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 2p56_1_A DATA FIRST_RESID 5 DATA SEQUENCE RMENELIVSK NMQNIIIAGN GPSLKNINYK RLPREYDVFR CNQFYFEDKY DATA SEQUENCE YLGKKIKAVF FNPGVFLQQY HTAKQLILKN EYEIKNIFCS TFNLPFIESN DATA SEQUENCE DFLHQFYNFF PDAKLGYEVI ENLKEFYAYI KYNEIYFNKR ITSGVYMCAI DATA SEQUENCE AIALGYKTIY LCGIDFXXXX XXXXXXXMST NIKTIFPGIX XXXXXNCHSK DATA SEQUENCE EYDIEALKLL KSIYKVNIYA LCDDSILANH FPLSININNN FTLENKHNNS DATA SEQUENCE INDILLTDNT PGVSFYKNQL KADN 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 5 R HA 0.000 nan 4.340 nan 0.000 0.208 5 R C 0.000 176.317 176.300 0.028 0.000 0.893 5 R CA 0.000 56.115 56.100 0.024 0.000 0.921 5 R CB 0.000 30.317 30.300 0.027 0.000 0.687 6 M N 1.049 120.669 119.600 0.033 0.000 2.706 6 M HA 0.542 5.022 4.480 0.000 0.000 0.304 6 M C -0.618 175.700 176.300 0.029 0.000 1.217 6 M CA -0.566 54.755 55.300 0.034 0.000 0.922 6 M CB 1.384 34.006 32.600 0.037 0.000 1.637 6 M HN -0.033 nan 8.290 nan 0.000 0.492 7 E N 1.533 121.751 120.200 0.030 0.000 2.414 7 E HA 0.010 4.360 4.350 0.000 0.000 0.263 7 E C 0.212 176.816 176.600 0.008 0.000 1.000 7 E CA -0.147 56.269 56.400 0.026 0.000 0.914 7 E CB 0.536 30.263 29.700 0.046 0.000 0.948 7 E HN 0.584 nan 8.360 nan 0.000 0.444 8 N N 2.176 120.879 118.700 0.005 0.000 2.135 8 N HA -0.102 4.638 4.740 0.000 0.000 0.186 8 N C 0.040 175.540 175.510 -0.018 0.000 1.027 8 N CA 1.108 54.152 53.050 -0.011 0.000 0.849 8 N CB 0.247 38.727 38.487 -0.011 0.000 1.002 8 N HN 0.531 nan 8.380 nan 0.000 0.425 9 E N -0.047 120.155 120.200 0.003 0.000 2.314 9 E HA 0.272 4.622 4.350 0.000 0.000 0.272 9 E C -1.453 175.181 176.600 0.056 0.000 0.884 9 E CA -0.501 55.910 56.400 0.019 0.000 0.753 9 E CB 2.008 31.716 29.700 0.014 0.000 1.213 9 E HN -0.041 nan 8.360 nan 0.000 0.432 10 L N 5.779 127.065 121.223 0.106 0.000 2.282 10 L HA 0.360 4.701 4.340 0.000 0.000 0.287 10 L C -1.282 175.661 176.870 0.121 0.000 1.075 10 L CA -0.535 54.404 54.840 0.164 0.000 0.839 10 L CB 0.119 42.363 42.059 0.308 0.000 1.219 10 L HN 0.493 nan 8.230 nan 0.000 0.434 11 I N 5.156 125.767 120.570 0.069 0.000 2.336 11 I HA 0.242 4.413 4.170 0.000 0.000 0.292 11 I C -0.089 176.008 176.117 -0.034 0.000 0.991 11 I CA -0.236 61.072 61.300 0.014 0.000 1.227 11 I CB 1.763 39.767 38.000 0.007 0.000 1.366 11 I HN 0.146 nan 8.210 nan 0.000 0.466 12 V N 5.409 125.248 119.914 -0.124 0.000 2.383 12 V HA 0.350 4.470 4.120 0.000 0.000 0.275 12 V C 0.393 176.397 176.094 -0.150 0.000 1.036 12 V CA -0.516 61.636 62.300 -0.247 0.000 0.889 12 V CB 1.334 32.817 31.823 -0.567 0.000 0.985 12 V HN 0.807 nan 8.190 nan 0.000 0.459 13 S N 3.913 119.553 115.700 -0.099 0.000 2.565 13 S HA 0.248 4.718 4.470 0.000 0.000 0.274 13 S C 1.081 175.647 174.600 -0.056 0.000 1.309 13 S CA -0.524 57.642 58.200 -0.057 0.000 1.043 13 S CB 0.729 63.913 63.200 -0.027 0.000 0.939 13 S HN 0.748 nan 8.310 nan 0.000 0.504 14 K N 2.610 122.987 120.400 -0.038 0.000 2.519 14 K HA -0.032 4.288 4.320 0.000 0.000 0.196 14 K C 0.908 177.505 176.600 -0.006 0.000 1.041 14 K CA 0.670 56.942 56.287 -0.024 0.000 0.954 14 K CB -0.111 32.380 32.500 -0.015 0.000 0.774 14 K HN 0.550 nan 8.250 nan 0.000 0.480 15 N N -0.121 118.576 118.700 -0.004 0.000 2.424 15 N HA -0.046 4.695 4.740 0.000 0.000 0.178 15 N C 0.286 175.809 175.510 0.021 0.000 1.060 15 N CA 0.561 53.616 53.050 0.009 0.000 0.901 15 N CB 0.397 38.887 38.487 0.005 0.000 0.979 15 N HN 0.077 nan 8.380 nan 0.000 0.451 16 M N 1.243 120.855 119.600 0.019 0.000 2.073 16 M HA 0.178 4.659 4.480 0.000 0.000 0.261 16 M C -1.045 175.291 176.300 0.061 0.000 0.928 16 M CA 0.078 55.410 55.300 0.052 0.000 1.006 16 M CB 1.125 33.754 32.600 0.050 0.000 1.893 16 M HN -0.078 nan 8.290 nan 0.000 0.440 17 Q N 1.654 121.516 119.800 0.103 0.000 2.165 17 Q HA 0.340 4.680 4.340 0.000 0.000 0.245 17 Q C -0.639 175.553 176.000 0.320 0.000 0.841 17 Q CA -0.097 55.788 55.803 0.136 0.000 1.078 17 Q CB 0.497 29.271 28.738 0.060 0.000 1.169 17 Q HN 0.622 nan 8.270 nan 0.000 0.475 18 N N 1.121 120.021 118.700 0.333 0.000 2.438 18 N HA 0.512 5.252 4.740 0.000 0.000 0.282 18 N C -1.386 174.256 175.510 0.221 0.000 1.037 18 N CA -0.395 52.853 53.050 0.331 0.000 0.942 18 N CB 1.301 39.985 38.487 0.327 0.000 1.136 18 N HN 0.059 nan 8.380 nan 0.000 0.481 19 I N 2.753 123.332 120.570 0.016 0.000 2.619 19 I HA 0.401 4.571 4.170 0.000 0.000 0.292 19 I C -1.636 174.360 176.117 -0.202 0.000 1.100 19 I CA -0.741 60.318 61.300 -0.402 0.000 1.043 19 I CB 1.467 38.727 38.000 -1.233 0.000 1.239 19 I HN 0.398 nan 8.210 nan 0.000 0.420 20 I N 8.446 128.877 120.570 -0.232 0.000 2.330 20 I HA 0.394 4.564 4.170 0.000 0.000 0.289 20 I C -0.262 175.742 176.117 -0.188 0.000 1.001 20 I CA -0.387 60.804 61.300 -0.182 0.000 1.193 20 I CB 0.826 38.666 38.000 -0.268 0.000 1.345 20 I HN 0.423 nan 8.210 nan 0.000 0.461 21 I N 5.522 125.995 120.570 -0.161 0.000 2.362 21 I HA 0.579 4.749 4.170 0.000 0.000 0.289 21 I C 0.154 176.212 176.117 -0.098 0.000 0.994 21 I CA -0.480 60.747 61.300 -0.123 0.000 1.158 21 I CB 1.826 39.728 38.000 -0.163 0.000 1.315 21 I HN 0.643 nan 8.210 nan 0.000 0.451 22 A N 4.799 127.584 122.820 -0.059 0.000 2.355 22 A HA 0.853 5.174 4.320 0.000 0.000 0.317 22 A C 0.041 177.597 177.584 -0.047 0.000 1.094 22 A CA -0.440 51.562 52.037 -0.058 0.000 0.764 22 A CB 1.405 20.391 19.000 -0.024 0.000 1.230 22 A HN 0.768 nan 8.150 nan 0.000 0.448 23 G N -0.091 108.667 108.800 -0.071 0.000 2.531 23 G HA2 0.415 4.376 3.960 0.000 0.000 0.281 23 G HA3 0.415 4.376 3.960 0.000 0.000 0.281 23 G C -0.004 174.868 174.900 -0.047 0.000 1.382 23 G CA -0.453 44.608 45.100 -0.064 0.000 1.045 23 G HN 0.623 nan 8.290 nan 0.000 0.533 24 N N -0.135 118.529 118.700 -0.060 0.000 2.282 24 N HA 0.152 4.892 4.740 0.000 0.000 0.240 24 N C 0.873 176.331 175.510 -0.087 0.000 1.182 24 N CA -0.110 52.906 53.050 -0.057 0.000 0.874 24 N CB 1.199 39.642 38.487 -0.074 0.000 1.126 24 N HN 0.509 nan 8.380 nan 0.000 0.516 25 G N 1.513 110.246 108.800 -0.111 0.000 2.634 25 G HA2 0.158 4.118 3.960 0.000 0.000 0.255 25 G HA3 0.158 4.118 3.960 0.000 0.000 0.255 25 G C -1.368 173.454 174.900 -0.130 0.000 1.205 25 G CA -0.717 44.308 45.100 -0.125 0.000 0.884 25 G HN -0.072 nan 8.290 nan 0.000 0.549 26 P HA -0.197 nan 4.420 nan 0.000 0.216 26 P C 2.285 179.492 177.300 -0.156 0.000 1.154 26 P CA 2.249 65.278 63.100 -0.118 0.000 0.865 26 P CB 0.031 31.680 31.700 -0.087 0.000 0.789 27 S N -0.934 114.672 115.700 -0.157 0.000 2.520 27 S HA -0.168 4.302 4.470 0.000 0.000 0.249 27 S C 1.771 176.243 174.600 -0.214 0.000 0.983 27 S CA 0.848 58.946 58.200 -0.170 0.000 0.958 27 S CB -1.505 61.597 63.200 -0.164 0.000 0.750 27 S HN 0.028 nan 8.310 nan 0.000 0.527 28 L N 1.182 122.264 121.223 -0.235 0.000 2.131 28 L HA 0.076 4.416 4.340 0.000 0.000 0.210 28 L C 2.017 178.603 176.870 -0.473 0.000 1.092 28 L CA 1.697 56.369 54.840 -0.281 0.000 0.759 28 L CB -0.435 41.486 42.059 -0.230 0.000 0.903 28 L HN 0.218 nan 8.230 nan 0.000 0.435 29 K N -0.729 119.350 120.400 -0.536 0.000 2.393 29 K HA 0.148 4.469 4.320 0.000 0.000 0.193 29 K C 0.241 176.704 176.600 -0.229 0.000 1.026 29 K CA 0.178 56.100 56.287 -0.609 0.000 1.064 29 K CB 0.076 32.286 32.500 -0.483 0.000 0.833 29 K HN 0.312 nan 8.250 nan 0.000 0.521 30 N N 1.375 119.945 118.700 -0.216 0.000 2.538 30 N HA 0.181 4.921 4.740 0.000 0.000 0.291 30 N C -0.433 174.940 175.510 -0.228 0.000 1.323 30 N CA 0.006 52.962 53.050 -0.157 0.000 0.934 30 N CB 0.539 38.955 38.487 -0.119 0.000 1.255 30 N HN 0.107 nan 8.380 nan 0.000 0.509 31 I N 0.807 121.158 120.570 -0.366 0.000 2.529 31 I HA 0.026 4.196 4.170 0.000 0.000 0.284 31 I C 0.867 176.605 176.117 -0.632 0.000 1.082 31 I CA -0.278 60.686 61.300 -0.559 0.000 1.406 31 I CB 0.625 38.099 38.000 -0.876 0.000 1.405 31 I HN -0.030 nan 8.210 nan 0.000 0.548 32 N N 5.796 124.239 118.700 -0.428 0.000 2.602 32 N HA 0.072 4.812 4.740 0.000 0.000 0.238 32 N C 0.435 175.773 175.510 -0.287 0.000 1.084 32 N CA -0.087 52.804 53.050 -0.265 0.000 0.952 32 N CB 0.328 38.734 38.487 -0.135 0.000 1.244 32 N HN 0.384 nan 8.380 nan 0.000 0.512 33 Y N 1.967 122.214 120.300 -0.089 0.000 2.465 33 Y HA -0.132 4.418 4.550 0.000 0.000 0.289 33 Y C 1.875 177.747 175.900 -0.048 0.000 1.150 33 Y CA 1.048 59.083 58.100 -0.109 0.000 1.293 33 Y CB 0.107 38.542 38.460 -0.042 0.000 0.977 33 Y HN 0.416 nan 8.280 nan 0.000 0.556 34 K N -0.043 120.406 120.400 0.083 0.000 2.288 34 K HA -0.063 4.257 4.320 0.000 0.000 0.201 34 K C 1.771 178.367 176.600 -0.007 0.000 1.048 34 K CA 0.881 57.199 56.287 0.052 0.000 0.956 34 K CB -0.111 32.413 32.500 0.040 0.000 0.746 34 K HN 0.349 nan 8.250 nan 0.000 0.461 35 R N 0.669 121.135 120.500 -0.057 0.000 2.275 35 R HA 0.133 4.474 4.340 0.000 0.000 0.199 35 R C 0.543 176.740 176.300 -0.173 0.000 0.989 35 R CA 0.008 56.053 56.100 -0.092 0.000 1.016 35 R CB -0.107 