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 2vi1_1_A DATA FIRST_RESID 1 DATA SEQUENCE ATFEIVNRcS YTVWAAASKG DAALDAGGRQ LNSGESWTIN VEPGTNGGKI DATA SEQUENCE WARTDCYFDD SGSGICKTGD cGGLLRcKRF GRPPTTLAEF SLNQYGKDYI DATA SEQUENCE DISNIKGFNV PMNFSPTTRG cRGVRcAADI VGQcPAKLKA PGGGcNDACT DATA SEQUENCE VFQTSEYCcT TGKcGPTEYS RFFKRLcPDA FSYVLDKPTT VTcPGSSNYR DATA SEQUENCE VTFcPTA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.665 177.584 0.135 0.000 1.274 1 A CA 0.000 52.098 52.037 0.102 0.000 0.836 1 A CB 0.000 19.117 19.000 0.196 0.000 0.831 2 T N -0.959 113.605 114.554 0.016 0.000 2.867 2 T HA 0.787 5.120 4.350 -0.028 0.000 0.282 2 T C -0.859 173.822 174.700 -0.032 0.000 1.000 2 T CA -0.381 61.741 62.100 0.037 0.000 1.042 2 T CB 0.695 69.541 68.868 -0.036 0.000 0.973 2 T HN 0.580 nan 8.240 nan 0.000 0.465 3 F N 1.048 120.924 119.950 -0.123 0.000 2.445 3 F HA 0.410 4.920 4.527 -0.028 0.000 0.348 3 F C 0.434 176.130 175.800 -0.173 0.000 1.125 3 F CA -1.114 56.809 58.000 -0.129 0.000 0.983 3 F CB 1.878 40.739 39.000 -0.232 0.000 1.198 3 F HN 0.726 nan 8.300 nan 0.000 0.436 4 E N 4.937 125.137 120.200 -0.000 0.000 2.130 4 E HA 0.430 4.763 4.350 -0.028 0.000 0.284 4 E C -0.927 175.660 176.600 -0.021 0.000 1.018 4 E CA -0.271 56.113 56.400 -0.026 0.000 0.817 4 E CB 0.710 30.392 29.700 -0.030 0.000 1.078 4 E HN 0.565 nan 8.360 nan 0.000 0.396 5 I N 5.084 125.645 120.570 -0.014 0.000 2.330 5 I HA 0.244 4.397 4.170 -0.028 0.000 0.289 5 I C -0.744 175.410 176.117 0.062 0.000 1.001 5 I CA -0.893 60.402 61.300 -0.008 0.000 1.193 5 I CB 1.597 39.642 38.000 0.076 0.000 1.345 5 I HN 0.242 nan 8.210 nan 0.000 0.461 6 V N 5.264 125.168 119.914 -0.016 0.000 2.444 6 V HA 0.314 4.418 4.120 -0.028 0.000 0.294 6 V C -0.228 175.920 176.094 0.090 0.000 1.022 6 V CA -0.739 61.581 62.300 0.033 0.000 0.850 6 V CB 1.855 33.674 31.823 -0.006 0.000 0.992 6 V HN 0.661 nan 8.190 nan 0.000 0.426 7 N N 4.019 122.802 118.700 0.139 0.000 2.500 7 N HA 0.307 5.030 4.740 -0.028 0.000 0.236 7 N C 0.681 176.212 175.510 0.035 0.000 1.022 7 N CA -0.322 52.823 53.050 0.160 0.000 0.935 7 N CB 0.749 39.289 38.487 0.088 0.000 1.147 7 N HN 0.531 nan 8.380 nan 0.000 0.512 8 R N 1.467 121.984 120.500 0.029 0.000 2.334 8 R HA 0.250 4.573 4.340 -0.028 0.000 0.216 8 R C 0.178 176.431 176.300 -0.079 0.000 0.905 8 R CA -0.262 55.827 56.100 -0.017 0.000 1.064 8 R CB -0.114 30.189 30.300 0.005 0.000 1.046 8 R HN 0.454 nan 8.270 nan 0.000 0.508 9 c N 1.001 119.493 118.600 -0.180 0.000 2.649 9 c HA 0.038 4.591 4.570 -0.028 0.000 0.377 9 c C 1.998 175.877 174.090 -0.352 0.000 1.321 9 c CA -0.379 55.698 56.329 -0.420 0.000 2.368 9 c CB 1.171 43.050 42.510 -1.051 0.000 2.597 9 c HN 0.462 nan 8.230 nan 0.000 0.678 10 S N -0.084 115.442 115.700 -0.290 0.000 2.743 10 S HA 0.223 4.677 4.470 -0.028 0.000 0.230 10 S C -0.410 174.207 174.600 0.029 0.000 0.950 10 S CA -0.249 57.904 58.200 -0.077 0.000 0.976 10 S CB -0.723 62.496 63.200 0.032 0.000 0.779 10 S HN 0.813 nan 8.310 nan 0.000 0.487 11 Y N -2.882 117.414 120.300 -0.007 0.000 2.597 11 Y HA 0.703 5.236 4.550 -0.028 0.000 0.340 11 Y C -0.329 175.524 175.900 -0.078 0.000 1.097 11 Y CA -1.528 56.556 58.100 -0.027 0.000 1.037 11 Y CB 0.149 38.610 38.460 0.001 0.000 1.305 11 Y HN -0.137 nan 8.280 nan 0.000 0.463 12 T N 2.813 117.405 114.554 0.063 0.000 2.930 12 T HA 0.458 4.791 4.350 -0.028 0.000 0.306 12 T C -0.104 174.541 174.700 -0.092 0.000 1.045 12 T CA -0.214 61.768 62.100 -0.197 0.000 1.134 12 T CB 0.493 69.080 68.868 -0.469 0.000 0.961 12 T HN 0.882 nan 8.240 nan 0.000 0.545 13 V N 0.357 120.121 119.914 -0.251 0.000 2.769 13 V HA 0.617 4.720 4.120 -0.028 0.000 0.312 13 V C -0.984 174.955 176.094 -0.258 0.000 1.061 13 V CA -1.324 60.897 62.300 -0.131 0.000 0.931 13 V CB 1.968 33.623 31.823 -0.280 0.000 1.010 13 V HN 0.904 nan 8.190 nan 0.000 0.433 14 W N 2.942 124.192 121.300 -0.084 0.000 2.295 14 W HA 0.698 5.339 4.660 -0.031 0.000 0.333 14 W C 0.509 176.952 176.519 -0.127 0.000 0.990 14 W CA -0.318 56.986 57.345 -0.068 0.000 1.453 14 W CB 1.604 31.094 29.460 0.050 0.000 1.263 14 W HN 1.004 nan 8.180 nan 0.000 0.380 15 A N 2.992 125.832 122.820 0.033 0.000 2.466 15 A HA 0.641 4.944 4.320 -0.028 0.000 0.238 15 A C -0.105 177.471 177.584 -0.014 0.000 1.074 15 A CA 0.082 52.173 52.037 0.090 0.000 0.774 15 A CB 0.505 19.748 19.000 0.405 0.000 1.015 15 A HN 0.660 nan 8.150 nan 0.000 0.498 16 A N 0.137 122.779 122.820 -0.295 0.000 2.515 16 A HA 0.835 5.138 4.320 -0.028 0.000 0.298 16 A C -0.426 176.807 177.584 -0.586 0.000 1.059 16 A CA 0.071 51.708 52.037 -0.667 0.000 0.698 16 A CB 1.504 19.485 19.000 -1.699 0.000 1.289 16 A HN 2.501 nan 8.150 nan 0.000 0.404 17 A N 0.735 123.383 122.820 -0.287 0.000 2.429 17 A HA 0.847 5.150 4.320 -0.028 0.000 0.289 17 A C -0.554 177.090 177.584 0.101 0.000 1.043 17 A CA 0.188 52.200 52.037 -0.043 0.000 0.722 17 A CB 1.230 20.181 19.000 -0.082 0.000 1.243 17 A HN 2.075 nan 8.150 nan 0.000 0.415 18 S N 0.994 116.877 115.700 0.304 0.000 2.570 18 S HA 0.589 5.042 4.470 -0.028 0.000 0.270 18 S C -0.184 174.550 174.600 0.224 0.000 1.149 18 S CA -0.044 58.305 58.200 0.247 0.000 0.837 18 S CB 1.323 64.729 63.200 0.343 0.000 1.124 18 S HN 0.994 nan 8.310 nan 0.000 0.465 19 K N 1.238 121.639 120.400 0.001 0.000 2.455 19 K HA 0.534 4.838 4.320 -0.028 0.000 0.206 19 K C 1.086 177.487 176.600 -0.332 0.000 1.027 19 K CA 0.255 56.524 56.287 -0.030 0.000 1.113 19 K CB 0.383 32.872 32.500 -0.017 0.000 0.850 19 K HN 1.153 nan 8.250 nan 0.000 0.503 20 G N 2.447 110.687 108.800 -0.933 0.000 2.345 20 G HA2 -0.294 3.649 3.960 -0.028 0.000 0.218 20 G HA3 -0.294 3.649 3.960 -0.028 0.000 0.218 20 G C 0.488 175.042 174.900 -0.577 0.000 1.058 20 G CA 0.343 44.610 45.100 -1.388 0.000 0.632 20 G HN 0.555 nan 8.290 nan 0.000 0.508 21 D N 0.648 120.857 120.400 -0.318 0.000 2.503 21 D HA 0.655 5.278 4.640 -0.028 0.000 0.218 21 D C 0.623 176.852 176.300 -0.118 0.000 1.183 21 D CA 1.100 54.995 54.000 -0.175 0.000 0.827 21 D CB 0.343 41.074 40.800 -0.116 0.000 1.034 21 D HN 1.548 nan 8.370 nan 0.000 0.510 22 A N -0.112 122.634 122.820 -0.122 0.000 2.605 22 A HA 0.687 4.991 4.320 -0.028 0.000 0.294 22 A C -0.889 176.672 177.584 -0.038 0.000 1.062 22 A CA -0.470 51.531 52.037 -0.060 0.000 0.682 22 A CB 0.883 19.859 19.000 -0.040 0.000 1.278 22 A HN 0.343 nan 8.150 nan 0.000 0.410 23 A N 0.581 123.399 122.820 -0.004 0.000 2.466 23 A HA 0.573 4.877 4.320 -0.028 0.000 0.238 23 A C -0.130 177.469 177.584 0.025 0.000 1.074 23 A CA 0.095 52.148 52.037 0.026 0.000 0.774 23 A CB -0.233 18.788 19.000 0.036 0.000 1.015 23 A HN 0.958 nan 8.150 nan 0.000 0.498 24 L N 2.398 123.642 121.223 0.034 0.000 2.275 24 L HA 0.291 4.614 4.340 -0.028 0.000 0.288 24 L C 0.857 177.728 176.870 0.001 0.000 1.046 24 L CA -0.313 54.534 54.840 0.011 0.000 0.805 24 L CB 0.680 42.738 42.059 -0.002 0.000 1.193 24 L HN 1.081 nan 8.230 nan 0.000 0.426 25 D N 2.603 123.005 120.400 0.004 0.000 3.393 25 D HA -0.325 4.298 4.640 -0.028 0.000 0.178 25 D C 1.011 177.372 176.300 0.101 0.000 1.201 25 D CA 1.647 55.663 54.000 0.028 0.000 1.086 25 D CB -0.016 40.749 40.800 -0.057 0.000 0.568 25 