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 3k4z_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLEDNSSTLP PYKNDLLYER TFDEGLCYPW HTCEDSGGKC SFDVVDVPGQ DATA SEQUENCE PGNKAFAVTV LDKGQNRWSV QMRHRGLTLE QGHTYRVRLK IWADASCKVY DATA SEQUENCE IKIGQMGEPY AEYWNNKWSP YTLTAGKVLE IDETFVMDKP TDDTCEFTFH DATA SEQUENCE LGGELAATPP YTVYLDDVSL YDPEYTKPVE YILPQPDVRV NQVGYLPEGK DATA SEQUENCE KVATVVCNST QPVKWQLKNA AGVVVLEGYT EPKGLXXXXX DYVHWLDFSD DATA SEQUENCE FATEGIGYYF ELPTVNSPTN YSHPFDIRKD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.257 176.300 -0.072 0.000 1.140 1 M CA 0.000 55.272 55.300 -0.047 0.000 0.988 1 M CB 0.000 32.567 32.600 -0.054 0.000 1.302 2 L N 0.322 121.528 121.223 -0.028 0.000 2.156 2 L HA 0.068 4.407 4.340 -0.001 0.000 0.208 2 L C 1.040 177.598 176.870 -0.520 0.000 1.095 2 L CA 0.805 55.621 54.840 -0.040 0.000 0.770 2 L CB -0.351 41.873 42.059 0.276 0.000 0.914 2 L HN 0.896 nan 8.230 nan 0.000 0.439 3 E N 1.530 121.420 120.200 -0.516 0.000 2.608 3 E HA -0.180 4.169 4.350 -0.001 0.000 0.259 3 E C 0.363 176.602 176.600 -0.601 0.000 0.951 3 E CA 0.465 56.422 56.400 -0.738 0.000 0.945 3 E CB 0.576 30.122 29.700 -0.257 0.000 0.916 3 E HN 0.311 nan 8.360 nan 0.000 0.477 4 D N 2.625 122.646 120.400 -0.632 0.000 2.389 4 D HA -0.012 4.628 4.640 -0.001 0.000 0.206 4 D C -0.290 175.840 176.300 -0.282 0.000 1.055 4 D CA 0.152 53.936 54.000 -0.361 0.000 0.856 4 D CB -0.516 40.131 40.800 -0.255 0.000 0.957 4 D HN 0.666 nan 8.370 nan 0.000 0.509 5 N N -0.021 118.526 118.700 -0.254 0.000 2.710 5 N HA -0.235 4.504 4.740 -0.001 0.000 0.249 5 N C -0.708 174.726 175.510 -0.128 0.000 1.059 5 N CA 0.748 53.643 53.050 -0.258 0.000 0.720 5 N CB -1.326 36.687 38.487 -0.791 0.000 0.983 5 N HN 0.263 nan 8.380 nan 0.000 0.544 6 S N -0.284 115.401 115.700 -0.026 0.000 2.546 6 S HA 0.131 4.601 4.470 -0.001 0.000 0.290 6 S C 1.528 176.203 174.600 0.124 0.000 1.290 6 S CA 0.108 58.328 58.200 0.033 0.000 1.069 6 S CB 0.630 63.856 63.200 0.042 0.000 0.846 6 S HN 0.384 nan 8.310 nan 0.000 0.495 7 S N 3.183 118.971 115.700 0.146 0.000 2.406 7 S HA -0.089 4.381 4.470 -0.001 0.000 0.228 7 S C 1.603 176.257 174.600 0.090 0.000 1.020 7 S CA 1.187 59.491 58.200 0.174 0.000 0.965 7 S CB -0.717 62.582 63.200 0.165 0.000 0.798 7 S HN 0.945 nan 8.310 nan 0.000 0.488 8 T N -1.181 113.409 114.554 0.061 0.000 2.971 8 T HA 0.451 4.801 4.350 -0.001 0.000 0.252 8 T C 0.476 175.181 174.700 0.008 0.000 1.022 8 T CA -0.449 61.669 62.100 0.030 0.000 0.980 8 T CB -0.325 68.561 68.868 0.030 0.000 1.044 8 T HN 0.226 nan 8.240 nan 0.000 0.501 9 L N 2.262 123.494 121.223 0.014 0.000 2.421 9 L HA 0.493 4.833 4.340 -0.001 0.000 0.263 9 L C -1.984 174.850 176.870 -0.060 0.000 1.122 9 L CA -2.616 52.216 54.840 -0.013 0.000 0.804 9 L CB 0.452 42.526 42.059 0.025 0.000 1.150 9 L HN 0.010 nan 8.230 nan 0.000 0.457 10 P HA 0.140 nan 4.420 nan 0.000 0.272 10 P C -2.586 174.649 177.300 -0.109 0.000 1.254 10 P CA -1.166 61.752 63.100 -0.303 0.000 0.795 10 P CB -0.665 30.510 31.700 -0.875 0.000 1.022 11 P HA -0.025 nan 4.420 nan 0.000 0.264 11 P C 0.509 177.889 177.300 0.134 0.000 1.193 11 P CA 0.228 63.372 63.100 0.073 0.000 0.763 11 P CB -0.025 31.729 31.700 0.090 0.000 0.810 12 Y N 5.786 126.104 120.300 0.030 0.000 2.151 12 Y HA -0.313 4.237 4.550 0.000 0.000 0.284 12 Y C 2.108 178.020 175.900 0.021 0.000 1.166 12 Y CA 2.101 60.212 58.100 0.019 0.000 1.163 12 Y CB -0.273 38.185 38.460 -0.003 0.000 0.974 12 Y HN 0.346 nan 8.280 nan 0.000 0.511 13 K N -0.768 119.673 120.400 0.067 0.000 2.209 13 K HA -0.152 4.168 4.320 -0.001 0.000 0.204 13 K C 0.855 177.407 176.600 -0.080 0.000 1.048 13 K CA 1.777 58.039 56.287 -0.041 0.000 0.940 13 K CB -0.360 32.156 32.500 0.026 0.000 0.729 13 K HN 0.304 nan 8.250 nan 0.000 0.451 14 N N 1.189 119.919 118.700 0.050 0.000 2.270 14 N HA 0.014 4.754 4.740 -0.001 0.000 0.198 14 N C -0.724 174.939 175.510 0.255 0.000 1.117 14 N CA 0.175 53.322 53.050 0.161 0.000 0.845 14 N CB 0.311 38.959 38.487 0.267 0.000 0.980 14 N HN 0.299 nan 8.380 nan 0.000 0.486 15 D N 0.567 121.019 120.400 0.088 0.000 2.177 15 D HA 0.151 4.790 4.640 -0.001 0.000 0.247 15 D C 0.897 177.142 176.300 -0.092 0.000 1.063 15 D CA -0.533 53.475 54.000 0.014 0.000 0.867 15 D CB 1.945 42.688 40.800 -0.095 0.000 1.168 15 D HN -0.159 nan 8.370 nan 0.000 0.445 16 L N 3.110 124.226 121.223 -0.178 0.000 2.465 16 L HA 0.072 4.412 4.340 -0.001 0.000 0.224 16 L C 0.689 177.366 176.870 -0.322 0.000 1.145 16 L CA 0.759 55.378 54.840 -0.369 0.000 0.834 16 L CB -0.286 41.516 42.059 -0.428 0.000 0.944 16 L HN 0.312 nan 8.230 nan 0.000 0.451 17 L N -2.649 118.397 121.223 -0.295 0.000 2.343 17 L HA 0.145 4.484 4.340 -0.001 0.000 0.275 17 L C 0.582 177.339 176.870 -0.187 0.000 1.056 17 L CA -0.403 54.266 54.840 -0.285 0.000 0.804 17 L CB 0.725 42.701 42.059 -0.139 0.000 1.203 17 L HN -0.049 nan 8.230 nan 0.000 0.440 18 Y N -0.424 120.019 120.300 0.237 0.000 2.509 18 Y HA 0.119 4.668 4.550 -0.001 0.000 0.270 18 Y C 0.663 176.764 175.900 0.334 0.000 1.103 18 Y CA 0.001 58.260 58.100 0.265 0.000 1.278 18 Y CB 0.714 39.297 38.460 0.205 0.000 1.087 18 Y HN 0.501 nan 8.280 nan 0.000 0.542 19 E N -0.189 120.247 120.200 0.393 0.000 2.246 19 E HA 0.412 4.762 4.350 -0.001 0.000 0.266 19 E C -0.096 176.531 176.600 0.045 0.000 0.880 19 E CA -0.324 56.184 56.400 0.180 0.000 0.762 19 E CB 1.040 30.825 29.700 0.143 0.000 1.180 19 E HN 0.111 nan 8.360 nan 0.000 0.416 20 R N 1.512 121.901 120.500 -0.185 0.000 2.444 20 R HA 0.110 4.449 4.340 -0.001 0.000 0.201 20 R C 1.359 177.423 176.300 -0.394 0.000 0.861 20 R CA 0.967 56.947 56.100 -0.200 0.000 1.034 20 R CB 0.352 30.664 30.300 0.020 0.000 1.347 20 R HN 0.609 nan 8.270 nan 0.000 0.659 21 T N -2.119 112.214 114.554 -0.368 0.000 3.039 21 T HA 0.089 4.438 4.350 -0.001 0.000 0.250 21 T C 0.693 175.375 174.700 -0.030 0.000 1.052 21 T CA 0.201 62.211 62.100 -0.150 0.000 1.125 21 T CB -0.080 68.758 68.868 -0.048 0.000 0.908 21 T HN 0.155 nan 8.240 nan 0.000 0.473 22 F N 1.455 121.438 119.950 0.055 0.000 2.973 22 F HA -0.196 4.330 4.527 -0.001 0.000 0.299 22 F C 0.591 176.431 175.800 0.068 0.000 0.737 22 F CA 0.627 58.669 58.000 0.070 0.000 1.151 22 F CB -2.552 36.494 39.000 0.077 0.000 1.440 22 F HN 0.236 nan 8.300 nan 0.000 0.367 23 D N 0.570 121.055 120.400 0.143 0.000 2.312 23 D HA -0.051 4.589 4.640 -0.001 0.000 0.211 23 D C 1.766 178.112 176.300 0.077 0.000 0.964 23 D CA 1.157 55.218 54.000 0.102 0.000 0.877 23 D CB -0.089 40.739 40.800 0.045 0.000 0.924 23 D HN 0.461 nan 8.370 nan 0.000 0.515 24 E N -0.459 119.787 120.200 0.077 0.000 2.502 24 E HA 0.245 4.594 4.350 -0.001 0.000 0.194 24 E C 1.453 178.121 176.600 0.114 0.000 1.062 24 E CA 0.454 56.903 56.400 0.081 0.000 0.867 24 E CB 0.121 29.862 29.700 0.068 0.000 0.888 24 E HN 0.221 nan 8.360 nan 0.000 0.510 25 G N 0.159 109.050 108.800 0.150 0.000 2.176 25 G HA2 -0.277 3.682 3.960 -0.001 0.000 0.253 25 G HA3 -0.277 3.682 3.960 -0.001 0.000 0.253 25 G C -0.003 175.018 174.900 0.202 0.000 0.979 25 G CA 0.094 45.292 45.100 0.165 0.000 0.641 25 G HN 0.215 nan 8.290 nan 0.000 0.530 26 L N -0.003 121.355 121.223 0.225 0.000 2.331 26 L HA 0.570 4.910 4.340 -0.001 0.000 0.275 26 L C 1.779 178.875 176.870 0.376 0.000 1.022 26 L CA -0.693 54.301 54.840 0.258 0.000 0.812 26 L CB 1.758 43.929 42.059 0.186 0.000 1.257 26 L HN 0.450 nan 8.230 nan 0.000 0.435 27 C N -1.249 118.294 119.300 0.405 0.000 3.403 27 C HA 0.216 4.675 4.460 -0.001 0.000 0.317 27 C C 0.685 175.863 174.990 0.313 0.000 1.346 27 C CA -0.611 58.675 59.018 0.447 0.000 1.743 27 C CB -0.980 26.928 27.740 0.280 0.000 2.308 27 C HN 0.666 nan 8.230 nan 0.000 0.675 28 Y N 4.194 124.585 120.300 0.152 0.000 2.712 28 Y HA 0.309 4.858 4.550 -0.001 0.000 0.333 28 Y C -1.629 174.273 175.900 0.003 0.000 1.225 28 Y CA -0.915 57.211 58.100 0.043 0.000 1.499 28 Y CB 0.778 39.251 38.460 0.021 0.000 1.288 28 Y HN 0.159 nan 8.280 nan 0.000 0.575 29 P HA 0.011 nan 4.420 nan 0.000 0.249 29 P C -0.979 175.833 177.300 -0.814 0.000 1.229 29 P CA 0.135 62.330 63.100 -1.508 0.000 0.788 29 P CB -0.036 30.793 31.700 -1.451 0.000 1.072 30 W N 2.964 123.973 121.300 -0.485 0.000 2.257 30 W HA 0.126 4.785 4.660 -0.001 0.000 0.337 30 W C 1.464 177.768 176.519 -0.357 0.000 1.321 30 W CA 0.855 57.936 57.345 -0.439 0.000 1.267 30 W CB 0.031 29.060 29.460 -0.718 0.000 1.187 30 W HN 0.197 nan 8.180 nan 0.000 0.565 31 H N -0.384 118.616 119.070 -0.117 0.000 2.981 31 H HA 0.446 5.002 4.556 -0.001 0.000 0.327 31 H C -0.576 174.750 175.328 -0.004 0.000 1.342 31 H CA -0.938 55.003 56.048 -0.179 0.000 1.123 31 H CB 0.469 30.124 29.762 -0.178 0.000 1.851 31 H HN 0.274 nan 8.280 nan 0.000 0.531 32 T N -1.288 113.236 114.554 -0.049 0.000 2.902 32 T HA 0.520 4.869 4.350 -0.001 0.000 0.280 32 T C 0.082 174.830 174.700 0.079 0.000 0.992 32 T CA -0.639 61.468 62.100 0.012 0.000 1.015 32 T CB 1.213 70.104 68.868 0.039 0.000 1.044 32 T HN 0.794 nan 8.240 nan 0.000 0.520 33 C N 1.293 120.638 119.300 0.075 0.000 2.609 33 C HA 0.644 5.104 4.460 -0.001 0.000 0.313 33 C C -1.046 173.989 174.990 0.075 0.000 1.175 33 C CA -0.423 58.656 59.018 0.101 0.000 1.434 33 C CB 0.594 28.401 27.740 0.111 0.000 2.005 33 C HN 1.064 nan 8.230 nan 0.000 0.471 34 E N 2.978 123.222 120.200 0.073 0.000 2.176 34 E HA 0.543 4.892 4.350 -0.001 0.000 0.267 34 E C -1.448 175.186 176.600 0.056 0.000 0.893 34 E CA -0.107 56.321 56.400 0.047 0.000 