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 1fj3_1_A DATA FIRST_RESID 1 DATA SEQUENCE ITGTSTVGVG RGVLGDQKNI NTTYSTYYYL QDNTRGDGIF TYDAKYRTTL DATA SEQUENCE PGSLWADADN QFFASYDAPA VDAHYYAGVT YDYYKNVHNR LSYDGNNAAI DATA SEQUENCE RSSVHYSQGY NNAFWNGSEM VYGDGDGQTF IPLSGGIDVV AHELTHAVTD DATA SEQUENCE YTAGLIYQNE SGAINEAISD IFGTLVEFYA NKNPDWEIGE DVYTPGISGD DATA SEQUENCE SLRSMSDPAK YGDPDHYSKR YTGTQDNGGV HINSGIINKA AYLISQGGTH DATA SEQUENCE YGVSVVGIGR DKLGKIFYRA LTQYLTPTSN FSQLRAAAVQ SATDLYGSTS DATA SEQUENCE QEVASVKQAF DAVGVK 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 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.099 176.117 -0.031 0.000 1.063 1 I CA 0.000 61.232 61.300 -0.113 0.000 1.566 1 I CB 0.000 37.758 38.000 -0.403 0.000 1.214 2 T N 3.702 118.236 114.554 -0.034 0.000 2.744 2 T HA 0.826 5.176 4.350 -0.000 0.000 0.291 2 T C 0.166 174.861 174.700 -0.009 0.000 0.957 2 T CA 0.001 62.098 62.100 -0.004 0.000 1.002 2 T CB 1.109 69.977 68.868 -0.001 0.000 0.919 2 T HN 0.965 nan 8.240 nan 0.000 0.468 3 G N 1.956 110.767 108.800 0.017 0.000 2.500 3 G HA2 0.514 4.474 3.960 -0.000 0.000 0.299 3 G HA3 0.514 4.474 3.960 -0.000 0.000 0.299 3 G C -1.183 173.759 174.900 0.071 0.000 1.242 3 G CA -0.671 44.446 45.100 0.028 0.000 0.859 3 G HN 0.540 nan 8.290 nan 0.000 0.481 4 T N 1.344 115.972 114.554 0.123 0.000 2.795 4 T HA 0.592 4.942 4.350 -0.000 0.000 0.282 4 T C 0.317 175.110 174.700 0.155 0.000 0.980 4 T CA -0.096 62.088 62.100 0.140 0.000 1.012 4 T CB 1.311 70.293 68.868 0.191 0.000 0.936 4 T HN 0.489 nan 8.240 nan 0.000 0.457 5 S N 2.452 118.218 115.700 0.110 0.000 2.549 5 S HA 0.498 4.968 4.470 -0.000 0.000 0.279 5 S C 0.503 175.177 174.600 0.122 0.000 1.321 5 S CA -0.348 57.914 58.200 0.103 0.000 1.054 5 S CB 0.829 64.063 63.200 0.058 0.000 0.899 5 S HN 0.811 nan 8.310 nan 0.000 0.497 6 T N 1.421 116.061 114.554 0.144 0.000 2.665 6 T HA 0.552 4.902 4.350 -0.000 0.000 0.303 6 T C -1.815 172.954 174.700 0.116 0.000 1.334 6 T CA -0.509 61.674 62.100 0.138 0.000 1.011 6 T CB 0.932 69.921 68.868 0.202 0.000 1.573 6 T HN 0.299 nan 8.240 nan 0.000 0.492 7 V N 1.570 121.535 119.914 0.085 0.000 2.531 7 V HA 0.803 4.923 4.120 -0.000 0.000 0.301 7 V C 0.737 176.855 176.094 0.040 0.000 1.034 7 V CA -0.305 62.031 62.300 0.059 0.000 0.865 7 V CB 1.229 33.076 31.823 0.041 0.000 0.995 7 V HN 1.094 nan 8.190 nan 0.000 0.424 8 G N 2.059 110.888 108.800 0.049 0.000 2.735 8 G HA2 0.737 4.696 3.960 -0.000 0.000 0.301 8 G HA3 0.737 4.696 3.960 -0.000 0.000 0.301 8 G C -1.423 173.496 174.900 0.031 0.000 1.279 8 G CA -0.786 44.348 45.100 0.058 0.000 1.019 8 G HN 0.733 nan 8.290 nan 0.000 0.497 9 V N -0.695 119.236 119.914 0.029 0.000 2.789 9 V HA 0.963 5.083 4.120 -0.000 0.000 0.311 9 V C 0.179 176.075 176.094 -0.330 0.000 1.073 9 V CA 0.578 62.830 62.300 -0.080 0.000 0.921 9 V CB 1.680 33.517 31.823 0.023 0.000 1.009 9 V HN 1.549 nan 8.190 nan 0.000 0.426 10 G N 4.761 113.267 108.800 -0.489 0.000 2.619 10 G HA2 0.633 4.592 3.960 -0.000 0.000 0.305 10 G HA3 0.633 4.592 3.960 -0.000 0.000 0.305 10 G C -1.743 172.841 174.900 -0.527 0.000 1.330 10 G CA -0.936 43.680 45.100 -0.807 0.000 0.789 10 G HN 0.789 nan 8.290 nan 0.000 0.487 11 R N -0.629 119.665 120.500 -0.343 0.000 2.621 11 R HA 0.592 4.932 4.340 -0.000 0.000 0.292 11 R C 0.458 176.679 176.300 -0.131 0.000 0.969 11 R CA -0.285 55.755 56.100 -0.101 0.000 0.887 11 R CB 1.768 32.145 30.300 0.129 0.000 1.180 11 R HN 0.829 nan 8.270 nan 0.000 0.450 12 G N 0.777 109.488 108.800 -0.147 0.000 2.563 12 G HA2 0.150 4.110 3.960 -0.000 0.000 0.283 12 G HA3 0.150 4.110 3.960 -0.000 0.000 0.283 12 G C 0.921 175.782 174.900 -0.065 0.000 1.309 12 G CA -0.598 44.411 45.100 -0.152 0.000 1.022 12 G HN 0.402 nan 8.290 nan 0.000 0.501 13 V N -0.009 119.873 119.914 -0.053 0.000 2.332 13 V HA -0.150 3.970 4.120 -0.000 0.000 0.248 13 V C 2.575 178.682 176.094 0.021 0.000 1.055 13 V CA 1.478 63.776 62.300 -0.003 0.000 1.038 13 V CB -0.569 31.258 31.823 0.008 0.000 0.651 13 V HN 0.473 nan 8.190 nan 0.000 0.450 14 L N -0.048 121.187 121.223 0.021 0.000 2.599 14 L HA 0.287 4.626 4.340 -0.000 0.000 0.230 14 L C 1.725 178.607 176.870 0.020 0.000 1.141 14 L CA 0.838 55.694 54.840 0.027 0.000 0.877 14 L CB -0.436 41.642 42.059 0.032 0.000 1.009 14 L HN 0.569 nan 8.230 nan 0.000 0.447 15 G N 0.246 109.056 108.800 0.016 0.000 2.176 15 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.232 15 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.232 15 G C -0.006 174.906 174.900 0.019 0.000 0.986 15 G CA 0.159 45.276 45.100 0.028 0.000 0.643 15 G HN 0.510 nan 8.290 nan 0.000 0.522 16 D N 0.451 120.846 120.400 -0.010 0.000 2.302 16 D HA 0.413 5.053 4.640 -0.000 0.000 0.248 16 D C 0.211 176.480 176.300 -0.051 0.000 1.094 16 D CA -0.255 53.728 54.000 -0.029 0.000 0.897 16 D CB 1.128 41.899 40.800 -0.048 0.000 1.200 16 D HN 0.443 nan 8.370 nan 0.000 0.429 17 Q N 0.847 120.629 119.800 -0.029 0.000 2.243 17 Q HA 0.280 4.619 4.340 -0.000 0.000 0.252 17 Q C -0.590 175.334 176.000 -0.126 0.000 0.909 17 Q CA -0.675 55.118 55.803 -0.018 0.000 0.922 17 Q CB 0.794 29.584 28.738 0.087 0.000 1.215 17 Q HN 0.565 nan 8.270 nan 0.000 0.427 18 K N 2.213 122.491 120.400 -0.203 0.000 2.536 18 K HA 0.435 4.755 4.320 -0.000 0.000 0.269 18 K C -1.272 175.206 176.600 -0.202 0.000 0.965 18 K CA -1.000 55.110 56.287 -0.295 0.000 0.860 18 K CB 1.078 33.174 32.500 -0.673 0.000 1.423 18 K HN 0.417 nan 8.250 nan 0.000 0.438 19 N N 1.521 120.157 118.700 -0.106 0.000 2.498 19 N HA 0.488 5.228 4.740 -0.000 0.000 0.287 19 N C -0.347 175.183 175.510 0.033 0.000 1.097 19 N CA -0.442 52.594 53.050 -0.023 0.000 0.973 19 N CB 0.886 39.389 38.487 0.027 0.000 1.153 19 N HN 0.591 nan 8.380 nan 0.000 0.472 20 I N -1.570 119.003 120.570 0.004 0.000 2.828 20 I HA 0.505 4.675 4.170 -0.000 0.000 0.302 20 I C -0.518 175.627 176.117 0.047 0.000 1.101 20 I CA -1.144 60.185 61.300 0.049 0.000 1.031 20 I CB 1.971 39.940 38.000 -0.052 0.000 1.231 20 I HN 0.157 nan 8.210 nan 0.000 0.427 21 N N 2.517 121.262 118.700 0.075 0.000 2.430 21 N HA 0.495 5.234 4.740 -0.000 0.000 0.265 21 N C -0.508 175.082 175.510 0.134 0.000 1.100 21 N CA -0.165 52.929 53.050 0.074 0.000 0.961 21 N CB 1.191 39.685 38.487 0.011 0.000 1.075 21 N HN 0.843 nan 8.380 nan 0.000 0.478 22 T N -1.418 113.207 114.554 0.120 0.000 2.864 22 T HA 0.580 4.929 4.350 -0.000 0.000 0.289 22 T C -0.437 174.389 174.700 0.209 0.000 1.082 22 T CA -0.811 61.383 62.100 0.157 0.000 1.009 22 T CB 1.766 70.778 68.868 0.241 0.000 1.234 22 T HN 0.157 nan 8.240 nan 0.000 0.526 23 T N 1.370 116.087 114.554 0.272 0.000 2.861 23 T HA 0.529 4.878 4.350 -0.000 0.000 0.287 23 T C -1.891 173.026 174.700 0.361 0.000 1.003 23 T CA -0.488 61.771 62.100 0.264 0.000 0.977 23 T CB 1.079 70.049 68.868 0.172 0.000 0.996 23 T HN 0.648 nan 8.240 nan 0.000 0.448 24 Y N 1.873 122.247 120.300 0.122 0.000 2.341 24 Y HA 0.615 5.164 4.550 -0.000 0.000 0.337 24 Y C -0.007 175.888 175.900 -0.008 0.000 1.014 24 Y CA -0.728 57.324 58.100 -0.080 0.000 1.111 24 Y CB 1.503 39.831 38.460 -0.219 0.000 1.194 24 Y HN 0.578 nan 8.280 nan 0.000 0.462 25 S N 4.623 119.934 115.700 -0.647 0.000 2.777 25 S HA 0.356 4.826 4.470 -0.000 0.000 0.140 25 S C -0.081 174.262 174.600 -0.427 0.000 1.233 25 S CA 0.368 58.271 58.200 -0.495 0.000 1.157 25 S CB -0.574 62.563 63.200 -0.105 0.000 1.600 25 S HN 1.065 nan 8.310 nan 0.000 0.432 26 T N 1.219 115.269 114.554 -0.841 0.000 13.396 26 T HA -0.227 4.123 4.350 -0.000 0.000 0.416 26 T C -0.112 174.288 174.700 -0.501 0.000 1.466 26 T CA 1.625 63.434 62.100 -0.485 0.000 2.394 26 T CB -1.415 67.336 68.868 -0.196 0.000 2.763 26 T HN 0.624 nan 8.240 nan 0.000 0.539 27 Y N -0.189 119.909 120.300 -0.336 0.000 2.568 27 Y HA 0.631 5.180 4.550 -0.000 0.000 0.327 27 Y C -0.121 175.539 175.900 -0.399 0.000 1.163 27 Y CA -0.993 56.906 58.100 -0.336 0.000 1.219 27 Y CB 0.812 38.958 38.460 -0.524 0.000 1.308 27 Y HN 0.270 nan 8.280 nan 0.000 0.503 28 Y N 0.752 121.106 120.300 0.090 0.000 2.335 28 Y HA 0.348 4.897 4.550 -0.001 0.000 0.339 28 Y C -1.007 174.918 175.900 0.042 0.000 0.987 28 Y CA -0.665 57.547 58.100 0.187 0.000 1.140 28 Y CB 0.389 39.002 38.460 0.254 0.000 1.173 28 Y HN 0.386 nan 8.280 nan 0.000 0.486 29 Y N 2.286 122.792 120.300 0.344 0.000 2.457 29 Y HA 0.403 4.953 4.550 -0.001 0.000 0.333 29 Y C -0.098 175.860 175.900 0.097 0.000 1.119 29 Y CA -1.170 57.065 58.100 0.225 0.000 1.143 29 Y CB 1.200 39.730 38.460 0.117 0.000 1.230 29 Y HN 0.396 nan 8.280 nan 0.000 0.469 30 L N 3.507 124.805 121.223 0.124 0.000 2.395 30 L HA 0.199 4.539 4.340 -0.000 0.000 0.268 30 L C -0.344 176.380 176.870 -0.243 0.000 1.223 30 L CA 0.291 54.885 54.840 -0.411 0.000 1.093 30 L CB -0.308 41.323 42.059 -0.714 0.000 1.349 30 L HN 0.561 nan 8.230 nan 0.000 0.427 31 Q N 2.162 121.914 119.800 -0.079 0.000 2.295 31 Q HA 0.176 4.516 4.340 -0.000 0.000 0.259 31 Q C -1.486 174.460 176.000 -0.090 0.000 0.966 31 Q CA -0.701 55.008 55.803 -0.157 0.000 0.763 31 Q CB 2.143 30.782 28.738 -0.165 0.000 1.283 31 Q HN 0.309 nan 8.270 nan 0.000 0.445 32 D N 3.205 123.523 120.400 -0.136 0.000 2.412 32 D HA 0.195 4.835 4.640 -0.000 0.000 0.224 32 D C -0.339 175.824 176.300 -0.229 0.000 1.093 32 D CA -0.228 53.690 54.000 -0.135 0.000 0.850 32 D CB 0.769 41.426 40.800 -0.239 0.000 1.046 32 D HN 0.666 nan 8.370 nan 0.000 0.507 33 N N 1.313 119.925 118.700 -0.146 0.000 2.383 33 N HA -0.034 4.705 4.740 -0.000 0.000 0.192 33 N C 1.200 176.647 175.510 -0.105 0.000 1.141 33 N CA 0.363 53.341 53.050 -0.120 0.000 0.851 33 N CB 0.493 38.949 38.487 -0.052 0.000 0.976 33 N HN 0.433 nan 8.380 nan 0.000 0.465 34 T N -2.435 112.042 114.554 -0.128 0.000 3.081 34 T HA 0.184 4.534 4.350 -0.000 0.000 0.250 34 T C 0.671 175.268 174.700 -0.171 0.000 1.100 34 T CA -0.084 61.950 62.100 -0.111 0.000 1.038 34 T CB 0.222 69.038 68.868 -0.086 0.000 0.962 34 T HN -0.021 nan 8.240 nan 0.000 0.516 35 R N 1.137 121.455 120.500 -0.304 0.000 2.388 35 R HA 0.563 4.903 4.340 -0.000 0.000 0.314 35 R C 1.073 177.072 176.300 -0.503 0.000 0.959 35 R CA -0.116 55.626 56.100 -0.597 0.000 0.851 35 R CB 1.323 30.995 30.300 -1.047 0.000 1.168 35 R HN 0.372 nan 8.270 nan 0.000 0.472 36 G N 2.755 111.422 108.800 -0.223 0.000 2.596 36 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.295 36 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.295 36 G C 0.119 175.001 174.900 -0.031 0.000 1.240 36 G CA 0.389 45.474 45.100 -0.024 0.000 0.985 36 G HN 0.631 nan 8.290 nan 0.000 0.555 37 D N 2.737 123.148 120.400 0.017 0.000 2.336 37 D HA 0.442 5.082 4.640 -0.000 0.000 0.229 37 D C 1.250 177.639 176.300 0.147 0.000 1.061 37 D CA 1.968 56.013 54.000 0.075 0.000 0.875 37 D CB -0.184 40.673 40.800 0.095 0.000 0.904 37 D HN 1.691 nan 8.370 nan 0.000 0.525 38 G N 0.154 108.963 108.800 0.015 0.000 2.484 38 G HA2 -0.059 3.901 3.960 -0.000 0.000 0.685 38 G HA3 -0.059 3.901 3.960 -0.000 0.000 0.685 38 G C -1.102 173.715 174.900 -0.139 0.000 1.294 38 G CA -1.004 44.000 45.100 -0.159 0.000 0.879 38 G HN 0.090 nan 8.290 nan 0.000 0.646 39 I N 0.440 120.785 120.570 -0.374 0.000 2.436 39 I HA 0.573 4.743 4.170 -0.000 0.000 