D HN 0.671 nan 8.370 nan 0.000 0.637 26 A N 0.137 123.090 122.820 0.222 0.000 2.206 26 A HA 0.400 4.703 4.320 -0.028 0.000 0.211 26 A C 1.946 179.645 177.584 0.191 0.000 1.158 26 A CA 2.278 54.446 52.037 0.218 0.000 0.761 26 A CB -0.418 18.750 19.000 0.279 0.000 0.801 26 A HN 1.656 nan 8.150 nan 0.000 0.473 27 G N -2.247 106.697 108.800 0.240 0.000 2.363 27 G HA2 0.085 4.028 3.960 -0.028 0.000 0.238 27 G HA3 0.085 4.028 3.960 -0.028 0.000 0.238 27 G C 0.833 175.830 174.900 0.161 0.000 1.062 27 G CA 0.371 45.561 45.100 0.150 0.000 0.629 27 G HN 2.001 nan 8.290 nan 0.000 0.514 28 G N -1.247 107.642 108.800 0.149 0.000 2.632 28 G HA2 0.772 4.715 3.960 -0.028 0.000 0.292 28 G HA3 0.772 4.715 3.960 -0.028 0.000 0.292 28 G C -1.321 173.304 174.900 -0.458 0.000 1.465 28 G CA 0.320 45.390 45.100 -0.050 0.000 0.824 28 G HN 0.809 nan 8.290 nan 0.000 0.509 29 R N 0.022 120.157 120.500 -0.608 0.000 2.604 29 R HA 0.310 4.633 4.340 -0.028 0.000 0.261 29 R C -1.082 174.948 176.300 -0.449 0.000 1.080 29 R CA -0.708 54.933 56.100 -0.765 0.000 0.917 29 R CB 1.818 31.119 30.300 -1.665 0.000 1.252 29 R HN 0.669 nan 8.270 nan 0.000 0.456 30 Q N 4.024 123.592 119.800 -0.386 0.000 2.289 30 Q HA 0.216 4.539 4.340 -0.028 0.000 0.273 30 Q C -1.119 174.582 176.000 -0.498 0.000 1.029 30 Q CA 0.230 55.655 55.803 -0.630 0.000 0.896 30 Q CB 0.652 29.062 28.738 -0.547 0.000 1.182 30 Q HN 0.461 nan 8.270 nan 0.000 0.385 31 L N 5.228 126.160 121.223 -0.485 0.000 2.353 31 L HA 0.389 4.712 4.340 -0.028 0.000 0.270 31 L C -0.283 176.400 176.870 -0.312 0.000 1.003 31 L CA -0.536 54.136 54.840 -0.280 0.000 0.862 31 L CB 1.297 43.299 42.059 -0.095 0.000 1.221 31 L HN 0.747 nan 8.230 nan 0.000 0.430 32 N N 0.813 119.350 118.700 -0.272 0.000 2.371 32 N HA 0.005 4.728 4.740 -0.028 0.000 0.243 32 N C 0.291 175.713 175.510 -0.146 0.000 1.287 32 N CA -0.142 52.776 53.050 -0.220 0.000 0.911 32 N CB 0.569 38.958 38.487 -0.164 0.000 1.142 32 N HN 0.461 nan 8.380 nan 0.000 0.451 33 S N 0.028 115.653 115.700 -0.125 0.000 2.626 33 S HA 0.137 4.590 4.470 -0.028 0.000 0.303 33 S C 1.258 175.816 174.600 -0.070 0.000 1.256 33 S CA 0.776 58.915 58.200 -0.103 0.000 1.069 33 S CB -0.748 62.402 63.200 -0.084 0.000 0.807 33 S HN 0.809 nan 8.310 nan 0.000 0.500 34 G N 3.629 112.398 108.800 -0.052 0.000 2.176 34 G HA2 -0.169 3.774 3.960 -0.028 0.000 0.253 34 G HA3 -0.169 3.774 3.960 -0.028 0.000 0.253 34 G C -0.109 174.779 174.900 -0.020 0.000 0.979 34 G CA 0.236 45.318 45.100 -0.030 0.000 0.641 34 G HN 0.682 nan 8.290 nan 0.000 0.530 35 E N 0.305 120.490 120.200 -0.026 0.000 2.250 35 E HA 0.673 5.006 4.350 -0.028 0.000 0.269 35 E C -0.173 176.446 176.600 0.032 0.000 1.018 35 E CA -0.059 56.334 56.400 -0.012 0.000 0.873 35 E CB 1.775 31.446 29.700 -0.048 0.000 1.134 35 E HN 0.215 nan 8.360 nan 0.000 0.403 36 S N 0.560 116.295 115.700 0.058 0.000 2.568 36 S HA 0.614 5.067 4.470 -0.028 0.000 0.293 36 S C -2.016 172.709 174.600 0.208 0.000 1.089 36 S CA -0.691 57.576 58.200 0.112 0.000 0.945 36 S CB 0.856 64.099 63.200 0.072 0.000 1.077 36 S HN 0.468 nan 8.310 nan 0.000 0.485 37 W N 2.904 124.203 121.300 -0.001 0.000 2.968 37 W HA 0.536 5.177 4.660 -0.032 0.000 0.337 37 W C -1.474 175.053 176.519 0.014 0.000 1.060 37 W CA -0.440 56.906 57.345 -0.000 0.000 1.240 37 W CB 1.204 30.662 29.460 -0.003 0.000 1.370 37 W HN 0.530 nan 8.180 nan 0.000 0.459 38 T N 7.524 122.074 114.554 -0.006 0.000 2.767 38 T HA 0.579 4.912 4.350 -0.028 0.000 0.284 38 T C 0.062 174.540 174.700 -0.369 0.000 0.973 38 T CA -0.357 61.639 62.100 -0.173 0.000 0.996 38 T CB 0.391 69.232 68.868 -0.045 0.000 0.927 38 T HN 0.403 nan 8.240 nan 0.000 0.456 39 I N 0.828 121.126 120.570 -0.454 0.000 2.750 39 I HA 0.666 4.819 4.170 -0.028 0.000 0.308 39 I C -0.514 175.517 176.117 -0.144 0.000 1.016 39 I CA -1.074 59.973 61.300 -0.422 0.000 1.098 39 I CB 1.788 39.368 38.000 -0.699 0.000 1.279 39 I HN 0.281 nan 8.210 nan 0.000 0.454 40 N N 3.133 121.780 118.700 -0.088 0.000 2.408 40 N HA 0.461 5.184 4.740 -0.028 0.000 0.280 40 N C -1.191 174.320 175.510 0.002 0.000 1.002 40 N CA -0.371 52.679 53.050 -0.001 0.000 0.907 40 N CB 2.653 41.144 38.487 0.006 0.000 1.161 40 N HN 0.393 nan 8.380 nan 0.000 0.488 41 V N 2.282 122.237 119.914 0.067 0.000 2.459 41 V HA 0.180 4.283 4.120 -0.028 0.000 0.295 41 V C 0.287 176.445 176.094 0.106 0.000 1.029 41 V CA -0.853 61.481 62.300 0.056 0.000 0.874 41 V CB 1.839 33.658 31.823 -0.007 0.000 0.985 41 V HN 0.468 nan 8.190 nan 0.000 0.438 42 E N 5.853 126.102 120.200 0.081 0.000 2.392 42 E HA 0.206 4.539 4.350 -0.028 0.000 0.264 42 E C -2.281 174.380 176.600 0.101 0.000 1.024 42 E CA -1.859 54.587 56.400 0.076 0.000 0.903 42 E CB 0.408 30.140 29.700 0.053 0.000 0.963 42 E HN 0.410 nan 8.360 nan 0.000 0.432 43 P HA -0.017 nan 4.420 nan 0.000 0.268 43 P C 0.747 178.093 177.300 0.076 0.000 1.208 43 P CA 0.566 63.718 63.100 0.086 0.000 0.777 43 P CB 0.464 32.197 31.700 0.056 0.000 0.875 44 G N 0.974 109.824 108.800 0.083 0.000 2.184 44 G HA2 -0.240 3.704 3.960 -0.028 0.000 0.264 44 G HA3 -0.240 3.704 3.960 -0.028 0.000 0.264 44 G C 0.329 175.278 174.900 0.081 0.000 0.975 44 G CA 0.371 45.509 45.100 0.063 0.000 0.642 44 G HN 0.677 nan 8.290 nan 0.000 0.536 45 T N 1.592 116.217 114.554 0.117 0.000 2.871 45 T HA 0.395 4.728 4.350 -0.028 0.000 0.296 45 T C 0.567 175.339 174.700 0.119 0.000 0.998 45 T CA 0.888 63.059 62.100 0.117 0.000 1.162 45 T CB 0.336 69.304 68.868 0.167 0.000 0.947 45 T HN 0.914 nan 8.240 nan 0.000 0.536 46 N N 0.763 119.502 118.700 0.065 0.000 2.370 46 N HA 0.563 5.286 4.740 -0.028 0.000 0.303 46 N C 0.669 176.177 175.510 -0.003 0.000 1.103 46 N CA -0.507 52.572 53.050 0.048 0.000 0.848 46 N CB 1.433 39.947 38.487 0.044 0.000 1.235 46 N HN 0.670 nan 8.380 nan 0.000 0.496 47 G N -0.433 108.340 108.800 -0.045 0.000 2.221 47 G HA2 -0.138 3.805 3.960 -0.028 0.000 0.265 47 G HA3 -0.138 3.805 3.960 -0.028 0.000 0.265 47 G C 0.376 175.200 174.900 -0.128 0.000 1.041 47 G CA 0.003 45.060 45.100 -0.071 0.000 0.807 47 G HN 0.977 nan 8.290 nan 0.000 0.502 48 G N -0.641 107.901 108.800 -0.430 0.000 2.467 48 G HA2 0.586 4.529 3.960 -0.028 0.000 0.257 48 G HA3 0.586 4.529 3.960 -0.028 0.000 0.257 48 G C -0.078 174.182 174.900 -1.066 0.000 1.227 48 G CA -0.293 44.345 45.100 -0.771 0.000 0.835 48 G HN 0.500 nan 8.290 nan 0.000 0.556 49 K N 0.688 120.842 120.400 -0.410 0.000 2.498 49 K HA 0.501 4.804 4.320 -0.028 0.000 0.254 49 K C -1.215 175.581 176.600 0.328 0.000 0.933 49 K CA -0.661 55.560 56.287 -0.109 0.000 0.806 49 K CB 2.831 35.236 32.500 -0.159 0.000 1.301 49 K HN 0.349 nan 8.250 nan 0.000 0.432 50 I N 1.948 122.733 120.570 0.358 0.000 2.509 50 I HA 0.573 4.726 4.170 -0.028 0.000 0.293 50 I C -1.218 175.191 176.117 0.485 0.000 1.020 50 I CA -0.617 60.874 61.300 0.320 0.000 1.088 50 I CB 1.297 39.352 38.000 0.091 0.000 1.267 50 I HN 0.741 nan 8.210 nan 0.000 0.430 51 W N 4.703 126.121 121.300 0.196 0.000 3.074 51 W HA 0.869 5.525 4.660 -0.007 0.000 0.332 51 W C -1.637 175.008 176.519 0.210 0.000 1.253 51 W CA -1.120 56.349 57.345 0.208 0.000 1.180 51 W CB 0.810 30.322 29.460 0.088 0.000 1.445 51 W HN 0.539 nan 