0.761 34 E CB 1.897 31.622 29.700 0.042 0.000 1.133 34 E HN 0.739 nan 8.360 nan 0.000 0.409 35 D N 0.288 120.715 120.400 0.046 0.000 2.596 35 D HA 0.183 4.822 4.640 -0.001 0.000 0.234 35 D C -0.963 175.351 176.300 0.023 0.000 1.181 35 D CA -0.458 53.586 54.000 0.074 0.000 0.856 35 D CB 1.217 42.118 40.800 0.169 0.000 1.498 35 D HN 0.331 nan 8.370 nan 0.000 0.446 36 S N 1.132 116.857 115.700 0.041 0.000 3.378 36 S HA -0.055 4.415 4.470 -0.001 0.000 0.365 36 S C 1.277 175.848 174.600 -0.048 0.000 0.951 36 S CA 1.187 59.388 58.200 0.000 0.000 1.274 36 S CB -2.281 60.916 63.200 -0.005 0.000 0.915 36 S HN 1.851 nan 8.310 nan 0.000 0.513 37 G N -0.573 108.211 108.800 -0.027 0.000 2.199 37 G HA2 0.008 3.968 3.960 -0.001 0.000 0.254 37 G HA3 0.008 3.968 3.960 -0.001 0.000 0.254 37 G C 0.731 175.606 174.900 -0.042 0.000 0.982 37 G CA 0.154 45.233 45.100 -0.035 0.000 0.632 37 G HN 2.078 nan 8.290 nan 0.000 0.529 38 G N 0.188 108.958 108.800 -0.049 0.000 2.442 38 G HA2 0.508 4.468 3.960 -0.001 0.000 0.249 38 G HA3 0.508 4.468 3.960 -0.001 0.000 0.249 38 G C -0.226 174.656 174.900 -0.030 0.000 1.263 38 G CA 0.095 45.165 45.100 -0.051 0.000 0.846 38 G HN 0.310 nan 8.290 nan 0.000 0.555 39 K N 0.194 120.570 120.400 -0.040 0.000 2.501 39 K HA 0.560 4.880 4.320 -0.001 0.000 0.252 39 K C -0.542 176.024 176.600 -0.057 0.000 0.934 39 K CA -0.454 55.813 56.287 -0.034 0.000 0.797 39 K CB 1.554 34.034 32.500 -0.034 0.000 1.270 39 K HN 0.862 nan 8.250 nan 0.000 0.431 40 C N -1.054 118.223 119.300 -0.039 0.000 3.321 40 C HA 0.845 5.305 4.460 -0.001 0.000 0.329 40 C C -0.348 174.631 174.990 -0.018 0.000 1.394 40 C CA -0.860 58.118 59.018 -0.067 0.000 1.291 40 C CB 1.370 29.059 27.740 -0.085 0.000 1.606 40 C HN 0.890 nan 8.230 nan 0.000 0.463 41 S N 0.171 115.841 115.700 -0.050 0.000 2.667 41 S HA 0.971 5.441 4.470 -0.001 0.000 0.292 41 S C -0.959 173.639 174.600 -0.003 0.000 1.126 41 S CA -0.532 57.659 58.200 -0.015 0.000 0.881 41 S CB 1.762 64.902 63.200 -0.100 0.000 1.132 41 S HN 2.191 nan 8.310 nan 0.000 0.492 42 F N -0.781 119.072 119.950 -0.162 0.000 2.645 42 F HA 0.923 5.450 4.527 -0.001 0.000 0.310 42 F C -1.257 174.446 175.800 -0.162 0.000 1.102 42 F CA -0.616 57.225 58.000 -0.264 0.000 0.952 42 F CB 1.565 40.420 39.000 -0.242 0.000 1.326 42 F HN 0.673 nan 8.300 nan 0.000 0.456 43 D N 0.340 120.647 120.400 -0.155 0.000 2.665 43 D HA 0.577 5.216 4.640 -0.001 0.000 0.287 43 D C -1.820 174.499 176.300 0.032 0.000 1.266 43 D CA -0.316 53.616 54.000 -0.114 0.000 0.830 43 D CB 2.995 43.706 40.800 -0.148 0.000 1.356 43 D HN 0.517 nan 8.370 nan 0.000 0.437 44 V N 1.394 121.360 119.914 0.087 0.000 2.409 44 V HA 0.640 4.760 4.120 -0.001 0.000 0.291 44 V C 0.047 176.185 176.094 0.073 0.000 1.020 44 V CA -0.674 61.688 62.300 0.104 0.000 0.848 44 V CB 1.233 33.176 31.823 0.200 0.000 0.990 44 V HN 0.455 nan 8.190 nan 0.000 0.430 45 V N 0.730 120.688 119.914 0.073 0.000 3.040 45 V HA 0.713 4.832 4.120 -0.001 0.000 0.312 45 V C -0.626 175.521 176.094 0.089 0.000 1.115 45 V CA -0.928 61.420 62.300 0.080 0.000 0.998 45 V CB 2.262 34.142 31.823 0.095 0.000 1.042 45 V HN 0.633 nan 8.190 nan 0.000 0.433 46 D N 1.425 121.867 120.400 0.069 0.000 2.382 46 D HA 0.386 5.026 4.640 -0.001 0.000 0.240 46 D C -0.238 176.091 176.300 0.048 0.000 1.146 46 D CA 0.209 54.245 54.000 0.060 0.000 0.897 46 D CB 1.785 42.609 40.800 0.041 0.000 1.197 46 D HN 0.545 nan 8.370 nan 0.000 0.432 47 V N 3.938 123.882 119.914 0.050 0.000 2.350 47 V HA 0.222 4.342 4.120 -0.001 0.000 0.276 47 V C -2.062 174.023 176.094 -0.016 0.000 1.028 47 V CA -1.623 60.695 62.300 0.030 0.000 0.860 47 V CB 1.259 33.137 31.823 0.091 0.000 0.990 47 V HN 0.379 nan 8.190 nan 0.000 0.453 48 P HA 0.211 nan 4.420 nan 0.000 0.264 48 P C 1.028 178.285 177.300 -0.071 0.000 1.193 48 P CA 1.219 64.294 63.100 -0.043 0.000 0.763 48 P CB 0.641 32.318 31.700 -0.038 0.000 0.810 49 G N 2.406 111.173 108.800 -0.055 0.000 2.184 49 G HA2 -0.281 3.678 3.960 -0.001 0.000 0.264 49 G HA3 -0.281 3.678 3.960 -0.001 0.000 0.264 49 G C 0.079 174.940 174.900 -0.066 0.000 0.975 49 G CA -0.167 44.894 45.100 -0.065 0.000 0.642 49 G HN 0.609 nan 8.290 nan 0.000 0.536 50 Q N 0.737 120.505 119.800 -0.054 0.000 3.064 50 Q HA 0.273 4.612 4.340 -0.001 0.000 0.258 50 Q C -2.661 173.334 176.000 -0.007 0.000 0.972 50 Q CA -1.737 54.043 55.803 -0.038 0.000 0.761 50 Q CB 2.311 31.015 28.738 -0.057 0.000 1.281 50 Q HN 0.341 nan 8.270 nan 0.000 0.455 51 P HA -0.034 nan 4.420 nan 0.000 0.265 51 P C 0.905 178.216 177.300 0.018 0.000 1.193 51 P CA 1.111 64.217 63.100 0.009 0.000 0.765 51 P CB 1.047 32.753 31.700 0.010 0.000 0.823 52 G N 1.713 110.527 108.800 0.023 0.000 2.253 52 G HA2 -0.245 3.714 3.960 -0.001 0.000 0.251 52 G HA3 -0.245 3.714 3.960 -0.001 0.000 0.251 52 G C 0.410 175.332 174.900 0.038 0.000 0.998 52 G CA 0.015 45.130 45.100 0.025 0.000 0.621 52 G HN 0.731 nan 8.290 nan 0.000 0.524 53 N N 1.042 119.771 118.700 0.047 0.000 2.438 53 N HA 0.543 5.283 4.740 -0.001 0.000 0.282 53 N C -0.211 175.359 175.510 0.100 0.000 1.037 53 N CA -0.081 53.014 53.050 0.075 0.000 0.942 53 N CB 0.765 39.294 38.487 0.071 0.000 1.136 53 N HN 0.467 nan 8.380 nan 0.000 0.481 54 K N 1.202 121.685 120.400 0.138 0.000 2.221 54 K HA 0.810 5.130 4.320 -0.001 0.000 0.243 54 K C -1.039 175.697 176.600 0.227 0.000 0.968 54 K CA -1.011 55.373 56.287 0.163 0.000 0.846 54 K CB 1.822 34.418 32.500 0.160 0.000 1.141 54 K HN 0.551 nan 8.250 nan 0.000 0.434 55 A N 1.491 124.407 122.820 0.161 0.000 2.414 55 A HA 0.500 4.820 4.320 -0.001 0.000 0.306 55 A C -1.397 176.063 177.584 -0.206 0.000 1.054 55 A CA -0.662 51.401 52.037 0.044 0.000 0.724 55 A CB 0.611 19.662 19.000 0.084 0.000 1.267 55 A HN 0.642 nan 8.150 nan 0.000 0.418 56 F N 2.281 121.632 119.950 -0.998 0.000 2.543 56 F HA 0.444 4.970 4.527 -0.001 0.000 0.375 56 F C 0.521 175.968 175.800 -0.587 0.000 1.075 56 F CA 0.024 57.426 58.000 -0.997 0.000 1.225 56 F CB 0.550 38.556 39.000 -1.657 0.000 1.099 56 F HN 0.705 nan 8.300 nan 0.000 0.561 57 A N 6.505 128.851 122.820 -0.790 0.000 2.340 57 A HA 0.661 4.981 4.320 -0.001 0.000 0.297 57 A C -1.613 175.488 177.584 -0.805 0.000 1.195 57 A CA -0.602 50.962 52.037 -0.789 0.000 0.769 57 A CB 0.890 19.616 19.000 -0.457 0.000 1.163 57 A HN 0.518 nan 8.150 nan 0.000 0.472 58 V N 2.890 122.316 119.914 -0.814 0.000 2.378 58 V HA 0.381 4.500 4.120 -0.001 0.000 0.288 58 V C 0.158 175.953 176.094 -0.497 0.000 1.016 58 V CA -0.268 61.678 62.300 -0.590 0.000 0.840 58 V CB 1.656 33.154 31.823 -0.541 0.000 0.994 58 V HN 0.869 nan 8.190 nan 0.000 0.431 59 T N 4.972 119.297 114.554 -0.383 0.000 2.728 59 T HA 0.327 4.677 4.350 -0.001 0.000 0.296 59 T C 0.100 174.581 174.700 -0.365 0.000 0.940 59 T CA -0.200 61.676 62.100 -0.373 0.000 1.013 59 T CB 1.032 69.737 68.868 -0.270 0.000 0.912 59 T HN 0.352 nan 8.240 nan 0.000 0.484 60 V N 6.120 125.705 119.914 -0.548 0.000 2.521 60 V HA 0.146 4.265 4.120 -0.001 0.000 0.286 60 V C 1.013 176.884 176.094 -0.372 0.000 1.034 60 V CA 0.235 62.229 62.300 -0.509 0.000 1.045 60 V CB 0.513 31.844 31.823 -0.819 0.000 0.974 60 V HN 0.857 nan 8.190 nan 0.000 0.480 61 L N 2.252 123.351 121.223 -0.206 0.000 2.577 61 L HA 0.452 4.791 4.340 -0.001 0.000 0.225 61 L C 0.448 177.272 176.870 -0.076 0.000 1.053 61 L CA 0.425 55.190 54.840 -0.125 0.000 0.866 61 L CB 0.528 42.530 42.059 -0.096 0.000 1.132 61 L HN 0.609 nan 8.230 nan 0.000 0.486 62 D N 0.160 120.517 120.400 -0.071 0.000 2.990 62 D HA 0.111 4.751 4.640 -0.001 0.000 0.227 62 D C 0.178 176.447 176.300 -0.052 0.000 1.249 62 D CA -0.250 53.722 54.000 -0.046 0.000 0.891 62 D CB 2.206 42.983 40.800 -0.038 0.000 1.647 62 D HN 0.087 nan 8.370 nan 0.000 0.530 63 K N 2.350 122.729 120.400 -0.035 0.000 2.288 63 K HA 0.225 4.544 4.320 -0.001 0.000 0.201 63 K C 1.168 177.723 176.600 -0.075 0.000 1.048 63 K CA 0.714 56.980 56.287 -0.036 0.000 0.956 63 K CB -0.130 32.368 32.500 -0.003 0.000 0.746 63 K HN 0.524 nan 8.250 nan 0.000 0.461 64 G N 1.015 109.771 108.800 -0.074 0.000 2.645 64 G HA2 -0.283 3.677 3.960 -0.001 0.000 0.246 64 G HA3 -0.283 3.677 3.960 -0.001 0.000 0.246 64 G C 0.101 174.919 174.900 -0.137 0.000 1.322 64 G CA 0.271 45.311 45.100 -0.100 0.000 0.898 64 G HN 0.286 nan 8.290 nan 0.000 0.573 65 Q N 0.353 120.040 119.800 -0.188 0.000 2.373 65 Q HA 0.146 4.486 4.340 -0.001 0.000 0.210 65 Q C 0.985 176.790 176.000 -0.325 0.000 0.913 65 Q CA 0.930 56.612 55.803 -0.201 0.000 0.911 65 Q CB 0.289 28.933 28.738 -0.158 0.000 1.040 65 Q HN 0.612 nan 8.270 nan 0.000 0.521 66 N N 0.122 118.498 118.700 -0.540 0.000 2.509 66 N HA 0.172 4.911 4.740 -0.001 0.000 0.280 66 N C 0.785 175.841 175.510 -0.756 0.000 1.306 66 N CA -0.357 52.142 53.050 -0.919 0.000 0.782 66 N CB 1.359 38.631 38.487 -2.024 0.000 1.493 66 N HN -0.009 nan 8.380 nan 0.000 0.498 67 R N 0.312 120.443 120.500 -0.615 0.000 2.115 67 R HA -0.079 4.261 4.340 -0.001 0.000 0.230 67 R C 0.929 177.120 176.300 -0.182 0.000 1.111 67 R CA 1.319 57.289 56.100 -0.216 0.000 0.976 67 R CB -0.481 29.820 30.300 0.001 0.000 0.870 67 R HN 0.774 nan 8.270 nan 0.000 0.445 68 W N 0.852 122.013 121.300 -0.231 0.000 3.180 68 W HA 0.383 5.042 4.660 -0.001 0.000 0.254 68 W C 0.994 177.347 176.519 -0.276 0.000 1.318 68 W CA -0.135 56.874 57.345 -0.560 0.000 1.608 68 W CB -0.193 28.893 29.460 -0.623 0.000 1.124 68 W HN -0.141 nan 8.180 nan 0.000 0.694 69 S N 0.460 115.921 115.700 -0.398 0.000 