0.289 39 I C -0.779 175.201 176.117 -0.229 0.000 1.010 39 I CA -0.627 60.581 61.300 -0.153 0.000 1.098 39 I CB 1.619 39.463 38.000 -0.261 0.000 1.266 39 I HN 0.323 nan 8.210 nan 0.000 0.434 40 F N 3.136 123.197 119.950 0.185 0.000 2.493 40 F HA 0.477 5.004 4.527 -0.000 0.000 0.329 40 F C 0.208 176.099 175.800 0.151 0.000 1.126 40 F CA -0.615 57.465 58.000 0.134 0.000 0.937 40 F CB 2.269 41.346 39.000 0.128 0.000 1.146 40 F HN 0.211 nan 8.300 nan 0.000 0.442 41 T N 2.853 117.492 114.554 0.140 0.000 2.792 41 T HA 0.539 4.889 4.350 -0.000 0.000 0.280 41 T C -1.207 173.525 174.700 0.053 0.000 0.990 41 T CA -0.637 61.558 62.100 0.159 0.000 0.960 41 T CB 0.648 69.561 68.868 0.074 0.000 0.939 41 T HN 0.250 nan 8.240 nan 0.000 0.439 42 Y N 0.914 121.396 120.300 0.303 0.000 2.509 42 Y HA 0.508 5.057 4.550 -0.001 0.000 0.341 42 Y C 0.229 176.365 175.900 0.393 0.000 1.038 42 Y CA -1.315 56.975 58.100 0.317 0.000 1.089 42 Y CB 1.194 39.774 38.460 0.200 0.000 1.241 42 Y HN 0.468 nan 8.280 nan 0.000 0.468 43 D N 0.880 121.574 120.400 0.489 0.000 2.329 43 D HA 0.420 5.060 4.640 -0.000 0.000 0.232 43 D C 0.082 176.533 176.300 0.252 0.000 1.088 43 D CA -0.184 54.037 54.000 0.370 0.000 0.835 43 D CB 1.612 42.394 40.800 -0.031 0.000 1.078 43 D HN 0.672 nan 8.370 nan 0.000 0.495 44 A N 3.927 126.901 122.820 0.257 0.000 2.275 44 A HA 0.094 4.414 4.320 -0.000 0.000 0.212 44 A C 0.845 178.496 177.584 0.112 0.000 1.201 44 A CA -0.036 52.113 52.037 0.186 0.000 0.843 44 A CB -0.364 18.782 19.000 0.244 0.000 0.873 44 A HN 0.741 nan 8.150 nan 0.000 0.492 45 K N -1.848 118.585 120.400 0.055 0.000 3.077 45 K HA -0.277 4.042 4.320 -0.000 0.000 0.264 45 K C -0.520 176.025 176.600 -0.092 0.000 1.008 45 K CA 0.678 56.894 56.287 -0.118 0.000 0.740 45 K CB -2.220 30.252 32.500 -0.048 0.000 1.273 45 K HN 0.595 nan 8.250 nan 0.000 0.477 46 Y N -3.225 117.163 120.300 0.147 0.000 4.798 46 Y HA -0.362 4.188 4.550 -0.001 0.000 0.237 46 Y C 0.660 176.546 175.900 -0.023 0.000 1.017 46 Y CA 1.204 59.346 58.100 0.069 0.000 2.010 46 Y CB -1.989 36.507 38.460 0.060 0.000 1.582 46 Y HN 0.344 nan 8.280 nan 0.000 0.621 47 R N -0.329 120.213 120.500 0.070 0.000 2.797 47 R HA 0.648 4.988 4.340 -0.000 0.000 0.251 47 R C 1.274 177.474 176.300 -0.167 0.000 1.107 47 R CA 0.160 56.243 56.100 -0.028 0.000 1.084 47 R CB 0.722 31.027 30.300 0.010 0.000 1.205 47 R HN 0.201 nan 8.270 nan 0.000 0.515 48 T N -3.451 110.994 114.554 -0.182 0.000 3.092 48 T HA 0.015 4.365 4.350 -0.000 0.000 0.258 48 T C 0.671 175.409 174.700 0.063 0.000 1.031 48 T CA -0.403 61.572 62.100 -0.209 0.000 0.925 48 T CB -0.168 68.552 68.868 -0.247 0.000 1.036 48 T HN 0.661 nan 8.240 nan 0.000 0.544 49 T N 1.647 116.221 114.554 0.034 0.000 2.884 49 T HA 0.647 4.997 4.350 -0.000 0.000 0.298 49 T C -0.217 174.515 174.700 0.054 0.000 0.998 49 T CA -0.756 61.367 62.100 0.039 0.000 1.124 49 T CB 0.842 69.719 68.868 0.014 0.000 0.931 49 T HN 0.284 nan 8.240 nan 0.000 0.531 50 L N 4.223 125.456 121.223 0.017 0.000 2.354 50 L HA 0.463 4.803 4.340 -0.000 0.000 0.269 50 L C -1.112 175.690 176.870 -0.113 0.000 1.005 50 L CA -2.220 52.595 54.840 -0.041 0.000 0.819 50 L CB 2.364 44.379 42.059 -0.073 0.000 1.311 50 L HN 0.555 nan 8.230 nan 0.000 0.423 51 P HA 0.212 nan 4.420 nan 0.000 0.245 51 P C 0.520 177.756 177.300 -0.106 0.000 1.203 51 P CA 0.517 63.438 63.100 -0.298 0.000 0.792 51 P CB 0.979 32.165 31.700 -0.858 0.000 0.997 52 G N 0.080 108.869 108.800 -0.018 0.000 2.482 52 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.214 52 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.214 52 G C -0.892 174.134 174.900 0.209 0.000 1.271 52 G CA -0.334 44.830 45.100 0.107 0.000 0.944 52 G HN 0.244 nan 8.290 nan 0.000 0.568 53 S N -0.197 115.654 115.700 0.250 0.000 2.475 53 S HA 0.621 5.091 4.470 -0.000 0.000 0.298 53 S C 0.078 174.848 174.600 0.284 0.000 1.119 53 S CA -0.440 57.903 58.200 0.237 0.000 1.085 53 S CB 1.742 64.982 63.200 0.067 0.000 1.028 53 S HN 1.149 nan 8.310 nan 0.000 0.489 54 L N 3.927 125.263 121.223 0.189 0.000 2.490 54 L HA 0.153 4.493 4.340 -0.000 0.000 0.274 54 L C -0.117 176.847 176.870 0.157 0.000 1.201 54 L CA 0.080 54.856 54.840 -0.106 0.000 0.869 54 L CB 0.140 42.152 42.059 -0.077 0.000 1.123 54 L HN 0.758 nan 8.230 nan 0.000 0.484 55 W N 6.790 128.085 121.300 -0.008 0.000 2.368 55 W HA 0.461 5.121 4.660 0.000 0.000 0.316 55 W C -0.699 175.862 176.519 0.070 0.000 1.375 55 W CA -0.410 56.968 57.345 0.055 0.000 1.261 55 W CB 0.734 30.200 29.460 0.010 0.000 1.298 55 W HN 0.732 nan 8.180 nan 0.000 0.539 56 A N 5.156 127.905 122.820 -0.119 0.000 2.342 56 A HA 0.488 4.808 4.320 -0.000 0.000 0.323 56 A C -1.492 176.011 177.584 -0.134 0.000 1.125 56 A CA -0.556 51.282 52.037 -0.332 0.000 0.785 56 A CB 1.595 20.157 19.000 -0.730 0.000 1.221 56 A HN 0.622 nan 8.150 nan 0.000 0.463 57 D N 0.804 121.255 120.400 0.086 0.000 2.819 57 D HA 0.603 5.243 4.640 -0.000 0.000 0.232 57 D C 0.676 177.155 176.300 0.298 0.000 1.160 57 D CA 0.166 54.262 54.000 0.160 0.000 0.858 57 D CB 1.983 42.828 40.800 0.074 0.000 1.610 57 D HN 0.470 nan 8.370 nan 0.000 0.481 58 A N 2.504 125.463 122.820 0.232 0.000 1.970 58 A HA 0.017 4.337 4.320 -0.000 0.000 0.216 58 A C 1.072 178.780 177.584 0.207 0.000 1.170 58 A CA 1.484 53.648 52.037 0.212 0.000 0.645 58 A CB -0.101 18.967 19.000 0.113 0.000 0.816 58 A HN 0.673 nan 8.150 nan 0.000 0.447 59 D N -3.759 116.661 120.400 0.033 0.000 2.540 59 D HA 0.087 4.727 4.640 -0.000 0.000 0.229 59 D C 0.241 176.284 176.300 -0.430 0.000 1.250 59 D CA -0.040 53.908 54.000 -0.087 0.000 0.817 59 D CB -0.758 40.002 40.800 -0.067 0.000 1.060 59 D HN 0.090 nan 8.370 nan 0.000 0.508 60 N N 0.362 118.702 118.700 -0.599 0.000 2.741 60 N HA -0.198 4.541 4.740 -0.000 0.000 0.251 60 N C -1.167 174.080 175.510 -0.438 0.000 1.112 60 N CA 0.752 53.403 53.050 -0.664 0.000 0.750 60 N CB -1.066 36.731 38.487 -1.150 0.000 1.119 60 N HN 0.565 nan 8.380 nan 0.000 0.561 61 Q N -0.414 119.048 119.800 -0.563 0.000 2.325 61 Q HA 0.389 4.729 4.340 -0.000 0.000 0.270 61 Q C -0.846 174.853 176.000 -0.501 0.000 1.020 61 Q CA -0.408 55.219 55.803 -0.293 0.000 0.785 61 Q CB 0.807 29.555 28.738 0.017 0.000 1.259 61 Q HN 0.228 nan 8.270 nan 0.000 0.452 62 F N 2.326 122.007 119.950 -0.448 0.000 2.449 62 F HA 0.322 4.849 4.527 -0.001 0.000 0.329 62 F C -0.092 175.477 175.800 -0.384 0.000 1.245 62 F CA -0.303 57.521 58.000 -0.293 0.000 1.193 62 F CB 0.360 39.169 39.000 -0.318 0.000 1.425 62 F HN 0.552 nan 8.300 nan 0.000 0.544 63 F N 0.636 120.643 119.950 0.094 0.000 2.653 63 F HA 0.429 4.956 4.527 -0.001 0.000 0.304 63 F C 1.334 177.185 175.800 0.085 0.000 1.092 63 F CA -0.502 57.539 58.000 0.069 0.000 1.279 63 F CB -0.189 38.829 39.000 0.029 0.000 1.044 63 F HN 0.212 nan 8.300 nan 0.000 0.564 64 A N 0.251 123.222 122.820 0.251 0.000 2.351 64 A HA 0.372 4.692 4.320 -0.000 0.000 0.257 64 A C 1.541 179.269 177.584 0.240 0.000 1.087 64 A CA 0.360 52.538 52.037 0.235 0.000 0.798 64 A CB 0.275 19.427 19.000 0.253 0.000 1.033 64 A HN 0.332 nan 8.150 nan 0.000 0.488 65 S N 0.843 116.678 115.700 0.224 0.000 2.423 65 S HA -0.217 4.253 4.470 -0.000 0.000 0.231 65 S C 1.609 176.386 174.600 0.294 0.000 1.014 65 S CA 1.623 59.952 58.200 0.215 0.000 0.965 65 S CB -0.659 62.651 63.200 0.182 0.000 0.785 65 S HN 0.818 nan 8.310 nan 0.000 0.495 66 Y N 2.752 123.196 120.300 0.239 0.000 2.352 66 Y HA -0.056 4.494 4.550 -0.000 0.000 0.292 66 Y C 1.410 177.617 175.900 0.511 0.000 1.136 66 Y CA 1.553 59.863 58.100 0.350 0.000 1.227 66 Y CB -0.338 38.270 38.460 0.247 0.000 0.991 66 Y HN 0.232 nan 8.280 nan 0.000 0.545 67 D N -0.248 120.413 120.400 0.434 0.000 2.224 67 D HA -0.084 4.556 4.640 -0.000 0.000 0.205 67 D C 2.289 178.525 176.300 -0.106 0.000 0.965 67 D CA 1.033 55.169 54.000 0.227 0.000 0.852 67 D CB -0.494 40.472 40.800 0.278 0.000 0.947 67 D HN 0.437 nan 8.370 nan 0.000 0.494 68 A N 1.926 124.732 122.820 -0.023 0.000 1.884 68 A HA -0.171 4.149 4.320 -0.000 0.000 0.219 68 A C -0.200 177.254 177.584 -0.217 0.000 1.197 68 A CA 1.631 53.608 52.037 -0.101 0.000 0.637 68 A CB -1.586 17.407 19.000 -0.012 0.000 0.827 68 A HN 0.211 nan 8.150 nan 0.000 0.450 69 P HA -0.030 nan 4.420 nan 0.000 0.219 69 P C 1.585 178.618 177.300 -0.445 0.000 1.150 69 P CA 1.703 64.603 63.100 -0.333 0.000 0.814 69 P CB -0.118 31.341 31.700 -0.403 0.000 0.787 70 A N -0.389 122.070 122.820 -0.602 0.000 1.872 70 A HA -0.114 4.205 4.320 -0.000 0.000 0.214 70 A C 2.320 179.549 177.584 -0.591 0.000 1.187 70 A CA 1.545 53.138 52.037 -0.740 0.000 0.614 70 A CB -1.673 16.386 19.000 -1.570 0.000 0.826 70 A HN -0.009 nan 8.150 nan 0.000 0.442 71 V N 0.912 120.478 119.914 -0.579 0.000 2.231 71 V HA -0.320 3.800 4.120 -0.000 0.000 0.250 71 V C 2.218 178.092 176.094 -0.365 0.000 1.058 71 V CA 2.555 64.566 62.300 -0.481 0.000 1.022 71 V CB -0.841 30.731 31.823 -0.418 0.000 0.640 71 V HN 0.508 nan 8.190 nan 0.000 0.445 72 D N -0.242 119.932 120.400 -0.376 0.000 2.178 72 D HA -0.045 4.595 4.640 -0.000 0.000 0.202 72 D C 2.183 178.305 176.300 -0.296 0.000 0.974 72 D CA 1.437 55.175 54.000 -0.436 0.000 0.841 72 D CB -0.309 40.318 40.800 -0.287 0.000 0.953 72 D HN 0.442 nan 8.370 nan 0.000 0.478 73 A N 0.232 122.879 122.820 -0.289 0.000 1.877 73 A HA -0.237 4.083 4.320 -0.000 0.000 0.216 73 A C 2.062 179.630 177.584 -0.027 0.000 1.186 73 A CA 1.839 53.743 52.037 -0.222 0.000 0.620 73 A CB -0.842 18.005 19.000 -0.256 0.000 0.822 73 A HN 0.278 nan 8.150 nan 0.000 0.443 74 H N -2.447 116.513 119.070 -0.183 0.000 2.326 74 H HA -0.152 4.404 4.556 -0.000 0.000 0.301 74 H C 1.841 177.102 175.328 -0.113 0.000 1.081 74 H CA 2.176 58.137 56.048 -0.145 0.000 1.334 74 H CB -0.373 29.232 29.762 -0.261 0.000 1.385 74 H HN 0.573 nan 8.280 nan 0.000 0.504 75 Y N -0.586 119.556 120.300 -0.262 0.000 2.163 75 Y HA -0.233 4.317 4.550 -0.000 0.000 0.288 75 Y C 1.503 177.296 175.900 -0.178 0.000 1.136 75 Y CA 1.507 59.422 58.100 -0.308 0.000 1.147 75 Y CB -0.311 37.879 38.460 -0.449 0.000 0.987 75 Y HN 0.217 nan 8.280 nan 0.000 0.509 76 Y N -0.492 119.839 120.300 0.053 0.000 2.457 76 Y HA 0.050 4.600 4.550 -0.000 0.000 0.292 76 Y C 2.454 178.359 175.900 0.008 0.000 1.125 76 Y CA 0.304 58.419 58.100 0.025 0.000 1.254 76 Y CB -1.185 37.319 38.460 0.074 0.000 1.012 76 Y HN 0.242 nan 8.280 nan 0.000 0.555 77 A N 0.082 122.985 122.820 0.139 0.000 1.930 77 A HA -0.063 4.257 4.320 -0.000 0.000 0.217 77 A C 2.628 180.248 177.584 0.061 0.000 1.175 77 A CA 1.659 53.772 52.037 0.127 0.000 0.627 77 A CB -1.291 17.770 19.000 0.101 0.000 0.815 77 A HN 0.432 nan 8.150 nan 0.000 0.443 78 G N -0.493 108.245 108.800 -0.103 0.000 2.404 78 G HA2 -0.098 3.862 3.960 -0.000 0.000 0.215 78 G HA3 -0.098 3.862 3.960 -0.000 0.000 0.215 78 G C 1.500 176.390 174.900 -0.016 0.000 1.174 78 G CA 1.207 46.218 45.100 -0.148 0.000 0.780 78 G HN 0.303 nan 8.290 nan 0.000 0.537 79 V N 1.100 120.981 119.914 -0.054 0.000 2.343 79 V HA -0.183 3.936 4.120 -0.000 0.000 0.247 79 V C 3.150 179.360 176.094 0.194 0.000 1.051 79 V CA 2.339 64.694 62.300 0.090 0.000 1.036 79 V CB -0.906 30.999 31.823 0.137 0.000 0.654 79 V HN 0.388 nan 8.190 nan 0.000 0.451 80 T N -0.976 113.690 114.554 0.187 0.000 2.777 80 T HA -0.203 4.147 4.350 -0.000 0.000 0.266 80 T C 1.748 176.627 174.700 0.297 0.000 1.040 80 T CA 1.855 64.087 62.100 0.220 0.000 1.141 80 T CB -0.364 68.646 68.868 0.236 0.000 0.868 80 T HN 0.591 nan 8.240 nan 0.000 0.444 81 Y N 2.424 122.807 120.300 0.138 0.000 2.181 81 Y HA -0.177 4.372 4.550 -0.000 0.000 0.288 81 Y C 1.922 177.865 175.900 0.072 0.000 1.146 81 Y CA 1.463 59.630 58.100 0.113 0.000 1.164 81 Y CB -0.394 38.088 38.460 0.037 0.000 0.982 81 Y HN 0.111 nan 8.280 nan 0.000 0.515 82 D N -0.853 119.703 120.400 0.260 0.000 2.144 82 D HA -0.223 4.417 4.640 -0.000 0.000 0.199 82 D C 1.894 178.130 176.300 -0.107 0.000 0.984 82 D CA 1.604 55.687 54.000 0.139 0.000 0.834 82 D CB -0.836 40.100 40.800 0.227 0.000 0.955 82 D HN 0.521 nan 8.370 nan 0.000 0.465 83 Y N 0.535 120.618 120.300 -0.361 0.000 2.070 83 Y HA -0.328 4.222 4.550 -0.000 0.000 0.280 83 Y C 2.087 177.657 175.900 -0.551 0.000 1.148 83 Y CA 1.636 59.234 58.100 -0.837 0.000 1.125 83 Y CB -0.746 37.236 38.460 -0.796 0.000 0.975 83 Y HN -0.052 nan 8.280 nan 0.000 0.492 84 Y N 0.762 120.856 120.300 -0.343 0.000 2.224 84 Y HA -0.218 4.332 4.550 -0.000 0.000 0.289 84 Y C 2.664 178.288 175.900 -0.460 0.000 1.146 84 Y CA 2.071 59.938 58.100 -0.388 0.000 1.182 84 Y CB -0.499 37.827 38.460 -0.224 0.000 0.983 84 Y HN 0.193 nan 8.280 nan 0.000 0.524 85 K N 0.030 120.230 120.400 -0.333 0.000 2.007 85 K HA -0.144 4.176 4.320 -0.000 0.000 0.206 85 K C 1.736 178.166 176.600 -0.284 0.000 1.047 85 K CA 1.595 57.687 56.287 -0.325 0.000 0.937 85 K CB -0.098 32.185 32.500 -0.361 0.000 0.718 85 K HN 0.159 nan 8.250 nan 0.000 0.438 86 N N 0.287 118.812 118.700 -0.292 0.000 2.216 86 N HA -0.096 4.644 4.740 -0.000 0.000 0.183 86 N C 1.767 177.059 175.510 -0.363 0.000 1.017 86 N CA 1.118 54.025 53.050 -0.239 0.000 0.861 86 N CB 0.068 38.484 38.487 -0.119 0.000 0.986 86 N HN 0.059 nan 8.380 nan 0.000 0.428 87 V N 0.260 119.785 119.914 -0.649 0.000 2.500 87 V HA -0.037 4.083 4.120 -0.000 0.000 0.243 87 V C 1.217 176.775 176.094 -0.893 0.000 1.039 87 V CA 1.109 62.904 62.300 -0.842 0.000 1.053 87 V CB -0.246 30.785 31.823 -1.320 0.000 0.695 87 V HN 0.352 nan 8.190 nan 0.000 0.463 88 H N -0.797 117.922 119.070 -0.586 0.000 2.755 88 H HA 0.291 4.847 4.556 -0.000 0.000 0.273 88 H C 0.795 175.877 175.328 -0.410 0.000 1.055 88 H CA -0.028 55.652 56.048 -0.614 0.000 1.191 88 H CB -0.053 29.033 29.762 -1.127 0.000 1.536 88 H HN 0.478 nan 8.280 nan 0.000 0.529 89 N N 1.423 119.981 118.700 -0.237 0.000 2.727 89 N HA -0.198 4.542 4.740 -0.000 0.000 0.249 89 N C -0.181 175.258 175.510 -0.119 0.000 1.048 89 N CA 0.091 53.049 53.050 -0.154 0.000 0.714 89 N CB -0.246 38.179 38.487 -0.104 0.000 0.959 89 N HN 0.347 nan 8.380 nan 0.000 0.544 90 R N 1.161 121.575 120.500 -0.143 0.000 2.437 90 R HA 0.393 4.733 4.340 -0.000 0.000 0.310 90 R C -0.583 175.586 176.300 -0.218 0.000 0.955 90 R CA -0.594 55.437 56.100 -0.114 0.000 0.851 90 R CB 0.852 31.125 30.300 -0.045 0.000 1.161 90 R HN 0.143 nan 8.270 nan 0.000 0.446 91 L N 4.263 125.364 121.223 -0.204 0.000 2.282 91 L HA 0.234 4.573 4.340 -0.000 0.000 0.287 91 L C 0.454 177.178 176.870 -0.244 0.000 1.075 91 L CA 0.059 54.754 54.840 -0.243 0.000 0.839 91 L CB 0.936 42.931 42.059 -0.106 0.000 1.219 91 L HN 0.976 nan 8.230 nan 0.000 0.434 92 S N 1.859 117.360 115.700 -0.331 0.000 3.633 92 S HA -0.292 4.177 4.470 -0.000 0.000 0.637 92 S C 0.770 175.169 174.600 -0.336 0.000 2.289 92 S CA 1.114 59.187 58.200 -0.212 0.000 2.476 92 S CB -0.444 62.653 63.200 -0.172 0.000 0.330 92 S HN 0.708 nan 8.310 nan 0.000 1.787 93 Y N 0.978 121.117 120.300 -0.268 0.000 2.420 93 Y HA 0.232 4.782 4.550 -0.000 0.000 0.292 93 Y C 1.854 177.464 175.900 -0.484 0.000 1.119 93 Y CA 1.200 59.061 58.100 -0.399 0.000 1.229 93 Y CB -0.610 37.606 38.460 -0.407 0.000 1.026 93 Y HN 0.603 nan 8.280 nan 0.000 0.554 94 D N -0.301 119.588 120.400 -0.851 0.000 2.340 94 D HA 0.130 4.770 4.640 -0.000 0.000 0.220 94 D C 1.821 177.908 176.300 -0.355 0.000 1.039 94 D CA 0.590 54.120 54.000 -0.783 0.000 0.866 94 D CB -0.152 40.066 40.800 -0.971 0.000 0.913 94 D HN 0.541 nan 8.370 nan 0.000 0.523 95 G N 0.923 109.542 108.800 -0.302 0.000 2.159 95 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.256 95 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.256 95 G C 0.538 175.349 174.900 -0.149 0.000 0.977 95 G CA 0.307 45.300 45.100 -0.178 0.000 0.652 95 G HN 0.530 nan 8.290 nan 0.000 0.531 96 N N 0.541 119.125 118.700 -0.194 0.000 2.451 96 N HA 0.169 4.909 4.740 -0.000 0.000 0.271 96 N C 0.527 175.966 175.510 -0.119 0.000 1.410 96 N CA 0.284 53.259 53.050 -0.125 0.000 0.884 96 N CB -0.676 37.752 38.487 -0.098 0.000 1.332 96 N HN 0.439 nan 8.380 nan 0.000 0.498 97 N N -0.471 118.153 118.700 -0.125 0.000 2.747 97 N HA -0.206 4.534 4.740 -0.000 0.000 0.249 97 N C -0.479 174.971 175.510 -0.100 0.000 1.107 97 N CA 0.390 53.414 53.050 -0.044 0.000 0.707 97 N CB -0.817 37.684 38.487 0.024 0.000 1.054 97 N HN 0.421 nan 8.380 nan 0.000 0.555 98 A N 0.338 122.987 122.820 -0.284 0.000 2.555 98 A HA 0.447 4.767 4.320 -0.000 0.000 0.233 98 A C 1.019 178.553 177.584 -0.083 0.000 1.060 98 A CA 0.608 52.484 52.037 -0.268 0.000 0.759 98 A CB 0.256 18.874 19.000 -0.638 0.000 0.995 98 A HN 0.527 nan 8.150 nan 0.000 0.506 99 A N 1.815 124.696 122.820 0.103 0.000 2.462 99 A HA 0.489 4.809 4.320 -0.000 0.000 0.243 99 A C 0.079 177.901 177.584 0.396 0.000 1.076 99 A CA -0.001 52.202 52.037 0.276 0.000 0.773 99 A CB -0.194 19.006 19.000 0.332 0.000 1.010 99 A HN 0.723 nan 8.150 nan 0.000 0.493 100 I N 2.784 123.608 120.570 0.424 0.000 2.339 100 I HA 0.326 4.496 4.170 -0.000 0.000 0.290 100 I C 0.334 176.737 176.117 0.476 0.000 0.994 100 I CA -0.096 61.494 61.300 0.483 0.000 1.191 100 I CB 1.154 39.379 38.000 0.375 0.000 1.343 100 I HN 0.685 nan 8.210 nan 0.000 0.458 101 R N 4.320 125.088 120.500 0.448 0.000 2.637 101 R HA 0.743 5.083 4.340 -0.000 0.000 0.291 101 R C -0.996 175.522 176.300 0.362 0.000 0.963 101 R CA -0.738 55.636 56.100 0.458 0.000 0.901 101 R CB 2.269 32.771 30.300 0.336 0.000 1.160 101 R HN 0.503 nan 8.270 nan 0.000 0.457 102 S N 0.403 116.359 115.700 0.427 0.000 2.541 102 S HA 0.461 4.930 4.470 -0.000 0.000 0.280 102 S C -1.000 173.821 174.600 0.368 0.000 1.112 102 S CA -0.793 57.607 58.200 0.334 0.000 0.925 102 S CB 2.246 65.704 63.200 0.430 0.000 1.067 102 S HN 0.477 nan 8.310 nan 0.000 0.479 103 S N 1.554 117.386 115.700 0.220 0.000 2.482 103 S HA 0.783 5.252 4.470 -0.000 0.000 0.303 103 S C -0.107 174.645 174.600 0.254 0.000 1.091 103 S CA -0.751 57.599 58.200 0.251 0.000 1.057 103 S CB 1.443 64.713 63.200 0.117 0.000 1.031 103 S HN 0.703 nan 8.310 nan 0.000 0.485 104 V N -0.062 120.003 119.914 0.252 0.000 3.158 104 V HA 0.677 4.797 4.120 -0.000 0.000 0.315 104 V C -0.140 176.043 176.094 0.149 0.000 1.148 104 V CA -0.863 61.517 62.300 0.132 0.000 1.042 104 V CB 0.824 32.571 31.823 -0.126 0.000 1.101 104 V HN 0.977 nan 8.190 nan 0.000 0.448 105 H N -1.435 117.751 119.070 0.194 0.000 2.826 105 H HA -0.201 4.355 4.556 -0.000 0.000 0.306 105 H C -0.604 174.875 175.328 0.252 0.000 1.235 105 H CA 1.133 57.285 56.048 0.174 0.000 1.150 105 H CB -1.723 27.986 29.762 -0.088 0.000 1.409 105 H HN 0.933 nan 8.280 nan 0.000 0.420 106 Y N 1.130 121.562 120.300 0.221 0.000 2.359 106 Y HA 0.361 4.911 4.550 0.000 0.000 0.334 106 Y C 1.138 177.123 175.900 0.141 0.000 1.058 106 Y CA 1.048 59.221 58.100 0.121 0.000 1.244 106 Y CB 0.688 39.153 38.460 0.009 0.000 1.187 106 Y HN 0.519 nan 8.280 nan 0.000 0.510 107 S N 3.585 119.080 115.700 -0.342 0.000 3.387 107 S HA -0.258 4.212 4.470 -0.000 0.000 0.633 107 S C -0.962 173.684 174.600 0.076 0.000 2.641 107 S CA 0.891 58.928 58.200 -0.271 0.000 2.931 107 S CB -0.719 62.155 63.200 -0.542 0.000 0.327 107 S HN 0.880 nan 8.310 nan 0.000 1.716 108 Q N 0.146 119.983 119.800 0.061 0.000 2.321 108 Q HA 0.515 4.855 4.340 -0.000 0.000 0.270 108 Q C 0.522 176.595 176.000 0.121 0.000 1.032 108 Q CA -0.073 55.764 55.803 0.058 0.000 0.784 108 Q CB 1.595 30.312 28.738 -0.035 0.000 1.264 108 Q HN 1.779 nan 8.270 nan 0.000 0.448 109 G N 1.958 110.840 108.800 0.137 0.000 2.283 109 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.280 109 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.280 109 G C -0.671 174.362 174.900 0.220 0.000 1.029 109 G CA 0.399 45.589 45.100 0.150 0.000 0.840 109 G HN 0.612 nan 8.290 nan 0.000 0.505 110 Y N 1.106 121.489 120.300 0.138 0.000 2.425 110 Y HA 0.461 5.011 4.550 -0.000 0.000 0.347 110 Y C 0.580 176.564 175.900 0.139 0.000 0.976 110 Y CA -1.408 56.786 58.100 0.157 0.000 1.190 110 Y CB 0.584 39.178 38.460 0.224 0.000 1.136 110 Y HN 0.128 nan 8.280 nan 0.000 0.517 111 N N 5.760 124.282 118.700 -0.295 0.000 3.111 111 N HA 0.037 4.777 4.740 -0.000 0.000 0.302 111 N C -0.885 174.265 175.510 -0.599 0.000 1.317 111 N CA 0.220 53.110 53.050 -0.266 0.000 1.151 111 N CB -0.590 37.957 38.487 0.099 0.000 1.456 111 N HN 0.624 nan 8.380 nan 0.000 0.547 112 N N -0.293 118.024 118.700 -0.640 0.000 3.185 112 N HA 0.610 5.350 4.740 -0.000 0.000 0.238 112 N C -1.988 173.511 175.510 -0.018 0.000 1.451 112 N CA -0.520 52.279 53.050 -0.417 0.000 0.888 112 N CB 1.371 39.622 38.487 -0.393 0.000 1.413 112 N HN 0.080 nan 8.380 nan 0.000 0.511 113 A N 0.493 123.358 122.820 0.076 0.000 2.549 113 A HA 0.825 5.145 4.320 -0.000 0.000 0.297 113 A C -1.799 175.882 177.584 0.162 0.000 1.061 113 A CA -0.530 51.532 52.037 0.042 0.000 0.690 113 A CB 0.649 19.662 19.000 0.022 0.000 1.287 113 A HN 0.760 nan 8.150 nan 0.000 0.402 114 F N -1.449 118.421 119.950 -0.133 0.000 2.703 114 F HA 0.633 5.160 4.527 -0.001 0.000 0.308 114 F C -1.099 174.686 175.800 -0.024 0.000 1.126 114 F CA -1.411 56.577 58.000 -0.019 0.000 0.959 114 F CB 0.967 39.947 39.000 -0.033 0.000 1.297 114 F HN 0.797 nan 8.300 nan 0.000 0.441 115 W N 5.519 126.887 121.300 0.112 0.000 2.335 115 W HA 0.252 4.912 4.660 0.000 0.000 0.306 115 W C -0.294 176.283 176.519 0.096 0.000 1.216 115 W CA -0.359 57.001 57.345 0.024 0.000 1.237 115 W CB 1.396 30.909 29.460 0.090 0.000 1.243 115 W HN 0.861 nan 8.180 nan 0.000 0.493 116 N N 4.274 122.627 118.700 -0.578 0.000 2.268 116 N HA 0.116 4.856 4.740 -0.000 0.000 0.204 116 N C 1.120 176.244 175.510 -0.642 0.000 1.124 116 N CA 0.577 53.420 53.050 -0.344 0.000 0.838 116 N CB 0.293 38.688 38.487 -0.153 0.000 0.994 116 N HN 0.765 nan 8.380 nan 0.000 0.489 117 G N -1.043 107.023 108.800 -1.224 0.000 2.279 117 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.223 117 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.223 117 G C 0.860 175.407 174.900 -0.587 0.000 1.015 117 G CA 0.356 45.124 45.100 -0.553 0.000 0.621 117 G HN 0.427 nan 8.290 nan 0.000 0.506 118 S N 0.096 115.236 115.700 -0.933 0.000 2.663 118 S HA 0.423 4.892 4.470 -0.000 0.000 0.247 118 S C 0.259 174.396 174.600 -0.773 0.000 1.074 118 S CA 0.962 58.814 58.200 -0.580 0.000 0.955 118 S CB 1.007 64.031 63.200 -0.293 0.000 0.901 118 S HN 1.093 nan 8.310 nan 0.000 0.505 119 E N -0.179 119.354 120.200 -1.111 0.000 2.439 119 E HA 0.457 4.807 4.350 -0.000 0.000 0.279 119 E C -1.438 