30.143 30.300 -0.083 0.000 0.918 35 R HN 0.079 nan 8.270 nan 0.000 0.473 36 L N 3.260 124.361 121.223 -0.204 0.000 2.461 36 L HA 0.126 4.466 4.340 0.000 0.000 0.272 36 L C -1.785 174.916 176.870 -0.283 0.000 1.197 36 L CA -1.748 52.869 54.840 -0.371 0.000 0.836 36 L CB 0.148 42.030 42.059 -0.296 0.000 1.105 36 L HN -0.103 nan 8.230 nan 0.000 0.477 37 P HA 0.114 nan 4.420 nan 0.000 0.276 37 P C -0.445 176.917 177.300 0.104 0.000 1.252 37 P CA -0.631 62.381 63.100 -0.147 0.000 0.802 37 P CB 0.705 32.288 31.700 -0.194 0.000 1.035 38 R N -0.117 120.434 120.500 0.085 0.000 2.148 38 R HA 0.050 4.390 4.340 0.000 0.000 0.223 38 R C 0.368 176.687 176.300 0.033 0.000 1.088 38 R CA 1.301 57.450 56.100 0.082 0.000 0.985 38 R CB -0.469 29.855 30.300 0.039 0.000 0.880 38 R HN 0.316 nan 8.270 nan 0.000 0.451 39 E N -0.275 119.957 120.200 0.054 0.000 2.238 39 E HA 0.465 4.815 4.350 0.000 0.000 0.267 39 E C -1.599 175.044 176.600 0.072 0.000 0.887 39 E CA -0.946 55.424 56.400 -0.050 0.000 0.769 39 E CB 1.334 31.034 29.700 -0.001 0.000 1.187 39 E HN 0.238 nan 8.360 nan 0.000 0.416 40 Y N -0.523 119.790 120.300 0.021 0.000 2.786 40 Y HA 0.461 5.011 4.550 0.001 0.000 0.365 40 Y C -1.470 174.447 175.900 0.028 0.000 1.171 40 Y CA -1.297 56.814 58.100 0.018 0.000 1.214 40 Y CB 0.729 39.158 38.460 -0.053 0.000 1.411 40 Y HN 0.225 nan 8.280 nan 0.000 0.485 41 D N 0.892 121.429 120.400 0.229 0.000 2.326 41 D HA 0.697 5.337 4.640 0.000 0.000 0.248 41 D C -1.045 175.312 176.300 0.095 0.000 1.001 41 D CA -0.445 53.641 54.000 0.143 0.000 0.961 41 D CB 2.714 43.586 40.800 0.121 0.000 1.183 41 D HN 0.487 nan 8.370 nan 0.000 0.502 42 V N 1.605 121.595 119.914 0.128 0.000 2.604 42 V HA 0.423 4.543 4.120 0.000 0.000 0.305 42 V C -0.826 175.425 176.094 0.262 0.000 1.043 42 V CA -0.799 61.566 62.300 0.109 0.000 0.888 42 V CB 1.763 33.696 31.823 0.183 0.000 0.995 42 V HN 0.335 nan 8.190 nan 0.000 0.429 43 F N 4.063 123.996 119.950 -0.029 0.000 2.467 43 F HA 0.750 5.277 4.527 0.000 0.000 0.336 43 F C 0.325 176.090 175.800 -0.057 0.000 1.123 43 F CA -1.098 56.911 58.000 0.016 0.000 0.964 43 F CB 1.963 40.946 39.000 -0.029 0.000 1.136 43 F HN 0.326 nan 8.300 nan 0.000 0.447 44 R N 1.799 122.330 120.500 0.052 0.000 2.854 44 R HA 0.751 5.091 4.340 0.000 0.000 0.271 44 R C -0.847 175.416 176.300 -0.061 0.000 0.996 44 R CA -0.561 55.445 56.100 -0.158 0.000 0.961 44 R CB 1.704 31.582 30.300 -0.703 0.000 1.182 44 R HN 0.795 nan 8.270 nan 0.000 0.479 45 C N -1.142 118.191 119.300 0.056 0.000 3.090 45 C HA 0.574 5.035 4.460 0.000 0.000 0.305 45 C C 0.641 175.817 174.990 0.310 0.000 1.292 45 C CA -0.684 58.418 59.018 0.140 0.000 1.482 45 C CB 0.770 28.553 27.740 0.072 0.000 1.897 45 C HN 1.067 nan 8.230 nan 0.000 0.469 46 N N 0.758 119.670 118.700 0.353 0.000 1.194 46 N HA -0.313 4.428 4.740 0.000 0.000 0.131 46 N C -0.018 175.670 175.510 0.297 0.000 0.688 46 N CA 1.774 55.071 53.050 0.411 0.000 0.927 46 N CB -0.630 37.942 38.487 0.142 0.000 1.224 46 N HN 1.039 nan 8.380 nan 0.000 0.529 47 Q N 2.352 122.038 119.800 -0.191 0.000 2.404 47 Q HA 0.049 4.389 4.340 0.000 0.000 0.272 47 Q C 0.807 176.369 176.000 -0.731 0.000 0.939 47 Q CA 0.164 55.448 55.803 -0.864 0.000 0.945 47 Q CB -0.854 26.905 28.738 -1.630 0.000 1.195 47 Q HN 0.765 nan 8.270 nan 0.000 0.415 48 F N 0.262 120.074 119.950 -0.231 0.000 2.202 48 F HA -0.193 4.334 4.527 0.000 0.000 0.301 48 F C 1.626 177.470 175.800 0.074 0.000 1.082 48 F CA 0.794 58.770 58.000 -0.040 0.000 1.313 48 F CB -1.209 37.821 39.000 0.050 0.000 1.024 48 F HN 0.152 nan 8.300 nan 0.000 0.495 49 Y N -2.248 117.707 120.300 -0.576 0.000 2.574 49 Y HA 0.019 4.569 4.550 0.001 0.000 0.294 49 Y C 1.510 177.536 175.900 0.211 0.000 1.142 49 Y CA -0.276 57.754 58.100 -0.117 0.000 1.314 49 Y CB -1.909 36.369 38.460 -0.304 0.000 0.991 49 Y HN 0.019 nan 8.280 nan 0.000 0.555 50 F N 2.227 121.966 119.950 -0.351 0.000 2.408 50 F HA -0.083 4.444 4.527 0.000 0.000 0.300 50 F C 1.279 177.086 175.800 0.012 0.000 1.090 50 F CA 0.010 57.925 58.000 -0.142 0.000 1.427 50 F CB -0.923 37.957 39.000 -0.200 0.000 1.070 50 F HN 0.291 nan 8.300 nan 0.000 0.549 51 E N 1.353 121.721 120.200 0.281 0.000 2.452 51 E HA -0.087 4.263 4.350 0.000 0.000 0.261 51 E C 0.565 177.263 176.600 0.162 0.000 0.987 51 E CA 0.389 56.974 56.400 0.308 0.000 0.926 51 E CB 0.354 30.321 29.700 0.445 0.000 0.934 51 E HN 0.384 nan 8.360 nan 0.000 0.452 52 D N 3.388 123.880 120.400 0.153 0.000 2.347 52 D HA -0.046 4.594 4.640 0.000 0.000 0.215 52 D C -0.072 176.118 176.300 -0.183 0.000 0.976 52 D CA 0.613 54.613 54.000 0.001 0.000 0.884 52 D CB 0.214 41.049 40.800 0.059 0.000 0.915 52 D HN 0.346 nan 8.370 nan 0.000 0.526 53 K N -0.683 119.486 120.400 -0.384 0.000 2.512 53 K HA 0.250 4.570 4.320 0.000 0.000 0.263 53 K C -1.247 174.975 176.600 -0.630 0.000 0.966 53 K CA -0.904 55.000 56.287 -0.639 0.000 0.851 53 K CB 1.537 33.533 32.500 -0.839 0.000 1.395 53 K HN -0.208 nan 8.250 nan 0.000 0.440 54 Y N 1.837 122.013 120.300 -0.206 0.000 2.851 54 Y HA 0.049 4.599 4.550 0.000 0.000 0.369 54 Y C 0.561 176.565 175.900 0.174 0.000 1.226 54 Y CA -0.171 57.953 58.100 0.039 0.000 1.949 54 Y CB -0.944 37.544 38.460 0.046 0.000 2.059 54 Y HN 0.572 nan 8.280 nan 0.000 0.420 55 Y N -0.308 120.249 120.300 0.428 0.000 2.425 55 Y HA -0.209 4.341 4.550 0.001 0.000 0.285 55 Y C 1.388 177.504 175.900 0.361 0.000 1.170 55 Y CA 1.254 59.593 58.100 0.397 0.000 1.304 55 Y CB -0.274 38.343 38.460 0.262 0.000 0.972 55 Y HN 0.370 nan 8.280 nan 0.000 0.558 56 L N -1.139 120.414 121.223 0.550 0.000 3.431 56 L HA 0.394 4.735 4.340 0.000 0.000 0.316 56 L C 0.757 177.956 176.870 0.548 0.000 1.305 56 L CA 0.007 55.114 54.840 0.446 0.000 0.995 56 L CB 0.309 42.535 42.059 0.279 0.000 1.411 56 L HN 0.253 nan 8.230 nan 0.000 0.610 57 G N 0.846 110.012 108.800 0.610 0.000 2.760 57 G HA2 -0.263 3.697 3.960 0.000 0.000 0.246 57 G HA3 -0.263 3.697 3.960 0.000 0.000 0.246 57 G C 0.140 175.145 174.900 0.174 0.000 1.359 57 G CA -0.056 45.229 45.100 0.308 0.000 0.861 57 G HN 0.268 nan 8.290 nan 0.000 0.541 58 K N -0.177 120.159 120.400 -0.107 0.000 2.352 58 K HA 0.117 4.437 4.320 0.000 0.000 0.194 58 K C 0.681 177.366 176.600 0.143 0.000 1.038 58 K CA 0.444 56.632 56.287 -0.166 0.000 1.023 58 K CB 0.362 32.547 32.500 -0.525 0.000 0.840 58 K HN 0.364 nan 8.250 nan 0.000 0.519 59 K N 1.929 122.402 120.400 0.122 0.000 2.263 59 K HA 0.310 4.630 4.320 0.000 0.000 0.282 59 K C -0.620 176.081 176.600 0.168 0.000 1.089 59 K CA -0.065 56.301 56.287 0.132 0.000 0.907 59 K CB 1.050 33.595 32.500 0.075 0.000 1.148 59 K HN -0.025 nan 8.250 nan 0.000 0.470 60 I N 3.245 123.910 120.570 0.158 0.000 2.354 60 I HA 0.094 4.264 4.170 0.000 0.000 0.292 60 I C 1.152 177.355 176.117 0.144 0.000 0.989 60 I CA -0.543 60.827 61.300 0.117 0.000 1.188 60 I CB 1.657 39.636 38.000 -0.036 0.000 1.342 60 I HN 0.476 nan 8.210 nan 0.000 0.457 61 K N 5.254 125.792 120.400 0.230 0.000 2.103 61 K HA 0.195 4.515 4.320 0.000 0.000 0.204 61 K C 0.170 176.936 176.600 0.276 0.000 1.052 61 K CA 0.986 57.451 56.287 0.297 0.000 0.945 61 K CB 0.293 33.046 32.500 0.423 0.000 0.722 61 K HN 0.745 nan 8.250 nan 0.000 0.443 62 A N -0.321 122.638 122.820 0.233 0.000 2.566 62 A HA 0.534 4.854 4.320 0.000 0.000 0.297 62 A C -1.297 176.159 177.584 -0.214 0.000 1.059 62 A CA -0.513 51.483 52.037 -0.067 0.000 0.691 62 A CB 1.294 20.101 19.000 -0.321 0.000 1.282 62 A HN 0.144 nan 8.150 nan 0.000 0.401 63 V N -1.253 118.437 119.914 -0.373 0.000 2.815 63 V HA 0.976 5.096 4.120 0.000 0.000 0.314 63 V C -0.987 174.668 176.094 -0.731 0.000 1.064 63 V CA -0.988 61.043 62.300 -0.448 0.000 0.952 63 V CB 1.370 32.941 31.823 -0.419 0.000 1.020 63 V HN 0.717 nan 8.190 nan 0.000 0.439 64 F N 2.471 122.082 119.950 -0.565 0.000 2.547 64 F HA 0.852 5.380 4.527 0.000 0.000 0.316 64 F C -0.699 174.838 175.800 -0.438 0.000 1.121 64 F CA -0.712 57.071 58.000 -0.362 0.000 0.911 64 F CB 1.992 40.865 39.000 -0.212 0.000 1.179 64 F HN 0.413 nan 8.300 nan 0.000 0.443 65 F N 1.195 121.368 119.950 0.372 0.000 2.576 65 F HA 0.451 4.978 4.527 0.000 0.000 0.313 65 F C 0.021 176.018 175.800 0.328 0.000 1.078 65 F CA -1.394 56.810 58.000 0.341 0.000 0.921 65 F CB 1.264 40.460 39.000 0.327 0.000 1.232 65 F HN 0.280 nan 8.300 nan 0.000 0.459 66 N N 3.733 122.700 118.700 0.446 0.000 2.525 66 N HA 0.215 4.955 4.740 0.000 0.000 0.271 66 N C -1.683 174.020 175.510 0.323 0.000 1.194 66 N CA -1.538 51.675 53.050 0.270 0.000 0.964 66 N CB 1.008 39.603 38.487 0.179 0.000 1.126 66 N HN 0.245 nan 8.380 nan 0.000 0.452 67 P HA -0.144 nan 4.420 nan 0.000 0.216 67 P C 1.193 178.497 177.300 0.006 0.000 1.150 67 P CA 1.364 64.458 63.100 -0.011 0.000 0.843 67 P CB 0.087 31.448 31.700 -0.564 0.000 0.787 68 G N 0.369 109.190 108.800 0.035 0.000 2.475 68 G HA2 -0.210 3.750 3.960 0.000 0.000 0.220 68 