0.020 0.000 0.220 35 G HA3 -0.236 3.712 3.960 -0.020 0.000 0.220 35 G C -0.330 174.428 174.900 -0.237 0.000 0.990 35 G CA -0.103 44.914 45.100 -0.138 0.000 0.646 35 G HN 0.432 nan 8.290 nan 0.000 0.517 36 V N 3.110 122.903 119.914 -0.202 0.000 2.223 36 V HA 0.452 4.560 4.120 -0.020 0.000 0.249 36 V C 0.505 176.759 176.094 0.267 0.000 1.233 36 V CA 0.310 62.550 62.300 -0.099 0.000 1.131 36 V CB -0.031 31.777 31.823 -0.024 0.000 1.298 36 V HN 0.593 nan 8.190 nan 0.000 0.498 37 D N 2.734 123.302 120.400 0.280 0.000 2.616 37 D HA 0.255 4.883 4.640 -0.020 0.000 0.260 37 D C 1.220 177.566 176.300 0.076 0.000 1.158 37 D CA -1.045 53.146 54.000 0.319 0.000 1.085 37 D CB 0.912 41.811 40.800 0.165 0.000 1.222 37 D HN 0.017 nan 8.370 nan 0.000 0.626 38 R N -1.033 119.394 120.500 -0.121 0.000 2.115 38 R HA -0.136 4.193 4.340 -0.020 0.000 0.230 38 R C 1.608 177.737 176.300 -0.285 0.000 1.111 38 R CA 1.444 57.223 56.100 -0.534 0.000 0.976 38 R CB -0.023 30.101 30.300 -0.293 0.000 0.870 38 R HN 0.348 nan 8.270 nan 0.000 0.445 39 Q N -0.367 119.377 119.800 -0.094 0.000 2.083 39 Q HA -0.090 4.238 4.340 -0.020 0.000 0.198 39 Q C 1.625 177.615 176.000 -0.017 0.000 0.969 39 Q CA 1.603 57.377 55.803 -0.049 0.000 0.838 39 Q CB -0.412 28.324 28.738 -0.004 0.000 0.900 39 Q HN 0.343 nan 8.270 nan 0.000 0.436 40 F N 1.654 121.555 119.950 -0.082 0.000 2.120 40 F HA -0.254 4.261 4.527 -0.020 0.000 0.300 40 F C 1.850 177.598 175.800 -0.087 0.000 1.095 40 F CA 1.539 59.502 58.000 -0.061 0.000 1.249 40 F CB -0.243 38.747 39.000 -0.017 0.000 0.995 40 F HN 0.190 nan 8.300 nan 0.000 0.480 41 N N 0.588 119.252 118.700 -0.060 0.000 2.364 41 N HA -0.201 4.527 4.740 -0.020 0.000 0.183 41 N C 1.533 176.921 175.510 -0.203 0.000 1.022 41 N CA 1.275 54.239 53.050 -0.143 0.000 0.883 41 N CB -0.158 38.163 38.487 -0.277 0.000 0.965 41 N HN 0.561 nan 8.380 nan 0.000 0.438 42 E N 0.036 120.113 120.200 -0.204 0.000 2.153 42 E HA -0.152 4.186 4.350 -0.020 0.000 0.194 42 E C 1.485 177.970 176.600 -0.192 0.000 0.988 42 E CA 0.664 56.970 56.400 -0.157 0.000 0.811 42 E CB 0.044 29.672 29.700 -0.120 0.000 0.746 42 E HN 0.382 nan 8.360 nan 0.000 0.466 43 Q N -0.040 119.573 119.800 -0.312 0.000 2.500 43 Q HA -0.031 4.297 4.340 -0.020 0.000 0.213 43 Q C 1.699 177.500 176.000 -0.332 0.000 0.974 43 Q CA 0.724 56.320 55.803 -0.345 0.000 0.918 43 Q CB 0.183 28.606 28.738 -0.525 0.000 0.980 43 Q HN 0.403 nan 8.270 nan 0.000 0.505 44 L N -0.276 120.768 121.223 -0.299 0.000 2.640 44 L HA 0.196 4.524 4.340 -0.020 0.000 0.230 44 L C 0.872 177.684 176.870 -0.096 0.000 1.123 44 L CA -0.183 54.534 54.840 -0.205 0.000 0.900 44 L CB 0.201 42.151 42.059 -0.182 0.000 1.146 44 L HN -0.057 nan 8.230 nan 0.000 0.484 45 K N 1.221 121.574 120.400 -0.079 0.000 2.416 45 K HA 0.217 4.525 4.320 -0.020 0.000 0.283 45 K C 1.078 177.656 176.600 -0.036 0.000 1.037 45 K CA 0.904 57.171 56.287 -0.033 0.000 0.995 45 K CB 0.459 32.947 32.500 -0.019 0.000 0.938 45 K HN 0.212 nan 8.250 nan 0.000 0.475 46 G N 2.105 110.891 108.800 -0.023 0.000 2.159 46 G HA2 -0.226 3.723 3.960 -0.020 0.000 0.256 46 G HA3 -0.226 3.723 3.960 -0.020 0.000 0.256 46 G C -0.193 174.691 174.900 -0.028 0.000 0.977 46 G CA 0.146 45.236 45.100 -0.017 0.000 0.652 46 G HN 0.487 nan 8.290 nan 0.000 0.531 47 V N 1.764 121.652 119.914 -0.043 0.000 2.483 47 V HA 0.687 4.795 4.120 -0.020 0.000 0.295 47 V C 1.166 177.247 176.094 -0.021 0.000 1.035 47 V CA -0.167 62.109 62.300 -0.041 0.000 0.896 47 V CB 1.663 33.440 31.823 -0.076 0.000 0.986 47 V HN 0.944 nan 8.190 nan 0.000 0.447 48 S N 4.640 120.342 115.700 0.004 0.000 2.580 48 S HA 0.119 4.577 4.470 -0.020 0.000 0.266 48 S C 1.205 175.859 174.600 0.089 0.000 1.354 48 S CA 0.089 58.311 58.200 0.035 0.000 1.008 48 S CB 0.591 63.820 63.200 0.049 0.000 0.898 48 S HN 0.767 nan 8.310 nan 0.000 0.555 49 R N 0.581 121.159 120.500 0.130 0.000 2.081 49 R HA -0.133 4.195 4.340 -0.020 0.000 0.235 49 R C 1.723 178.185 176.300 0.271 0.000 1.131 49 R CA 1.898 58.160 56.100 0.269 0.000 0.960 49 R CB -0.417 29.988 30.300 0.175 0.000 0.856 49 R HN 0.802 nan 8.270 nan 0.000 0.436 50 E N 0.556 120.887 120.200 0.219 0.000 2.047 50 E HA -0.135 4.204 4.350 -0.020 0.000 0.191 50 E C 1.641 178.416 176.600 0.291 0.000 0.987 50 E CA 1.485 58.081 56.400 0.326 0.000 0.799 50 E CB -0.153 29.750 29.700 0.339 0.000 0.752 50 E HN 0.354 nan 8.360 nan 0.000 0.449 51 D N -0.292 120.194 120.400 0.145 0.000 2.144 51 D HA -0.070 4.559 4.640 -0.020 0.000 0.199 51 D C 1.892 178.184 176.300 -0.013 0.000 0.984 51 D CA 0.975 55.017 54.000 0.069 0.000 0.834 51 D CB -0.270 40.542 40.800 0.022 0.000 0.955 51 D HN 0.002 nan 8.370 nan 0.000 0.465 52 S N 0.501 116.151 115.700 -0.084 0.000 2.356 52 S HA -0.129 4.329 4.470 -0.020 0.000 0.223 52 S C 1.848 176.122 174.600 -0.543 0.000 1.032 52 S CA 0.430 58.419 58.200 -0.351 0.000 1.005 52 S CB -0.278 62.672 63.200 -0.417 0.000 0.867 52 S HN 0.183 nan 8.310 nan 0.000 0.449 53 L N 2.007 122.994 121.223 -0.394 0.000 2.046 53 L HA -0.101 4.227 4.340 -0.020 0.000 0.208 53 L C 2.318 179.137 176.870 -0.085 0.000 1.077 53 L CA 1.883 56.530 54.840 -0.321 0.000 0.747 53 L CB -0.935 40.974 42.059 -0.250 0.000 0.896 53 L HN 0.171 nan 8.230 nan 0.000 0.432 54 Q N -0.004 119.872 119.800 0.125 0.000 2.135 54 Q HA -0.228 4.100 4.340 -0.020 0.000 0.204 54 Q C 2.165 178.209 176.000 0.073 0.000 0.981 54 Q CA 1.929 57.846 55.803 0.190 0.000 0.856 54 Q CB -0.139 28.714 28.738 0.193 0.000 0.902 54 Q HN 0.544 nan 8.270 nan 0.000 0.425 55 K N -0.439 119.973 120.400 0.020 0.000 2.097 55 K HA -0.071 4.238 4.320 -0.020 0.000 0.205 55 K C 2.037 178.734 176.600 0.161 0.000 1.050 55 K CA 1.351 57.687 56.287 0.082 0.000 0.938 55 K CB -0.122 32.390 32.500 0.020 0.000 0.718 55 K HN 0.285 nan 8.250 nan 0.000 0.442 56 I N 1.116 121.715 120.570 0.048 0.000 2.202 56 I HA -0.273 3.886 4.170 -0.020 0.000 0.242 56 I C 2.152 178.238 176.117 -0.052 0.000 1.091 56 I CA 1.163 62.421 61.300 -0.070 0.000 1.368 56 I CB -0.279 37.632 38.000 -0.149 0.000 1.058 56 I HN 0.104 nan 8.210 nan 0.000 0.410 57 L N 0.396 121.617 121.223 -0.003 0.000 2.079 57 L HA -0.246 4.082 4.340 -0.020 0.000 0.210 57 L C 2.031 178.915 176.870 0.024 0.000 1.081 57 L CA 1.177 56.033 54.840 0.027 0.000 0.752 57 L CB -0.723 41.388 42.059 0.087 0.000 0.896 57 L HN 0.267 nan 8.230 nan 0.000 0.433 58 D N 0.129 120.551 120.400 0.035 0.000 2.178 58 D HA -0.138 4.491 4.640 -0.020 0.000 0.201 58 D C 2.360 178.669 176.300 