8.180 nan 0.000 0.573 52 A N 2.152 125.044 122.820 0.121 0.000 2.303 52 A HA 0.883 5.186 4.320 -0.028 0.000 0.317 52 A C -0.580 177.034 177.584 0.049 0.000 1.149 52 A CA -1.010 50.850 52.037 -0.296 0.000 0.822 52 A CB 0.716 19.234 19.000 -0.805 0.000 1.131 52 A HN 0.693 nan 8.150 nan 0.000 0.493 53 R N 0.523 121.054 120.500 0.052 0.000 2.562 53 R HA 0.602 4.925 4.340 -0.028 0.000 0.298 53 R C -0.556 175.868 176.300 0.207 0.000 0.961 53 R CA -0.410 55.795 56.100 0.176 0.000 0.881 53 R CB 2.067 32.490 30.300 0.205 0.000 1.159 53 R HN 0.838 nan 8.270 nan 0.000 0.450 54 T N -1.497 113.134 114.554 0.129 0.000 2.918 54 T HA 0.257 4.590 4.350 -0.028 0.000 0.286 54 T C -0.356 174.348 174.700 0.007 0.000 1.026 54 T CA -0.909 61.268 62.100 0.128 0.000 1.031 54 T CB 1.256 70.128 68.868 0.006 0.000 1.046 54 T HN 0.617 nan 8.240 nan 0.000 0.479 55 D N 0.263 120.676 120.400 0.022 0.000 2.812 55 D HA -0.134 4.489 4.640 -0.028 0.000 0.237 55 D C -0.361 175.620 176.300 -0.531 0.000 1.162 55 D CA 0.318 54.197 54.000 -0.201 0.000 0.740 55 D CB -1.590 39.160 40.800 -0.083 0.000 1.000 55 D HN 0.719 nan 8.370 nan 0.000 0.416 56 C N 1.042 119.665 119.300 -1.129 0.000 2.370 56 C HA 0.557 5.001 4.460 -0.028 0.000 0.354 56 C C 0.280 174.392 174.990 -1.464 0.000 1.218 56 C CA -0.602 57.543 59.018 -1.456 0.000 2.154 56 C CB 0.486 26.906 27.740 -2.200 0.000 2.391 56 C HN 0.301 nan 8.230 nan 0.000 0.540 57 Y N 1.325 121.009 120.300 -1.026 0.000 2.349 57 Y HA 0.592 5.122 4.550 -0.032 0.000 0.324 57 Y C -0.354 175.118 175.900 -0.713 0.000 1.005 57 Y CA -0.449 57.279 58.100 -0.620 0.000 1.240 57 Y CB 0.516 38.754 38.460 -0.371 0.000 1.117 57 Y HN 0.506 nan 8.280 nan 0.000 0.463 58 F N 2.155 122.059 119.950 -0.076 0.000 2.546 58 F HA 0.404 4.913 4.527 -0.030 0.000 0.320 58 F C 0.189 175.989 175.800 -0.001 0.000 1.076 58 F CA -1.442 56.527 58.000 -0.052 0.000 0.928 58 F CB 1.456 40.409 39.000 -0.079 0.000 1.189 58 F HN 0.463 nan 8.300 nan 0.000 0.465 59 D N -0.305 120.223 120.400 0.214 0.000 2.506 59 D HA 0.117 4.740 4.640 -0.028 0.000 0.272 59 D C 0.497 176.858 176.300 0.102 0.000 1.214 59 D CA -0.351 53.721 54.000 0.121 0.000 1.067 59 D CB 0.453 41.300 40.800 0.079 0.000 1.117 59 D HN 0.435 nan 8.370 nan 0.000 0.578 60 D N -0.966 119.472 120.400 0.063 0.000 2.218 60 D HA -0.143 4.480 4.640 -0.028 0.000 0.204 60 D C 1.608 177.921 176.300 0.023 0.000 0.976 60 D CA 1.565 55.589 54.000 0.041 0.000 0.853 60 D CB -0.094 40.723 40.800 0.028 0.000 0.939 60 D HN 0.486 nan 8.370 nan 0.000 0.481 61 S N -0.599 115.115 115.700 0.024 0.000 2.603 61 S HA 0.222 4.675 4.470 -0.028 0.000 0.220 61 S C 1.634 176.223 174.600 -0.018 0.000 0.967 61 S CA 0.669 58.872 58.200 0.005 0.000 0.920 61 S CB 0.387 63.593 63.200 0.011 0.000 0.773 61 S HN 0.288 nan 8.310 nan 0.000 0.529 62 G N 0.096 108.884 108.800 -0.019 0.000 2.132 62 G HA2 -0.185 3.758 3.960 -0.028 0.000 0.228 62 G HA3 -0.185 3.758 3.960 -0.028 0.000 0.228 62 G C -0.046 174.805 174.900 -0.082 0.000 1.000 62 G CA 0.057 45.077 45.100 -0.134 0.000 0.693 62 G HN 0.698 nan 8.290 nan 0.000 0.515 63 S N -0.900 114.866 115.700 0.110 0.000 2.536 63 S HA 0.964 5.417 4.470 -0.028 0.000 0.298 63 S C 0.694 175.481 174.600 0.313 0.000 1.083 63 S CA 0.325 58.645 58.200 0.201 0.000 0.995 63 S CB 2.434 65.691 63.200 0.094 0.000 1.058 63 S HN 1.808 nan 8.310 nan 0.000 0.488 64 G N 0.722 109.695 108.800 0.287 0.000 2.601 64 G HA2 0.447 4.390 3.960 -0.028 0.000 0.080 64 G HA3 0.447 4.390 3.960 -0.028 0.000 0.080 64 G C -2.047 172.818 174.900 -0.057 0.000 1.046 64 G CA -0.078 45.054 45.100 0.053 0.000 1.143 64 G HN 0.787 nan 8.290 nan 0.000 0.507 65 I N -0.292 120.089 120.570 -0.315 0.000 2.828 65 I HA 0.659 4.812 4.170 -0.028 0.000 0.295 65 I C -1.097 174.793 176.117 -0.379 0.000 1.459 65 I CA -0.783 60.379 61.300 -0.229 0.000 1.015 65 I CB 1.613 39.532 38.000 -0.136 0.000 1.345 65 I HN 0.829 nan 8.210 nan 0.000 0.449 66 C N 5.394 124.552 119.300 -0.237 0.000 2.435 66 C HA 0.493 4.936 4.460 -0.028 0.000 0.333 66 C C 1.468 176.408 174.990 -0.084 0.000 1.202 66 C CA -0.771 58.113 59.018 -0.222 0.000 1.830 66 C CB 1.539 29.208 27.740 -0.118 0.000 2.326 66 C HN 0.852 nan 8.230 nan 0.000 0.507 67 K N 0.391 120.755 120.400 -0.061 0.000 2.217 67 K HA -0.011 4.292 4.320 -0.028 0.000 0.202 67 K C 0.834 177.430 176.600 -0.005 0.000 1.051 67 K CA 1.152 57.427 56.287 -0.020 0.000 0.952 67 K CB 0.033 32.531 32.500 -0.005 0.000 0.736 67 K HN 0.925 nan 8.250 nan 0.000 0.453 68 T N -3.963 110.599 114.554 0.013 0.000 2.900 68 T HA 0.499 4.833 4.350 -0.028 0.000 0.295 68 T C 0.631 175.399 174.700 0.114 0.000 1.044 68 T CA -0.249 61.879 62.100 0.048 0.000 0.995 68 T CB 1.989 70.885 68.868 0.047 0.000 1.072 68 T HN 0.254 nan 8.240 nan 0.000 0.473 69 G N 1.689 110.570 108.800 0.134 0.000 2.153 69 G HA2 -0.237 3.706 3.960 -0.028 0.000 0.252 69 G HA3 -0.237 3.706 3.960 -0.028 0.000 0.252 69 G C -0.173 174.949 174.900 0.370 0.000 0.994 69 G CA 0.277 45.546 45.100 0.282 0.000 0.698 69 G HN 1.223 nan 8.290 nan 0.000 0.521 70 D N -0.005 120.512 120.400 0.196 0.000 2.488 70 D HA 0.350 4.974 4.640 -0.028 0.000 0.238 70 D C 1.238 177.677 176.300 0.231 0.000 1.138 70 D CA 0.780 54.892 54.000 0.187 0.000 0.873 70 D CB 0.201 41.051 40.800 0.084 0.000 1.183 70 D HN 0.745 nan 8.370 nan 0.000 0.458 71 c N 2.969 121.732 118.600 0.270 0.000 2.439 71 c HA 0.807 5.360 4.570 -0.028 0.000 0.298 71 c C 1.186 175.373 174.090 0.161 0.000 1.094 71 c CA -0.277 56.207 56.329 0.259 0.000 1.609 71 c CB -0.401 42.337 42.510 0.381 0.000 1.723 71 c HN 0.831 nan 8.230 nan 0.000 0.423 72 G N 1.639 110.507 108.800 0.112 0.000 2.258 72 G HA2 0.209 4.152 3.960 -0.028 0.000 0.274 72 G HA3 0.209 4.152 3.960 -0.028 0.000 0.274 72 G C 1.207 176.159 174.900 0.087 0.000 1.021 72 G CA 0.777 45.923 45.100 0.077 0.000 0.798 72 G HN 2.743 nan 8.290 nan 0.000 0.507 73 G N -1.971 106.899 108.800 0.117 0.000 2.153 73 G HA2 -0.219 3.724 3.960 -0.028 0.000 0.252 73 G HA3 -0.219 3.724 3.960 -0.028 0.000 0.252 73 G C 0.326 175.368 174.900 0.237 0.000 0.994 73 G CA 0.744 45.934 45.100 0.150 0.000 0.698 73 G HN 1.383 nan 8.290 nan 0.000 0.521 74 L N -0.623 120.712 121.223 0.185 0.000 2.331 74 L HA 0.562 4.885 4.340 -0.028 0.000 0.275 74 L C 1.663 178.443 176.870 -0.149 0.000 1.022 74 L CA -1.145 53.722 54.840 0.045 0.000 0.812 74 L CB 1.337 43.396 42.059 0.001 0.000 1.257 74 L HN 0.080 nan 8.230 nan 0.000 0.435 75 L N 2.168 122.978 121.223 -0.689 0.000 2.027 75 L HA -0.005 4.318 4.340 -0.028 0.000 0.206 75 L C 1.129 177.787 176.870 -0.354 0.000 1.074 75 L CA 1.689 55.940 54.840 -0.981 0.000 0.745 75 L CB -0.209 41.215 42.059 -1.058 0.000 0.898 75 L HN 0.474 nan 8.230 nan 0.000 0.433 76 R N 0.106 120.469 120.500 -0.227 0.000 2.287 76 R HA 0.252 4.575 4.340 -0.028 0.000 0.327 76 R C -0.562 175.717 176.300 -0.036 0.000 1.109 76 R CA -0.595 55.442 56.100 -0.105 0.000 1.013 76 R CB -0.027 30.223 30.300 -0.083 0.000 1.126 76 R HN 0.262 nan 8.270 nan 0.000 0.503 77 c N 2.646 121.245 118.600 -0.002 0.000 2.653 77 c HA 0.064 4.617 4.570 -0.028 0.000 0.421 77 c C 1.603 175.732 174.090 0.065 0.000 1.334 77 c CA -0.123 56.245 56.329 0.066 0.000 