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 1jqz_1_B DATA FIRST_RESID 1 DATA SEQUENCE FNLPPGNYKK PKLLYCSNGG HFLRILPDGT VDGTRDRSDQ HIQLQLSAES DATA SEQUENCE VGEVYIKSTE TGQYLAMDTD GLLYGSQTPN EECLFLERLE ENHYNTYISK DATA SEQUENCE KHAEKNWFVG LKKNGSCKRG 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 0.000 175.824 175.800 0.041 0.000 0.967 1 F CA 0.000 58.025 58.000 0.041 0.000 1.383 1 F CB 0.000 39.018 39.000 0.030 0.000 1.145 2 N N 3.287 121.988 118.700 0.002 0.000 2.411 2 N HA 0.436 5.176 4.740 0.000 0.000 0.259 2 N C -0.545 174.884 175.510 -0.135 0.000 1.103 2 N CA 0.123 53.151 53.050 -0.036 0.000 0.954 2 N CB 1.493 39.991 38.487 0.018 0.000 1.085 2 N HN 0.290 nan 8.380 nan 0.000 0.485 3 L N 3.557 124.671 121.223 -0.182 0.000 2.334 3 L HA 0.529 4.870 4.340 0.000 0.000 0.275 3 L C -1.966 174.843 176.870 -0.100 0.000 1.036 3 L CA -1.942 52.780 54.840 -0.197 0.000 0.807 3 L CB 1.202 43.099 42.059 -0.269 0.000 1.231 3 L HN 0.229 nan 8.230 nan 0.000 0.438 4 P HA 0.291 nan 4.420 nan 0.000 0.277 4 P C -2.554 174.709 177.300 -0.062 0.000 1.240 4 P CA -1.291 61.775 63.100 -0.056 0.000 0.798 4 P CB -0.237 31.438 31.700 -0.041 0.000 0.979 5 P HA 0.444 nan 4.420 nan 0.000 0.274 5 P C -0.010 177.245 177.300 -0.075 0.000 1.256 5 P CA 0.284 63.349 63.100 -0.057 0.000 0.795 5 P CB 0.298 31.974 31.700 -0.039 0.000 1.038 6 G N 0.396 109.139 108.800 -0.095 0.000 2.576 6 G HA2 0.134 4.094 3.960 0.000 0.000 0.686 6 G HA3 0.134 4.094 3.960 0.000 0.000 0.686 6 G C -1.101 173.650 174.900 -0.248 0.000 1.242 6 G CA -0.408 44.621 45.100 -0.120 0.000 0.819 6 G HN 1.007 nan 8.290 nan 0.000 0.655 7 N N -1.760 116.776 118.700 -0.273 0.000 3.038 7 N HA 0.742 5.482 4.740 0.000 0.000 0.307 7 N C -0.014 175.238 175.510 -0.431 0.000 1.441 7 N CA -1.007 51.757 53.050 -0.477 0.000 0.772 7 N CB 0.790 39.135 38.487 -0.237 0.000 1.651 7 N HN 0.473 nan 8.380 nan 0.000 0.593 8 Y N -1.017 119.309 120.300 0.045 0.000 2.584 8 Y HA 0.445 4.995 4.550 0.000 0.000 0.254 8 Y C 1.175 177.098 175.900 0.039 0.000 1.177 8 Y CA -0.700 57.429 58.100 0.049 0.000 1.216 8 Y CB -0.053 38.445 38.460 0.065 0.000 1.172 8 Y HN 0.429 nan 8.280 nan 0.000 0.529 9 K N 1.245 121.707 120.400 0.104 0.000 2.044 9 K HA -0.137 4.184 4.320 0.000 0.000 0.210 9 K C 0.364 177.008 176.600 0.072 0.000 1.049 9 K CA 1.452 57.784 56.287 0.076 0.000 0.927 9 K CB -0.023 32.498 32.500 0.035 0.000 0.713 9 K HN 0.283 nan 8.250 nan 0.000 0.443 10 K N 0.410 120.850 120.400 0.066 0.000 2.295 10 K HA 0.348 4.668 4.320 0.000 0.000 0.239 10 K C -2.677 173.961 176.600 0.063 