0.015 0.000 0.980 58 D CA 0.947 54.968 54.000 0.035 0.000 0.842 58 D CB -0.150 40.681 40.800 0.052 0.000 0.948 58 D HN 0.284 nan 8.370 nan 0.000 0.472 59 L N 0.099 121.311 121.223 -0.017 0.000 2.187 59 L HA -0.143 4.185 4.340 -0.020 0.000 0.213 59 L C 1.717 178.561 176.870 -0.043 0.000 1.100 59 L CA 1.150 55.954 54.840 -0.061 0.000 0.765 59 L CB -0.187 41.763 42.059 -0.183 0.000 0.904 59 L HN -0.008 nan 8.230 nan 0.000 0.437 60 A N -1.946 120.858 122.820 -0.027 0.000 2.594 60 A HA 0.129 4.437 4.320 -0.020 0.000 0.287 60 A C 0.472 178.056 177.584 -0.000 0.000 1.227 60 A CA -0.193 51.834 52.037 -0.016 0.000 0.952 60 A CB 0.037 19.027 19.000 -0.017 0.000 1.161 60 A HN 0.309 nan 8.150 nan 0.000 0.524 61 D N 0.129 120.532 120.400 0.006 0.000 2.702 61 D HA -0.195 4.433 4.640 -0.020 0.000 0.233 61 D C 0.176 176.487 176.300 0.019 0.000 1.164 61 D CA 1.456 55.464 54.000 0.013 0.000 0.638 61 D CB -1.042 39.764 40.800 0.009 0.000 1.041 61 D HN 0.689 nan 8.370 nan 0.000 0.422 62 K N 0.737 121.152 120.400 0.025 0.000 2.156 62 K HA 0.309 4.617 4.320 -0.020 0.000 0.271 62 K C -0.404 176.226 176.600 0.050 0.000 0.995 62 K CA -0.735 55.571 56.287 0.033 0.000 0.890 62 K CB 0.660 33.178 32.500 0.031 0.000 1.073 62 K HN -0.187 nan 8.250 nan 0.000 0.454 63 K N 3.356 123.785 120.400 0.048 0.000 2.292 63 K HA 0.341 4.649 4.320 -0.020 0.000 0.257 63 K C -0.567 176.073 176.600 0.067 0.000 0.940 63 K CA -0.766 55.553 56.287 0.054 0.000 0.811 63 K CB 1.677 34.196 32.500 0.032 0.000 1.120 63 K HN 0.506 nan 8.250 nan 0.000 0.428 64 V N -1.567 118.406 119.914 0.098 0.000 3.074 64 V HA 0.625 4.734 4.120 -0.020 0.000 0.314 64 V C 0.340 176.492 176.094 0.098 0.000 1.117 64 V CA -1.059 61.305 62.300 0.107 0.000 1.014 64 V CB 1.718 33.630 31.823 0.150 0.000 1.057 64 V HN 0.814 nan 8.190 nan 0.000 0.438 65 S N 1.755 117.505 115.700 0.084 0.000 2.589 65 S HA 0.500 4.959 4.470 -0.020 0.000 0.265 65 S C 1.407 176.067 174.600 0.099 0.000 1.342 65 S CA 0.178 58.418 58.200 0.068 0.000 1.005 65 S CB 1.041 64.274 63.200 0.054 0.000 0.909 65 S HN 2.034 nan 8.310 nan 0.000 0.555 66 A N 0.810 123.665 122.820 0.058 0.000 1.933 66 A HA -0.074 4.234 4.320 -0.020 0.000 0.218 66 A C 2.117 179.776 177.584 0.127 0.000 1.175 66 A CA 1.826 53.901 52.037 0.065 0.000 0.628 66 A CB -1.148 17.857 19.000 0.009 0.000 0.814 66 A HN 0.926 nan 8.150 nan 0.000 0.444 67 E N 0.215 120.470 120.200 0.092 0.000 2.072 67 E HA -0.185 4.153 4.350 -0.020 0.000 0.191 67 E C 1.911 178.573 176.600 0.102 0.000 0.985 67 E CA 1.665 58.117 56.400 0.086 0.000 0.801 67 E CB -0.304 29.430 29.700 0.055 0.000 0.750 67 E HN 0.730 nan 8.360 nan 0.000 0.452 68 E N -1.171 119.094 120.200 0.108 0.000 2.106 68 E HA -0.168 4.170 4.350 -0.020 0.000 0.192 68 E C 1.938 178.617 176.600 0.133 0.000 0.984 68 E CA 0.942 57.402 56.400 0.100 0.000 0.806 68 E CB -0.393 29.359 29.700 0.086 0.000 0.750 68 E HN 0.340 nan 8.360 nan 0.000 0.458 69 F N 1.635 121.608 119.950 0.038 0.000 2.095 69 F HA -0.182 4.333 4.527 -0.019 0.000 0.298 69 F C 2.287 178.121 175.800 0.057 0.000 1.104 69 F CA 1.993 60.023 58.000 0.051 0.000 1.232 69 F CB -0.091 38.934 39.000 0.042 0.000 0.987 69 F HN -0.098 nan 8.300 nan 0.000 0.475 70 K N 0.032 120.602 120.400 0.283 0.000 2.063 70 K HA -0.225 4.084 4.320 -0.020 0.000 0.208 70 K C 2.129 178.761 176.600 0.053 0.000 1.048 70 K CA 1.690 58.076 56.287 0.165 0.000 0.928 70 K CB -0.203 32.382 32.500 0.142 0.000 0.713 70 K HN 0.187 nan 8.250 nan 0.000 0.442 71 E N 0.751 120.977 120.200 0.043 0.000 2.106 71 E HA -0.140 4.198 4.350 -0.020 0.000 0.192 71 E C 2.060 178.651 176.600 -0.017 0.000 0.984 71 E CA 0.866 57.274 56.400 0.014 0.000 0.806 71 E CB -0.064 29.649 29.700 0.022 0.000 0.750 71 E HN 0.363 nan 8.360 nan 0.000 0.458 72 L N 0.085 121.283 121.223 -0.042 0.000 2.056 72 L HA -0.141 4.187 4.340 -0.020 0.000 0.207 72 L C 2.526 179.353 176.870 -0.072 0.000 1.078 72 L CA 1.122 55.926 54.840 -0.060 0.000 0.749 72 L CB -0.481 41.526 42.059 -0.088 0.000 0.901 72 L HN 0.050 nan 8.230 nan 0.000 0.433 73 A N 0.031 122.780 122.820 -0.120 0.000 1.933 73 A HA -0.239 4.070 4.320 -0.020 0.000 0.218 73 A C 2.412 179.957 177.584 -0.064 0.000 1.175 73 A CA 1.819 53.814 52.037 -0.071 0.000 0.628 73 A CB -0.422 18.544 19.000 -0.056 0.000 0.814 73 A HN 0.333 nan 8.150 nan 0.000 0.444 74 K N -0.304 120.071 120.400 -0.042 0.000 2.026 74 K HA -0.155 4.153 4.320 -0.020 0.000 0.208 74 K C 2.232 178.797 176.600 -0.060 0.000 1.048 74 K CA 1.374 57.638 56.287 -0.038 0.000 0.929 74 K CB -0.230 32.260 32.500 -0.017 0.000 0.713 74 K HN 0.420 nan 8.250 nan 0.000 0.439 75 R N 0.602 121.067 120.500 -0.059 0.000 2.096 75 R HA -0.104 4.224 4.340 -0.020 0.000 0.235 75 R C 2.473 178.708 176.300 -0.107 0.000 1.127 75 R CA 1.103 57.164 56.100 -0.064 0.000 0.968 75 R CB -0.201 30.073 30.300 -0.043 0.000 0.861 75 R HN 0.177 nan 8.270 nan 0.000 0.440 76 K N 1.238 121.538 120.400 -0.168 0.000 2.057 76 K HA -0.188 4.121 4.320 -0.020 0.000 0.207 76 K C 1.601 178.036 176.600 -0.276 0.000 1.049 76 K CA 1.722 57.803 56.287 -0.343 0.000 0.931 76 K CB -0.216 31.827 32.500 -0.762 0.000 0.714 76 K HN 0.022 nan 8.250 nan 0.000 0.440 77 N N 1.429 120.018 118.700 -0.185 0.000 2.084 77 N HA -0.150 4.578 4.740 -0.020 0.000 0.190 77 N C 1.285 176.770 175.510 -0.041 0.000 1.030 77 N CA 1.888 54.884 53.050 -0.089 0.000 0.849 77 N CB -0.186 38.265 38.487 -0.059 0.000 1.012 77 N HN 0.166 nan 8.380 nan 0.000 0.423 78 D N -0.033 120.328 120.400 -0.066 0.000 2.133 78 D HA -0.157 4.471 4.640 -0.020 0.000 0.195 78 D C 1.463 177.719 176.300 -0.074 0.000 0.997 78 D CA 1.048 55.008 54.000 -0.067 0.000 0.840 78 D CB -0.689 40.074 40.800 -0.062 0.000 0.947 78 D HN 0.518 nan 8.370 nan 0.000 0.452 79 N N -0.551 118.102 118.700 -0.078 0.000 2.104 79 N HA -0.209 4.519 4.740 -0.020 0.000 0.190 79 N C 1.866 177.343 175.510 -0.056 0.000 1.024 79 N CA 0.667 53.671 53.050 -0.076 0.000 0.853 79 N CB -0.222 38.208 38.487 -0.095 0.000 1.008 79 N HN 0.182 nan 8.380 nan 0.000 0.424 80 Y N 2.054 122.239 120.300 -0.191 0.000 2.181 80 Y HA -0.167 4.369 4.550 -0.023 0.000 0.288 80 Y C 2.144 177.943 175.900 -0.168 0.000 1.146 80 Y CA 1.004 58.991 58.100 -0.190 0.000 1.164 80 Y CB -0.438 37.885 38.460 -0.229 0.000 0.982 80 Y HN -0.192 nan 8.280 nan 0.000 0.515 81 V N 0.706 120.505 119.914 -0.192 0.000 2.407 81 V HA -0.309 3.800 4.120 -0.020 0.000 0.248 81 V C 2.199 178.116 176.094 -0.294 0.000 1.055 81 V CA 2.297 64.407 62.300 -0.317 0.000 