1.885 77 c CB 0.127 42.708 42.510 0.117 0.000 2.645 77 c HN 0.796 nan 8.230 nan 0.000 0.601 78 K N 1.026 121.461 120.400 0.059 0.000 2.370 78 K HA 0.085 4.388 4.320 -0.028 0.000 0.194 78 K C 0.719 177.307 176.600 -0.020 0.000 1.070 78 K CA 0.274 56.571 56.287 0.016 0.000 0.998 78 K CB 0.384 32.882 32.500 -0.004 0.000 0.911 78 K HN 0.762 nan 8.250 nan 0.000 0.533 79 R N -0.578 119.937 120.500 0.025 0.000 2.930 79 R HA 0.394 4.717 4.340 -0.028 0.000 0.257 79 R C -0.770 175.597 176.300 0.112 0.000 1.107 79 R CA -0.838 55.214 56.100 -0.081 0.000 0.999 79 R CB 0.317 30.584 30.300 -0.055 0.000 1.209 79 R HN -0.327 nan 8.270 nan 0.000 0.486 80 F N -0.074 119.899 119.950 0.039 0.000 2.440 80 F HA 0.416 4.930 4.527 -0.021 0.000 0.323 80 F C 1.365 177.057 175.800 -0.180 0.000 1.192 80 F CA 0.153 58.033 58.000 -0.201 0.000 1.252 80 F CB 0.540 39.349 39.000 -0.318 0.000 1.214 80 F HN 0.731 nan 8.300 nan 0.000 0.578 81 G N 0.491 109.089 108.800 -0.337 0.000 2.412 81 G HA2 0.412 4.355 3.960 -0.028 0.000 0.318 81 G HA3 0.412 4.355 3.960 -0.028 0.000 0.318 81 G C -0.705 174.103 174.900 -0.153 0.000 1.146 81 G CA -0.917 44.119 45.100 -0.105 0.000 0.882 81 G HN 0.583 nan 8.290 nan 0.000 0.501 82 R N 1.679 122.167 120.500 -0.020 0.000 2.442 82 R HA 0.188 4.511 4.340 -0.028 0.000 0.291 82 R C -2.186 174.074 176.300 -0.066 0.000 1.069 82 R CA -1.082 54.994 56.100 -0.040 0.000 1.022 82 R CB 0.483 30.782 30.300 -0.002 0.000 0.976 82 R HN 0.215 nan 8.270 nan 0.000 0.443 83 P HA 0.010 nan 4.420 nan 0.000 0.267 83 P C -2.526 174.756 177.300 -0.030 0.000 1.201 83 P CA -0.782 62.274 63.100 -0.073 0.000 0.775 83 P CB 0.292 31.947 31.700 -0.076 0.000 0.854 84 P HA 0.191 nan 4.420 nan 0.000 0.290 84 P C -1.092 176.212 177.300 0.007 0.000 1.276 84 P CA -0.200 62.911 63.100 0.018 0.000 0.808 84 P CB 0.795 32.548 31.700 0.090 0.000 0.966 85 T N -1.442 113.092 114.554 -0.033 0.000 3.031 85 T HA 0.316 4.649 4.350 -0.028 0.000 0.305 85 T C -0.188 174.492 174.700 -0.033 0.000 0.985 85 T CA -0.596 61.478 62.100 -0.043 0.000 1.008 85 T CB -0.042 68.702 68.868 -0.207 0.000 1.005 85 T HN 0.177 nan 8.240 nan 0.000 0.444 86 T N 4.644 119.178 114.554 -0.033 0.000 2.888 86 T HA 0.397 4.730 4.350 -0.028 0.000 0.301 86 T C 0.079 174.835 174.700 0.092 0.000 1.001 86 T CA -0.315 61.793 62.100 0.014 0.000 1.147 86 T CB 0.042 68.839 68.868 -0.118 0.000 0.931 86 T HN 0.538 nan 8.240 nan 0.000 0.541 87 L N 2.406 123.677 121.223 0.079 0.000 2.333 87 L HA 0.630 4.953 4.340 -0.028 0.000 0.280 87 L C 0.263 177.192 176.870 0.100 0.000 1.004 87 L CA -1.188 53.687 54.840 0.058 0.000 0.820 87 L CB 1.543 43.545 42.059 -0.095 0.000 1.247 87 L HN 0.696 nan 8.230 nan 0.000 0.416 88 A N 3.698 126.564 122.820 0.077 0.000 2.276 88 A HA 0.580 4.883 4.320 -0.028 0.000 0.300 88 A C -0.367 177.270 177.584 0.088 0.000 1.235 88 A CA -0.356 51.661 52.037 -0.033 0.000 0.867 88 A CB 0.247 18.917 19.000 -0.551 0.000 1.137 88 A HN 0.757 nan 8.150 nan 0.000 0.527 89 E N 1.298 121.668 120.200 0.282 0.000 2.238 89 E HA 0.678 5.011 4.350 -0.028 0.000 0.267 89 E C -1.421 175.398 176.600 0.364 0.000 0.887 89 E CA -0.434 56.025 56.400 0.097 0.000 0.769 89 E CB 2.138 31.820 29.700 -0.029 0.000 1.187 89 E HN 0.637 nan 8.360 nan 0.000 0.416 90 F N -1.604 118.446 119.950 0.165 0.000 2.665 90 F HA 0.640 5.151 4.527 -0.027 0.000 0.308 90 F C -0.915 174.971 175.800 0.143 0.000 1.112 90 F CA -0.925 57.190 58.000 0.192 0.000 0.972 90 F CB 1.504 40.665 39.000 0.268 0.000 1.295 90 F HN 0.127 nan 8.300 nan 0.000 0.440 91 S N 2.685 118.582 115.700 0.329 0.000 2.557 91 S HA 0.801 5.254 4.470 -0.028 0.000 0.291 91 S C -1.032 173.753 174.600 0.308 0.000 1.116 91 S CA -0.733 57.630 58.200 0.271 0.000 0.992 91 S CB 1.581 64.909 63.200 0.214 0.000 1.028 91 S HN 0.641 nan 8.310 nan 0.000 0.484 92 L N 2.584 123.966 121.223 0.266 0.000 2.334 92 L HA 0.592 4.915 4.340 -0.028 0.000 0.273 92 L C 0.090 177.040 176.870 0.134 0.000 1.013 92 L CA -1.011 53.959 54.840 0.217 0.000 0.816 92 L CB 0.770 42.986 42.059 0.260 0.000 1.278 92 L HN 0.697 nan 8.230 nan 0.000 0.431 93 N N 1.587 120.338 118.700 0.085 0.000 2.738 93 N HA -0.156 4.567 4.740 -0.028 0.000 0.249 93 N C -0.740 174.781 175.510 0.018 0.000 1.047 93 N CA 0.522 53.596 53.050 0.040 0.000 0.707 93 N CB -0.665 37.842 38.487 0.034 0.000 0.937 93 N HN 0.622 nan 8.380 nan 0.000 0.545 94 Q N 0.235 120.078 119.800 0.071 0.000 2.430 94 Q HA 0.200 4.523 4.340 -0.028 0.000 0.245 94 Q C 0.132 176.249 176.000 0.194 0.000 1.021 94 Q CA -0.478 55.388 55.803 0.105 0.000 0.867 94 Q CB 0.114 29.078 28.738 0.377 0.000 1.210 94 Q HN 0.347 nan 8.270 nan 0.000 0.487 95 Y N 0.855 121.220 120.300 0.108 0.000 3.305 95 Y HA -0.321 4.212 4.550 -0.029 0.000 0.212 95 Y C 1.314 177.249 175.900 0.058 0.000 1.248 95 Y CA 0.922 59.074 58.100 0.086 0.000 1.359 95 Y CB -1.947 36.576 38.460 0.105 0.000 1.407 95 Y HN 0.956 nan 8.280 nan 0.000 0.572 96 G N -1.574 107.286 108.800 0.099 0.000 2.179 96 G HA2 -0.277 3.666 3.960 -0.028 0.000 0.260 96 G HA3 -0.277 3.666 3.960 -0.028 0.000 0.260 96 G C 0.156 175.059 174.900 0.005 0.000 0.977 96 G CA 0.368 45.499 45.100 0.051 0.000 0.641 96 G HN 0.274 nan 8.290 nan 0.000 0.533 97 K N 0.228 120.612 120.400 -0.027 0.000 2.400 97 K HA 0.658 4.961 4.320 -0.028 0.000 0.246 97 K C -1.166 175.277 176.600 -0.261 0.000 0.995 97 K CA -0.829 55.342 56.287 -0.194 0.000 0.840 97 K CB 1.598 33.876 32.500 -0.370 0.000 1.293 97 K HN 0.074 nan 8.250 nan 0.000 0.445 98 D N 0.520 120.739 120.400 -0.301 0.000 2.252 98 D HA 0.394 5.018 4.640 -0.028 0.000 0.245 98 D C -0.807 175.241 176.300 -0.421 0.000 1.009 98 D CA -0.116 53.776 54.000 -0.180 0.000 0.870 98 D CB 0.848 41.696 40.800 0.080 0.000 1.251 98 D HN 0.207 nan 8.370 nan 0.000 0.460 99 Y N 0.568 120.945 120.300 0.128 0.000 2.361 99 Y HA 0.466 4.999 4.550 -0.029 0.000 0.337 99 Y C 0.195 176.154 175.900 0.099 0.000 0.965 99 Y CA -1.021 57.140 58.100 0.101 0.000 1.091 99 Y CB 1.353 39.877 38.460 0.106 0.000 1.182 99 Y HN 0.221 nan 8.280 nan 0.000 0.450 100 I N 0.288 120.962 120.570 0.173 0.000 2.785 100 I HA 0.952 5.105 4.170 -0.028 0.000 0.302 100 I C -1.491 174.722 176.117 0.159 0.000 1.069 100 I CA -0.840 60.504 61.300 0.074 0.000 1.045 100 I CB 2.700 40.394 38.000 -0.509 0.000 1.236 100 I HN 0.639 nan 8.210 nan 0.000 0.429 101 D N 3.520 124.103 120.400 0.304 0.000 2.639 101 D HA 0.572 5.195 4.640 -0.028 0.000 0.271 101 D C -1.331 175.234 176.300 0.441 0.000 1.254 101 D CA -0.632 53.575 54.000 0.345 0.000 0.810 101 D CB 1.679 42.750 40.800 0.453 0.000 1.351 101 D HN 0.613 nan 8.370 nan 0.000 0.427 102 I N 0.427 121.227 120.570 0.383 0.000 2.493 102 I HA 0.548 4.701 4.170 -0.028 0.000 0.298 102 I C -0.480 175.834 176.117 0.328 0.000 0.998 102 I CA -0.798 60.703 61.300 0.335 0.000 1.137 102 I CB 1.916 40.099 38.000 0.306 0.000 1.310 102 I HN 0.406 nan 8.210 nan 0.000 0.445 103 S N 3.533 119.366 115.700 0.223 0.000 2.521 103 S HA 0.428 4.882 4.470 -0.028 0.000 0.295 103 S C -0.203 174.466 174.600 0.114 0.000 1.098 103 S CA -0.664 57.644 58.200 0.180 0.000 0.999 103 S CB 1.061 64.267 63.200 0.011 0.000 1.034 103 S HN 0.691 nan 8.310 nan 0.000 0.483 104 N N 