2.447 69 S HA -0.029 4.440 4.470 -0.001 0.000 0.233 69 S C 0.612 175.162 174.600 -0.083 0.000 1.006 69 S CA 0.647 58.718 58.200 -0.214 0.000 0.957 69 S CB -0.185 62.855 63.200 -0.266 0.000 0.773 69 S HN 0.053 nan 8.310 nan 0.000 0.507 70 V N 1.805 121.678 119.914 -0.067 0.000 2.525 70 V HA 0.453 4.573 4.120 -0.001 0.000 0.299 70 V C -0.747 175.374 176.094 0.046 0.000 1.034 70 V CA -0.666 61.626 62.300 -0.014 0.000 0.863 70 V CB 1.744 33.547 31.823 -0.033 0.000 0.999 70 V HN 0.208 nan 8.190 nan 0.000 0.423 71 Q N 4.844 124.690 119.800 0.076 0.000 2.389 71 Q HA 0.801 5.141 4.340 -0.001 0.000 0.277 71 Q C -1.023 175.072 176.000 0.159 0.000 1.082 71 Q CA -0.788 55.119 55.803 0.173 0.000 0.810 71 Q CB 3.197 32.037 28.738 0.170 0.000 1.374 71 Q HN 0.855 nan 8.270 nan 0.000 0.422 72 M N 0.494 120.251 119.600 0.262 0.000 2.326 72 M HA 0.766 5.246 4.480 -0.001 0.000 0.306 72 M C -1.039 175.550 176.300 0.481 0.000 1.054 72 M CA -0.772 54.699 55.300 0.286 0.000 0.922 72 M CB 2.262 35.011 32.600 0.248 0.000 1.632 72 M HN 0.682 nan 8.290 nan 0.000 0.436 73 R N 0.559 121.238 120.500 0.297 0.000 2.752 73 R HA 0.610 4.949 4.340 -0.001 0.000 0.271 73 R C -1.766 174.360 176.300 -0.289 0.000 1.026 73 R CA -0.955 55.249 56.100 0.174 0.000 0.901 73 R CB 1.589 31.907 30.300 0.030 0.000 1.243 73 R HN 0.862 nan 8.270 nan 0.000 0.463 74 H N 1.178 119.894 119.070 -0.591 0.000 2.924 74 H HA 0.476 5.032 4.556 -0.001 0.000 0.333 74 H C -1.062 174.073 175.328 -0.323 0.000 0.979 74 H CA -0.570 55.000 56.048 -0.796 0.000 1.326 74 H CB 1.339 30.082 29.762 -1.698 0.000 1.600 74 H HN 0.644 nan 8.280 nan 0.000 0.520 75 R N 1.120 121.655 120.500 0.059 0.000 2.719 75 R HA 0.463 4.802 4.340 -0.001 0.000 0.233 75 R C 0.421 176.782 176.300 0.103 0.000 1.257 75 R CA -0.310 55.843 56.100 0.090 0.000 1.109 75 R CB 0.868 31.221 30.300 0.089 0.000 1.447 75 R HN 0.845 nan 8.270 nan 0.000 0.537 76 G N 0.394 109.228 108.800 0.057 0.000 2.132 76 G HA2 -0.217 3.743 3.960 -0.001 0.000 0.234 76 G HA3 -0.217 3.743 3.960 -0.001 0.000 0.234 76 G C -0.178 174.751 174.900 0.049 0.000 0.989 76 G CA -0.185 44.942 45.100 0.044 0.000 0.676 76 G HN 0.243 nan 8.290 nan 0.000 0.522 77 L N 0.315 121.548 121.223 0.015 0.000 2.360 77 L HA 0.705 5.045 4.340 -0.001 0.000 0.271 77 L C 0.303 177.127 176.870 -0.077 0.000 1.057 77 L CA -0.676 54.132 54.840 -0.054 0.000 0.803 77 L CB 1.864 43.858 42.059 -0.108 0.000 1.207 77 L HN 0.069 nan 8.230 nan 0.000 0.445 78 T N 3.425 117.899 114.554 -0.134 0.000 2.791 78 T HA 0.507 4.856 4.350 -0.001 0.000 0.288 78 T C -0.251 174.314 174.700 -0.226 0.000 0.999 78 T CA -0.411 61.607 62.100 -0.137 0.000 0.952 78 T CB 0.836 69.652 68.868 -0.087 0.000 0.938 78 T HN 0.268 nan 8.240 nan 0.000 0.444 79 L N 3.502 124.569 121.223 -0.260 0.000 2.289 79 L HA 0.504 4.843 4.340 -0.001 0.000 0.285 79 L C 0.427 177.155 176.870 -0.236 0.000 1.049 79 L CA -0.668 53.962 54.840 -0.350 0.000 0.804 79 L CB 1.324 43.110 42.059 -0.456 0.000 1.195 79 L HN 0.550 nan 8.230 nan 0.000 0.428 80 E N 2.817 122.925 120.200 -0.153 0.000 2.171 80 E HA 0.207 4.557 4.350 -0.001 0.000 0.271 80 E C -0.820 175.679 176.600 -0.168 0.000 0.916 80 E CA -0.648 55.568 56.400 -0.306 0.000 0.774 80 E CB 2.312 31.523 29.700 -0.813 0.000 1.128 80 E HN 0.444 nan 8.360 nan 0.000 0.403 81 Q N 1.027 120.768 119.800 -0.098 0.000 2.330 81 Q HA 0.101 4.440 4.340 -0.001 0.000 0.279 81 Q C 0.823 176.872 176.000 0.080 0.000 1.024 81 Q CA 1.307 57.102 55.803 -0.013 0.000 0.900 81 Q CB 0.322 29.049 28.738 -0.018 0.000 1.221 81 Q HN 0.865 nan 8.270 nan 0.000 0.396 82 G N 2.562 111.409 108.800 0.078 0.000 2.234 82 G HA2 -0.275 3.685 3.960 -0.001 0.000 0.260 82 G HA3 -0.275 3.685 3.960 -0.001 0.000 0.260 82 G C -0.109 174.828 174.900 0.062 0.000 0.987 82 G CA 0.271 45.414 45.100 0.071 0.000 0.625 82 G HN 0.824 nan 8.290 nan 0.000 0.532 83 H N 0.617 119.604 119.070 -0.138 0.000 2.505 83 H HA 0.471 5.026 4.556 -0.001 0.000 0.351 83 H C -0.227 174.830 175.328 -0.451 0.000 1.151 83 H CA 0.411 56.258 56.048 -0.335 0.000 1.339 83 H CB 1.112 30.585 29.762 -0.482 0.000 1.483 83 H HN 0.141 nan 8.280 nan 0.000 0.558 84 T N 3.008 117.264 114.554 -0.497 0.000 2.771 84 T HA 0.262 4.611 4.350 -0.001 0.000 0.281 84 T C -0.834 173.405 174.700 -0.769 0.000 0.982 84 T CA -0.513 61.290 62.100 -0.495 0.000 0.978 84 T CB 0.214 68.895 68.868 -0.312 0.000 0.930 84 T HN 0.305 nan 8.240 nan 0.000 0.447 85 Y N 1.453 121.381 120.300 -0.619 0.000 2.429 85 Y HA 0.599 5.148 4.550 -0.001 0.000 0.342 85 Y C 0.495 176.148 175.900 -0.412 0.000 1.004 85 Y CA -1.175 56.566 58.100 -0.598 0.000 1.075 85 Y CB 1.618 39.535 38.460 -0.904 0.000 1.214 85 Y HN 0.432 nan 8.280 nan 0.000 0.455 86 R N 1.717 122.188 120.500 -0.048 0.000 2.387 86 R HA 0.718 5.058 4.340 -0.001 0.000 0.314 86 R C -1.978 174.348 176.300 0.043 0.000 0.958 86 R CA -0.545 55.574 56.100 0.031 0.000 0.846 86 R CB 0.945 31.348 30.300 0.171 0.000 1.147 86 R HN 0.561 nan 8.270 nan 0.000 0.447 87 V N 5.614 125.497 119.914 -0.052 0.000 2.370 87 V HA 0.518 4.638 4.120 -0.001 0.000 0.283 87 V C -0.006 176.083 176.094 -0.008 0.000 1.023 87 V CA -0.553 61.682 62.300 -0.109 0.000 0.857 87 V CB 1.379 32.866 31.823 -0.558 0.000 0.985 87 V HN 0.748 nan 8.190 nan 0.000 0.443 88 R N 4.910 125.471 120.500 0.102 0.000 2.628 88 R HA 0.889 5.229 4.340 -0.001 0.000 0.288 88 R C -1.500 174.895 176.300 0.158 0.000 0.980 88 R CA -0.695 55.469 56.100 0.108 0.000 0.891 88 R CB 2.380 32.729 30.300 0.082 0.000 1.188 88 R HN 0.722 nan 8.270 nan 0.000 0.450 89 L N -1.506 119.807 121.223 0.151 0.000 2.869 89 L HA 0.612 4.952 4.340 -0.001 0.000 0.265 89 L C -1.679 175.285 176.870 0.157 0.000 1.011 89 L CA -1.126 53.812 54.840 0.164 0.000 0.913 89 L CB 1.862 44.060 42.059 0.233 0.000 1.490 89 L HN 0.354 nan 8.230 nan 0.000 0.410 90 K N 1.579 122.089 120.400 0.184 0.000 2.376 90 K HA 0.805 5.125 4.320 -0.001 0.000 0.257 90 K C -1.590 175.205 176.600 0.325 0.000 0.939 90 K CA -0.517 55.920 56.287 0.251 0.000 0.809 90 K CB 2.634 35.292 32.500 0.264 0.000 1.121 90 K HN 0.719 nan 8.250 nan 0.000 0.425 91 I N 3.324 124.101 120.570 0.346 0.000 2.722 91 I HA 0.622 4.792 4.170 -0.001 0.000 0.295 91 I C -1.964 174.419 176.117 0.443 0.000 1.161 91 I CA -0.486 60.958 61.300 0.240 0.000 1.032 91 I CB 1.220 39.278 38.000 0.095 0.000 1.244 91 I HN 0.874 nan 8.210 nan 0.000 0.421 92 W N 5.990 127.344 121.300 0.089 0.000 3.005 92 W HA 0.901 5.560 4.660 -0.001 0.000 0.343 92 W C -1.994 174.639 176.519 0.191 0.000 1.243 92 W CA -0.703 56.711 57.345 0.115 0.000 1.186 92 W CB 0.704 30.210 29.460 0.078 0.000 1.453 92 W HN 0.646 nan 8.180 nan 0.000 0.575 93 A N 1.021 124.024 122.820 0.305 0.000 2.539 93 A HA 0.521 4.840 4.320 -0.001 0.000 0.296 93 A C -0.633 177.124 177.584 0.288 0.000 1.073 93 A CA -0.185 51.978 52.037 0.211 0.000 0.700 93 A CB 1.442 20.531 19.000 0.148 0.000 1.296 93 A HN 0.846 nan 8.150 nan 0.000 0.405 94 D N -0.029 120.536 120.400 0.275 0.000 2.358 94 D HA 0.489 5.128 4.640 -0.001 0.000 0.224 94 D C 0.142 176.518 176.300 0.126 0.000 1.123 94 D CA 0.634 54.771 54.000 0.228 0.000 0.833 94 D CB 0.359 41.313 40.800 0.255 0.000 0.946 94 D HN 0.833 nan 8.370 nan 0.000 0.505 95 A N -0.495 122.354 122.820 0.048 0.000 2.549 95 A HA 0.613 4.933 4.320 -0.001 0.000 0.297 95 A C -0.490 177.002 177.584 -0.153 0.000 1.061 95 A CA -0.816 51.155 52.037 -0.111 0.000 0.690 95 A CB 1.449 20.254 19.000 -0.325 0.000 1.287 95 A HN 0.021 nan 8.150 nan 0.000 0.402 96 S N 0.476 116.102 115.700 -0.123 0.000 2.510 96 S HA 0.463 4.933 4.470 -0.001 0.000 0.279 96 S C 0.299 174.797 174.600 -0.171 0.000 1.284 96 S CA 0.301 58.445 58.200 -0.094 0.000 1.059 96 S CB -0.638 62.536 63.200 -0.044 0.000 0.901 96 S HN 1.643 nan 8.310 nan 0.000 0.491 97 C N 2.713 121.949 119.300 -0.106 0.000 3.258 97 C HA 0.786 5.246 4.460 -0.001 0.000 0.376 97 C C -1.351 173.657 174.990 0.031 0.000 1.869 97 C CA -1.106 57.856 59.018 -0.093 0.000 1.189 97 C CB 0.668 28.302 27.740 -0.177 0.000 2.230 97 C HN 0.759 nan 8.230 nan 0.000 0.432 98 K N -0.230 120.218 120.400 0.080 0.000 2.466 98 K HA 0.871 5.190 4.320 -0.001 0.000 0.260 98 K C -1.770 174.948 176.600 0.197 0.000 1.011 98 K CA -0.647 55.725 56.287 0.141 0.000 0.871 98 K CB 2.356 34.930 32.500 0.123 0.000 1.404 98 K HN 0.787 nan 8.250 nan 0.000 0.450 99 V N 1.505 121.574 119.914 0.259 0.000 2.932 99 V HA 0.406 4.525 4.120 -0.001 0.000 0.307 99 V C -2.153 174.166 176.094 0.375 0.000 1.147 99 V CA -0.592 61.898 62.300 0.316 0.000 0.951 99 V CB 1.740 33.761 31.823 0.330 0.000 1.031 99 V HN 0.736 nan 8.190 nan 0.000 0.426 100 Y N 6.800 127.216 120.300 0.193 0.000 2.356 100 Y HA 0.704 5.254 4.550 -0.001 0.000 0.334 100 Y C -0.283 175.611 175.900 -0.009 0.000 0.958 100 Y CA -0.898 57.254 58.100 0.085 0.000 1.196 100 Y CB 1.149 39.640 38.460 0.051 0.000 1.137 100 Y HN 0.593 nan 8.280 nan 0.000 0.485 101 I N 7.457 127.768 120.570 -0.431 0.000 2.392 101 I HA 0.468 4.638 4.170 -0.001 0.000 0.295 101 I C -0.809 174.829 176.117 -0.799 0.000 0.985 101 I CA -0.799 60.204 61.300 -0.494 0.000 1.221 101 I CB 1.542 39.419 38.000 -0.204 0.000 1.366 101 I HN 0.586 nan 8.210 nan 0.000 0.467 102 K N 6.200 126.236 120.400 -0.607 0.000 2.556 102 K HA 0.628 4.948 4.320 -0.001 0.000 0.274 102 K C -1.666 174.731 176.600 -0.338 0.000 0.966 102 K CA -0.872 55.063 56.287 -0.587 0.000 0.865 102 K CB 2.757 34.840 32.500 -0.694 0.000 1.444 102 K HN 0.622 nan 8.250 nan 