0.000 0.991 10 K CA -2.329 53.988 56.287 0.051 0.000 0.845 10 K CB 1.341 33.859 32.500 0.030 0.000 1.197 10 K HN -0.209 nan 8.250 nan 0.000 0.441 11 P HA 0.074 nan 4.420 nan 0.000 0.272 11 P C -1.016 176.304 177.300 0.033 0.000 1.240 11 P CA -0.188 62.929 63.100 0.030 0.000 0.791 11 P CB 0.525 32.225 31.700 -0.000 0.000 0.978 12 K N -0.106 120.314 120.400 0.033 0.000 2.533 12 K HA 0.533 4.853 4.320 0.000 0.000 0.284 12 K C -1.358 175.269 176.600 0.045 0.000 1.025 12 K CA -0.875 55.440 56.287 0.047 0.000 0.900 12 K CB 0.811 33.362 32.500 0.086 0.000 1.519 12 K HN 0.225 nan 8.250 nan 0.000 0.432 13 L N 1.060 122.334 121.223 0.085 0.000 2.331 13 L HA 0.532 4.873 4.340 0.000 0.000 0.275 13 L C -0.350 176.680 176.870 0.266 0.000 1.022 13 L CA -1.218 53.711 54.840 0.149 0.000 0.812 13 L CB 1.229 43.366 42.059 0.130 0.000 1.257 13 L HN 0.380 nan 8.230 nan 0.000 0.435 14 L N 2.823 124.229 121.223 0.306 0.000 2.295 14 L HA 0.342 4.682 4.340 0.000 0.000 0.281 14 L C -1.051 176.153 176.870 0.557 0.000 1.018 14 L CA -0.497 54.548 54.840 0.341 0.000 0.841 14 L CB 0.993 43.065 42.059 0.022 0.000 1.218 14 L HN 0.456 nan 8.230 nan 0.000 0.424 15 Y N 3.956 124.494 120.300 0.397 0.000 2.383 15 Y HA 0.256 4.806 4.550 0.000 0.000 0.344 15 Y C 0.037 175.975 175.900 0.062 0.000 0.986 15 Y CA -0.573 57.620 58.100 0.156 0.000 1.175 15 Y CB 1.085 39.575 38.460 0.050 0.000 1.152 15 Y HN 0.596 nan 8.280 nan 0.000 0.511 16 C N 7.062 125.970 119.300 -0.654 0.000 2.394 16 C HA 0.260 4.720 4.460 0.000 0.000 0.362 16 C C 1.767 176.171 174.990 -0.977 0.000 1.268 16 C CA 0.395 58.874 59.018 -0.898 0.000 1.828 16 C CB -1.167 26.060 27.740 -0.855 0.000 2.442 16 C HN 1.118 nan 8.230 nan 0.000 0.549 17 S N 5.248 120.516 115.700 -0.721 0.000 2.359 17 S HA -0.243 4.227 4.470 0.000 0.000 0.223 17 S C 1.824 176.187 174.600 -0.396 0.000 1.039 17 S CA 2.156 60.073 58.200 -0.471 0.000 1.042 17 S CB -0.724 62.205 63.200 -0.452 0.000 0.915 17 S HN 0.907 nan 8.310 nan 0.000 0.439 18 N N 2.581 121.042 118.700 -0.399 0.000 2.106 18 N HA -0.133 4.608 4.740 0.000 0.000 0.200 18 N C 1.466 176.871 175.510 -0.174 0.000 1.014 18 N CA 2.387 55.276 53.050 -0.269 0.000 0.891 18 N CB -1.134 37.193 38.487 -0.267 0.000 1.069 18 N HN 0.650 nan 8.380 nan 0.000 0.490 19 G N -3.380 105.340 108.800 -0.134 0.000 3.274 19 G HA2 0.386 4.346 3.960 0.000 0.000 0.250 19 G HA3 0.386 4.346 3.960 0.000 0.000 0.250 19 G C 0.411 175.112 174.900 -0.333 0.000 1.024 19 G CA 0.390 45.458 45.100 -0.053 0.000 0.840 19 G HN 0.686 nan 8.290 nan 0.000 0.522 20 G N 0.518 109.058 