3.555 122.312 118.700 0.095 0.000 2.238 104 N HA 0.304 5.027 4.740 -0.028 0.000 0.222 104 N C 1.043 176.423 175.510 -0.216 0.000 1.133 104 N CA 0.026 53.051 53.050 -0.042 0.000 0.854 104 N CB 0.183 38.649 38.487 -0.035 0.000 1.041 104 N HN 0.575 nan 8.380 nan 0.000 0.510 105 I N 0.683 121.192 120.570 -0.102 0.000 2.361 105 I HA -0.194 3.959 4.170 -0.028 0.000 0.251 105 I C 1.202 177.233 176.117 -0.144 0.000 1.133 105 I CA 1.136 62.373 61.300 -0.104 0.000 1.413 105 I CB 0.117 38.073 38.000 -0.074 0.000 1.073 105 I HN 0.054 nan 8.210 nan 0.000 0.424 106 K N 1.493 121.797 120.400 -0.159 0.000 2.570 106 K HA 0.359 4.662 4.320 -0.028 0.000 0.210 106 K C 0.486 177.013 176.600 -0.122 0.000 1.048 106 K CA 0.319 56.516 56.287 -0.151 0.000 1.167 106 K CB 0.139 32.522 32.500 -0.195 0.000 0.892 106 K HN 0.352 nan 8.250 nan 0.000 0.480 107 G N 1.531 110.227 108.800 -0.173 0.000 2.725 107 G HA2 -0.265 3.678 3.960 -0.028 0.000 0.220 107 G HA3 -0.265 3.678 3.960 -0.028 0.000 0.220 107 G C -1.170 173.825 174.900 0.158 0.000 1.357 107 G CA -0.689 44.380 45.100 -0.052 0.000 0.866 107 G HN 0.233 nan 8.290 nan 0.000 0.548 108 F N 1.654 121.730 119.950 0.210 0.000 2.561 108 F HA 0.650 5.141 4.527 -0.060 0.000 0.313 108 F C 0.691 176.615 175.800 0.206 0.000 1.126 108 F CA -0.164 57.987 58.000 0.252 0.000 0.918 108 F CB 1.756 41.003 39.000 0.411 0.000 1.199 108 F HN 0.706 nan 8.300 nan 0.000 0.444 109 N N 3.057 121.573 118.700 -0.306 0.000 2.677 109 N HA 0.181 4.904 4.740 -0.028 0.000 0.242 109 N C -1.112 174.219 175.510 -0.299 0.000 1.044 109 N CA 0.392 53.358 53.050 -0.140 0.000 0.934 109 N CB 0.728 39.197 38.487 -0.030 0.000 1.595 109 N HN 0.237 nan 8.380 nan 0.000 0.459 110 V N 2.943 122.532 119.914 -0.542 0.000 2.656 110 V HA 0.524 4.627 4.120 -0.028 0.000 0.307 110 V C -2.503 173.418 176.094 -0.287 0.000 1.051 110 V CA -1.759 60.423 62.300 -0.197 0.000 0.893 110 V CB 2.546 34.366 31.823 -0.005 0.000 0.999 110 V HN 0.120 nan 8.190 nan 0.000 0.426 111 P HA 0.260 nan 4.420 nan 0.000 0.271 111 P C -0.840 176.632 177.300 0.287 0.000 1.218 111 P CA -0.199 63.118 63.100 0.362 0.000 0.780 111 P CB 1.010 32.960 31.700 0.416 0.000 0.901 112 M N 2.380 122.142 119.600 0.270 0.000 2.371 112 M HA 0.332 4.795 4.480 -0.028 0.000 0.287 112 M C -1.701 174.697 176.300 0.163 0.000 1.149 112 M CA -0.660 54.753 55.300 0.189 0.000 0.929 112 M CB 2.445 35.163 32.600 0.196 0.000 1.683 112 M HN 0.242 nan 8.290 nan 0.000 0.470 113 N N 3.341 122.100 118.700 0.098 0.000 2.362 113 N HA 0.453 5.177 4.740 -0.028 0.000 0.298 113 N C -2.300 173.319 175.510 0.182 0.000 1.048 113 N CA -0.193 52.935 53.050 0.130 0.000 0.858 113 N CB 1.674 40.213 38.487 0.088 0.000 1.218 113 N HN 0.621 nan 8.380 nan 0.000 0.488 114 F N 2.602 122.576 119.950 0.041 0.000 2.513 114 F HA 0.469 4.979 4.527 -0.028 0.000 0.358 114 F C -1.163 174.679 175.800 0.071 0.000 1.118 114 F CA -0.973 57.057 58.000 0.050 0.000 1.037 114 F CB 0.585 39.636 39.000 0.085 0.000 1.276 114 F HN 0.194 nan 8.300 nan 0.000 0.446 115 S N 7.375 123.223 115.700 0.247 0.000 2.526 115 S HA 0.617 5.070 4.470 -0.028 0.000 0.293 115 S C -2.765 171.876 174.600 0.069 0.000 1.092 115 S CA -1.284 56.956 58.200 0.067 0.000 0.980 115 S CB 2.687 65.912 63.200 0.042 0.000 1.048 115 S HN 0.415 nan 8.310 nan 0.000 0.483 116 P HA 0.146 nan 4.420 nan 0.000 0.274 116 P C 0.629 177.784 177.300 -0.242 0.000 1.231 116 P CA -0.212 62.730 63.100 -0.264 0.000 0.790 116 P CB 0.421 31.970 31.700 -0.253 0.000 0.951 117 T N -2.610 111.738 114.554 -0.343 0.000 3.100 117 T HA 0.024 4.357 4.350 -0.028 0.000 0.253 117 T C 0.916 175.499 174.700 -0.195 0.000 1.118 117 T CA 0.443 62.407 62.100 -0.228 0.000 1.058 117 T CB -0.603 68.129 68.868 -0.228 0.000 0.953 117 T HN 0.446 nan 8.240 nan 0.000 0.515 118 T N 0.723 115.142 114.554 -0.226 0.000 2.922 118 T HA 0.346 4.679 4.350 -0.028 0.000 0.285 118 T C 1.112 175.739 174.700 -0.123 0.000 1.005 118 T CA -0.824 61.176 62.100 -0.166 0.000 1.061 118 T CB 1.001 69.759 68.868 -0.183 0.000 1.007 118 T HN 0.218 nan 8.240 nan 0.000 0.502 119 R N 2.173 122.617 120.500 -0.092 0.000 2.316 119 R HA 0.074 4.397 4.340 -0.028 0.000 0.202 119 R C 2.234 178.495 176.300 -0.066 0.000 1.029 119 R CA 0.696 56.755 56.100 -0.069 0.000 1.018 119 R CB -0.225 30.042 30.300 -0.055 0.000 0.888 119 R HN 0.759 nan 8.270 nan 0.000 0.471 120 G N 0.423 109.176 108.800 -0.079 0.000 2.679 120 G HA2 -0.085 3.858 3.960 -0.028 0.000 0.212 120 G HA3 -0.085 3.858 3.960 -0.028 0.000 0.212 120 G C 0.469 175.332 174.900 -0.061 0.000 1.137 120 G CA 0.534 45.593 45.100 -0.068 0.000 0.787 120 G HN 0.441 nan 8.290 nan 0.000 0.534 121 c N -1.766 116.793 118.600 -0.067 0.000 3.321 121 c HA 0.852 5.405 4.570 -0.028 0.000 0.329 121 c C -0.335 173.725 174.090 -0.049 0.000 1.394 121 c CA -1.892 54.407 56.329 -0.050 0.000 1.291 121 c CB 1.355 43.837 42.510 -0.047 0.000 1.606 121 c HN 0.557 nan 8.230 nan 0.000 0.463 122 R N 1.244 121.724 120.500 -0.034 0.000 2.573 122 R HA 0.773 5.096 4.340 -0.028 0.000 0.272 122 R C 0.233 176.512 176.300 -0.035 0.000 1.009 122 R CA 0.107 56.190 56.100 -0.028 0.000 1.059 122 R CB 0.702 30.993 30.300 -0.014 0.000 1.112 122 R HN 1.194 nan 8.270 nan 0.000 0.517 123 G N 0.228 109.013 108.800 -0.025 0.000 2.557 123 G HA2 0.438 4.381 3.960 -0.028 0.000 0.292 123 G HA3 0.438 4.381 3.960 -0.028 0.000 0.292 123 G C -1.159 173.745 174.900 0.007 0.000 1.237 123 G CA -0.827 44.258 45.100 -0.024 0.000 0.978 123 G HN 0.433 nan 8.290 nan 0.000 0.498 124 V N -0.545 119.392 119.914 0.039 0.000 2.769 124 V HA 0.894 4.997 4.120 -0.028 0.000 0.312 124 V C -0.477 175.700 176.094 0.140 0.000 1.061 124 V CA -1.087 61.266 62.300 0.088 0.000 0.931 124 V CB 1.951 33.844 31.823 0.116 0.000 1.010 124 V HN 0.924 nan 8.190 nan 0.000 0.433 125 R N 3.970 124.551 120.500 0.134 0.000 2.626 125 R HA 0.679 5.002 4.340 -0.028 0.000 0.274 125 R C -1.966 174.434 176.300 0.167 0.000 1.031 125 R CA -0.431 55.761 56.100 0.152 0.000 0.898 125 R CB 1.725 32.095 30.300 0.116 0.000 1.222 125 R HN 0.789 nan 8.270 nan 0.000 0.455 126 c N 3.971 122.703 118.600 0.221 0.000 2.534 126 c HA 0.780 5.333 4.570 -0.028 0.000 0.309 126 c C 0.062 174.358 174.090 0.343 0.000 1.072 126 c CA 0.096 56.582 56.329 0.262 0.000 1.441 126 c CB 0.253 42.965 42.510 0.337 0.000 1.906 126 c HN 0.869 nan 8.230 nan 0.000 0.429 127 A N 3.775 126.733 122.820 0.231 0.000 2.630 127 A HA 0.717 5.020 4.320 -0.028 0.000 0.287 127 A C 0.845 178.517 177.584 0.147 0.000 1.040 127 A CA 0.592 52.776 52.037 0.246 0.000 0.971 127 A CB -0.256 18.858 19.000 0.189 0.000 1.241 127 A HN 1.350 nan 8.150 nan 0.000 0.558 128 A N 0.085 122.931 122.820 0.044 0.000 2.386 128 A HA 0.395 4.698 4.320 -0.028 0.000 0.246 128 A C 0.197 177.731 177.584 -0.084 0.000 1.089 128 A CA 0.223 52.236 52.037 -0.039 0.000 0.790 128 A CB 0.036 18.970 19.000 -0.110 0.000 1.042 128 A HN 0.224 nan 8.150 nan 0.000 0.497 129 D N 1.227 121.594 120.400 -0.055 0.000 2.688 129 D HA 0.204 4.827 4.640 -0.028 0.000 0.228 129 D C 0.959 177.198 176.300 -0.103 0.000 1.116 129 D CA 0.054 54.042 54.000 -0.020 0.000 1.023 129 D CB -0.663 40.158 40.800 0.035 0.000 1.100 129 D HN 0.416 