1.049 81 V CB -0.564 31.122 31.823 -0.230 0.000 0.662 81 V HN 0.351 nan 8.190 nan 0.000 0.455 82 K N -0.657 119.630 120.400 -0.189 0.000 2.057 82 K HA -0.113 4.195 4.320 -0.020 0.000 0.206 82 K C 2.192 178.718 176.600 -0.123 0.000 1.050 82 K CA 1.338 57.544 56.287 -0.135 0.000 0.935 82 K CB -0.253 32.193 32.500 -0.089 0.000 0.715 82 K HN 0.281 nan 8.250 nan 0.000 0.439 83 M N 0.896 120.415 119.600 -0.134 0.000 2.159 83 M HA -0.094 4.374 4.480 -0.020 0.000 0.263 83 M C 2.293 178.550 176.300 -0.071 0.000 1.063 83 M CA 1.485 56.762 55.300 -0.039 0.000 1.110 83 M CB -0.828 31.797 32.600 0.043 0.000 1.374 83 M HN 0.246 nan 8.290 nan 0.000 0.411 84 I N -1.851 118.514 120.570 -0.341 0.000 3.444 84 I HA -0.116 4.042 4.170 -0.020 0.000 0.287 84 I C 1.687 177.729 176.117 -0.125 0.000 1.302 84 I CA 0.476 61.499 61.300 -0.463 0.000 1.368 84 I CB -0.529 37.089 38.000 -0.638 0.000 1.048 84 I HN 0.114 nan 8.210 nan 0.000 0.487 85 Q N 1.614 121.394 119.800 -0.033 0.000 2.234 85 Q HA -0.174 4.155 4.340 -0.020 0.000 0.206 85 Q C 1.188 177.191 176.000 0.006 0.000 0.980 85 Q CA 1.427 57.273 55.803 0.072 0.000 0.869 85 Q CB -0.443 28.311 28.738 0.027 0.000 0.912 85 Q HN 0.653 nan 8.270 nan 0.000 0.436 86 D N -0.050 120.345 120.400 -0.008 0.000 2.355 86 D HA 0.005 4.634 4.640 -0.020 0.000 0.218 86 D C 0.297 176.601 176.300 0.006 0.000 1.004 86 D CA 0.033 54.055 54.000 0.037 0.000 0.880 86 D CB 0.325 41.207 40.800 0.136 0.000 0.911 86 D HN -0.019 nan 8.370 nan 0.000 0.528 87 V N 1.357 121.166 119.914 -0.175 0.000 2.788 87 V HA 0.139 4.248 4.120 -0.020 0.000 0.307 87 V C 0.869 176.890 176.094 -0.122 0.000 1.069 87 V CA 0.250 62.421 62.300 -0.215 0.000 1.173 87 V CB 1.000 32.573 31.823 -0.417 0.000 0.925 87 V HN 0.240 nan 8.190 nan 0.000 0.492 88 S N 4.182 119.848 115.700 -0.056 0.000 2.705 88 S HA 0.569 5.027 4.470 -0.020 0.000 0.280 88 S C -2.497 172.089 174.600 -0.023 0.000 1.174 88 S CA -1.276 56.896 58.200 -0.045 0.000 0.823 88 S CB 1.881 65.077 63.200 -0.007 0.000 1.162 88 S HN 0.356 nan 8.310 nan 0.000 0.487 89 P HA 0.079 nan 4.420 nan 0.000 0.223 89 P C 1.285 178.608 177.300 0.038 0.000 1.144 89 P CA 1.614 64.721 63.100 0.011 0.000 0.783 89 P CB -0.263 31.445 31.700 0.014 0.000 0.771 90 A N -0.400 122.446 122.820 0.045 0.000 2.121 90 A HA -0.175 4.134 4.320 -0.020 0.000 0.218 90 A C 1.603 179.247 177.584 0.101 0.000 1.154 90 A CA 1.664 53.741 52.037 0.066 0.000 0.679 90 A CB -1.246 17.791 19.000 0.062 0.000 0.795 90 A HN 0.141 nan 8.150 nan 0.000 0.458 91 D N -0.847 119.615 120.400 0.103 0.000 2.347 91 D HA 0.100 4.728 4.640 -0.020 0.000 0.215 91 D C 0.233 176.631 176.300 0.163 0.000 0.976 91 D CA 0.209 54.299 54.000 0.149 0.000 0.884 91 D CB 0.065 40.942 40.800 0.128 0.000 0.915 91 D HN 0.199 nan 8.370 nan 0.000 0.526 92 V N 1.586 121.575 119.914 0.126 0.000 2.572 92 V HA -0.044 4.064 4.120 -0.020 0.000 0.291 92 V C 0.314 176.567 176.094 0.264 0.000 1.039 92 V CA -0.316 62.065 62.300 0.135 0.000 1.055 92 V CB -0.018 31.853 31.823 0.081 0.000 0.969 92 V HN 0.155 nan 8.190 nan 0.000 0.482 93 Y N 5.087 125.439 120.300 0.086 0.000 2.457 93 Y HA 0.128 4.665 4.550 -0.022 0.000 0.341 93 Y C -1.540 174.409 175.900 0.083 0.000 1.240 93 Y CA -2.022 56.134 58.100 0.094 0.000 1.437 93 Y CB 0.802 39.338 38.460 0.126 0.000 1.328 93 Y HN 0.472 nan 8.280 nan 0.000 0.588 94 P HA -0.011 nan 4.420 nan 0.000 0.265 94 P C 0.573 177.945 177.300 0.120 0.000 1.193 94 P CA 1.366 64.518 63.100 0.086 0.000 0.765 94 P CB 0.517 32.223 31.700 0.010 0.000 0.823 95 G N 2.692 111.547 108.800 0.093 0.000 2.284 95 G HA2 -0.314 3.634 3.960 -0.020 0.000 0.247 95 G HA3 -0.314 3.634 3.960 -0.020 0.000 0.247 95 G C 1.041 176.022 174.900 0.136 0.000 1.012 95 G CA 0.208 45.371 45.100 0.105 0.000 0.618 95 G HN 0.447 nan 8.290 nan 0.000 0.521 96 I N 0.472 121.142 120.570 0.167 0.000 2.179 96 I HA -0.060 4.098 4.170 -0.020 0.000 0.242 96 I C 2.719 178.845 176.117 0.014 0.000 1.088 96 I CA 1.888 63.282 61.300 0.156 0.000 1.357 96 I CB -1.127 36.984 38.000 0.184 0.000 1.051 96 I HN 0.349 nan 8.210 nan 0.000 0.409 97 L N 0.912 122.122 121.223 -0.022 0.000 2.046 97 L HA -0.221 4.108 4.340 -0.020 0.000 0.208 97 L C 2.524 179.294 176.870 -0.166 0.000 1.077 97 L CA 1.849 56.607 54.840 -0.137 0.000 0.747 97 L CB -0.913 41.103 42.059 -0.072 0.000 0.896 97 L HN 0.177 nan 8.230 nan 0.000 0.432 98 Q N -0.797 118.967 119.800 -0.059 0.000 2.124 98 Q HA -0.196 4.132 4.340 -0.020 0.000 0.202 98 Q C 2.090 178.072 176.000 -0.030 0.000 0.977 98 Q CA 1.980 57.760 55.803 -0.039 0.000 0.850 98 Q CB -0.572 28.169 28.738 0.005 0.000 0.901 98 Q HN 0.518 nan 8.270 nan 0.000 0.429 99 L N -0.410 120.822 121.223 0.014 0.000 2.017 99 L HA -0.117 4.212 4.340 -0.020 0.000 0.208 99 L C 1.936 178.802 176.870 -0.006 0.000 1.073 99 L CA 1.706 56.583 54.840 0.062 0.000 0.745 99 L CB -0.618 41.543 42.059 0.170 0.000 0.894 99 L HN 0.359 nan 8.230 nan 0.000 0.432 100 L N -0.644 120.492 121.223 -0.146 0.000 2.042 100 L HA -0.261 4.067 4.340 -0.020 0.000 0.210 100 L C 2.602 179.287 176.870 -0.310 0.000 1.076 100 L CA 1.682 56.330 54.840 -0.321 0.000 0.749 100 L CB -0.681 40.993 42.059 -0.642 0.000 0.893 100 L HN 0.243 nan 8.230 nan 0.000 0.432 101 K N -0.152 120.036 120.400 -0.354 0.000 2.063 101 K HA -0.187 4.122 4.320 -0.020 0.000 0.208 101 K C 1.751 178.343 176.600 -0.015 0.000 1.048 101 K CA 1.685 57.896 56.287 -0.127 0.000 0.928 101 K CB -0.208 32.242 32.500 -0.084 0.000 0.713 101 K HN 0.273 nan 8.250 nan 0.000 0.442 102 D N 0.784 121.173 120.400 -0.019 0.000 2.149 102 D HA -0.088 4.541 4.640 -0.020 0.000 0.201 102 D C 1.937 178.247 176.300 0.017 0.000 0.972 102 D CA 0.872 54.879 54.000 0.012 0.000 0.835 102 D CB -0.111 40.706 40.800 0.028 0.000 0.966 102 D HN 0.111 nan 8.370 nan 0.000 0.476 103 L N 0.339 121.577 121.223 0.025 0.000 2.056 103 L HA -0.098 4.230 4.340 -0.020 0.000 0.207 103 L C 2.631 179.510 176.870 0.014 0.000 1.078 103 L CA 0.947 55.807 54.840 0.033 0.000 0.749 103 L CB -0.287 41.817 42.059 0.075 0.000 0.901 103 L HN -0.039 nan 8.230 nan 0.000 0.433 104 R N 0.426 120.945 120.500 0.031 0.000 2.073 104 R HA -0.182 4.147 4.340 -0.020 0.000 0.234 104 R C 2.561 178.879 176.300 0.031 0.000 1.134 104 R CA 1.902 58.033 56.100 0.052 0.000 0.952 104 R CB -0.244 30.142 30.300 0.144 0.000 0.850 104 R HN 0.432 nan 8.270 nan 0.000 0.433 105 S N 0.034 115.753 115.700 0.032 0.000 2.442 105 S HA -0.045 4.413 4.470 -0.020 0.000 0.236 105 S C 1.235 175.832 174.600 -0.006 0.000 1.007 105 S CA 1.001 59.212 58.200 0.017 0.000 0.965 105 S CB -0.184 63.029 63.200 0.022 0.000 0.773 105 S HN 0.400 nan 8.310 nan 0.000 0.504 106 N N 1.401 120.089 118.700 -0.020 0.000 2.314 106 N HA 0.111 4.839 4.740 -0.020 0.000 0.200 106 N C -0.528 174.943 175.510 -0.065 0.000 1.135 106 N CA 0.097 53.117 53.050 -0.050 0.000 0.835 106 N CB 0.129 38.572 38.487 -0.072 0.000 0.989 106 N HN 0.299 nan 8.380 nan 0.000 0.478 107 K N 0.389 120.765 120.400 -0.041 0.000 3.071 107 K HA -0.179 4.129 4.320 -0.020 0.000 0.265 107 K C -0.316 176.248 176.600 -0.060 0.000 1.060 107 K CA 0.618 56.880 56.287 -0.041 0.000 0.767 107 K CB -2.074 30.402 32.500 -0.041 0.000 1.241 107 K HN 0.380 nan 8.250 nan 0.000 0.486 108 I N 1.938 122.471 120.570 -0.061 0.000 2.331 108 I HA 0.094 4.252 4.170 -0.020 0.000 0.292 108 I C 0.943 177.056 176.117 -0.007 0.000 0.998 108 I CA -0.733 60.529 61.300 -0.064 0.000 1.267 108 I CB 0.915 38.864 38.000 -0.084 0.000 1.386 108 I HN -0.176 nan 8.210 nan 0.000 0.476 109 K N 6.891 127.294 120.400 0.005 0.000 2.355 109 K HA 0.439 4.747 4.320 -0.020 0.000 0.270 109 K C -0.488 176.137 176.600 0.043 0.000 1.003 109 K CA -0.018 56.282 56.287 0.023 0.000 0.957 109 K CB 0.997 33.518 32.500 0.035 0.000 0.939 109 K HN 0.499 nan 8.250 nan 0.000 0.482 110 I N 1.417 121.993 120.570 0.010 0.000 2.447 110 I HA 0.332 4.491 4.170 -0.020 0.000 0.287 110 I C -0.508 175.618 176.117 0.016 0.000 1.023 110 I CA -0.671 60.607 61.300 -0.037 0.000 1.083 110 I CB 1.960 39.772 38.000 -0.313 0.000 1.245 110 I HN 0.561 nan 8.210 nan 0.000 0.434 111 A N 6.079 129.020 122.820 0.201 0.000 2.413 111 A HA 0.833 5.141 4.320 -0.020 0.000 0.307 111 A C -1.504 176.386 177.584 0.511 0.000 1.087 111 A CA -0.562 51.675 52.037 0.334 0.000 0.750 111 A CB 1.745 20.871 19.000 0.210 0.000 1.296 111 A HN 0.580 nan 8.150 nan 0.000 0.423 112 L N 1.577 123.072 121.223 0.452 0.000 2.275 112 L HA 0.691 5.019 4.340 -0.020 0.000 0.288 112 L C 0.387 177.301 176.870 0.075 0.000 1.046 112 L CA 0.282 55.283 54.840 0.269 0.000 0.805 112 L CB 1.463 43.514 42.059 -0.014 0.000 1.193 112 L HN 0.854 nan 8.230 nan 0.000 0.426 113 A N 3.547 126.358 122.820 -0.015 0.000 3.204 113 A HA 0.599 4.907 4.320 -0.020 0.000 0.327 113 A C -0.317 177.096 177.584 -0.285 0.000 0.998 113 A CA -0.285 51.570 52.037 -0.303 0.000 0.891 113 A CB 0.219 18.754 19.000 -0.776 0.000 1.061 113 A HN 0.575 nan 8.150 nan 0.000 0.478 114 S N 0.122 115.742 115.700 -0.133 0.000 2.503 114 S HA 0.606 5.064 4.470 -0.020 0.000 0.301 114 S C 1.082 175.648 174.600 -0.056 0.000 1.087 114 S CA 0.208 58.368 58.200 -0.066 0.000 1.042 114 S CB 1.547 64.736 63.200 -0.019 0.000 1.043 114 S HN 1.209 nan 8.310 nan 0.000 0.489 115 A N 2.953 125.757 122.820 -0.027 0.000 2.209 115 A HA 0.186 4.494 4.320 -0.020 0.000 0.212 115 A C 1.253 178.842 177.584 0.008 0.000 1.158 115 A CA 0.579 52.610 52.037 -0.011 0.000 0.742 115 A CB -0.632 18.369 19.000 0.002 0.000 0.790 115 A HN 0.849 nan 8.150 nan 0.000 0.472 116 S N 0.128 115.841 115.700 0.022 0.000 2.515 116 S HA 0.076 4.534 4.470 -0.020 0.000 0.285 116 S C 0.976 175.599 174.600 0.038 0.000 1.265 116 S CA -0.166 58.065 58.200 0.052 0.000 1.079 116 S CB 0.189 63.431 63.200 0.069 0.000 0.877 116 S HN 0.492 nan 8.310 nan 0.000 0.493 117 K N 3.711 124.141 120.400 0.049 0.000 2.504 117 K HA 0.054 4.362 4.320 -0.020 0.000 0.195 117 K C 0.531 177.159 176.600 0.045 0.000 1.036 117 K CA 0.471 56.780 56.287 0.036 0.000 0.984 117 K CB -0.010 32.508 32.500 0.030 0.000 0.788 117 K HN 0.561 nan 8.250 nan 0.000 0.488 118 N N 0.134 118.882 118.700 0.081 0.000 2.275 118 N HA 0.032 4.760 4.740 -0.020 0.000 0.236 118 N C 1.191 176.755 175.510 0.090 0.000 1.154 118 N CA 0.062 53.170 53.050 0.096 0.000 0.866 118 N CB 1.220 39.789 38.487 0.137 0.000 1.093 118 N HN 0.179 nan 8.380 nan 0.000 0.515 119 G N 2.684 111.501 108.800 0.030 0.000 2.459 119 G HA2 -0.183 3.765 3.960 -0.020 0.000 0.217 119 G HA3 -0.183 3.765 3.960 -0.020 0.000 0.217 119 G C -0.744 174.108 174.900 -0.080 0.000 1.183 119 G CA 0.786 45.863 45.100 -0.038 0.000 0.776 119 G HN 0.268 nan 8.290 nan 0.000 0.552 120 P HA -0.084 nan 4.420 nan 0.000 0.216 120 P C 1.610 178.881 177.300 -0.047 0.000 1.153 120 P CA 0.612 63.668 63.100 -0.074 0.000 0.848 120 P CB -0.138 31.543 31.700 -0.031 0.000 0.787 121 F N 0.236 120.121 119.950 -0.108 0.000 2.095 121 F HA -0.188 4.335 4.527 -0.006 0.000 0.298 121 F C 1.918 177.637 175.800 -0.136 0.000 1.104 121 F CA 1.557 59.490 58.000 -0.113 0.000 1.232 121 F CB -0.924 38.010 39.000 -0.109 0.000 0.987 121 F HN -0.252 nan 8.300 nan 0.000 0.475 122 L N -0.232 120.905 121.223 -0.143 0.000 2.056 122 L HA -0.217 4.111 4.340 -0.020 0.000 0.207 122 L C 2.485 179.184 176.870 -0.285 0.000 1.078 122 L CA 1.027 55.715 54.840 -0.255 0.000 0.749 122 L CB -0.711 41.285 42.059 -0.104 0.000 0.901 122 L HN 0.231 nan 8.230 nan 0.000 0.433 123 L N -0.439 120.630 121.223 -0.256 0.000 2.083 123 L HA -0.237 4.091 4.340 -0.020 0.000 0.209 123 L C 2.559 179.299 176.870 -0.216 0.000 1.083 123 L CA 1.313 55.997 54.840 -0.260 0.000 0.752 123 L CB -0.456 41.375 42.059 -0.380 0.000 0.899 123 L HN 0.334 nan 8.230 nan 0.000 0.433 124 E N 0.031 120.081 120.200 -0.250 0.000 2.077 124 E HA -0.207 4.131 4.350 -0.020 0.000 0.193 124 E C 2.409 178.835 176.600 -0.289 0.000 0.989 124 E CA 0.863 57.122 56.400 -0.235 0.000 0.800 124 E CB 0.165 29.726 29.700 -0.232 0.000 0.746 124 E HN 0.248 nan 8.360 nan 0.000 0.452 125 R N -0.184 120.038 120.500 -0.463 0.000 2.120 125 R HA -0.083 4.245 4.340 -0.020 0.000 0.234 125 R C 2.029 178.189 176.300 -0.233 0.000 1.123 125 R CA 1.190 57.037 56.100 -0.421 0.000 0.975 125 R CB -0.271 29.685 30.300 -0.575 0.000 0.866 125 R HN 0.387 nan 8.270 nan 0.000 0.446 126 M N 0.126 119.611 119.600 -0.192 0.000 2.561 126 M HA 0.024 4.492 4.480 -0.020 0.000 0.238 126 M C 0.029 176.304 176.300 -0.041 0.000 1.131 126 M CA 0.042 55.284 55.300 -0.097 0.000 1.046 126 M CB -0.159 32.392 32.600 -0.082 0.000 1.532 126 M HN 0.045 nan 8.290 nan 0.000 0.497 127 N N 0.553 119.218 118.700 -0.058 0.000 2.747 127 N HA -0.176 4.552 4.740 -0.020 0.000 0.249 127 N C -0.106 175.448 175.510 0.073 0.000 1.107 127 N CA 0.570 53.615 53.050 -0.009 0.000 0.707 127 N CB -1.289 37.200 38.487 0.004 0.000 1.054 127 N HN 0.466 nan 8.380 nan 0.000 0.555 128 L N -1.655 119.616 121.223 0.080 0.000 2.664 128 L HA 0.159 4.487 4.340 -0.020 0.000 0.233 128 L C 1.735 178.768 176.870 0.272 