0.000 0.433 103 I N 1.719 122.110 120.570 -0.298 0.000 2.466 103 I HA 0.583 4.753 4.170 -0.001 0.000 0.279 103 I C -0.990 175.040 176.117 -0.145 0.000 1.033 103 I CA -0.082 61.075 61.300 -0.238 0.000 1.123 103 I CB 1.089 38.897 38.000 -0.320 0.000 1.237 103 I HN 0.937 nan 8.210 nan 0.000 0.460 104 G N 5.346 114.087 108.800 -0.099 0.000 2.687 104 G HA2 0.330 4.290 3.960 -0.001 0.000 0.291 104 G HA3 0.330 4.290 3.960 -0.001 0.000 0.291 104 G C -1.564 173.326 174.900 -0.016 0.000 1.420 104 G CA -0.677 44.335 45.100 -0.147 0.000 0.796 104 G HN 0.525 nan 8.290 nan 0.000 0.485 105 Q N 0.142 119.912 119.800 -0.051 0.000 2.315 105 Q HA 0.124 4.464 4.340 -0.001 0.000 0.289 105 Q C 1.487 177.529 176.000 0.069 0.000 1.044 105 Q CA 0.347 56.162 55.803 0.019 0.000 0.920 105 Q CB 1.198 29.909 28.738 -0.045 0.000 1.214 105 Q HN 0.678 nan 8.270 nan 0.000 0.392 106 M N 0.036 119.677 119.600 0.067 0.000 2.541 106 M HA 0.234 4.714 4.480 -0.001 0.000 0.252 106 M C 0.420 176.793 176.300 0.120 0.000 1.125 106 M CA 0.801 56.175 55.300 0.123 0.000 1.091 106 M CB 0.541 33.197 32.600 0.094 0.000 1.420 106 M HN 0.485 nan 8.290 nan 0.000 0.486 107 G N 0.187 108.930 108.800 -0.096 0.000 3.015 107 G HA2 0.410 4.370 3.960 -0.001 0.000 0.281 107 G HA3 0.410 4.370 3.960 -0.001 0.000 0.281 107 G C -1.303 172.989 174.900 -1.012 0.000 1.386 107 G CA -0.727 44.129 45.100 -0.407 0.000 0.959 107 G HN 0.192 nan 8.290 nan 0.000 0.522 108 E N 0.849 120.404 120.200 -1.076 0.000 2.442 108 E HA 0.058 4.408 4.350 -0.001 0.000 0.262 108 E C -1.398 174.943 176.600 -0.433 0.000 1.004 108 E CA -0.666 55.222 56.400 -0.854 0.000 0.928 108 E CB 1.517 30.992 29.700 -0.374 0.000 0.937 108 E HN 0.268 nan 8.360 nan 0.000 0.446 109 P HA 0.042 nan 4.420 nan 0.000 0.253 109 P C -0.819 176.423 177.300 -0.095 0.000 1.459 109 P CA -0.224 62.761 63.100 -0.190 0.000 0.908 109 P CB -0.067 31.592 31.700 -0.067 0.000 1.470 110 Y N -1.489 118.770 120.300 -0.068 0.000 3.305 110 Y HA -0.224 4.326 4.550 -0.001 0.000 0.212 110 Y C 0.966 176.789 175.900 -0.128 0.000 1.248 110 Y CA 0.031 58.075 58.100 -0.092 0.000 1.359 110 Y CB -2.795 35.609 38.460 -0.093 0.000 1.407 110 Y HN 0.225 nan 8.280 nan 0.000 0.572 111 A N 0.732 123.488 122.820 -0.107 0.000 2.546 111 A HA 0.294 4.614 4.320 -0.001 0.000 0.243 111 A C 0.548 177.777 177.584 -0.592 0.000 1.063 111 A CA -0.021 51.842 52.037 -0.290 0.000 0.757 111 A CB 0.149 18.945 19.000 -0.340 0.000 0.991 111 A HN 0.448 nan 8.150 nan 0.000 0.503 112 E N 1.560 121.456 120.200 -0.507 0.000 2.151 112 E HA 0.397 4.746 4.350 -0.001 0.000 0.275 112 E C -0.929 175.313 176.600 -0.596 0.000 0.936 112 E CA -0.393 55.655 56.400 -0.588 0.000 0.777 112 E CB 1.028 30.366 29.700 -0.603 0.000 1.108 112 E HN 0.734 nan 8.360 nan 0.000 0.401 113 Y N 0.717 120.868 120.300 -0.249 0.000 2.535 113 Y HA 0.177 4.726 4.550 -0.001 0.000 0.266 113 Y C 0.166 175.815 175.900 -0.418 0.000 1.088 113 Y CA -0.534 57.442 58.100 -0.206 0.000 1.285 113 Y CB 0.593 38.999 38.460 -0.089 0.000 1.166 113 Y HN 0.563 nan 8.280 nan 0.000 0.525 114 W N 2.193 123.067 121.300 -0.711 0.000 3.259 114 W HA 0.422 5.082 4.660 -0.000 0.000 0.331 114 W C -1.269 174.814 176.519 -0.727 0.000 1.144 114 W CA -1.076 55.728 57.345 -0.902 0.000 1.227 114 W CB 1.089 29.600 29.460 -1.583 0.000 1.371 114 W HN 0.019 nan 8.180 nan 0.000 0.491 115 N N 3.396 121.106 118.700 -1.651 0.000 2.393 115 N HA 0.052 4.792 4.740 -0.001 0.000 0.256 115 N C -0.529 174.140 175.510 -1.402 0.000 1.449 115 N CA -0.116 51.998 53.050 -1.559 0.000 0.887 115 N CB -0.977 36.751 38.487 -1.265 0.000 1.374 115 N HN 0.513 nan 8.380 nan 0.000 0.503 116 N N 2.797 120.516 118.700 -1.635 0.000 2.714 116 N HA -0.270 4.469 4.740 -0.001 0.000 0.252 116 N C -0.879 174.336 175.510 -0.491 0.000 1.014 116 N CA 1.170 53.720 53.050 -0.833 0.000 0.735 116 N CB -0.840 37.189 38.487 -0.764 0.000 0.924 116 N HN 0.420 nan 8.380 nan 0.000 0.540 117 K N -1.101 119.033 120.400 -0.443 0.000 3.156 117 K HA -0.258 4.061 4.320 -0.001 0.000 0.266 117 K C -0.037 176.592 176.600 0.049 0.000 0.966 117 K CA 1.272 57.473 56.287 -0.143 0.000 0.719 117 K CB -2.152 30.332 32.500 -0.026 0.000 1.333 117 K HN 0.775 nan 8.250 nan 0.000 0.468 118 W N -2.026 119.185 121.300 -0.149 0.000 2.829 118 W HA -0.249 4.410 4.660 -0.000 0.000 0.293 118 W C -0.161 176.411 176.519 0.089 0.000 1.133 118 W CA 0.874 58.233 57.345 0.025 0.000 0.572 118 W CB -2.230 27.216 29.460 -0.024 0.000 2.175 118 W HN 0.172 nan 8.180 nan 0.000 1.311 119 S N 0.049 115.803 115.700 0.090 0.000 2.449 119 S HA 0.556 5.025 4.470 -0.001 0.000 0.310 119 S C -1.788 172.812 174.600 0.001 0.000 1.096 119 S CA -1.279 56.932 58.200 0.020 0.000 1.095 119 S CB 1.905 65.032 63.200 -0.123 0.000 1.007 119 S HN -0.275 nan 8.310 nan 0.000 0.474 120 P HA 0.168 nan 4.420 nan 0.000 0.270 120 P C -0.998 176.296 177.300 -0.010 0.000 1.223 120 P CA -0.081 63.139 63.100 0.200 0.000 0.785 120 P CB 0.262 32.074 31.700 0.187 0.000 0.923 121 Y N -1.034 119.332 120.300 0.110 0.000 2.453 121 Y HA 0.397 4.947 4.550 -0.000 0.000 0.326 121 Y C 1.066 177.030 175.900 0.108 0.000 1.186 121 Y CA -0.120 58.041 58.100 0.102 0.000 1.200 121 Y CB 0.982 39.513 38.460 0.118 0.000 1.247 121 Y HN 0.126 nan 8.280 nan 0.000 0.482 122 T N 3.833 118.545 114.554 0.264 0.000 2.795 122 T HA 0.489 4.839 4.350 -0.001 0.000 0.282 122 T C -0.604 174.203 174.700 0.178 0.000 0.980 122 T CA -0.651 61.554 62.100 0.174 0.000 1.012 122 T CB 0.165 69.105 68.868 0.120 0.000 0.936 122 T HN 0.337 nan 8.240 nan 0.000 0.457 123 L N 3.758 125.068 121.223 0.145 0.000 2.313 123 L HA 0.331 4.670 4.340 -0.001 0.000 0.273 123 L C 0.562 177.492 176.870 0.100 0.000 1.028 123 L CA -0.766 54.158 54.840 0.140 0.000 0.871 123 L CB 0.711 42.862 42.059 0.153 0.000 1.242 123 L HN 0.579 nan 8.230 nan 0.000 0.434 124 T N 2.191 116.803 114.554 0.097 0.000 2.901 124 T HA 0.250 4.599 4.350 -0.001 0.000 0.301 124 T C 0.798 175.548 174.700 0.084 0.000 1.012 124 T CA -0.377 61.765 62.100 0.070 0.000 1.135 124 T CB 1.108 70.014 68.868 0.063 0.000 0.936 124 T HN 0.646 nan 8.240 nan 0.000 0.539 125 A N 2.731 125.587 122.820 0.059 0.000 2.563 125 A HA 0.419 4.739 4.320 -0.001 0.000 0.256 125 A C 1.703 179.348 177.584 0.102 0.000 1.056 125 A CA 0.376 52.460 52.037 0.079 0.000 0.775 125 A CB -1.128 17.898 19.000 0.044 0.000 0.973 125 A HN 1.630 nan 8.150 nan 0.000 0.516 126 G N 1.678 110.576 108.800 0.164 0.000 2.205 126 G HA2 -0.278 3.682 3.960 -0.001 0.000 0.261 126 G HA3 -0.278 3.682 3.960 -0.001 0.000 0.261 126 G C 0.372 175.313 174.900 0.068 0.000 0.980 126 G CA 0.835 46.014 45.100 0.132 0.000 0.632 126 G HN 1.023 nan 8.290 nan 0.000 0.533 127 K N 0.927 121.388 120.400 0.101 0.000 2.234 127 K HA 0.576 4.895 4.320 -0.001 0.000 0.277 127 K C 0.303 176.976 176.600 0.121 0.000 1.038 127 K CA -0.651 55.676 56.287 0.067 0.000 0.888 127 K CB 1.211 33.753 32.500 0.070 0.000 1.091 127 K HN 0.006 nan 8.250 nan 0.000 0.467 128 V N 5.699 125.638 119.914 0.040 0.000 2.530 128 V HA 0.099 4.218 4.120 -0.001 0.000 0.282 128 V C -0.083 176.079 176.094 0.114 0.000 1.048 128 V CA -0.638 61.712 62.300 0.082 0.000 0.997 128 V CB 0.906 32.661 31.823 -0.113 0.000 0.987 128 V HN 0.611 nan 8.190 nan 0.000 0.477 129 L N 5.449 126.774 121.223 0.171 0.000 2.264 129 L HA 0.545 4.885 4.340 -0.001 0.000 0.289 129 L C -0.140 176.801 176.870 0.118 0.000 1.044 129 L CA 0.168 55.085 54.840 0.127 0.000 0.807 129 L CB 1.208 43.331 42.059 0.108 0.000 1.192 129 L HN 0.813 nan 8.230 nan 0.000 0.425 130 E N 5.360 125.616 120.200 0.094 0.000 2.158 130 E HA 0.465 4.815 4.350 -0.001 0.000 0.271 130 E C -1.349 175.306 176.600 0.091 0.000 0.911 130 E CA -0.699 55.756 56.400 0.091 0.000 0.767 130 E CB 1.094 30.837 29.700 0.072 0.000 1.120 130 E HN 0.585 nan 8.360 nan 0.000 0.405 131 I N 3.610 124.236 120.570 0.094 0.000 2.412 131 I HA 0.330 4.500 4.170 -0.001 0.000 0.296 131 I C -0.699 175.474 176.117 0.095 0.000 0.987 131 I CA -0.537 60.827 61.300 0.108 0.000 1.180 131 I CB 1.642 39.708 38.000 0.109 0.000 1.340 131 I HN 0.642 nan 8.210 nan 0.000 0.455 132 D N 6.244 126.701 120.400 0.095 0.000 2.337 132 D HA 0.314 4.954 4.640 -0.001 0.000 0.238 132 D C -0.905 175.438 176.300 0.072 0.000 1.331 132 D CA -0.145 53.896 54.000 0.069 0.000 0.967 132 D CB 0.963 41.799 40.800 0.060 0.000 1.382 132 D HN 0.739 nan 8.370 nan 0.000 0.549 133 E N 0.073 120.302 120.200 0.048 0.000 2.445 133 E HA 0.624 4.974 4.350 -0.001 0.000 0.279 133 E C -1.192 175.425 176.600 0.029 0.000 1.018 133 E CA -0.947 55.495 56.400 0.070 0.000 0.816 133 E CB 1.284 31.072 29.700 0.147 0.000 1.356 133 E HN 0.155 nan 8.360 nan 0.000 0.462 134 T N -0.989 113.609 114.554 0.072 0.000 2.912 134 T HA 0.771 5.120 4.350 -0.001 0.000 0.288 134 T C -0.539 174.266 174.700 0.175 0.000 1.030 134 T CA -0.743 61.382 62.100 0.043 0.000 1.020 134 T CB 0.798 69.668 68.868 0.003 0.000 1.056 134 T HN 0.561 nan 8.240 nan 0.000 0.480 135 F N -0.361 119.600 119.950 0.018 0.000 2.645 135 F HA 0.793 5.320 4.527 -0.001 0.000 0.310 135 F C -1.776 174.089 175.800 0.109 0.000 1.102 135 F CA -1.572 56.486 58.000 0.097 0.000 0.952 135 F CB 1.047 40.154 39.000 0.178 0.000 1.326 135 F HN 0.472 nan 8.300 nan 0.000 0.456 136 V N 3.220 123.236 119.914 0.170 0.000 2.427 136 V HA 0.334 4.454 4.120 -0.001 0.000 0.286 136 V C -0.033 176.201 176.094 0.234 0.000 1.034 136 V CA -0.536 61.810 62.300 0.076 0.000 0.893 136 V CB 1.468 33.336 31.823 