nan 8.370 nan 0.000 0.487 130 I N 0.753 121.122 120.570 -0.335 0.000 2.226 130 I HA -0.255 3.898 4.170 -0.028 0.000 0.245 130 I C 2.117 178.227 176.117 -0.012 0.000 1.100 130 I CA 0.532 61.619 61.300 -0.355 0.000 1.374 130 I CB 0.099 37.547 38.000 -0.920 0.000 1.057 130 I HN 0.204 nan 8.210 nan 0.000 0.413 131 V N 0.942 120.908 119.914 0.087 0.000 2.358 131 V HA -0.191 3.913 4.120 -0.028 0.000 0.246 131 V C 2.561 178.713 176.094 0.098 0.000 1.047 131 V CA 2.087 64.487 62.300 0.165 0.000 1.035 131 V CB -1.363 30.600 31.823 0.234 0.000 0.658 131 V HN 0.568 nan 8.190 nan 0.000 0.452 132 G N -1.151 107.700 108.800 0.085 0.000 2.471 132 G HA2 -0.205 3.738 3.960 -0.028 0.000 0.219 132 G HA3 -0.205 3.738 3.960 -0.028 0.000 0.219 132 G C 1.412 176.345 174.900 0.055 0.000 1.125 132 G CA 0.451 45.588 45.100 0.062 0.000 0.775 132 G HN 0.580 nan 8.290 nan 0.000 0.548 133 Q N -1.105 118.746 119.800 0.086 0.000 2.282 133 Q HA 0.169 4.493 4.340 -0.028 0.000 0.206 133 Q C 0.629 176.676 176.000 0.078 0.000 0.878 133 Q CA -0.551 55.331 55.803 0.131 0.000 0.944 133 Q CB 0.715 29.571 28.738 0.197 0.000 1.100 133 Q HN 0.322 nan 8.270 nan 0.000 0.509 134 c N 3.454 122.053 118.600 -0.002 0.000 2.590 134 c HA 0.139 4.692 4.570 -0.028 0.000 0.411 134 c C -2.011 171.860 174.090 -0.365 0.000 1.420 134 c CA -1.495 54.659 56.329 -0.291 0.000 1.643 134 c CB -0.032 42.417 42.510 -0.101 0.000 2.528 134 c HN 0.205 nan 8.230 nan 0.000 0.606 135 P HA 0.120 nan 4.420 nan 0.000 0.266 135 P C 0.315 177.509 177.300 -0.177 0.000 1.195 135 P CA 0.540 63.461 63.100 -0.298 0.000 0.768 135 P CB 0.492 32.052 31.700 -0.233 0.000 0.838 136 A N 4.269 127.033 122.820 -0.092 0.000 1.927 136 A HA -0.276 4.027 4.320 -0.028 0.000 0.220 136 A C 1.796 179.334 177.584 -0.078 0.000 1.185 136 A CA 1.803 53.801 52.037 -0.066 0.000 0.639 136 A CB -1.050 17.931 19.000 -0.031 0.000 0.820 136 A HN 0.556 nan 8.150 nan 0.000 0.451 137 K N -0.700 119.665 120.400 -0.059 0.000 2.283 137 K HA 0.057 4.360 4.320 -0.028 0.000 0.202 137 K C 1.362 177.824 176.600 -0.231 0.000 1.048 137 K CA 0.951 57.186 56.287 -0.087 0.000 0.948 137 K CB -0.204 32.339 32.500 0.072 0.000 0.742 137 K HN 0.511 nan 8.250 nan 0.000 0.458 138 L N 0.372 121.444 121.223 -0.251 0.000 2.554 138 L HA 0.069 4.392 4.340 -0.028 0.000 0.225 138 L C 0.154 176.941 176.870 -0.138 0.000 1.104 138 L CA 0.033 54.722 54.840 -0.251 0.000 0.866 138 L CB 0.109 42.005 42.059 -0.271 0.000 1.047 138 L HN -0.044 nan 8.230 nan 0.000 0.468 139 K N 1.933 122.262 120.400 -0.117 0.000 2.383 139 K HA 0.316 4.619 4.320 -0.028 0.000 0.286 139 K C 0.225 176.793 176.600 -0.054 0.000 1.051 139 K CA -0.319 55.932 56.287 -0.061 0.000 0.974 139 K CB 1.055 33.523 32.500 -0.054 0.000 0.968 139 K HN 0.031 nan 8.250 nan 0.000 0.475 140 A N 5.759 128.564 122.820 -0.024 0.000 2.409 140 A HA 0.193 4.496 4.320 -0.028 0.000 0.267 140 A C -1.338 176.231 177.584 -0.024 0.000 1.127 140 A CA -1.323 50.697 52.037 -0.028 0.000 0.795 140 A CB 0.131 19.128 19.000 -0.006 0.000 1.061 140 A HN 0.568 nan 8.150 nan 0.000 0.502 141 P HA -0.129 nan 4.420 nan 0.000 0.219 141 P C 1.220 178.507 177.300 -0.022 0.000 1.146 141 P CA 1.845 64.928 63.100 -0.030 0.000 0.808 141 P CB 0.090 31.768 31.700 -0.036 0.000 0.779 142 G N -1.017 107.770 108.800 -0.021 0.000 3.088 142 G HA2 0.403 4.346 3.960 -0.028 0.000 0.212 142 G HA3 0.403 4.346 3.960 -0.028 0.000 0.212 142 G C 0.568 175.460 174.900 -0.012 0.000 1.173 142 G CA 0.383 45.474 45.100 -0.015 0.000 0.779 142 G HN 0.649 nan 8.290 nan 0.000 0.540 143 G N -2.003 106.793 108.800 -0.006 0.000 2.539 143 G HA2 0.530 4.473 3.960 -0.028 0.000 0.686 143 G HA3 0.530 4.473 3.960 -0.028 0.000 0.686 143 G C 0.292 175.212 174.900 0.033 0.000 1.258 143 G CA -0.034 45.067 45.100 0.002 0.000 0.846 143 G HN 2.106 nan 8.290 nan 0.000 0.647 144 G N -1.638 107.207 108.800 0.075 0.000 2.796 144 G HA2 0.275 4.218 3.960 -0.028 0.000 0.571 144 G HA3 0.275 4.218 3.960 -0.028 0.000 0.571 144 G C 0.280 175.278 174.900 0.164 0.000 1.370 144 G CA 0.577 45.766 45.100 0.149 0.000 0.856 144 G HN 2.507 nan 8.290 nan 0.000 0.538 145 c N 1.829 120.588 118.600 0.265 0.000 2.356 145 c HA 0.618 5.171 4.570 -0.028 0.000 0.324 145 c C 0.280 174.568 174.090 0.330 0.000 1.167 145 c CA -1.366 55.123 56.329 0.267 0.000 1.420 145 c CB -0.618 42.091 42.510 0.331 0.000 2.036 145 c HN 0.729 nan 8.230 nan 0.000 0.435 146 N N 3.909 122.707 118.700 0.163 0.000 2.479 146 N HA 0.111 4.834 4.740 -0.028 0.000 0.257 146 N C -0.006 175.615 175.510 0.185 0.000 1.232 146 N CA 0.430 53.538 53.050 0.098 0.000 0.920 146 N CB 0.866 39.325 38.487 -0.047 0.000 1.105 146 N HN 0.788 nan 8.380 nan 0.000 0.444 147 D N -0.305 120.116 120.400 0.035 0.000 2.357 147 D HA 0.057 4.681 4.640 -0.028 0.000 0.242 147 D C 0.555 176.826 176.300 -0.048 0.000 1.153 147 D CA -0.458 53.523 54.000 -0.033 0.000 0.918 147 D CB 0.798 41.509 40.800 -0.147 0.000 1.181 147 D HN 0.417 nan 8.370 nan 0.000 0.435 148 A N 1.239 124.033 122.820 -0.043 0.000 2.067 148 A HA -0.116 4.187 4.320 -0.028 0.000 0.219 148 A C 2.355 179.883 177.584 -0.094 0.000 1.158 148 A CA 1.124 53.029 52.037 -0.221 0.000 0.661 148 A CB -0.950 17.724 19.000 -0.542 0.000 0.801 148 A HN 0.776 nan 8.150 nan 0.000 0.452 149 C N -0.975 118.353 119.300 0.047 0.000 2.432 149 C HA -0.100 4.343 4.460 -0.028 0.000 0.277 149 C C 2.843 177.848 174.990 0.026 0.000 1.249 149 C CA 2.074 61.163 59.018 0.118 0.000 1.725 149 C CB -1.445 26.368 27.740 0.121 0.000 2.028 149 C HN 0.577 nan 8.230 nan 0.000 0.477 150 T N 0.719 115.249 114.554 -0.040 0.000 2.665 150 T HA -0.179 4.154 4.350 -0.028 0.000 0.268 150 T C 1.757 176.370 174.700 -0.146 0.000 1.035 150 T CA 2.214 64.267 62.100 -0.079 0.000 1.151 150 T CB -0.367 68.448 68.868 -0.088 0.000 0.862 150 T HN 0.484 nan 8.240 nan 0.000 0.438 151 V N -0.083 119.670 119.914 -0.268 0.000 2.323 151 V HA -0.018 4.085 4.120 -0.028 0.000 0.244 151 V C 1.937 177.695 176.094 -0.560 0.000 1.041 151 V CA 1.591 63.570 62.300 -0.534 0.000 1.025 151 V CB -0.520 30.749 31.823 -0.922 0.000 0.656 151 V HN 0.408 nan 8.190 nan 0.000 0.451 152 F N -1.419 118.487 119.950 -0.073 0.000 2.622 152 F HA 0.269 4.784 4.527 -0.020 0.000 0.288 152 F C 1.271 177.124 175.800 0.089 0.000 1.120 152 F CA -0.255 57.762 58.000 0.029 0.000 1.423 152 F CB -0.040 39.017 39.000 0.095 0.000 1.127 152 F HN -0.002 nan 8.300 nan 0.000 0.588 153 Q N 1.440 121.377 119.800 0.228 0.000 2.468 153 Q HA -0.177 4.146 4.340 -0.028 0.000 0.289 153 Q C -0.034 176.076 176.000 0.182 0.000 1.299 153 Q CA 1.178 57.076 55.803 0.158 0.000 0.838 153 Q CB -2.497 26.291 28.738 0.084 0.000 1.195 153 Q HN 0.528 nan 8.270 nan 0.000 0.456 154 T N -4.789 109.917 114.554 0.254 0.000 2.924 154 T HA 0.558 4.891 4.350 -0.028 0.000 0.291 154 T C 1.371 176.150 174.700 0.132 0.000 1.045 154 T CA -0.141 62.062 62.100 0.171 0.000 1.015 154 T CB 1.824 70.787 68.868 0.158 0.000 1.103 154 T HN 0.098 nan 8.240 nan 0.000 0.496 155 S N 0.305 116.042 115.700 0.061 0.000 2.383 155 S HA -0.232 4.221 4.470 -0.028 0.000 0.229 155 S C 1.709 176.311 174.600 0.004 0.000 1.030 155 S CA 1.412 59.636 58.200 0.040 0.000 1.002 155 S CB -0.890 