174.907 176.600 -0.425 0.000 1.077 119 E CA -0.998 55.096 56.400 -0.510 0.000 0.849 119 E CB 0.558 30.105 29.700 -0.254 0.000 1.408 119 E HN -0.146 nan 8.360 nan 0.000 0.457 120 M N 1.346 120.909 119.600 -0.061 0.000 2.314 120 M HA 0.474 4.954 4.480 -0.000 0.000 0.342 120 M C -0.791 175.229 176.300 -0.466 0.000 1.171 120 M CA -0.882 54.306 55.300 -0.186 0.000 1.098 120 M CB 1.343 33.914 32.600 -0.048 0.000 1.559 120 M HN 0.519 nan 8.290 nan 0.000 0.459 121 V N 3.718 123.114 119.914 -0.864 0.000 2.638 121 V HA 0.466 4.586 4.120 -0.000 0.000 0.306 121 V C -1.525 174.023 176.094 -0.910 0.000 1.052 121 V CA -0.740 60.987 62.300 -0.955 0.000 0.885 121 V CB 2.012 32.835 31.823 -1.667 0.000 0.999 121 V HN 0.706 nan 8.190 nan 0.000 0.424 122 Y N 1.786 121.965 120.300 -0.202 0.000 2.391 122 Y HA 0.728 5.277 4.550 -0.001 0.000 0.341 122 Y C 0.764 176.747 175.900 0.139 0.000 0.965 122 Y CA -0.455 57.628 58.100 -0.028 0.000 1.067 122 Y CB 2.303 40.753 38.460 -0.016 0.000 1.199 122 Y HN 0.768 nan 8.280 nan 0.000 0.450 123 G N 0.961 110.014 108.800 0.421 0.000 2.562 123 G HA2 0.161 4.120 3.960 -0.000 0.000 0.275 123 G HA3 0.161 4.120 3.960 -0.000 0.000 0.275 123 G C 0.028 175.115 174.900 0.310 0.000 1.196 123 G CA -0.454 44.953 45.100 0.511 0.000 0.908 123 G HN 0.670 nan 8.290 nan 0.000 0.524 124 D N -0.338 120.252 120.400 0.317 0.000 2.350 124 D HA 0.241 4.881 4.640 -0.000 0.000 0.213 124 D C 1.579 178.004 176.300 0.209 0.000 1.031 124 D CA 1.232 55.384 54.000 0.253 0.000 0.861 124 D CB 0.312 41.316 40.800 0.340 0.000 0.926 124 D HN 0.903 nan 8.370 nan 0.000 0.520 125 G N 2.019 110.937 108.800 0.197 0.000 2.829 125 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.628 125 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.628 125 G C 0.094 175.104 174.900 0.183 0.000 1.412 125 G CA 0.009 45.229 45.100 0.200 0.000 0.864 125 G HN 0.182 nan 8.290 nan 0.000 0.544 126 D N -0.836 119.665 120.400 0.168 0.000 2.349 126 D HA 0.411 5.050 4.640 -0.000 0.000 0.214 126 D C 1.859 178.213 176.300 0.090 0.000 1.063 126 D CA 1.169 55.238 54.000 0.115 0.000 0.847 126 D CB 0.063 40.917 40.800 0.091 0.000 0.933 126 D HN 2.168 nan 8.370 nan 0.000 0.513 127 G N -0.163 108.700 108.800 0.104 0.000 2.217 127 G HA2 -0.352 3.607 3.960 -0.000 0.000 0.246 127 G HA3 -0.352 3.607 3.960 -0.000 0.000 0.246 127 G C 1.046 175.965 174.900 0.032 0.000 0.990 127 G CA 0.436 45.580 45.100 0.074 0.000 0.627 127 G HN 0.392 nan 8.290 nan 0.000 0.522 128 Q N -1.171 118.637 119.800 0.014 0.000 2.548 128 Q HA 0.100 4.440 4.340 -0.000 0.000 0.230 128 Q C 2.548 178.473 176.000 -0.124 0.000 0.899 128 Q CA 1.190 56.966 55.803 -0.045 0.000 0.936 128 Q CB 0.272 28.991 28.738 -0.031 0.000 1.114 128 Q HN 0.471 nan 8.270 nan 0.000 0.606 129 T N 0.252 114.745 114.554 -0.101 0.000 2.851 129 T HA 0.082 4.432 4.350 -0.000 0.000 0.262 129 T C 0.097 174.564 174.700 -0.387 0.000 1.043 129 T CA 1.009 62.952 62.100 -0.263 0.000 1.140 129 T CB 0.093 68.928 68.868 -0.055 0.000 0.872 129 T HN -0.050 nan 8.240 nan 0.000 0.446 130 F N -0.276 119.670 119.950 -0.007 0.000 2.643 130 F HA 0.583 5.109 4.527 -0.000 0.000 0.314 130 F C -0.329 175.496 175.800 0.042 0.000 1.096 130 F CA -1.767 56.259 58.000 0.043 0.000 0.953 130 F CB 1.539 40.591 39.000 0.087 0.000 1.345 130 F HN -0.058 nan 8.300 nan 0.000 0.468 131 I N -1.003 119.738 120.570 0.286 0.000 3.076 131 I HA 0.680 4.850 4.170 -0.000 0.000 0.313 131 I C -2.733 173.496 176.117 0.186 0.000 1.053 131 I CA -2.984 58.428 61.300 0.186 0.000 1.048 131 I CB 1.389 39.464 38.000 0.125 0.000 1.264 131 I HN 0.210 nan 8.210 nan 0.000 0.498 132 P HA -0.002 nan 4.420 nan 0.000 0.258 132 P C 0.246 177.585 177.300 0.066 0.000 1.172 132 P CA 0.339 63.494 63.100 0.091 0.000 0.762 132 P CB 0.334 32.060 31.700 0.043 0.000 0.764 133 L N 3.318 124.584 121.223 0.072 0.000 2.376 133 L HA -0.141 4.199 4.340 -0.000 0.000 0.219 133 L C 2.102 179.005 176.870 0.055 0.000 1.133 133 L CA 1.689 56.576 54.840 0.079 0.000 0.816 133 L CB -0.884 41.218 42.059 0.071 0.000 0.933 133 L HN 0.359 nan 8.230 nan 0.000 0.449 134 S N -1.435 114.163 115.700 -0.171 0.000 2.555 134 S HA -0.021 4.449 4.470 -0.000 0.000 0.230 134 S C 1.975 176.551 174.600 -0.039 0.000 0.978 134 S CA 0.518 58.478 58.200 -0.400 0.000 0.934 134 S CB -0.667 62.014 63.200 -0.864 0.000 0.766 134 S HN 0.389 nan 8.310 nan 0.000 0.533 135 G N 1.129 109.942 108.800 0.022 0.000 2.679 135 G HA2 0.331 4.291 3.960 -0.000 0.000 0.212 135 G HA3 0.331 4.291 3.960 -0.000 0.000 0.212 135 G C 0.536 175.517 174.900 0.133 0.000 1.137 135 G CA 0.137 45.312 45.100 0.123 0.000 0.787 135 G HN 0.673 nan 8.290 nan 0.000 0.534 136 G N 0.012 108.850 108.800 0.062 0.000 2.377 136 G HA2 0.421 4.381 3.960 -0.000 0.000 0.316 136 G HA3 0.421 4.381 3.960 -0.000 0.000 0.316 136 G C 0.686 175.488 174.900 -0.164 0.000 1.115 136 G CA -0.673 44.413 45.100 -0.025 0.000 0.952 136 G HN 0.156 nan 8.290 nan 0.000 0.441 137 I N 1.928 122.242 120.570 -0.427 0.000 2.394 137 I HA -0.125 4.045 4.170 -0.000 0.000 0.251 137 I C 2.195 178.166 176.117 -0.242 0.000 1.136 137 I CA 1.576 62.500 61.300 -0.626 0.000 1.425 137 I CB 0.192 37.668 38.000 -0.872 0.000 1.079 137 I HN 0.588 nan 8.210 nan 0.000 0.425 138 D N 0.417 120.722 120.400 -0.158 0.000 2.144 138 D HA -0.169 4.471 4.640 -0.000 0.000 0.200 138 D C 2.083 178.402 176.300 0.031 0.000 0.978 138 D CA 1.260 55.221 54.000 -0.066 0.000 0.833 138 D CB -0.993 39.764 40.800 -0.073 0.000 0.961 138 D HN 0.278 nan 8.370 nan 0.000 0.470 139 V N 0.704 120.639 119.914 0.034 0.000 2.295 139 V HA -0.228 3.892 4.120 -0.000 0.000 0.246 139 V C 2.848 179.063 176.094 0.201 0.000 1.049 139 V CA 1.395 63.754 62.300 0.097 0.000 1.024 139 V CB -0.478 31.404 31.823 0.100 0.000 0.648 139 V HN 0.136 nan 8.190 nan 0.000 0.447 140 V N 0.185 120.216 119.914 0.197 0.000 2.287 140 V HA -0.281 3.839 4.120 -0.000 0.000 0.248 140 V C 2.648 178.876 176.094 0.224 0.000 1.053 140 V CA 2.257 64.729 62.300 0.288 0.000 1.027 140 V CB -0.995 30.974 31.823 0.243 0.000 0.646 140 V HN 0.578 nan 8.190 nan 0.000 0.447 141 A N -1.054 121.849 122.820 0.140 0.000 1.968 141 A HA -0.229 4.091 4.320 -0.000 0.000 0.217 141 A C 2.046 179.712 177.584 0.136 0.000 1.169 141 A CA 1.818 53.928 52.037 0.122 0.000 0.638 141 A CB -0.792 18.223 19.000 0.026 0.000 0.812 141 A HN 0.796 nan 8.150 nan 0.000 0.446 142 H N -0.437 118.659 119.070 0.044 0.000 2.321 142 H HA -0.101 4.455 4.556 -0.000 0.000 0.300 142 H C 1.936 177.246 175.328 -0.030 0.000 1.087 142 H CA 1.831 57.881 56.048 0.004 0.000 1.319 142 H CB 0.125 29.907 29.762 0.033 0.000 1.379 142 H HN 0.331 nan 8.280 nan 0.000 0.501 143 E N 0.558 120.958 120.200 0.334 0.000 2.106 143 E HA -0.103 4.247 4.350 -0.000 0.000 0.192 143 E C 2.500 179.182 176.600 0.137 0.000 0.984 143 E CA 0.698 57.309 56.400 0.353 0.000 0.806 143 E CB -0.170 29.739 29.700 0.348 0.000 0.750 143 E HN 0.552 nan 8.360 nan 0.000 0.458 144 L N 0.718 121.983 121.223 0.070 0.000 2.201 144 L HA -0.109 4.231 4.340 -0.000 0.000 0.212 144 L C 2.247 178.978 176.870 -0.232 0.000 1.105 144 L CA 1.004 55.783 54.840 -0.101 0.000 0.775 144 L CB -0.318 41.772 42.059 0.051 0.000 0.913 144 L HN 0.082 nan 8.230 nan 0.000 0.440 145 T N -2.317 112.159 114.554 -0.130 0.000 2.915 145 T HA -0.138 4.212 4.350 -0.000 0.000 0.269 145 T C 1.742 176.297 174.700 -0.243 0.000 1.071 145 T CA 0.727 62.731 62.100 -0.159 0.000 1.132 145 T CB -0.238 68.609 68.868 -0.036 0.000 0.878 145 T HN 0.322 nan 8.240 nan 0.000 0.479 146 H N 1.121 120.072 119.070 -0.197 0.000 2.421 146 H HA 0.131 4.687 4.556 -0.000 0.000 0.298 146 H C 2.529 177.638 175.328 -0.364 0.000 1.087 146 H CA 1.179 57.146 56.048 -0.135 0.000 1.330 146 H CB -0.474 29.341 29.762 0.088 0.000 1.388 146 H HN 0.408 nan 8.280 nan 0.000 0.526 147 A N 0.435 122.767 122.820 -0.813 0.000 1.898 147 A HA -0.095 4.225 4.320 -0.000 0.000 0.216 147 A C 2.830 180.252 177.584 -0.271 0.000 1.181 147 A CA 1.419 52.818 52.037 -1.064 0.000 0.620 147 A CB -0.753 16.984 19.000 -2.105 0.000 0.819 147 A HN 0.212 nan 8.150 nan 0.000 0.442 148 V N -0.239 119.509 119.914 -0.277 0.000 2.295 148 V HA -0.246 3.874 4.120 -0.000 0.000 0.246 148 V C 2.751 178.809 176.094 -0.059 0.000 1.049 148 V CA 2.532 64.727 62.300 -0.175 0.000 1.024 148 V CB -1.361 30.231 31.823 -0.385 0.000 0.648 148 V HN 0.596 nan 8.190 nan 0.000 0.447 149 T N -0.323 114.193 114.554 -0.064 0.000 2.684 149 T HA -0.223 4.127 4.350 -0.000 0.000 0.267 149 T C 1.666 176.382 174.700 0.028 0.000 1.036 149 T CA 1.819 63.910 62.100 -0.015 0.000 1.148 149 T CB -0.448 68.428 68.868 0.013 0.000 0.863 149 T HN 0.469 nan 8.240 nan 0.000 0.436 150 D N 0.128 120.574 120.400 0.078 0.000 2.149 150 D HA -0.068 4.572 4.640 -0.000 0.000 0.198 150 D C 1.553 177.832 176.300 -0.035 0.000 0.990 150 D CA 1.154 55.199 54.000 0.074 0.000 0.839 150 D CB -0.306 40.583 40.800 0.148 0.000 0.948 150 D HN 0.487 nan 8.370 nan 0.000 0.460 151 Y N 0.108 120.432 120.300 0.040 0.000 2.546 151 Y HA 0.003 4.553 4.550 -0.000 0.000 0.287 151 Y C 2.112 178.003 175.900 -0.015 0.000 1.158 151 Y CA 0.828 58.952 58.100 0.040 0.000 1.307 151 Y CB 0.189 38.687 38.460 0.063 0.000 1.036 151 Y HN 0.052 nan 8.280 nan 0.000 0.532 152 T N -4.551 110.042 114.554 0.064 0.000 3.330 152 T HA 0.325 4.675 4.350 -0.000 0.000 0.185 152 T C 2.147 176.826 174.700 -0.036 0.000 0.874 152 T CA 0.371 62.462 62.100 -0.015 0.000 1.268 152 T CB -0.810 68.001 68.868 -0.096 0.000 1.866 152 T HN -0.077 nan 8.240 nan 0.000 0.395 153 A N 1.182 123.972 122.820 -0.050 0.000 1.933 153 A HA 0.396 4.716 4.320 -0.000 0.000 0.218 153 A C 2.178 179.748 177.584 -0.025 0.000 1.175 153 A CA 1.839 53.854 52.037 -0.037 0.000 0.628 153 A CB -1.681 17.301 19.000 -0.030 0.000 0.814 153 A HN 2.042 nan 8.150 nan 0.000 0.444 154 G N -1.483 107.305 108.800 -0.020 0.000 2.182 154 G HA2 -0.200 3.759 3.960 -0.000 0.000 0.248 154 G HA3 -0.200 3.759 3.960 -0.000 0.000 0.248 154 G C -0.006 174.880 174.900 -0.024 0.000 1.042 154 G CA 0.163 45.255 45.100 -0.012 0.000 0.775 154 G HN 0.521 nan 8.290 nan 0.000 0.501 155 L N 0.810 121.998 121.223 -0.058 0.000 2.559 155 L HA 0.264 4.604 4.340 -0.000 0.000 0.274 155 L C 1.813 178.593 176.870 -0.151 0.000 1.205 155 L CA -0.153 54.634 54.840 -0.089 0.000 0.907 155 L CB 0.261 42.260 42.059 -0.101 0.000 1.153 155 L HN 0.438 nan 8.230 nan 0.000 0.490 156 I N 0.071 120.603 120.570 -0.063 0.000 2.882 156 I HA 0.008 4.178 4.170 -0.000 0.000 0.286 156 I C -0.334 175.746 176.117 -0.062 0.000 1.139 156 I CA -0.230 61.070 61.300 0.000 0.000 1.379 156 I CB 0.265 38.292 38.000 0.045 0.000 1.410 156 I HN 0.363 nan 8.210 nan 0.000 0.594 157 Y N 3.074 123.386 120.300 0.019 0.000 2.960 157 Y HA 0.266 4.816 4.550 -0.000 0.000 0.393 157 Y C 0.182 176.093 175.900 0.019 0.000 1.118 157 Y CA -0.176 57.932 58.100 0.012 0.000 1.850 157 Y CB -0.395 38.057 38.460 -0.013 0.000 1.827 157 Y HN 0.621 nan 8.280 nan 0.000 0.463 158 Q N -1.468 118.391 119.800 0.099 0.000 2.527 158 Q HA 0.391 4.731 4.340 -0.000 0.000 0.280 158 Q C -0.555 175.477 176.000 0.053 0.000 0.977 158 Q CA -1.087 54.766 55.803 0.083 0.000 0.837 158 Q CB 1.371 30.157 28.738 0.080 0.000 1.454 158 Q HN 0.167 