0.000 1.113 128 L CA 0.504 55.499 54.840 0.258 0.000 0.896 128 L CB -0.064 42.133 42.059 0.231 0.000 1.163 128 L HN 0.146 nan 8.230 nan 0.000 0.497 129 T N 0.447 115.045 114.554 0.074 0.000 2.737 129 T HA -0.171 4.167 4.350 -0.020 0.000 0.269 129 T C 1.912 176.658 174.700 0.077 0.000 1.040 129 T CA 1.673 63.806 62.100 0.056 0.000 1.142 129 T CB -0.341 68.506 68.868 -0.034 0.000 0.861 129 T HN 0.559 nan 8.240 nan 0.000 0.456 130 G N -0.457 108.297 108.800 -0.077 0.000 2.498 130 G HA2 -0.152 3.796 3.960 -0.020 0.000 0.219 130 G HA3 -0.152 3.796 3.960 -0.020 0.000 0.219 130 G C 1.003 175.718 174.900 -0.308 0.000 1.119 130 G CA 0.267 45.231 45.100 -0.227 0.000 0.766 130 G HN 0.566 nan 8.290 nan 0.000 0.552 131 Y N -1.127 119.206 120.300 0.055 0.000 2.517 131 Y HA 0.346 4.907 4.550 0.018 0.000 0.281 131 Y C 0.512 176.299 175.900 -0.187 0.000 1.125 131 Y CA -0.664 57.391 58.100 -0.076 0.000 1.283 131 Y CB 0.165 38.527 38.460 -0.163 0.000 1.042 131 Y HN -0.006 nan 8.280 nan 0.000 0.547 132 F N 1.281 121.259 119.950 0.047 0.000 2.420 132 F HA 0.123 4.559 4.527 -0.150 0.000 0.352 132 F C 1.056 176.869 175.800 0.022 0.000 1.108 132 F CA -0.669 57.348 58.000 0.029 0.000 1.162 132 F CB 0.762 39.761 39.000 -0.000 0.000 1.118 132 F HN 0.054 nan 8.300 nan 0.000 0.510 133 D N 2.151 122.618 120.400 0.112 0.000 2.249 133 D HA 0.188 4.816 4.640 -0.020 0.000 0.205 133 D C 0.443 176.815 176.300 0.120 0.000 0.962 133 D CA 0.711 54.765 54.000 0.090 0.000 0.860 133 D CB 0.473 41.305 40.800 0.053 0.000 0.955 133 D HN 0.447 nan 8.370 nan 0.000 0.505 134 A N 0.091 123.019 122.820 0.180 0.000 2.612 134 A HA 0.631 4.940 4.320 -0.020 0.000 0.293 134 A C -1.600 176.098 177.584 0.189 0.000 1.075 134 A CA -0.614 51.514 52.037 0.152 0.000 0.680 134 A CB 1.219 20.287 19.000 0.114 0.000 1.279 134 A HN 0.005 nan 8.150 nan 0.000 0.411 135 I N 1.429 122.057 120.570 0.097 0.000 2.410 135 I HA 0.516 4.674 4.170 -0.020 0.000 0.286 135 I C 0.618 176.749 176.117 0.024 0.000 1.009 135 I CA -0.580 60.745 61.300 0.043 0.000 1.111 135 I CB 1.891 39.871 38.000 -0.033 0.000 1.262 135 I HN 0.811 nan 8.210 nan 0.000 0.443 136 A N 4.429 127.256 122.820 0.011 0.000 2.491 136 A HA 0.097 4.405 4.320 -0.020 0.000 0.261 136 A C -0.056 177.514 177.584 -0.024 0.000 1.101 136 A CA -0.072 51.958 52.037 -0.012 0.000 0.772 136 A CB -0.003 18.965 19.000 -0.053 0.000 1.043 136 A HN 0.697 nan 8.150 nan 0.000 0.501 137 D N 4.207 124.600 120.400 -0.011 0.000 2.338 137 D HA 0.193 4.822 4.640 -0.020 0.000 0.255 137 D C -1.274 175.016 176.300 -0.017 0.000 1.237 137 D CA -1.828 52.166 54.000 -0.011 0.000 0.883 137 D CB 1.090 41.890 40.800 -0.001 0.000 1.087 137 D HN 0.257 nan 8.370 nan 0.000 0.485 138 P HA -0.054 nan 4.420 nan 0.000 0.226 138 P C 0.888 178.183 177.300 -0.008 0.000 1.153 138 P CA 0.449 63.537 63.100 -0.021 0.000 0.777 138 P CB 0.178 31.866 31.700 -0.020 0.000 0.794 139 A N 0.436 123.254 122.820 -0.004 0.000 2.121 139 A HA -0.111 4.197 4.320 -0.020 0.000 0.218 139 A C 1.893 179.479 177.584 0.004 0.000 1.154 139 A CA 1.180 53.218 52.037 0.002 0.000 0.679 139 A CB -0.618 18.384 19.000 0.002 0.000 0.795 139 A HN 0.059 nan 8.150 nan 0.000 0.458 140 E N -0.265 119.936 120.200 0.003 0.000 2.474 140 E HA 0.100 4.439 4.350 -0.020 0.000 0.195 140 E C 0.422 177.027 176.600 0.008 0.000 1.039 140 E CA 0.314 56.718 56.400 0.007 0.000 0.881 140 E CB 0.166 29.872 29.700 0.011 0.000 0.970 140 E HN 0.496 nan 8.360 nan 0.000 0.486 141 V N -1.539 118.376 119.914 0.002 0.000 2.439 141 V HA 0.610 4.718 4.120 -0.020 0.000 0.282 141 V C 1.165 177.264 176.094 0.008 0.000 1.039 141 V CA -0.067 62.234 62.300 0.003 0.000 0.913 141 V CB 1.578 33.395 31.823 -0.009 0.000 0.983 141 V HN -0.010 nan 8.190 nan 0.000 0.460 142 A N 3.863 126.691 122.820 0.013 0.000 1.929 142 A HA 0.607 4.915 4.320 -0.020 0.000 0.216 142 A C 1.340 178.933 177.584 0.015 0.000 1.176 142 A CA 1.204 53.250 52.037 0.015 0.000 0.628 142 A CB -0.299 18.712 19.000 0.017 0.000 0.816 142 A HN 1.938 nan 8.150 nan 0.000 0.444 143 A N -0.113 122.717 122.820 0.016 0.000 2.374 143 A HA 0.605 4.913 4.320 -0.020 0.000 0.305 143 A C 0.180 177.776 177.584 0.020 0.000 1.053 143 A CA 0.094 52.143 52.037 0.019 0.000 0.726 143 A CB 0.897 19.911 19.000 0.023 0.000 1.229 143 A HN 0.835 nan 8.150 nan 0.000 0.431 144 S N 1.988 117.701 115.700 0.021 0.000 2.614 144 S HA 0.424 4.883 4.470 -0.020 0.000 0.265 144 S C 0.028 174.652 174.600 0.041 0.000 1.303 144 S CA -0.476 57.738 58.200 0.024 0.000 1.000 144 S CB 0.232 63.445 63.200 0.022 0.000 0.935 144 S HN 0.625 nan 8.310 nan 0.000 0.551 145 K N 2.058 122.491 120.400 0.056 0.000 2.524 145 K HA 0.076 4.384 4.320 -0.020 0.000 0.279 145 K C -1.417 175.219 176.600 0.061 0.000 0.993 145 K CA -0.681 55.659 56.287 0.088 0.000 1.030 145 K CB 0.070 32.644 32.500 0.123 0.000 0.891 145 K HN 0.558 nan 8.250 nan 0.000 0.488 146 P HA -0.036 nan 4.420 nan 0.000 0.245 146 P C -0.275 177.065 177.300 0.065 0.000 1.212 146 P CA 0.238 63.375 63.100 0.063 0.000 0.774 146 P CB 0.277 32.001 31.700 0.039 0.000 0.999 147 A N 2.776 125.632 122.820 0.060 0.000 2.531 147 A HA 0.169 4.478 4.320 -0.020 0.000 0.236 147 A C -1.043 176.596 177.584 0.092 0.000 1.062 147 A CA -0.721 51.351 52.037 0.058 0.000 0.760 147 A CB -0.355 18.671 19.000 0.044 0.000 0.995 147 A HN 0.096 nan 8.150 nan 0.000 0.501 148 P HA -0.019 nan 4.420 nan 0.000 0.241 148 P C 0.094 177.466 177.300 0.121 0.000 1.191 148 P CA 0.539 63.718 63.100 0.131 0.000 0.771 148 P CB 0.135 31.882 31.700 0.078 0.000 0.929 149 D N 0.739 121.178 120.400 0.065 0.000 2.157 149 D HA -0.215 4.413 4.640 -0.020 0.000 0.191 149 D C 1.808 178.105 176.300 -0.004 0.000 1.004 149 D CA 1.117 55.134 54.000 0.027 0.000 0.854 149 D CB -1.027 39.784 40.800 0.019 0.000 0.936 149 D HN 0.182 nan 8.370 nan 0.000 0.446 150 I N -0.682 119.867 120.570 -0.035 0.000 2.315 150 I HA -0.180 3.978 4.170 -0.020 0.000 0.248 150 I C 1.774 177.749 176.117 -0.237 0.000 1.117 150 I CA 1.074 62.280 61.300 -0.157 0.000 1.404 150 I CB -0.097 37.757 38.000 -0.243 0.000 1.071 150 I HN -0.098 nan 8.210 nan 0.000 0.419 151 F N 0.188 120.130 119.950 -0.013 0.000 2.206 151 F HA -0.106 4.405 4.527 -0.026 0.000 0.298 151 F C 2.269 178.026 175.800 -0.071 0.000 1.090 151 F CA 1.372 59.358 58.000 -0.022 0.000 1.323 151 F CB -0.462 38.528 39.000 -0.017 0.000 1.028 151 F HN -0.010 nan 8.300 nan 0.000 0.492 152 I N -0.206 120.382 120.570 0.030 0.000 2.179 152 I HA -0.309 3.849 4.170 -0.020 0.000 0.242 152 I C 2.663 178.596 176.117 -0.306 0.000 1.088 152 I CA 1.184 62.369 61.300 -0.191 0.000 1.357 152 I CB -0.758 37.141 38.000 -0.168 0.000 1.051 152 I HN 0.100 nan 8.210 nan 0.000 0.409 153 A N 0.813 123.556 122.820 -0.127 0.000 1.902 153 A HA -0.180 4.128 4.320 -0.020 0.000 0.217 153 A C 2.552 180.135 177.584 -0.003 0.000 1.181 153 A CA 1.946 53.957 52.037 -0.044 0.000 0.623 153 A CB -0.861 18.128 19.000 -0.019 0.000 0.818 153 A HN 0.435 nan 8.150 nan 0.000 0.443 154 A N -0.099 122.710 122.820 -0.019 0.000 1.877 154 A HA 0.139 4.447 4.320 -0.020 0.000 0.216 154 A C 2.551 180.181 177.584 0.077 0.000 1.186 154 A CA 2.296 54.353 52.037 0.032 0.000 0.620 154 A CB -1.169 17.840 19.000 0.014 0.000 0.822 154 A HN 1.103 nan 8.150 nan 0.000 0.443 155 A N -0.684 122.173 122.820 0.062 0.000 1.883 155 A HA -0.235 4.073 4.320 -0.020 0.000 0.217 155 A C 1.955 179.642 177.584 0.171 0.000 1.186 155 A CA 1.804 53.897 52.037 0.094 0.000 0.624 155 A CB -1.186 17.848 19.000 0.057 0.000 0.822 155 A HN 0.773 nan 8.150 nan 0.000 0.444 156 H N -0.922 118.186 119.070 0.064 0.000 2.387 156 H HA -0.042 4.503 4.556 -0.019 0.000 0.299 156 H C 2.396 177.751 175.328 0.045 0.000 1.099 156 H CA 0.621 56.699 56.048 0.050 0.000 1.315 156 H CB 0.004 29.793 29.762 0.045 0.000 1.380 156 H HN 0.576 nan 8.280 nan 0.000 0.513 157 A N 0.963 123.888 122.820 0.175 0.000 2.121 157 A HA -0.083 4.225 4.320 -0.020 0.000 0.218 157 A C 2.179 179.819 177.584 0.095 0.000 1.154 157 A CA 1.440 53.544 52.037 0.113 0.000 0.679 157 A CB -0.372 18.683 19.000 0.091 0.000 0.795 157 A HN 0.347 nan 8.150 nan 0.000 0.458 158 V N -4.658 115.318 119.914 0.103 0.000 3.376 158 V HA 0.576 4.684 4.120 -0.020 0.000 0.313 158 V C 1.070 177.207 176.094 0.072 0.000 1.393 158 V CA 0.472 62.821 62.300 0.082 0.000 1.125 158 V CB -0.742 31.131 31.823 0.082 0.000 1.037 158 V HN 1.378 nan 8.190 nan 0.000 0.440 159 G N 0.566 109.417 108.800 0.084 0.000 2.137 159 G HA2 -0.132 3.817 3.960 -0.020 0.000 0.237 159 G HA3 -0.132 3.817 3.960 -0.020 0.000 0.237 159 G C 0.036 174.979 174.900 0.071 0.000 1.002 159 G CA 0.531 45.668 45.100 0.061 0.000 0.702 159 G HN 1.888 nan 8.290 nan 0.000 0.515 160 V N -3.044 116.939 119.914 0.115 0.000 2.864 160 V HA 0.984 5.092 4.120 -0.020 0.000 0.314 160 V C 0.439 176.652 176.094 0.197 0.000 1.073 160 V CA -0.554 61.818 62.300 0.120 0.000 0.956 160 V CB 1.814 33.692 31.823 0.093 0.000 1.023 160 V HN 1.781 nan 8.190 nan 0.000 0.435 161 A N 3.617 126.539 122.820 0.170 0.000 2.371 161 A HA 0.716 5.024 4.320 -0.020 0.000 0.257 161 A C -1.367 176.310 177.584 0.155 0.000 1.089 161 A CA -1.350 50.809 52.037 0.203 0.000 0.794 161 A CB 0.261 19.354 19.000 0.156 0.000 1.029 161 A HN 0.811 nan 8.150 nan 0.000 0.488 162 P HA -0.205 nan 4.420 nan 0.000 0.217 162 P C 1.629 179.003 177.300 0.124 0.000 1.148 162 P CA 2.112 65.267 63.100 0.092 0.000 0.828 162 P CB -0.072 31.656 31.700 0.046 0.000 0.783 163 S N -0.512 115.267 115.700 0.132 0.000 2.465 163 S HA -0.174 4.284 4.470 -0.020 0.000 0.241 163 S C 1.537 176.317 174.600 0.301 0.000 1.000 163 S CA 1.060 59.359 58.200 0.165 0.000 0.964 163 S CB -1.094 62.177 63.200 0.117 0.000 0.763 163 S HN 0.309 nan 8.310 nan 0.000 0.512 164 E N 0.805 121.157 120.200 0.254 0.000 2.479 164 E HA 0.219 4.557 4.350 -0.020 0.000 0.193 164 E C -0.243 176.439 176.600 0.136 0.000 1.049 164 E CA -0.130 56.418 56.400 0.246 0.000 0.870 164 E CB 0.409 30.186 29.700 0.128 0.000 0.944 164 E HN 0.419 nan 8.360 nan 0.000 0.492 165 S N 0.421 116.232 115.700 0.185 0.000 2.568 165 S HA 0.485 4.943 4.470 -0.020 0.000 0.302 165 S C -0.174 174.461 174.600 0.059 0.000 1.082 165 S CA -0.674 57.561 58.200 0.058 0.000 1.009 165 S CB 1.734 64.975 63.200 0.069 0.000 1.069 165 S HN 0.045 nan 8.310 nan 0.000 0.500 166 I N 1.531 122.000 120.570 -0.169 0.000 2.437 166 I HA 0.538 4.696 4.170 -0.020 0.000 0.298 166 I C 0.627 176.604 176.117 -0.233 0.000 0.984 166 I CA -0.425 60.734 61.300 -0.234 0.000 1.214 166 I CB 1.566 39.227 38.000 -0.565 0.000 1.365 166 I HN 0.708 nan 8.210 nan 0.000 0.469 167 G N 6.622 115.284 108.800 -0.230 0.000 2.416 167 G HA2 0.686 4.634 3.960 -0.020 0.000 0.324 167 G HA3 0.686 4.634 3.960 -0.020 0.000 0.324 167 G C -0.974 173.762 174.900 -0.273 0.000 1.194 167 G CA -0.529 44.417 45.100 -0.257 0.000 0.922 167 G HN 0.415 nan 8.290 nan 0.000 0.467 168 L N 2.067 123.131 121.223 -0.265 0.000 2.296 168 L HA 0.658 4.987 4.340 -0.020 0.000 0.286 168 L C -0.304 176.584 176.870 0.030 0.000 1.023 168 L CA -0.729 53.972 54.840 -0.232 0.000 0.812 168 L CB 1.695 43.371 42.059 -0.638 0.000 1.223 168 L HN 0.333 nan 8.230 nan 0.000 0.421 169 E N 2.027 122.297 120.200 0.117 0.000 2.392 169 E HA 0.143 4.481 4.350 -0.020 0.000 0.279 169 E C -1.022 175.681 176.600 0.172 0.000 0.964 169 E CA -0.295 56.201 56.400 0.160 0.000 0.777 169 E CB 2.803 32.567 29.700 0.106 0.000 1.249 169 E HN 0.718 nan 8.360 nan 0.000 0.449 170 D N -0.612 119.885 120.400 0.163 0.000 2.431 170 D HA 0.020 4.648 4.640 -0.020 0.000 0.213 170 D C 0.004 176.361 176.300 0.095 0.000 1.130 170 D CA -0.085 53.996 54.000 0.135 0.000 0.834 170 D CB 0.389 41.285 40.800 0.161 0.000 0.985 170 D HN 0.169 nan 8.370 nan 0.000 0.504 171 S N -0.802 114.952 115.700 0.089 0.000 2.542 171 S HA 0.223 4.682 4.470 -0.020 0.000 0.293 171 S C 0.897 175.526 174.600 0.050 0.000 1.089 171 S CA -0.649 57.590 58.200 0.067 0.000 0.961 171 S CB 2.982 66.227 63.200 0.075 0.000 1.062 171 S HN -0.099 nan 8.310 nan 0.000 0.483 172 Q N 1.749 121.569 119.800 0.034 0.000 2.061 172 Q HA -0.145 4.183 4.340 -0.020 0.000 0.204 172 Q C 2.139 178.155 176.000 0.026 0.000 0.984 172 Q CA 2.277 58.093 55.803 0.022 0.000 0.846 172 Q CB -0.911 27.835 28.738 0.013 0.000 0.902 172 Q HN 0.988 nan 8.270 nan 0.000 0.421 173 A N 0.159 123.002 122.820 0.038 0.000 1.908 173 A HA -0.122 4.186 4.320 -0.020 0.000 0.218 173 A C 2.320 179.947 177.584 0.072 0.000 1.181 173 A CA 1.894 53.960 52.037 0.048 0.000 0.627 173 A CB -1.149 17.881 19.000 0.051 0.000 0.818 173 A HN 0.556 nan 8.150 nan 0.000 0.445 174 G N -0.218 108.639 108.800 0.095 0.000 2.408 174 G HA2 -0.111 3.837 3.960 -0.020 0.000 0.217 174 G HA3 -0.111 3.837 3.960 -0.020 0.000 0.217 174 G C 1.395 176.301 174.900 0.010 0.000 1.150 174 G CA 0.983 46.172 45.100 0.148 0.000 0.776 174 G HN 0.361 nan 8.290 nan 0.000 0.542 175 I N 0.818 121.378 120.570 -0.017 0.000 2.226 175 I HA -0.171 3.987 4.170 -0.020 0.000 0.245 175 I C 2.704 178.769 