108.800 -0.433 0.000 2.326 20 G HA2 -0.189 3.771 3.960 0.000 0.000 0.286 20 G HA3 -0.189 3.771 3.960 0.000 0.000 0.286 20 G C -0.307 174.186 174.900 -0.678 0.000 1.096 20 G CA 0.119 44.870 45.100 -0.581 0.000 1.003 20 G HN 0.747 nan 8.290 nan 0.000 0.503 21 H N -1.431 117.314 119.070 -0.542 0.000 2.679 21 H HA 0.710 5.266 4.556 0.000 0.000 0.367 21 H C -0.112 175.005 175.328 -0.353 0.000 1.162 21 H CA -0.925 54.925 56.048 -0.331 0.000 1.181 21 H CB 0.963 30.646 29.762 -0.131 0.000 1.693 21 H HN 0.151 nan 8.280 nan 0.000 0.538 22 F N 1.141 121.241 119.950 0.249 0.000 2.394 22 F HA 0.180 4.707 4.527 0.000 0.000 0.340 22 F C 0.207 176.112 175.800 0.176 0.000 1.105 22 F CA -0.900 57.239 58.000 0.231 0.000 1.124 22 F CB 0.599 39.718 39.000 0.197 0.000 1.145 22 F HN 0.269 nan 8.300 nan 0.000 0.505 23 L N 4.491 125.914 121.223 0.335 0.000 2.513 23 L HA 0.221 4.561 4.340 0.000 0.000 0.272 23 L C -0.009 176.938 176.870 0.129 0.000 1.187 23 L CA 0.420 55.364 54.840 0.173 0.000 0.895 23 L CB 0.019 42.095 42.059 0.028 0.000 1.147 23 L HN 0.683 nan 8.230 nan 0.000 0.483 24 R N 5.272 125.827 120.500 0.092 0.000 2.621 24 R HA 0.622 4.963 4.340 0.000 0.000 0.292 24 R C -1.391 174.929 176.300 0.034 0.000 0.969 24 R CA -0.665 55.487 56.100 0.086 0.000 0.887 24 R CB 1.099 31.471 30.300 0.120 0.000 1.180 24 R HN 0.731 nan 8.270 nan 0.000 0.450 25 I N 6.419 127.008 120.570 0.031 0.000 2.428 25 I HA 0.222 4.393 4.170 0.000 0.000 0.279 25 I C -0.131 175.949 176.117 -0.062 0.000 1.040 25 I CA -0.598 60.693 61.300 -0.014 0.000 1.171 25 I CB 1.288 39.268 38.000 -0.034 0.000 1.312 25 I HN 0.449 nan 8.210 nan 0.000 0.470 26 L N 7.405 128.559 121.223 -0.114 0.000 2.473 26 L HA 0.177 4.517 4.340 0.000 0.000 0.268 26 L C -1.118 175.599 176.870 -0.254 0.000 1.215 26 L CA -1.250 53.425 54.840 -0.275 0.000 0.823 26 L CB 0.276 42.227 42.059 -0.180 0.000 1.099 26 L HN 0.318 nan 8.230 nan 0.000 0.483 27 P HA -0.144 nan 4.420 nan 0.000 0.222 27 P C 0.501 177.747 177.300 -0.091 0.000 1.147 27 P CA 0.970 63.956 63.100 -0.191 0.000 0.790 27 P CB -0.054 31.542 31.700 -0.173 0.000 0.780 28 D N -1.589 118.760 120.400 -0.085 0.000 2.340 28 D HA 0.075 4.715 4.640 0.000 0.000 0.220 28 D C 1.416 177.713 176.300 -0.006 0.000 1.039 28 D CA 0.521 54.499 54.000 -0.036 0.000 0.866 28 D CB -0.880 39.901 40.800 -0.033 0.000 0.913 28 D HN 0.220 nan 8.370 nan 0.000 0.523 29 G N -0.539 108.257 108.800 -0.007 0.000 2.176 29 G HA2 -0.267 3.693 3.960 0.000 0.000 0.253 29 G HA3 -0.267 3.693 3.960 0.000 0.000 0.253 29 G C 0.425 175.359 174.900 0.056 0.000 