nan 8.270 nan 0.000 0.387 159 N N 0.789 119.519 118.700 0.049 0.000 1.189 159 N HA -0.295 4.445 4.740 -0.000 0.000 0.105 159 N C 0.541 176.054 175.510 0.005 0.000 0.794 159 N CA 1.625 54.684 53.050 0.015 0.000 0.837 159 N CB -0.773 37.709 38.487 -0.009 0.000 0.971 159 N HN 0.901 nan 8.380 nan 0.000 0.657 160 E N 0.217 120.379 120.200 -0.062 0.000 2.110 160 E HA -0.088 4.262 4.350 -0.000 0.000 0.193 160 E C 1.743 178.424 176.600 0.134 0.000 0.988 160 E CA 1.640 57.984 56.400 -0.094 0.000 0.804 160 E CB -0.153 29.370 29.700 -0.295 0.000 0.745 160 E HN 0.475 nan 8.360 nan 0.000 0.458 161 S N 0.390 116.138 115.700 0.080 0.000 2.383 161 S HA -0.101 4.369 4.470 -0.000 0.000 0.227 161 S C 2.085 176.715 174.600 0.049 0.000 1.026 161 S CA 0.931 59.180 58.200 0.081 0.000 0.981 161 S CB -0.354 62.863 63.200 0.030 0.000 0.818 161 S HN 0.435 nan 8.310 nan 0.000 0.472 162 G N 1.436 110.255 108.800 0.032 0.000 2.408 162 G HA2 0.037 3.997 3.960 -0.000 0.000 0.217 162 G HA3 0.037 3.997 3.960 -0.000 0.000 0.217 162 G C 1.536 176.472 174.900 0.059 0.000 1.150 162 G CA 0.715 45.810 45.100 -0.009 0.000 0.776 162 G HN 0.585 nan 8.290 nan 0.000 0.542 163 A N 0.805 123.721 122.820 0.160 0.000 1.933 163 A HA 0.071 4.390 4.320 -0.000 0.000 0.218 163 A C 2.365 180.098 177.584 0.249 0.000 1.175 163 A CA 1.147 53.334 52.037 0.251 0.000 0.628 163 A CB -0.322 18.940 19.000 0.437 0.000 0.814 163 A HN 0.374 nan 8.150 nan 0.000 0.444 164 I N -0.023 120.717 120.570 0.283 0.000 2.226 164 I HA -0.260 3.909 4.170 -0.000 0.000 0.245 164 I C 2.502 178.688 176.117 0.116 0.000 1.100 164 I CA 1.366 62.777 61.300 0.184 0.000 1.374 164 I CB -0.443 37.675 38.000 0.197 0.000 1.057 164 I HN 0.387 nan 8.210 nan 0.000 0.413 165 N N 0.955 119.692 118.700 0.062 0.000 2.069 165 N HA -0.219 4.521 4.740 -0.000 0.000 0.191 165 N C 1.776 177.340 175.510 0.089 0.000 1.031 165 N CA 1.609 54.668 53.050 0.014 0.000 0.852 165 N CB -0.059 38.315 38.487 -0.189 0.000 1.018 165 N HN 0.251 nan 8.380 nan 0.000 0.423 166 E N 0.562 120.838 120.200 0.128 0.000 2.072 166 E HA -0.060 4.289 4.350 -0.000 0.000 0.191 166 E C 1.866 178.530 176.600 0.107 0.000 0.985 166 E CA 0.954 57.459 56.400 0.174 0.000 0.801 166 E CB -0.474 29.309 29.700 0.139 0.000 0.750 166 E HN 0.455 nan 8.360 nan 0.000 0.452 167 A N 1.447 124.324 122.820 0.094 0.000 1.930 167 A HA -0.137 4.183 4.320 -0.000 0.000 0.217 167 A C 2.194 179.782 177.584 0.007 0.000 1.175 167 A CA 0.900 52.971 52.037 0.056 0.000 0.627 167 A CB -0.416 18.605 19.000 0.035 0.000 0.815 167 A HN 0.129 nan 8.150 nan 0.000 0.443 168 I N 0.152 120.751 120.570 0.048 0.000 2.208 168 I HA -0.183 3.987 4.170 -0.000 0.000 0.245 168 I C 2.548 178.701 176.117 0.060 0.000 1.097 168 I CA 1.681 63.048 61.300 0.112 0.000 1.363 168 I CB -1.431 36.691 38.000 0.203 0.000 1.051 168 I HN 0.225 nan 8.210 nan 0.000 0.413 169 S N 0.478 116.075 115.700 -0.172 0.000 2.382 169 S HA -0.166 4.304 4.470 -0.000 0.000 0.228 169 S C 1.580 176.054 174.600 -0.211 0.000 1.027 169 S CA 1.258 59.167 58.200 -0.486 0.000 0.991 169 S CB -0.137 62.148 63.200 -1.525 0.000 0.823 169 S HN 0.421 nan 8.310 nan 0.000 0.469 170 D N 1.228 121.636 120.400 0.014 0.000 2.117 170 D HA 0.029 4.669 4.640 -0.000 0.000 0.198 170 D C 1.829 178.136 176.300 0.012 0.000 0.982 170 D CA 0.653 54.749 54.000 0.159 0.000 0.828 170 D CB -0.286 40.614 40.800 0.166 0.000 0.967 170 D HN 0.339 nan 8.370 nan 0.000 0.464 171 I N -0.045 120.467 120.570 -0.095 0.000 2.099 171 I HA -0.284 3.886 4.170 -0.000 0.000 0.239 171 I C 2.025 177.929 176.117 -0.354 0.000 1.066 171 I CA 1.012 62.146 61.300 -0.277 0.000 1.324 171 I CB -0.226 37.448 38.000 -0.544 0.000 1.037 171 I HN -0.085 nan 8.210 nan 0.000 0.401 172 F N 0.836 120.745 119.950 -0.069 0.000 2.259 172 F HA -0.033 4.493 4.527 -0.000 0.000 0.298 172 F C 2.480 178.172 175.800 -0.180 0.000 1.088 172 F CA 1.211 59.147 58.000 -0.106 0.000 1.358 172 F CB -1.183 37.832 39.000 0.024 0.000 1.040 172 F HN 0.009 nan 8.300 nan 0.000 0.505 173 G N -0.918 107.904 108.800 0.036 0.000 2.422 173 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.218 173 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.218 173 G C 1.769 176.612 174.900 -0.094 0.000 1.146 173 G CA 1.542 46.642 45.100 -0.000 0.000 0.769 173 G HN 0.285 nan 8.290 nan 0.000 0.547 174 T N 1.355 115.841 114.554 -0.114 0.000 2.737 174 T HA -0.013 4.337 4.350 -0.000 0.000 0.265 174 T C 2.445 177.057 174.700 -0.145 0.000 1.038 174 T CA 0.867 62.863 62.100 -0.174 0.000 1.144 174 T CB -0.221 68.506 68.868 -0.234 0.000 0.866 174 T HN 0.160 nan 8.240 nan 0.000 0.434 175 L N 0.853 121.956 121.223 -0.200 0.000 2.079 175 L HA -0.100 4.240 4.340 -0.000 0.000 0.210 175 L C 2.616 179.316 176.870 -0.283 0.000 1.081 175 L CA 0.890 55.620 54.840 -0.183 0.000 0.752 175 L CB -0.779 41.175 42.059 -0.176 0.000 0.896 175 L HN 0.156 nan 8.230 nan 0.000 0.433 176 V N -0.126 119.504 119.914 -0.473 0.000 2.427 176 V HA -0.278 3.842 4.120 -0.000 0.000 0.248 176 V C 2.473 178.498 176.094 -0.115 0.000 1.051 176 V CA 1.917 63.962 62.300 -0.425 0.000 1.048 176 V CB -0.423 31.162 31.823 -0.397 0.000 0.666 176 V HN 0.504 nan 8.190 nan 0.000 0.456 177 E N -0.365 119.741 120.200 -0.157 0.000 2.110 177 E HA -0.221 4.129 4.350 -0.000 0.000 0.193 177 E C 2.052 178.520 176.600 -0.220 0.000 0.988 177 E CA 1.427 57.705 56.400 -0.203 0.000 0.804 177 E CB -0.145 29.382 29.700 -0.288 0.000 0.745 177 E HN 0.586 nan 8.360 nan 0.000 0.458 178 F N -0.531 119.319 119.950 -0.166 0.000 2.163 178 F HA -0.123 4.404 4.527 -0.000 0.000 0.297 178 F C 2.192 177.981 175.800 -0.018 0.000 1.094 178 F CA 1.315 59.244 58.000 -0.119 0.000 1.290 178 F CB -0.513 38.397 39.000 -0.149 0.000 1.017 178 F HN 0.159 nan 8.300 nan 0.000 0.483 179 Y N 0.579 120.930 120.300 0.085 0.000 2.224 179 Y HA -0.173 4.377 4.550 -0.000 0.000 0.289 179 Y C 2.184 178.116 175.900 0.053 0.000 1.146 179 Y CA 1.272 59.425 58.100 0.088 0.000 1.182 179 Y CB -0.539 37.993 38.460 0.121 0.000 0.983 179 Y HN -0.029 nan 8.280 nan 0.000 0.524 180 A N -0.006 122.821 122.820 0.011 0.000 2.169 180 A HA -0.013 4.306 4.320 -0.000 0.000 0.212 180 A C 1.098 178.635 177.584 -0.079 0.000 1.153 180 A CA 0.773 52.767 52.037 -0.072 0.000 0.756 180 A CB -0.677 18.356 19.000 0.055 0.000 0.813 180 A HN 0.651 nan 8.150 nan 0.000 0.471 181 N N -0.821 117.832 118.700 -0.079 0.000 2.740 181 N HA -0.153 4.587 4.740 -0.000 0.000 0.248 181 N C -0.503 174.950 175.510 -0.094 0.000 1.062 181 N CA 0.891 53.890 53.050 -0.085 0.000 0.704 181 N CB -1.525 36.929 38.487 -0.054 0.000 0.968 181 N HN 0.506 nan 8.380 nan 0.000 0.547 182 K N 1.430 121.756 120.400 -0.123 0.000 2.265 182 K HA 0.138 4.458 4.320 -0.000 0.000 0.242 182 K C -0.099 176.410 176.600 -0.152 0.000 1.137 182 K CA -0.473 55.753 56.287 -0.101 0.000 1.082 182 K CB -0.142 32.304 32.500 -0.089 0.000 1.731 182 K HN 0.312 nan 8.250 nan 0.000 0.392 183 N N 2.224 120.842 118.700 -0.136 0.000 2.669 183 N HA -0.136 4.604 4.740 -0.000 0.000 0.266 183 N C -2.541 172.816 175.510 -0.255 0.000 1.024 183 N CA 0.417 53.380 53.050 -0.145 0.000 0.766 183 N CB -0.703 37.726 38.487 -0.097 0.000 0.898 183 N HN 0.397 nan 8.380 nan 0.000 0.548 184 P HA 0.219 nan 4.420 nan 0.000 0.272 184 P C -0.031 176.849 177.300 -0.699 0.000 1.230 184 P CA 0.342 62.951 63.100 -0.818 0.000 0.788 184 P CB 0.751 31.453 31.700 -1.662 0.000 0.949 185 D N -1.106 118.884 120.400 -0.684 0.000 2.779 185 D HA 0.229 4.869 4.640 -0.000 0.000 0.331 185 D C -1.186 174.946 176.300 -0.280 0.000 1.331 185 D CA -0.599 53.237 54.000 -0.273 0.000 0.866 185 D CB -0.196 40.565 40.800 -0.065 0.000 1.409 185 D HN 0.253 nan 8.370 nan 0.000 0.486 186 W N 0.146 121.520 121.300 0.123 0.000 3.067 186 W HA 0.344 5.004 4.660 -0.000 0.000 0.417 186 W C -0.050 176.494 176.519 0.042 0.000 1.029 186 W CA -0.392 57.030 57.345 0.129 0.000 1.992 186 W CB 0.598 30.152 29.460 0.157 0.000 1.122 186 W HN 0.044 nan 8.180 nan 0.000 0.681 187 E N 0.670 120.951 120.200 0.135 0.000 2.232 187 E HA 0.418 4.768 4.350 -0.000 0.000 0.264 187 E C -0.200 176.422 176.600 0.036 0.000 0.973 187 E CA -0.739 55.723 56.400 0.103 0.000 0.849 187 E CB 2.358 32.112 29.700 0.091 0.000 1.198 187 E HN -0.184 nan 8.360 nan 0.000 0.407 188 I N 0.251 120.827 120.570 0.010 0.000 2.433 188 I HA 0.268 4.438 4.170 -0.000 0.000 0.292 188 I C 1.039 177.119 176.117 -0.062 0.000 1.001 188 I CA -0.234 61.051 61.300 -0.024 0.000 1.119 188 I CB 0.897 38.889 38.000 -0.014 0.000 1.289 188 I HN 0.800 nan 8.210 nan 0.000 0.438 189 G N 5.088 113.871 108.800 -0.028 0.000 2.143 189 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.248 189 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.248 189 G C 0.911 175.843 174.900 0.054 0.000 0.991 189 G CA 0.498 45.612 45.100 0.024 0.000 0.689 189 G HN 0.781 nan 8.290 nan 0.000 0.522 190 E N 0.656 120.870 120.200 0.024 0.000 2.268 190 E HA -0.090 4.260 4.350 -0.000 0.000 0.195 190 E C 1.199 177.836 176.600 0.062 0.000 0.995 190 E CA 1.441 57.874 56.400 0.054 0.000 0.836 190 E CB -0.255 29.466 29.700 0.035 0.000 0.763 190 E HN 0.420 nan 8.360 nan 0.000 0.491 191 D N 1.026 121.454 120.400 0.047 0.000 2.277 191 D HA -0.056 4.584 4.640 -0.000 0.000 0.208 191 D C 1.848 178.201 176.300 0.088 0.000 0.962 191 D CA 1.421 55.449 54.000 0.047 0.000 0.865 191 D CB 0.544 41.357 40.800 0.021 0.000 0.939 191 D HN 0.337 nan 8.370 nan 0.000 0.510 192 V N -2.737 117.266 119.914 0.149 0.000 3.477 192 V HA 0.238 4.358 4.120 -0.000 0.000 0.297 192 V C 0.272 176.534 176.094 0.279 0.000 1.433 192 V CA -0.638 61.794 62.300 0.220 0.000 1.052 192 V CB -0.696 31.293 31.823 0.276 0.000 0.895 192 V HN -0.118 nan 8.190 nan 0.000 0.438 193 Y N 3.142 123.438 120.300 -0.008 0.000 2.307 193 Y HA 0.480 5.029 4.550 -0.000 0.000 0.324 193 Y C 1.256 177.016 175.900 -0.233 0.000 1.238 193 Y CA 0.006 57.924 58.100 -0.305 0.000 1.280 193 Y CB 1.001 39.270 38.460 -0.318 0.000 1.248 193 Y HN 0.546 nan 8.280 nan 0.000 0.508 194 T N 4.776 118.839 114.554 -0.820 0.000 2.181 194 T HA -0.130 4.220 4.350 -0.000 0.000 0.548 194 T C -1.881 172.662 174.700 -0.261 0.000 0.864 194 T CA 0.069 61.822 62.100 -0.578 0.000 3.091 194 T CB -0.991 67.422 68.868 -0.758 0.000 1.584 194 T HN 0.670 nan 8.240 nan 0.000 0.354 195 P HA -0.048 nan 4.420 nan 0.000 0.219 195 P C 1.759 179.019 177.300 -0.067 0.000 1.146 195 P CA 1.526 64.585 63.100 -0.068 0.000 0.808 195 P CB -0.421 31.263 31.700 -0.026 0.000 0.779 196 G N -0.901 107.846 108.800 -0.089 0.000 2.650 196 G HA2 0.072 4.032 3.960 -0.000 0.000 0.214 196 G HA3 0.072 4.032 3.960 -0.000 0.000 0.214 196 G C 0.658 175.517 174.900 -0.069 0.000 1.136 196 G CA 0.012 45.070 45.100 -0.070 0.000 0.789 196 G HN 0.259 nan 8.290 nan 0.000 0.536 197 I N 1.187 121.703 120.570 -0.089 0.000 2.389 197 I HA 0.264 4.434 4.170 -0.000 0.000 0.288 197 I C -0.295 175.801 176.117 -0.036 0.000 0.999 197 I CA -0.498 60.764 61.300 -0.064 0.000 1.129 197 I CB 2.154 40.100 38.000 -0.090 0.000 1.288 197 I HN -0.155 nan 8.210 nan 0.000 0.444 198 S N 3.319 119.011 115.700 -0.013 0.000 2.632 198 S HA 0.503 4.973 4.470 -0.000 0.000 0.267 198 S C 1.081 175.695 174.600 0.023 0.000 1.276 198 S CA 0.390 58.592 