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 2qlg_1_B DATA FIRST_RESID 6 DATA SEQUENCE EVIKEFMRFK EHMEGSVNGH EFEIEGEGEG RPYEGTQTAR LKVTKGGPLP DATA SEQUENCE FAWDILSPQI XXXSKAYVKH PADIPDYLKL SFPEGFKWER VMNFEDGGVV DATA SEQUENCE TVTQDSSLQD GEFIYKVKVR GTNFPSDGPV MQKKTMGWEA SSERMYPEDG DATA SEQUENCE ALKGEMKMRL RLKDGGHYDA EVKTTYMAKK PVQLPGAYKT DIKLDITSHN DATA SEQUENCE EDYTIVEQYE RAEGRHSTG 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 6 E HA 0.000 nan 4.350 nan 0.000 0.291 6 E C 0.000 176.632 176.600 0.053 0.000 1.382 6 E CA 0.000 56.433 56.400 0.056 0.000 0.976 6 E CB 0.000 29.722 29.700 0.037 0.000 0.812 7 V N 0.896 120.846 119.914 0.060 0.000 2.427 7 V HA 0.272 4.392 4.120 -0.000 0.000 0.248 7 V C 1.309 177.395 176.094 -0.012 0.000 1.051 7 V CA 1.165 63.483 62.300 0.031 0.000 1.048 7 V CB -0.585 31.273 31.823 0.059 0.000 0.666 7 V HN 0.259 nan 8.190 nan 0.000 0.456 8 I N 2.643 123.236 120.570 0.039 0.000 2.291 8 I HA 0.304 4.474 4.170 -0.000 0.000 0.292 8 I C 0.303 176.506 176.117 0.145 0.000 1.064 8 I CA -0.394 60.907 61.300 0.002 0.000 1.269 8 I CB 0.548 38.545 38.000 -0.005 0.000 1.418 8 I HN 0.158 nan 8.210 nan 0.000 0.485 9 K N 5.252 125.691 120.400 0.066 0.000 2.118 9 K HA 0.189 4.509 4.320 -0.000 0.000 0.240 9 K C 0.927 177.691 176.600 0.273 0.000 1.035 9 K CA -0.319 56.056 56.287 0.146 0.000 0.899 9 K CB 0.632 33.182 32.500 0.082 0.000 1.085 9 K HN 0.457 nan 8.250 nan 0.000 0.498 10 E N -0.173 120.188 120.200 0.268 0.000 2.204 10 E HA -0.091 4.259 4.350 -0.000 0.000 0.194 10 E C -0.232 176.584 176.600 0.360 0.000 0.989 10 E CA 0.750 57.349 56.400 0.331 0.000 0.824 10 E CB 0.085 29.913 29.700 0.213 0.000 0.756 10 E HN 0.247 nan 8.360 nan 0.000 0.477 11 F N 0.864 120.898 119.950 0.140 0.000 2.493 11 F HA 0.377 4.904 4.527 -0.000 0.000 0.329 11 F C -0.820 175.049 175.800 0.115 0.000 1.126 11 F CA -0.898 57.187 58.000 0.141 0.000 0.937 11 F CB 1.046 40.106 39.000 0.101 0.000 1.146 11 F HN -0.296 nan 8.300 nan 0.000 0.442 12 M N 5.963 125.332 119.600 -0.386 0.000 2.386 12 M HA 0.453 4.933 4.480 -0.000 0.000 0.293 12 M C -0.563 175.577 176.300 -0.267 0.000 1.120 12 M CA -0.497 54.641 55.300 -0.270 0.000 0.909 12 M CB 2.713 35.216 32.600 -0.162 0.000 1.661 12 M HN 0.617 nan 8.290 nan 0.000 0.452 13 R N 1.404 121.783 120.500 -0.202 0.000 2.596 13 R HA 0.836 5.175 4.340 -0.000 0.000 0.267 13 R C -1.016 175.341 176.300 0.094 0.000 1.026 13 R CA -0.362 55.669 56.100 -0.114 0.000 1.087 13 R CB 1.642 31.874 30.300 -0.114 0.000 1.132 13 R HN 0.599 nan 8.270 nan 0.000 0.531 14 F N -2.665 117.295 119.950 0.016 0.000 2.626 14 F HA 0.637 5.164 4.527 -0.000 0.000 0.311 14 F C -1.329 174.436 175.800 -0.058 0.000 1.088 14 F CA -1.034 56.944 58.000 -0.036 0.000 0.949 14 F CB 1.528 40.494 39.000 -0.056 0.000 1.322 14 F HN -0.010 nan 8.300 nan 0.000 0.461 15 K N 1.239 121.744 120.400 0.176 0.000 2.397 15 K HA 0.590 4.909 4.320 -0.000 0.000 0.253 15 K C -1.510 175.254 176.600 0.274 0.000 0.932 15 K CA -0.773 55.596 56.287 0.136 0.000 0.795 15 K CB 1.995 34.538 32.500 0.072 0.000 1.159 15 K HN 0.953 nan 8.250 nan 0.000 0.424 16 E N 1.172 121.581 120.200 0.347 0.000 2.288 16 E HA 0.347 4.697 4.350 -0.000 0.000 0.268 16 E C -1.429 175.365 176.600 0.322 0.000 0.885 16 E CA -0.701 55.939 56.400 0.400 0.000 0.767 16 E CB 1.338 31.371 29.700 0.555 0.000 1.220 16 E HN 0.725 nan 8.360 nan 0.000 0.427 17 H N 5.526 124.721 119.070 0.208 0.000 2.667 17 H HA 0.411 4.967 4.556 -0.000 0.000 0.353 17 H C -1.733 173.676 175.328 0.135 0.000 1.072 17 H CA -0.777 55.363 56.048 0.153 0.000 1.214 17 H CB 1.476 31.300 29.762 0.103 0.000 1.600 17 H HN 0.673 nan 8.280 nan 0.000 0.527 18 M N 4.868 124.073 119.600 -0.658 0.000 2.457 18 M HA 0.349 4.829 4.480 -0.000 0.000 0.300 18 M C -1.777 174.186 176.300 -0.562 0.000 1.141 18 M CA -0.504 54.561 55.300 -0.391 0.000 0.901 18 M CB 2.727 35.301 32.600 -0.044 0.000 1.687 18 M HN 0.797 nan 8.290 nan 0.000 0.449 19 E N 3.124 123.096 120.200 -0.379 0.000 2.367 19 E HA 0.915 5.265 4.350 -0.000 0.000 0.273 19 E C -0.974 175.316 176.600 -0.516 0.000 0.903 19 E CA -0.982 55.177 56.400 -0.402 0.000 0.764 19 E CB 2.638 32.261 29.700 -0.128 0.000 1.252 19 E HN 0.926 nan 8.360 nan 0.000 0.446 20 G N 0.556 108.844 108.800 -0.853 0.000 2.356 20 G HA2 0.498 4.458 3.960 -0.000 0.000 0.281 20 G HA3 0.498 4.458 3.960 -0.000 0.000 0.281 20 G C -1.327 173.236 174.900 -0.562 0.000 1.246 20 G CA -0.228 44.502 45.100 -0.617 0.000 0.889 20 G HN 1.184 nan 8.290 nan 0.000 0.486 21 S N -1.967 113.669 115.700 -0.107 0.000 2.552 21 S HA 0.746 5.216 4.470 -0.000 0.000 0.272 21 S C -1.643 173.083 174.600 0.211 0.000 1.150 21 S CA -0.655 57.654 58.200 0.182 0.000 0.849 21 S CB 1.836 65.085 63.200 0.081 0.000 1.113 21 S HN 1.523 nan 8.310 nan 0.000 0.458 22 V N 1.975 121.992 119.914 0.171 0.000 2.623 22 V HA 0.524 4.643 4.120 -0.000 0.000 0.304 22 V C -0.581 175.529 176.094 0.026 0.000 1.054 22 V CA -0.868 61.361 62.300 -0.119 0.000 0.882 22 V CB 1.321 32.541 31.823 -1.005 0.000 1.002 22 V HN 1.060 nan 8.190 nan 0.000 0.424 23 N N 3.782 122.531 118.700 0.082 0.000 2.699 23 N HA -0.211 4.529 4.740 -0.000 0.000 0.256 23 N C 1.182 176.771 175.510 0.131 0.000 0.993 23 N CA 1.927 55.045 53.050 0.114 0.000 0.759 23 N CB -0.927 37.638 38.487 0.130 0.000 0.906 23 N HN 1.559 nan 8.380 nan 0.000 0.541 24 G N -1.384 107.487 108.800 0.118 0.000 2.267 24 G HA2 -0.380 3.580 3.960 -0.000 0.000 0.257 24 G HA3 -0.380 3.580 3.960 -0.000 0.000 0.257 24 G C -0.101 174.889 174.900 0.150 0.000 0.998 24 G CA 0.521 45.687 45.100 0.109 0.000 0.620 24 G HN 0.758 nan 8.290 nan 0.000 0.529 25 H N 2.361 121.528 119.070 0.161 0.000 2.934 25 H HA 0.428 4.984 4.556 -0.000 0.000 0.273 25 H C -0.018 175.503 175.328 0.322 0.000 1.121 25 H CA 0.035 56.226 56.048 0.238 0.000 1.451 25 H CB 0.430 30.378 29.762 0.310 0.000 1.469 25 H HN 0.386 nan 8.280 nan 0.000 0.476 26 E N 5.199 125.442 120.200 0.070 0.000 2.343 26 E HA 0.205 4.555 4.350 -0.000 0.000 0.269 26 E C -0.298 176.508 176.600 0.344 0.000 1.047 26 E CA -0.296 56.185 56.400 0.135 0.000 0.874 26 E CB 1.377 31.069 29.700 -0.012 0.000 1.033 26 E HN 0.532 nan 8.360 nan 0.000 0.409 27 F N -1.473 118.587 119.950 0.183 0.000 2.779 27 F HA 0.575 5.101 4.527 -0.000 0.000 0.316 27 F C -0.930 174.949 175.800 0.132 0.000 1.164 27 F CA -1.019 57.099 58.000 0.197 0.000 0.924 27 F CB 1.447 40.614 39.000 0.279 0.000 1.348 27 F HN 0.166 nan 8.300 nan 0.000 0.467 28 E N 1.341 121.722 120.200 0.301 0.000 2.331 28 E HA 0.690 5.039 4.350 -0.000 0.000 0.275 28 E C -1.631 175.147 176.600 0.297 0.000 0.895 28 E CA -0.772 55.724 56.400 0.160 0.000 0.753 28 E CB 3.438 33.245 29.700 0.179 0.000 1.216 28 E HN 0.623 nan 8.360 nan 0.000 0.434 29 I N 1.684 122.365 120.570 0.185 0.000 2.686 29 I HA 0.319 4.489 4.170 -0.000 0.000 0.295 29 I C -0.575 175.636 176.117 0.157 0.000 1.114 29 I CA -0.510 60.934 61.300 0.240 0.000 1.038 29 I CB 2.221 40.416 38.000 0.325 0.000 1.238 29 I HN 0.383 nan 8.210 nan 0.000 0.420 30 E N 2.771 123.102 120.200 0.219 0.000 2.369 30 E HA 0.807 5.157 4.350 -0.000 0.000 0.270 30 E C -0.707 176.024 176.600 0.219 0.000 0.909 30 E CA -0.966 55.567 56.400 0.221 0.000 0.775 30 E CB 3.041 32.870 29.700 0.214 0.000 1.270 30 E HN 0.759 nan 8.360 nan 0.000 0.445 31 G N 0.822 109.749 108.800 0.211 0.000 2.608 31 G HA2 0.529 4.489 3.960 -0.000 0.000 0.291 31 G HA3 0.529 4.489 3.960 -0.000 0.000 0.291 31 G C -1.736 173.213 174.900 0.081 0.000 