0.979 29 G CA 0.378 45.507 45.100 0.048 0.000 0.641 29 G HN 0.650 nan 8.290 nan 0.000 0.530 30 T N 0.296 114.858 114.554 0.013 0.000 2.913 30 T HA 0.520 4.871 4.350 0.000 0.000 0.297 30 T C 0.275 174.978 174.700 0.005 0.000 1.029 30 T CA 0.285 62.394 62.100 0.015 0.000 1.104 30 T CB 1.156 70.020 68.868 -0.007 0.000 0.964 30 T HN 0.650 nan 8.240 nan 0.000 0.532 31 V N 6.105 126.028 119.914 0.014 0.000 2.495 31 V HA 0.608 4.728 4.120 0.000 0.000 0.298 31 V C -0.332 175.758 176.094 -0.006 0.000 1.031 31 V CA -0.600 61.700 62.300 0.001 0.000 0.871 31 V CB 1.833 33.656 31.823 0.000 0.000 0.988 31 V HN 1.112 nan 8.190 nan 0.000 0.432 32 D N 2.935 123.332 120.400 -0.005 0.000 3.376 32 D HA 0.579 5.219 4.640 0.000 0.000 0.344 32 D C -0.326 175.977 176.300 0.004 0.000 1.428 32 D CA -0.108 53.881 54.000 -0.018 0.000 0.949 32 D CB 1.431 42.215 40.800 -0.026 0.000 1.451 32 D HN 0.764 nan 8.370 nan 0.000 0.578 33 G N -1.608 107.177 108.800 -0.025 0.000 2.612 33 G HA2 0.555 4.515 3.960 0.000 0.000 0.298 33 G HA3 0.555 4.515 3.960 0.000 0.000 0.298 33 G C -1.435 173.548 174.900 0.138 0.000 1.336 33 G CA -0.445 44.686 45.100 0.051 0.000 0.953 33 G HN 0.539 nan 8.290 nan 0.000 0.482 34 T N -0.641 114.090 114.554 0.295 0.000 2.909 34 T HA 0.423 4.774 4.350 0.000 0.000 0.299 34 T C 0.792 175.727 174.700 0.392 0.000 1.073 34 T CA -0.660 61.638 62.100 0.330 0.000 0.999 34 T CB 1.653 70.667 68.868 0.243 0.000 1.098 34 T HN 0.402 nan 8.240 nan 0.000 0.477 35 R N 1.220 121.885 120.500 0.275 0.000 2.297 35 R HA 0.108 4.448 4.340 0.000 0.000 0.197 35 R C -0.084 176.410 176.300 0.323 0.000 0.943 35 R CA -0.030 56.182 56.100 0.187 0.000 1.038 35 R CB 0.149 30.453 30.300 0.008 0.000 0.957 35 R HN 0.501 nan 8.270 nan 0.000 0.484 36 D N 1.238 121.805 120.400 0.279 0.000 2.374 36 D HA 0.014 4.655 4.640 0.000 0.000 0.240 36 D C 0.766 177.134 176.300 0.113 0.000 1.229 36 D CA 0.094 54.202 54.000 0.180 0.000 0.895 36 D CB 0.596 41.461 40.800 0.109 0.000 1.046 36 D HN -0.093 nan 8.370 nan 0.000 0.498 37 R N 1.796 122.328 120.500 0.055 0.000 2.241 37 R HA -0.101 4.239 4.340 0.000 0.000 0.224 37 R C 1.613 177.791 176.300 -0.202 0.000 1.101 37 R CA 1.106 57.064 56.100 -0.236 0.000 0.995 37 R CB 0.162 30.379 30.300 -0.137 0.000 0.870 37 R HN 0.468 nan 8.270 nan 0.000 0.463 38 S N -0.397 115.249 115.700 -0.090 0.000 2.558 38 S HA -0.039 4.432 4.470 0.000 0.000 0.217 38 S C 0.567 175.115 174.600 -0.087 0.000 0.975 38 S CA -0.345 57.804 58.200 -0.083 0.000 0.912 38 S CB 0.093 63.266 63.200 -0.045 0.000 0.776 38 S HN 0.122 nan 8.310 