58.200 0.003 0.000 0.998 198 S CB 1.401 64.604 63.200 0.004 0.000 0.953 198 S HN 1.080 nan 8.310 nan 0.000 0.547 199 G N 1.313 110.136 108.800 0.038 0.000 2.184 199 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.264 199 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.264 199 G C -0.146 174.820 174.900 0.110 0.000 0.975 199 G CA 0.540 45.676 45.100 0.061 0.000 0.642 199 G HN 0.802 nan 8.290 nan 0.000 0.536 200 D N -0.094 120.385 120.400 0.131 0.000 2.588 200 D HA 0.817 5.457 4.640 -0.000 0.000 0.268 200 D C 0.512 176.920 176.300 0.179 0.000 1.176 200 D CA 0.128 54.266 54.000 0.231 0.000 1.080 200 D CB 1.100 42.041 40.800 0.235 0.000 1.186 200 D HN 1.083 nan 8.370 nan 0.000 0.619 201 S N -2.234 113.487 115.700 0.035 0.000 2.655 201 S HA 0.249 4.719 4.470 -0.000 0.000 0.266 201 S C 0.182 174.318 174.600 -0.774 0.000 1.149 201 S CA -0.765 57.328 58.200 -0.178 0.000 0.818 201 S CB 0.630 63.788 63.200 -0.068 0.000 1.130 201 S HN 0.251 nan 8.310 nan 0.000 0.476 202 L N 0.642 121.390 121.223 -0.792 0.000 2.072 202 L HA 0.424 4.764 4.340 -0.000 0.000 0.205 202 L C 1.009 177.508 176.870 -0.619 0.000 1.079 202 L CA 1.690 55.998 54.840 -0.886 0.000 0.752 202 L CB -0.655 41.081 42.059 -0.539 0.000 0.906 202 L HN 0.707 nan 8.230 nan 0.000 0.436 203 R N -2.356 117.942 120.500 -0.337 0.000 2.739 203 R HA 0.455 4.795 4.340 -0.000 0.000 0.271 203 R C -1.144 175.236 176.300 0.134 0.000 1.010 203 R CA -0.497 55.579 56.100 -0.040 0.000 0.897 203 R CB 1.964 32.278 30.300 0.024 0.000 1.236 203 R HN -0.114 nan 8.270 nan 0.000 0.466 204 S N 1.168 117.023 115.700 0.259 0.000 2.502 204 S HA 0.337 4.807 4.470 -0.000 0.000 0.304 204 S C 0.615 175.268 174.600 0.088 0.000 1.097 204 S CA -0.621 57.690 58.200 0.185 0.000 1.045 204 S CB 1.241 64.519 63.200 0.130 0.000 1.019 204 S HN 0.651 nan 8.310 nan 0.000 0.481 205 M N 2.911 122.566 119.600 0.093 0.000 2.334 205 M HA 0.006 4.486 4.480 -0.000 0.000 0.266 205 M C 2.178 178.355 176.300 -0.206 0.000 1.082 205 M CA 0.910 56.242 55.300 0.053 0.000 1.141 205 M CB -0.305 32.457 32.600 0.271 0.000 1.380 205 M HN 0.794 nan 8.290 nan 0.000 0.440 206 S N -0.813 114.640 115.700 -0.411 0.000 2.436 206 S HA -0.065 4.405 4.470 -0.000 0.000 0.228 206 S C 0.598 174.817 174.600 -0.636 0.000 1.014 206 S CA 0.851 58.361 58.200 -1.150 0.000 0.950 206 S CB -0.026 62.517 63.200 -1.095 0.000 0.784 206 S HN 0.396 nan 8.310 nan 0.000 0.504 207 D N 0.977 121.186 120.400 -0.319 0.000 2.586 207 D HA 0.391 5.031 4.640 -0.000 0.000 0.254 207 D C -2.506 173.725 176.300 -0.116 0.000 1.248 207 D CA -2.007 51.868 54.000 -0.209 0.000 0.843 207 D CB 1.342 42.024 40.800 -0.195 0.000 1.332 207 D HN -0.076 nan 8.370 nan 0.000 0.523 208 P HA -0.103 nan 4.420 nan 0.000 0.217 208 P C 1.224 178.547 177.300 0.039 0.000 1.148 208 P CA 1.116 64.236 63.100 0.034 0.000 0.828 208 P CB 0.251 31.988 31.700 0.062 0.000 0.783 209 A N 0.455 123.287 122.820 0.020 0.000 2.121 209 A HA -0.190 4.130 4.320 -0.000 0.000 0.218 209 A C 2.204 179.750 177.584 -0.063 0.000 1.154 209 A CA 1.506 53.555 52.037 0.021 0.000 0.679 209 A CB -1.182 17.847 19.000 0.048 0.000 0.795 209 A HN 0.286 nan 8.150 nan 0.000 0.458 210 K N -1.324 118.964 120.400 -0.187 0.000 2.209 210 K HA -0.170 4.150 4.320 -0.000 0.000 0.204 210 K C 0.501 176.810 176.600 -0.486 0.000 1.048 210 K CA 1.604 57.660 56.287 -0.385 0.000 0.940 210 K CB -0.325 31.847 32.500 -0.547 0.000 0.729 210 K HN 0.484 nan 8.250 nan 0.000 0.451 211 Y N -0.164 120.142 120.300 0.009 0.000 2.607 211 Y HA 0.330 4.880 4.550 -0.000 0.000 0.266 211 Y C 1.085 176.994 175.900 0.015 0.000 1.178 211 Y CA -0.225 57.880 58.100 0.009 0.000 1.226 211 Y CB 0.977 39.434 38.460 -0.006 0.000 1.144 211 Y HN 0.334 nan 8.280 nan 0.000 0.528 212 G N -0.144 108.717 108.800 0.101 0.000 2.143 212 G HA2 -0.242 3.717 3.960 -0.000 0.000 0.249 212 G HA3 -0.242 3.717 3.960 -0.000 0.000 0.249 212 G C -0.285 174.673 174.900 0.096 0.000 0.981 212 G CA 0.016 45.168 45.100 0.087 0.000 0.665 212 G HN 0.263 nan 8.290 nan 0.000 0.528 213 D N 1.262 121.730 120.400 0.114 0.000 2.253 213 D HA 0.483 5.123 4.640 -0.000 0.000 0.249 213 D C -1.884 174.495 176.300 0.132 0.000 1.049 213 D CA -1.257 52.815 54.000 0.121 0.000 0.929 213 D CB 1.454 42.334 40.800 0.133 0.000 1.176 213 D HN 0.148 nan 8.370 nan 0.000 0.437 214 P HA 0.084 nan 4.420 nan 0.000 0.271 214 P C -0.188 177.236 177.300 0.207 0.000 1.218 214 P CA -0.130 63.079 63.100 0.182 0.000 0.780 214 P CB 0.767 32.579 31.700 0.187 0.000 0.901 215 D N -0.781 119.786 120.400 0.280 0.000 2.540 215 D HA 0.098 4.738 4.640 -0.000 0.000 0.229 215 D C 0.019 176.620 176.300 0.502 0.000 1.250 215 D CA 0.091 54.297 54.000 0.343 0.000 0.817 215 D CB -0.264 40.755 40.800 0.366 0.000 1.060 215 D HN 0.412 nan 8.370 nan 0.000 0.508 216 H N -0.716 118.508 119.070 0.257 0.000 3.085 216 H HA 0.075 4.630 4.556 -0.000 0.000 0.356 216 H C -0.840 174.597 175.328 0.181 0.000 1.178 216 H CA -0.548 55.596 56.048 0.161 0.000 1.214 216 H CB 1.254 30.916 29.762 -0.166 0.000 1.881 216 H HN -0.181 nan 8.280 nan 0.000 0.538 217 Y N 3.165 123.327 120.300 -0.230 0.000 2.274 217 Y HA -0.229 4.321 4.550 -0.000 0.000 0.290 217 Y C 2.442 178.417 175.900 0.125 0.000 1.145 217 Y CA 2.419 60.532 58.100 0.022 0.000 1.203 217 Y CB 0.097 38.550 38.460 -0.011 0.000 0.984 217 Y HN 0.577 nan 8.280 nan 0.000 0.533 218 S N -0.872 115.036 115.700 0.347 0.000 2.507 218 S HA -0.101 4.369 4.470 -0.000 0.000 0.235 218 S C 1.377 176.009 174.600 0.053 0.000 0.988 218 S CA 0.827 59.118 58.200 0.153 0.000 0.944 218 S CB -0.363 62.929 63.200 0.154 0.000 0.762 218 S HN 0.498 nan 8.310 nan 0.000 0.526 219 K N 1.465 121.922 120.400 0.095 0.000 2.397 219 K HA 0.151 4.471 4.320 -0.000 0.000 0.202 219 K C 0.444 177.083 176.600 0.064 0.000 1.022 219 K CA -0.360 55.971 56.287 0.074 0.000 1.141 219 K CB 0.288 32.861 32.500 0.121 0.000 0.857 219 K HN 0.569 nan 8.250 nan 0.000 0.514 220 R N 0.503 120.994 120.500 -0.015 0.000 2.643 220 R HA 0.004 4.343 4.340 -0.000 0.000 0.270 220 R C -0.585 175.728 176.300 0.022 0.000 1.061 220 R CA -0.397 55.695 56.100 -0.012 0.000 1.107 220 R CB 0.133 30.305 30.300 -0.212 0.000 0.999 220 R HN -0.068 nan 8.270 nan 0.000 0.460 221 Y N 2.460 122.746 120.300 -0.022 0.000 2.402 221 Y HA 0.051 4.600 4.550 -0.000 0.000 0.333 221 Y C 0.752 176.626 175.900 -0.042 0.000 1.076 221 Y CA 0.413 58.506 58.100 -0.012 0.000 1.299 221 Y CB 1.165 39.641 38.460 0.027 0.000 1.197 221 Y HN 0.849 nan 8.280 nan 0.000 0.517 222 T N 1.399 115.559 114.554 -0.657 0.000 3.054 222 T HA 0.379 4.729 4.350 -0.000 0.000 0.255 222 T C 0.891 175.206 174.700 -0.642 0.000 1.035 222 T CA 0.152 61.942 62.100 -0.517 0.000 0.941 222 T CB -0.216 68.472 68.868 -0.299 0.000 1.026 222 T HN 0.707 nan 8.240 nan 0.000 0.533 223 G N 1.643 109.715 108.800 -1.215 0.000 2.531 223 G HA2 0.400 4.360 3.960 -0.000 0.000 0.253 223 G HA3 0.400 4.360 3.960 -0.000 0.000 0.253 223 G C 0.997 175.780 174.900 -0.195 0.000 1.439 223 G CA 0.331 45.087 45.100 -0.573 0.000 1.056 223 G HN 0.360 nan 8.290 nan 0.000 0.555 224 T N -2.719 111.877 114.554 0.071 0.000 2.990 224 T HA 0.218 4.568 4.350 -0.000 0.000 0.250 224 T C 0.988 175.811 174.700 0.205 0.000 1.041 224 T CA 0.036 62.209 62.100 0.121 0.000 1.010 224 T CB -0.015 68.894 68.868 0.067 0.000 1.003 224 T HN 0.448 nan 8.240 nan 0.000 0.499 225 Q N 1.631 121.607 119.800 0.295 0.000 2.540 225 Q HA 0.130 4.470 4.340 -0.000 0.000 0.256 225 Q C 0.001 176.103 176.000 0.169 0.000 1.084 225 Q CA 0.411 56.322 55.803 0.179 0.000 0.956 225 Q CB 0.037 28.830 28.738 0.093 0.000 1.303 225 Q HN 0.387 nan 8.270 nan 0.000 0.509 226 D N 0.945 121.413 120.400 0.112 0.000 2.686 226 D HA -0.247 4.393 4.640 -0.000 0.000 0.235 226 D C -1.067 175.330 176.300 0.163 0.000 1.160 226 D CA 1.169 55.255 54.000 0.144 0.000 0.645 226 D CB -1.702 39.176 40.800 0.129 0.000 1.039 226 D HN 0.844 nan 8.370 nan 0.000 0.423 227 N N -0.859 117.923 118.700 0.136 0.000 2.714 227 N HA -0.172 4.568 4.740 -0.000 0.000 0.252 227 N C 0.842 176.429 175.510 0.128 0.000 1.014 227 N CA 1.341 54.462 53.050 0.118 0.000 0.735 227 N CB -1.157 37.399 38.487 0.115 0.000 0.924 227 N HN 0.891 nan 8.380 nan 0.000 0.540 228 G N -1.672 107.228 108.800 0.166 0.000 2.149 228 G HA2 0.094 4.053 3.960 -0.000 0.000 0.235 228 G HA3 0.094 4.053 3.960 -0.000 0.000 0.235 228 G C 0.818 175.872 174.900 0.257 0.000 1.018 228 G CA 0.513 45.715 45.100 0.170 0.000 0.728 228 G HN 1.581 nan 8.290 nan 0.000 0.508 229 G N -2.265 106.725 108.800 0.316 0.000 2.171 229 G HA2 -0.017 3.943 3.960 -0.000 0.000 0.238 229 G HA3 -0.017 3.943 3.960 -0.000 0.000 0.238 229 G C 1.762 176.775 174.900 0.188 0.000 1.039 229 G CA 1.489 46.763 45.100 0.290 0.000 0.759 229 G HN 2.179 nan 8.290 nan 0.000 0.501 230 V N -3.186 116.804 119.914 0.127 0.000 2.490 230 V HA -0.121 3.998 4.120 -0.000 0.000 0.250 230 V C 2.023 178.090 176.094 -0.045 0.000 1.061 230 V CA 2.665 64.988 62.300 0.038 0.000 1.064 230 V CB -0.670 31.134 31.823 -0.032 0.000 0.670 230 V HN 0.527 nan 8.190 nan 0.000 0.461 231 H N -0.601 118.558 119.070 0.147 0.000 2.551 231 H HA 0.385 4.941 4.556 -0.000 0.000 0.266 231 H C 1.951 177.345 175.328 0.110 0.000 0.964 231 H CA 1.224 57.351 56.048 0.133 0.000 1.180 231 H CB 0.150 29.966 29.762 0.089 0.000 1.408 231 H HN 0.431 nan 8.280 nan 0.000 0.563 232 I N -0.072 120.616 120.570 0.195 0.000 2.512 232 I HA -0.123 4.047 4.170 -0.000 0.000 0.247 232 I C 1.401 177.630 176.117 0.187 0.000 1.094 232 I CA 0.485 61.873 61.300 0.146 0.000 1.427 232 I CB 0.039 38.074 38.000 0.057 0.000 1.149 232 I HN 0.156 nan 8.210 nan 0.000 0.438 233 N N 0.870 119.709 118.700 0.230 0.000 2.550 233 N HA -0.086 4.654 4.740 -0.000 0.000 0.186 233 N C 1.882 177.609 175.510 0.361 0.000 1.110 233 N CA 1.165 54.401 53.050 0.309 0.000 0.912 233 N CB -0.188 38.493 38.487 0.322 0.000 0.968 233 N HN 0.348 nan 8.380 nan 0.000 0.448 234 S N -0.796 115.059 115.700 0.258 0.000 2.442 234 S HA -0.048 4.422 4.470 -0.000 0.000 0.236 234 S C 2.103 176.783 174.600 0.133 0.000 1.007 234 S CA 0.943 59.256 58.200 0.188 0.000 0.965 234 S CB -0.742 62.556 63.200 0.163 0.000 0.773 234 S HN 0.302 nan 8.310 nan 0.000 0.504 235 G N 2.148 111.040 108.800 0.153 0.000 2.450 235 G HA2 -0.105 3.854 3.960 -0.000 0.000 0.220 235 G HA3 -0.105 3.854 3.960 -0.000 0.000 0.220 235 G C 1.322 176.276 174.900 0.090 0.000 1.130 235 G CA 0.972 46.142 45.100 0.116 0.000 0.760 235 G HN 0.602 nan 8.290 nan 0.000 0.557 236 I N 0.652 121.301 120.570 0.131 0.000 2.315 236 I HA -0.118 4.051 4.170 -0.000 0.000 0.248 236 I C 2.351 178.431 176.117 -0.062 0.000 1.117 236 I CA 0.562 61.921 61.300 0.099 0.000 1.404 236 I CB -0.096 38.065 38.000 0.269 0.000 1.071 236 I HN 0.079 nan 8.210 nan 0.000 0.419 237 I N 0.538 121.019 120.570 -0.148 0.000 2.406 237 I HA -0.154 4.016 4.170 -0.000 0.000 0.249 237 I C 2.101 178.131 176.117 -0.145 0.000 1.122 237 I CA 1.183 62.360 61.300 -0.204 0.000 1.431 237 I CB -1.512 36.361 38.000 -0.210 0.000 1.087 237 I HN 0.262 nan 8.210 nan 0.000 0.424 238 N N 1.480 120.136 118.700 -0.074 0.000 2.120 238 N HA -0.216 4.524 4.740 -0.000 0.000 0.188 238 N C 1.835 177.306 175.510 -0.066 0.000 1.024 238 