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 1p63_1_A DATA FIRST_RESID 1 DATA SEQUENCE FNLPPGNYKK PKLLYCSNGG HFLRILPDGT VDGTRDRSDQ HIQLQLSAES DATA SEQUENCE VGEVYIKSTE TGQYLAMDTD GLLYGSQTPN EECLFLERLE ENHYNTYISK DATA SEQUENCE KHAEKNWFVG IKKNGSCKRG PRTHYGQKAI LFLPLPV 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 F HA 0.000 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.827 175.800 0.046 0.000 0.967 1 F CA 0.000 58.028 58.000 0.047 0.000 1.383 1 F CB 0.000 39.021 39.000 0.034 0.000 1.145 2 N N 3.343 122.071 118.700 0.047 0.000 2.411 2 N HA 0.409 5.148 4.740 -0.001 0.000 0.259 2 N C -0.408 175.037 175.510 -0.109 0.000 1.103 2 N CA 0.124 53.165 53.050 -0.016 0.000 0.954 2 N CB 1.456 39.963 38.487 0.032 0.000 1.085 2 N HN 0.315 nan 8.380 nan 0.000 0.485 3 L N 3.482 124.596 121.223 -0.181 0.000 2.360 3 L HA 0.525 4.865 4.340 -0.001 0.000 0.271 3 L C -1.860 174.949 176.870 -0.103 0.000 1.057 3 L CA -1.849 52.872 54.840 -0.197 0.000 0.803 3 L CB 0.911 42.806 42.059 -0.274 0.000 1.207 3 L HN 0.229 nan 8.230 nan 0.000 0.445 4 P HA 0.236 nan 4.420 nan 0.000 0.276 4 P C -2.333 174.924 177.300 -0.072 0.000 1.252 4 P CA -1.405 61.660 63.100 -0.060 0.000 0.802 4 P CB -0.052 31.620 31.700 -0.046 0.000 1.035 5 P HA 0.188 nan 4.420 nan 0.000 0.253 5 P C 0.483 177.727 177.300 -0.093 0.000 1.459 5 P CA 0.150 63.209 63.100 -0.068 0.000 0.908 5 P CB 0.016 31.690 31.700 -0.044 0.000 1.470 6 G N 1.053 109.773 108.800 -0.132 0.000 2.552 6 G HA2 0.495 4.455 3.960 -0.001 0.000 0.318 6 G HA3 0.495 4.455 3.960 -0.001 0.000 0.318 6 G C -0.570 174.127 174.900 -0.337 0.000 1.240 6 G CA -0.649 44.343 45.100 -0.179 0.000 1.002 6 G HN 0.321 nan 8.290 nan 0.000 0.493 7 N N -3.028 115.460 118.700 -0.352 0.000 2.545 7 N HA 0.409 5.148 4.740 -0.001 0.000 0.289 7 N C -0.875 174.326 175.510 -0.515 0.000 1.279 7 N CA -0.941 51.820 53.050 -0.482 0.000 0.824 7 N CB 1.167 39.536 38.487 -0.197 0.000 1.395 7 N HN 0.356 nan 8.380 nan 0.000 0.526 8 Y N -0.847 119.472 120.300 0.031 0.000 2.571 8 Y HA 0.401 4.950 4.550 -0.001 0.000 0.275 8 Y C 1.296 177.212 175.900 0.026 0.000 1.179 8 Y CA -0.501 57.620 58.100 0.035 0.000 1.242 8 Y CB -0.063 38.424 38.460 0.045 0.000 1.126 8 Y HN 0.497 nan 8.280 nan 0.000 0.524 9 K N 0.978 121.425 120.400 0.080 0.000 2.032 9 K HA -0.127 4.193 4.320 -0.001 0.000 0.209 9 K C 0.435 177.068 176.600 0.055 0.000 1.048 9 K CA 1.443 57.767 56.287 0.060 0.000 0.927 9 K CB 0.043 32.558 32.500 0.024 0.000 0.712 9 K HN 0.237 nan 8.250 nan 0.000 0.441 10 K N 0.170 120.596 120.400 0.043 0.000 2.295 10 K HA 0.326 4.645 4.320 -0.001 0.000 0.239 10 K C -2.672 173.953 176.600 0.042 0.000 0.991 10 K CA -2.367 53.940 56.287 0.033 0.000 0.845 10 K CB 1.439 33.948 32.500 0.014 0.000 1.197 10 K HN -0.179 nan 8.250 nan 0.000 0.441 11 P HA 0.145 nan 4.420 nan 0.000 0.274 11 P C -1.000 176.311 177.300 0.018 0.000 1.246 11 P CA -0.251 62.860 63.100 0.018 0.000 0.795 11 P CB 0.658 32.353 31.700 -0.008 0.000 1.006 12 K N 0.492 120.905 120.400 0.022 0.000 2.439 12 K HA 0.572 4.892 4.320 -0.001 0.000 0.260 12 K C -0.590 176.028 176.600 0.030 0.000 1.032 12 K CA -0.855 55.453 56.287 0.035 0.000 0.882 12 K CB 1.373 33.914 32.500 0.068 0.000 1.420 12 K HN 0.373 nan 8.250 nan 0.000 0.455 13 L N 1.872 123.137 121.223 0.070 0.000 2.307 13 L HA 0.489 4.829 4.340 -0.001 0.000 0.284 13 L C -0.157 176.879 176.870 0.276 0.000 1.023 13 L CA -0.881 54.036 54.840 0.129 0.000 0.810 13 L CB 0.913 43.013 42.059 0.069 0.000 1.231 13 L HN 0.271 nan 8.230 nan 0.000 0.423 14 L N 4.064 125.460 121.223 0.288 0.000 2.315 14 L HA 0.271 4.610 4.340 -0.001 0.000 0.278 14 L C -0.635 176.583 176.870 0.580 0.000 1.088 14 L CA -0.431 54.600 54.840 0.319 0.000 0.899 14 L CB 0.185 42.208 42.059 -0.059 0.000 1.277 14 L HN 0.480 nan 8.230 nan 0.000 0.431 15 Y N 3.442 123.998 120.300 0.427 0.000 2.393 15 Y HA 0.149 4.698 4.550 -0.001 0.000 0.338 15 Y C 0.169 176.124 175.900 0.093 0.000 1.029 15 Y CA -0.273 57.922 58.100 0.159 0.000 1.239 15 Y CB 0.922 39.422 38.460 0.068 0.000 1.170 15 Y HN 0.558 nan 8.280 nan 0.000 0.515 16 C N 6.984 125.963 119.300 -0.536 0.000 2.325 16 C HA 0.262 4.722 4.460 -0.001 0.000 0.347 16 C C 1.578 176.025 174.990 -0.905 0.000 1.263 16 C CA 0.227 58.732 59.018 -0.856 0.000 1.806 16 C CB -1.082 26.160 27.740 -0.829 0.000 2.405 16 C HN 1.060 nan 8.230 nan 0.000 0.537 17 S N 4.324 119.646 115.700 -0.630 0.000 2.474 17 S HA -0.163 4.307 4.470 -0.001 0.000 0.235 17 S C 1.627 176.015 174.600 -0.354 0.000 0.997 17 S CA 1.542 59.505 58.200 -0.395 0.000 0.949 17 S CB -0.479 62.632 63.200 -0.147 0.000 0.766 17 S HN 0.892 nan 8.310 nan 0.000 0.517 18 N N 2.717 121.179 118.700 -0.397 0.000 2.025 18 N HA -0.041 4.698 4.740 -0.001 0.000 0.194 18 N C 1.527 176.921 175.510 -0.194 0.000 1.044 18 N CA 2.137 55.023 53.050 -0.273 0.000 0.851 18 N CB -0.930 37.389 38.487 -0.279 0.000 1.036 18 N HN 0.521 nan 8.380 nan 0.000 0.422 19 G N -3.145 105.552 108.800 -0.172 0.000 3.274 19 G HA2 0.376 4.335 3.960 -0.001 0.000 0.250 19 G HA3 0.376 4.335 3.960 -0.001 0.000 0.250 19 G C 0.537 175.205 174.900 -0.386 0.000 1.024 19 G CA 0.246 45.276 45.100 -0.118 0.000 0.840 19 G HN 0.673 nan 8.290 nan 0.000 0.522 20 G N 0.156 108.634 108.800 -0.537 0.000 2.149 20 G HA2 -0.228 3.731 3.960 -0.001 0.000 0.235 20 G HA3 -0.228 3.731 3.960 -0.001 0.000 0.235 20 G C -0.067 174.304 174.900 -0.881 0.000 1.018 20 G CA 0.114 44.736 45.100 -0.796 0.000 0.728 20 G HN 0.712 nan 8.290 nan 0.000 0.508 21 H N -1.132 117.570 119.070 -0.613 0.000 2.483 21 H HA 0.664 5.220 4.556 -0.000 0.000 0.338 21 H C 0.136 175.186 175.328 -0.464 0.000 1.152 21 H CA -0.381 55.413 56.048 -0.423 0.000 1.264 21 H CB 0.665 30.308 29.762 -0.197 0.000 1.510 21 H HN 0.143 nan 8.280 nan 0.000 0.530 22 F N 1.262 121.315 119.950 0.171 0.000 2.394 22 F HA 0.160 4.686 4.527 -0.001 0.000 0.340 22 F C 0.129 176.022 175.800 0.156 0.000 1.105 22 F CA -0.933 57.175 58.000 0.180 0.000 1.124 22 F CB 0.593 39.687 39.000 0.157 0.000 1.145 22 F HN 0.289 nan 8.300 nan 0.000 0.505 23 L N 4.358 125.777 121.223 0.327 0.000 2.455 23 L HA 0.259 4.599 4.340 -0.001 0.000 0.272 23 L C -0.062 176.884 176.870 0.126 0.000 1.174 23 L CA 0.315 55.255 54.840 0.168 0.000 0.869 23 L CB 0.117 42.191 42.059 0.024 0.000 1.130 23 L HN 0.697 nan 8.230 nan 0.000 0.474 24 R N 5.349 125.901 120.500 0.088 0.000 2.561 24 R HA 0.599 4.939 4.340 -0.001 0.000 0.297 24 R C -1.392 174.925 176.300 0.029 0.000 0.969 24 R CA -0.623 55.525 56.100 0.081 0.000 0.879 24 R CB 1.031 31.396 30.300 0.110 0.000 1.178 24 R HN 0.748 nan 8.270 nan 0.000 0.445 25 I N 6.525 127.108 120.570 0.020 0.000 2.388 25 I HA 0.221 4.391 4.170 -0.001 0.000 0.281 25 I C -0.094 175.975 176.117 -0.080 0.000 1.046 25 I CA -0.573 60.713 61.300 -0.022 0.000 1.187 25 I CB 1.139 39.119 38.000 -0.033 0.000 1.351 25 I HN 0.443 nan 8.210 nan 0.000 0.472 26 L N 7.550 128.695 121.223 -0.130 0.000 2.452 26 L HA 0.164 4.504 4.340 -0.001 0.000 0.267 26 L C -0.998 175.707 176.870 -0.275 0.000 1.188 26 L CA -1.316 53.345 54.840 -0.297 0.000 0.821 26 L CB 0.446 42.401 42.059 -0.173 0.000 1.102 26 L HN 0.308 nan 8.230 nan 0.000 0.470 27 P HA -0.199 nan 4.420 nan 0.000 0.217 27 P C 0.609 177.860 177.300 -0.083 0.000 1.148 27 P CA 1.212 64.200 63.100 -0.187 0.000 0.828 27 P CB -0.084 31.532 31.700 -0.141 0.000 0.783 28 D N -1.796 118.558 120.400 -0.077 0.000 2.336 28 D HA 0.065 4.705 4.640 -0.001 0.000 0.229 28 D C 1.423 177.722 176.300 -0.001 0.000 1.061 28 D CA 0.627 54.610 54.000 -0.030 0.000 0.875 28 D CB -0.905 39.879 40.800 -0.026 0.000 0.904 28 D HN 0.268 nan 8.370 nan 0.000 0.525 29 G N -0.765 108.035 108.800 -0.001 0.000 2.195 29 G HA2 -0.259 3.701 3.960 -0.001 0.000 0.246 29 G HA3 -0.259 3.701 3.960 -0.001 0.000 0.246 29 G C 0.479 175.413 174.900 0.057 0.000 0.984 29 G CA 0.233 45.366 45.100 0.055 0.000 0.633 29 G HN 0.473 nan 8.290 nan 0.000 0.525 30 T N 0.750 115.312 114.554 0.013 0.000 2.926 30 T HA 0.472 4.822 4.350 -0.001 0.000 0.307 30 T C 0.225 174.928 174.700 0.005 0.000 1.059 30 T CA 0.513 62.621 62.100 0.013 0.000 1.122 30 T CB 2.027 70.888 68.868 -0.011 0.000 0.972 30 T HN 0.632 nan 8.240 nan 0.000 0.545 31 V N 4.680 124.603 119.914 0.015 0.000 2.531 31 V HA 0.564 4.683 4.120 -0.001 0.000 0.301 31 V C -0.498 175.593 176.094 -0.004 0.000 1.034 31 V CA -0.822 61.480 62.300 0.003 0.000 0.865 31 V CB 1.813 33.638 31.823 0.004 0.000 0.995 31 V HN 1.090 nan 8.190 nan 0.000 0.424 32 D N 3.152 123.549 120.400 -0.004 0.000 3.057 32 D HA 0.640 5.280 4.640 -0.001 0.000 0.328 32 D C -0.194 176.105 176.300 -0.002 0.000 1.317 32 D CA -0.269 53.718 54.000 -0.021 0.000 0.973 32 D CB 1.561 42.345 40.800 -0.027 0.000 1.424 32 D HN 0.708 nan 8.370 nan 0.000 0.569 33 G N -1.668 107.108 108.800 -0.040 0.000 2.524 33 G HA2 0.549 4.509 3.960 -0.001 0.000 0.310 33 G HA3 0.549 4.509 3.960 -0.001 0.000 0.310 33 G C -1.326 173.655 174.900 0.135 0.000 1.279 33 G CA -0.530 44.585 45.100 0.026 0.000 0.974 33 G HN 0.513 nan 8.290 nan 0.000 0.484 34 T N -0.435 114.290 114.554 0.285 0.000 2.909 34 T HA 0.413 4.763 4.350 -0.001 0.000 0.299 34 T C 0.745 175.637 174.700 0.321 0.000 1.073 34 T CA -0.707 61.577 62.100 0.307 0.000 0.999 34 T CB 1.512 70.515 68.868 0.225 0.000 1.098 34 T HN 0.390 nan 8.240 nan 0.000 0.477 35 R N 1.365 121.983 120.500 0.198 0.000 2.297 35 R HA 0.094 4.434 4.340 -0.001 0.000 0.197 35 R C -0.130 176.325 176.300 0.259 0.000 0.943 35 R CA -0.063 