nan 0.000 0.526 39 D N 1.820 122.178 120.400 -0.070 0.000 2.533 39 D HA -0.034 4.606 4.640 0.000 0.000 0.236 39 D C 0.516 176.736 176.300 -0.134 0.000 1.137 39 D CA 0.335 54.302 54.000 -0.056 0.000 0.867 39 D CB 0.752 41.567 40.800 0.025 0.000 1.170 39 D HN 0.255 nan 8.370 nan 0.000 0.474 40 Q N 2.395 122.053 119.800 -0.236 0.000 2.444 40 Q HA -0.060 4.281 4.340 0.000 0.000 0.206 40 Q C 0.562 176.249 176.000 -0.521 0.000 0.948 40 Q CA 0.674 56.245 55.803 -0.387 0.000 0.946 40 Q CB -0.017 28.447 28.738 -0.456 0.000 1.027 40 Q HN 0.614 nan 8.270 nan 0.000 0.513 41 H N -0.388 118.668 119.070 -0.023 0.000 2.520 41 H HA 0.184 4.740 4.556 0.000 0.000 0.284 41 H C 1.615 176.931 175.328 -0.019 0.000 1.037 41 H CA -0.059 55.977 56.048 -0.021 0.000 1.168 41 H CB 0.267 30.024 29.762 -0.009 0.000 1.497 41 H HN 0.205 nan 8.280 nan 0.000 0.547 42 I N -2.012 118.570 120.570 0.020 0.000 3.968 42 I HA 0.167 4.338 4.170 0.000 0.000 0.328 42 I C -0.397 175.705 176.117 -0.024 0.000 1.290 42 I CA -0.328 60.984 61.300 0.020 0.000 1.163 42 I CB 0.274 38.282 38.000 0.013 0.000 1.024 42 I HN -0.100 nan 8.210 nan 0.000 0.413 43 Q N 3.187 122.954 119.800 -0.055 0.000 2.307 43 Q HA 0.601 4.941 4.340 0.000 0.000 0.259 43 Q C -0.962 175.010 176.000 -0.047 0.000 0.998 43 Q CA 0.533 56.301 55.803 -0.058 0.000 0.923 43 Q CB 1.240 29.934 28.738 -0.073 0.000 1.196 43 Q HN 0.441 nan 8.270 nan 0.000 0.416 44 L N 1.915 123.115 121.223 -0.039 0.000 2.346 44 L HA 0.528 4.868 4.340 0.000 0.000 0.274 44 L C -0.333 176.517 176.870 -0.033 0.000 1.007 44 L CA -1.241 53.566 54.840 -0.054 0.000 0.818 44 L CB 1.851 43.864 42.059 -0.076 0.000 1.284 44 L HN 0.421 nan 8.230 nan 0.000 0.424 45 Q N 2.619 122.390 119.800 -0.047 0.000 2.372 45 Q HA 0.537 4.878 4.340 0.000 0.000 0.259 45 Q C -1.425 174.568 176.000 -0.011 0.000 0.993 45 Q CA -0.336 55.459 55.803 -0.013 0.000 0.854 45 Q CB 1.389 30.114 28.738 -0.021 0.000 1.231 45 Q HN 0.436 nan 8.270 nan 0.000 0.462 46 L N 2.441 123.673 121.223 0.016 0.000 2.379 46 L HA 0.727 5.067 4.340 0.000 0.000 0.269 46 L C -0.242 176.521 176.870 -0.178 0.000 1.084 46 L CA 0.171 54.959 54.840 -0.087 0.000 0.802 46 L CB 1.737 43.748 42.059 -0.081 0.000 1.175 46 L HN 0.863 nan 8.230 nan 0.000 0.448 47 S N 0.618 116.140 115.700 -0.297 0.000 2.533 47 S HA 0.899 5.369 4.470 0.000 0.000 0.271 47 S C -0.834 173.623 174.600 -0.239 0.000 1.143 47 S CA -0.710 57.369 58.200 -0.201 0.000 0.891 47 S CB 1.399 64.639 63.200 0.067 0.000 1.105 47 S HN 0.806 nan 8.310 nan 0.000 0.468 48 A N 1.086 123.816 122.820 -0.150 0.000 2.286 