N CA 1.192 54.213 53.050 -0.048 0.000 0.852 238 N CB -0.235 38.266 38.487 0.023 0.000 1.003 238 N HN 0.262 nan 8.380 nan 0.000 0.424 239 K N 1.106 121.455 120.400 -0.085 0.000 2.057 239 K HA 0.094 4.414 4.320 -0.000 0.000 0.206 239 K C 1.778 178.283 176.600 -0.159 0.000 1.050 239 K CA 1.201 57.409 56.287 -0.132 0.000 0.935 239 K CB -0.484 31.922 32.500 -0.158 0.000 0.715 239 K HN 0.091 nan 8.250 nan 0.000 0.439 240 A N 0.645 123.331 122.820 -0.223 0.000 1.908 240 A HA -0.101 4.218 4.320 -0.000 0.000 0.218 240 A C 2.387 179.791 177.584 -0.300 0.000 1.181 240 A CA 2.129 53.954 52.037 -0.353 0.000 0.627 240 A CB -1.120 17.471 19.000 -0.682 0.000 0.818 240 A HN 0.443 nan 8.150 nan 0.000 0.445 241 A N -1.758 120.905 122.820 -0.261 0.000 1.969 241 A HA -0.052 4.267 4.320 -0.000 0.000 0.218 241 A C 2.115 179.550 177.584 -0.247 0.000 1.169 241 A CA 1.548 53.418 52.037 -0.278 0.000 0.635 241 A CB -0.735 18.009 19.000 -0.427 0.000 0.810 241 A HN 0.780 nan 8.150 nan 0.000 0.445 242 Y N 0.505 120.583 120.300 -0.369 0.000 2.200 242 Y HA -0.121 4.429 4.550 -0.000 0.000 0.290 242 Y C 1.838 177.419 175.900 -0.532 0.000 1.137 242 Y CA 1.775 59.485 58.100 -0.650 0.000 1.163 242 Y CB -0.243 37.859 38.460 -0.596 0.000 0.988 242 Y HN 0.204 nan 8.280 nan 0.000 0.518 243 L N -0.328 120.680 121.223 -0.360 0.000 2.093 243 L HA -0.206 4.134 4.340 -0.000 0.000 0.208 243 L C 2.417 179.087 176.870 -0.333 0.000 1.085 243 L CA 1.281 55.908 54.840 -0.354 0.000 0.755 243 L CB -0.520 41.435 42.059 -0.173 0.000 0.904 243 L HN 0.276 nan 8.230 nan 0.000 0.435 244 I N -0.992 119.424 120.570 -0.256 0.000 2.208 244 I HA -0.329 3.841 4.170 -0.000 0.000 0.245 244 I C 2.827 178.818 176.117 -0.209 0.000 1.097 244 I CA 1.475 62.678 61.300 -0.162 0.000 1.363 244 I CB -0.255 37.717 38.000 -0.047 0.000 1.051 244 I HN 0.221 nan 8.210 nan 0.000 0.413 245 S N -0.114 115.403 115.700 -0.305 0.000 2.345 245 S HA -0.150 4.320 4.470 -0.000 0.000 0.219 245 S C 1.943 176.313 174.600 -0.384 0.000 1.031 245 S CA 1.189 59.214 58.200 -0.292 0.000 0.984 245 S CB 0.045 63.086 63.200 -0.264 0.000 0.874 245 S HN 0.360 nan 8.310 nan 0.000 0.451 246 Q N 0.163 119.560 119.800 -0.672 0.000 2.391 246 Q HA 0.325 4.665 4.340 -0.000 0.000 0.211 246 Q C 1.222 176.940 176.000 -0.471 0.000 0.908 246 Q CA 0.648 56.053 55.803 -0.664 0.000 0.920 246 Q CB 0.021 28.061 28.738 -1.164 0.000 1.056 246 Q HN 0.623 nan 8.270 nan 0.000 0.523 247 G N -0.065 108.483 108.800 -0.421 0.000 2.829 247 G HA2 0.165 4.125 3.960 -0.000 0.000 0.628 247 G HA3 0.165 4.125 3.960 -0.000 0.000 0.628 247 G C 0.031 174.815 174.900 -0.194 0.000 1.412 247 G CA -0.037 44.917 45.100 -0.243 0.000 0.864 247 G HN 0.737 nan 8.290 nan 0.000 0.544 248 G N -2.180 106.563 108.800 -0.094 0.000 2.361 248 G HA2 0.624 4.584 3.960 -0.000 0.000 0.305 248 G HA3 0.624 4.584 3.960 -0.000 0.000 0.305 248 G C -0.740 174.164 174.900 0.006 0.000 1.367 248 G CA 0.526 45.606 45.100 -0.034 0.000 0.951 248 G HN 1.728 nan 8.290 nan 0.000 0.615 249 T N 0.393 114.967 114.554 0.033 0.000 2.792 249 T HA 0.638 4.987 4.350 -0.000 0.000 0.280 249 T C -1.066 173.699 174.700 0.109 0.000 0.990 249 T CA -0.219 61.915 62.100 0.056 0.000 0.960 249 T CB 1.265 70.148 68.868 0.024 0.000 0.939 249 T HN 0.822 nan 8.240 nan 0.000 0.439 250 H N 1.797 120.875 119.070 0.013 0.000 2.840 250 H HA 0.343 4.898 4.556 -0.000 0.000 0.340 250 H C -0.808 174.588 175.328 0.113 0.000 1.004 250 H CA -1.005 55.046 56.048 0.005 0.000 1.288 250 H CB 0.229 30.033 29.762 0.071 0.000 1.607 250 H HN 0.693 nan 8.280 nan 0.000 0.522 251 Y N 3.014 123.139 120.300 -0.291 0.000 3.491 251 Y HA -0.250 4.300 4.550 -0.000 0.000 0.215 251 Y C 1.628 177.481 175.900 -0.078 0.000 1.219 251 Y CA 1.722 59.694 58.100 -0.214 0.000 1.485 251 Y CB -1.490 36.814 38.460 -0.260 0.000 1.450 251 Y HN 1.114 nan 8.280 nan 0.000 0.603 252 G N -1.958 106.862 108.800 0.034 0.000 2.162 252 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.260 252 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.260 252 G C -0.145 174.790 174.900 0.058 0.000 0.976 252 G CA -0.004 45.120 45.100 0.040 0.000 0.655 252 G HN 0.650 nan 8.290 nan 0.000 0.533 253 V N 1.121 121.088 119.914 0.088 0.000 2.398 253 V HA 0.671 4.790 4.120 -0.000 0.000 0.286 253 V C 0.454 176.593 176.094 0.075 0.000 1.026 253 V CA -0.330 62.022 62.300 0.086 0.000 0.868 253 V CB 1.801 33.693 31.823 0.116 0.000 0.982 253 V HN 0.288 nan 8.190 nan 0.000 0.443 254 S N 3.555 119.283 115.700 0.046 0.000 2.508 254 S HA 0.699 5.169 4.470 -0.000 0.000 0.284 254 S C -0.406 174.203 174.600 0.015 0.000 1.192 254 S CA -0.496 57.720 58.200 0.026 0.000 1.070 254 S CB 1.600 64.807 63.200 0.013 0.000 1.004 254 S HN 0.489 nan 8.310 nan 0.000 0.493 255 V N 3.591 123.502 119.914 -0.004 0.000 2.531 255 V HA 0.363 4.482 4.120 -0.000 0.000 0.301 255 V C -0.330 175.730 176.094 -0.056 0.000 1.034 255 V CA -0.838 61.445 62.300 -0.028 0.000 0.865 255 V CB 1.837 33.634 31.823 -0.044 0.000 0.995 255 V HN 0.647 nan 8.190 nan 0.000 0.424 256 V N 4.154 124.036 119.914 -0.054 0.000 2.455 256 V HA 0.453 4.572 4.120 -0.000 0.000 0.273 256 V C 1.168 177.204 176.094 -0.098 0.000 1.045 256 V CA 0.095 62.354 62.300 -0.069 0.000 0.976 256 V CB 1.197 32.989 31.823 -0.052 0.000 0.993 256 V HN 1.008 nan 8.190 nan 0.000 0.475 257 G N 4.070 112.793 108.800 -0.128 0.000 2.483 257 G HA2 0.409 4.368 3.960 -0.000 0.000 0.248 257 G HA3 0.409 4.368 3.960 -0.000 0.000 0.248 257 G C 0.559 175.380 174.900 -0.131 0.000 1.248 257 G CA -0.274 44.727 45.100 -0.164 0.000 0.838 257 G HN 0.974 nan 8.290 nan 0.000 0.566 258 I N -0.878 119.612 120.570 -0.133 0.000 4.154 258 I HA 0.569 4.739 4.170 -0.000 0.000 0.334 258 I C 0.823 176.874 176.117 -0.110 0.000 1.371 258 I CA 0.044 61.269 61.300 -0.124 0.000 1.110 258 I CB 0.013 37.927 38.000 -0.144 0.000 1.085 258 I HN 0.969 nan 8.210 nan 0.000 0.398 259 G N 1.818 110.551 108.800 -0.112 0.000 2.603 259 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.686 259 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.686 259 G C 0.006 174.870 174.900 -0.060 0.000 1.286 259 G CA -0.283 44.764 45.100 -0.088 0.000 0.871 259 G HN 0.226 nan 8.290 nan 0.000 0.568 260 R N -0.393 120.071 120.500 -0.061 0.000 2.075 260 R HA 0.026 4.366 4.340 -0.000 0.000 0.226 260 R C 2.021 178.325 176.300 0.008 0.000 1.114 260 R CA 1.399 57.471 56.100 -0.048 0.000 0.972 260 R CB -0.228 29.958 30.300 -0.189 0.000 0.869 260 R HN 0.571 nan 8.270 nan 0.000 0.437 261 D N 1.013 121.420 120.400 0.011 0.000 2.106 261 D HA -0.161 4.479 4.640 -0.000 0.000 0.191 261 D C 1.673 178.039 176.300 0.109 0.000 0.997 261 D CA 1.487 55.522 54.000 0.058 0.000 0.834 261 D CB -0.010 40.811 40.800 0.036 0.000 0.956 261 D HN 0.141 nan 8.370 nan 0.000 0.448 262 K N -0.127 120.325 120.400 0.086 0.000 2.148 262 K HA -0.076 4.244 4.320 -0.000 0.000 0.204 262 K C 2.033 178.749 176.600 0.193 0.000 1.050 262 K CA 0.186 56.558 56.287 0.142 0.000 0.942 262 K CB -0.145 32.340 32.500 -0.025 0.000 0.724 262 K HN 0.035 nan 8.250 nan 0.000 0.446 263 L N 1.035 122.335 121.223 0.128 0.000 1.990 263 L HA -0.134 4.206 4.340 -0.000 0.000 0.213 263 L C 2.120 179.143 176.870 0.254 0.000 1.072 263 L CA 2.248 57.187 54.840 0.164 0.000 0.755 263 L CB -1.080 41.003 42.059 0.040 0.000 0.889 263 L HN 0.189 nan 8.230 nan 0.000 0.432 264 G N -0.911 108.022 108.800 0.221 0.000 2.418 264 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.217 264 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.217 264 G C 1.680 176.936 174.900 0.593 0.000 1.158 264 G CA 0.953 46.291 45.100 0.396 0.000 0.771 264 G HN 0.454 nan 8.290 nan 0.000 0.545 265 K N -0.175 120.498 120.400 0.456 0.000 2.097 265 K HA 0.095 4.415 4.320 -0.000 0.000 0.205 265 K C 2.438 179.282 176.600 0.407 0.000 1.050 265 K CA 0.739 57.284 56.287 0.431 0.000 0.938 265 K CB -0.191 32.497 32.500 0.313 0.000 0.718 265 K HN 0.326 nan 8.250 nan 0.000 0.442 266 I N -0.000 120.806 120.570 0.393 0.000 2.142 266 I HA -0.263 3.907 4.170 -0.000 0.000 0.240 266 I C 1.954 178.235 176.117 0.275 0.000 1.078 266 I CA 1.399 62.883 61.300 0.307 0.000 1.343 266 I CB -0.213 37.966 38.000 0.299 0.000 1.046 266 I HN 0.029 nan 8.210 nan 0.000 0.405 267 F N -0.366 119.746 119.950 0.269 0.000 2.259 267 F HA -0.216 4.311 4.527 -0.000 0.000 0.298 267 F C 2.419 178.442 175.800 0.372 0.000 1.088 267 F CA 1.331 59.497 58.000 0.277 0.000 1.358 267 F CB -0.622 38.489 39.000 0.186 0.000 1.040 267 F HN 0.031 nan 8.300 nan 0.000 0.505 268 Y N 0.666 121.265 120.300 0.499 0.000 2.242 268 Y HA -0.196 4.354 4.550 -0.000 0.000 0.291 268 Y C 2.679 178.630 175.900 0.086 0.000 1.137 268 Y CA 1.686 59.899 58.100 0.188 0.000 1.181 268 Y CB -0.342 38.059 38.460 -0.098 0.000 0.989 268 Y HN -0.077 nan 8.280 nan 0.000 0.527 269 R N 0.143 120.758 120.500 0.193 0.000 2.066 269 R HA -0.128 4.212 4.340 -0.000 0.000 0.232 269 R C 2.390 178.691 176.300 0.003 0.000 1.131 269 R CA 1.354 57.493 56.100 0.066 0.000 0.955 269 R CB -0.581 29.808 30.300 0.149 0.000 0.851 269 R HN 0.391 nan 8.270 nan 0.000 0.432 270 A N 0.968 123.830 122.820 0.069 0.000 1.902 270 A HA -0.170 4.150 4.320 -0.000 0.000 0.217 270 A C 2.039 179.624 177.584 0.001 0.000 1.181 270 A CA 1.385 53.467 52.037 0.074 0.000 0.623 270 A CB -0.637 18.305 19.000 -0.097 0.000 0.818 270 A HN 0.403 nan 8.150 nan 0.000 0.443 271 L N 0.302 121.502 121.223 -0.038 0.000 2.093 271 L HA -0.091 4.248 4.340 -0.000 0.000 0.208 271 L C 2.485 179.234 176.870 -0.201 0.000 1.085 271 L CA 2.808 57.599 54.840 -0.082 0.000 0.755 271 L CB -0.601 41.408 42.059 -0.083 0.000 0.904 271 L HN 0.532 nan 8.230 nan 0.000 0.435 272 T N -4.863 109.483 114.554 -0.348 0.000 3.044 272 T HA 0.070 4.419 4.350 -0.000 0.000 0.250 272 T C 1.473 176.000 174.700 -0.288 0.000 1.081 272 T CA 0.251 62.133 62.100 -0.364 0.000 1.040 272 T CB 0.122 68.657 68.868 -0.554 0.000 0.962 272 T HN 0.382 nan 8.240 nan 0.000 0.506 273 Q N -1.014 118.587 119.800 -0.332 0.000 2.288 273 Q HA 0.248 4.588 4.340 -0.000 0.000 0.256 273 Q C 0.386 176.031 176.000 -0.592 0.000 0.835 273 Q CA 0.360 55.857 55.803 -0.510 0.000 0.958 273 Q CB 0.663 28.917 28.738 -0.807 0.000 1.125 273 Q HN 0.626 nan 8.270 nan 0.000 0.513 274 Y N -0.320 119.931 120.300 -0.082 0.000 2.425 274 Y HA 0.311 4.861 4.550 -0.000 0.000 0.261 274 Y C 0.778 176.639 175.900 -0.066 0.000 1.084 274 Y CA -0.293 57.764 58.100 -0.071 0.000 1.248 274 Y CB 0.997 39.408 38.460 -0.081 0.000 1.270 274 Y HN -0.124 nan 8.280 nan 0.000 0.524 275 L N 1.257 122.514 121.223 0.056 0.000 2.395 275 L HA 0.387 4.727 4.340 -0.000 0.000 0.269 275 L C 0.684 177.557 176.870 0.005 0.000 1.133 275 L CA -0.187 54.669 54.840 0.027 0.000 0.812 275 L CB 1.058 43.127 42.059 0.017 0.000 1.125 275 L HN 0.145 nan 8.230 nan 0.000 0.452 276 T N -1.695 112.864 114.554 0.008 0.000 2.858 276 T HA 0.432 4.782 4.350 -0.000 0.000 0.285 276 T C -2.295 172.406 174.700 0.000 0.000 1.052 276 T CA -1.798 60.303 62.100 0.000 0.000 1.009 276 T CB 1.840 70.711 68.868 0.004 0.000 1.241 276 T HN 0.208 nan 8.240 nan 0.000 0.542 277 P HA 0.022 nan 4.420 nan 0.000 0.220 277 P C 1.103 178.405 177.300 0.003 0.000 1.148 277 P CA 1.185 64.284 63.100 -0.003 0.000 