G HA3 -0.210 3.750 3.960 0.000 0.000 0.220 68 G C 1.332 176.419 174.900 0.311 0.000 1.125 68 G CA 1.487 46.676 45.100 0.148 0.000 0.755 68 G HN 0.424 nan 8.290 nan 0.000 0.565 69 V N -3.681 116.415 119.914 0.304 0.000 3.078 69 V HA 0.495 4.615 4.120 0.000 0.000 0.344 69 V C 1.528 177.729 176.094 0.177 0.000 1.409 69 V CA -0.520 61.937 62.300 0.262 0.000 1.146 69 V CB -0.530 31.449 31.823 0.261 0.000 1.126 69 V HN 0.082 nan 8.190 nan 0.000 0.513 70 F N 1.245 121.285 119.950 0.151 0.000 2.126 70 F HA -0.092 4.435 4.527 0.000 0.000 0.299 70 F C 1.901 177.650 175.800 -0.086 0.000 1.096 70 F CA 2.430 60.472 58.000 0.071 0.000 1.255 70 F CB 0.058 39.181 39.000 0.205 0.000 0.997 70 F HN 0.329 nan 8.300 nan 0.000 0.479 71 L N 0.542 121.814 121.223 0.081 0.000 1.990 71 L HA -0.292 4.048 4.340 0.000 0.000 0.213 71 L C 2.220 179.045 176.870 -0.076 0.000 1.072 71 L CA 2.100 56.901 54.840 -0.066 0.000 0.755 71 L CB -0.982 40.956 42.059 -0.201 0.000 0.889 71 L HN 0.175 nan 8.230 nan 0.000 0.432 72 Q N -1.032 118.731 119.800 -0.063 0.000 2.119 72 Q HA -0.154 4.186 4.340 0.000 0.000 0.201 72 Q C 2.232 178.117 176.000 -0.192 0.000 0.972 72 Q CA 1.415 57.188 55.803 -0.050 0.000 0.847 72 Q CB -0.291 28.438 28.738 -0.015 0.000 0.903 72 Q HN 0.538 nan 8.270 nan 0.000 0.433 73 Q N -0.894 118.664 119.800 -0.404 0.000 2.119 73 Q HA -0.151 4.189 4.340 0.000 0.000 0.201 73 Q C 1.893 177.377 176.000 -0.860 0.000 0.972 73 Q CA 1.157 56.450 55.803 -0.849 0.000 0.847 73 Q CB -0.362 27.474 28.738 -1.503 0.000 0.903 73 Q HN 0.502 nan 8.270 nan 0.000 0.433 74 Y N 1.060 120.825 120.300 -0.891 0.000 2.128 74 Y HA -0.307 4.243 4.550 0.000 0.000 0.284 74 Y C 2.574 178.323 175.900 -0.252 0.000 1.154 74 Y CA 2.317 60.036 58.100 -0.636 0.000 1.149 74 Y CB -0.408 37.617 38.460 -0.725 0.000 0.976 74 Y HN 0.296 nan 8.280 nan 0.000 0.505 75 H N -0.629 118.339 119.070 -0.171 0.000 2.353 75 H HA -0.112 4.444 4.556 0.000 0.000 0.300 75 H C 1.971 177.155 175.328 -0.241 0.000 1.090 75 H CA 2.438 58.397 56.048 -0.148 0.000 1.327 75 H CB -0.611 29.114 29.762 -0.062 0.000 1.383 75 H HN 0.329 nan 8.280 nan 0.000 0.508 76 T N 0.312 114.580 114.554 -0.477 0.000 2.788 76 T HA -0.105 4.245 4.350 0.000 0.000 0.268 76 T C 2.230 176.637 174.700 -0.488 0.000 1.044 76 T CA 1.372 63.115 62.100 -0.594 0.000 1.139 76 T CB -0.675 67.812 68.868 -0.634 0.000 0.867 76 T HN 0.557 nan 8.240 nan 0.000 0.454 77 A N 1.782 124.377 122.820 -0.376 0.000 1.898 77 A HA -0.082 4.238 4.320 0.000 0.000 0.216 77 A C 2.317 179.799 177.584 -0.169 0.000 1.181 77 A CA 1.105 53.048 52.037 -0.156 0.000 0.620 77 A CB -0.282 18.728 19.000 0.018 0.000 0.819 77 A HN 0.199 nan 8.150 nan 0.000 0.442 78 K N -0.257 119.972 120.400 -0.286 0.000 2.063 78 K HA -0.141 4.180 4.320 0.000 0.000 0.208 78 K C 2.106 178.621 176.600 -0.142 0.000 1.048 78 K CA 1.337 57.494 56.287 -0.217 0.000 0.928 78 K CB -0.342 32.020 32.500 -0.229 0.000 0.713 78 K HN 0.493 nan 8.250 nan 0.000 0.442 79 Q N 0.546 120.219 119.800 -0.213 0.000 2.119 79 Q HA 0.002 4.342 4.340 0.000 0.000 0.201 79 Q C 2.365 178.306 176.000 -0.097 0.000 0.972 79 Q CA 0.789 56.486 55.803 -0.175 0.000 0.847 79 Q CB -0.228 28.330 28.738 -0.300 0.000 0.903 79 Q HN 0.334 nan 8.270 nan 0.000 0.433 80 L N -0.029 121.143 121.223 -0.085 0.000 2.083 80 L HA -0.164 4.176 4.340 0.000 0.000 0.209 80 L C 2.305 179.243 176.870 0.114 0.000 1.083 80 L CA 0.863 55.743 54.840 0.067 0.000 0.752 80 L CB -0.357 41.806 42.059 0.173 0.000 0.899 80 L HN 0.169 nan 8.230 nan 0.000 0.433 81 I N -0.566 120.043 120.570 0.065 0.000 2.233 81 I HA -0.278 3.892 4.170 0.000 0.000 0.243 81 I C 2.371 178.507 176.117 0.030 0.000 1.093 81 I CA 1.131 62.469 61.300 0.064 0.000 1.380 81 I CB -0.167 37.853 38.000 0.034 0.000 1.067 81 I HN 0.178 nan 8.210 nan 0.000 0.413 82 L N 0.504 121.729 121.223 0.002 0.000 2.083 82 L HA -0.210 4.130 4.340 0.000 0.000 0.209 82 L C 2.089 178.959 176.870 -0.001 0.000 1.083 82 L CA 1.501 56.339 54.840 -0.003 0.000 0.752 82 L CB -0.517 41.533 42.059 -0.014 0.000 0.899 82 L HN 0.189 nan 8.230 nan 0.000 0.433 83 K N -0.023 120.379 120.400 0.002 0.000 2.487 83 K HA 0.028 4.348 4.320 0.000 0.000 0.192 83 K C 0.155 176.760 176.600 0.010 0.000 1.027 83 K CA -0.017 56.272 56.287 0.004 0.000 1.054 83 K CB 0.078 32.582 32.500 0.006 0.000 0.824 83 K HN 0.274 nan 8.250 nan 0.000 0.510 84 N N 0.938 119.649 118.700 0.018 0.000 2.753 84 N HA -0.218 4.522 4.740 0.000 0.000 0.251 84 N C 0.156 175.668 175.510 0.004 0.000 1.097 84 N CA 1.066 54.121 53.050 0.008 0.000 0.786 84 N CB -1.026 37.450 38.487 -0.018 0.000 1.137 84 N HN 0.494 nan 8.380 nan 0.000 0.566 85 E N -1.110 119.118 120.200 0.046 0.000 2.158 85 E HA -0.024 4.326 4.350 0.000 0.000 0.191 85 E C -0.160 176.342 176.600 -0.164 0.000 0.982 85 E CA 1.010 57.416 56.400 0.011 0.000 0.823 85 E CB 0.170 29.930 29.700 0.100 0.000 0.766 85 E HN 0.428 nan 8.360 nan 0.000 0.468 86 Y N -0.733 119.661 120.300 0.155 0.000 2.625 86 Y HA 0.248 4.798 4.550 0.000 0.000 0.338 86 Y C -0.672 175.281 175.900 0.087 0.000 1.123 86 Y CA -1.121 57.069 58.100 0.151 0.000 1.046 86 Y CB 1.724 40.364 38.460 0.299 0.000 1.299 86 Y HN -0.234 nan 8.280 nan 0.000 0.464 87 E N 2.534 122.888 120.200 0.256 0.000 2.129 87 E HA 0.601 4.951 4.350 0.000 0.000 0.268 87 E C -1.707 174.988 176.600 0.158 0.000 0.900 87 E CA -0.331 56.158 56.400 0.149 0.000 0.755 87 E CB 0.739 30.491 29.700 0.088 0.000 1.117 87 E HN 0.583 nan 8.360 nan 0.000 0.410 88 I N 5.382 126.028 120.570 0.126 0.000 2.410 88 I HA 0.212 4.382 4.170 0.000 0.000 0.286 88 I C 0.662 176.823 176.117 0.073 0.000 1.009 88 I CA -0.594 60.764 61.300 0.096 0.000 1.111 88 I CB 1.716 39.775 38.000 0.098 0.000 1.262 88 I HN 0.535 nan 8.210 nan 0.000 0.443 89 K N 3.476 123.923 120.400 0.078 0.000 2.305 89 K HA 0.135 4.455 4.320 0.000 0.000 0.199 89 K C -0.213 176.417 176.600 0.050 0.000 1.047 89 K CA 0.748 57.080 56.287 0.074 0.000 0.976 89 K CB 0.117 32.680 32.500 0.104 0.000 0.765 89 K HN 0.558 nan 8.250 nan 0.000 0.474 90 N N -0.390 118.327 118.700 0.030 0.000 2.396 90 N HA 0.394 5.134 4.740 0.000 0.000 0.275 90 N C -1.578 173.872 175.510 -0.100 0.000 1.218 90 N CA -0.556 52.461 53.050 -0.056 0.000 0.812 90 N CB 2.320 40.783 38.487 -0.041 0.000 1.592 90 N HN -0.136 nan 8.380 nan 0.000 0.480 91 I N 1.839 122.317 120.570 -0.153 0.000 2.468 91 I HA 0.419 4.589 4.170 0.000 0.000 0.284 91 I C -1.207 174.850 176.117 -0.098 0.000 1.038 91 I CA -0.465 60.818 61.300 -0.028 0.000 1.083 91 I CB 0.816 38.954 38.000 0.231 0.000 1.223 91 I HN 0.317 nan 8.210 nan 0.000 0.443 92 F N 4.689 124.483 119.950 -0.261 0.000 2.470 92 F HA 0.468 4.995 4.527 0.000 0.000 0.329 92 F C 0.306 176.154 175.800 0.080 0.000 1.072 92 F CA -0.730 57.150 58.000 -0.200 0.000 0.989 92 F CB 1.511 40.157 39.000 -0.590 0.000 1.193 92 F HN 0.334 nan 8.300 nan 0.000 0.481 93 C N 2.124 121.537 119.300 0.188 0.000 2.281 93 C HA 0.556 5.016 4.460 0.000 0.000 0.323 93 C C -0.229 174.766 174.990 0.010 0.000 1.270 93 C CA -0.629 58.431 59.018 0.070 0.000 1.559 93 C CB -0.968 26.464 27.740 -0.513 0.000 2.239 93 C HN 0.731 nan 8.230 nan 0.000 0.488 94 S N 5.060 120.735 115.700 -0.041 0.000 2.457 94 S HA 0.350 4.820 4.470 0.000 0.000 0.294 94 S C 0.457 174.750 174.600 -0.511 0.000 1.201 94 S CA 0.009 57.865 58.200 -0.572 0.000 1.112 94 S CB -0.113 62.620 63.200 -0.779 0.000 1.018 94 S HN 0.953 nan 8.310 nan 0.000 0.511 95 T N -0.360 113.980 114.554 -0.357 0.000 2.901 95 T HA 0.693 5.043 4.350 0.000 0.000 0.293 95 T C -0.082 174.505 174.700 -0.188 0.000 1.084 95 T CA -0.806 61.198 62.100 -0.159 0.000 1.008 95 T CB 0.919 69.865 68.868 0.130 0.000 1.170 95 T HN 0.297 nan 8.240 nan 0.000 0.509 96 F N 0.085 120.164 119.950 0.214 0.000 2.767 96 F HA 0.455 4.982 4.527 0.000 0.000 0.323 96 F C 1.306 177.092 175.800 -0.024 0.000 1.091 96 F CA -0.644 57.468 58.000 0.186 0.000 1.192 96 F CB 0.010 39.035 39.000 0.041 0.000 1.056 96 F HN 0.843 nan 8.300 nan 0.000 0.571 97 N N 1.918 120.570 118.700 -0.080 0.000 2.708 97 N HA -0.193 4.547 4.740 0.000 0.000 0.255 97 N C -1.295 174.091 175.510 -0.207 0.000 1.046 97 N CA -0.076 52.733 53.050 -0.403 0.000 0.715 97 N CB -0.865 37.044 38.487 -0.964 0.000 0.895 97 N HN 0.237 nan 8.380 nan 0.000 0.545 98 L N 1.200 122.298 121.223 -0.208 0.000 2.376 98 L HA 0.415 4.755 4.340 0.000 0.000 0.275 98 L C -1.186 175.463 176.870 -0.369 0.000 0.987 98 L CA -1.752 52.871 54.840 -0.362 0.000 0.828 98 L CB 1.808 43.435 42.059 -0.719 0.000 1.249 98 L HN 0.018 nan 8.230 nan 0.000 0.409 99 P HA -0.199 nan 4.420 nan 0.000 0.221 99 P C 0.978 178.270 177.300 -0.015 0.000 1.145 99 P CA 1.381 64.458 63.100 -0.039 0.000 0.795 99 P CB -0.028 31.705 31.700 0.055 0.000 0.775 100 F N -2.774 117.152 119.950 -0.039 0.000 2.765 100 F HA 0.369 4.896 4.527 0.000 0.000 0.302 100 F C 1.776 177.547 175.800 -0.048 0.000 1.111 100 