1.425 31 G CA -0.780 44.424 45.100 0.173 0.000 0.787 31 G HN 0.477 nan 8.290 nan 0.000 0.484 32 E N -1.196 118.972 120.200 -0.053 0.000 2.331 32 E HA 0.765 5.115 4.350 -0.000 0.000 0.275 32 E C -0.156 176.161 176.600 -0.472 0.000 0.895 32 E CA -0.700 55.555 56.400 -0.243 0.000 0.753 32 E CB 1.846 31.470 29.700 -0.126 0.000 1.216 32 E HN 1.143 nan 8.360 nan 0.000 0.434 33 G N 0.802 109.010 108.800 -0.986 0.000 2.708 33 G HA2 0.680 4.640 3.960 -0.000 0.000 0.289 33 G HA3 0.680 4.640 3.960 -0.000 0.000 0.289 33 G C -1.500 173.012 174.900 -0.647 0.000 1.416 33 G CA -0.840 43.704 45.100 -0.927 0.000 0.829 33 G HN 0.782 nan 8.290 nan 0.000 0.480 34 E N -1.217 118.798 120.200 -0.309 0.000 2.413 34 E HA 0.759 5.109 4.350 -0.000 0.000 0.277 34 E C -0.423 176.097 176.600 -0.133 0.000 0.958 34 E CA -1.011 55.248 56.400 -0.235 0.000 0.779 34 E CB 2.247 31.878 29.700 -0.115 0.000 1.278 34 E HN 1.366 nan 8.360 nan 0.000 0.456 35 G N 0.523 109.248 108.800 -0.125 0.000 2.488 35 G HA2 0.448 4.408 3.960 -0.000 0.000 0.301 35 G HA3 0.448 4.408 3.960 -0.000 0.000 0.301 35 G C -1.565 173.552 174.900 0.362 0.000 1.339 35 G CA -1.085 44.102 45.100 0.146 0.000 0.803 35 G HN 0.353 nan 8.290 nan 0.000 0.482 36 R N 0.992 121.753 120.500 0.435 0.000 2.363 36 R HA 0.331 4.671 4.340 -0.000 0.000 0.297 36 R C -2.011 174.473 176.300 0.307 0.000 1.208 36 R CA -1.581 54.740 56.100 0.367 0.000 1.121 36 R CB 2.390 32.892 30.300 0.336 0.000 1.124 36 R HN 0.208 nan 8.270 nan 0.000 0.561 37 P HA -0.212 nan 4.420 nan 0.000 0.216 37 P C 0.315 177.482 177.300 -0.222 0.000 1.154 37 P CA 1.514 64.460 63.100 -0.257 0.000 0.865 37 P CB 0.117 31.445 31.700 -0.620 0.000 0.789 38 Y N -0.824 119.523 120.300 0.078 0.000 2.519 38 Y HA 0.020 4.569 4.550 -0.000 0.000 0.287 38 Y C 2.046 178.000 175.900 0.090 0.000 1.128 38 Y CA 0.666 58.812 58.100 0.077 0.000 1.282 38 Y CB -0.708 37.789 38.460 0.062 0.000 1.027 38 Y HN 0.072 nan 8.280 nan 0.000 0.551 39 E N -0.639 119.702 120.200 0.235 0.000 2.474 39 E HA 0.126 4.476 4.350 -0.000 0.000 0.194 39 E C 1.491 178.176 176.600 0.142 0.000 1.041 39 E CA 0.406 56.916 56.400 0.183 0.000 0.874 39 E CB 0.137 29.954 29.700 0.194 0.000 0.914 39 E HN 0.482 nan 8.360 nan 0.000 0.498 40 G N 2.473 111.355 108.800 0.136 0.000 2.179 40 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.257 40 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.257 40 G C 0.341 175.293 174.900 0.087 0.000 1.010 40 G CA 0.830 45.989 45.100 0.098 0.000 0.736 40 G HN 0.334 nan 8.290 nan 0.000 0.513 41 T N -2.531 112.112 114.554 0.149 0.000 2.912 41 T HA 0.804 5.154 4.350 -0.000 0.000 0.288 41 T C -0.584 174.150 174.700 0.057 0.000 1.030 41 T CA 0.143 62.293 62.100 0.083 0.000 1.020 41 T CB 2.544 71.545 68.868 0.222 0.000 1.056 41 T HN 1.384 nan 8.240 nan 0.000 0.480 42 Q N -0.216 119.538 119.800 -0.077 0.000 2.647 42 Q HA 0.635 4.975 4.340 -0.000 0.000 0.283 42 Q C -1.581 174.442 176.000 0.037 0.000 0.943 42 Q CA -1.219 54.512 55.803 -0.120 0.000 0.813 42 Q CB 1.466 29.899 28.738 -0.507 0.000 1.477 42 Q HN 0.871 nan 8.270 nan 0.000 0.393 43 T N -1.699 112.911 114.554 0.092 0.000 2.896 43 T HA 0.960 5.310 4.350 -0.000 0.000 0.297 43 T C -0.867 173.879 174.700 0.077 0.000 1.108 43 T CA -0.318 61.877 62.100 0.157 0.000 1.004 43 T CB 1.954 70.933 68.868 0.184 0.000 1.159 43 T HN 1.127 nan 8.240 nan 0.000 0.499 44 A N 1.145 124.030 122.820 0.110 0.000 2.549 44 A HA 0.846 5.166 4.320 -0.000 0.000 0.297 44 A C -1.259 176.371 177.584 0.077 0.000 1.061 44 A CA -1.078 50.989 52.037 0.050 0.000 0.690 44 A CB 1.646 20.785 19.000 0.231 0.000 1.287 44 A HN 0.670 nan 8.150 nan 0.000 0.402 45 R N 0.904 121.420 120.500 0.026 0.000 2.295 45 R HA 0.711 5.051 4.340 -0.000 0.000 0.324 45 R C -0.848 175.502 176.300 0.083 0.000 0.968 45 R CA -0.463 55.660 56.100 0.038 0.000 0.837 45 R CB 0.971 31.274 30.300 0.005 0.000 1.133 45 R HN 0.523 nan 8.270 nan 0.000 0.450 46 L N 2.761 124.052 121.223 0.113 0.000 2.323 46 L HA 0.658 4.998 4.340 -0.000 0.000 0.265 46 L C -0.170 176.771 176.870 0.118 0.000 1.012 46 L CA -0.775 54.182 54.840 0.196 0.000 0.820 46 L CB 1.626 43.932 42.059 0.413 0.000 1.334 46 L HN 0.627 nan 8.230 nan 0.000 0.427 47 K N -0.066 120.440 120.400 0.176 0.000 2.542 47 K HA 0.582 4.902 4.320 -0.000 0.000 0.259 47 K C -1.543 175.181 176.600 0.206 0.000 0.932 47 K CA -0.772 55.592 56.287 0.128 0.000 0.820 47 K CB 2.063 34.614 32.500 0.085 0.000 1.345 47 K HN 0.126 nan 8.250 nan 0.000 0.432 48 V N 3.138 123.169 119.914 0.195 0.000 2.415 48 V HA 0.015 4.135 4.120 -0.000 0.000 0.267 48 V C 1.380 177.585 176.094 0.184 0.000 1.042 48 V CA 0.349 62.787 62.300 0.230 0.000 1.000 48 V CB 0.356 32.296 31.823 0.194 0.000 1.015 48 V HN 1.063 nan 8.190 nan 0.000 0.478 49 T N 1.364 116.038 114.554 0.201 0.000 3.081 49 T HA 0.163 4.513 4.350 -0.000 0.000 0.255 49 T C 0.441 175.235 174.700 0.158 0.000 1.113 49 T CA 0.033 62.231 62.100 0.164 0.000 1.082 49 T CB 0.138 69.109 68.868 0.171 0.000 0.939 49 T HN 0.529 nan 8.240 nan 0.000 0.506 50 K N -0.490 120.026 120.400 0.193 0.000 2.557 50 K HA 0.505 4.825 4.320 -0.000 0.000 0.261 50 K C 0.464 177.209 176.600 0.241 0.000 0.932 50 K CA 0.165 56.559 56.287 0.178 0.000 0.829 50 K CB 1.183 33.773 32.500 0.151 0.000 1.358 50 K HN 0.273 nan 8.250 nan 0.000 0.430 51 G N 1.235 110.161 108.800 0.211 0.000 2.148 51 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.254 51 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.254 51 G C 0.408 175.515 174.900 0.345 0.000 0.981 51 G CA 0.065 45.345 45.100 0.299 0.000 0.670 51 G HN 0.989 nan 8.290 nan 0.000 0.528 52 G N 0.392 109.315 108.800 0.205 0.000 2.467 52 G HA2 0.640 4.600 3.960 -0.000 0.000 0.257 52 G HA3 0.640 4.600 3.960 -0.000 0.000 0.257 52 G C -1.467 173.487 174.900 0.089 0.000 1.227 52 G CA -0.245 44.926 45.100 0.120 0.000 0.835 52 G HN 0.365 nan 8.290 nan 0.000 0.556 53 P HA 0.422 nan 4.420 nan 0.000 0.290 53 P C -0.011 177.163 177.300 -0.209 0.000 1.283 53 P CA -0.792 62.276 63.100 -0.053 0.000 0.869 53 P CB 1.641 33.312 31.700 -0.047 0.000 1.100 54 L N 2.885 123.869 121.223 -0.399 0.000 2.483 54 L HA 0.121 4.461 4.340 -0.000 0.000 0.276 54 L C -1.319 175.115 176.870 -0.727 0.000 1.213 54 L CA -1.154 53.166 54.840 -0.867 0.000 0.843 54 L CB -0.185 41.042 42.059 -1.387 0.000 1.107 54 L HN 0.311 nan 8.230 nan 0.000 0.487 55 P HA 0.153 nan 4.420 nan 0.000 0.263 55 P C -0.827 176.347 177.300 -0.210 0.000 1.448 55 P CA 0.155 63.066 63.100 -0.315 0.000 0.983 55 P CB -0.021 31.597 31.700 -0.138 0.000 1.481 56 F N -2.306 117.467 119.950 -0.295 0.000 2.643 56 F HA 0.813 5.339 4.527 -0.000 0.000 0.314 56 F C -0.459 175.133 175.800 -0.347 0.000 1.096 56 F CA -2.392 55.415 58.000 -0.323 0.000 0.953 56 F CB 0.395 39.176 39.000 -0.365 0.000 1.345 56 F HN -0.220 nan 8.300 nan 0.000 0.468 57 A N 2.652 125.365 122.820 -0.178 0.000 2.548 57 A HA -0.025 4.295 4.320 -0.000 0.000 0.247 57 A C 0.811 178.289 177.584 -0.177 0.000 1.067 57 A CA -0.056 51.823 52.037 -0.264 0.000 0.757 57 A CB -0.366 18.485 19.000 -0.248 0.000 0.996 57 A HN 1.086 nan 8.150 nan 0.000 0.504 58 W N 2.715 123.720 121.300 -0.491 0.000 2.350 58 W HA -0.169 4.491 4.660 -0.000 0.000 0.289 58 W C 0.351 176.837 176.519 -0.055 0.000 1.215 58 W CA 1.928 59.103 57.345 -0.283 0.000 1.236 58 W CB -0.096 29.189 29.460 -0.290 0.000 1.130 58 W HN 0.843 nan 8.180 nan 0.000 0.541 59 D N 1.225 121.648 120.400 0.039 0.000 2.228 59 D HA -0.232 4.408 4.640 -0.000 