0.803 277 P CB -0.086 31.615 31.700 0.001 0.000 0.782 278 T N -5.720 108.839 114.554 0.008 0.000 3.215 278 T HA 0.271 4.621 4.350 -0.000 0.000 0.271 278 T C 0.484 175.196 174.700 0.020 0.000 1.012 278 T CA -0.400 61.708 62.100 0.013 0.000 0.899 278 T CB -0.703 68.170 68.868 0.009 0.000 1.089 278 T HN -0.214 nan 8.240 nan 0.000 0.552 279 S N 3.867 119.583 115.700 0.026 0.000 2.558 279 S HA 0.282 4.751 4.470 -0.000 0.000 0.288 279 S C 0.626 175.268 174.600 0.071 0.000 1.318 279 S CA -0.456 57.767 58.200 0.038 0.000 1.056 279 S CB 0.143 63.368 63.200 0.042 0.000 0.853 279 S HN 0.878 nan 8.310 nan 0.000 0.505 280 N N 0.902 119.645 118.700 0.072 0.000 2.725 280 N HA 0.411 5.151 4.740 -0.000 0.000 0.312 280 N C 0.305 175.963 175.510 0.246 0.000 1.295 280 N CA -0.892 52.228 53.050 0.117 0.000 0.914 280 N CB -0.256 38.253 38.487 0.036 0.000 1.177 280 N HN 0.286 nan 8.380 nan 0.000 0.601 281 F N -0.523 119.440 119.950 0.022 0.000 2.171 281 F HA -0.032 4.495 4.527 -0.000 0.000 0.300 281 F C 2.682 178.412 175.800 -0.115 0.000 1.090 281 F CA 0.829 58.830 58.000 0.000 0.000 1.293 281 F CB -1.187 37.823 39.000 0.016 0.000 1.013 281 F HN 0.578 nan 8.300 nan 0.000 0.486 282 S N -0.372 115.356 115.700 0.046 0.000 2.383 282 S HA -0.230 4.240 4.470 -0.000 0.000 0.229 282 S C 1.938 176.465 174.600 -0.122 0.000 1.030 282 S CA 1.482 59.627 58.200 -0.091 0.000 1.002 282 S CB -0.202 62.944 63.200 -0.089 0.000 0.829 282 S HN 0.505 nan 8.310 nan 0.000 0.467 283 Q N -0.090 119.672 119.800 -0.064 0.000 2.230 283 Q HA 0.015 4.355 4.340 -0.000 0.000 0.202 283 Q C 2.120 178.048 176.000 -0.120 0.000 0.963 283 Q CA 1.075 56.829 55.803 -0.082 0.000 0.866 283 Q CB -0.233 28.486 28.738 -0.032 0.000 0.931 283 Q HN 0.484 nan 8.270 nan 0.000 0.452 284 L N 0.966 122.131 121.223 -0.096 0.000 2.093 284 L HA -0.155 4.184 4.340 -0.000 0.000 0.208 284 L C 2.330 178.957 176.870 -0.406 0.000 1.085 284 L CA 1.721 56.474 54.840 -0.145 0.000 0.755 284 L CB -0.356 41.697 42.059 -0.009 0.000 0.904 284 L HN 0.046 nan 8.230 nan 0.000 0.435 285 R N -0.334 119.776 120.500 -0.650 0.000 2.073 285 R HA -0.172 4.167 4.340 -0.000 0.000 0.234 285 R C 2.158 178.101 176.300 -0.595 0.000 1.134 285 R CA 1.539 56.965 56.100 -1.123 0.000 0.952 285 R CB -0.494 29.183 30.300 -1.039 0.000 0.850 285 R HN 0.490 nan 8.270 nan 0.000 0.433 286 A N 0.769 123.360 122.820 -0.382 0.000 1.940 286 A HA -0.134 4.186 4.320 -0.000 0.000 0.219 286 A C 2.370 179.767 177.584 -0.311 0.000 1.176 286 A CA 1.817 53.682 52.037 -0.287 0.000 0.631 286 A CB -0.766 18.105 19.000 -0.215 0.000 0.814 286 A HN 0.584 nan 8.150 nan 0.000 0.446 287 A N -0.332 122.313 122.820 -0.291 0.000 1.898 287 A HA 0.206 4.526 4.320 -0.000 0.000 0.216 287 A C 2.482 179.902 177.584 -0.273 0.000 1.181 287 A CA 1.974 53.843 52.037 -0.281 0.000 0.620 287 A CB -0.912 18.018 19.000 -0.116 0.000 0.819 287 A HN 1.033 nan 8.150 nan 0.000 0.442 288 A N -0.663 121.978 122.820 -0.298 0.000 1.929 288 A HA 0.085 4.405 4.320 -0.000 0.000 0.216 288 A C 2.205 179.699 177.584 -0.151 0.000 1.176 288 A CA 1.570 53.449 52.037 -0.262 0.000 0.628 288 A CB -0.775 18.062 19.000 -0.271 0.000 0.816 288 A HN 0.334 nan 8.150 nan 0.000 0.444 289 V N -0.078 119.724 119.914 -0.186 0.000 2.295 289 V HA -0.279 3.841 4.120 -0.000 0.000 0.246 289 V C 2.756 178.769 176.094 -0.135 0.000 1.049 289 V CA 2.362 64.588 62.300 -0.123 0.000 1.024 289 V CB -0.736 31.000 31.823 -0.144 0.000 0.648 289 V HN 0.705 nan 8.190 nan 0.000 0.447 290 Q N 0.528 120.182 119.800 -0.243 0.000 2.096 290 Q HA -0.170 4.170 4.340 -0.000 0.000 0.204 290 Q C 2.291 178.172 176.000 -0.198 0.000 0.982 290 Q CA 2.379 57.998 55.803 -0.306 0.000 0.850 290 Q CB -0.496 27.869 28.738 -0.621 0.000 0.901 290 Q HN 0.625 nan 8.270 nan 0.000 0.422 291 S N 0.165 115.786 115.700 -0.132 0.000 2.356 291 S HA -0.151 4.319 4.470 -0.000 0.000 0.223 291 S C 1.957 176.587 174.600 0.049 0.000 1.032 291 S CA 1.078 59.313 58.200 0.058 0.000 1.005 291 S CB -0.708 62.553 63.200 0.100 0.000 0.867 291 S HN 0.614 nan 8.310 nan 0.000 0.449 292 A N 1.322 124.183 122.820 0.068 0.000 1.933 292 A HA -0.119 4.201 4.320 -0.000 0.000 0.218 292 A C 2.330 179.992 177.584 0.129 0.000 1.175 292 A CA 2.046 54.195 52.037 0.186 0.000 0.628 292 A CB -1.356 17.752 19.000 0.181 0.000 0.814 292 A HN 0.471 nan 8.150 nan 0.000 0.444 293 T N 0.358 114.938 114.554 0.042 0.000 2.684 293 T HA -0.144 4.206 4.350 -0.000 0.000 0.267 293 T C 1.542 176.237 174.700 -0.009 0.000 1.036 293 T CA 1.637 63.746 62.100 0.017 0.000 1.148 293 T CB -0.482 68.371 68.868 -0.025 0.000 0.863 293 T HN 0.490 nan 8.240 nan 0.000 0.436 294 D N 1.034 121.422 120.400 -0.019 0.000 2.133 294 D HA -0.049 4.591 4.640 -0.000 0.000 0.195 294 D C 2.084 178.321 176.300 -0.105 0.000 0.997 294 D CA 0.936 54.922 54.000 -0.024 0.000 0.840 294 D CB -0.369 40.452 40.800 0.035 0.000 0.947 294 D HN 0.324 nan 8.370 nan 0.000 0.452 295 L N -1.195 119.895 121.223 -0.221 0.000 2.162 295 L HA -0.089 4.251 4.340 -0.000 0.000 0.205 295 L C 1.412 177.862 176.870 -0.700 0.000 1.086 295 L CA 0.826 55.337 54.840 -0.547 0.000 0.778 295 L CB -0.049 41.475 42.059 -0.892 0.000 0.928 295 L HN 0.076 nan 8.230 nan 0.000 0.446 296 Y N -0.770 119.548 120.300 0.030 0.000 2.500 296 Y HA 0.501 5.051 4.550 -0.000 0.000 0.246 296 Y C 0.968 176.876 175.900 0.014 0.000 1.146 296 Y CA -0.181 57.932 58.100 0.022 0.000 1.230 296 Y CB 0.436 38.909 38.460 0.023 0.000 1.214 296 Y HN 0.061 nan 8.280 nan 0.000 0.526 297 G N 0.527 109.379 108.800 0.087 0.000 2.788 297 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.686 297 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.686 297 G C 0.630 175.566 174.900 0.060 0.000 1.147 297 G CA -0.193 44.943 45.100 0.060 0.000 0.755 297 G HN 0.415 nan 8.290 nan 0.000 0.634 298 S N -0.754 114.964 115.700 0.031 0.000 2.500 298 S HA 0.006 4.476 4.470 -0.000 0.000 0.239 298 S C 1.842 176.455 174.600 0.022 0.000 0.989 298 S CA 2.119 60.331 58.200 0.020 0.000 0.951 298 S CB -0.099 63.102 63.200 0.003 0.000 0.759 298 S HN 2.256 nan 8.310 nan 0.000 0.523 299 T N -0.006 114.564 114.554 0.027 0.000 3.215 299 T HA 0.388 4.737 4.350 -0.000 0.000 0.271 299 T C 0.405 175.122 174.700 0.029 0.000 1.012 299 T CA -0.108 62.005 62.100 0.022 0.000 0.899 299 T CB -0.215 68.663 68.868 0.016 0.000 1.089 299 T HN 0.429 nan 8.240 nan 0.000 0.552 300 S N 0.498 116.226 115.700 0.046 0.000 2.614 300 S HA 0.278 4.748 4.470 -0.000 0.000 0.265 300 S C 1.259 175.868 174.600 0.015 0.000 1.303 300 S CA -0.572 57.654 58.200 0.044 0.000 1.000 300 S CB 1.569 64.831 63.200 0.102 0.000 0.935 300 S HN 0.218 nan 8.310 nan 0.000 0.551 301 Q N 0.611 120.404 119.800 -0.013 0.000 2.170 301 Q HA -0.109 4.231 4.340 -0.000 0.000 0.203 301 Q C 1.525 177.497 176.000 -0.048 0.000 0.976 301 Q CA 1.907 57.691 55.803 -0.032 0.000 0.858 301 Q CB -0.524 28.183 28.738 -0.050 0.000 0.907 301 Q HN 0.857 nan 8.270 nan 0.000 0.433 302 E N -0.908 119.243 120.200 -0.082 0.000 2.077 302 E HA -0.117 4.233 4.350 -0.000 0.000 0.193 302 E C 1.958 178.566 176.600 0.013 0.000 0.989 302 E CA 1.395 57.734 56.400 -0.103 0.000 0.800 302 E CB -0.308 29.215 29.700 -0.295 0.000 0.746 302 E HN 0.181 nan 8.360 nan 0.000 0.452 303 V N 0.945 120.892 119.914 0.055 0.000 2.343 303 V HA -0.266 3.854 4.120 -0.000 0.000 0.247 303 V C 2.191 178.308 176.094 0.038 0.000 1.051 303 V CA 1.782 64.117 62.300 0.058 0.000 1.036 303 V CB -0.812 31.043 31.823 0.053 0.000 0.654 303 V HN 0.359 nan 8.190 nan 0.000 0.451 304 A N -0.597 122.236 122.820 0.023 0.000 1.902 304 A HA -0.201 4.119 4.320 -0.000 0.000 0.217 304 A C 2.484 180.083 177.584 0.023 0.000 1.181 304 A CA 2.261 54.309 52.037 0.018 0.000 0.623 304 A CB -0.615 18.389 19.000 0.007 0.000 0.818 304 A HN 0.505 nan 8.150 nan 0.000 0.443 305 S N -0.546 115.162 115.700 0.012 0.000 2.387 305 S HA -0.090 4.380 4.470 -0.000 0.000 0.226 305 S C 1.890 176.516 174.600 0.042 0.000 1.026 305 S CA 1.243 59.446 58.200 0.006 0.000 0.972 305 S CB -0.360 62.823 63.200 -0.029 0.000 0.814 305 S HN 0.348 nan 8.310 nan 0.000 0.477 306 V N 2.183 122.146 119.914 0.082 0.000 2.295 306 V HA -0.223 3.897 4.120 -0.000 0.000 0.246 306 V C 2.229 178.468 176.094 0.242 0.000 1.049 306 V CA 1.682 64.089 62.300 0.179 0.000 1.024 306 V CB -0.591 31.341 31.823 0.181 0.000 0.648 306 V HN 0.438 nan 8.190 nan 0.000 0.447 307 K N -0.506 119.979 120.400 0.142 0.000 2.057 307 K HA -0.199 4.121 4.320 -0.000 0.000 0.207 307 K C 2.340 179.019 176.600 0.131 0.000 1.049 307 K CA 1.350 57.713 56.287 0.127 0.000 0.931 307 K CB -0.254 32.280 32.500 0.057 0.000 0.714 307 K HN 0.402 nan 8.250 nan 0.000 0.440 308 Q N 0.191 120.042 119.800 0.086 0.000 2.124 308 Q HA -0.100 4.240 4.340 -0.000 0.000 0.202 308 Q C 2.246 178.288 176.000 0.070 0.000 0.977 308 Q CA 1.538 57.382 55.803 0.068 0.000 0.850 308 Q CB -0.261 28.500 28.738 0.038 0.000 0.901 308 Q HN 0.345 nan 8.270 nan 0.000 0.429 309 A N 0.145 122.989 122.820 0.040 0.000 1.877 309 A HA -0.155 4.165 4.320 -0.000 0.000 0.216 309 A C 1.900 179.433 177.584 -0.084 0.000 1.186 309 A CA 1.209 53.212 52.037 -0.055 0.000 0.620 309 A CB -0.821 18.087 19.000 -0.154 0.000 0.822 309 A HN 0.270 nan 8.150 nan 0.000 0.443 310 F N 0.610 120.570 119.950 0.015 0.000 2.186 310 F HA -0.127 4.400 4.527 -0.000 0.000 0.299 310 F C 2.072 177.868 175.800 -0.006 0.000 1.090 310 F CA 1.540 59.535 58.000 -0.008 0.000 1.307 310 F CB -0.306 38.675 39.000 -0.031 0.000 1.019 310 F HN 0.201 nan 8.300 nan 0.000 0.489 311 D N 0.118 120.625 120.400 0.178 0.000 2.123 311 D HA -0.168 4.472 4.640 -0.000 0.000 0.196 311 D C 2.357 178.731 176.300 0.124 0.000 0.992 311 D CA 1.446 55.517 54.000 0.118 0.000 0.833 311 D CB -0.606 40.252 40.800 0.096 0.000 0.954 311 D HN 0.239 nan 8.370 nan 0.000 0.455 312 A N 0.548 123.453 122.820 0.140 0.000 1.972 312 A HA -0.115 4.204 4.320 -0.000 0.000 0.219 312 A C 2.141 179.900 177.584 0.293 0.000 1.169 312 A CA 1.650 53.823 52.037 0.226 0.000 0.635 312 A CB -0.394 18.753 19.000 0.245 0.000 0.810 312 A HN 0.252 nan 8.150 nan 0.000 0.446 313 V N -4.065 115.932 119.914 0.139 0.000 3.514 313 V HA 0.561 4.681 4.120 -0.000 0.000 0.301 313 V C 1.132 177.009 176.094 -0.362 0.000 1.346 313 V CA 0.444 62.755 62.300 0.018 0.000 1.156 313 V CB -0.870 30.974 31.823 0.036 0.000 1.029 313 V HN 1.451 nan 8.190 nan 0.000 0.428 314 G N 0.103 108.749 108.800 -0.257 0.000 2.147 314 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.244 314 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.244 314 G C -0.031 174.801 174.900 -0.113 0.000 1.005 314 G CA 0.113 45.065 45.100 -0.246 0.000 0.713 314 G HN 0.860 nan 8.290 nan 0.000 0.515 315 V N 0.481 120.367 119.914 -0.047 0.000 2.333 315 V HA 0.562 4.681 4.120 -0.000 0.000 0.274 315 V C 0.518 176.576 176.094 -0.060 0.000 1.028 315 V CA -0.355 61.885 62.300 -0.101 0.000 0.851 315 V CB 1.396 33.292 31.823 0.122 0.000 1.000 315 V HN 0.325 nan 8.190 nan 0.000 0.456 316 K N 0.000 120.321 120.400 -0.131 0.000 2.780 316 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 316 K CA 0.000 56.233 56.287 -0.089 0.000 0.838 316 K CB 0.000 32.467 32.500 -0.054 0.000 1.064 316 K HN 0.000 nan 8.250 nan 0.000 0.543