F CA -0.317 57.650 58.000 -0.054 0.000 1.359 100 F CB -0.996 37.952 39.000 -0.087 0.000 1.097 100 F HN -0.211 nan 8.300 nan 0.000 0.577 101 I N -0.400 119.932 120.570 -0.397 0.000 3.673 101 I HA 0.186 4.356 4.170 0.000 0.000 0.281 101 I C -0.225 175.811 176.117 -0.134 0.000 1.182 101 I CA 0.052 61.205 61.300 -0.246 0.000 1.391 101 I CB 0.271 38.089 38.000 -0.304 0.000 1.383 101 I HN -0.111 nan 8.210 nan 0.000 0.456 102 E N 1.554 121.686 120.200 -0.114 0.000 2.191 102 E HA 0.267 4.617 4.350 0.000 0.000 0.263 102 E C -0.301 176.329 176.600 0.050 0.000 0.881 102 E CA -0.378 56.003 56.400 -0.033 0.000 0.757 102 E CB 1.658 31.407 29.700 0.082 0.000 1.147 102 E HN 0.166 nan 8.360 nan 0.000 0.414 103 S N 2.659 118.405 115.700 0.077 0.000 2.576 103 S HA 0.066 4.536 4.470 0.000 0.000 0.272 103 S C 0.818 175.535 174.600 0.195 0.000 1.352 103 S CA -0.471 57.794 58.200 0.109 0.000 1.021 103 S CB 0.623 63.874 63.200 0.086 0.000 0.887 103 S HN 0.488 nan 8.310 nan 0.000 0.542 104 N N 1.595 120.386 118.700 0.151 0.000 2.188 104 N HA -0.101 4.639 4.740 0.000 0.000 0.184 104 N C 0.990 176.663 175.510 0.272 0.000 1.018 104 N CA 1.317 54.497 53.050 0.216 0.000 0.858 104 N CB -0.687 37.805 38.487 0.009 0.000 0.989 104 N HN 0.662 nan 8.380 nan 0.000 0.426 105 D N 0.557 121.046 120.400 0.149 0.000 2.117 105 D HA -0.115 4.525 4.640 0.000 0.000 0.197 105 D C 1.708 178.141 176.300 0.222 0.000 0.987 105 D CA 0.466 54.555 54.000 0.149 0.000 0.829 105 D CB -0.443 40.402 40.800 0.075 0.000 0.961 105 D HN 0.157 nan 8.370 nan 0.000 0.460 106 F N 1.385 121.394 119.950 0.098 0.000 2.069 106 F HA -0.166 4.361 4.527 0.001 0.000 0.298 106 F C 2.180 178.117 175.800 0.229 0.000 1.113 106 F CA 1.334 59.408 58.000 0.123 0.000 1.214 106 F CB -0.421 38.631 39.000 0.086 0.000 0.978 106 F HN -0.108 nan 8.300 nan 0.000 0.474 107 L N -0.733 120.624 121.223 0.223 0.000 2.017 107 L HA -0.253 4.087 4.340 0.000 0.000 0.208 107 L C 2.503 179.402 176.870 0.048 0.000 1.073 107 L CA 1.680 56.568 54.840 0.080 0.000 0.745 107 L CB -1.079 41.068 42.059 0.148 0.000 0.894 107 L HN 0.190 nan 8.230 nan 0.000 0.432 108 H N -0.330 118.797 119.070 0.095 0.000 2.457 108 H HA -0.166 4.390 4.556 0.000 0.000 0.294 108 H C 2.135 177.534 175.328 0.119 0.000 1.064 108 H CA 1.423 57.539 56.048 0.112 0.000 1.330 108 H CB 0.013 29.839 29.762 0.107 0.000 1.395 108 H HN 0.484 nan 8.280 nan 0.000 0.541 109 Q N -0.665 119.273 119.800 0.229 0.000 2.319 109 Q HA -0.008 4.332 4.340 0.000 0.000 0.202 109 Q C 1.353 177.467 176.000 0.191 0.000 0.896 109 Q CA -0.095 55.852 55.803 0.240 0.000 0.942 109 Q CB -0.211 28.747 28.738 0.368 0.000 1.083 109 Q HN 0.370 nan 8.270 nan 0.000 0.510 110 F N 1.700 121.572 119.950 -0.129 0.000 2.032 110 F HA -0.321 4.206 4.527 0.000 0.000 0.297 110 F C 1.323 177.054 175.800 -0.115 0.000 1.125 110 F CA 1.977 59.821 58.000 -0.260 0.000 1.202 110 F CB -0.308 38.315 39.000 -0.628 0.000 0.958 110 F HN 0.054 nan 8.300 nan 0.000 0.491 111 Y N 0.417 120.804 120.300 0.145 0.000 2.421 111 Y HA -0.147 4.403 4.550 0.000 0.000 0.292 111 Y C 2.090 177.922 175.900 -0.112 0.000 1.136 111 Y CA 1.469 59.581 58.100 0.021 0.000 1.255 111 Y CB -1.376 37.142 38.460 0.098 0.000 0.991 111 Y HN 0.196 nan 8.280 nan 0.000 0.552 112 N N -0.792 117.914 118.700 0.009 0.000 2.166 112 N HA -0.150 4.590 4.740 0.000 0.000 0.186 112 N C 1.228 176.489 175.510 -0.414 0.000 1.019 112 N CA 1.421 54.367 53.050 -0.172 0.000 0.856 112 N CB -0.525 37.844 38.487 -0.198 0.000 0.993 112 N HN 0.214 nan 8.380 nan 0.000 0.426 113 F N -0.970 118.672 119.950 -0.513 0.000 2.446 113 F HA 0.244 4.771 4.527 0.000 0.000 0.292 113 F C 0.030 175.082 175.800 -1.246 0.000 1.096 113 F CA 0.331 57.757 58.000 -0.958 0.000 1.438 113 F CB 0.281 38.439 39.000 -1.403 0.000 1.107 113 F HN -0.133 nan 8.300 nan 0.000 0.546 114 F N 0.639 120.387 119.950 -0.336 0.000 2.531 114 F HA 0.357 4.884 4.527 0.000 0.000 0.333 114 F C -1.774 173.938 175.800 -0.147 0.000 1.292 114 F CA -2.954 54.750 58.000 -0.494 0.000 1.184 114 F CB -0.156 38.328 39.000 -0.861 0.000 1.426 114 F HN -0.240 nan 8.300 nan 0.000 0.559 115 P HA -0.203 nan 4.420 nan 0.000 0.217 115 P C 0.652 178.064 177.300 0.187 0.000 1.148 115 P CA 1.740 64.927 63.100 0.144 0.000 0.828 115 P CB 0.257 31.986 31.700 0.048 0.000 0.783 116 D N -1.168 119.368 120.400 0.227 0.000 2.340 116 D HA 0.241 4.881 4.640 0.000 0.000 0.217 116 D C 0.782 177.235 176.300 0.256 0.000 1.081 116 D CA -0.385 53.737 54.000 0.203 0.000 0.842 116 D CB -0.302 40.609 40.800 0.185 0.000 0.934 116 D HN 0.111 nan 8.370 nan 0.000 0.511 117 A N -0.050 122.998 122.820 0.380 0.000 2.239 117 A HA 0.687 5.007 4.320 0.000 0.000 0.303 117 A C -0.165 177.661 177.584 0.403 0.000 1.114 117 A CA -0.581 51.707 52.037 0.419 0.000 0.871 117 A CB 0.894 20.235 19.000 0.569 0.000 1.201 117 A HN 0.075 nan 8.150 nan 0.000 0.506 118 K N -0.382 120.141 120.400 0.205 0.000 2.513 118 K HA 0.545 4.865 4.320 0.000 0.000 0.251 118 K C -1.804 174.707 176.600 -0.148 0.000 0.939 118 K CA -0.200 56.101 56.287 0.023 0.000 0.793 118 K CB 1.096 33.301 32.500 -0.492 0.000 1.241 118 K HN 0.528 nan 8.250 nan 0.000 0.431 119 L N 4.250 125.311 121.223 -0.269 0.000 2.315 119 L HA 0.281 4.621 4.340 0.000 0.000 0.283 119 L C 1.539 178.317 176.870 -0.154 0.000 1.089 119 L CA 0.012 54.554 54.840 -0.497 0.000 0.833 119 L CB 1.265 42.894 42.059 -0.717 0.000 1.170 119 L HN 1.064 nan 8.230 nan 0.000 0.442 120 G N 2.955 111.809 108.800 0.089 0.000 2.442 120 G HA2 -0.339 3.621 3.960 0.000 0.000 0.219 120 G HA3 -0.339 3.621 3.960 0.000 0.000 0.219 120 G C 1.263 176.278 174.900 0.191 0.000 1.141 120 G CA 1.061 46.357 45.100 0.326 0.000 0.763 120 G HN 0.850 nan 8.290 nan 0.000 0.554 121 Y N 0.895 121.282 120.300 0.145 0.000 2.315 121 Y HA 0.029 4.579 4.550 0.000 0.000 0.288 121 Y C 2.189 178.095 175.900 0.010 0.000 1.154 121 Y CA 1.365 59.534 58.100 0.115 0.000 1.229 121 Y CB -0.465 38.097 38.460 0.169 0.000 0.980 121 Y HN 0.360 nan 8.280 nan 0.000 0.540 122 E N 0.253 120.108 120.200 -0.575 0.000 2.338 122 E HA -0.072 4.278 4.350 0.000 0.000 0.197 122 E C 2.004 178.524 176.600 -0.134 0.000 1.007 122 E CA 1.064 57.237 56.400 -0.378 0.000 0.849 122 E CB 0.017 29.468 29.700 -0.414 0.000 0.774 122 E HN 0.484 nan 8.360 nan 0.000 0.506 123 V N 1.443 121.318 119.914 -0.066 0.000 2.436 123 V HA -0.122 3.998 4.120 0.000 0.000 0.240 123 V C 2.251 178.294 176.094 -0.085 0.000 1.040 123 V CA 1.160 63.449 62.300 -0.018 0.000 1.052 123 V CB -0.249 31.624 31.823 0.083 0.000 0.707 123 V HN 0.315 nan 8.190 nan 0.000 0.469 124 I N 0.555 121.062 120.570 -0.106 0.000 2.830 124 I HA -0.129 4.042 4.170 0.000 0.000 0.263 124 I C 2.183 178.127 176.117 -0.289 0.000 1.230 124 I CA 1.548 62.769 61.300 -0.131 0.000 1.480 124 I CB -0.746 37.209 38.000 -0.076 0.000 1.095 124 I HN 0.530 nan 8.210 nan 0.000 0.455 125 E N 1.291 121.167 120.200 -0.541 0.000 2.401 125 E HA -0.187 4.163 4.350 0.000 0.000 0.199 125 E C 1.188 177.555 176.600 -0.389 0.000 1.023 125 E CA 0.823 56.598 56.400 -1.042 0.000 0.859 125 E CB -0.513 28.768 29.700 -0.699 0.000 0.780 125 E HN 0.551 nan 8.360 nan 0.000 0.523 126 N N 0.836 119.419 118.700 -0.195 0.000 2.409 126 N HA 0.017 4.757 4.740 0.000 0.000 0.179 126 N C 0.468 175.970 175.510 -0.013 0.000 1.032 126 N CA 0.529 53.535 53.050 -0.073 0.000 0.898 126 N CB 0.140 38.590 38.487 -0.061 0.000 0.971 126 N HN 0.280 nan 8.380 nan 0.000 0.441 127 L N 2.122 123.333 121.223 -0.020 0.000 2.437 127 L HA 0.151 4.491 4.340 0.000 0.000 0.243 127 L C 1.339 178.400 176.870 0.319 0.000 1.346 127 L CA -0.186 54.707 54.840 0.088 0.000 1.233 127 L CB -0.005 42.025 42.059 -0.049 0.000 1.436 127 L HN -0.057 nan 8.230 nan 0.000 0.416 128 K N 0.819 121.375 120.400 0.260 0.000 2.052 128 K HA -0.300 4.020 4.320 0.000 0.000 0.215 128 K C 1.760 178.558 176.600 0.330 0.000 1.053 128 K CA 2.051 58.503 56.287 0.275 0.000 0.934 128 K CB 0.026 32.643 32.500 0.195 0.000 0.717 128 K HN 0.524 nan 8.250 nan 0.000 0.450 129 E N 0.168 120.564 120.200 0.326 0.000 2.072 129 E HA -0.183 4.168 4.350 0.000 0.000 0.191 129 E C 1.961 178.787 176.600 0.377 0.000 0.985 129 E CA 0.801 57.366 56.400 0.275 0.000 0.801 129 E CB -0.093 29.703 29.700 0.160 0.000 0.750 129 E HN 0.257 nan 8.360 nan 0.000 0.452 130 F N 0.317 120.477 119.950 0.350 0.000 2.146 130 F HA -0.184 4.343 4.527 0.000 0.000 0.298 130 F C 2.023 178.109 175.800 0.476 0.000 1.096 130 F CA 1.533 59.762 58.000 0.382 0.000 1.275 130 F CB -0.616 38.618 39.000 0.390 0.000 1.008 130 F HN 0.112 nan 8.300 nan 0.000 0.480 131 Y N 0.247 120.704 120.300 0.262 0.000 2.128 131 Y HA -0.251 4.299 4.550 0.000 0.000 0.284 131 Y C 2.492 178.466 175.900 0.124 0.000 1.154 131 Y CA 1.653 59.844 58.100 0.152 0.000 1.149 131 Y CB -0.503 38.078 38.460 0.200 0.000 0.976 131 Y HN 0.098 nan 8.280 nan 0.000 0.505 132 A N -0.699 122.269 122.820 