0.000 0.203 59 D C 1.952 178.404 176.300 0.254 0.000 0.988 59 D CA 2.112 56.173 54.000 0.101 0.000 0.864 59 D CB -0.561 40.136 40.800 -0.172 0.000 0.928 59 D HN 0.512 nan 8.370 nan 0.000 0.469 60 I N -2.657 117.975 120.570 0.105 0.000 3.059 60 I HA -0.033 4.137 4.170 -0.000 0.000 0.270 60 I C 1.797 178.011 176.117 0.162 0.000 1.238 60 I CA 0.558 62.008 61.300 0.249 0.000 1.478 60 I CB -0.171 37.840 38.000 0.018 0.000 1.097 60 I HN -0.114 nan 8.210 nan 0.000 0.455 61 L N 1.064 122.240 121.223 -0.078 0.000 2.354 61 L HA 0.057 4.397 4.340 -0.000 0.000 0.212 61 L C 2.876 179.636 176.870 -0.183 0.000 1.091 61 L CA 0.865 55.584 54.840 -0.201 0.000 0.828 61 L CB -0.586 41.164 42.059 -0.515 0.000 0.973 61 L HN 0.376 nan 8.230 nan 0.000 0.461 62 S N 1.122 116.731 115.700 -0.151 0.000 2.380 62 S HA -0.126 4.344 4.470 -0.000 0.000 0.229 62 S C -0.494 174.151 174.600 0.074 0.000 1.043 62 S CA 1.282 59.526 58.200 0.073 0.000 1.038 62 S CB -1.820 61.584 63.200 0.340 0.000 0.872 62 S HN 0.237 nan 8.310 nan 0.000 0.456 63 P HA 0.068 nan 4.420 nan 0.000 0.233 63 P C 1.097 178.375 177.300 -0.036 0.000 1.167 63 P CA 0.731 63.757 63.100 -0.125 0.000 0.770 63 P CB -0.056 31.455 31.700 -0.315 0.000 0.837 64 Q N -1.192 118.659 119.800 0.084 0.000 2.424 64 Q HA 0.111 4.451 4.340 -0.000 0.000 0.204 64 Q C 1.233 177.360 176.000 0.212 0.000 0.933 64 Q CA 0.306 56.267 55.803 0.263 0.000 0.929 64 Q CB -0.157 28.716 28.738 0.225 0.000 1.037 64 Q HN 0.307 nan 8.270 nan 0.000 0.511 70 K N 0.916 121.256 120.400 -0.099 0.000 2.555 70 K HA 0.203 4.523 4.320 -0.000 0.000 0.193 70 K C 1.847 178.382 176.600 -0.110 0.000 1.032 70 K CA 0.844 57.049 56.287 -0.137 0.000 1.004 70 K CB -0.236 32.062 32.500 -0.336 0.000 0.804 70 K HN 0.607 nan 8.250 nan 0.000 0.496 71 A N 0.131 122.886 122.820 -0.109 0.000 2.066 71 A HA -0.107 4.213 4.320 -0.000 0.000 0.218 71 A C 0.486 177.839 177.584 -0.384 0.000 1.157 71 A CA 0.686 52.517 52.037 -0.342 0.000 0.670 71 A CB -0.352 18.038 19.000 -1.016 0.000 0.804 71 A HN 0.218 nan 8.150 nan 0.000 0.453 72 Y N 0.136 120.322 120.300 -0.190 0.000 2.812 72 Y HA 0.464 5.014 4.550 -0.000 0.000 0.354 72 Y C -0.437 175.408 175.900 -0.092 0.000 1.276 72 Y CA -0.376 57.654 58.100 -0.115 0.000 1.639 72 Y CB 0.237 38.655 38.460 -0.069 0.000 1.741 72 Y HN -0.058 nan 8.280 nan 0.000 0.479 73 V N 1.723 121.663 119.914 0.043 0.000 2.569 73 V HA 0.228 4.348 4.120 -0.000 0.000 0.301 73 V C -0.230 175.911 176.094 0.078 0.000 1.044 73 V CA -1.692 60.627 62.300 0.032 0.000 0.874 73 V CB 1.986 33.836 31.823 0.045 0.000 1.002 73 V HN 0.366 nan 8.190 nan 0.000 0.424 74 K N 3.506 123.910 120.400 0.007 0.000 2.368 74 K HA 0.344 4.664 4.320 -0.000 0.000 0.282 74 K C -0.930 175.614 176.600 -0.094 0.000 1.035 74 K CA 0.021 56.333 56.287 0.040 0.000 0.973 74 K CB 0.311 32.833 32.500 0.036 0.000 0.957 74 K HN 0.803 nan 8.250 nan 0.000 0.474 75 H N 3.363 122.423 119.070 -0.017 0.000 2.637 75 H HA 0.350 4.905 4.556 -0.000 0.000 0.363 75 H C -2.149 173.140 175.328 -0.064 0.000 1.131 75 H CA -1.593 54.405 56.048 -0.084 0.000 1.183 75 H CB 1.446 31.134 29.762 -0.123 0.000 1.637 75 H HN 0.618 nan 8.280 nan 0.000 0.531 76 P HA 0.091 nan 4.420 nan 0.000 0.272 76 P C 0.254 177.557 177.300 0.005 0.000 1.223 76 P CA -0.338 62.753 63.100 -0.015 0.000 0.784 76 P CB 1.063 32.720 31.700 -0.072 0.000 0.923 77 A N 2.049 124.881 122.820 0.020 0.000 2.070 77 A HA -0.171 4.149 4.320 -0.000 0.000 0.220 77 A C 1.469 179.058 177.584 0.008 0.000 1.159 77 A CA 1.701 53.749 52.037 0.018 0.000 0.656 77 A CB -0.986 18.026 19.000 0.020 0.000 0.800 77 A HN 0.682 nan 8.150 nan 0.000 0.453 78 D N -0.770 119.639 120.400 0.016 0.000 2.340 78 D HA 0.079 4.719 4.640 -0.000 0.000 0.220 78 D C 0.270 176.573 176.300 0.005 0.000 1.039 78 D CA 0.077 54.100 54.000 0.038 0.000 0.866 78 D CB -0.213 40.651 40.800 0.106 0.000 0.913 78 D HN 0.438 nan 8.370 nan 0.000 0.523 79 I N 1.433 121.948 120.570 -0.091 0.000 2.382 79 I HA 0.241 4.411 4.170 -0.000 0.000 0.285 79 I C -2.430 173.581 176.117 -0.176 0.000 1.007 79 I CA -2.419 58.758 61.300 -0.205 0.000 1.142 79 I CB 1.923 39.642 38.000 -0.469 0.000 1.289 79 I HN -0.393 nan 8.210 nan 0.000 0.453 80 P HA -0.074 nan 4.420 nan 0.000 0.261 80 P C -0.459 176.713 177.300 -0.214 0.000 1.183 80 P CA 0.071 63.106 63.100 -0.108 0.000 0.761 80 P CB 0.422 32.097 31.700 -0.041 0.000 0.785 81 D N 2.908 123.144 120.400 -0.274 0.000 2.741 81 D HA -0.010 4.630 4.640 -0.000 0.000 0.233 81 D C 1.002 177.151 176.300 -0.252 0.000 1.160 81 D CA -0.507 53.166 54.000 -0.545 0.000 1.003 81 D CB -0.534 39.958 40.800 -0.513 0.000 1.064 81 D HN 0.304 nan 8.370 nan 0.000 0.503 82 Y N 2.237 122.364 120.300 -0.289 0.000 2.096 82 Y HA -0.331 4.219 4.550 -0.000 0.000 0.276 82 Y C 1.630 177.388 175.900 -0.237 0.000 1.209 82 Y CA 1.933 59.910 58.100 -0.205 0.000 1.137 82 Y CB -0.154 38.202 38.460 -0.173 0.000 0.956 82 Y HN 0.335 nan 8.280 nan 0.000 0.506 83 L N -0.334 120.699 121.223 -0.317 0.000 2.056 83 L HA -0.220 4.119 4.340 -0.000 0.000 0.207 83 L C 2.513 179.301 176.870 -0.138 0.000 1.078 83 L CA 1.732 56.262 54.840 -0.517 0.000 0.749 83 L CB -0.585 41.023 42.059 -0.752 0.000 0.901 83 L HN 0.154 nan 8.230 nan 0.000 0.433 84 K N 0.283 120.642 120.400 -0.068 0.000 2.057 84 K HA -0.102 4.218 4.320 -0.000 0.000 0.206 84 K C 2.123 178.817 176.600 0.157 0.000 1.050 84 K CA 1.024 57.380 56.287 0.116 0.000 0.935 84 K CB -0.184 32.282 32.500 -0.056 0.000 0.715 84 K HN 0.203 nan 8.250 nan 0.000 0.439 85 L N 1.322 122.538 121.223 -0.011 0.000 2.129 85 L HA -0.215 4.125 4.340 -0.000 0.000 0.212 85 L C 2.468 179.304 176.870 -0.056 0.000 1.087 85 L CA 1.402 56.229 54.840 -0.021 0.000 0.757 85 L CB -0.583 41.441 42.059 -0.057 0.000 0.896 85 L HN 0.269 nan 8.230 nan 0.000 0.434 86 S N -1.002 114.590 115.700 -0.179 0.000 2.481 86 S HA -0.033 4.437 4.470 -0.000 0.000 0.231 86 S C 0.658 175.108 174.600 -0.250 0.000 0.996 86 S CA -0.112 57.920 58.200 -0.280 0.000 0.942 86 S CB -0.515 62.416 63.200 -0.449 0.000 0.768 86 S HN 0.121 nan 8.310 nan 0.000 0.520 87 F N 2.801 122.788 119.950 0.061 0.000 2.410 87 F HA 0.367 4.894 4.527 -0.000 0.000 0.334 87 F C -0.899 174.937 175.800 0.059 0.000 1.134 87 F CA -2.069 55.995 58.000 0.107 0.000 1.227 87 F CB 0.509 39.625 39.000 0.193 0.000 1.194 87 F HN -0.035 nan 8.300 nan 0.000 0.571 88 P HA -0.032 nan 4.420 nan 0.000 0.231 88 P C 0.659 178.070 177.300 0.185 0.000 1.168 88 P CA 0.924 64.205 63.100 0.301 0.000 0.779 88 P CB 0.237 32.038 31.700 0.169 0.000 0.844 89 E N 0.555 120.777 120.200 0.036 0.000 2.049 89 E HA 0.083 4.433 4.350 -0.000 0.000 0.198 89 E C 1.456 177.976 176.600 -0.133 0.000 1.007 89 E CA 1.721 58.102 56.400 -0.030 0.000 0.809 89 E CB -0.820 28.849 29.700 -0.051 0.000 0.749 89 E HN 0.364 nan 8.360 nan 0.000 0.450 90 G N -0.839 107.721 108.800 -0.401 0.000 2.447 90 G HA2 0.040 3.999 3.960 -0.000 0.000 0.220 90 G HA3 0.040 3.999 3.960 -0.000 0.000 0.220 90 G C -0.704 174.006 174.900 -0.318 0.000 1.261 90 G CA -0.544 44.118 45.100 -0.731 0.000 1.000 90 G HN 0.420 nan 8.290 nan 0.000 0.515 91 F N -1.975 117.769 119.950 -0.344 0.000 2.745 91 F HA 0.913 5.440 4.527 -0.000 0.000 0.316 91 F C -0.623 175.172 175.800 -0.009 0.000 1.155 91 F CA -1.369 56.533 58.000 -0.162 0.000 0.937 91 F CB 1.291 40.193 39.000 -0.165 0.000 1.361 91 F HN 0.623 nan 8.300 nan 0.000 0.472 92 K N 1.126 121.650 120.400 0.207 0.000 2.395 92 K HA 0.476 4.795 4.320 -0.000 0.000 0.247 92 K C -1.784 