0.075 0.000 0.982 136 V HN 0.853 nan 8.190 nan 0.000 0.452 137 M N 5.413 125.115 119.600 0.171 0.000 2.497 137 M HA 0.262 4.741 4.480 -0.001 0.000 0.336 137 M C 0.631 176.987 176.300 0.095 0.000 1.378 137 M CA -0.608 54.802 55.300 0.184 0.000 1.375 137 M CB -0.250 32.447 32.600 0.162 0.000 1.337 137 M HN 0.702 nan 8.290 nan 0.000 0.461 138 D N 1.232 121.699 120.400 0.111 0.000 2.349 138 D HA 0.063 4.703 4.640 -0.001 0.000 0.214 138 D C -0.200 176.134 176.300 0.056 0.000 1.063 138 D CA 0.279 54.326 54.000 0.077 0.000 0.847 138 D CB 0.018 40.873 40.800 0.091 0.000 0.933 138 D HN 0.270 nan 8.370 nan 0.000 0.513 139 K N 1.369 121.792 120.400 0.037 0.000 2.090 139 K HA 0.429 4.748 4.320 -0.001 0.000 0.250 139 K C -2.380 174.187 176.600 -0.056 0.000 1.004 139 K CA -2.225 54.075 56.287 0.021 0.000 0.919 139 K CB 0.054 32.614 32.500 0.101 0.000 1.045 139 K HN -0.031 nan 8.250 nan 0.000 0.471 140 P HA 0.024 nan 4.420 nan 0.000 0.271 140 P C -0.648 176.591 177.300 -0.102 0.000 1.218 140 P CA -0.189 62.884 63.100 -0.045 0.000 0.780 140 P CB 0.203 31.897 31.700 -0.011 0.000 0.901 141 T N 2.683 117.178 114.554 -0.098 0.000 2.891 141 T HA -0.027 4.322 4.350 -0.001 0.000 0.296 141 T C 0.104 174.739 174.700 -0.109 0.000 1.025 141 T CA 0.896 62.920 62.100 -0.127 0.000 1.149 141 T CB -0.391 68.418 68.868 -0.098 0.000 1.007 141 T HN 0.435 nan 8.240 nan 0.000 0.528 142 D N 2.175 122.488 120.400 -0.144 0.000 2.757 142 D HA 0.139 4.779 4.640 -0.001 0.000 0.249 142 D C -0.367 175.899 176.300 -0.058 0.000 1.168 142 D CA -0.588 53.370 54.000 -0.070 0.000 0.870 142 D CB 1.497 42.291 40.800 -0.010 0.000 1.411 142 D HN 0.572 nan 8.370 nan 0.000 0.525 143 D N 1.762 122.146 120.400 -0.027 0.000 2.427 143 D HA -0.033 4.606 4.640 -0.001 0.000 0.224 143 D C 0.787 177.086 176.300 -0.002 0.000 1.157 143 D CA -0.137 53.850 54.000 -0.021 0.000 0.828 143 D CB 0.017 40.808 40.800 -0.015 0.000 0.974 143 D HN 0.250 nan 8.370 nan 0.000 0.498 144 T N -2.541 112.021 114.554 0.013 0.000 3.296 144 T HA 0.336 4.686 4.350 -0.001 0.000 0.285 144 T C 0.328 175.053 174.700 0.041 0.000 1.014 144 T CA -0.542 61.571 62.100 0.022 0.000 0.920 144 T CB -1.205 67.670 68.868 0.012 0.000 1.143 144 T HN 0.050 nan 8.240 nan 0.000 0.522 145 C N 2.808 122.131 119.300 0.038 0.000 2.520 145 C HA 0.729 5.188 4.460 -0.001 0.000 0.376 145 C C 0.483 175.497 174.990 0.039 0.000 1.268 145 C CA -0.718 58.331 59.018 0.052 0.000 2.414 145 C CB 0.447 28.211 27.740 0.039 0.000 2.521 145 C HN 0.829 nan 8.230 nan 0.000 0.618 146 E N 0.622 120.852 120.200 0.051 0.000 2.314 146 E HA 0.437 4.786 4.350 -0.001 0.000 0.272 146 E C -1.533 175.128 176.600 0.102 0.000 0.884 146 E CA -0.531 55.913 56.400 0.074 0.000 0.753 146 E CB 1.284 31.041 29.700 0.096 0.000 1.213 146 E HN 0.648 nan 8.360 nan 0.000 0.432 147 F N 2.709 122.627 119.950 -0.053 0.000 2.375 147 F HA 0.338 4.865 4.527 -0.000 0.000 0.362 147 F C -0.504 175.369 175.800 0.121 0.000 1.129 147 F CA -0.206 57.795 58.000 0.001 0.000 1.154 147 F CB 1.234 40.246 39.000 0.020 0.000 1.205 147 F HN 0.544 nan 8.300 nan 0.000 0.513 148 T N 5.655 120.438 114.554 0.382 0.000 2.906 148 T HA 0.563 4.912 4.350 -0.001 0.000 0.295 148 T C -1.317 173.472 174.700 0.149 0.000 1.061 148 T CA -0.351 61.965 62.100 0.360 0.000 1.000 148 T CB 0.991 70.024 68.868 0.275 0.000 1.103 148 T HN 0.400 nan 8.240 nan 0.000 0.486 149 F N 2.780 122.925 119.950 0.326 0.000 2.499 149 F HA 0.420 4.947 4.527 -0.001 0.000 0.333 149 F C 0.569 176.590 175.800 0.369 0.000 1.138 149 F CA -0.958 57.201 58.000 0.265 0.000 0.945 149 F CB 1.426 40.556 39.000 0.216 0.000 1.181 149 F HN 0.552 nan 8.300 nan 0.000 0.435 150 H N 4.613 123.888 119.070 0.341 0.000 2.527 150 H HA 0.386 4.941 4.556 -0.001 0.000 0.321 150 H C 0.316 175.790 175.328 0.242 0.000 1.087 150 H CA -0.574 55.648 56.048 0.290 0.000 1.337 150 H CB 1.932 31.893 29.762 0.331 0.000 1.440 150 H HN 0.677 nan 8.280 nan 0.000 0.490 151 L N 2.360 123.742 121.223 0.265 0.000 2.920 151 L HA 0.252 4.592 4.340 -0.001 0.000 0.257 151 L C 1.417 178.354 176.870 0.112 0.000 1.150 151 L CA -0.109 54.841 54.840 0.184 0.000 0.959 151 L CB 0.751 42.884 42.059 0.122 0.000 1.321 151 L HN 0.611 nan 8.230 nan 0.000 0.555 152 G N -0.788 108.039 108.800 0.046 0.000 2.543 152 G HA2 0.499 4.458 3.960 -0.001 0.000 0.290 152 G HA3 0.499 4.458 3.960 -0.001 0.000 0.290 152 G C 0.636 175.496 174.900 -0.067 0.000 1.310 152 G CA 0.331 45.406 45.100 -0.041 0.000 1.025 152 G HN 0.247 nan 8.290 nan 0.000 0.502 153 G N 0.122 108.852 108.800 -0.117 0.000 2.622 153 G HA2 -0.344 3.616 3.960 -0.001 0.000 0.307 153 G HA3 -0.344 3.616 3.960 -0.001 0.000 0.307 153 G C 1.329 176.187 174.900 -0.069 0.000 1.226 153 G CA 1.155 46.174 45.100 -0.135 0.000 0.997 153 G HN 1.219 nan 8.290 nan 0.000 0.551 154 E N 1.350 121.506 120.200 -0.073 0.000 2.409 154 E HA -0.005 4.345 4.350 -0.001 0.000 0.198 154 E C 2.538 179.135 176.600 -0.005 0.000 1.024 154 E CA 1.432 57.809 56.400 -0.038 0.000 0.861 154 E CB -0.154 29.518 29.700 -0.046 0.000 0.788 154 E HN 0.667 nan 8.360 nan 0.000 0.521 155 L N 0.605 121.838 121.223 0.016 0.000 2.418 155 L HA 0.200 4.540 4.340 -0.001 0.000 0.218 155 L C 1.363 178.279 176.870 0.076 0.000 1.125 155 L CA 0.263 55.140 54.840 0.061 0.000 0.835 155 L CB -0.123 42.001 42.059 0.109 0.000 0.953 155 L HN 0.028 nan 8.230 nan 0.000 0.454 156 A N 0.423 123.288 122.820 0.076 0.000 2.331 156 A HA 0.661 4.980 4.320 -0.001 0.000 0.283 156 A C 0.405 178.025 177.584 0.060 0.000 1.142 156 A CA -0.182 51.943 52.037 0.146 0.000 0.812 156 A CB 0.595 19.688 19.000 0.155 0.000 1.074 156 A HN 0.190 nan 8.150 nan 0.000 0.497 157 A N 1.444 124.224 122.820 -0.067 0.000 2.260 157 A HA 0.580 4.900 4.320 -0.001 0.000 0.278 157 A C 0.706 178.309 177.584 0.032 0.000 1.269 157 A CA -0.036 51.885 52.037 -0.194 0.000 0.824 157 A CB -0.375 18.264 19.000 -0.602 0.000 1.238 157 A HN 0.808 nan 8.150 nan 0.000 0.507 158 T N 2.825 117.379 114.554 0.000 0.000 2.769 158 T HA 0.411 4.760 4.350 -0.001 0.000 0.293 158 T C -2.301 172.518 174.700 0.200 0.000 0.931 158 T CA -0.218 61.928 62.100 0.077 0.000 1.139 158 T CB 0.170 69.055 68.868 0.027 0.000 0.881 158 T HN 0.379 nan 8.240 nan 0.000 0.532 159 P HA 0.301 nan 4.420 nan 0.000 0.274 159 P C -2.285 175.073 177.300 0.098 0.000 1.237 159 P CA -1.262 61.943 63.100 0.173 0.000 0.793 159 P CB -0.076 31.646 31.700 0.036 0.000 0.977 160 P HA 0.357 nan 4.420 nan 0.000 0.290 160 P C -1.605 175.754 177.300 0.099 0.000 1.275 160 P CA -0.372 62.729 63.100 0.001 0.000 0.841 160 P CB 0.909 32.585 31.700 -0.039 0.000 1.042 161 Y N -2.526 117.736 120.300 -0.063 0.000 2.689 161 Y HA 0.700 5.249 4.550 -0.001 0.000 0.333 161 Y C -1.120 174.698 175.900 -0.137 0.000 1.208 161 Y CA -1.047 57.011 58.100 -0.069 0.000 1.055 161 Y CB 0.681 39.116 38.460 -0.042 0.000 1.304 161 Y HN 0.215 nan 8.280 nan 0.000 0.455 162 T N 1.903 116.405 114.554 -0.087 0.000 2.841 162 T HA 0.619 4.968 4.350 -0.001 0.000 0.283 162 T C -1.116 173.313 174.700 -0.453 0.000 1.000 162 T CA -0.734 61.124 62.100 -0.404 0.000 0.977 162 T CB 1.743 70.294 68.868 -0.527 0.000 0.979 162 T HN 0.591 nan 8.240 nan 0.000 0.446 163 V N 3.512 123.067 119.914 -0.598 0.000 2.435 163 V HA 0.460 4.580 4.120 -0.001 0.000 0.290 163 V C -1.134 174.406 176.094 -0.924 0.000 1.030 163 V CA -0.847 61.141 62.300 -0.521 0.000 0.881 163 V CB 0.752 32.397 31.823 -0.296 0.000 0.983 163 V HN 0.791 nan 8.190 nan 0.000 0.445 164 Y N 4.647 124.479 120.300 -0.780 0.000 2.387 164 Y HA 0.747 5.296 4.550 -0.001 0.000 0.336 164 Y C -0.180 175.127 175.900 -0.989 0.000 1.067 164 Y CA -0.825 56.626 58.100 -1.082 0.000 1.114 164 Y CB 1.817 39.139 38.460 -1.898 0.000 1.208 164 Y HN 0.510 nan 8.280 nan 0.000 0.458 165 L N 2.879 123.737 121.223 -0.609 0.000 2.401 165 L HA 0.706 5.045 4.340 -0.001 0.000 0.266 165 L C -1.615 175.154 176.870 -0.168 0.000 0.991 165 L CA -0.303 54.274 54.840 -0.438 0.000 0.818 165 L CB 2.065 43.749 42.059 -0.626 0.000 1.321 165 L HN 0.752 nan 8.230 nan 0.000 0.413 166 D N 1.641 122.096 120.400 0.092 0.000 2.706 166 D HA 0.343 4.982 4.640 -0.001 0.000 0.225 166 D C -1.416 175.011 176.300 0.213 0.000 1.241 166 D CA 0.067 54.245 54.000 0.296 0.000 0.784 166 D CB 1.482 42.521 40.800 0.397 0.000 1.521 166 D HN 0.618 nan 8.370 nan 0.000 0.461 167 D N 0.558 121.059 120.400 0.168 0.000 2.735 167 D HA -0.151 4.488 4.640 -0.001 0.000 0.235 167 D C -0.563 175.788 176.300 0.084 0.000 1.175 167 D CA 0.580 54.637 54.000 0.095 0.000 0.683 167 D CB -0.857 40.003 40.800 0.100 0.000 1.008 167 D HN 0.143 nan 8.370 nan 0.000 0.416 168 V N -0.034 119.910 119.914 0.051 0.000 2.439 168 V HA 0.642 4.762 4.120 -0.001 0.000 0.282 168 V C -0.149 176.003 176.094 0.097 0.000 1.039 168 V CA 0.107 62.438 62.300 0.052 0.000 0.913 168 V CB 1.953 33.725 31.823 -0.086 0.000 0.983 168 V HN 0.295 nan 8.190 nan 0.000 0.460 169 S N 5.844 121.639 115.700 0.158 0.000 2.536 169 S HA 0.696 5.165 4.470 -0.001 0.000 0.271 169 S C -1.660 173.088 174.600 0.246 0.000 1.134 169 S CA -0.626 57.674 58.200 0.167 0.000 0.897 169 S CB 1.629 64.899 63.200 0.115 0.000 1.094 169 S HN 0.970 nan 8.310 nan 0.000 0.473 170 L N 5.271 126.618 121.223 0.207 0.000 2.401 170 L HA 0.568 4.907 4.340 -0.001 0.000 0.263 170 L C -1.551 175.424 176.870 0.174 0.000 1.004 170 L CA -0.401 54.551 54.840 0.187 0.000 0.881 170 L CB 0.964 43.113 42.059 0.150 0.000 1.219 170 L HN 0.772 nan 8.230 nan 0.000 0.441 171 