0.247 0.000 1.972 132 A HA -0.263 4.058 4.320 0.000 0.000 0.219 132 A C 2.001 179.675 177.584 0.150 0.000 1.169 132 A CA 1.623 53.745 52.037 0.142 0.000 0.635 132 A CB -1.438 17.661 19.000 0.165 0.000 0.810 132 A HN 0.790 nan 8.150 nan 0.000 0.446 133 Y N 1.400 121.726 120.300 0.044 0.000 2.200 133 Y HA -0.170 4.380 4.550 0.000 0.000 0.290 133 Y C 1.976 177.898 175.900 0.036 0.000 1.137 133 Y CA 1.870 60.006 58.100 0.061 0.000 1.163 133 Y CB -0.263 38.224 38.460 0.046 0.000 0.988 133 Y HN 0.402 nan 8.280 nan 0.000 0.518 134 I N -1.479 118.931 120.570 -0.266 0.000 2.439 134 I HA -0.121 4.049 4.170 0.000 0.000 0.251 134 I C 1.939 177.942 176.117 -0.190 0.000 1.139 134 I CA 1.302 62.414 61.300 -0.313 0.000 1.438 134 I CB -0.506 37.353 38.000 -0.234 0.000 1.085 134 I HN 0.055 nan 8.210 nan 0.000 0.427 135 K N 0.436 120.746 120.400 -0.150 0.000 2.097 135 K HA -0.173 4.148 4.320 0.000 0.000 0.205 135 K C 2.173 178.797 176.600 0.040 0.000 1.050 135 K CA 1.490 57.713 56.287 -0.106 0.000 0.938 135 K CB -0.422 31.979 32.500 -0.165 0.000 0.718 135 K HN 0.348 nan 8.250 nan 0.000 0.442 136 Y N 2.800 123.089 120.300 -0.018 0.000 2.145 136 Y HA -0.176 4.374 4.550 0.000 0.000 0.286 136 Y C 1.869 177.855 175.900 0.143 0.000 1.145 136 Y CA 1.359 59.530 58.100 0.118 0.000 1.148 136 Y CB -0.352 38.151 38.460 0.071 0.000 0.981 136 Y HN 0.076 nan 8.280 nan 0.000 0.507 137 N N 0.336 118.984 118.700 -0.087 0.000 2.120 137 N HA -0.190 4.550 4.740 0.000 0.000 0.188 137 N C 1.825 177.216 175.510 -0.199 0.000 1.024 137 N CA 1.532 54.482 53.050 -0.168 0.000 0.852 137 N CB -0.311 37.931 38.487 -0.409 0.000 1.003 137 N HN 0.477 nan 8.380 nan 0.000 0.424 138 E N 1.522 121.600 120.200 -0.202 0.000 2.007 138 E HA -0.073 4.277 4.350 0.000 0.000 0.194 138 E C 2.050 178.550 176.600 -0.168 0.000 0.999 138 E CA 1.112 57.398 56.400 -0.189 0.000 0.811 138 E CB -0.380 29.207 29.700 -0.189 0.000 0.762 138 E HN 0.274 nan 8.360 nan 0.000 0.450 139 I N -0.612 119.870 120.570 -0.148 0.000 2.163 139 I HA -0.275 3.895 4.170 0.000 0.000 0.243 139 I C 1.842 177.594 176.117 -0.609 0.000 1.085 139 I CA 1.485 62.569 61.300 -0.360 0.000 1.347 139 I CB -0.283 37.498 38.000 -0.366 0.000 1.044 139 I HN 0.221 nan 8.210 nan 0.000 0.408 140 Y N -1.615 118.348 120.300 -0.562 0.000 2.510 140 Y HA 0.078 4.628 4.550 0.000 0.000 0.273 140 Y C 1.333 176.549 175.900 -1.140 0.000 1.119 140 Y CA 0.395 57.958 58.100 -0.895 0.000 1.286 140 Y CB 0.229 37.949 38.460 -1.233 0.000 1.061 140 Y HN 0.022 nan 8.280 nan 0.000 0.542 141 F N -1.264 118.523 119.950 -0.271 0.000 2.798 141 F HA 0.219 4.746 4.527 0.000 0.000 0.328 141 F C 0.628 176.257 175.800 -0.285 0.000 1.098 141 F CA -0.570 57.264 58.000 -0.276 0.000 1.172 141 F CB -0.208 38.596 39.000 -0.326 0.000 1.072 141 F HN -0.057 nan 8.300 nan 0.000 0.555 142 N N 1.676 120.268 118.700 -0.179 0.000 2.740 142 N HA -0.219 4.522 4.740 0.000 0.000 0.248 142 N C -0.749 174.619 175.510 -0.237 0.000 1.062 142 N CA 0.231 53.164 53.050 -0.196 0.000 0.704 142 N CB -0.534 37.852 38.487 -0.168 0.000 0.968 142 N HN 0.302 nan 8.380 nan 0.000 0.547 143 K N 1.003 121.205 120.400 -0.330 0.000 2.244 143 K HA 0.429 4.750 4.320 0.000 0.000 0.260 143 K C -0.318 176.037 176.600 -0.409 0.000 0.951 143 K CA -0.540 55.436 56.287 -0.518 0.000 0.826 143 K CB 2.200 34.077 32.500 -1.038 0.000 1.108 143 K HN 0.204 nan 8.250 nan 0.000 0.433 144 R N 3.673 124.049 120.500 -0.206 0.000 2.686 144 R HA 0.388 4.728 4.340 0.000 0.000 0.283 144 R C -0.264 176.238 176.300 0.338 0.000 0.978 144 R CA -0.709 55.363 56.100 -0.047 0.000 0.897 144 R CB 1.108 31.210 30.300 -0.331 0.000 1.192 144 R HN 0.752 nan 8.270 nan 0.000 0.457 145 I N 0.630 121.469 120.570 0.447 0.000 2.720 145 I HA 0.338 4.508 4.170 0.000 0.000 0.287 145 I C 0.441 176.885 176.117 0.545 0.000 1.090 145 I CA -0.570 60.998 61.300 0.448 0.000 1.384 145 I CB 1.337 39.567 38.000 0.382 0.000 1.420 145 I HN 0.676 nan 8.210 nan 0.000 0.575 146 T N 1.265 116.051 114.554 0.386 0.000 2.847 146 T HA 0.231 4.581 4.350 0.000 0.000 0.279 146 T C 1.073 175.882 174.700 0.182 0.000 0.984 146 T CA -0.309 61.895 62.100 0.174 0.000 0.988 146 T CB 1.387 70.262 68.868 0.011 0.000 1.040 146 T HN 0.698 nan 8.240 nan 0.000 0.528 147 S N 0.959 116.708 115.700 0.082 0.000 2.387 147 S HA -0.075 4.395 4.470 0.000 0.000 0.230 147 S C 2.331 176.935 174.600 0.007 0.000 1.035 147 S CA 1.502 59.732 58.200 0.051 0.000 1.014 147 S CB -1.154 62.044 63.200 -0.003 0.000 0.836 147 S HN 0.957 nan 8.310 nan 0.000 0.466 148 G N 1.155 109.948 108.800 -0.013 0.000 2.418 148 G HA2 -0.153 3.807 3.960 0.000 0.000 0.217 148 G HA3 -0.153 3.807 3.960 0.000 0.000 0.217 148 G C 1.433 176.300 174.900 -0.055 0.000 1.158 148 G CA 1.020 46.083 45.100 -0.063 0.000 0.771 148 G HN 0.452 nan 8.290 nan 0.000 0.545 149 V N -0.303 119.627 119.914 0.027 0.000 2.427 149 V HA -0.164 3.956 4.120 0.000 0.000 0.248 149 V C 2.250 178.381 176.094 0.062 0.000 1.051 149 V CA 1.610 63.934 62.300 0.041 0.000 1.048 149 V CB -0.690 31.211 31.823 0.129 0.000 0.666 149 V HN 0.474 nan 8.190 nan 0.000 0.456 150 Y N 0.283 120.592 120.300 0.015 0.000 2.181 150 Y HA -0.272 4.279 4.550 0.000 0.000 0.288 150 Y C 2.530 178.303 175.900 -0.213 0.000 1.146 150 Y CA 1.991 60.086 58.100 -0.009 0.000 1.164 150 Y CB -0.156 38.292 38.460 -0.020 0.000 0.982 150 Y HN 0.143 nan 8.280 nan 0.000 0.515 151 M N -1.577 117.903 119.600 -0.201 0.000 2.159 151 M HA -0.270 4.210 4.480 0.000 0.000 0.263 151 M C 2.223 178.372 176.300 -0.252 0.000 1.063 151 M CA 1.345 56.336 55.300 -0.515 0.000 1.110 151 M CB -0.664 31.573 32.600 -0.605 0.000 1.374 151 M HN 0.390 nan 8.290 nan 0.000 0.411 152 C N 0.252 119.427 119.300 -0.208 0.000 2.432 152 C HA -0.110 4.350 4.460 0.000 0.000 0.277 152 C C 3.089 177.937 174.990 -0.236 0.000 1.249 152 C CA 1.120 60.013 59.018 -0.210 0.000 1.725 152 C CB -1.231 26.375 27.740 -0.222 0.000 2.028 152 C HN 0.648 nan 8.230 nan 0.000 0.477 153 A N 0.566 123.213 122.820 -0.288 0.000 1.902 153 A HA -0.117 4.203 4.320 0.000 0.000 0.217 153 A C 2.047 179.467 177.584 -0.273 0.000 1.181 153 A CA 1.554 53.379 52.037 -0.353 0.000 0.623 153 A CB -0.544 18.289 19.000 -0.278 0.000 0.818 153 A HN 0.499 nan 8.150 nan 0.000 0.443 154 I N -0.096 120.314 120.570 -0.267 0.000 2.226 154 I HA -0.267 3.903 4.170 0.000 0.000 0.245 154 I C 2.965 179.107 176.117 0.042 0.000 1.100 154 I CA 1.538 62.743 61.300 -0.160 0.000 1.374 154 I CB -1.495 36.379 38.000 -0.210 0.000 1.057 154 I HN 0.387 nan 8.210 nan 0.000 0.413 155 A N 1.081 123.976 122.820 0.124 0.000 1.902 155 A HA -0.181 4.139 4.320 0.000 0.000 0.217 155 A C 2.359 180.049 177.584 0.176 0.000 1.181 155 A CA 1.433 53.614 52.037 0.240 0.000 0.623 155 A CB -0.732 18.206 19.000 -0.103 0.000 0.818 155 A HN 0.372 nan 8.150 nan 0.000 0.443 156 I N -0.319 120.232 120.570 -0.032 0.000 2.179 156 I HA -0.270 3.900 4.170 0.000 0.000 0.242 156 I C 2.938 178.969 176.117 -0.143 0.000 1.088 156 I CA 1.109 62.343 61.300 -0.110 0.000 1.357 156 I CB -0.377 37.468 38.000 -0.259 0.000 1.051 156 I HN 0.356 nan 8.210 nan 0.000 0.409 157 A N 0.333 123.046 122.820 -0.177 0.000 2.019 157 A HA -0.148 4.173 4.320 0.000 0.000 0.219 157 A C 2.064 179.617 177.584 -0.053 0.000 1.164 157 A CA 1.323 53.266 52.037 -0.157 0.000 0.644 157 A CB -0.445 18.465 19.000 -0.149 0.000 0.805 157 A HN 0.318 nan 8.150 nan 0.000 0.449 158 L N -1.931 119.306 121.223 0.023 0.000 2.418 158 L HA 0.219 4.559 4.340 0.000 0.000 0.218 158 L C 1.814 178.651 176.870 -0.055 0.000 1.125 158 L CA 1.482 56.353 54.840 0.052 0.000 0.835 158 L CB -0.458 41.728 42.059 0.211 0.000 0.953 158 L HN 0.647 nan 8.230 nan 0.000 0.454 159 G N -3.018 105.744 108.800 -0.063 0.000 2.205 159 G HA2 -0.243 3.717 3.960 0.000 0.000 0.180 159 G HA3 -0.243 3.717 3.960 0.000 0.000 0.180 159 G C 0.065 174.874 174.900 -0.153 0.000 1.004 159 G CA -0.472 44.553 45.100 -0.124 0.000 0.670 159 G HN 0.194 nan 8.290 nan 0.000 0.496 160 Y N 1.145 121.425 120.300 -0.034 0.000 2.411 160 Y HA 0.468 5.018 4.550 0.000 0.000 0.333 160 Y C 1.631 177.501 175.900 -0.049 0.000 1.186 160 Y CA 0.237 58.310 58.100 -0.045 0.000 1.381 160 Y CB 0.913 39.317 38.460 -0.094 0.000 1.273 160 Y HN -0.083 nan 8.280 nan 0.000 0.546 161 K N 0.290 120.762 120.400 0.120 0.000 2.399 161 K HA 0.190 4.510 4.320 0.000 0.000 0.196 161 K C -0.212 176.400 176.600 0.020 0.000 1.103 161 K CA 0.357 56.675 56.287 0.052 0.000 0.986 161 K CB 0.503 33.028 32.500 0.042 0.000 0.952 161 K HN 0.502 nan 8.250 nan 0.000 0.541 162 T N 2.169 116.749 114.554 0.043 0.000 2.840 162 T HA 0.566 4.916 4.350 0.000 0.000 0.287 162 T C -0.077 174.541 174.700 -0.137 0.000 0.991 162 T CA -0.484 61.585 62.100 -0.051 0.000 0.964 162 T CB 1.658 70.555 68.868 0.050 0.000 0.954 162 T HN -0.099 nan 8.240 nan 0.000 0.438 163 I N 3.124 123.512 120.570 -0.302 0.000 2.404 163 I HA 0.436 