175.030 176.600 0.357 0.000 0.973 92 K CA -0.767 55.566 56.287 0.075 0.000 0.828 92 K CB 2.931 35.429 32.500 -0.004 0.000 1.272 92 K HN 0.861 nan 8.250 nan 0.000 0.439 93 W N 0.743 122.077 121.300 0.057 0.000 3.107 93 W HA 0.589 5.249 4.660 -0.000 0.000 0.331 93 W C -1.404 175.045 176.519 -0.117 0.000 1.204 93 W CA -0.610 56.720 57.345 -0.026 0.000 1.184 93 W CB 1.189 30.647 29.460 -0.003 0.000 1.421 93 W HN 0.649 nan 8.180 nan 0.000 0.544 94 E N 2.537 122.784 120.200 0.079 0.000 2.275 94 E HA 0.526 4.876 4.350 -0.000 0.000 0.270 94 E C -1.500 175.127 176.600 0.045 0.000 0.882 94 E CA -0.682 55.696 56.400 -0.038 0.000 0.758 94 E CB 3.099 32.761 29.700 -0.063 0.000 1.195 94 E HN 0.579 nan 8.360 nan 0.000 0.419 95 R N 2.962 123.502 120.500 0.067 0.000 2.771 95 R HA 0.662 5.002 4.340 -0.000 0.000 0.274 95 R C -2.028 174.282 176.300 0.016 0.000 0.987 95 R CA -0.747 55.393 56.100 0.066 0.000 0.908 95 R CB 2.206 32.645 30.300 0.231 0.000 1.213 95 R HN 0.317 nan 8.270 nan 0.000 0.468 96 V N 4.605 124.507 119.914 -0.020 0.000 2.735 96 V HA 0.569 4.689 4.120 -0.000 0.000 0.310 96 V C -1.173 174.879 176.094 -0.069 0.000 1.061 96 V CA -0.757 61.526 62.300 -0.029 0.000 0.913 96 V CB 2.094 33.894 31.823 -0.038 0.000 1.005 96 V HN 0.833 nan 8.190 nan 0.000 0.428 97 M N 6.377 125.931 119.600 -0.076 0.000 2.134 97 M HA 0.540 5.019 4.480 -0.000 0.000 0.310 97 M C -0.836 175.329 176.300 -0.224 0.000 0.966 97 M CA -0.392 54.772 55.300 -0.227 0.000 0.922 97 M CB 1.616 34.052 32.600 -0.273 0.000 1.537 97 M HN 0.522 nan 8.290 nan 0.000 0.424 98 N N 3.630 122.177 118.700 -0.255 0.000 2.589 98 N HA 0.371 5.111 4.740 -0.000 0.000 0.232 98 N C -1.309 174.084 175.510 -0.195 0.000 1.015 98 N CA -0.053 52.907 53.050 -0.151 0.000 0.931 98 N CB 0.779 39.207 38.487 -0.098 0.000 1.150 98 N HN 0.469 nan 8.380 nan 0.000 0.512 99 F N 1.165 121.083 119.950 -0.054 0.000 2.429 99 F HA 0.036 4.562 4.527 -0.000 0.000 0.348 99 F C 2.174 177.937 175.800 -0.062 0.000 1.109 99 F CA -0.420 57.524 58.000 -0.094 0.000 1.232 99 F CB 1.050 40.052 39.000 0.004 0.000 1.157 99 F HN 0.472 nan 8.300 nan 0.000 0.564 100 E N 0.321 120.587 120.200 0.111 0.000 2.219 100 E HA -0.270 4.079 4.350 -0.000 0.000 0.198 100 E C 0.612 177.326 176.600 0.189 0.000 0.998 100 E CA 1.733 58.211 56.400 0.130 0.000 0.818 100 E CB -0.418 29.363 29.700 0.136 0.000 0.741 100 E HN 0.699 nan 8.360 nan 0.000 0.477 101 D N -0.750 119.834 120.400 0.306 0.000 2.358 101 D HA 0.141 4.781 4.640 -0.000 0.000 0.224 101 D C 1.237 177.609 176.300 0.121 0.000 1.123 101 D CA 0.315 54.449 54.000 0.223 0.000 0.833 101 D CB 0.549 41.511 40.800 0.270 0.000 0.946 101 D HN 0.371 nan 8.370 nan 0.000 0.505 102 G N -0.587 108.265 108.800 0.087 0.000 2.194 102 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.236 102 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.236 102 G C 0.717 175.536 174.900 -0.135 0.000 0.987 102 G CA -0.106 44.989 45.100 -0.009 0.000 0.635 102 G HN 0.772 nan 8.290 nan 0.000 0.520 103 G N -0.778 107.882 108.800 -0.234 0.000 2.554 103 G HA2 0.572 4.532 3.960 -0.000 0.000 0.238 103 G HA3 0.572 4.532 3.960 -0.000 0.000 0.238 103 G C -0.245 174.343 174.900 -0.520 0.000 1.259 103 G CA 0.648 45.133 45.100 -1.026 0.000 0.843 103 G HN 1.376 nan 8.290 nan 0.000 0.582 104 V N 1.761 121.336 119.914 -0.565 0.000 2.888 104 V HA 0.643 4.763 4.120 -0.000 0.000 0.309 104 V C -1.019 175.129 176.094 0.090 0.000 1.114 104 V CA -0.612 61.643 62.300 -0.074 0.000 0.940 104 V CB 2.311 34.085 31.823 -0.081 0.000 1.021 104 V HN 0.627 nan 8.190 nan 0.000 0.426 105 V N 5.269 125.314 119.914 0.219 0.000 2.531 105 V HA 0.696 4.816 4.120 -0.000 0.000 0.301 105 V C 0.001 176.160 176.094 0.108 0.000 1.034 105 V CA -0.139 62.297 62.300 0.228 0.000 0.865 105 V CB 2.293 34.334 31.823 0.363 0.000 0.995 105 V HN 1.069 nan 8.190 nan 0.000 0.424 106 T N 1.904 116.496 114.554 0.063 0.000 2.912 106 T HA 0.901 5.251 4.350 -0.000 0.000 0.288 106 T C -0.779 173.922 174.700 0.002 0.000 1.030 106 T CA -0.768 61.343 62.100 0.019 0.000 1.020 106 T CB 2.030 70.892 68.868 -0.010 0.000 1.056 106 T HN 0.371 nan 8.240 nan 0.000 0.480 107 V N 1.598 121.491 119.914 -0.035 0.000 3.049 107 V HA 0.839 4.959 4.120 -0.000 0.000 0.309 107 V C -0.169 175.769 176.094 -0.260 0.000 1.148 107 V CA -0.942 61.279 62.300 -0.133 0.000 0.990 107 V CB 2.380 34.141 31.823 -0.103 0.000 1.039 107 V HN 1.339 nan 8.190 nan 0.000 0.430 108 T N 0.407 114.744 114.554 -0.361 0.000 2.912 108 T HA 0.775 5.124 4.350 -0.000 0.000 0.299 108 T C -1.130 173.215 174.700 -0.591 0.000 1.052 108 T CA -0.699 61.153 62.100 -0.413 0.000 0.996 108 T CB 2.344 71.069 68.868 -0.239 0.000 1.070 108 T HN 0.645 nan 8.240 nan 0.000 0.465 109 Q N 1.265 120.603 119.800 -0.770 0.000 2.377 109 Q HA 0.417 4.757 4.340 -0.000 0.000 0.279 109 Q C -2.204 173.487 176.000 -0.514 0.000 1.049 109 Q CA -0.428 54.888 55.803 -0.812 0.000 0.825 109 Q CB 3.077 30.770 28.738 -1.742 0.000 1.401 109 Q HN 0.962 nan 8.270 nan 0.000 0.404 110 D N 0.093 120.311 120.400 -0.303 0.000 2.498 110 D HA 0.540 5.180 4.640 -0.000 0.000 0.247 110 D C -1.440 174.778 176.300 -0.137 0.000 1.070 110 D CA -0.069 53.811 54.000 -0.199 0.000 0.842 110 D CB 1.513 42.251 40.800 -0.103 0.000 1.361 110 D HN 0.289 nan 8.370 nan 0.000 0.484 111 S N 1.348 116.893 115.700 -0.259 0.000 2.532 111 S HA 0.752 5.222 4.470 -0.000 0.000 0.299 111 S C -1.085 173.525 174.600 0.017 0.000 1.105 111 S CA -0.755 57.384 58.200 -0.102 0.000 1.018 111 S CB 1.398 64.255 63.200 -0.571 0.000 1.021 111 S HN 0.547 nan 8.310 nan 0.000 0.483 112 S N 2.094 117.976 115.700 0.304 0.000 2.671 112 S HA 0.794 5.264 4.470 -0.000 0.000 0.277 112 S C -1.788 173.123 174.600 0.519 0.000 1.165 112 S CA -0.885 57.529 58.200 0.357 0.000 0.822 112 S CB 1.262 64.554 63.200 0.154 0.000 1.150 112 S HN 0.480 nan 8.310 nan 0.000 0.479 113 L N 1.367 122.848 121.223 0.429 0.000 2.343 113 L HA 0.612 4.952 4.340 -0.000 0.000 0.278 113 L C -1.188 175.739 176.870 0.094 0.000 0.996 113 L CA -0.391 54.579 54.840 0.216 0.000 0.831 113 L CB 0.778 42.935 42.059 0.164 0.000 1.232 113 L HN 0.930 nan 8.230 nan 0.000 0.413 114 Q N 3.970 123.791 119.800 0.034 0.000 2.337 114 Q HA 0.445 4.785 4.340 -0.000 0.000 0.270 114 Q C -0.849 175.141 176.000 -0.016 0.000 1.043 114 Q CA -0.677 55.137 55.803 0.019 0.000 0.794 114 Q CB 1.919 30.677 28.738 0.032 0.000 1.281 114 Q HN 0.628 nan 8.270 nan 0.000 0.446 115 D N 1.683 122.073 120.400 -0.016 0.000 2.723 115 D HA -0.192 4.448 4.640 -0.000 0.000 0.236 115 D C 0.683 176.953 176.300 -0.050 0.000 1.138 115 D CA 1.645 55.631 54.000 -0.024 0.000 0.676 115 D CB -1.183 39.609 40.800 -0.013 0.000 1.069 115 D HN 1.119 nan 8.370 nan 0.000 0.430 116 G N -0.405 108.347 108.800 -0.081 0.000 2.166 116 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.260 116 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.260 116 G C 0.067 174.839 174.900 -0.213 0.000 0.986 116 G CA 0.866 45.886 45.100 -0.134 0.000 0.683 116 G HN 0.528 nan 8.290 nan 0.000 0.527 117 E N -1.153 118.926 120.200 -0.203 0.000 2.288 117 E HA 0.574 4.924 4.350 -0.000 0.000 0.268 117 E C -0.501 175.961 176.600 -0.231 0.000 0.885 117 E CA -1.008 55.258 56.400 -0.224 0.000 0.767 117 E CB 1.320 30.967 29.700 -0.088 0.000 1.220 117 E HN 0.126 nan 8.360 nan 0.000 0.427 118 F N 1.788 121.686 119.950 -0.087 0.000 2.429 118 F HA 0.216 4.743 4.527 -0.000 0.000 0.348 118 F C 0.496 176.159 175.800 -0.227 0.000 1.109 118 F