Y N 3.692 124.018 120.300 0.043 0.000 2.330 171 Y HA 0.648 5.197 4.550 -0.000 0.000 0.336 171 Y C -1.010 174.873 175.900 -0.028 0.000 1.036 171 Y CA -0.624 57.484 58.100 0.013 0.000 1.125 171 Y CB 1.278 39.737 38.460 -0.002 0.000 1.194 171 Y HN 0.654 nan 8.280 nan 0.000 0.469 172 D N 8.569 128.587 120.400 -0.638 0.000 2.575 172 D HA 0.322 4.961 4.640 -0.001 0.000 0.250 172 D C -2.195 173.649 176.300 -0.759 0.000 1.279 172 D CA -2.518 51.033 54.000 -0.749 0.000 0.925 172 D CB 2.235 42.777 40.800 -0.430 0.000 1.261 172 D HN 0.348 nan 8.370 nan 0.000 0.567 173 P HA -0.130 nan 4.420 nan 0.000 0.221 173 P C 0.152 177.309 177.300 -0.238 0.000 1.145 173 P CA 0.988 63.828 63.100 -0.432 0.000 0.795 173 P CB 0.374 31.907 31.700 -0.280 0.000 0.775 174 E N -2.033 118.009 120.200 -0.263 0.000 2.444 174 E HA 0.039 4.389 4.350 -0.001 0.000 0.191 174 E C -0.100 176.518 176.600 0.030 0.000 1.041 174 E CA -0.358 55.945 56.400 -0.161 0.000 0.883 174 E CB -0.210 29.282 29.700 -0.347 0.000 1.024 174 E HN 0.312 nan 8.360 nan 0.000 0.470 175 Y N 0.749 120.982 120.300 -0.112 0.000 2.377 175 Y HA 0.344 4.894 4.550 -0.001 0.000 0.339 175 Y C -0.671 175.194 175.900 -0.059 0.000 1.011 175 Y CA -0.495 57.575 58.100 -0.050 0.000 1.093 175 Y CB 1.793 40.226 38.460 -0.045 0.000 1.201 175 Y HN -0.297 nan 8.280 nan 0.000 0.455 176 T N 6.512 120.617 114.554 -0.747 0.000 2.841 176 T HA 0.318 4.668 4.350 -0.001 0.000 0.285 176 T C -0.904 173.198 174.700 -0.997 0.000 0.991 176 T CA -0.974 60.741 62.100 -0.641 0.000 0.966 176 T CB 0.894 69.580 68.868 -0.303 0.000 0.962 176 T HN 0.532 nan 8.240 nan 0.000 0.438 177 K N 3.255 123.231 120.400 -0.707 0.000 2.469 177 K HA 0.146 4.465 4.320 -0.001 0.000 0.274 177 K C -2.228 174.235 176.600 -0.227 0.000 0.983 177 K CA -1.075 54.961 56.287 -0.419 0.000 0.974 177 K CB 0.076 32.444 32.500 -0.220 0.000 0.913 177 K HN 0.306 nan 8.250 nan 0.000 0.493 178 P HA -0.099 nan 4.420 nan 0.000 0.267 178 P C -0.911 176.360 177.300 -0.047 0.000 1.201 178 P CA -0.146 62.932 63.100 -0.036 0.000 0.775 178 P CB 0.468 32.198 31.700 0.050 0.000 0.854 179 V N -1.526 118.313 119.914 -0.124 0.000 2.914 179 V HA 0.588 4.708 4.120 -0.001 0.000 0.314 179 V C -0.508 175.390 176.094 -0.326 0.000 1.084 179 V CA -0.881 61.296 62.300 -0.205 0.000 0.963 179 V CB 2.290 33.956 31.823 -0.263 0.000 1.025 179 V HN 0.386 nan 8.190 nan 0.000 0.432 180 E N 1.134 121.162 120.200 -0.286 0.000 2.195 180 E HA 0.518 4.867 4.350 -0.001 0.000 0.271 180 E C -1.714 174.678 176.600 -0.346 0.000 0.923 180 E CA -0.739 55.477 56.400 -0.306 0.000 0.790 180 E CB 1.926 31.564 29.700 -0.104 0.000 1.155 180 E HN 0.754 nan 8.360 nan 0.000 0.402 181 Y N 2.334 122.650 120.300 0.027 0.000 2.309 181 Y HA 0.285 4.834 4.550 -0.001 0.000 0.327 181 Y C 0.604 176.522 175.900 0.030 0.000 1.172 181 Y CA -0.552 57.564 58.100 0.026 0.000 1.280 181 Y CB 0.417 38.889 38.460 0.020 0.000 1.234 181 Y HN 0.329 nan 8.280 nan 0.000 0.512 182 I N 0.449 121.134 120.570 0.191 0.000 2.785 182 I HA 0.541 4.710 4.170 -0.001 0.000 0.302 182 I C -0.859 175.328 176.117 0.117 0.000 1.069 182 I CA -1.210 60.164 61.300 0.125 0.000 1.045 182 I CB 1.767 39.826 38.000 0.098 0.000 1.236 182 I HN 0.360 nan 8.210 nan 0.000 0.429 183 L N 3.154 124.437 121.223 0.099 0.000 2.482 183 L HA 0.240 4.580 4.340 -0.001 0.000 0.273 183 L C -1.997 174.924 176.870 0.086 0.000 1.228 183 L CA -1.264 53.629 54.840 0.088 0.000 0.827 183 L CB -0.197 41.914 42.059 0.088 0.000 1.099 183 L HN 0.405 nan 8.230 nan 0.000 0.494 184 P HA -0.046 nan 4.420 nan 0.000 0.260 184 P C -0.872 176.464 177.300 0.059 0.000 1.172 184 P CA 0.238 63.368 63.100 0.050 0.000 0.760 184 P CB 0.349 32.070 31.700 0.035 0.000 0.773 185 Q N 4.212 124.033 119.800 0.035 0.000 2.193 185 Q HA 0.443 4.782 4.340 -0.001 0.000 0.246 185 Q C -1.896 174.046 176.000 -0.098 0.000 0.959 185 Q CA -1.843 53.968 55.803 0.014 0.000 0.904 185 Q CB 0.100 28.857 28.738 0.032 0.000 1.238 185 Q HN 0.375 nan 8.270 nan 0.000 0.469 186 P HA 0.123 nan 4.420 nan 0.000 0.277 186 P C -0.220 176.913 177.300 -0.279 0.000 1.276 186 P CA -0.240 62.636 63.100 -0.373 0.000 0.788 186 P CB 0.740 32.069 31.700 -0.618 0.000 1.114 187 D N -1.144 119.066 120.400 -0.317 0.000 2.178 187 D HA -0.037 4.602 4.640 -0.001 0.000 0.201 187 D C 0.402 176.606 176.300 -0.159 0.000 0.980 187 D CA 1.149 55.032 54.000 -0.196 0.000 0.842 187 D CB -0.288 40.405 40.800 -0.178 0.000 0.948 187 D HN 0.050 nan 8.370 nan 0.000 0.472 188 V N 1.302 121.117 119.914 -0.166 0.000 2.394 188 V HA 0.387 4.507 4.120 -0.001 0.000 0.282 188 V C 0.005 176.038 176.094 -0.103 0.000 1.031 188 V CA -0.727 61.485 62.300 -0.147 0.000 0.881 188 V CB 1.602 33.340 31.823 -0.142 0.000 0.982 188 V HN -0.127 nan 8.190 nan 0.000 0.451 189 R N 3.209 123.650 120.500 -0.098 0.000 2.343 189 R HA 0.717 5.057 4.340 -0.001 0.000 0.320 189 R C -0.562 175.720 176.300 -0.031 0.000 0.956 189 R CA -0.377 55.699 56.100 -0.041 0.000 0.836 189 R CB 1.842 32.125 30.300 -0.029 0.000 1.151 189 R HN 0.715 nan 8.270 nan 0.000 0.450 190 V N -0.540 119.393 119.914 0.031 0.000 3.113 190 V HA 0.560 4.680 4.120 -0.001 0.000 0.316 190 V C -0.079 176.028 176.094 0.022 0.000 1.125 190 V CA -1.260 61.064 62.300 0.041 0.000 1.026 190 V CB 2.167 33.977 31.823 -0.021 0.000 1.080 190 V HN 0.706 nan 8.190 nan 0.000 0.444 191 N N 1.959 120.622 118.700 -0.062 0.000 2.434 191 N HA 0.036 4.776 4.740 -0.001 0.000 0.268 191 N C 0.911 176.360 175.510 -0.102 0.000 1.256 191 N CA 0.510 53.430 53.050 -0.217 0.000 0.914 191 N CB 1.118 39.239 38.487 -0.610 0.000 1.088 191 N HN 0.842 nan 8.380 nan 0.000 0.478 192 Q N 2.113 121.914 119.800 0.001 0.000 2.364 192 Q HA -0.102 4.238 4.340 -0.001 0.000 0.207 192 Q C 1.623 177.669 176.000 0.078 0.000 0.970 192 Q CA 1.083 56.936 55.803 0.082 0.000 0.888 192 Q CB 0.275 29.056 28.738 0.072 0.000 0.951 192 Q HN 0.708 nan 8.270 nan 0.000 0.469 193 V N -3.003 116.920 119.914 0.014 0.000 2.391 193 V HA 0.415 4.534 4.120 -0.001 0.000 0.237 193 V C 0.850 176.994 176.094 0.082 0.000 1.046 193 V CA 1.489 63.813 62.300 0.040 0.000 1.053 193 V CB 0.447 32.273 31.823 0.004 0.000 0.704 193 V HN 0.325 nan 8.190 nan 0.000 0.475 194 G N -1.207 107.556 108.800 -0.061 0.000 2.455 194 G HA2 0.310 4.270 3.960 -0.001 0.000 0.223 194 G HA3 0.310 4.270 3.960 -0.001 0.000 0.223 194 G C -1.899 172.745 174.900 -0.427 0.000 1.226 194 G CA -0.284 44.773 45.100 -0.071 0.000 0.948 194 G HN 0.534 nan 8.290 nan 0.000 0.478 195 Y N -0.384 120.057 120.300 0.234 0.000 2.512 195 Y HA 0.690 5.241 4.550 0.001 0.000 0.348 195 Y C 0.473 176.445 175.900 0.121 0.000 0.990 195 Y CA -0.967 57.211 58.100 0.130 0.000 1.033 195 Y CB 1.912 40.422 38.460 0.083 0.000 1.259 195 Y HN 0.459 nan 8.280 nan 0.000 0.461 196 L N 4.116 125.468 121.223 0.216 0.000 2.417 196 L HA 0.214 4.554 4.340 -0.001 0.000 0.268 196 L C -1.491 175.460 176.870 0.136 0.000 1.158 196 L CA -1.606 53.324 54.840 0.151 0.000 0.819 196 L CB 0.562 42.685 42.059 0.108 0.000 1.112 196 L HN 0.451 nan 8.230 nan 0.000 0.458 197 P HA -0.179 nan 4.420 nan 0.000 0.216 197 P C 0.630 177.943 177.300 0.021 0.000 1.153 197 P CA 1.381 64.510 63.100 0.049 0.000 0.858 197 P CB 0.199 31.914 31.700 0.024 0.000 0.789 198 E N -0.625 119.594 120.200 0.032 0.000 2.444 198 E HA 0.189 4.539 4.350 -0.001 0.000 0.191 198 E C 1.132 177.749 176.600 0.028 0.000 1.041 198 E CA 0.004 56.417 56.400 0.022 0.000 0.883 198 E CB 0.008 29.724 29.700 0.025 0.000 1.024 198 E HN 0.162 nan 8.360 nan 0.000 0.470 199 G N 1.297 110.120 108.800 0.038 0.000 2.476 199 G HA2 0.183 4.142 3.960 -0.001 0.000 0.286 199 G HA3 0.183 4.142 3.960 -0.001 0.000 0.286 199 G C -0.131 174.752 174.900 -0.030 0.000 1.177 199 G CA -0.529 44.595 45.100 0.039 0.000 0.870 199 G HN -0.018 nan 8.290 nan 0.000 0.528 200 K N 0.263 120.642 120.400 -0.035 0.000 2.436 200 K HA 0.173 4.492 4.320 -0.001 0.000 0.275 200 K C -0.406 176.061 176.600 -0.221 0.000 0.999 200 K CA 0.435 56.655 56.287 -0.112 0.000 0.980 200 K CB 0.221 32.675 32.500 -0.076 0.000 0.919 200 K HN 0.375 nan 8.250 nan 0.000 0.484 201 K N 3.180 123.307 120.400 -0.455 0.000 2.640 201 K HA 0.297 4.616 4.320 -0.001 0.000 0.245 201 K C -1.659 174.517 176.600 -0.705 0.000 0.962 201 K CA -0.759 54.975 56.287 -0.922 0.000 0.896 201 K CB 2.099 33.413 32.500 -1.977 0.000 1.147 201 K HN 0.194 nan 8.250 nan 0.000 0.445 202 V N 2.225 121.904 119.914 -0.392 0.000 2.409 202 V HA 0.541 4.661 4.120 -0.001 0.000 0.290 202 V C -0.221 175.759 176.094 -0.190 0.000 1.017 202 V CA -0.845 61.294 62.300 -0.269 0.000 0.841 202 V CB 1.440 33.037 31.823 -0.377 0.000 1.003 202 V HN 0.879 nan 8.190 nan 0.000 0.426 203 A N 3.629 126.371 122.820 -0.131 0.000 2.264 203 A HA 0.833 5.152 4.320 -0.001 0.000 0.304 203 A C 0.232 177.693 177.584 -0.205 0.000 1.100 203 A CA -0.361 51.560 52.037 -0.193 0.000 0.839 203 A CB 0.919 19.679 19.000 -0.400 0.000 1.121 203 A HN 0.653 nan 8.150 nan 0.000 0.496 204 T N 0.735 115.206 114.554 -0.139 0.000 2.794 204 T HA 0.537 4.887 4.350 -0.001 0.000 0.280 204 T C -0.672 173.998 174.700 -0.050 0.000 0.987 204 T CA -0.178 61.913 62.100 -0.015 0.000 0.993 204 T CB 1.005 69.879 68.868 0.009 0.000 0.939 204 T HN 0.440 nan 8.240 nan 0.000 0.449 205 V N 4.236 124.156 119.914 0.011 0.000 2.604 205 V HA 0.641 4.760 4.120 -0.001 0.000 0.305 205 V C -0.148 175.936 176.094 -0.016 0.000 1.043 205 V CA -0.886 61.375 62.300 -0.065 0.000 0.888 205 V CB 1.822 33.564 