56.098 56.100 0.102 0.000 1.038 35 R CB 0.090 30.353 30.300 -0.062 0.000 0.957 35 R HN 0.528 nan 8.270 nan 0.000 0.484 36 D N 1.703 122.247 120.400 0.241 0.000 2.383 36 D HA -0.015 4.625 4.640 -0.001 0.000 0.245 36 D C 1.025 177.415 176.300 0.149 0.000 1.263 36 D CA 0.044 54.148 54.000 0.174 0.000 0.936 36 D CB 0.540 41.405 40.800 0.107 0.000 1.053 36 D HN -0.070 nan 8.370 nan 0.000 0.507 37 R N 2.212 122.789 120.500 0.129 0.000 2.241 37 R HA -0.129 4.211 4.340 -0.001 0.000 0.224 37 R C 1.465 177.687 176.300 -0.130 0.000 1.101 37 R CA 1.316 57.355 56.100 -0.101 0.000 0.995 37 R CB 0.092 30.373 30.300 -0.031 0.000 0.870 37 R HN 0.418 nan 8.270 nan 0.000 0.463 38 S N -0.513 115.160 115.700 -0.045 0.000 2.593 38 S HA -0.037 4.432 4.470 -0.001 0.000 0.217 38 S C 0.418 174.981 174.600 -0.061 0.000 0.966 38 S CA -0.370 57.797 58.200 -0.054 0.000 0.914 38 S CB 0.007 63.192 63.200 -0.026 0.000 0.776 38 S HN 0.233 nan 8.310 nan 0.000 0.523 39 D N 1.500 121.872 120.400 -0.045 0.000 2.455 39 D HA 0.010 4.649 4.640 -0.001 0.000 0.241 39 D C 0.488 176.720 176.300 -0.113 0.000 1.138 39 D CA 0.173 54.152 54.000 -0.035 0.000 0.877 39 D CB 0.868 41.693 40.800 0.042 0.000 1.187 39 D HN 0.216 nan 8.370 nan 0.000 0.451 40 Q N 2.103 121.777 119.800 -0.210 0.000 2.444 40 Q HA -0.047 4.293 4.340 -0.001 0.000 0.206 40 Q C 0.350 176.074 176.000 -0.460 0.000 0.948 40 Q CA 0.678 56.268 55.803 -0.354 0.000 0.946 40 Q CB -0.006 28.467 28.738 -0.443 0.000 1.027 40 Q HN 0.583 nan 8.270 nan 0.000 0.513 41 H N -0.634 118.422 119.070 -0.023 0.000 2.528 41 H HA 0.207 4.763 4.556 -0.001 0.000 0.282 41 H C 1.366 176.683 175.328 -0.020 0.000 1.097 41 H CA -0.089 55.947 56.048 -0.021 0.000 1.121 41 H CB 0.236 29.994 29.762 -0.007 0.000 1.590 41 H HN 0.172 nan 8.280 nan 0.000 0.553 42 I N -2.239 118.347 120.570 0.026 0.000 4.018 42 I HA 0.217 4.386 4.170 -0.001 0.000 0.337 42 I C -0.435 175.663 176.117 -0.031 0.000 1.327 42 I CA -0.396 60.915 61.300 0.018 0.000 1.100 42 I CB 0.361 38.359 38.000 -0.004 0.000 1.025 42 I HN -0.112 nan 8.210 nan 0.000 0.396 43 Q N 3.017 122.785 119.800 -0.052 0.000 2.314 43 Q HA 0.631 4.971 4.340 -0.001 0.000 0.257 43 Q C -0.968 175.005 176.000 -0.045 0.000 0.975 43 Q CA 0.385 56.154 55.803 -0.058 0.000 0.933 43 Q CB 1.551 30.245 28.738 -0.072 0.000 1.195 43 Q HN 0.433 nan 8.270 nan 0.000 0.426 44 L N 1.818 123.016 121.223 -0.041 0.000 2.346 44 L HA 0.542 4.882 4.340 -0.001 0.000 0.274 44 L C -0.325 176.523 176.870 -0.036 0.000 1.007 44 L CA -1.266 53.541 54.840 -0.055 0.000 0.818 44 L CB 1.826 43.838 42.059 -0.078 0.000 1.284 44 L HN 0.423 nan 8.230 nan 0.000 0.424 45 Q N 2.562 122.333 119.800 -0.047 0.000 2.347 45 Q HA 0.546 4.886 4.340 -0.001 0.000 0.262 45 Q C -1.409 174.594 176.000 0.004 0.000 0.980 45 Q CA -0.324 55.472 55.803 -0.011 0.000 0.867 45 Q CB 1.437 30.158 28.738 -0.028 0.000 1.242 45 Q HN 0.439 nan 8.270 nan 0.000 0.453 46 L N 2.419 123.687 121.223 0.074 0.000 2.379 46 L HA 0.733 5.073 4.340 -0.001 0.000 0.269 46 L C -0.229 176.625 176.870 -0.027 0.000 1.084 46 L CA 0.096 54.977 54.840 0.068 0.000 0.802 46 L CB 1.764 43.953 42.059 0.215 0.000 1.175 46 L HN 0.869 nan 8.230 nan 0.000 0.448 47 S N 0.405 115.965 115.700 -0.233 0.000 2.533 47 S HA 0.872 5.342 4.470 -0.001 0.000 0.271 47 S C -0.967 173.313 174.600 -0.533 0.000 1.143 47 S CA -0.763 57.228 58.200 -0.348 0.000 0.891 47 S CB 1.477 64.662 63.200 -0.025 0.000 1.105 47 S HN 0.798 nan 8.310 nan 0.000 0.468 48 A N 2.024 124.486 122.820 -0.597 0.000 2.289 48 A HA 0.664 4.984 4.320 -0.001 0.000 0.298 48 A C 0.852 178.320 177.584 -0.193 0.000 1.208 48 A CA -0.513 51.289 52.037 -0.392 0.000 0.845 48 A CB 0.257 19.130 19.000 -0.211 0.000 1.125 48 A HN 0.855 nan 8.150 nan 0.000 0.517 49 E N 1.566 121.632 120.200 -0.223 0.000 2.033 49 E HA 0.079 4.428 4.350 -0.001 0.000 0.197 49 E C 0.468 177.014 176.600 -0.090 0.000 0.955 49 E CA 0.883 57.166 56.400 -0.194 0.000 0.855 49 E CB -0.278 29.221 29.700 -0.334 0.000 0.841 49 E HN 0.602 nan 8.360 nan 0.000 0.476 50 S N 0.198 115.856 115.700 -0.071 0.000 2.745 50 S HA 0.332 4.802 4.470 -0.001 0.000 0.292 50 S C -0.109 174.518 174.600 0.045 0.000 1.133 50 S CA -0.734 57.464 58.200 -0.003 0.000 0.998 50 S CB 1.932 65.134 63.200 0.003 0.000 1.087 50 S HN -0.009 nan 8.310 nan 0.000 0.551 51 V N 1.969 121.947 119.914 0.106 0.000 2.557 51 V HA 0.336 4.455 4.120 -0.001 0.000 0.301 51 V C 1.473 177.674 176.094 0.180 0.000 1.026 51 V CA 1.475 63.869 62.300 0.157 0.000 1.137 51 V CB -0.272 31.689 31.823 0.230 0.000 0.917 51 V HN 1.275 nan 8.190 nan 0.000 0.484 52 G N 3.915 112.766 108.800 0.086 0.000 2.179 52 G HA2 -0.219 3.740 3.960 -0.001 0.000 0.260 52 G HA3 -0.219 3.740 3.960 -0.001 0.000 