CA -0.419 57.478 58.000 -0.171 0.000 1.232 118 F CB 0.625 39.461 39.000 -0.273 0.000 1.157 118 F HN 0.130 nan 8.300 nan 0.000 0.564 119 I N 4.013 124.606 120.570 0.038 0.000 2.410 119 I HA 0.234 4.404 4.170 -0.000 0.000 0.286 119 I C -0.961 175.210 176.117 0.091 0.000 1.009 119 I CA -1.112 60.198 61.300 0.016 0.000 1.111 119 I CB 0.982 39.032 38.000 0.084 0.000 1.262 119 I HN 0.373 nan 8.210 nan 0.000 0.443 120 Y N 3.683 124.089 120.300 0.176 0.000 2.352 120 Y HA 0.471 5.021 4.550 -0.000 0.000 0.339 120 Y C 0.324 176.282 175.900 0.096 0.000 0.992 120 Y CA -1.379 56.776 58.100 0.092 0.000 1.100 120 Y CB 1.693 40.198 38.460 0.075 0.000 1.192 120 Y HN 0.245 nan 8.280 nan 0.000 0.458 121 K N 2.460 122.977 120.400 0.194 0.000 2.535 121 K HA 0.744 5.064 4.320 -0.000 0.000 0.253 121 K C -1.034 175.568 176.600 0.003 0.000 0.953 121 K CA -0.787 55.580 56.287 0.134 0.000 0.863 121 K CB 1.660 34.216 32.500 0.093 0.000 1.111 121 K HN 0.467 nan 8.250 nan 0.000 0.431 122 V N 1.798 121.703 119.914 -0.014 0.000 2.628 122 V HA 0.581 4.701 4.120 -0.000 0.000 0.306 122 V C -0.338 175.679 176.094 -0.130 0.000 1.045 122 V CA -1.178 61.040 62.300 -0.136 0.000 0.905 122 V CB 1.857 33.626 31.823 -0.090 0.000 0.997 122 V HN 0.725 nan 8.190 nan 0.000 0.436 123 K N 2.607 122.901 120.400 -0.176 0.000 2.463 123 K HA 0.763 5.083 4.320 -0.000 0.000 0.255 123 K C -1.588 174.931 176.600 -0.134 0.000 0.942 123 K CA -0.618 55.581 56.287 -0.146 0.000 0.814 123 K CB 2.473 34.895 32.500 -0.129 0.000 1.122 123 K HN 0.466 nan 8.250 nan 0.000 0.425 124 V N 3.374 123.229 119.914 -0.098 0.000 2.540 124 V HA 0.505 4.625 4.120 -0.000 0.000 0.302 124 V C -0.455 175.638 176.094 -0.002 0.000 1.035 124 V CA -0.965 61.326 62.300 -0.014 0.000 0.873 124 V CB 1.701 33.589 31.823 0.107 0.000 0.992 124 V HN 0.628 nan 8.190 nan 0.000 0.428 125 R N 2.840 123.354 120.500 0.023 0.000 2.473 125 R HA 0.629 4.968 4.340 -0.000 0.000 0.303 125 R C -0.076 176.268 176.300 0.073 0.000 1.002 125 R CA -0.398 55.721 56.100 0.031 0.000 0.884 125 R CB 1.917 32.218 30.300 0.002 0.000 1.173 125 R HN 0.922 nan 8.270 nan 0.000 0.464 126 G N 1.025 109.882 108.800 0.095 0.000 2.452 126 G HA2 0.715 4.675 3.960 -0.000 0.000 0.324 126 G HA3 0.715 4.675 3.960 -0.000 0.000 0.324 126 G C -0.793 174.198 174.900 0.151 0.000 1.214 126 G CA -0.227 44.990 45.100 0.196 0.000 0.947 126 G HN 0.411 nan 8.290 nan 0.000 0.478 127 T N -1.017 113.582 114.554 0.075 0.000 2.769 127 T HA 0.408 4.758 4.350 -0.000 0.000 0.306 127 T C 0.186 174.760 174.700 -0.210 0.000 1.400 127 T CA -0.710 61.388 62.100 -0.002 0.000 1.007 127 T CB 1.529 70.383 68.868 -0.022 0.000 1.392 127 T HN 0.732 nan 8.240 nan 0.000 0.500 128 N N -0.739 117.895 118.700 -0.110 0.000 2.741 128 N HA -0.161 4.578 4.740 -0.000 0.000 0.250 128 N C -1.128 174.253 175.510 -0.216 0.000 1.115 128 N CA 0.381 53.344 53.050 -0.144 0.000 0.724 128 N CB -1.722 36.669 38.487 -0.159 0.000 1.090 128 N HN 0.599 nan 8.380 nan 0.000 0.558 129 F N 0.807 120.753 119.950 -0.006 0.000 2.445 129 F HA 0.328 4.855 4.527 -0.000 0.000 0.359 129 F C -1.310 174.477 175.800 -0.021 0.000 1.101 129 F CA -1.690 56.298 58.000 -0.021 0.000 1.177 129 F CB 0.674 39.630 39.000 -0.073 0.000 1.110 129 F HN -0.039 nan 8.300 nan 0.000 0.522 130 P HA -0.069 nan 4.420 nan 0.000 0.262 130 P C 0.611 177.946 177.300 0.060 0.000 1.182 130 P CA 0.327 63.467 63.100 0.068 0.000 0.761 130 P CB 0.707 32.434 31.700 0.046 0.000 0.795 131 S N 1.664 117.388 115.700 0.040 0.000 2.387 131 S HA -0.201 4.269 4.470 -0.000 0.000 0.230 131 S C 0.921 175.521 174.600 0.000 0.000 1.035 131 S CA 1.576 59.792 58.200 0.027 0.000 1.014 131 S CB -0.594 62.618 63.200 0.021 0.000 0.836 131 S HN 0.427 nan 8.310 nan 0.000 0.466 132 D N 1.623 122.017 120.400 -0.010 0.000 2.368 132 D HA 0.322 4.962 4.640 -0.000 0.000 0.218 132 D C 0.942 177.204 176.300 -0.063 0.000 1.112 132 D CA 0.296 54.276 54.000 -0.034 0.000 0.834 132 D CB 0.021 40.805 40.800 -0.027 0.000 0.953 132 D HN 0.500 nan 8.370 nan 0.000 0.505 133 G N 1.995 110.755 108.800 -0.068 0.000 2.621 133 G HA2 0.183 4.142 3.960 -0.000 0.000 0.271 133 G HA3 0.183 4.142 3.960 -0.000 0.000 0.271 133 G C -1.252 173.515 174.900 -0.222 0.000 1.236 133 G CA -0.820 44.197 45.100 -0.139 0.000 0.958 133 G HN -0.118 nan 8.290 nan 0.000 0.512 134 P HA -0.125 nan 4.420 nan 0.000 0.215 134 P C 1.988 179.066 177.300 -0.370 0.000 1.153 134 P CA 0.993 63.846 63.100 -0.412 0.000 0.853 134 P CB 0.013 31.326 31.700 -0.646 0.000 0.788 135 V N -0.084 119.575 119.914 -0.424 0.000 2.270 135 V HA -0.201 3.919 4.120 -0.000 0.000 0.245 135 V C 2.670 178.603 176.094 -0.268 0.000 1.043 135 V CA 1.812 63.868 62.300 -0.406 0.000 1.014 135 V CB -1.174 30.210 31.823 -0.731 0.000 0.645 135 V HN 0.018 nan 8.190 nan 0.000 0.447 136 M N -0.639 118.846 119.600 -0.191 0.000 2.319 136 M HA -0.019 4.461 4.480 -0.000 0.000 0.265 136 M C 1.880 178.121 176.300 -0.098 0.000 1.068 136 M CA 1.202 56.447 55.300 -0.091 0.000 1.118 136 M CB -0.941 31.646 32.600 -0.021 0.000 1.395 136 M HN 0.322 nan 8.290 nan 0.000 0.435 137 Q N 0.711 120.434 119.800 -0.129 0.000 2.360 137 Q HA 0.108 4.447 4.340 -0.000 0.000 0.202 137 Q C -0.085 175.830 176.000 -0.142 0.000 0.915 137 Q CA 0.052 55.784 55.803 -0.118 0.000 0.943 137 Q CB 0.066 28.737 28.738 -0.113 0.000 1.064 137 Q HN 0.457 nan 8.270 nan 0.000 0.511 138 K N 1.185 121.476 120.400 -0.181 0.000 3.278 138 K HA -0.162 4.158 4.320 -0.000 0.000 0.270 138 K C -0.094 176.398 176.600 -0.180 0.000 0.955 138 K CA 0.376 56.536 56.287 -0.211 0.000 0.723 138 K CB -0.510 31.860 32.500 -0.217 0.000 1.382 138 K HN 0.043 nan 8.250 nan 0.000 0.461 139 K N -0.146 120.142 120.400 -0.187 0.000 2.514 139 K HA 0.049 4.369 4.320 -0.000 0.000 0.207 139 K C 0.544 177.049 176.600 -0.159 0.000 1.035 139 K CA 0.162 56.358 56.287 -0.153 0.000 1.113 139 K CB 0.771 33.181 32.500 -0.149 0.000 0.846 139 K HN 0.476 nan 8.250 nan 0.000 0.491 140 T N -1.782 112.661 114.554 -0.185 0.000 2.934 140 T HA 0.616 4.966 4.350 -0.000 0.000 0.283 140 T C 0.511 175.133 174.700 -0.129 0.000 1.005 140 T CA -0.711 61.284 62.100 -0.174 0.000 1.041 140 T CB 1.410 70.140 68.868 -0.230 0.000 1.042 140 T HN 0.034 nan 8.240 nan 0.000 0.505 141 M N 1.750 121.287 119.600 -0.104 0.000 3.287 141 M HA 0.436 4.916 4.480 -0.000 0.000 0.336 141 M C 0.517 176.801 176.300 -0.028 0.000 1.573 141 M CA -0.378 54.898 55.300 -0.040 0.000 0.609 141 M CB 0.783 33.378 32.600 -0.008 0.000 1.421 141 M HN 1.307 nan 8.290 nan 0.000 0.476 142 G N 0.229 108.983 108.800 -0.077 0.000 2.755 142 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.686 142 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.686 142 G C -1.244 173.605 174.900 -0.085 0.000 1.427 142 G CA -1.008 44.076 45.100 -0.027 0.000 0.873 142 G HN 0.556 nan 8.290 nan 0.000 0.580 143 W N 0.904 122.277 121.300 0.122 0.000 2.313 143 W HA 0.574 5.234 4.660 -0.000 0.000 0.328 143 W C 0.864 177.435 176.519 0.085 0.000 1.197 143 W CA -0.562 56.845 57.345 0.104 0.000 1.235 143 W CB 0.746 30.259 29.460 0.089 0.000 1.158 143 W HN 0.504 nan 8.180 nan 0.000 0.578 144 E N 1.269 121.668 120.200 0.331 0.000 2.374 144 E HA 0.357 4.707 4.350 -0.000 0.000 0.260 144 E C 0.155 176.869 176.600 0.191 0.000 1.101 144 E CA -0.315 56.209 56.400 0.207 0.000 0.907 144 E CB 0.747 30.540 29.700 0.156 0.000 1.014 144 E HN 0.489 nan 8.360 nan 0.000 0.427 145 A N 1.687 124.581 122.820 0.122 0.000 2.520 145 A HA 0.213 4.533 4.320 -0.000 