31.823 -0.135 0.000 0.995 205 V HN 0.774 nan 8.190 nan 0.000 0.429 206 V N 2.419 122.303 119.914 -0.050 0.000 2.495 206 V HA 0.974 5.094 4.120 -0.001 0.000 0.298 206 V C -0.284 175.776 176.094 -0.057 0.000 1.031 206 V CA -0.620 61.674 62.300 -0.011 0.000 0.871 206 V CB 0.975 32.801 31.823 0.005 0.000 0.988 206 V HN 1.230 nan 8.190 nan 0.000 0.432 207 C N 2.391 121.677 119.300 -0.023 0.000 3.321 207 C HA 0.603 5.062 4.460 -0.001 0.000 0.329 207 C C 1.045 176.075 174.990 0.067 0.000 1.394 207 C CA -0.506 58.492 59.018 -0.033 0.000 1.291 207 C CB 0.938 28.594 27.740 -0.140 0.000 1.606 207 C HN 0.742 nan 8.230 nan 0.000 0.463 208 N N 1.088 119.814 118.700 0.043 0.000 2.120 208 N HA -0.067 4.673 4.740 -0.001 0.000 0.188 208 N C 0.968 176.519 175.510 0.068 0.000 1.024 208 N CA 1.562 54.649 53.050 0.062 0.000 0.852 208 N CB -0.252 38.253 38.487 0.031 0.000 1.003 208 N HN 0.850 nan 8.380 nan 0.000 0.424 209 S N -0.040 115.693 115.700 0.054 0.000 2.533 209 S HA 0.068 4.538 4.470 -0.001 0.000 0.282 209 S C 1.376 175.961 174.600 -0.026 0.000 1.304 209 S CA -0.170 58.047 58.200 0.029 0.000 1.063 209 S CB 0.555 63.789 63.200 0.057 0.000 0.881 209 S HN 0.469 nan 8.310 nan 0.000 0.493 210 T N 2.183 116.571 114.554 -0.277 0.000 3.067 210 T HA 0.137 4.487 4.350 -0.001 0.000 0.261 210 T C 0.654 175.076 174.700 -0.463 0.000 1.110 210 T CA 0.395 62.039 62.100 -0.759 0.000 1.113 210 T CB -0.060 68.406 68.868 -0.670 0.000 0.917 210 T HN 0.530 nan 8.240 nan 0.000 0.499 211 Q N 1.751 121.450 119.800 -0.167 0.000 2.193 211 Q HA 0.466 4.806 4.340 -0.001 0.000 0.246 211 Q C -2.731 173.325 176.000 0.093 0.000 0.959 211 Q CA -2.369 53.389 55.803 -0.075 0.000 0.904 211 Q CB 0.897 29.605 28.738 -0.050 0.000 1.238 211 Q HN 0.106 nan 8.270 nan 0.000 0.469 212 P HA -0.013 nan 4.420 nan 0.000 0.267 212 P C -1.125 176.393 177.300 0.363 0.000 1.200 212 P CA 0.105 63.361 63.100 0.260 0.000 0.772 212 P CB 0.514 32.317 31.700 0.172 0.000 0.855 213 V N 2.571 122.738 119.914 0.421 0.000 2.735 213 V HA 0.317 4.437 4.120 -0.001 0.000 0.310 213 V C 0.228 176.389 176.094 0.112 0.000 1.061 213 V CA -0.922 61.532 62.300 0.257 0.000 0.913 213 V CB 2.063 33.937 31.823 0.085 0.000 1.005 213 V HN 0.385 nan 8.190 nan 0.000 0.428 214 K N 5.100 125.405 120.400 -0.159 0.000 2.326 214 K HA 0.269 4.589 4.320 -0.001 0.000 0.275 214 K C -0.737 175.733 176.600 -0.217 0.000 1.018 214 K CA -0.150 55.762 56.287 -0.625 0.000 0.962 214 K CB 0.510 32.697 32.500 -0.522 0.000 0.953 214 K HN 0.734 nan 8.250 nan 0.000 0.475 215 W N 2.972 124.097 121.300 -0.292 0.000 2.936 215 W HA 0.470 5.138 4.660 0.015 0.000 0.338 215 W C -1.488 174.977 176.519 -0.090 0.000 1.121 215 W CA -0.888 56.374 57.345 -0.138 0.000 1.209 215 W CB 0.800 30.177 29.460 -0.138 0.000 1.420 215 W HN 0.430 nan 8.180 nan 0.000 0.516 216 Q N 2.574 122.592 119.800 0.364 0.000 2.323 216 Q HA 0.406 4.746 4.340 -0.001 0.000 0.271 216 Q C -1.291 174.871 176.000 0.271 0.000 1.048 216 Q CA -1.164 54.766 55.803 0.211 0.000 0.792 216 Q CB 3.292 32.027 28.738 -0.004 0.000 1.280 216 Q HN 0.397 nan 8.270 nan 0.000 0.441 217 L N 2.755 124.050 121.223 0.121 0.000 2.281 217 L HA 0.382 4.721 4.340 -0.001 0.000 0.285 217 L C -1.023 175.611 176.870 -0.393 0.000 1.074 217 L CA 0.419 54.991 54.840 -0.447 0.000 0.817 217 L CB 0.399 42.051 42.059 -0.679 0.000 1.168 217 L HN 0.449 nan 8.230 nan 0.000 0.434 218 K N 3.268 123.337 120.400 -0.551 0.000 2.267 218 K HA 0.433 4.753 4.320 -0.001 0.000 0.246 218 K C -0.492 175.892 176.600 -0.360 0.000 0.954 218 K CA -0.933 55.063 56.287 -0.485 0.000 0.824 218 K CB 1.458 33.508 32.500 -0.749 0.000 1.167 218 K HN 0.747 nan 8.250 nan 0.000 0.431 219 N N 0.254 118.872 118.700 -0.137 0.000 2.366 219 N HA 0.108 4.848 4.740 -0.001 0.000 0.277 219 N C 0.729 176.205 175.510 -0.057 0.000 1.275 219 N CA -0.113 52.863 53.050 -0.124 0.000 0.964 219 N CB 0.135 38.562 38.487 -0.100 0.000 1.167 219 N HN 0.516 nan 8.380 nan 0.000 0.568 220 A N -0.753 122.014 122.820 -0.089 0.000 1.972 220 A HA 0.015 4.334 4.320 -0.001 0.000 0.219 220 A C 2.023 179.637 177.584 0.050 0.000 1.169 220 A CA 1.925 53.969 52.037 0.012 0.000 0.635 220 A CB -1.455 17.495 19.000 -0.083 0.000 0.810 220 A HN 0.865 nan 8.150 nan 0.000 0.446 221 A N -1.936 120.891 122.820 0.012 0.000 2.206 221 A HA 0.388 4.707 4.320 -0.001 0.000 0.211 221 A C 1.839 179.453 177.584 0.050 0.000 1.158 221 A CA 1.288 53.336 52.037 0.018 0.000 0.761 221 A CB -0.852 18.145 19.000 -0.004 0.000 0.801 221 A HN 1.897 nan 8.150 nan 0.000 0.473 222 G N -1.721 107.132 108.800 0.088 0.000 2.141 222 G HA2 -0.178 3.781 3.960 -0.001 0.000 0.242 222 G HA3 -0.178 3.781 3.960 -0.001 0.000 0.242 222 G C 0.099 175.003 174.900 0.007 0.000 0.982 222 G CA 0.090 45.252 45.100 0.104 0.000 0.662 222 G HN 0.767 nan 8.290 nan 0.000 0.527 223 V N 1.078 120.981 119.914 -0.018 0.000 2.498 223 V HA 0.455 4.575 4.120 -0.001 0.000 0.279 223 V C 1.200 177.259 176.094 -0.058 0.000 1.048 223 V CA -0.671 61.615 62.300 -0.025 0.000 0.967 223 V CB 1.784 33.605 31.823 -0.004 0.000 0.988 223 V HN 0.244 nan 8.190 nan 0.000 0.473 224 V N 6.122 126.002 119.914 -0.057 0.000 2.521 224 V HA 0.063 4.183 4.120 -0.001 0.000 0.286 224 V C 0.964 177.028 176.094 -0.050 0.000 1.034 224 V CA 0.588 62.840 62.300 -0.081 0.000 1.045 224 V CB 1.274 33.054 31.823 -0.073 0.000 0.974 224 V HN 0.853 nan 8.190 nan 0.000 0.480 225 V N 3.088 122.960 119.914 -0.070 0.000 3.605 225 V HA 0.561 4.681 4.120 -0.001 0.000 0.284 225 V C -0.038 176.028 176.094 -0.048 0.000 1.386 225 V CA 0.179 62.479 62.300 0.000 0.000 1.053 225 V CB 0.554 32.445 31.823 0.113 0.000 0.857 225 V HN 0.549 nan 8.190 nan 0.000 0.436 226 L N 0.190 121.336 121.223 -0.128 0.000 2.672 226 L HA 0.664 5.004 4.340 -0.001 0.000 0.256 226 L C -1.443 175.352 176.870 -0.125 0.000 0.946 226 L CA -0.127 54.660 54.840 -0.088 0.000 0.889 226 L CB 2.332 44.303 42.059 -0.148 0.000 1.441 226 L HN 0.315 nan 8.230 nan 0.000 0.418 227 E N 1.760 121.760 120.200 -0.334 0.000 2.393 227 E HA 0.863 5.212 4.350 -0.001 0.000 0.273 227 E C -0.870 174.927 176.600 -1.338 0.000 0.918 227 E CA -0.674 55.250 56.400 -0.794 0.000 0.773 227 E CB 2.573 31.989 29.700 -0.473 0.000 1.275 227 E HN 0.853 nan 8.360 nan 0.000 0.451 228 G N 0.255 107.735 108.800 -2.200 0.000 2.570 228 G HA2 0.412 4.372 3.960 -0.001 0.000 0.310 228 G HA3 0.412 4.372 3.960 -0.001 0.000 0.310 228 G C -2.077 172.044 174.900 -1.297 0.000 1.266 228 G CA -0.543 43.699 45.100 -1.431 0.000 0.825 228 G HN 0.315 nan 8.290 nan 0.000 0.483 229 Y N 0.563 120.671 120.300 -0.320 0.000 2.429 229 Y HA 0.564 5.108 4.550 -0.009 0.000 0.342 229 Y C 1.195 177.338 175.900 0.406 0.000 1.004 229 Y CA -0.175 57.942 58.100 0.029 0.000 1.075 229 Y CB 2.235 40.709 38.460 0.022 0.000 1.214 229 Y HN 0.745 nan 8.280 nan 0.000 0.455 230 T N -1.066 113.838 114.554 0.583 0.000 2.766 230 T HA 0.152 4.501 4.350 -0.001 0.000 0.295 230 T C -0.200 174.725 174.700 0.375 0.000 1.024 230 T CA -0.820 61.569 62.100 0.482 0.000 1.018 230 T CB 1.031 70.174 68.868 0.458 0.000 1.002 230 T HN 0.696 nan 8.240 nan 0.000 0.532 231 E N 1.776 122.146 120.200 0.285 0.000 2.102 231 E HA 0.323 4.673 4.350 -0.001 0.000 0.263 231 E C -2.705 173.890 176.600 -0.009 0.000 0.894 231 E CA -2.780 53.702 56.400 0.137 0.000 0.746 231 E CB 0.940 30.721 29.700 0.135 0.000 1.129 231 E HN 0.391 nan 8.360 nan 0.000 0.416 232 P HA -0.029 nan 4.420 nan 0.000 0.264 232 P C -0.079 177.087 177.300 -0.223 0.000 1.193 232 P CA -0.045 62.809 63.100 -0.410 0.000 0.763 232 P CB 0.795 32.247 31.700 -0.413 0.000 0.810 233 K N 1.551 121.797 120.400 -0.257 0.000 2.325 233 K HA 0.426 4.745 4.320 -0.001 0.000 0.203 233 K C 1.089 177.504 176.600 -0.308 0.000 1.128 233 K CA 0.591 56.643 56.287 -0.391 0.000 0.931 233 K CB 0.061 32.150 32.500 -0.685 0.000 1.125 233 K HN 0.690 nan 8.250 nan 0.000 0.487 234 G N 0.932 109.430 108.800 -0.502 0.000 2.320 234 G HA2 0.320 4.280 3.960 -0.001 0.000 0.297 234 G HA3 0.320 4.280 3.960 -0.001 0.000 0.297 234 G C -1.519 172.749 174.900 -1.054 0.000 1.344 234 G CA -0.815 43.875 45.100 -0.684 0.000 0.851 234 G HN 0.009 nan 8.290 nan 0.000 0.567 242 Y N 0.383 120.724 120.300 0.069 0.000 2.330 242 Y HA 0.547 5.097 4.550 -0.000 0.000 0.336 242 Y C -0.337 175.683 175.900 0.201 0.000 1.036 242 Y CA -0.636 57.534 58.100 0.117 0.000 1.125 242 Y CB 1.521 40.081 38.460 0.166 0.000 1.194 242 Y HN 0.259 nan 8.280 nan 0.000 0.469 243 V N 6.326 126.205 119.914 -0.058 0.000 2.406 243 V HA 0.239 4.359 4.120 -0.001 0.000 0.272 243 V C -0.176 176.051 176.094 0.222 0.000 1.043 243 V CA -0.359 61.989 62.300 0.080 0.000 0.915 243 V CB 0.115 31.909 31.823 -0.049 0.000 0.988 243 V HN 0.795 nan 8.190 nan 0.000 0.466 244 H N 2.772 121.897 119.070 0.091 0.000 2.731 244 H HA 0.450 5.005 4.556 -0.002 0.000 0.368 244 H C -1.323 174.155 175.328 0.250 0.000 1.168 244 H CA -0.913 55.198 56.048 0.105 0.000 1.181 244 H CB 2.214 32.057 29.762 0.135 0.000 1.743 244 H HN 0.490 nan 8.280 nan 0.000 0.547 245 W N 1.803 123.172 121.300 0.115 0.000 2.570 245 W HA 0.423 5.082 4.660 -0.003 0.000 0.337 245 W C -0.524 175.977 176.519 -0.030 0.000 1.067 245 W CA -0.818 56.533 57.345 0.010 0.000 1.229 245 W CB 0.880 30.341 29.460 0.003 0.000 1.355 245 W HN 0.250 nan 8.180 nan 0.000 0.555 246 L N 3.989 125.235 121.223 0.038 0.000 2.388 246 L HA 0.298 4.638 4.340 -0.001 0.000 0.267 246 L C -0.678 176.091 176.870 -0.169 0.000 0.995 246 L CA -0.282 