0.260 52 G C 0.038 174.982 174.900 0.073 0.000 0.977 52 G CA 0.220 45.337 45.100 0.028 0.000 0.641 52 G HN 0.687 nan 8.290 nan 0.000 0.533 53 E N 0.181 120.409 120.200 0.046 0.000 2.158 53 E HA 0.551 4.901 4.350 -0.001 0.000 0.271 53 E C 0.173 176.720 176.600 -0.087 0.000 0.911 53 E CA -0.350 56.044 56.400 -0.010 0.000 0.767 53 E CB 2.463 32.122 29.700 -0.069 0.000 1.120 53 E HN 0.728 nan 8.360 nan 0.000 0.405 54 V N 0.245 120.142 119.914 -0.029 0.000 3.074 54 V HA 0.562 4.682 4.120 -0.001 0.000 0.314 54 V C -1.254 174.829 176.094 -0.019 0.000 1.117 54 V CA -0.888 61.358 62.300 -0.090 0.000 1.014 54 V CB 1.262 33.098 31.823 0.022 0.000 1.057 54 V HN 0.459 nan 8.190 nan 0.000 0.438 55 Y N 1.128 121.462 120.300 0.057 0.000 2.420 55 Y HA 0.769 5.318 4.550 -0.001 0.000 0.334 55 Y C 0.083 176.027 175.900 0.072 0.000 1.094 55 Y CA -1.585 56.603 58.100 0.148 0.000 1.126 55 Y CB 1.854 40.447 38.460 0.222 0.000 1.217 55 Y HN 0.564 nan 8.280 nan 0.000 0.462 56 I N 3.659 124.393 120.570 0.272 0.000 2.448 56 I HA 0.335 4.505 4.170 -0.001 0.000 0.281 56 I C -0.636 175.448 176.117 -0.054 0.000 1.027 56 I CA -0.687 60.623 61.300 0.016 0.000 1.111 56 I CB 1.353 39.253 38.000 -0.167 0.000 1.236 56 I HN 0.396 nan 8.210 nan 0.000 0.452 57 K N 4.684 124.993 120.400 -0.151 0.000 2.324 57 K HA 0.465 4.785 4.320 -0.001 0.000 0.253 57 K C -0.383 176.097 176.600 -0.201 0.000 0.932 57 K CA -0.454 55.649 56.287 -0.305 0.000 0.799 57 K CB 2.074 34.227 32.500 -0.579 0.000 1.154 57 K HN 0.509 nan 8.250 nan 0.000 0.425 58 S N 2.097 117.688 115.700 -0.181 0.000 2.510 58 S HA 0.002 4.471 4.470 -0.001 0.000 0.279 58 S C 1.147 175.688 174.600 -0.098 0.000 1.284 58 S CA 0.088 58.230 58.200 -0.098 0.000 1.059 58 S CB 0.617 63.789 63.200 -0.048 0.000 0.901 58 S HN 0.732 nan 8.310 nan 0.000 0.491 59 T N 2.014 116.526 114.554 -0.070 0.000 2.985 59 T HA -0.031 4.318 4.350 -0.001 0.000 0.266 59 T C 1.435 176.107 174.700 -0.045 0.000 1.076 59 T CA 1.077 63.138 62.100 -0.064 0.000 1.135 59 T CB -0.334 68.501 68.868 -0.055 0.000 0.890 59 T HN 0.677 nan 8.240 nan 0.000 0.480 60 E N 2.061 122.246 120.200 -0.024 0.000 2.072 60 E HA -0.079 4.271 4.350 -0.001 0.000 0.190 60 E C 2.177 178.794 176.600 0.028 0.000 0.982 60 E CA 1.753 58.151 56.400 -0.004 0.000 0.803 60 E CB -0.319 29.375 29.700 -0.010 0.000 0.755 60 E HN 0.736 nan 8.360 nan 0.000 0.453 61 T N -4.848 109.727 114.554 0.035 0.000 2.975 61 T HA 0.359 4.709 4.350 -0.001 0.000 0.257 61 T C 1.505 176.192 174.700 -0.021 0.000 1.003 61 T CA 0.474 62.588 62.100 0.024 0.000 0.932 61 T CB 0.613 69.504 68.868 0.039 0.000 1.087 61 T HN 0.316 nan 8.240 nan 0.000 0.512 62 G N 1.355 110.113 108.800 -0.070 0.000 2.179 62 G HA2 -0.264 3.695 3.960 -0.001 0.000 0.260 62 G HA3 -0.264 3.695 3.960 -0.001 0.000 0.260 62 G C -0.061 174.728 174.900 -0.185 0.000 0.977 62 G CA 0.164 45.186 45.100 -0.130 0.000 0.641 62 G HN 0.699 nan 8.290 nan 0.000 0.533 63 Q N -0.490 119.243 119.800 -0.111 0.000 2.392 63 Q HA 0.484 4.824 4.340 -0.001 0.000 0.262 63 Q C -0.488 175.419 176.000 -0.156 0.000 1.003 63 Q CA -0.036 55.735 55.803 -0.054 0.000 0.888 63 Q CB 0.499 29.231 28.738 -0.009 0.000 1.260 63 Q HN 0.438 nan 8.270 nan 0.000 0.435 64 Y N 0.997 121.237 120.300 -0.098 0.000 2.342 64 Y HA 0.240 4.789 4.550 -0.001 0.000 0.334 64 Y C -0.039 175.790 175.900 -0.118 0.000 1.067 64 Y CA -0.905 57.127 58.100 -0.112 0.000 1.128 64 Y CB 0.777 39.135 38.460 -0.169 0.000 1.200 64 Y HN 0.501 nan 8.280 nan 0.000 0.464 65 L N 3.375 124.646 121.223 0.081 0.000 2.453 65 L HA 0.550 4.890 4.340 -0.001 0.000 0.272 65 L C -0.219 176.736 176.870 0.141 0.000 1.182 65 L CA 0.313 55.166 54.840 0.022 0.000 0.858 65 L CB -0.282 41.733 42.059 -0.073 0.000 1.120 65 L HN 0.736 nan 8.230 nan 0.000 0.474 66 A N 6.163 128.934 122.820 -0.081 0.000 2.587 66 A HA 0.708 5.028 4.320 -0.001 0.000 0.293 66 A C -1.201 176.396 177.584 0.022 0.000 1.087 66 A CA -0.682 51.276 52.037 -0.132 0.000 0.692 66 A CB 1.370 19.939 19.000 -0.719 0.000 1.291 66 A HN 0.761 nan 8.150 nan 0.000 0.407 67 M N 2.450 122.206 119.600 0.261 0.000 2.190 67 M HA 0.417 4.896 4.480 -0.001 0.000 0.312 67 M C -0.861 175.723 176.300 0.474 0.000 0.990 67 M CA -0.608 54.929 55.300 0.395 0.000 0.927 67 M CB 1.122 33.997 32.600 0.458 0.000 1.571 67 M HN 0.957 nan 8.290 nan 0.000 0.427 68 D N 2.101 122.783 120.400 0.470 0.000 2.414 68 D HA 0.054 4.693 4.640 -0.001 0.000 0.251 68 D C 0.768 177.253 176.300 0.309 0.000 1.252 68 D CA -0.220 53.988 54.000 0.348 0.000 0.999 68 D CB 0.323 41.192 40.800 0.115 0.000 1.093 68 D HN 0.588 nan 8.370 nan 0.000 0.515 69 T N -1.598 113.106 114.554 0.250 0.000 2.849 69 T HA -0.147 4.202 4.350 -0.001 0.000 0.270 69 T C 0.564 175.391 174.700 