62.320 63.200 0.018 0.000 0.829 155 S HN 0.884 nan 8.310 nan 0.000 0.467 156 E N 0.150 120.293 120.200 -0.095 0.000 2.147 156 E HA -0.241 4.092 4.350 -0.028 0.000 0.199 156 E C 1.326 177.766 176.600 -0.266 0.000 1.005 156 E CA 1.756 57.991 56.400 -0.275 0.000 0.810 156 E CB -0.171 29.208 29.700 -0.536 0.000 0.736 156 E HN 0.811 nan 8.360 nan 0.000 0.460 157 Y N -1.662 118.686 120.300 0.081 0.000 2.535 157 Y HA 0.116 4.676 4.550 0.017 0.000 0.266 157 Y C 2.175 178.148 175.900 0.121 0.000 1.088 157 Y CA 0.149 58.321 58.100 0.120 0.000 1.285 157 Y CB 0.239 38.806 38.460 0.177 0.000 1.166 157 Y HN 0.191 nan 8.280 nan 0.000 0.525 158 C N -2.366 117.079 119.300 0.241 0.000 2.673 158 C HA 0.255 4.698 4.460 -0.028 0.000 0.264 158 C C 1.411 176.473 174.990 0.119 0.000 1.304 158 C CA -0.655 58.459 59.018 0.160 0.000 1.727 158 C CB -1.121 26.694 27.740 0.125 0.000 1.932 158 C HN 0.667 nan 8.230 nan 0.000 0.563 159 c N 2.914 121.585 118.600 0.117 0.000 4.350 159 c HA -0.178 4.375 4.570 -0.028 0.000 0.302 159 c C 1.852 175.980 174.090 0.063 0.000 1.390 159 c CA 1.217 57.605 56.329 0.099 0.000 2.016 159 c CB -2.680 39.908 42.510 0.130 0.000 1.271 159 c HN 0.838 nan 8.230 nan 0.000 0.760 160 T N -3.490 111.096 114.554 0.053 0.000 3.067 160 T HA 0.302 4.635 4.350 -0.028 0.000 0.257 160 T C 0.609 175.326 174.700 0.029 0.000 1.105 160 T CA 1.247 63.369 62.100 0.038 0.000 1.104 160 T CB 0.426 69.316 68.868 0.038 0.000 0.925 160 T HN 0.860 nan 8.240 nan 0.000 0.498 161 T N -0.728 113.843 114.554 0.028 0.000 2.868 161 T HA 0.554 4.887 4.350 -0.028 0.000 0.306 161 T C 0.351 175.064 174.700 0.021 0.000 1.224 161 T CA 0.561 62.673 62.100 0.020 0.000 1.012 161 T CB 1.141 70.018 68.868 0.015 0.000 1.221 161 T HN 0.864 nan 8.240 nan 0.000 0.499 162 G N 2.647 111.457 108.800 0.017 0.000 2.547 162 G HA2 -0.180 3.763 3.960 -0.028 0.000 0.271 162 G HA3 -0.180 3.763 3.960 -0.028 0.000 0.271 162 G C -0.419 174.497 174.900 0.026 0.000 1.209 162 G CA 0.561 45.671 45.100 0.016 0.000 0.959 162 G HN 0.894 nan 8.290 nan 0.000 0.563 163 K N 0.227 120.645 120.400 0.030 0.000 2.626 163 K HA 0.515 4.818 4.320 -0.028 0.000 0.223 163 K C 0.723 177.359 176.600 0.060 0.000 0.992 163 K CA -0.292 56.025 56.287 0.049 0.000 1.024 163 K CB -0.029 32.497 32.500 0.043 0.000 1.225 163 K HN 1.139 nan 8.250 nan 0.000 0.498 164 c N 0.869 119.522 118.600 0.088 0.000 2.727 164 c HA 0.813 5.366 4.570 -0.028 0.000 0.401 164 c C 0.886 175.058 174.090 0.138 0.000 1.294 164 c CA -0.170 56.212 56.329 0.088 0.000 2.134 164 c CB -0.173 42.416 42.510 0.132 0.000 2.724 164 c HN 0.861 nan 8.230 nan 0.000 0.677 165 G N 1.383 110.174 108.800 -0.015 0.000 3.015 165 G HA2 0.780 4.723 3.960 -0.028 0.000 0.281 165 G HA3 0.780 4.723 3.960 -0.028 0.000 0.281 165 G C -3.205 171.352 174.900 -0.572 0.000 1.386 165 G CA -1.204 43.833 45.100 -0.105 0.000 0.959 165 G HN 0.624 nan 8.290 nan 0.000 0.522 166 P HA 0.298 nan 4.420 nan 0.000 0.270 166 P C 0.051 177.175 177.300 -0.293 0.000 1.223 166 P CA 0.023 62.752 63.100 -0.618 0.000 0.785 166 P CB 0.985 32.545 31.700 -0.234 0.000 0.923 167 T N -3.392 111.067 114.554 -0.159 0.000 2.864 167 T HA 0.299 4.632 4.350 -0.028 0.000 0.289 167 T C 1.162 175.878 174.700 0.026 0.000 1.082 167 T CA -0.670 61.412 62.100 -0.030 0.000 1.009 167 T CB 1.231 70.182 68.868 0.139 0.000 1.234 167 T HN 0.479 nan 8.240 nan 0.000 0.526 168 E N 0.156 120.334 120.200 -0.037 0.000 2.070 168 E HA -0.283 4.050 4.350 -0.028 0.000 0.197 168 E C 1.240 177.854 176.600 0.023 0.000 1.004 168 E CA 1.578 57.920 56.400 -0.098 0.000 0.805 168 E CB -0.695 28.828 29.700 -0.294 0.000 0.744 168 E HN 0.678 nan 8.360 nan 0.000 0.451 169 Y N 1.969 122.399 120.300 0.217 0.000 2.263 169 Y HA -0.130 4.434 4.550 0.023 0.000 0.292 169 Y C 3.080 179.235 175.900 0.425 0.000 1.130 169 Y CA 1.152 59.415 58.100 0.272 0.000 1.179 169 Y CB -0.636 37.933 38.460 0.181 0.000 0.998 169 Y HN 0.282 nan 8.280 nan 0.000 0.532 170 S N 0.264 116.248 115.700 0.474 0.000 2.382 170 S HA -0.192 4.261 4.470 -0.028 0.000 0.228 170 S C 1.981 176.809 174.600 0.381 0.000 1.027 170 S CA 1.041 59.502 58.200 0.436 0.000 0.991 170 S CB -0.453 62.897 63.200 0.250 0.000 0.823 170 S HN 0.415 nan 8.310 nan 0.000 0.469 171 R N -0.177 120.473 120.500 0.250 0.000 2.148 171 R HA 0.052 4.375 4.340 -0.028 0.000 0.227 171 R C 2.067 178.465 176.300 0.163 0.000 1.103 171 R CA 1.314 57.516 56.100 0.169 0.000 0.983 171 R CB -0.564 29.793 30.300 0.095 0.000 0.874 171 R HN 0.561 nan 8.270 nan 0.000 0.451 172 F N 0.848 120.860 119.950 0.104 0.000 2.069 172 F HA -0.223 4.273 4.527 -0.052 0.000 0.298 172 F C 1.573 177.338 175.800 -0.057 0.000 1.113 172 F CA 1.493 59.483 58.000 -0.016 0.000 1.214 172 F CB -0.388 38.569 39.000 -0.072 0.000 0.978 172 F HN -0.158 nan 8.300 nan 0.000 0.474 173 F N 0.548 120.421 119.950 -0.129 0.000 2.146 173 F HA -0.090 4.410 4.527 -0.045 0.000 0.298 173 F C 2.417 178.133 175.800 -0.140 0.000 1.096 173 F CA 1.652 59.531 58.000 -0.202 0.000 1.275 173 F CB -0.814 38.234 39.000 0.080 0.000 1.008 173 F HN -0.082 nan 8.300 nan 0.000 0.480 174 K N 0.811 121.310 120.400 0.165 0.000 2.057 174 K HA -0.128 4.175 4.320 -0.028 0.000 0.206 174 K C 2.174 178.782 176.600 0.014 0.000 1.050 174 K CA 1.180 57.532 56.287 0.107 0.000 0.935 174 K CB -0.277 32.308 32.500 0.141 0.000 0.715 174 K HN 0.034 nan 8.250 nan 0.000 0.439 175 R N -0.120 120.361 120.500 -0.033 0.000 2.081 175 R HA -0.045 4.278 4.340 -0.028 0.000 0.235 175 R C 2.140 178.378 176.300 -0.103 0.000 1.131 175 R CA 1.501 57.565 56.100 -0.060 0.000 0.960 175 R CB -0.254 30.006 30.300 -0.066 0.000 0.856 175 R HN 0.210 nan 8.270 nan 0.000 0.436 176 L N -0.727 120.375 121.223 -0.203 0.000 2.109 176 L HA -0.086 4.237 4.340 -0.028 0.000 0.207 176 L C 0.520 177.321 176.870 -0.115 0.000 1.086 176 L CA 0.465 55.173 54.840 -0.220 0.000 0.760 176 L CB 0.308 42.108 42.059 -0.430 0.000 0.910 176 L HN 0.245 nan 8.230 nan 0.000 0.437 177 c N -0.371 118.193 118.600 -0.059 0.000 3.164 177 c HA 0.274 4.827 4.570 -0.028 0.000 0.250 177 c C -1.354 172.756 174.090 0.033 0.000 1.151 177 c CA -0.934 55.405 56.329 0.017 0.000 1.449 177 c CB 0.571 43.128 42.510 0.078 0.000 1.825 177 c HN 0.132 nan 8.230 nan 0.000 0.478 178 P HA -0.073 nan 4.420 nan 0.000 0.222 178 P C 0.795 178.089 177.300 -0.010 0.000 1.147 178 P CA 1.486 64.588 63.100 0.003 0.000 0.790 178 P CB 0.209 31.907 31.700 -0.004 0.000 0.780 179 D N -1.105 119.301 120.400 0.011 0.000 2.340 179 D HA 0.156 4.779 4.640 -0.028 0.000 0.220 179 D C 0.734 177.045 176.300 0.018 0.000 1.039 179 D CA 0.316 54.318 54.000 0.004 0.000 0.866 179 D CB 0.028 40.846 40.800 0.031 0.000 0.913 179 D HN 0.109 nan 8.370 nan 0.000 0.523 180 A N 0.046 122.893 122.820 0.045 0.000 2.340 180 A HA 0.534 4.837 4.320 -0.028 0.000 0.331 180 A C -0.530 177.088 177.584 0.057 0.000 1.140 180 A CA -0.626 51.479 52.037 0.114 0.000 0.801 180 A CB 0.789 19.906 19.000 0.196 0.000 1.234 180 A HN -0.086 nan 8.150 nan 0.000 0.469 181 F N 1.525 121.503 119.950 0.046 0.000 2.578 181 F HA 0.148 4.654 4.527 -0.036 0.000 0.376 181 F C 1.794 177.611 175.800 0.028 0.000 1.085 181 F CA 1.406 59.409 58.000 0.006 0.000 