54.408 54.840 -0.250 0.000 0.864 246 L CB 0.762 42.368 42.059 -0.755 0.000 1.216 246 L HN 0.201 nan 8.230 nan 0.000 0.430 247 D N 4.920 125.329 120.400 0.015 0.000 2.359 247 D HA 0.187 4.827 4.640 -0.001 0.000 0.230 247 D C -0.118 176.285 176.300 0.172 0.000 1.118 247 D CA -0.185 53.853 54.000 0.064 0.000 0.844 247 D CB 0.839 41.697 40.800 0.096 0.000 1.059 247 D HN 0.481 nan 8.370 nan 0.000 0.493 248 F N 1.252 121.119 119.950 -0.139 0.000 2.805 248 F HA 0.316 4.842 4.527 -0.001 0.000 0.317 248 F C 1.354 177.167 175.800 0.023 0.000 1.146 248 F CA -0.750 57.236 58.000 -0.023 0.000 1.265 248 F CB 0.058 39.005 39.000 -0.088 0.000 0.992 248 F HN 0.046 nan 8.300 nan 0.000 0.511 249 S N 0.871 116.460 115.700 -0.185 0.000 2.387 249 S HA -0.221 4.249 4.470 -0.001 0.000 0.230 249 S C 1.418 175.993 174.600 -0.041 0.000 1.035 249 S CA 2.045 60.130 58.200 -0.192 0.000 1.014 249 S CB -0.282 62.849 63.200 -0.116 0.000 0.836 249 S HN 0.508 nan 8.310 nan 0.000 0.466 250 D N 0.056 120.495 120.400 0.065 0.000 2.224 250 D HA 0.056 4.696 4.640 -0.001 0.000 0.205 250 D C 0.323 176.703 176.300 0.133 0.000 0.965 250 D CA 0.217 54.271 54.000 0.090 0.000 0.852 250 D CB -0.259 40.608 40.800 0.111 0.000 0.947 250 D HN 0.315 nan 8.370 nan 0.000 0.494 251 F N 0.894 120.875 119.950 0.052 0.000 2.557 251 F HA 0.185 4.711 4.527 -0.001 0.000 0.384 251 F C 0.952 176.762 175.800 0.018 0.000 1.057 251 F CA -0.299 57.740 58.000 0.065 0.000 1.169 251 F CB 0.731 39.819 39.000 0.147 0.000 1.070 251 F HN -0.147 nan 8.300 nan 0.000 0.554 252 A N 3.679 126.235 122.820 -0.440 0.000 2.585 252 A HA 0.210 4.530 4.320 -0.001 0.000 0.266 252 A C 0.502 177.885 177.584 -0.335 0.000 1.178 252 A CA -0.130 51.749 52.037 -0.264 0.000 0.966 252 A CB -0.365 18.558 19.000 -0.130 0.000 1.170 252 A HN 0.550 nan 8.150 nan 0.000 0.558 253 T N 2.426 116.558 114.554 -0.703 0.000 2.752 253 T HA 0.217 4.566 4.350 -0.001 0.000 0.295 253 T C 0.020 174.700 174.700 -0.033 0.000 0.923 253 T CA 0.071 61.947 62.100 -0.373 0.000 1.112 253 T CB 0.376 68.983 68.868 -0.435 0.000 0.884 253 T HN 0.462 nan 8.240 nan 0.000 0.525 254 E N 1.661 121.889 120.200 0.046 0.000 2.413 254 E HA 0.448 4.797 4.350 -0.001 0.000 0.263 254 E C 0.620 177.332 176.600 0.186 0.000 1.015 254 E CA -0.207 56.278 56.400 0.141 0.000 0.916 254 E CB 0.648 30.393 29.700 0.075 0.000 0.947 254 E HN 0.828 nan 8.360 nan 0.000 0.440 255 G N 1.434 110.352 108.800 0.197 0.000 2.368 255 G HA2 0.359 4.318 3.960 -0.001 0.000 0.293 255 G HA3 0.359 4.318 3.960 -0.001 0.000 0.293 255 G C -1.602 173.209 174.900 -0.149 0.000 1.467 255 G CA -0.824 44.224 45.100 -0.087 0.000 0.804 255 G HN 0.269 nan 8.290 nan 0.000 0.535 256 I N 0.688 121.099 120.570 -0.266 0.000 2.569 256 I HA 0.606 4.775 4.170 -0.001 0.000 0.296 256 I C 1.175 177.138 176.117 -0.257 0.000 1.028 256 I CA 0.510 61.710 61.300 -0.166 0.000 1.082 256 I CB 0.963 38.910 38.000 -0.087 0.000 1.264 256 I HN 1.800 nan 8.210 nan 0.000 0.429 257 G N 4.475 113.179 108.800 -0.161 0.000 2.160 257 G HA2 -0.287 3.673 3.960 -0.001 0.000 0.244 257 G HA3 -0.287 3.673 3.960 -0.001 0.000 0.244 257 G C -0.093 174.734 174.900 -0.121 0.000 1.022 257 G CA -0.200 44.836 45.100 -0.107 0.000 0.741 257 G HN 0.522 nan 8.290 nan 0.000 0.508 258 Y N -0.255 119.873 120.300 -0.287 0.000 2.550 258 Y HA 0.467 5.016 4.550 -0.002 0.000 0.343 258 Y C 0.936 176.666 175.900 -0.283 0.000 1.245 258 Y CA 0.856 58.670 58.100 -0.476 0.000 1.462 258 Y CB 0.322 38.189 38.460 -0.988 0.000 1.340 258 Y HN 0.575 nan 8.280 nan 0.000 0.604 259 Y N -1.286 118.918 120.300 -0.160 0.000 2.592 259 Y HA 0.632 5.183 4.550 0.002 0.000 0.334 259 Y C -1.935 173.887 175.900 -0.130 0.000 1.136 259 Y CA -2.339 55.771 58.100 0.016 0.000 1.042 259 Y CB 0.568 39.092 38.460 0.107 0.000 1.325 259 Y HN 0.298 nan 8.280 nan 0.000 0.457 260 F N 1.536 121.608 119.950 0.205 0.000 2.378 260 F HA 0.580 5.104 4.527 -0.004 0.000 0.325 260 F C 0.149 176.061 175.800 0.186 0.000 1.097 260 F CA -0.363 57.669 58.000 0.053 0.000 1.079 260 F CB 1.329 40.313 39.000 -0.028 0.000 1.240 260 F HN 0.495 nan 8.300 nan 0.000 0.519 261 E N 1.805 122.209 120.200 0.340 0.000 2.314 261 E HA 0.407 4.757 4.350 -0.001 0.000 0.272 261 E C -1.427 175.300 176.600 0.212 0.000 0.884 261 E CA -0.759 55.812 56.400 0.287 0.000 0.753 261 E CB 2.648 32.484 29.700 0.226 0.000 1.213 261 E HN 0.427 nan 8.360 nan 0.000 0.432 262 L N 3.957 125.271 121.223 0.152 0.000 2.360 262 L HA 0.262 4.602 4.340 -0.001 0.000 0.265 262 L C -1.590 175.317 176.870 0.061 0.000 1.066 262 L CA -1.584 53.309 54.840 0.088 0.000 0.929 262 L CB 0.582 42.664 42.059 0.039 0.000 1.306 262 L HN 0.297 nan 8.230 nan 0.000 0.434 263 P HA -0.131 nan 4.420 nan 0.000 0.225 263 P C 1.166 178.481 177.300 0.026 0.000 1.148 263 P CA 1.133 64.254 63.100 0.035 0.000 0.779 263 P CB 0.133 31.838 31.700 0.008 0.000 0.780 264 T N -4.456 110.109 114.554 0.019 0.000 3.040 264 T HA 0.169 4.518 4.350 -0.001 0.000 0.250 264 T C 0.664 175.378 174.700 0.023 0.000 1.058 264 T CA -0.156 61.957 62.100 0.022 0.000 0.988 264 T CB -0.516 68.368 68.868 0.027 0.000 0.993 264 T HN -0.214 nan 8.240 nan 0.000 0.519 265 V N 3.261 123.188 119.914 0.021 0.000 2.530 265 V HA 0.254 4.373 4.120 -0.001 0.000 0.282 265 V C 0.531 176.635 176.094 0.018 0.000 1.048 265 V CA -0.706 61.602 62.300 0.012 0.000 0.997 265 V CB 0.938 32.759 31.823 -0.003 0.000 0.987 265 V HN 0.567 nan 8.190 nan 0.000 0.477 266 N N 3.477 122.185 118.700 0.014 0.000 3.034 266 N HA 0.182 4.922 4.740 -0.001 0.000 0.265 266 N C -0.484 175.034 175.510 0.013 0.000 1.166 266 N CA -0.047 53.014 53.050 0.018 0.000 1.081 266 N CB 0.226 38.722 38.487 0.016 0.000 1.378 266 N HN 0.641 nan 8.380 nan 0.000 0.520 267 S N 2.049 117.758 115.700 0.015 0.000 2.575 267 S HA 0.408 4.877 4.470 -0.001 0.000 0.278 267 S C -2.102 172.511 174.600 0.022 0.000 1.139 267 S CA -1.292 56.910 58.200 0.004 0.000 0.954 267 S CB 1.659 64.844 63.200 -0.026 0.000 1.054 267 S HN 0.304 nan 8.310 nan 0.000 0.483 268 P HA 0.062 nan 4.420 nan 0.000 0.230 268 P C 0.709 178.064 177.300 0.091 0.000 1.158 268 P CA 0.797 63.939 63.100 0.070 0.000 0.769 268 P CB -0.373 31.364 31.700 0.062 0.000 0.807 269 T N -2.727 111.789 114.554 -0.064 0.000 3.275 269 T HA 0.108 4.458 4.350 -0.001 0.000 0.265 269 T C 0.565 174.924 174.700 -0.569 0.000 0.978 269 T CA -0.710 61.160 62.100 -0.383 0.000 0.923 269 T CB -1.358 67.323 68.868 -0.312 0.000 1.126 269 T HN -0.007 nan 8.240 nan 0.000 0.538 270 N N 1.811 120.386 118.700 -0.208 0.000 2.843 270 N HA 0.140 4.879 4.740 -0.001 0.000 0.284 270 N C -0.444 175.093 175.510 0.046 0.000 1.274 270 N CA -0.642 52.363 53.050 -0.076 0.000 1.045 270 N CB -0.879 37.632 38.487 0.039 0.000 1.370 270 N HN 0.780 nan 8.380 nan 0.000 0.525 271 Y N -2.814 117.525 120.300 0.065 0.000 2.728 271 Y HA 0.713 5.262 4.550 -0.002 0.000 0.330 271 Y C -0.282 175.682 175.900 0.107 0.000 1.234 271 Y CA -1.579 56.605 58.100 0.140 0.000 1.070 271 Y CB 0.224 38.783 38.460 0.165 0.000 1.300 271 Y HN 0.037 nan 8.280 nan 0.000 0.467 272 S N -0.681 115.302 115.700 0.472 0.000 2.704 272 S HA 0.513 4.982 4.470 -0.001 0.000 0.305 272 S C -0.859 174.011 174.600 0.451 0.000 1.107 272 S CA -0.808 57.596 58.200 0.340 0.000 0.993 272 S CB 0.975 64.446 63.200 0.452 0.000 1.110 272 S HN 0.725 nan 8.310 nan 0.000 0.534 273 H N 1.679 120.981 119.070 0.386 0.000 2.745 273 H HA 0.358 4.913 4.556 -0.000 0.000 0.373 273 H C -2.151 173.402 175.328 0.375 0.000 1.226 273 H CA -0.989 55.245 56.048 0.311 0.000 1.435 273 H CB -0.171 29.728 29.762 0.227 0.000 1.461 273 H HN 0.519 nan 8.280 nan 0.000 0.616 274 P HA 0.109 nan 4.420 nan 0.000 0.271 274 P C -0.693 176.880 177.300 0.456 0.000 1.218 274 P CA 0.193 63.503 63.100 0.349 0.000 0.780 274 P CB 0.401 32.192 31.700 0.152 0.000 0.901 275 F N -0.807 119.300 119.950 0.262 0.000 2.715 275 F HA 0.680 5.206 4.527 -0.002 0.000 0.318 275 F C -1.332 174.653 175.800 0.308 0.000 1.141 275 F CA -1.168 56.988 58.000 0.260 0.000 0.950 275 F CB 1.069 40.267 39.000 0.330 0.000 1.374 275 F HN 0.008 nan 8.300 nan 0.000 0.477 276 D N 1.361 121.992 120.400 0.384 0.000 2.342 276 D HA 0.555 5.194 4.640 -0.001 0.000 0.243 276 D C -0.780 175.816 176.300 0.494 0.000 1.019 276 D CA -0.103 54.073 54.000 0.293 0.000 0.864 276 D CB 2.759 43.669 40.800 0.184 0.000 1.315 276 D HN 0.575 nan 8.370 nan 0.000 0.468 277 I N 2.194 123.053 120.570 0.482 0.000 2.330 277 I HA 0.450 4.620 4.170 -0.001 0.000 0.289 277 I C 0.117 176.391 176.117 0.262 0.000 1.001 277 I CA -0.461 61.093 61.300 0.423 0.000 1.193 277 I CB 0.599 38.850 38.000 0.418 0.000 1.345 277 I HN 0.264 nan 8.210 nan 0.000 0.461 278 R N 3.620 124.238 120.500 0.197 0.000 2.728 278 R HA 0.388 4.728 4.340 -0.001 0.000 0.274 278 R C -0.697 175.662 176.300 0.099 0.000 1.032 278 R CA -1.050 55.126 56.100 0.125 0.000 0.866 278 R CB 1.142 31.503 30.300 0.103 0.000 1.263 278 R HN 0.239 nan 8.270 nan 0.000 0.475 279 K N 0.416 120.858 120.400 0.069 0.000 2.217 279 K HA -0.009 4.310 4.320 -0.001 0.000 0.202 279 K C -0.089 176.541 176.600 0.049 0.000 1.051 279 K CA 1.197 57.517 56.287 0.055 0.000 0.952 279 K CB -0.102 32.420 32.500 0.038 0.000 0.736 279 K HN 0.480 nan 8.250 nan 0.000 0.453 280 D N 0.000 120.427 120.400 0.045 0.000 6.856 280 D HA 0.000 4.640 4.640 -0.001 0.000 0.175 280 D CA 0.000 54.021 54.000 0.035 0.000 0.868 280 D CB 0.000 40.818 40.800 0.030 0.000 0.688 280 D HN 0.000 nan 8.370 nan 0.000 0.683