176.117 -0.087 0.000 1.100 175 I CA 1.396 62.651 61.300 -0.075 0.000 1.374 175 I CB -0.935 37.045 38.000 -0.032 0.000 1.057 175 I HN 0.243 nan 8.210 nan 0.000 0.413 176 Q N 1.219 120.997 119.800 -0.037 0.000 2.084 176 Q HA -0.098 4.230 4.340 -0.020 0.000 0.202 176 Q C 2.262 178.245 176.000 -0.028 0.000 0.978 176 Q CA 2.222 58.010 55.803 -0.026 0.000 0.844 176 Q CB -0.299 28.439 28.738 -0.001 0.000 0.898 176 Q HN 0.449 nan 8.270 nan 0.000 0.426 177 A N 0.271 123.093 122.820 0.003 0.000 1.883 177 A HA -0.176 4.133 4.320 -0.020 0.000 0.217 177 A C 2.127 179.659 177.584 -0.086 0.000 1.186 177 A CA 1.634 53.706 52.037 0.059 0.000 0.624 177 A CB -0.860 18.308 19.000 0.280 0.000 0.822 177 A HN 0.479 nan 8.150 nan 0.000 0.444 178 I N -0.403 119.928 120.570 -0.399 0.000 2.091 178 I HA -0.343 3.815 4.170 -0.020 0.000 0.239 178 I C 2.529 178.509 176.117 -0.230 0.000 1.061 178 I CA 1.996 62.959 61.300 -0.561 0.000 1.317 178 I CB -0.411 37.183 38.000 -0.676 0.000 1.031 178 I HN 0.293 nan 8.210 nan 0.000 0.401 179 K N 0.515 120.820 120.400 -0.159 0.000 2.020 179 K HA -0.232 4.077 4.320 -0.020 0.000 0.212 179 K C 1.656 178.223 176.600 -0.056 0.000 1.050 179 K CA 1.953 58.186 56.287 -0.091 0.000 0.929 179 K CB -0.285 32.174 32.500 -0.067 0.000 0.714 179 K HN 0.303 nan 8.250 nan 0.000 0.443 180 D N -0.143 120.234 120.400 -0.038 0.000 2.348 180 D HA -0.071 4.557 4.640 -0.020 0.000 0.216 180 D C 1.839 178.141 176.300 0.003 0.000 0.970 180 D CA 0.912 54.906 54.000 -0.010 0.000 0.889 180 D CB 0.036 40.839 40.800 0.005 0.000 0.912 180 D HN 0.211 nan 8.370 nan 0.000 0.524 181 S N -0.856 114.844 115.700 -0.000 0.000 2.461 181 S HA 0.130 4.589 4.470 -0.020 0.000 0.228 181 S C 1.838 176.446 174.600 0.013 0.000 1.005 181 S CA 1.060 59.271 58.200 0.019 0.000 0.942 181 S CB 0.268 63.500 63.200 0.055 0.000 0.776 181 S HN 0.274 nan 8.310 nan 0.000 0.514 182 G N 0.592 109.390 108.800 -0.004 0.000 2.194 182 G HA2 -0.065 3.883 3.960 -0.020 0.000 0.236 182 G HA3 -0.065 3.883 3.960 -0.020 0.000 0.236 182 G C 0.287 175.196 174.900 0.015 0.000 0.987 182 G CA 0.003 45.107 45.100 0.007 0.000 0.635 182 G HN 1.235 nan 8.290 nan 0.000 0.520 183 A N -0.227 122.592 122.820 -0.000 0.000 2.313 183 A HA 0.757 5.065 4.320 -0.020 0.000 0.261 183 A C 0.219 177.788 177.584 -0.024 0.000 1.090 183 A CA 0.108 52.154 52.037 0.017 0.000 0.807 183 A CB 0.785 19.773 19.000 -0.020 0.000 1.055 183 A HN 1.407 nan 8.150 nan 0.000 0.492 184 L N 2.632 123.874 121.223 0.032 0.000 2.260 184 L HA 0.455 4.784 4.340 -0.020 0.000 0.289 184 L C -2.174 174.648 176.870 -0.080 0.000 1.057 184 L CA -1.894 52.934 54.840 -0.019 0.000 0.811 184 L CB 0.936 43.027 42.059 0.054 0.000 1.184 184 L HN 0.384 nan 8.230 nan 0.000 0.429 185 P HA 0.273 nan 4.420 nan 0.000 0.280 185 P C -1.013 176.251 177.300 -0.059 0.000 1.244 185 P CA 0.065 63.093 63.100 -0.121 0.000 0.784 185 P CB 0.847 32.476 31.700 -0.119 0.000 0.913 186 I N 2.184 122.734 120.570 -0.033 0.000 2.448 186 I HA 0.369 4.528 4.170 -0.020 0.000 0.281 186 I C 0.925 177.154 176.117 0.187 0.000 1.027 186 I CA -0.698 60.661 61.300 0.099 0.000 1.111 186 I CB 1.852 39.962 38.000 0.183 0.000 1.236 186 I HN 0.311 nan 8.210 nan 0.000 0.452 187 G N 4.325 113.210 108.800 0.142 0.000 2.507 187 G HA2 0.453 4.401 3.960 -0.020 0.000 0.271 187 G HA3 0.453 4.401 3.960 -0.020 0.000 0.271 187 G C -0.864 174.113 174.900 0.128 0.000 1.189 187 G CA -0.341 44.840 45.100 0.133 0.000 0.859 187 G HN 0.376 nan 8.290 nan 0.000 0.542 188 V N 1.613 121.589 119.914 0.103 0.000 2.407 188 V HA 0.846 4.955 4.120 -0.020 0.000 0.291 188 V C 0.473 176.562 176.094 -0.008 0.000 1.018 188 V CA 1.134 63.410 62.300 -0.040 0.000 0.842 188 V CB 0.805 32.573 31.823 -0.092 0.000 0.996 188 V HN 1.850 nan 8.190 nan 0.000 0.426 189 G N 7.031 115.798 108.800 -0.055 0.000 2.384 189 G HA2 0.167 4.115 3.960 -0.020 0.000 0.150 189 G HA3 0.167 4.115 3.960 -0.020 0.000 0.150 189 G C -1.034 173.836 174.900 -0.049 0.000 1.269 189 G CA -0.673 44.408 45.100 -0.032 0.000 1.094 189 G HN 0.752 nan 8.290 nan 0.000 0.467 190 R N 0.904 121.387 120.500 -0.029 0.000 2.686 190 R HA 0.455 4.783 4.340 -0.020 0.000 0.283 190 R C -1.965 174.323 176.300 -0.020 0.000 0.978 190 R CA -1.553 54.529 56.100 -0.031 0.000 0.897 190 R CB 3.119 33.403 30.300 -0.027 0.000 1.192 190 R HN 0.310 nan 8.270 nan 0.000 0.457 191 P HA -0.130 nan 4.420 nan 0.000 0.220 191 P C 0.326 177.619 177.300 -0.012 0.000 1.148 191 P CA 1.221 64.312 63.100 -0.015 0.000 0.803 191 P CB 0.478 32.169 31.700 -0.016 0.000 0.782 192 E N 0.109 120.301 120.200 -0.014 0.000 2.118 192 E HA -0.168 4.170 4.350 -0.020 0.000 0.195 192 E C 1.662 178.256 176.600 -0.009 0.000 0.992 192 E CA 1.447 57.840 56.400 -0.012 0.000 0.804 192 E CB -0.510 29.182 29.700 -0.013 0.000 0.741 192 E HN 0.357 nan 8.360 nan 0.000 0.458 193 D N -0.857 119.539 120.400 -0.007 0.000 2.259 193 D HA 0.043 4.671 4.640 -0.020 0.000 0.216 193 D C 1.824 178.125 176.300 0.001 0.000 0.961 193 D CA 0.608 54.607 54.000 -0.002 0.000 0.878 193 D CB 0.183 40.984 40.800 0.001 0.000 1.009 193 D HN 0.183 nan 8.370 nan 0.000 0.490 194 L N -0.411 120.812 121.223 0.001 0.000 2.408 194 L HA 0.337 4.665 4.340 -0.020 0.000 0.215 194 L C 0.994 177.862 176.870 -0.002 0.000 1.081 194 L CA 0.240 55.082 54.840 0.004 0.000 0.840 194 L CB 0.380 42.444 42.059 0.008 0.000 1.002 194 L HN 0.046 nan 8.230 nan 0.000 0.468 195 G N 0.012 108.809 108.800 -0.006 0.000 2.335 195 G HA2 -0.136 3.813 3.960 -0.020 0.000 0.592 195 G HA3 -0.136 3.813 3.960 -0.020 0.000 0.592 195 G C -0.951 173.943 174.900 -0.010 0.000 1.442 195 G CA -0.488 44.606 45.100 -0.009 0.000 0.976 195 G HN -0.042 nan 8.290 nan 0.000 0.652 196 D N -0.506 119.887 120.400 -0.011 0.000 2.340 196 D HA 0.167 4.795 4.640 -0.020 0.000 0.217 196 D C 1.347 177.640 176.300 -0.012 0.000 1.081 196 D CA 0.932 54.925 54.000 -0.011 0.000 0.842 196 D CB 0.351 41.145 40.800 -0.011 0.000 0.934 196 D HN 0.438 nan 8.370 nan 0.000 0.511 197 D N 0.163 120.554 120.400 -0.015 0.000 2.479 197 D HA 0.042 4.670 4.640 -0.020 0.000 0.218 197 D C 0.651 176.937 176.300 -0.022 0.000 1.177 197 D CA -0.312 53.677 54.000 -0.019 0.000 0.830 197 D CB 0.088 40.875 40.800 -0.022 0.000 1.014 197 D HN 0.196 nan 8.370 nan 0.000 0.503 198 I N -1.988 118.573 120.570 -0.016 0.000 2.892 198 I HA 0.550 4.708 4.170 -0.020 0.000 0.306 198 I C -0.487 175.633 176.117 0.006 0.000 1.078 198 I CA -1.366 59.926 61.300 -0.014 0.000 1.032 198 I CB 1.613 39.603 