1.260 181 F CB 0.982 39.958 39.000 -0.040 0.000 1.095 181 F HN 0.635 nan 8.300 nan 0.000 0.573 182 S N 2.355 118.189 115.700 0.222 0.000 2.520 182 S HA 0.211 4.664 4.470 -0.028 0.000 0.219 182 S C -0.456 174.351 174.600 0.344 0.000 1.028 182 S CA -0.023 58.328 58.200 0.253 0.000 0.921 182 S CB -0.186 63.210 63.200 0.326 0.000 0.844 182 S HN 0.632 nan 8.310 nan 0.000 0.495 183 Y N -3.013 117.377 120.300 0.150 0.000 2.689 183 Y HA 0.680 5.205 4.550 -0.041 0.000 0.333 183 Y C 0.553 176.538 175.900 0.141 0.000 1.208 183 Y CA -1.512 56.664 58.100 0.127 0.000 1.055 183 Y CB 0.572 39.118 38.460 0.144 0.000 1.304 183 Y HN -0.262 nan 8.280 nan 0.000 0.455 184 V N 1.240 121.179 119.914 0.042 0.000 2.332 184 V HA -0.244 3.859 4.120 -0.028 0.000 0.248 184 V C 1.588 177.564 176.094 -0.196 0.000 1.055 184 V CA 2.359 64.620 62.300 -0.066 0.000 1.038 184 V CB -0.543 31.287 31.823 0.013 0.000 0.651 184 V HN 0.771 nan 8.190 nan 0.000 0.450 185 L N -0.158 120.821 121.223 -0.406 0.000 2.728 185 L HA 0.240 4.563 4.340 -0.028 0.000 0.235 185 L C 0.458 176.954 176.870 -0.624 0.000 1.197 185 L CA -0.315 54.321 54.840 -0.340 0.000 0.992 185 L CB -0.214 41.844 42.059 -0.002 0.000 1.263 185 L HN 0.258 nan 8.230 nan 0.000 0.484 186 D N 2.078 121.899 120.400 -0.966 0.000 2.449 186 D HA -0.067 4.556 4.640 -0.028 0.000 0.236 186 D C 0.359 176.538 176.300 -0.203 0.000 1.149 186 D CA 0.208 53.865 54.000 -0.571 0.000 0.878 186 D CB 0.840 41.430 40.800 -0.351 0.000 1.198 186 D HN -0.026 nan 8.370 nan 0.000 0.446 187 K N 3.309 123.632 120.400 -0.128 0.000 2.472 187 K HA 0.100 4.403 4.320 -0.028 0.000 0.280 187 K C -2.269 174.187 176.600 -0.239 0.000 1.028 187 K CA -0.984 55.239 56.287 -0.106 0.000 1.045 187 K CB 0.310 32.773 32.500 -0.062 0.000 0.902 187 K HN 0.175 nan 8.250 nan 0.000 0.478 188 P HA -0.013 nan 4.420 nan 0.000 0.268 188 P C -0.533 176.571 177.300 -0.328 0.000 1.205 188 P CA -0.047 62.898 63.100 -0.259 0.000 0.771 188 P CB 0.787 32.530 31.700 0.072 0.000 0.858 189 T N -2.391 111.844 114.554 -0.533 0.000 3.296 189 T HA 0.157 4.490 4.350 -0.028 0.000 0.285 189 T C 0.249 174.938 174.700 -0.019 0.000 1.014 189 T CA -0.415 61.533 62.100 -0.254 0.000 0.920 189 T CB -0.918 67.764 68.868 -0.311 0.000 1.143 189 T HN 0.160 nan 8.240 nan 0.000 0.522 190 T N 2.502 117.125 114.554 0.115 0.000 2.916 190 T HA 0.400 4.734 4.350 -0.028 0.000 0.303 190 T C 0.238 175.032 174.700 0.157 0.000 1.025 190 T CA -0.257 61.973 62.100 0.218 0.000 1.142 190 T CB 1.121 70.144 68.868 0.259 0.000 0.947 190 T HN 0.193 nan 8.240 nan 0.000 0.544 191 V N 3.777 123.778 119.914 0.144 0.000 2.427 191 V HA 0.294 4.397 4.120 -0.028 0.000 0.286 191 V C 0.624 176.800 176.094 0.138 0.000 1.034 191 V CA -0.757 61.603 62.300 0.099 0.000 0.893 191 V CB 1.678 33.514 31.823 0.021 0.000 0.982 191 V HN 0.963 nan 8.190 nan 0.000 0.452 192 T N 4.239 118.861 114.554 0.113 0.000 2.749 192 T HA 0.359 4.692 4.350 -0.028 0.000 0.295 192 T C -0.154 174.510 174.700 -0.061 0.000 0.936 192 T CA -0.137 61.964 62.100 0.002 0.000 1.060 192 T CB 0.349 69.258 68.868 0.068 0.000 0.904 192 T HN 0.735 nan 8.240 nan 0.000 0.500 193 c N 5.005 123.533 118.600 -0.120 0.000 2.562 193 c HA 0.582 5.135 4.570 -0.028 0.000 0.332 193 c C -2.218 171.809 174.090 -0.105 0.000 1.201 193 c CA -1.896 54.388 56.329 -0.075 0.000 1.803 193 c CB 1.395 43.908 42.510 0.005 0.000 2.328 193 c HN 0.595 nan 8.230 nan 0.000 0.500 194 P HA 0.141 nan 4.420 nan 0.000 0.265 194 P C 0.081 177.338 177.300 -0.072 0.000 1.187 194 P CA 0.670 63.723 63.100 -0.078 0.000 0.766 194 P CB 0.252 31.904 31.700 -0.079 0.000 0.820 195 G N 1.819 110.584 108.800 -0.059 0.000 2.474 195 G HA2 0.189 4.132 3.960 -0.028 0.000 0.233 195 G HA3 0.189 4.132 3.960 -0.028 0.000 0.233 195 G C 0.134 175.019 174.900 -0.026 0.000 1.278 195 G CA 0.039 45.120 45.100 -0.032 0.000 0.861 195 G HN 0.587 nan 8.290 nan 0.000 0.567 196 S N -0.357 115.346 115.700 0.005 0.000 3.672 196 S HA -0.194 4.259 4.470 -0.028 0.000 0.319 196 S C 0.886 175.441 174.600 -0.076 0.000 1.151 196 S CA 0.722 58.918 58.200 -0.007 0.000 0.911 196 S CB -1.900 61.290 63.200 -0.016 0.000 0.939 196 S HN 0.909 nan 8.310 nan 0.000 0.524 197 S N 2.098 117.725 115.700 -0.122 0.000 2.624 197 S HA 0.497 4.950 4.470 -0.028 0.000 0.263 197 S C 0.638 174.913 174.600 -0.541 0.000 1.287 197 S CA -0.679 57.308 58.200 -0.355 0.000 0.990 197 S CB 0.431 63.338 63.200 -0.488 0.000 0.950 197 S HN 0.499 nan 8.310 nan 0.000 0.561 198 N N -0.372 117.878 118.700 -0.750 0.000 2.432 198 N HA 0.592 5.315 4.740 -0.028 0.000 0.292 198 N C -1.484 173.316 175.510 -1.183 0.000 1.193 198 N CA -0.315 52.273 53.050 -0.769 0.000 0.878 198 N CB 1.011 39.257 38.487 -0.400 0.000 1.252 198 N HN 0.517 nan 8.380 nan 0.000 0.520 199 Y N -0.764 119.191 120.300 -0.575 0.000 2.615 199 Y HA 0.477 5.012 4.550 -0.025 0.000 0.341 199 Y C -0.092 175.654 175.900 -0.257 0.000 1.089 199 Y CA -0.995 56.836 58.100 -0.449 0.000 1.049 199 Y CB 1.975 40.076 38.460 -0.599 0.000 1.296 199 Y HN 0.236 nan 8.280 nan 0.000 0.470 200 R N 1.065 121.618 120.500 0.088 0.000 2.575 200 R HA 0.781 5.104 4.340 -0.028 0.000 0.293 200 R C -2.345 174.027 176.300 0.120 0.000 0.983 200 R CA -0.651 55.482 56.100 0.055 0.000 0.887 200 R CB 1.677 31.978 30.300 0.003 0.000 1.184 200 R HN 0.572 nan 8.270 nan 0.000 0.445 201 V N 3.744 123.652 119.914 -0.010 0.000 2.357 201 V HA 0.366 4.469 4.120 -0.028 0.000 0.284 201 V C -0.356 175.534 176.094 -0.340 0.000 1.018 201 V CA -0.457 61.736 62.300 -0.178 0.000 0.841 201 V CB 1.769 33.384 31.823 -0.346 0.000 0.991 201 V HN 0.791 nan 8.190 nan 0.000 0.437 202 T N 5.907 120.290 114.554 -0.285 0.000 2.770 202 T HA 0.601 4.935 4.350 -0.028 0.000 0.283 202 T C -0.510 174.018 174.700 -0.286 0.000 0.988 202 T CA -0.175 61.778 62.100 -0.246 0.000 0.957 202 T CB 0.548 69.376 68.868 -0.066 0.000 0.930 202 T HN 0.247 nan 8.240 nan 0.000 0.443 203 F N 1.082 121.049 119.950 0.029 0.000 2.396 203 F HA 0.339 4.848 4.527 -0.031 0.000 0.343 203 F C 1.242 177.038 175.800 -0.008 0.000 1.104 203 F CA -1.274 56.736 58.000 0.016 0.000 1.161 203 F CB 0.133 39.129 39.000 -0.007 0.000 1.146 203 F HN 0.679 nan 8.300 nan 0.000 0.522 204 c N 3.040 121.765 118.600 0.208 0.000 4.209 204 c HA -0.123 4.430 4.570 -0.028 0.000 0.305 204 c C -1.922 172.220 174.090 0.087 0.000 1.339 204 c CA -1.394 55.008 56.329 0.121 0.000 2.062 204 c CB -2.907 39.620 42.510 0.029 0.000 1.307 204 c HN 0.511 nan 8.230 nan 0.000 0.706 205 P HA 0.290 nan 4.420 nan 0.000 0.272 205 P C 0.771 178.109 177.300 0.064 0.000 1.230 205 P CA 1.228 64.367 63.100 0.065 0.000 0.788 205 P CB 0.941 32.682 31.700 0.069 0.000 0.949 206 T N -2.716 111.866 114.554 0.046 0.000 3.010 206 T HA 0.367 4.700 4.350 -0.028 0.000 0.253 206 T C 0.974 175.694 174.700 0.034 0.000 0.939 206 T CA 0.224 62.349 62.100 0.042 0.000 0.910 206 T CB -0.369 68.520 68.868 0.035 0.000 1.226 206 T HN 0.497 nan 8.240 nan 0.000 0.508 207 A N 0.000 122.837 122.820 0.028 0.000 2.254 207 A HA 0.000 4.303 4.320 -0.028 0.000 0.244 207 A CA 0.000 52.049 52.037 0.021 0.000 0.836 207 A CB 0.000 19.009 19.000 0.014 0.000 0.831 207 A HN 0.000 nan 8.150 nan 0.000 0.486