0.213 0.000 1.066 69 T CA 1.336 63.590 62.100 0.258 0.000 1.130 69 T CB -0.423 68.551 68.868 0.176 0.000 0.864 69 T HN 0.343 nan 8.240 nan 0.000 0.481 70 D N -0.503 119.959 120.400 0.105 0.000 2.368 70 D HA 0.285 4.925 4.640 -0.001 0.000 0.218 70 D C 1.379 177.539 176.300 -0.234 0.000 1.112 70 D CA 0.643 54.641 54.000 -0.003 0.000 0.834 70 D CB 0.204 40.996 40.800 -0.014 0.000 0.953 70 D HN 0.522 nan 8.370 nan 0.000 0.505 71 G N 1.016 109.637 108.800 -0.298 0.000 2.143 71 G HA2 -0.271 3.688 3.960 -0.001 0.000 0.249 71 G HA3 -0.271 3.688 3.960 -0.001 0.000 0.249 71 G C 0.262 175.032 174.900 -0.217 0.000 0.981 71 G CA -0.155 44.582 45.100 -0.606 0.000 0.665 71 G HN 0.328 nan 8.290 nan 0.000 0.528 72 L N 0.748 121.944 121.223 -0.044 0.000 2.292 72 L HA 0.532 4.872 4.340 -0.001 0.000 0.284 72 L C 1.096 178.068 176.870 0.169 0.000 1.065 72 L CA -0.900 53.958 54.840 0.030 0.000 0.806 72 L CB 1.170 43.245 42.059 0.027 0.000 1.175 72 L HN 0.024 nan 8.230 nan 0.000 0.431 73 L N 4.169 125.472 121.223 0.134 0.000 2.380 73 L HA 0.279 4.618 4.340 -0.001 0.000 0.273 73 L C -0.470 176.535 176.870 0.224 0.000 1.138 73 L CA -0.127 54.812 54.840 0.164 0.000 0.832 73 L CB 0.341 42.441 42.059 0.067 0.000 1.124 73 L HN 0.505 nan 8.230 nan 0.000 0.454 74 Y N 0.459 120.806 120.300 0.078 0.000 2.655 74 Y HA 0.755 5.304 4.550 -0.001 0.000 0.336 74 Y C -0.179 175.761 175.900 0.068 0.000 1.154 74 Y CA -1.544 56.588 58.100 0.055 0.000 1.055 74 Y CB 1.277 39.766 38.460 0.048 0.000 1.295 74 Y HN 0.441 nan 8.280 nan 0.000 0.465 75 G N 1.181 110.046 108.800 0.109 0.000 2.329 75 G HA2 0.433 4.392 3.960 -0.001 0.000 0.309 75 G HA3 0.433 4.392 3.960 -0.001 0.000 0.309 75 G C -1.081 173.886 174.900 0.112 0.000 1.110 75 G CA -0.544 44.568 45.100 0.020 0.000 0.923 75 G HN 0.683 nan 8.290 nan 0.000 0.430 76 S N 1.516 117.218 115.700 0.003 0.000 2.508 76 S HA 0.220 4.689 4.470 -0.001 0.000 0.284 76 S C 1.224 175.918 174.600 0.156 0.000 1.192 76 S CA -0.695 57.584 58.200 0.131 0.000 1.070 76 S CB 1.288 64.507 63.200 0.031 0.000 1.004 76 S HN 0.573 nan 8.310 nan 0.000 0.493 77 Q N 1.908 121.790 119.800 0.137 0.000 2.230 77 Q HA 0.015 4.355 4.340 -0.001 0.000 0.202 77 Q C 0.895 176.968 176.000 0.121 0.000 0.963 77 Q CA 0.956 56.830 55.803 0.117 0.000 0.866 77 Q CB -0.262 28.521 28.738 0.075 0.000 0.931 77 Q HN 0.872 nan 8.270 nan 0.000 0.452 78 T N -1.354 113.216 114.554 0.026 0.000 2.907 78 T HA 0.531 4.880 4.350 -0.001 0.000 0.292 78 T C -2.889 171.552 174.700 -0.432 0.000 1.043 78 T CA -2.312 59.709 62.100 -0.132 0.000 1.003 78 T CB 2.603 71.419 68.868 -0.088 0.000 1.084 78 T HN -0.204 nan 8.240 nan 0.000 0.483 79 P HA 0.344 nan 4.420 nan 0.000 0.281 79 P C -1.097 175.960 177.300 -0.404 0.000 1.252 79 P CA -0.225 62.261 63.100 -1.023 0.000 0.778 79 P CB 0.501 31.425 31.700 -1.293 0.000 0.895 80 N N 0.376 118.931 118.700 -0.243 0.000 3.157 80 N HA 0.120 4.860 4.740 -0.001 0.000 0.291 80 N C 0.853 176.346 175.510 -0.027 0.000 1.515 80 N CA -0.910 52.089 53.050 -0.085 0.000 0.807 80 N CB 0.304 38.769 38.487 -0.037 0.000 1.672 80 N HN 0.349 nan 8.380 nan 0.000 0.592 81 E N -0.574 119.610 120.200 -0.026 0.000 2.267 81 E HA -0.216 4.133 4.350 -0.001 0.000 0.197 81 E C 0.239 176.790 176.600 -0.082 0.000 0.998 81 E CA 1.278 57.647 56.400 -0.052 0.000 0.830 81 E CB -0.263 29.395 29.700 -0.069 0.000 0.751 81 E HN 0.705 nan 8.360 nan 0.000 0.491 82 E N -0.351 119.828 120.200 -0.035 0.000 2.481 82 E HA -0.011 4.338 4.350 -0.001 0.000 0.195 82 E C 1.271 177.783 176.600 -0.146 0.000 1.047 82 E CA 0.355 56.734 56.400 -0.034 0.000 0.867 82 E CB 0.155 29.945 29.700 0.151 0.000 0.858 82 E HN 0.368 nan 8.360 nan 0.000 0.513 83 C N 0.605 119.849 119.300 -0.093 0.000 2.696 83 C HA 0.210 4.670 4.460 -0.001 0.000 0.264 83 C C 0.948 175.947 174.990 0.015 0.000 1.288 83 C CA -0.441 58.586 59.018 0.014 0.000 1.717 83 C CB -0.682 27.096 27.740 0.063 0.000 1.893 83 C HN 0.239 nan 8.230 nan 0.000 0.577 84 L N 0.906 121.994 121.223 -0.226 0.000 2.305 84 L HA 0.462 4.802 4.340 -0.001 0.000 0.281 84 L C -0.651 175.889 176.870 -0.550 0.000 1.085 84 L CA 0.155 54.833 54.840 -0.271 0.000 0.813 84 L CB 0.547 42.461 42.059 -0.242 0.000 1.157 84 L HN 0.107 nan 8.230 nan 0.000 0.436 85 F N 2.579 122.557 119.950 0.047 0.000 2.563 85 F HA 0.478 5.005 4.527 -0.000 0.000 0.316 85 F C -0.228 175.628 175.800 0.094 0.000 1.076 85 F CA -0.714 57.350 58.000 0.107 0.000 0.921 85 F CB 1.648 40.777 39.000 0.214 0.000 1.209 85 F HN 0.140 nan 8.300 nan 0.000 0.462 86 L N 2.401 123.772 121.223 0.246 0.000 2.283 86 L HA 0.315 4.655 4.340 -0.001 0.000 0.287 86 L C 0.100 177.034 176.870 0.107 0.000 1.073 86 L CA -0.244 54.682 54.840 0.142 0.000 0.822 86 L CB 0.720 42.836 42.059 