4.606 4.170 0.000 0.000 0.293 163 I C -1.087 174.771 176.117 -0.431 0.000 0.992 163 I CA -1.030 60.091 61.300 -0.299 0.000 1.149 163 I CB 1.388 39.220 38.000 -0.279 0.000 1.315 163 I HN 0.612 nan 8.210 nan 0.000 0.446 164 Y N 6.210 126.441 120.300 -0.115 0.000 2.328 164 Y HA 0.542 5.093 4.550 0.000 0.000 0.333 164 Y C -0.296 175.504 175.900 -0.167 0.000 0.958 164 Y CA -0.648 57.396 58.100 -0.094 0.000 1.167 164 Y CB 1.316 39.701 38.460 -0.125 0.000 1.151 164 Y HN 0.277 nan 8.280 nan 0.000 0.470 165 L N 4.525 125.713 121.223 -0.058 0.000 2.334 165 L HA 0.803 5.143 4.340 0.000 0.000 0.275 165 L C -0.283 176.520 176.870 -0.111 0.000 1.036 165 L CA -0.800 53.966 54.840 -0.124 0.000 0.807 165 L CB 1.314 43.250 42.059 -0.206 0.000 1.231 165 L HN 0.833 nan 8.230 nan 0.000 0.438 166 C N -0.851 118.370 119.300 -0.133 0.000 3.307 166 C HA 0.764 5.225 4.460 0.000 0.000 0.333 166 C C 0.805 175.706 174.990 -0.148 0.000 1.291 166 C CA -0.147 58.782 59.018 -0.147 0.000 1.273 166 C CB 0.962 28.602 27.740 -0.167 0.000 1.580 166 C HN 1.160 nan 8.230 nan 0.000 0.481 167 G N 1.066 109.768 108.800 -0.164 0.000 2.184 167 G HA2 -0.173 3.787 3.960 0.000 0.000 0.264 167 G HA3 -0.173 3.787 3.960 0.000 0.000 0.264 167 G C -0.208 174.582 174.900 -0.183 0.000 0.975 167 G CA 0.561 45.567 45.100 -0.157 0.000 0.642 167 G HN 1.146 nan 8.290 nan 0.000 0.536 168 I N 2.152 122.587 120.570 -0.226 0.000 2.287 168 I HA 0.417 4.587 4.170 0.000 0.000 0.290 168 I C -0.298 175.478 176.117 -0.568 0.000 1.069 168 I CA -0.459 60.652 61.300 -0.316 0.000 1.237 168 I CB 0.230 38.076 38.000 -0.258 0.000 1.418 168 I HN 0.048 nan 8.210 nan 0.000 0.481 169 D N 6.840 126.894 120.400 -0.577 0.000 2.490 169 D HA 0.819 5.459 4.640 0.000 0.000 0.232 169 D C -0.563 175.382 176.300 -0.592 0.000 1.053 169 D CA -0.041 53.557 54.000 -0.668 0.000 0.914 169 D CB 2.224 42.850 40.800 -0.290 0.000 1.431 169 D HN 0.238 nan 8.370 nan 0.000 0.483 183 S N 0.411 116.277 115.700 0.277 0.000 2.803 183 S HA 0.085 4.555 4.470 0.000 0.000 0.228 183 S C 1.286 175.982 174.600 0.159 0.000 0.953 183 S CA 0.772 59.107 58.200 0.225 0.000 0.983 183 S CB -0.633 62.652 63.200 0.143 0.000 0.784 183 S HN 0.692 nan 8.310 nan 0.000 0.498 184 T N 2.234 116.863 114.554 0.124 0.000 2.777 184 T HA -0.102 4.248 4.350 0.000 0.000 0.266 184 T C 1.616 176.367 174.700 0.085 0.000 1.040 184 T CA 1.791 63.941 62.100 0.083 0.000 1.141 184 T CB -0.708 68.189 68.868 0.048 0.000 0.868 184 T HN 0.688 nan 8.240 nan 0.000 0.444 185 N N -0.119 118.636 118.700 0.092 0.000 2.331 185 N HA 0.072 4.813 4.740 0.000 0.000 0.180 185 N C 1.834 177.414 175.510 0.116 0.000 1.019 185 N CA 0.882 53.983 53.050 0.084 0.000 0.881 185 N CB -0.091 38.442 38.487 0.076 0.000 0.972 185 N HN 0.430 nan 8.380 nan 0.000 0.435 186 I N 1.272 121.948 120.570 0.177 0.000 2.315 186 I HA -0.220 3.951 4.170 0.000 0.000 0.248 186 I C 1.925 178.197 176.117 0.257 0.000 1.117 186 I CA 1.089 62.539 61.300 0.251 0.000 1.404 186 I CB -0.098 38.059 38.000 0.261 0.000 1.071 186 I HN 0.065 nan 8.210 nan 0.000 0.419 187 K N 0.465 120.968 120.400 0.173 0.000 2.148 187 K HA -0.129 4.191 4.320 0.000 0.000 0.204 187 K C 2.123 178.791 176.600 0.113 0.000 1.050 187 K CA 1.962 58.336 56.287 0.145 0.000 0.942 187 K CB -0.283 32.277 32.500 0.100 0.000 0.724 187 K HN 0.478 nan 8.250 nan 0.000 0.446 188 T N -0.648 113.952 114.554 0.077 0.000 2.942 188 T HA 0.024 4.374 4.350 0.000 0.000 0.265 188 T C 1.943 176.639 174.700 -0.006 0.000 1.062 188 T CA 0.544 62.665 62.100 0.036 0.000 1.139 188 T CB -0.216 68.666 68.868 0.024 0.000 0.883 188 T HN 0.051 nan 8.240 nan 0.000 0.468 189 I N -0.460 120.089 120.570 -0.034 0.000 2.286 189 I HA 0.090 4.260 4.170 0.000 0.000 0.245 189 I C 0.172 176.049 176.117 -0.401 0.000 1.104 189 I CA 0.983 62.138 61.300 -0.241 0.000 1.397 189 I CB -0.028 37.779 38.000 -0.323 0.000 1.072 189 I HN 0.173 nan 8.210 nan 0.000 0.417 190 F N 2.475 122.450 119.950 0.042 0.000 2.363 190 F HA 0.314 4.841 4.527 0.001 0.000 0.366 190 F C -2.152 173.666 175.800 0.030 0.000 1.083 190 F CA -2.446 55.576 58.000 0.036 0.000 1.176 190 F CB 0.372 39.394 39.000 0.036 0.000 1.432 190 F HN -0.141 nan 8.300 nan 0.000 0.482 191 P HA 0.304 nan 4.420 nan 0.000 0.268 191 P C 0.184 177.545 177.300 0.103 0.000 1.282 191 P CA 0.569 63.729 63.100 0.101 0.000 0.880 191 P CB 0.935 32.671 31.700 0.059 0.000 0.971 192 G N 3.170 112.027 108.800 0.096 0.000 2.334 192 G HA2 0.138 4.099 3.960 0.000 0.000 0.566 192 G HA3 0.138 4.099 3.960 0.000 0.000 0.566 192 G C -0.621 174.317 174.900 0.062 0.000 1.413 192 G CA -0.688 44.454 45.100 0.070 0.000 0.993 192 G HN 0.563 nan 8.290 nan 0.000 0.642 201 C N -0.838 118.386 119.300 -0.126 0.000 2.780 201 C HA 0.419 4.880 4.460 0.000 0.000 0.267 201 C C 0.727 175.566 174.990 -0.252 0.000 1.266 201 C CA -0.296 58.581 59.018 -0.236 0.000 1.709 201 C CB -1.938 25.607 27.740 -0.325 0.000 1.975 201 C HN 0.305 nan 8.230 nan 0.000 0.582 202 H N 1.703 120.793 119.070 0.032 0.000 2.472 202 H HA 0.643 5.199 4.556 0.000 0.000 0.335 202 H C 0.188 175.557 175.328 0.068 0.000 1.136 202 H CA 1.012 57.113 56.048 0.087 0.000 1.264 202 H CB 1.308 31.128 29.762 0.096 0.000 1.486 202 H HN 0.530 nan 8.280 nan 0.000 0.517 203 S N 0.737 116.573 115.700 0.226 0.000 2.543 203 S HA 0.152 4.623 4.470 0.000 0.000 0.274 203 S C 0.574 175.173 174.600 -0.002 0.000 1.149 203 S CA -1.169 57.086 58.200 0.092 0.000 0.866 203 S CB 1.973 65.204 63.200 0.053 0.000 1.111 203 S HN 0.793 nan 8.310 nan 0.000 0.457 204 K N 1.113 121.393 120.400 -0.200 0.000 2.063 204 K HA -0.176 4.145 4.320 0.000 0.000 0.208 204 K C 1.627 177.979 176.600 -0.414 0.000 1.048 204 K CA 2.219 58.127 56.287 -0.630 0.000 0.928 204 K CB -0.292 31.708 32.500 -0.834 0.000 0.713 204 K HN 0.748 nan 8.250 nan 0.000 0.442 205 E N 0.066 120.139 120.200 -0.212 0.000 2.072 205 E HA -0.236 4.114 4.350 0.000 0.000 0.191 205 E C 2.072 178.681 176.600 0.014 0.000 0.985 205 E CA 1.126 57.456 56.400 -0.117 0.000 0.801 205 E CB -0.975 28.689 29.700 -0.060 0.000 0.750 205 E HN 0.436 nan 8.360 nan 0.000 0.452 206 Y N 2.575 122.844 120.300 -0.051 0.000 2.200 206 Y HA -0.157 4.393 4.550 0.000 0.000 0.290 206 Y C 1.670 177.623 175.900 0.088 0.000 1.137 206 Y CA 1.631 59.745 58.100 0.024 0.000 1.163 206 Y CB -0.421 38.050 38.460 0.017 0.000 0.988 206 Y HN -0.097 nan 8.280 nan 0.000 0.518 207 D N -0.024 120.371 120.400 -0.007 0.000 2.106 207 D HA -0.208 4.433 4.640 0.000 0.000 0.191 207 D C 2.292 178.598 176.300 0.009 0.000 0.997 207 D CA 1.745 55.738 54.000 -0.012 0.000 0.834 207 D CB -0.276 40.584 40.800 0.100 0.000 0.956 207 D HN 0.263 nan 8.370 nan 0.000 0.448 208 I N 0.976 121.540 120.570 -0.009 0.000 2.163 208 I HA -0.202 3.968 4.170 0.000 0.000 0.243 208 I C 2.363 178.523 176.117 0.070 0.000 1.085 208 I CA 1.116 62.453 61.300 0.062 0.000 1.347 208 I CB -1.185 36.711 38.000 -0.172 0.000 1.044 208 I HN 0.199 nan 8.210 nan 0.000 0.408 209 E N 1.100 121.308 120.200 0.015 0.000 2.085 209 E HA -0.228 4.122 4.350 0.000 0.000 0.194 209 E C 2.255 178.893 176.600 0.063 0.000 0.994 209 E CA 1.625 58.054 56.400 0.048 0.000 0.801 209 E CB 0.080 29.849 29.700 0.116 0.000 0.743 209 E HN 0.444 nan 8.360 nan 0.000 0.453 210 A N 0.855 123.694 122.820 0.031 0.000 1.930 210 A HA -0.108 4.213 4.320 0.000 0.000 0.217 210 A C 2.195 179.850 177.584 0.119 0.000 1.175 210 A CA 0.874 53.006 52.037 0.159 0.000 0.627 210 A CB -0.488 18.562 19.000 0.082 0.000 0.815 210 A HN 0.298 nan 8.150 nan 0.000 0.443 211 L N -0.855 120.416 121.223 0.081 0.000 2.056 211 L HA -0.170 4.170 4.340 0.000 0.000 0.207 211 L C 2.534 179.465 176.870 0.102 0.000 1.078 211 L CA 1.595 56.467 54.840 0.053 0.000 0.749 211 L CB -0.326 41.788 42.059 0.092 0.000 0.901 211 L HN 0.329 nan 8.230 nan 0.000 0.433 212 K N -0.407 120.082 120.400 0.148 0.000 2.097 212 K HA -0.197 4.123 4.320 0.000 0.000 0.206 212 K C 1.946 178.542 176.600 -0.007 0.000 1.049 212 K CA 1.028 57.361 56.287 0.077 0.000 0.933 212 K CB -0.200 32.309 32.500 0.015 0.000 0.717 212 K HN 0.066 nan 8.250 nan 0.000 0.442 213 L N 1.304 122.507 121.223 -0.034 0.000 2.027 213 L HA -0.106 4.234 4.340 0.000 0.000 0.206 213 L C 1.811 178.629 176.870 -0.087 0.000 1.074 213 L CA 1.484 56.267 54.840 -0.096 0.000 0.745 213 L CB -0.342 41.597 42.059 -0.199 0.000 0.898 213 L HN 0.125 nan 8.230 nan 0.000 0.433 214 L N -0.441 120.719 121.223 -0.105 0.000 2.079 214 L HA -0.278 4.062 4.340 0.000 0.000 0.210 214 L C 2.662 179.519 176.870 -0.020 0.000 1.081 214 L CA 1.757 56.528 54.840 -0.116 0.000 0.752 214 L CB -0.602 41.268 42.059 -0.315 0.000 0.896 214 L HN 0.349 nan 8.230 nan 0.000 0.433 215 K N 0.082 120.453 120.400 -0.047 0.000 2.001 215 K HA -0.177 4.143 4.320 0.000 0.000 0.208 215 K C 2.318 178.881 176.600 -0.062 0.000 1.048 215 K CA 1.816 58.078 56.287 -0.042 0.000 0.932 215 K CB -0.023 32.468 32.500 -0.016 0.000 0.715 215 K HN 0.354 nan 8.250 nan 0.000 0.437 216 S N 0.315 115.966 115.700 -0.082 0.000 2.428 216 S HA -0.060 4.410 4.470 0.000 0.000 0.230 216 S C 1.977 176.477 174.600 -0.167 0.000 1.014 216 S CA 0.796 58.934 58.200 -0.104 0.000 0.957 216 S CB -0.365 62.780 63.200 -0.093 0.000 0.784 216 S HN 0.306 nan 8.310 nan 0.000 0.499 217 I N -0.646 119.764 120.570 -0.265 0.000 2.400 217 I HA 0.010 4.180 4.170 0.000 0.000 0.248 217 I C 1.385 177.117 176.117 -0.641 0.000 1.109 217 I CA 1.002 61.994 61.300 -0.512 0.000 1.425 217 I CB -0.175 37.337 38.000 -0.813 0.000 1.094 217 I HN 0.241 nan 8.210 nan 0.000 0.425 218 Y N 0.993 121.255 120.300 -0.064 0.000 2.485 218 Y HA 0.204 4.755 4.550 0.000 0.000 0.260 218 Y C 0.067 175.933 175.900 -0.056 0.000 1.173 218 Y CA -1.006 57.059 58.100 -0.059 0.000 1.252 218 Y CB -0.365 38.047 38.460 -0.080 0.000 1.123 218 Y HN -0.074 nan 8.280 nan 0.000 0.524 219 K N 0.108 120.508 120.400 0.001 0.000 4.418 219 K HA -0.136 4.184 4.320 0.000 0.000 0.285 219 K C -0.677 175.924 176.600 0.002 0.000 0.874 219 K CA 0.813 57.094 56.287 -0.009 0.000 0.844 219 K CB -1.782 30.713 32.500 -0.009 0.000 1.691 219 K HN 0.261 nan 8.250 nan 0.000 0.433 220 V N -2.310 117.592 119.914 -0.020 0.000 3.141 220 V HA 0.657 4.777 4.120 0.000 0.000 0.312 220 V C -0.074 175.956 176.094 -0.106 0.000 1.157 220 V CA -1.253 61.021 62.300 -0.044 0.000 1.041 220 V CB 2.653 34.450 31.823 -0.043 0.000 1.071 220 V HN 0.386 nan 8.190 nan 0.000 0.441 221 N N 0.777 119.382 118.700 -0.158 0.000 2.405 221 N HA 0.783 5.523 4.740 0.000 0.000 0.299 221 N C -1.155 174.084 175.510 -0.451 0.000 1.075 221 N CA -0.545 52.314 53.050 -0.320 0.000 0.884 221 N CB 2.020 40.319 38.487 -0.314 0.000 1.194 221 N HN 0.732 nan 8.380 nan 0.000 0.491 222 I N 2.585 122.817 120.570 -0.564 0.000 2.439 222 I HA 0.321 4.491 4.170 0.000 0.000 0.285 222 I C -1.209 174.573 176.117 -0.559 0.000 1.021 222 I CA -0.630 60.372 61.300 -0.497 0.000 1.091 222 I CB 0.700 38.495 38.000 -0.343 0.000 1.242 222 I HN 0.413 nan 8.210 nan 0.000 0.439 223 Y N 3.910 124.050 120.300 -0.267 0.000 2.549 223 Y HA 0.776 5.326 4.550 0.000 0.000 0.339 223 Y C 0.465 176.313 175.900 -0.087 0.000 1.053 223 Y CA -0.833 57.185 58.100 -0.136 0.000 1.105 223 Y CB 1.746 40.096 38.460 -0.183 0.000 1.258 223 Y HN 0.549 nan 8.280 nan 0.000 0.478 224 A N 1.239 124.173 122.820 0.190 0.000 2.294 224 A HA 0.711 5.031 4.320 0.000 0.000 0.330 224 A C -0.175 177.458 177.584 0.081 0.000 1.133 224 A CA -0.471 51.623 52.037 0.094 0.000 0.836 224 A CB 0.613 19.684 19.000 0.119 0.000 1.190 224 A HN 0.933 nan 8.150 nan 0.000 0.492 225 L N -0.287 120.934 121.223 -0.003 0.000 2.878 225 L HA 0.147 4.487 4.340 0.000 0.000 0.253 225 L C -0.462 176.339 176.870 -0.115 0.000 1.135 225 L CA 0.103 54.905 54.840 -0.063 0.000 0.943 225 L CB 0.695 42.677 42.059 -0.129 0.000 1.307 225 L HN 0.629 nan 8.230 nan 0.000 0.545 226 C N 0.798 120.040 119.300 -0.096 0.000 2.239 226 C HA 0.227 4.687 4.460 0.000 0.000 0.323 226 C C 1.230 176.184 174.990 -0.061 0.000 1.205 226 C CA -1.120 57.834 59.018 -0.107 0.000 1.584 226 C CB 0.436 28.101 27.740 -0.125 0.000 2.201 226 C HN 0.351 nan 8.230 nan 0.000 0.475 227 D N 1.284 121.650 120.400 -0.057 0.000 2.133 227 D HA -0.130 4.511 4.640 0.000 0.000 0.195 227 D C 0.574 176.859 176.300 -0.024 0.000 0.997 227 D CA 1.702 55.683 54.000 -0.031 0.000 0.840 227 D CB -0.026 40.756 40.800 -0.031 0.000 0.947 227 D HN 0.651 nan 8.370 nan 0.000 0.452 228 D N -0.657 119.723 120.400 -0.033 0.000 2.722 228 D HA 0.137 4.777 4.640 0.000 0.000 0.239 228 D C -0.441 175.844 176.300 -0.025 0.000 1.249 228 D CA -0.123 53.863 54.000 -0.024 0.000 0.830 228 D CB 0.199 40.985 40.800 -0.024 0.000 1.025 228 D HN 0.039 nan 8.370 nan 0.000 0.486 229 S N -0.896 114.790 115.700 -0.024 0.000 2.549 229 S HA 0.331 4.801 4.470 0.000 0.000 0.297 229 S C 1.031 175.650 174.600 0.030 0.000 1.115 229 S CA -0.758 57.427 58.200 -0.026 0.000 1.059 229 S CB 1.589 64.750 63.200 -0.064 0.000 1.046 229 S HN -0.094 nan 8.310 nan 0.000 0.506 230 I N 2.013 122.624 120.570 0.069 0.000 2.335 230 I HA -0.133 4.037 4.170 0.000 0.000 0.251 230 I C 2.291 178.598 176.117 0.317 0.000 1.129 230 I CA 0.850 62.273 61.300 0.204 0.000 1.402 230 I CB -0.556 37.667 38.000 0.371 0.000 1.069 230 I HN 0.676 nan 8.210 nan 0.000 0.424 231 L N 0.858 122.228 121.223 0.245 0.000 2.079 231 L HA -0.194 4.146 4.340 0.000 0.000 0.210 231 L C 2.476 179.538 176.870 0.320 0.000 1.081 231 L CA 2.272 57.322 54.840 0.350 0.000 0.752 231 L CB -1.036 41.086 42.059 0.106 0.000 0.896 231 L HN 0.323 nan 8.230 nan 0.000 0.433 232 A N -0.248 122.665 122.820 0.156 0.000 2.125 232 A HA -0.178 4.143 4.320 0.000 0.000 0.219 232 A C 1.721 179.324 177.584 0.033 0.000 1.156 232 A CA 1.301 53.400 52.037 0.104 0.000 0.671 232 A CB -0.514 18.514 19.000 0.046 0.000 0.794 232 A HN 0.590 nan 8.150 nan 0.000 0.459 233 N N -0.668 118.003 118.700 -0.049 0.000 2.515 233 N HA -0.041 4.700 4.740 0.000 0.000 0.185 233 N C 0.822 176.031 175.510 -0.502 0.000 1.109 233 N CA 0.791 53.678 53.050 -0.271 0.000 0.903 233 N CB -0.141 38.127 38.487 -0.365 0.000 0.969 233 N HN 0.666 nan 8.380 nan 0.000 0.450 234 H N -1.692 117.368 119.070 -0.017 0.000 2.927 234 H HA 0.236 4.792 4.556 0.000 0.000 0.255 234 H C -0.257 174.696 175.328 -0.625 0.000 0.974 234 H CA 0.152 56.033 56.048 -0.279 0.000 1.199 234 H CB 0.687 30.313 29.762 -0.226 0.000 1.447 234 H HN 0.008 nan 8.280 nan 0.000 0.467 235 F N 2.247 122.253 119.950 0.093 0.000 2.551 235 F HA 0.384 4.911 4.527 0.000 0.000 0.316 235 F C -2.172 173.646 175.800 0.031 0.000 1.089 235 F CA -2.791 55.225 58.000 0.028 0.000 0.915 235 F CB 1.717 40.719 39.000 0.004 0.000 1.186 235 F HN -0.192 nan 8.300 nan 0.000 0.456 236 P HA 0.109 nan 4.420 nan 0.000 0.271 236 P C -0.475 176.985 177.300 0.268 0.000 1.226 236 P CA 0.043 63.256 63.100 0.187 0.000 0.765 236 P CB 0.811 32.627 31.700 0.194 0.000 0.835 237 L N 2.025 123.347 121.223 0.164 0.000 2.514 237 L HA 0.019 4.359 4.340 0.000 0.000 0.280 237 L C 1.534 178.471 176.870 0.111 0.000 1.223 237 L CA 0.259 55.174 54.840 0.124 0.000 0.864 237 L CB -0.034 42.058 42.059 0.054 0.000 1.118 237 L HN 0.484 nan 8.230 nan 0.000 0.494 238 S N 2.806 118.542 115.700 0.059 0.000 2.579 238 S HA 0.211 4.681 4.470 0.000 0.000 0.275 238 S C 0.254 174.788 174.600 -0.110 0.000 1.345 238 S CA -0.901 57.214 58.200 -0.143 0.000 1.031 238 S CB 0.328 63.529 63.200 0.002 0.000 0.892 238 S HN 0.282 nan 8.310 nan 0.000 0.529 239 I N 4.295 124.767 120.570 -0.164 0.000 2.648 239 I HA 0.019 4.189 4.170 0.000 0.000 0.284 239 I C 0.916 176.998 176.117 -0.058 0.000 1.153 239 I CA 0.067 61.316 61.300 -0.085 0.000 1.426 239 I CB -0.348 37.604 38.000 -0.080 0.000 1.381 239 I HN 0.644 nan 8.210 nan 0.000 0.571 240 N N 7.587 126.267 118.700 -0.033 0.000 2.406 240 N HA 0.032 4.772 4.740 0.000 0.000 0.269 240 N C 0.481 175.983 175.510 -0.014 0.000 1.210 240 N CA -0.107 52.931 53.050 -0.021 0.000 0.966 240 N CB 0.126 38.608 38.487 -0.009 0.000 1.293 240 N HN 0.567 nan 8.380 nan 0.000 0.491 241 I N -0.001 120.559 120.570 -0.015 0.000 3.864 241 I HA 0.228 4.398 4.170 0.000 0.000 0.326 241 I C 0.436 176.559 176.117 0.010 0.000 1.444 241 I CA -0.357 60.940 61.300 -0.005 0.000 1.195 241 I CB -0.686 37.308 38.000 -0.010 0.000 1.124 241 I HN 0.518 nan 8.210 nan 0.000 0.407 242 N N 2.444 121.154 118.700 0.016 0.000 2.721 242 N HA -0.264 4.476 4.740 0.000 0.000 0.249 242 N C -0.030 175.507 175.510 0.044 0.000 1.072 242 N CA 0.358 53.426 53.050 0.030 0.000 0.710 242 N CB -0.891 37.611 38.487 0.025 0.000 0.993 242 N HN 0.775 nan 8.380 nan 0.000 0.547 243 N N 0.867 119.598 118.700 0.052 0.000 2.482 243 N HA 0.126 4.866 4.740 0.000 0.000 0.260 243 N C -0.378 175.203 175.510 0.119 0.000 1.236 243 N CA 0.127 53.225 53.050 0.080 0.000 0.938 243 N CB 0.640 39.177 38.487 0.082 0.000 1.128 243 N HN 0.423 nan 8.380 nan 0.000 0.448 244 N N 0.452 119.231 118.700 0.133 0.000 2.402 244 N HA 0.588 5.328 4.740 0.000 0.000 0.294 244 N C -1.716 173.928 175.510 0.223 0.000 1.203 244 N CA -0.717 52.420 53.050 0.144 0.000 0.838 244 N CB 1.168 39.700 38.487 0.075 0.000 1.306 244 N HN 0.445 nan 8.380 nan 0.000 0.510 245 F N -0.532 119.388 119.950 -0.050 0.000 2.604 245 F HA 0.418 4.945 4.527 0.000 0.000 0.316 245 F C -1.321 174.351 175.800 -0.214 0.000 1.136 245 F CA -0.401 57.497 58.000 -0.170 0.000 0.989 245 F CB 2.134 40.875 39.000 -0.432 0.000 1.258 245 F HN 0.508 nan 8.300 nan 0.000 0.451 246 T N 6.948 121.040 114.554 -0.770 0.000 2.747 246 T HA 0.313 4.663 4.350 0.000 0.000 0.301 246 T C -0.651 173.663 174.700 -0.643 0.000 0.952 246 T CA -0.233 61.555 62.100 -0.520 0.000 0.983 246 T CB 0.394 69.036 68.868 -0.375 0.000 0.930 246 T HN 0.461 nan 8.240 nan 0.000 0.494 247 L N 4.407 125.478 121.223 -0.254 0.000 2.342 247 L HA 0.396 4.736 4.340 0.000 