0.000 0.235 145 A C 0.068 177.680 177.584 0.047 0.000 1.065 145 A CA 0.173 52.256 52.037 0.076 0.000 0.764 145 A CB 0.205 19.238 19.000 0.055 0.000 1.002 145 A HN 0.451 nan 8.150 nan 0.000 0.502 146 S N -0.146 115.555 115.700 0.000 0.000 2.638 146 S HA 0.710 5.180 4.470 -0.000 0.000 0.302 146 S C -0.253 174.315 174.600 -0.053 0.000 1.096 146 S CA -0.507 57.671 58.200 -0.037 0.000 0.953 146 S CB 1.760 64.900 63.200 -0.099 0.000 1.107 146 S HN 0.946 nan 8.310 nan 0.000 0.503 147 S N 1.106 116.768 115.700 -0.063 0.000 2.746 147 S HA 0.281 4.751 4.470 -0.000 0.000 0.273 147 S C -1.134 173.412 174.600 -0.089 0.000 1.172 147 S CA -0.583 57.576 58.200 -0.069 0.000 1.116 147 S CB 0.501 63.674 63.200 -0.045 0.000 1.057 147 S HN 0.682 nan 8.310 nan 0.000 0.483 148 E N 3.088 123.214 120.200 -0.123 0.000 2.229 148 E HA 0.229 4.579 4.350 -0.000 0.000 0.283 148 E C -0.005 176.504 176.600 -0.152 0.000 1.030 148 E CA -0.551 55.766 56.400 -0.138 0.000 0.836 148 E CB 0.655 30.251 29.700 -0.173 0.000 1.068 148 E HN 0.565 nan 8.360 nan 0.000 0.401 149 R N 5.776 126.221 120.500 -0.090 0.000 2.216 149 R HA 0.160 4.500 4.340 -0.000 0.000 0.332 149 R C -0.545 175.738 176.300 -0.029 0.000 1.056 149 R CA -0.404 55.666 56.100 -0.051 0.000 0.901 149 R CB 0.367 30.675 30.300 0.013 0.000 1.039 149 R HN 0.490 nan 8.270 nan 0.000 0.456 150 M N 5.778 125.260 119.600 -0.197 0.000 2.404 150 M HA 0.342 4.821 4.480 -0.000 0.000 0.338 150 M C -0.928 175.355 176.300 -0.029 0.000 1.150 150 M CA -0.796 54.313 55.300 -0.318 0.000 1.016 150 M CB 1.158 33.222 32.600 -0.893 0.000 1.672 150 M HN 0.613 nan 8.290 nan 0.000 0.448 151 Y N -0.174 120.044 120.300 -0.137 0.000 2.573 151 Y HA 0.711 5.261 4.550 -0.000 0.000 0.328 151 Y C -3.257 172.602 175.900 -0.068 0.000 1.170 151 Y CA -2.207 55.852 58.100 -0.068 0.000 1.078 151 Y CB 0.686 39.113 38.460 -0.056 0.000 1.341 151 Y HN 0.447 nan 8.280 nan 0.000 0.459 152 P HA 0.334 nan 4.420 nan 0.000 0.279 152 P C -1.172 176.148 177.300 0.033 0.000 1.239 152 P CA 0.049 63.112 63.100 -0.062 0.000 0.789 152 P CB 2.123 33.794 31.700 -0.047 0.000 0.933 153 E N 1.322 121.503 120.200 -0.032 0.000 2.354 153 E HA 0.157 4.506 4.350 -0.000 0.000 0.283 153 E C -0.872 175.724 176.600 -0.007 0.000 0.938 153 E CA -0.467 55.952 56.400 0.031 0.000 0.777 153 E CB 0.810 30.574 29.700 0.107 0.000 1.222 153 E HN 0.335 nan 8.360 nan 0.000 0.423 154 D N 2.954 123.359 120.400 0.008 0.000 2.811 154 D HA -0.224 4.416 4.640 -0.000 0.000 0.231 154 D C 0.639 176.937 176.300 -0.004 0.000 1.157 154 D CA 1.676 55.678 54.000 0.003 0.000 0.716 154 D CB -1.367 39.436 40.800 0.005 0.000 1.077 154 D HN 1.023 nan 8.370 nan 0.000 0.428 155 G N -1.374 107.418 108.800 -0.015 0.000 2.160 155 G HA2 -0.002 3.958 3.960 -0.000 0.000 0.251 155 G HA3 -0.002 3.958 3.960 -0.000 0.000 0.251 155 G C 0.293 175.180 174.900 -0.021 0.000 1.008 155 G CA 0.792 45.884 45.100 -0.014 0.000 0.724 155 G HN 1.242 nan 8.290 nan 0.000 0.514 156 A N -1.321 121.461 122.820 -0.064 0.000 2.485 156 A HA 0.922 5.242 4.320 -0.000 0.000 0.292 156 A C -0.693 176.765 177.584 -0.211 0.000 1.147 156 A CA -0.522 51.471 52.037 -0.075 0.000 0.750 156 A CB 1.670 20.667 19.000 -0.006 0.000 1.331 156 A HN 1.499 nan 8.150 nan 0.000 0.419 157 L N 0.529 121.617 121.223 -0.226 0.000 2.282 157 L HA 0.583 4.923 4.340 -0.000 0.000 0.288 157 L C -0.279 176.514 176.870 -0.129 0.000 1.033 157 L CA 0.080 54.758 54.840 -0.270 0.000 0.807 157 L CB 0.742 42.602 42.059 -0.331 0.000 1.209 157 L HN 0.647 nan 8.230 nan 0.000 0.423 158 K N 3.354 123.529 120.400 -0.375 0.000 2.208 158 K HA 0.841 5.161 4.320 -0.000 0.000 0.247 158 K C -0.571 175.745 176.600 -0.474 0.000 0.953 158 K CA -0.877 55.128 56.287 -0.471 0.000 0.837 158 K CB 2.010 34.048 32.500 -0.769 0.000 1.131 158 K HN 0.832 nan 8.250 nan 0.000 0.431 159 G N 1.034 109.709 108.800 -0.208 0.000 2.638 159 G HA2 0.464 4.423 3.960 -0.000 0.000 0.302 159 G HA3 0.464 4.423 3.960 -0.000 0.000 0.302 159 G C -1.572 173.297 174.900 -0.052 0.000 1.365 159 G CA -0.451 44.594 45.100 -0.093 0.000 0.987 159 G HN 0.657 nan 8.290 nan 0.000 0.495 160 E N 1.172 121.375 120.200 0.005 0.000 2.321 160 E HA 0.706 5.056 4.350 -0.000 0.000 0.278 160 E C -0.765 175.817 176.600 -0.030 0.000 0.902 160 E CA -0.959 55.446 56.400 0.008 0.000 0.758 160 E CB 2.166 31.922 29.700 0.093 0.000 1.213 160 E HN 0.757 nan 8.360 nan 0.000 0.426 161 M N 1.007 120.567 119.600 -0.065 0.000 2.732 161 M HA 0.463 4.942 4.480 -0.000 0.000 0.272 161 M C -1.890 174.358 176.300 -0.087 0.000 1.203 161 M CA -1.126 54.128 55.300 -0.077 0.000 0.841 161 M CB 2.281 34.819 32.600 -0.103 0.000 1.685 161 M HN 0.442 nan 8.290 nan 0.000 0.492 162 K N 2.421 122.779 120.400 -0.069 0.000 2.293 162 K HA 0.681 5.001 4.320 -0.000 0.000 0.267 162 K C -1.488 175.087 176.600 -0.041 0.000 1.010 162 K CA -0.352 55.897 56.287 -0.063 0.000 0.875 162 K CB 1.271 33.745 32.500 -0.042 0.000 1.106 162 K HN 0.861 nan 8.250 nan 0.000 0.450 163 M N 3.694 123.272 119.600 -0.037 0.000 2.423 163 M HA 0.427 4.907 4.480 -0.000 0.000 0.335 163 M C -0.266 176.218 176.300 0.306 0.000 1.177 163 M CA -0.619 54.719 55.300 0.064 0.000 1.038 163 M CB 1.809 34.300 32.600 -0.181 0.000 1.641 163 M HN 0.367 nan 8.290 nan 0.000 0.455 164 R N 2.390 123.142 120.500 0.421 0.000 2.476 164 R HA 0.584 4.924 4.340 -0.000 0.000 0.305 164 R C -1.393 175.084 176.300 0.295 0.000 0.965 164 R CA -0.669 55.628 56.100 0.328 0.000 0.867 164 R CB 1.599 31.994 30.300 0.159 0.000 1.176 164 R HN 0.662 nan 8.270 nan 0.000 0.447 165 L N 3.641 124.878 121.223 0.024 0.000 2.305 165 L HA 0.370 4.710 4.340 -0.000 0.000 0.281 165 L C 0.556 177.421 176.870 -0.008 0.000 1.085 165 L CA -0.441 54.225 54.840 -0.289 0.000 0.813 165 L CB 0.828 42.611 42.059 -0.460 0.000 1.157 165 L HN 0.382 nan 8.230 nan 0.000 0.436 166 R N 2.839 123.318 120.500 -0.036 0.000 2.490 166 R HA 0.379 4.719 4.340 -0.000 0.000 0.280 166 R C -0.849 175.445 176.300 -0.009 0.000 1.077 166 R CA -0.813 55.307 56.100 0.033 0.000 1.065 166 R CB 0.823 31.143 30.300 0.033 0.000 1.003 166 R HN 0.275 nan 8.270 nan 0.000 0.470 167 L N 2.752 123.978 121.223 0.006 0.000 2.344 167 L HA 0.260 4.600 4.340 -0.000 0.000 0.272 167 L C 1.367 178.217 176.870 -0.034 0.000 1.035 167 L CA -0.174 54.642 54.840 -0.040 0.000 0.807 167 L CB 1.412 43.437 42.059 -0.058 0.000 1.237 167 L HN 0.560 nan 8.230 nan 0.000 0.442 168 K N 1.363 121.732 120.400 -0.051 0.000 1.970 168 K HA -0.212 4.107 4.320 -0.000 0.000 0.225 168 K C 1.516 178.101 176.600 -0.025 0.000 1.045 168 K CA 2.037 58.303 56.287 -0.034 0.000 1.002 168 K CB -0.541 31.933 32.500 -0.043 0.000 0.743 168 K HN 0.854 nan 8.250 nan 0.000 0.445 169 D N 0.765 121.145 120.400 -0.034 0.000 2.263 169 D HA -0.135 4.505 4.640 -0.000 0.000 0.193 169 D C 0.912 177.201 176.300 -0.017 0.000 1.013 169 D CA 1.945 55.929 54.000 -0.027 0.000 0.892 169 D CB -0.432 40.346 40.800 -0.038 0.000 0.909 169 D HN 0.595 nan 8.370 nan 0.000 0.449 170 G N -3.922 104.868 108.800 -0.017 0.000 2.334 170 G HA2 0.584 4.544 3.960 -0.000 0.000 0.566 170 G HA3 0.584 4.544 3.960 -0.000 0.000 0.566 170 G C 0.353 175.240 174.900 -0.022 0.000 1.413 170 G CA 0.397 45.497 45.100 0.000 0.000 0.993 170 G HN 2.122 nan 8.290 nan 0.000 0.642 171 G N 0.004 108.806 108.800 0.002 0.000 2.566 171 G HA2 0.588 4.548 3.960 -0.000 0.000 0.599 171 G HA3 0.588 4.548 3.960 -0.000 0.000 0.599 171 G C -0.557 174.307 174.900 -0.060 0.000 1.292 171 G CA 0.470 45.500 45.100 -0.117 0.000 0.922 171 G HN 2.948 nan 8.290 nan 0.000 0.514 172 H N -2.221 116.890 119.070 0.069 0.000 2.990 172 H HA 0.666 5.222 4.556 -0.000 0.000 0.336 172 H C -1.991 173.447 175.328 0.184 0.000 1.306 172 H CA -0.804 55.303 56.048 0.098 0.000 1.118 172 H CB 1.949 31.764 29.762 0.088 0.000 1.856 172 H HN 1.293 nan 8.280 nan 0.000 0.538 173 Y N 1.642 122.042 120.300 0.168 0.000 2.322 173 Y HA 0.322 4.872 4.550 -0.000 0.000 0.324 173 Y C -1.511 174.543 175.900 0.256 0.000 1.027 173 Y CA -0.940 57.252 58.100 0.153 0.000 1.179 173 Y CB 1.145 39.630 38.460 0.041 0.000 1.136 173 Y HN 0.634 nan 8.280 nan 0.000 0.449 174 D N 3.826 124.259 120.400 0.055 0.000 2.388 174 D HA 0.795 5.435 4.640 -0.000 0.000 0.254 174 D C -0.920 175.317 176.300 -0.105 0.000 1.111 174 D CA -0.077 53.936 54.000 0.020 0.000 0.993 174 D CB 1.817 42.654 40.800 0.062 0.000 1.118 174 D HN 0.684 nan 8.370 nan 0.000 0.502 175 A N 0.563 123.310 122.820 -0.121 0.000 2.547 175 A HA 0.448 4.768 4.320 -0.000 0.000 0.297 175 A C -1.135 176.305 177.584 -0.241 0.000 1.056 175 A CA -0.757 51.061 52.037 -0.364 0.000 0.688 175 A CB 1.495 19.885 19.000 -1.017 0.000 1.282 175 A HN 0.301 nan 8.150 nan 0.000 0.400 176 E N 1.192 121.256 120.200 -0.226 0.000 2.146 176 E HA 0.485 4.835 4.350 -0.000 0.000 0.282 176 E C -0.929 175.560 176.600 -0.185 0.000 0.989 176 E CA -0.274 56.033 56.400 -0.155 0.000 0.799 176 E CB 1.800 31.437 29.700 -0.105 0.000 1.088 176 E HN 0.388 nan 8.360 nan 0.000 0.397 177 V N 3.941 123.757 119.914 -0.164 0.000 2.495 177 V HA 0.407 4.527 4.120 -0.000 0.000 0.298 177 V C -0.067 175.957 176.094 -0.116 0.000 1.031 177 V CA -0.850 61.351 62.300 -0.165 0.000 0.871 177 V CB 1.706 33.402 31.823 -0.211 0.000 0.988 177 V HN 0.446 nan 8.190 nan 0.000 0.432 178 K N 2.842 123.180 120.400 -0.103 0.000 2.471 178 K HA 0.735 5.055 4.320 -0.000 0.000 0.252 178 K C -1.108 175.424 176.600 -0.114 0.000 0.938 178 K CA -0.591 55.646 56.287 -0.084 0.000 0.796 178 K CB 2.467 34.934 32.500 -0.054 0.000 1.161 178 K HN 0.670 nan 8.250 nan 0.000 0.425 179 T N 1.153 115.606 114.554 -0.168 0.000 2.893 179 T HA 0.377 4.727 4.350 -0.000 0.000 0.293 179 T C -0.614 173.858 174.700 -0.380 0.000 1.027 179 T CA -0.584 61.332 62.100 -0.308 0.000 0.988 179 T CB 1.873 70.418 68.868 -0.539 0.000 1.043 179 T HN 0.373 nan 8.240 nan 0.000 0.461 180 T N 2.871 117.211 114.554 -0.357 0.000 2.792 180 T HA 0.542 4.892 4.350 -0.000 0.000 0.280 180 T C -1.270 173.273 174.700 -0.262 0.000 0.990 180 T CA -0.498 61.460 62.100 -0.237 0.000 0.960 180 T CB 0.335 69.141 68.868 -0.103 0.000 0.939 180 T HN 0.434 nan 8.240 nan 0.000 0.439 181 Y N 2.496 122.831 120.300 0.060 0.000 2.328 181 Y HA 0.654 5.204 4.550 -0.000 0.000 0.336 181 Y C 0.021 176.053 175.900 0.220 0.000 0.960 181 Y CA -1.218 56.981 58.100 0.165 0.000 1.134 181 Y CB 1.631 40.096 38.460 0.008 0.000 1.166 181 Y HN 0.494 nan 8.280 nan 0.000 0.464 182 M N 3.644 123.474 119.600 0.384 0.000 2.093 182 M HA 0.770 5.250 4.480 -0.000 0.000 0.297 182 M C -0.948 175.497 176.300 0.242 0.000 0.938 182 M CA -0.609 54.875 55.300 0.307 0.000 0.920 182 M CB 0.899 33.606 32.600 0.178 0.000 1.517 182 M HN 0.657 nan 8.290 nan 0.000 0.427 183 A N 4.297 127.191 122.820 0.122 0.000 2.425 183 A HA 0.321 4.641 4.320 -0.000 0.000 0.242 183 A C 0.620 178.192 177.584 -0.020 0.000 1.077 183 A CA -0.157 51.806 52.037 -0.123 0.000 0.781 183 A CB 0.342 18.994 19.000 -0.580 0.000 1.020 183 A HN 0.992 nan 8.150 nan 0.000 0.494 184 K N 0.157 120.527 120.400 -0.050 0.000 2.365 184 K HA -0.066 4.254 4.320 -0.000 0.000 0.199 184 K C 0.627 177.209 176.600 -0.030 0.000 1.045 184 K CA 1.419 57.687 56.287 -0.032 0.000 0.962 184 K CB -0.041 32.428 32.500 -0.051 0.000 0.759 184 K HN 0.751 nan 8.250 nan 0.000 0.469 185 K N 0.389 120.757 120.400 -0.053 0.000 2.385 185 K HA 0.298 4.618 4.320 -0.000 0.000 0.248 185 K C -2.830 173.762 176.600 -0.013 0.000 0.955 185 K CA -1.952 54.319 56.287 -0.028 0.000 0.816 185 K CB 1.844 34.324 32.500 -0.033 0.000 1.250 185 K HN -0.313 nan 8.250 nan 0.000 0.434 186 P HA 0.019 nan 4.420 nan 0.000 0.226 186 P C 0.453 177.799 177.300 0.077 0.000 1.783 186 P CA -0.328 62.815 63.100 0.071 0.000 0.980 186 P CB -0.233 31.502 31.700 0.057 0.000 1.967 187 V N -1.074 118.874 119.914 0.056 0.000 3.319 187 V HA 0.165 4.284 4.120 -0.000 0.000 0.303 187 V C 0.724 176.932 176.094 0.190 0.000 1.094 187 V CA -0.889 61.443 62.300 0.054 0.000 1.106 187 V CB 0.017 31.806 31.823 -0.057 0.000 1.099 187 V HN 0.230 nan 8.190 nan 0.000 0.476 188 Q N 1.108 120.992 119.800 0.141 0.000 2.242 188 Q HA 0.203 4.543 4.340 -0.000 0.000 0.284 188 Q C -0.577 175.524 176.000 0.168 0.000 1.130 188 Q CA 0.005 55.885 55.803 0.129 0.000 0.940 188 Q CB 0.084 28.860 28.738 0.064 0.000 1.146 188 Q HN 0.717 nan 8.270 nan 0.000 0.388 189 L N 7.612 128.858 121.223 0.037 0.000 2.439 189 L HA 0.288 4.628 4.340 -0.000 0.000 0.269 189 L C -1.658 175.163 176.870 -0.080 0.000 1.179 189 L CA -1.436 53.296 54.840 -0.180 0.000 0.828 189 L CB 0.330 42.243 42.059 -0.244 0.000 1.106 189 L HN 0.674 nan 8.230 nan 0.000 0.467 190 P HA 0.267 nan 4.420 nan 0.000 0.297 190 P C -0.377 176.946 177.300 0.039 0.000 1.307 190 P CA -0.419 62.677 63.100 -0.006 0.000 0.773 190 P CB 0.820 32.540 31.700 0.033 0.000 1.265 191 G N -1.361 107.493 108.800 0.090 0.000 2.583 191 G HA2 0.531 4.490 3.960 -0.000 0.000 0.280 191 G HA3 0.531 4.490 3.960 -0.000 0.000 0.280 191 G C -0.623 174.407 174.900 0.218 0.000 1.376 191 G CA -0.530 44.641 45.100 0.118 0.000 1.043 191 G HN 0.623 nan 8.290 nan 0.000 0.538 192 A N -0.986 121.951 122.820 0.195 0.000 2.462 192 A HA 0.639 4.959 4.320 -0.000 0.000 0.243 192 A C -0.410 177.360 177.584 0.310 0.000 1.076 192 A CA 0.310 52.475 52.037 0.213 0.000 0.773 192 A CB -0.341 18.738 19.000 0.131 0.000 1.010 192 A HN 1.551 nan 8.150 nan 0.000 0.493 193 Y N -0.615 119.715 120.300 0.050 0.000 2.914 193 Y HA 0.752 5.302 4.550 -0.000 0.000 0.327 193 Y C -1.210 174.684 175.900 -0.010 0.000 1.440 193 Y CA -1.487 56.621 58.100 0.013 0.000 1.086 193 Y CB 0.972 39.404 38.460 -0.046 0.000 1.544 193 Y HN 0.429 nan 8.280 nan 0.000 0.442 194 K N 0.781 121.184 120.400 0.006 0.000 2.375 194 K HA 0.593 4.913 4.320 -0.000 0.000 0.249 194 K C -1.586 174.953 176.600 -0.101 0.000 0.942 194 K CA -0.872 55.337 56.287 -0.130 0.000 0.806 194 K CB 2.174 34.652 32.500 -0.037 0.000 1.227 194 K HN 0.826 nan 8.250 nan 0.000 0.430 195 T N 1.692 116.132 114.554 -0.189 0.000 2.815 195 T HA 0.259 4.609 4.350 -0.000 0.000 0.289 195 T C -0.888 173.740 174.700 -0.121 0.000 1.000 195 T CA -0.770 61.243 62.100 -0.146 0.000 0.958 195 T CB 0.914 69.660 68.868 -0.204 0.000 0.944 195 T HN 0.226 nan 8.240 nan 0.000 0.442 196 D N 3.208 123.556 120.400 -0.087 0.000 2.277 196 D HA 0.478 5.118 4.640 -0.000 0.000 0.249 196 D C -0.095 176.161 176.300 -0.073 0.000 1.134 196 D CA -0.085 53.876 54.000 -0.066 0.000 0.863 196 D CB 1.307 42.085 40.800 -0.037 0.000 1.143 196 D HN 0.423 nan 8.370 nan 0.000 0.458 197 I N 1.428 121.954 120.570 -0.073 0.000 2.582 197 I HA 0.311 4.481 4.170 -0.000 0.000 0.292 197 I C -0.102 175.988 176.117 -0.045 0.000 1.066 197 I CA -0.772 60.478 61.300 -0.083 0.000 1.053 197 I CB 2.345 40.268 38.000 -0.128 0.000 1.241 197 I HN -0.066 nan 8.210 nan 0.000 0.421 198 K N 6.469 126.850 120.400 -0.031 0.000 2.507 198 K HA 0.597 4.916 4.320 -0.000 0.000 0.252 198 K C -1.857 174.756 176.600 0.022 0.000 0.943 198 K CA -0.524 55.780 56.287 0.029 0.000 