0.095 0.000 1.186 86 L HN 0.638 nan 8.230 nan 0.000 0.436 87 E N 5.290 125.521 120.200 0.052 0.000 2.194 87 E HA 0.310 4.659 4.350 -0.001 0.000 0.284 87 E C -0.786 175.722 176.600 -0.154 0.000 1.035 87 E CA -0.634 55.657 56.400 -0.181 0.000 0.836 87 E CB 0.706 30.402 29.700 -0.006 0.000 1.070 87 E HN 0.451 nan 8.360 nan 0.000 0.401 88 R N 3.232 123.622 120.500 -0.184 0.000 2.808 88 R HA 0.373 4.713 4.340 -0.001 0.000 0.272 88 R C -0.785 175.495 176.300 -0.034 0.000 0.995 88 R CA -1.123 54.937 56.100 -0.067 0.000 0.917 88 R CB 1.131 31.464 30.300 0.055 0.000 1.217 88 R HN 0.542 nan 8.270 nan 0.000 0.471 89 L N 1.140 122.362 121.223 -0.002 0.000 2.417 89 L HA 0.309 4.649 4.340 -0.001 0.000 0.268 89 L C -0.313 176.623 176.870 0.110 0.000 1.158 89 L CA 0.351 55.213 54.840 0.038 0.000 0.819 89 L CB 0.628 42.699 42.059 0.020 0.000 1.112 89 L HN 0.576 nan 8.230 nan 0.000 0.458 90 E N 2.101 122.396 120.200 0.158 0.000 2.308 90 E HA 0.310 4.660 4.350 -0.001 0.000 0.275 90 E C -0.846 175.907 176.600 0.255 0.000 0.890 90 E CA -0.302 56.227 56.400 0.214 0.000 0.754 90 E CB 1.188 31.030 29.700 0.238 0.000 1.207 90 E HN 0.591 nan 8.360 nan 0.000 0.426 91 E N 2.697 123.020 120.200 0.206 0.000 2.539 91 E HA -0.337 4.013 4.350 -0.001 0.000 0.253 91 E C -0.624 176.069 176.600 0.154 0.000 1.145 91 E CA 0.787 57.305 56.400 0.197 0.000 0.738 91 E CB -1.641 28.230 29.700 0.286 0.000 1.308 91 E HN 0.803 nan 8.360 nan 0.000 0.409 92 N N -2.154 116.615 118.700 0.115 0.000 2.714 92 N HA -0.286 4.453 4.740 -0.001 0.000 0.250 92 N C 0.354 175.923 175.510 0.098 0.000 1.117 92 N CA 1.614 54.711 53.050 0.078 0.000 0.719 92 N CB -0.782 37.733 38.487 0.047 0.000 1.081 92 N HN 0.630 nan 8.380 nan 0.000 0.557 93 H N -2.584 116.441 119.070 -0.075 0.000 2.129 93 H HA 0.251 4.807 4.556 -0.001 0.000 0.165 93 H C -0.341 174.829 175.328 -0.263 0.000 0.928 93 H CA 0.305 56.206 56.048 -0.246 0.000 0.904 93 H CB 0.273 29.755 29.762 -0.466 0.000 0.940 93 H HN 0.154 nan 8.280 nan 0.000 0.394 94 Y N 0.868 121.141 120.300 -0.044 0.000 2.340 94 Y HA 0.406 4.956 4.550 -0.001 0.000 0.327 94 Y C 0.193 176.088 175.900 -0.009 0.000 1.321 94 Y CA -0.671 57.384 58.100 -0.075 0.000 1.433 94 Y CB 0.444 38.910 38.460 0.010 0.000 1.373 94 Y HN 0.154 nan 8.280 nan 0.000 0.538 95 N N -0.235 118.619 118.700 0.256 0.000 2.399 95 N HA 0.449 5.189 4.740 -0.001 0.000 0.295 95 N C -1.015 174.575 175.510 0.134 0.000 1.048 95 N CA -0.660 52.452 53.050 0.102 0.000 0.886 95 N CB 1.570 40.132 38.487 0.124 0.000 1.185 95 N HN 0.635 nan 8.380 nan 0.000 0.487 96 T N -1.439 113.066 114.554 -0.082 0.000 2.907 96 T HA 0.628 4.978 4.350 -0.001 0.000 0.292 96 T C -1.202 173.325 174.700 -0.289 0.000 1.043 96 T CA -0.621 61.523 62.100 0.073 0.000 1.003 96 T CB 0.900 69.916 68.868 0.248 0.000 1.084 96 T HN 0.275 nan 8.240 nan 0.000 0.483 97 Y N 0.739 121.193 120.300 0.258 0.000 2.327 97 Y HA 0.575 5.125 4.550 -0.001 0.000 0.325 97 Y C -0.211 175.841 175.900 0.253 0.000 0.999 97 Y CA -1.150 57.046 58.100 0.161 0.000 1.195 97 Y CB 1.288 39.669 38.460 -0.133 0.000 1.132 97 Y HN 0.597 nan 8.280 nan 0.000 0.455 98 I N 2.206 122.951 120.570 0.292 0.000 2.359 98 I HA 0.227 4.397 4.170 -0.001 0.000 0.294 98 I C 0.378 176.666 176.117 0.284 0.000 0.987 98 I CA -0.745 60.606 61.300 0.085 0.000 1.225 98 I CB 1.633 39.503 38.000 -0.217 0.000 1.366 98 I HN 0.538 nan 8.210 nan 0.000 0.466 99 S N 5.918 121.784 115.700 0.277 0.000 2.555 99 S HA -0.023 4.447 4.470 -0.001 0.000 0.293 99 S C 1.227 175.776 174.600 -0.084 0.000 1.248 99 S CA -0.057 58.191 58.200 0.080 0.000 1.096 99 S CB 0.328 63.697 63.200 0.280 0.000 0.881 99 S HN 0.759 nan 8.310 nan 0.000 0.498 100 K N 4.447 124.717 120.400 -0.217 0.000 2.026 100 K HA -0.151 4.168 4.320 -0.001 0.000 0.208 100 K C 2.076 178.546 176.600 -0.217 0.000 1.048 100 K CA 1.679 57.861 56.287 -0.175 0.000 0.929 100 K CB -0.241 32.154 32.500 -0.174 0.000 0.713 100 K HN 0.724 nan 8.250 nan 0.000 0.439 101 K N -0.239 119.988 120.400 -0.289 0.000 2.103 101 K HA -0.158 4.162 4.320 -0.001 0.000 0.207 101 K C 0.836 177.050 176.600 -0.645 0.000 1.048 101 K CA 1.491 57.515 56.287 -0.438 0.000 0.930 101 K CB 0.037 32.251 32.500 -0.476 0.000 0.716 101 K HN 0.339 nan 8.250 nan 0.000 0.444 102 H N -0.961 117.965 119.070 -0.240 0.000 2.469 102 H HA 0.286 4.842 4.556 -0.001 0.000 0.286 102 H C 1.082 176.183 175.328 -0.378 0.000 1.106 102 H CA 0.378 56.159 56.048 -0.444 0.000 1.055 102 H CB 0.787 30.091 29.762 -0.762 0.000 1.618 102 H HN 0.293 nan 8.280 nan 0.000 0.559 103 A N 1.148 123.856 122.820 -0.187 0.000 1.917 103 A HA -0.239 4.080 4.320 -0.001 0.000 0.219 103 A C 2.253 179.755 177.584 -0.137 0.000 1.182 103 A CA 1.875 53.824 52.037 -0.146 0.000 0.633 