0.000 0.285 247 L C 0.193 177.031 176.870 -0.053 0.000 1.095 247 L CA -0.222 54.587 54.840 -0.051 0.000 0.843 247 L CB 0.099 42.205 42.059 0.079 0.000 1.201 247 L HN 0.484 nan 8.230 nan 0.000 0.445 248 E N 3.024 123.213 120.200 -0.018 0.000 2.227 248 E HA 0.295 4.645 4.350 0.000 0.000 0.282 248 E C -0.558 176.064 176.600 0.037 0.000 1.015 248 E CA -0.296 56.132 56.400 0.047 0.000 0.823 248 E CB 0.640 30.423 29.700 0.138 0.000 1.081 248 E HN 0.624 nan 8.360 nan 0.000 0.396 249 N N 2.640 121.329 118.700 -0.017 0.000 2.513 249 N HA 0.116 4.856 4.740 0.000 0.000 0.274 249 N C -0.717 174.709 175.510 -0.141 0.000 1.189 249 N CA -0.301 52.689 53.050 -0.100 0.000 0.975 249 N CB 0.626 39.078 38.487 -0.058 0.000 1.157 249 N HN 0.239 nan 8.380 nan 0.000 0.465 250 K N 1.059 121.293 120.400 -0.276 0.000 2.237 250 K HA 0.046 4.366 4.320 0.000 0.000 0.270 250 K C -0.121 176.426 176.600 -0.088 0.000 1.015 250 K CA -0.201 55.901 56.287 -0.309 0.000 0.949 250 K CB 0.388 32.685 32.500 -0.339 0.000 0.976 250 K HN 0.614 nan 8.250 nan 0.000 0.472 251 H N 1.442 120.460 119.070 -0.086 0.000 2.757 251 H HA 0.012 4.568 4.556 0.000 0.000 0.370 251 H C 1.057 176.357 175.328 -0.047 0.000 1.172 251 H CA 0.955 56.978 56.048 -0.042 0.000 1.426 251 H CB 0.536 30.289 29.762 -0.016 0.000 1.438 251 H HN 0.628 nan 8.280 nan 0.000 0.612 252 N N 1.313 119.343 118.700 -1.117 0.000 2.021 252 N HA -0.225 4.515 4.740 0.000 0.000 0.198 252 N C 0.188 175.432 175.510 -0.443 0.000 1.041 252 N CA 1.410 54.036 53.050 -0.706 0.000 0.862 252 N CB -0.052 38.038 38.487 -0.661 0.000 1.048 252 N HN 0.594 nan 8.380 nan 0.000 0.427 253 N N 0.932 119.374 118.700 -0.431 0.000 2.346 253 N HA 0.080 4.820 4.740 0.000 0.000 0.225 253 N C -0.670 174.838 175.510 -0.003 0.000 1.144 253 N CA 0.112 53.108 53.050 -0.089 0.000 0.837 253 N CB 0.454 38.964 38.487 0.038 0.000 1.069 253 N HN 0.046 nan 8.380 nan 0.000 0.487 254 S N 0.878 116.559 115.700 -0.031 0.000 2.560 254 S HA 0.179 4.649 4.470 0.000 0.000 0.284 254 S C 0.922 175.516 174.600 -0.010 0.000 1.327 254 S CA -0.344 57.863 58.200 0.011 0.000 1.055 254 S CB 0.832 64.021 63.200 -0.018 0.000 0.868 254 S HN 0.199 nan 8.310 nan 0.000 0.506 255 I N 4.003 124.578 120.570 0.010 0.000 2.587 255 I HA 0.007 4.178 4.170 0.000 0.000 0.284 255 I C 1.275 177.404 176.117 0.020 0.000 1.134 255 I CA 0.014 61.297 61.300 -0.027 0.000 1.410 255 I CB 0.223 38.171 38.000 -0.087 0.000 1.392 255 I HN 0.674 nan 8.210 nan 0.000 0.545 256 N N 4.109 122.752 118.700 -0.094 0.000 2.170 256 N HA 0.115 4.855 4.740 0.000 0.000 0.222 256 N C -0.491 174.552 175.510 -0.778 0.000 1.218 256 N CA -0.187 52.712 53.050 -0.252 0.000 0.889 256 N CB 0.646 39.001 38.487 -0.219 0.000 1.083 256 N HN 0.502 nan 8.380 nan 0.000 0.520 257 D N 0.474 120.590 120.400 -0.474 0.000 2.661 257 D HA 0.314 4.954 4.640 0.000 0.000 0.228 257 D C -0.815 175.524 176.300 0.064 0.000 1.183 257 D CA -0.681 52.986 54.000 -0.555 0.000 0.844 257 D CB 2.651 43.267 40.800 -0.306 0.000 1.555 257 D HN 0.061 nan 8.370 nan 0.000 0.453 258 I N 2.582 123.361 120.570 0.348 0.000 2.683 258 I HA 0.006 4.176 4.170 0.000 0.000 0.286 258 I C -0.418 175.745 176.117 0.076 0.000 1.175 258 I CA -0.365 61.116 61.300 0.302 0.000 1.429 258 I CB 0.232 38.431 38.000 0.331 0.000 1.371 258 I HN 0.271 nan 8.210 nan 0.000 0.569 259 L N 8.027 129.229 121.223 -0.034 0.000 2.426 259 L HA 0.167 4.508 4.340 0.000 0.000 0.271 259 L C -0.069 176.843 176.870 0.070 0.000 1.169 259 L CA 0.127 54.956 54.840 -0.017 0.000 0.836 259 L CB 0.635 42.614 42.059 -0.133 0.000 1.112 259 L HN 0.472 nan 8.230 nan 0.000 0.465 260 L N 1.809 123.075 121.223 0.070 0.000 2.399 260 L HA 0.493 4.834 4.340 0.000 0.000 0.266 260 L C 0.662 177.563 176.870 0.052 0.000 1.114 260 L CA -0.095 54.773 54.840 0.047 0.000 0.804 260 L CB 1.290 43.361 42.059 0.020 0.000 1.146 260 L HN 0.815 nan 8.230 nan 0.000 0.451 261 T N -2.317 112.230 114.554 -0.011 0.000 2.929 261 T HA 0.517 4.867 4.350 0.000 0.000 0.284 261 T C -0.329 174.333 174.700 -0.063 0.000 1.014 261 T CA -0.989 61.058 62.100 -0.088 0.000 1.051 261 T CB 1.284 70.090 68.868 -0.102 0.000 1.028 261 T HN 0.316 nan 8.240 nan 0.000 0.485 262 D N 1.390 121.740 120.400 -0.083 0.000 2.304 262 D HA 0.141 4.782 4.640 0.000 0.000 0.247 262 D C 0.365 176.650 176.300 -0.026 0.000 1.089 262 D CA -0.374 53.599 54.000 -0.044 0.000 0.910 262 D CB 0.722 41.495 40.800 -0.044 0.000 1.199 262 D HN 0.653 nan 8.370 nan 0.000 0.426 263 N N 1.698 120.394 118.700 -0.007 0.000 3.210 263 N HA -0.025 4.715 4.740 0.000 0.000 0.314 263 N C -0.176 175.346 175.510 0.021 0.000 1.291 263 N CA -0.154 52.902 53.050 0.011 0.000 1.202 263 N CB 0.053 38.547 38.487 0.013 0.000 1.475 263 N HN 0.382 nan 8.380 nan 0.000 0.554 264 T N -1.618 112.947 114.554 0.019 0.000 2.726 264 T HA 0.197 4.547 4.350 0.000 0.000 0.294 264 T C -1.593 173.142 174.700 0.058 0.000 1.013 264 T CA -1.155 60.961 62.100 0.026 0.000 0.996 264 T CB 0.802 69.678 68.868 0.014 0.000 1.016 264 T HN 0.033 nan 8.240 nan 0.000 0.529 265 P HA 0.062 nan 4.420 nan 0.000 0.217 265 P C 1.792 179.182 177.300 0.150 0.000 1.150 265 P CA 1.161 64.314 63.100 0.088 0.000 0.832 265 P CB -0.445 31.285 31.700 0.050 0.000 0.787 266 G N -0.437 108.439 108.800 0.126 0.000 2.404 266 G HA2 -0.194 3.766 3.960 0.000 0.000 0.215 266 G HA3 -0.194 3.766 3.960 0.000 0.000 0.215 266 G C 1.634 176.721 174.900 0.311 0.000 1.174 266 G CA 0.548 45.775 45.100 0.212 0.000 0.780 266 G HN 0.135 nan 8.290 nan 0.000 0.537 267 V N 1.914 121.934 119.914 0.177 0.000 2.358 267 V HA -0.189 3.931 4.120 0.000 0.000 0.246 267 V C 3.298 179.501 176.094 0.181 0.000 1.047 267 V CA 2.354 64.739 62.300 0.140 0.000 1.035 267 V CB -0.362 31.487 31.823 0.042 0.000 0.658 267 V HN 0.604 nan 8.190 nan 0.000 0.452 268 S N 0.109 115.902 115.700 0.156 0.000 2.382 268 S HA -0.246 4.225 4.470 0.000 0.000 0.228 268 S C 1.961 176.656 174.600 0.159 0.000 1.027 268 S CA 1.666 59.943 58.200 0.127 0.000 0.991 268 S CB -0.823 62.436 63.200 0.098 0.000 0.823 268 S HN 0.545 nan 8.310 nan 0.000 0.469 269 F N 1.596 121.615 119.950 0.115 0.000 2.102 269 F HA -0.055 4.472 4.527 0.000 0.000 0.298 269 F C 2.267 178.143 175.800 0.127 0.000 1.105 269 F CA 1.336 59.411 58.000 0.126 0.000 1.239 269 F CB -0.760 38.342 39.000 0.171 0.000 0.991 269 F HN 0.220 nan 8.300 nan 0.000 0.474 270 Y N 1.280 121.696 120.300 0.194 0.000 2.114 270 Y HA -0.234 4.316 4.550 0.000 0.000 0.284 270 Y C 2.452 178.289 175.900 -0.105 0.000 1.143 270 Y CA 2.321 60.389 58.100 -0.053 0.000 1.135 270 Y CB -0.413 37.935 38.460 -0.187 0.000 0.980 270 Y HN -0.010 nan 8.280 nan 0.000 0.499 271 K N -0.210 120.295 120.400 0.174 0.000 2.097 271 K HA -0.219 4.101 4.320 0.000 0.000 0.206 271 K C 1.916 178.484 176.600 -0.054 0.000 1.049 271 K CA 1.483 57.815 56.287 0.075 0.000 0.933 271 K CB -0.342 32.206 32.500 0.079 0.000 0.717 271 K HN 0.326 nan 8.250 nan 0.000 0.442 272 N N 1.219 119.862 118.700 -0.095 0.000 2.120 272 N HA -0.215 4.525 4.740 0.000 0.000 0.188 272 N C 1.854 177.247 175.510 -0.196 0.000 1.024 272 N CA 1.384 54.354 53.050 -0.134 0.000 0.852 272 N CB 0.088 38.486 38.487 -0.148 0.000 1.003 272 N HN 0.158 nan 8.380 nan 0.000 0.424 273 Q N -0.411 119.195 119.800 -0.323 0.000 2.123 273 Q HA 0.003 4.343 4.340 0.000 0.000 0.199 273 Q C 2.016 177.888 176.000 -0.214 0.000 0.966 273 Q CA 0.798 56.410 55.803 -0.318 0.000 0.845 273 Q CB 0.022 28.480 28.738 -0.466 0.000 0.907 273 Q HN 0.435 nan 8.270 nan 0.000 0.439 274 L N 0.384 121.469 121.223 -0.230 0.000 1.994 274 L HA -0.240 4.101 4.340 0.000 0.000 0.208 274 L C 2.346 179.175 176.870 -0.069 0.000 1.071 274 L CA 1.497 56.250 54.840 -0.145 0.000 0.745 274 L CB -0.384 41.608 42.059 -0.112 0.000 0.892 274 L HN 0.208 nan 8.230 nan 0.000 0.431 275 K N -0.064 120.301 120.400 -0.057 0.000 2.044 275 K HA -0.235 4.085 4.320 0.000 0.000 0.210 275 K C 2.156 178.738 176.600 -0.031 0.000 1.049 275 K CA 1.628 57.899 56.287 -0.027 0.000 0.927 275 K CB -0.367 32.117 32.500 -0.027 0.000 0.713 275 K HN 0.322 nan 8.250 nan 0.000 0.443 276 A N 1.921 124.708 122.820 -0.055 0.000 1.883 276 A HA -0.163 4.157 4.320 0.000 0.000 0.217 276 A C 0.813 178.377 177.584 -0.033 0.000 1.186 276 A CA 1.511 53.520 52.037 -0.047 0.000 0.624 276 A CB -0.332 18.628 19.000 -0.067 0.000 0.822 276 A HN 0.220 nan 8.150 nan 0.000 0.444 277 D N 0.931 121.309 120.400 -0.037 0.000 2.517 277 D HA 0.394 5.034 4.640 0.000 0.000 0.220 277 D C -0.491 175.802 176.300 -0.011 0.000 1.158 277 D CA 0.326 54.313 54.000 -0.020 0.000 0.992 277 D CB -0.045 40.745 40.800 -0.017 0.000 1.058 277 D HN 0.362 nan 8.370 nan 0.000 0.516 278 N N 0.000 118.698 118.700 -0.003 0.000 1.763 278 N HA 0.000 4.740 4.740 0.000 0.000 0.220 278 N CA 0.000 53.053 53.050 0.006 0.000 0.885 278 N CB 0.000 38.497 38.487 0.017 0.000 1.341 278 N HN 0.000 nan 8.380 nan 0.000 0.667