0.808 198 K CB 1.902 34.447 32.500 0.075 0.000 1.142 198 K HN 0.581 nan 8.250 nan 0.000 0.426 199 L N 4.141 125.410 121.223 0.078 0.000 2.322 199 L HA 0.532 4.872 4.340 -0.000 0.000 0.281 199 L C -1.422 175.582 176.870 0.224 0.000 1.014 199 L CA -0.540 54.364 54.840 0.106 0.000 0.815 199 L CB 1.326 43.435 42.059 0.083 0.000 1.247 199 L HN 0.740 nan 8.230 nan 0.000 0.421 200 D N 5.440 125.993 120.400 0.254 0.000 2.619 200 D HA 0.375 5.015 4.640 -0.000 0.000 0.241 200 D C -0.478 175.987 176.300 0.276 0.000 1.087 200 D CA -0.349 53.816 54.000 0.275 0.000 0.851 200 D CB 2.947 43.915 40.800 0.280 0.000 1.474 200 D HN 0.211 nan 8.370 nan 0.000 0.478 201 I N 2.040 122.765 120.570 0.258 0.000 2.301 201 I HA 0.058 4.228 4.170 -0.000 0.000 0.292 201 I C 1.807 178.030 176.117 0.177 0.000 1.046 201 I CA -0.059 61.386 61.300 0.241 0.000 1.282 201 I CB 0.358 38.515 38.000 0.262 0.000 1.409 201 I HN 0.408 nan 8.210 nan 0.000 0.484 202 T N 1.006 115.644 114.554 0.140 0.000 3.044 202 T HA 0.180 4.530 4.350 -0.000 0.000 0.250 202 T C 0.681 175.389 174.700 0.013 0.000 1.081 202 T CA -0.073 62.074 62.100 0.079 0.000 1.040 202 T CB 0.336 69.248 68.868 0.074 0.000 0.962 202 T HN 0.476 nan 8.240 nan 0.000 0.506 203 S N 0.432 116.129 115.700 -0.005 0.000 2.586 203 S HA 0.546 5.016 4.470 -0.000 0.000 0.277 203 S C -2.031 172.488 174.600 -0.134 0.000 1.131 203 S CA -0.743 57.388 58.200 -0.115 0.000 0.848 203 S CB 1.196 64.337 63.200 -0.099 0.000 1.091 203 S HN 0.969 nan 8.310 nan 0.000 0.453 204 H N 0.294 119.190 119.070 -0.291 0.000 3.043 204 H HA 0.573 5.129 4.556 -0.000 0.000 0.317 204 H C -0.912 174.163 175.328 -0.421 0.000 1.321 204 H CA -0.945 54.826 56.048 -0.462 0.000 1.243 204 H CB -0.088 29.181 29.762 -0.821 0.000 1.924 204 H HN 0.600 nan 8.280 nan 0.000 0.527 205 N N 0.504 119.060 118.700 -0.240 0.000 2.405 205 N HA 0.093 4.832 4.740 -0.000 0.000 0.269 205 N C 0.974 176.421 175.510 -0.106 0.000 1.249 205 N CA -0.174 52.763 53.050 -0.188 0.000 0.974 205 N CB 0.637 39.046 38.487 -0.130 0.000 1.204 205 N HN 0.956 nan 8.380 nan 0.000 0.565 206 E N -0.712 119.442 120.200 -0.076 0.000 2.068 206 E HA -0.300 4.049 4.350 -0.000 0.000 0.207 206 E C 0.106 176.725 176.600 0.030 0.000 1.032 206 E CA 2.157 58.550 56.400 -0.013 0.000 0.839 206 E CB -0.193 29.499 29.700 -0.013 0.000 0.758 206 E HN 0.806 nan 8.360 nan 0.000 0.457 207 D N -1.705 118.707 120.400 0.019 0.000 2.325 207 D HA -0.102 4.538 4.640 -0.000 0.000 0.225 207 D C -0.384 175.993 176.300 0.128 0.000 1.096 207 D CA -0.238 53.805 54.000 0.072 0.000 0.844 207 D CB -0.493 40.319 40.800 0.019 0.000 0.925 207 D HN 0.363 nan 8.370 nan 0.000 0.513 208 Y N -0.297 119.921 120.300 -0.137 0.000 4.079 208 Y HA -0.299 4.251 4.550 -0.000 0.000 0.223 208 Y C 1.603 177.369 175.900 -0.224 0.000 1.155 208 Y CA 0.945 58.890 58.100 -0.259 0.000 1.805 208 Y CB -2.775 35.498 38.460 -0.310 0.000 1.571 208 Y HN 0.314 nan 8.280 nan 0.000 0.654 209 T N -3.145 111.384 114.554 -0.042 0.000 3.081 209 T HA 0.332 4.682 4.350 -0.000 0.000 0.255 209 T C 0.520 175.186 174.700 -0.056 0.000 1.113 209 T CA 0.571 62.664 62.100 -0.011 0.000 1.082 209 T CB 0.584 69.460 68.868 0.013 0.000 0.939 209 T HN 0.331 nan 8.240 nan 0.000 0.506 210 I N 1.543 122.027 120.570 -0.144 0.000 2.478 210 I HA 0.550 4.720 4.170 -0.000 0.000 0.287 210 I C -1.304 174.649 176.117 -0.273 0.000 1.042 210 I CA -1.113 60.094 61.300 -0.156 0.000 1.067 210 I CB 2.487 40.425 38.000 -0.104 0.000 1.233 210 I HN -0.099 nan 8.210 nan 0.000 0.431 211 V N 5.062 124.790 119.914 -0.310 0.000 3.012 211 V HA 0.479 4.599 4.120 -0.000 0.000 0.307 211 V C -0.786 175.218 176.094 -0.150 0.000 1.166 211 V CA -0.774 61.295 62.300 -0.384 0.000 0.974 211 V CB 2.596 33.812 31.823 -1.011 0.000 1.040 211 V HN 0.648 nan 8.190 nan 0.000 0.428 212 E N 2.470 122.630 120.200 -0.067 0.000 2.266 212 E HA 0.691 5.041 4.350 -0.000 0.000 0.268 212 E C -1.374 175.297 176.600 0.119 0.000 0.879 212 E CA -0.796 55.629 56.400 0.042 0.000 0.762 212 E CB 2.683 32.397 29.700 0.023 0.000 1.199 212 E HN 0.781 nan 8.360 nan 0.000 0.422 213 Q N 1.538 121.453 119.800 0.192 0.000 2.456 213 Q HA 0.528 4.868 4.340 -0.000 0.000 0.283 213 Q C -1.582 174.578 176.000 0.266 0.000 1.084 213 Q CA -1.106 54.847 55.803 0.249 0.000 0.801 213 Q CB 2.179 31.103 28.738 0.311 0.000 1.434 213 Q HN 0.606 nan 8.270 nan 0.000 0.419 214 Y N 0.046 120.423 120.300 0.128 0.000 2.462 214 Y HA 0.594 5.144 4.550 -0.000 0.000 0.346 214 Y C -1.547 174.409 175.900 0.094 0.000 0.976 214 Y CA -0.724 57.434 58.100 0.097 0.000 1.044 214 Y CB 2.459 40.968 38.460 0.082 0.000 1.230 214 Y HN 0.927 nan 8.280 nan 0.000 0.455 215 E N 5.212 124.942 120.200 -0.783 0.000 2.308 215 E HA 0.441 4.791 4.350 -0.000 0.000 0.275 215 E C -1.835 174.321 176.600 -0.740 0.000 0.890 215 E CA -1.058 54.983 56.400 -0.598 0.000 0.754 215 E CB 1.697 31.245 29.700 -0.254 0.000 1.207 215 E HN 0.786 nan 8.360 nan 0.000 0.426 216 R N 2.695 122.919 120.500 -0.461 0.000 2.561 216 R HA 0.808 5.148 4.340 -0.000 0.000 0.297 216 R C -1.934 174.294 176.300 -0.119 0.000 0.969 216 R CA -0.404 55.561 56.100 -0.225 0.000 0.879 216 R CB 1.816 32.083 30.300 -0.056 0.000 1.178 216 R HN 0.417 nan 8.270 nan 0.000 0.445 217 A N 3.437 126.207 122.820 -0.084 0.000 2.455 217 A HA 0.515 4.835 4.320 -0.000 0.000 0.300 217 A C -1.512 176.026 177.584 -0.077 0.000 1.040 217 A CA -0.656 51.329 52.037 -0.087 0.000 0.697 217 A CB 1.814 20.749 19.000 -0.108 0.000 1.265 217 A HN 0.835 nan 8.150 nan 0.000 0.407 218 E N 1.772 121.913 120.200 -0.099 0.000 2.304 218 E HA 0.550 4.900 4.350 -0.000 0.000 0.277 218 E C -0.121 176.377 176.600 -0.169 0.000 0.898 218 E CA -0.530 55.793 56.400 -0.128 0.000 0.764 218 E CB 1.738 31.399 29.700 -0.065 0.000 1.216 218 E HN 0.999 nan 8.360 nan 0.000 0.419 219 G N 3.010 111.621 108.800 -0.315 0.000 2.448 219 G HA2 0.650 4.610 3.960 -0.000 0.000 0.285 219 G HA3 0.650 4.610 3.960 -0.000 0.000 0.285 219 G C -0.716 174.090 174.900 -0.157 0.000 1.176 219 G CA -0.536 44.440 45.100 -0.206 0.000 0.852 219 G HN 0.661 nan 8.290 nan 0.000 0.530 220 R N -0.134 120.346 120.500 -0.032 0.000 2.716 220 R HA 0.350 4.689 4.340 -0.000 0.000 0.271 220 R C -1.041 175.227 176.300 -0.053 0.000 1.028 220 R CA -1.063 54.974 56.100 -0.105 0.000 0.883 220 R CB 0.870 31.155 30.300 -0.024 0.000 1.250 220 R HN 0.506 nan 8.270 nan 0.000 0.465 221 H N 0.422 119.527 119.070 0.057 0.000 2.757 221 H HA 0.111 4.667 4.556 -0.000 0.000 0.370 221 H C 0.089 175.456 175.328 0.066 0.000 1.172 221 H CA 0.203 56.295 56.048 0.074 0.000 1.426 221 H CB 1.029 30.812 29.762 0.036 0.000 1.438 221 H HN 0.550 nan 8.280 nan 0.000 0.612 222 S N 1.666 117.484 115.700 0.197 0.000 3.697 222 S HA 0.113 4.583 4.470 -0.000 0.000 0.207 222 S C 1.289 175.933 174.600 0.073 0.000 1.459 222 S CA 0.248 58.510 58.200 0.102 0.000 1.122 222 S CB -0.592 62.653 63.200 0.074 0.000 1.311 222 S HN 0.835 nan 8.310 nan 0.000 0.487 223 T N 0.275 114.875 114.554 0.078 0.000 3.129 223 T HA 0.604 4.953 4.350 -0.000 0.000 0.267 223 T C 0.863 175.583 174.700 0.034 0.000 1.018 223 T CA 0.068 62.197 62.100 0.047 0.000 0.903 223 T CB -0.076 nan 68.868 nan 0.000 1.067 223 T HN 0.770 nan 8.240 nan 0.000 0.549 224 G N 0.000 108.820 108.800 0.033 0.000 5.446 224 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 224 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 224 G CA 0.000 45.113 45.100 0.022 0.000 0.502 224 G HN 0.000 nan 8.290 nan 0.000 0.925