103 A CB -0.313 18.625 19.000 -0.104 0.000 0.819 103 A HN 0.475 nan 8.150 nan 0.000 0.448 104 E N 0.003 120.118 120.200 -0.142 0.000 2.171 104 E HA -0.222 4.127 4.350 -0.001 0.000 0.197 104 E C 1.456 177.996 176.600 -0.100 0.000 0.997 104 E CA 1.507 57.847 56.400 -0.100 0.000 0.810 104 E CB -0.081 29.559 29.700 -0.100 0.000 0.738 104 E HN 0.682 nan 8.360 nan 0.000 0.467 105 K N 0.004 120.279 120.400 -0.210 0.000 2.404 105 K HA 0.059 4.379 4.320 -0.001 0.000 0.194 105 K C -0.027 176.561 176.600 -0.020 0.000 1.023 105 K CA 0.263 56.431 56.287 -0.198 0.000 1.094 105 K CB 0.237 32.410 32.500 -0.545 0.000 0.841 105 K HN 0.029 nan 8.250 nan 0.000 0.523 106 N N 0.554 119.213 118.700 -0.069 0.000 2.727 106 N HA -0.147 4.592 4.740 -0.001 0.000 0.251 106 N C -1.658 173.897 175.510 0.076 0.000 1.040 106 N CA 0.726 53.714 53.050 -0.103 0.000 0.712 106 N CB -1.281 37.281 38.487 0.124 0.000 0.912 106 N HN 0.254 nan 8.380 nan 0.000 0.545 107 W N 0.711 121.898 121.300 -0.187 0.000 2.331 107 W HA 0.532 5.192 4.660 -0.001 0.000 0.306 107 W C 0.427 176.897 176.519 -0.082 0.000 1.162 107 W CA -0.529 56.800 57.345 -0.027 0.000 1.232 107 W CB -0.146 29.337 29.460 0.040 0.000 1.235 107 W HN 0.011 nan 8.180 nan 0.000 0.479 108 F N 1.158 121.249 119.950 0.235 0.000 2.575 108 F HA 0.518 5.045 4.527 -0.000 0.000 0.330 108 F C 0.306 176.201 175.800 0.159 0.000 1.056 108 F CA -1.387 56.722 58.000 0.181 0.000 0.964 108 F CB 0.750 39.789 39.000 0.066 0.000 1.258 108 F HN -0.285 nan 8.300 nan 0.000 0.484 109 V N 1.449 121.585 119.914 0.370 0.000 2.555 109 V HA 0.646 4.766 4.120 -0.001 0.000 0.286 109 V C 0.332 176.618 176.094 0.320 0.000 1.044 109 V CA 0.045 62.455 62.300 0.183 0.000 1.026 109 V CB 0.551 32.310 31.823 -0.106 0.000 0.981 109 V HN 0.884 nan 8.190 nan 0.000 0.480 110 G N 4.623 113.558 108.800 0.224 0.000 2.698 110 G HA2 0.715 4.675 3.960 -0.001 0.000 0.293 110 G HA3 0.715 4.675 3.960 -0.001 0.000 0.293 110 G C -1.585 173.351 174.900 0.059 0.000 1.437 110 G CA -0.621 44.575 45.100 0.159 0.000 0.852 110 G HN 0.551 nan 8.290 nan 0.000 0.499 111 I N 0.916 121.446 120.570 -0.066 0.000 2.499 111 I HA 0.323 4.493 4.170 -0.001 0.000 0.288 111 I C 0.070 176.071 176.117 -0.193 0.000 1.048 111 I CA -0.838 60.386 61.300 -0.126 0.000 1.062 111 I CB 2.416 40.342 38.000 -0.123 0.000 1.238 111 I HN 0.280 nan 8.210 nan 0.000 0.426 112 K N 4.319 124.607 120.400 -0.187 0.000 2.180 112 K HA 0.217 4.537 4.320 -0.001 0.000 0.251 112 K C 0.779 177.284 176.600 -0.159 0.000 1.014 112 K CA -0.441 55.748 56.287 -0.163 0.000 0.913 112 K CB 0.912 33.332 32.500 -0.133 0.000 1.008 112 K HN 0.437 nan 8.250 nan 0.000 0.490 113 K N 1.044 121.391 120.400 -0.089 0.000 2.281 113 K HA -0.183 4.136 4.320 -0.001 0.000 0.203 113 K C 1.191 177.824 176.600 0.054 0.000 1.046 113 K CA 1.639 57.923 56.287 -0.005 0.000 0.938 113 K CB -0.187 32.300 32.500 -0.022 0.000 0.737 113 K HN 0.516 nan 8.250 nan 0.000 0.458 114 N N -0.418 118.249 118.700 -0.056 0.000 2.398 114 N HA 0.009 4.748 4.740 -0.001 0.000 0.188 114 N C 0.923 176.329 175.510 -0.173 0.000 1.122 114 N CA 0.855 53.875 53.050 -0.050 0.000 0.866 114 N CB 0.590 39.049 38.487 -0.045 0.000 0.970 114 N HN 0.208 nan 8.380 nan 0.000 0.462 115 G N -0.588 107.888 108.800 -0.540 0.000 2.175 115 G HA2 -0.283 3.676 3.960 -0.001 0.000 0.244 115 G HA3 -0.283 3.676 3.960 -0.001 0.000 0.244 115 G C -0.015 174.652 174.900 -0.389 0.000 0.982 115 G CA 0.390 44.975 45.100 -0.858 0.000 0.641 115 G HN 0.896 nan 8.290 nan 0.000 0.527 116 S N -0.499 115.053 115.700 -0.247 0.000 2.554 116 S HA 0.654 5.124 4.470 -0.001 0.000 0.278 116 S C 0.645 175.163 174.600 -0.135 0.000 1.242 116 S CA -0.214 57.898 58.200 -0.148 0.000 1.051 116 S CB 1.843 64.984 63.200 -0.099 0.000 0.986 116 S HN 0.761 nan 8.310 nan 0.000 0.502 117 C N 3.142 122.387 119.300 -0.090 0.000 2.657 117 C HA 0.362 4.822 4.460 -0.001 0.000 0.404 117 C C 1.126 176.076 174.990 -0.067 0.000 1.291 117 C CA -0.507 58.473 59.018 -0.063 0.000 2.218 117 C CB -0.303 27.420 27.740 -0.028 0.000 2.687 117 C HN 0.846 nan 8.230 nan 0.000 0.634 118 K N 1.118 121.482 120.400 -0.060 0.000 2.118 118 K HA 0.336 4.655 4.320 -0.001 0.000 0.264 118 K C 0.146 176.693 176.600 -0.089 0.000 1.000 118 K CA -0.307 55.934 56.287 -0.078 0.000 0.929 118 K CB 0.708 33.158 32.500 -0.084 0.000 1.021 118 K HN 0.587 nan 8.250 nan 0.000 0.463 119 R N 0.621 121.041 120.500 -0.133 0.000 2.357 119 R HA 0.081 4.421 4.340 -0.001 0.000 0.296 119 R C 1.269 177.367 176.300 -0.337 0.000 1.052 119 R CA 0.123 56.094 56.100 -0.216 0.000 0.988 119 R CB 0.902 31.074 30.300 -0.213 0.000 1.025 119 R HN 0.893 nan 8.270 nan 0.000 0.469 120 G N 4.845 113.306 108.800 -0.565 0.000 2.732 120 G HA2 -0.278 