38.000 -0.018 0.000 1.229 198 I HN -0.350 nan 8.210 nan 0.000 0.435 199 V N 4.660 124.586 119.914 0.019 0.000 2.572 199 V HA 0.260 4.368 4.120 -0.020 0.000 0.291 199 V C 0.455 176.601 176.094 0.087 0.000 1.039 199 V CA 0.216 62.555 62.300 0.065 0.000 1.055 199 V CB 0.568 32.442 31.823 0.085 0.000 0.969 199 V HN 0.499 nan 8.190 nan 0.000 0.482 200 I N 5.213 125.826 120.570 0.072 0.000 2.582 200 I HA 0.580 4.739 4.170 -0.020 0.000 0.292 200 I C -0.379 175.714 176.117 -0.040 0.000 1.066 200 I CA -0.924 60.392 61.300 0.026 0.000 1.053 200 I CB 2.236 40.230 38.000 -0.010 0.000 1.241 200 I HN 0.500 nan 8.210 nan 0.000 0.421 201 V N 3.091 122.923 119.914 -0.135 0.000 2.769 201 V HA 0.574 4.682 4.120 -0.020 0.000 0.312 201 V C -2.254 173.608 176.094 -0.386 0.000 1.058 201 V CA -1.545 60.535 62.300 -0.366 0.000 0.952 201 V CB 1.502 33.033 31.823 -0.486 0.000 1.019 201 V HN 0.562 nan 8.190 nan 0.000 0.445 202 P HA 0.078 nan 4.420 nan 0.000 0.222 202 P C -0.221 176.942 177.300 -0.229 0.000 1.153 202 P CA 1.208 64.114 63.100 -0.322 0.000 0.798 202 P CB -0.054 31.453 31.700 -0.321 0.000 0.796 203 D N -4.013 116.241 120.400 -0.244 0.000 2.639 203 D HA 0.110 4.738 4.640 -0.020 0.000 0.271 203 D C 0.692 176.898 176.300 -0.157 0.000 1.254 203 D CA -0.548 53.374 54.000 -0.130 0.000 0.810 203 D CB -0.127 40.640 40.800 -0.055 0.000 1.351 203 D HN -0.255 nan 8.370 nan 0.000 0.427 204 T N -2.408 112.088 114.554 -0.098 0.000 3.007 204 T HA -0.142 4.197 4.350 -0.020 0.000 0.270 204 T C 1.732 176.463 174.700 0.052 0.000 1.107 204 T CA 1.335 63.417 62.100 -0.030 0.000 1.118 204 T CB -0.726 68.307 68.868 0.276 0.000 0.889 204 T HN 0.509 nan 8.240 nan 0.000 0.506 205 S N 1.003 116.718 115.700 0.025 0.000 2.469 205 S HA -0.154 4.304 4.470 -0.020 0.000 0.238 205 S C 1.538 176.074 174.600 -0.106 0.000 0.998 205 S CA 0.839 59.021 58.200 -0.029 0.000 0.957 205 S CB -0.804 62.336 63.200 -0.100 0.000 0.764 205 S HN 0.744 nan 8.310 nan 0.000 0.514 206 H N -0.660 118.316 119.070 -0.156 0.000 2.548 206 H HA 0.287 4.829 4.556 -0.023 0.000 0.265 206 H C -0.289 174.991 175.328 -0.081 0.000 0.969 206 H CA 0.166 56.077 56.048 -0.228 0.000 1.155 206 H CB -0.205 29.309 29.762 -0.415 0.000 1.394 206 H HN 0.539 nan 8.280 nan 0.000 0.570 207 Y N 2.360 122.730 120.300 0.115 0.000 2.568 207 Y HA 0.093 4.624 4.550 -0.032 0.000 0.338 207 Y C 0.585 176.574 175.900 0.148 0.000 1.245 207 Y CA -0.803 57.392 58.100 0.158 0.000 1.667 207 Y CB -0.109 38.443 38.460 0.152 0.000 1.568 207 Y HN 0.093 nan 8.280 nan 0.000 0.471 208 T N -1.336 113.411 114.554 0.322 0.000 2.925 208 T HA 0.183 4.521 4.350 -0.020 0.000 0.285 208 T C 0.716 175.559 174.700 0.239 0.000 1.021 208 T CA -1.006 61.230 62.100 0.227 0.000 1.042 208 T CB 1.824 70.795 68.868 0.172 0.000 1.037 208 T HN 0.412 nan 8.240 nan 0.000 0.481 209 L N 1.024 122.354 121.223 0.179 0.000 2.042 209 L HA -0.018 4.310 4.340 -0.020 0.000 0.210 209 L C 2.552 179.536 176.870 0.189 0.000 1.076 209 L CA 2.112 57.061 54.840 0.181 0.000 0.749 209 L CB -1.114 41.019 42.059 0.123 0.000 0.893 209 L HN 1.009 nan 8.230 nan 0.000 0.432 210 E N -1.357 118.943 120.200 0.168 0.000 2.058 210 E HA -0.312 4.026 4.350 -0.020 0.000 0.194 210 E C 2.198 178.922 176.600 0.206 0.000 0.997 210 E CA 1.649 58.145 56.400 0.161 0.000 0.801 210 E CB -0.391 29.392 29.700 0.138 0.000 0.746 210 E HN 0.504 nan 8.360 nan 0.000 0.450 211 F N 1.422 121.443 119.950 0.117 0.000 2.113 211 F HA -0.130 4.383 4.527 -0.025 0.000 0.297 211 F C 1.992 177.874 175.800 0.137 0.000 1.103 211 F CA 1.230 59.304 58.000 0.124 0.000 1.248 211 F CB -0.257 38.825 39.000 0.138 0.000 0.999 211 F HN 0.009 nan 8.300 nan 0.000 0.475 212 L N 0.007 121.290 121.223 0.099 0.000 2.042 212 L HA -0.261 4.067 4.340 -0.020 0.000 0.210 212 L C 2.436 179.375 176.870 0.115 0.000 1.076 212 L CA 1.708 56.529 54.840 -0.032 0.000 0.749 212 L CB -0.867 41.150 42.059 -0.070 0.000 0.893 212 L HN 0.145 nan 8.230 nan 0.000 0.432 213 K N 0.120 120.676 120.400 0.260 0.000 2.057 213 K HA -0.174 4.134 4.320 -0.020 0.000 0.206 213 K C 1.991 178.697 176.600 0.177 0.000 1.050 213 K CA 1.345 57.808 56.287 0.294 0.000 0.935 213 K CB -0.059 32.536 32.500 0.159 0.000 0.715 213 K HN 0.370 nan 8.250 nan 0.000 0.439 214 E N 0.394 120.621 120.200 0.045 0.000 2.058 214 E HA -0.179 4.160 4.350 -0.020 0.000 0.194 214 E C 2.047 178.597 176.600 -0.083 0.000 0.997 214 E CA 1.357 57.743 56.400 -0.023 0.000 0.801 214 E CB -0.068 29.602 29.700 -0.050 0.000 0.746 214 E HN 0.018 nan 8.360 nan 0.000 0.450 215 V N 1.153 120.922 119.914 -0.243 0.000 2.343 215 V HA -0.246 3.862 4.120 -0.020 0.000 0.247 215 V C 1.949 178.024 176.094 -0.032 0.000 1.051 215 V CA 1.590 63.754 62.300 -0.227 0.000 1.036 215 V CB -0.631 30.958 31.823 -0.390 0.000 0.654 215 V HN 0.531 nan 8.190 nan 0.000 0.451 216 W N 0.373 121.614 121.300 -0.098 0.000 2.355 216 W HA -0.171 4.479 4.660 -0.016 0.000 0.309 216 W C 2.140 178.660 176.519 0.001 0.000 1.206 216 W CA 1.674 59.015 57.345 -0.006 0.000 1.284 216 W CB -0.230 29.340 29.460 0.183 0.000 1.145 216 W HN 0.241 nan 8.180 nan 0.000 0.502 217 L N 0.493 121.824 121.223 0.180 0.000 2.093 217 L HA -0.255 4.073 4.340 -0.020 0.000 0.208 217 L C 2.674 179.520 176.870 -0.040 0.000 1.085 217 L CA 1.437 56.314 54.840 0.062 0.000 0.755 217 L CB -0.917 41.200 42.059 0.098 0.000 0.904 217 L HN 0.024 nan 8.230 nan 0.000 0.435 218 Q N -0.132 119.639 119.800 -0.048 0.000 2.167 218 Q HA -0.198 4.130 4.340 -0.020 0.000 0.202 218 Q C 1.937 177.872 176.000 -0.108 0.000 0.970 218 Q CA 1.279 57.042 55.803 -0.066 0.000 0.855 218 Q CB 0.067 28.769 28.738 -0.060 0.000 0.911 218 Q HN 0.238 nan 8.270 nan 0.000 0.438 219 K N 0.178 120.477 120.400 -0.169 0.000 2.400 219 K HA 0.008 4.316 4.320 -0.020 0.000 0.194 219 K C 1.556 177.985 176.600 -0.284 0.000 1.033 219 K CA 0.503 56.656 56.287 -0.223 0.000 1.021 219 K CB 0.330 32.671 32.500 -0.264 0.000 0.808 219 K HN 0.150 nan 8.250 nan 0.000 0.505 220 Q N 0.041 119.656 119.800 -0.307 0.000 2.435 220 Q HA -0.010 4.319 4.340 -0.020 0.000 0.207 220 Q C 0.603 176.514 176.000 -0.150 0.000 0.956 220 Q CA 0.719 56.359 55.803 -0.273 0.000 0.917 220 Q CB 0.333 28.923 28.738 -0.247 0.000 0.997 220 Q HN 0.089 nan 8.270 nan 0.000 0.497 221 K N 0.000 120.330 120.400 -0.117 0.000 2.780 221 K HA 0.000 4.308 4.320 -0.020 0.000 0.191 221 K CA 0.000 56.240 56.287 -0.078 0.000 0.838 221 K CB 0.000 32.468 32.500 -0.054 0.000 1.064 221 K HN 0.000 nan 8.250 nan 0.000 0.543