3.681 3.960 -0.001 0.000 0.222 120 G HA3 -0.278 3.681 3.960 -0.001 0.000 0.222 120 G C -1.039 173.297 174.900 -0.940 0.000 1.203 120 G CA 0.654 45.200 45.100 -0.923 0.000 0.780 120 G HN 0.594 nan 8.290 nan 0.000 0.621 121 P HA -0.060 nan 4.420 nan 0.000 0.221 121 P C 1.598 178.861 177.300 -0.063 0.000 1.145 121 P CA 0.878 63.798 63.100 -0.300 0.000 0.795 121 P CB 0.045 31.649 31.700 -0.159 0.000 0.775 122 R N -0.743 119.682 120.500 -0.125 0.000 2.297 122 R HA 0.115 4.454 4.340 -0.001 0.000 0.197 122 R C 1.092 177.374 176.300 -0.030 0.000 0.943 122 R CA 0.458 56.536 56.100 -0.035 0.000 1.038 122 R CB -1.512 28.742 30.300 -0.076 0.000 0.957 122 R HN 0.315 nan 8.270 nan 0.000 0.484 123 T N -0.260 114.289 114.554 -0.008 0.000 2.927 123 T HA 0.513 4.862 4.350 -0.001 0.000 0.281 123 T C 0.063 174.834 174.700 0.117 0.000 0.998 123 T CA -0.596 61.480 62.100 -0.041 0.000 1.019 123 T CB 1.666 70.605 68.868 0.118 0.000 1.061 123 T HN 0.444 nan 8.240 nan 0.000 0.518 124 H N -1.130 117.971 119.070 0.051 0.000 3.005 124 H HA 0.203 4.759 4.556 -0.001 0.000 0.311 124 H C -1.741 173.487 175.328 -0.168 0.000 1.366 124 H CA -0.990 55.118 56.048 0.100 0.000 1.210 124 H CB -0.078 29.775 29.762 0.152 0.000 1.894 124 H HN 0.542 nan 8.280 nan 0.000 0.520 125 Y N 0.777 121.198 120.300 0.201 0.000 2.810 125 Y HA 0.242 4.792 4.550 -0.001 0.000 0.332 125 Y C 1.784 177.742 175.900 0.097 0.000 1.243 125 Y CA 2.810 60.937 58.100 0.045 0.000 1.537 125 Y CB 0.278 38.867 38.460 0.215 0.000 1.265 125 Y HN 1.058 nan 8.280 nan 0.000 0.572 126 G N 1.986 110.894 108.800 0.181 0.000 2.213 126 G HA2 -0.217 3.743 3.960 -0.001 0.000 0.226 126 G HA3 -0.217 3.743 3.960 -0.001 0.000 0.226 126 G C 0.170 175.087 174.900 0.028 0.000 0.992 126 G CA -0.228 44.948 45.100 0.126 0.000 0.632 126 G HN 0.546 nan 8.290 nan 0.000 0.511 127 Q N -0.137 119.602 119.800 -0.102 0.000 2.312 127 Q HA 0.531 4.871 4.340 -0.001 0.000 0.236 127 Q C 1.015 176.873 176.000 -0.236 0.000 0.965 127 Q CA -0.572 55.105 55.803 -0.211 0.000 0.894 127 Q CB 0.764 29.250 28.738 -0.419 0.000 1.225 127 Q HN 0.010 nan 8.270 nan 0.000 0.478 128 K N 0.667 120.933 120.400 -0.225 0.000 2.186 128 K HA 0.037 4.356 4.320 -0.001 0.000 0.202 128 K C 1.655 178.046 176.600 -0.347 0.000 1.052 128 K CA 0.932 57.056 56.287 -0.271 0.000 0.965 128 K CB -0.433 31.941 32.500 -0.210 0.000 0.746 128 K HN 0.653 nan 8.250 nan 0.000 0.457 129 A N 1.657 124.291 122.820 -0.309 0.000 2.070 129 A HA -0.107 4.212 4.320 -0.001 0.000 0.220 129 A C 1.951 179.316 177.584 -0.365 0.000 1.159 129 A CA 1.334 53.177 52.037 -0.322 0.000 0.656 129 A CB -0.790 18.065 19.000 -0.241 0.000 0.800 129 A HN 0.444 nan 8.150 nan 0.000 0.453 130 I N -3.280 117.086 120.570 -0.341 0.000 3.793 130 I HA 0.276 4.446 4.170 -0.001 0.000 0.315 130 I C -0.170 175.840 176.117 -0.177 0.000 1.275 130 I CA -0.149 61.026 61.300 -0.208 0.000 1.214 130 I CB -0.109 37.654 38.000 -0.395 0.000 1.018 130 I HN -0.010 nan 8.210 nan 0.000 0.439 131 L N 2.176 123.129 121.223 -0.451 0.000 2.278 131 L HA 0.431 4.771 4.340 -0.001 0.000 0.287 131 L C -0.894 175.674 176.870 -0.504 0.000 1.072 131 L CA -0.095 54.460 54.840 -0.475 0.000 0.819 131 L CB 0.419 41.904 42.059 -0.957 0.000 1.176 131 L HN 0.027 nan 8.230 nan 0.000 0.435 132 F N 3.388 123.375 119.950 0.063 0.000 2.579 132 F HA 0.649 5.176 4.527 -0.001 0.000 0.324 132 F C -0.160 175.820 175.800 0.300 0.000 1.058 132 F CA -0.700 57.408 58.000 0.180 0.000 0.944 132 F CB 1.892 41.033 39.000 0.236 0.000 1.245 132 F HN 0.161 nan 8.300 nan 0.000 0.477 133 L N 3.677 125.203 121.223 0.506 0.000 2.376 133 L HA 0.459 4.799 4.340 -0.001 0.000 0.275 133 L C -2.660 174.406 176.870 0.326 0.000 0.987 133 L CA -2.002 53.040 54.840 0.337 0.000 0.828 133 L CB 2.205 44.425 42.059 0.270 0.000 1.249 133 L HN 0.266 nan 8.230 nan 0.000 0.409 134 P HA 0.287 nan 4.420 nan 0.000 0.287 134 P C -0.993 176.395 177.300 0.147 0.000 1.307 134 P CA -0.084 63.137 63.100 0.201 0.000 0.777 134 P CB 0.700 32.493 31.700 0.155 0.000 0.883 135 L N 5.902 127.227 121.223 0.170 0.000 2.331 135 L HA 0.556 4.895 4.340 -0.001 0.000 0.275 135 L C -2.159 174.750 176.870 0.065 0.000 1.022 135 L CA -2.891 52.016 54.840 0.111 0.000 0.812 135 L CB 1.421 43.564 42.059 0.141 0.000 1.257 135 L HN 0.099 nan 8.230 nan 0.000 0.435 136 P HA 0.059 nan 4.420 nan 0.000 0.272 136 P C -0.364 176.928 177.300 -0.014 0.000 1.230 136 P CA -0.307 62.798 63.100 0.008 0.000 0.788 136 P CB 0.728 32.428 31.700 -0.001 0.000 0.949 137 V N 0.000 119.897 119.914 -0.029 0.000 2.409 137 V HA 0.000 4.120 4.120 -0.001 0.000 0.244 137 V CA 0.000 62.264 62.300 -0.061 0.000 1.235 137 V CB 0.000 31.785 31.823 -0.064 0.000 1.184 137 V HN 0.000 nan 8.190 nan 0.000 0.556