48 A HA 0.813 5.133 4.320 0.000 0.000 0.286 48 A C 0.583 178.208 177.584 0.068 0.000 1.097 48 A CA -0.210 51.803 52.037 -0.039 0.000 0.821 48 A CB 0.898 19.983 19.000 0.141 0.000 1.076 48 A HN 0.992 nan 8.150 nan 0.000 0.490 49 E N 0.307 120.517 120.200 0.016 0.000 3.332 49 E HA 0.339 4.690 4.350 0.000 0.000 0.315 49 E C 0.460 177.089 176.600 0.049 0.000 0.803 49 E CA 0.551 56.975 56.400 0.041 0.000 1.261 49 E CB 0.183 29.837 29.700 -0.078 0.000 2.649 49 E HN 0.586 nan 8.360 nan 0.000 0.554 50 S N -0.142 115.576 115.700 0.030 0.000 2.681 50 S HA 0.360 4.830 4.470 0.000 0.000 0.270 50 S C -0.503 174.161 174.600 0.106 0.000 1.209 50 S CA -0.647 57.591 58.200 0.064 0.000 0.988 50 S CB 1.218 64.449 63.200 0.052 0.000 1.006 50 S HN 0.262 nan 8.310 nan 0.000 0.558 51 V N 1.777 121.781 119.914 0.150 0.000 2.557 51 V HA 0.327 4.447 4.120 0.000 0.000 0.301 51 V C 1.460 177.698 176.094 0.240 0.000 1.026 51 V CA 1.484 63.909 62.300 0.207 0.000 1.137 51 V CB -0.301 31.681 31.823 0.266 0.000 0.917 51 V HN 1.256 nan 8.190 nan 0.000 0.484 52 G N 3.809 112.686 108.800 0.129 0.000 2.176 52 G HA2 -0.206 3.754 3.960 0.000 0.000 0.253 52 G HA3 -0.206 3.754 3.960 0.000 0.000 0.253 52 G C -0.008 174.931 174.900 0.065 0.000 0.979 52 G CA 0.203 45.318 45.100 0.024 0.000 0.641 52 G HN 0.694 nan 8.290 nan 0.000 0.530 53 E N -0.086 120.153 120.200 0.064 0.000 2.179 53 E HA 0.604 4.954 4.350 0.000 0.000 0.275 53 E C 0.097 176.651 176.600 -0.076 0.000 0.945 53 E CA -0.437 55.955 56.400 -0.013 0.000 0.792 53 E CB 2.665 32.324 29.700 -0.069 0.000 1.125 53 E HN 0.798 nan 8.360 nan 0.000 0.397 54 V N -0.214 119.640 119.914 -0.100 0.000 3.078 54 V HA 0.551 4.671 4.120 0.000 0.000 0.311 54 V C -1.418 174.554 176.094 -0.203 0.000 1.138 54 V CA -0.972 61.230 62.300 -0.164 0.000 1.007 54 V CB 1.105 32.883 31.823 -0.076 0.000 1.045 54 V HN 0.538 nan 8.190 nan 0.000 0.432 55 Y N 1.807 122.117 120.300 0.016 0.000 2.420 55 Y HA 0.777 5.328 4.550 0.000 0.000 0.334 55 Y C 0.117 176.054 175.900 0.062 0.000 1.094 55 Y CA -1.013 57.154 58.100 0.112 0.000 1.126 55 Y CB 2.007 40.552 38.460 0.142 0.000 1.217 55 Y HN 0.575 nan 8.280 nan 0.000 0.462 56 I N 3.493 124.213 120.570 0.250 0.000 2.420 56 I HA 0.322 4.492 4.170 0.000 0.000 0.282 56 I C -0.634 175.475 176.117 -0.012 0.000 1.019 56 I CA -0.661 60.644 61.300 0.007 0.000 1.130 56 I CB 1.295 39.173 38.000 -0.203 0.000 1.262 56 I HN 0.422 nan 8.210 nan 0.000 0.454 57 K N 4.170 124.504 120.400 -0.109 0.000 2.221 57 K HA 0.423 4.744 4.320 0.000 0.000 0.258 57 K C -0.199 176.267 176.600 -0.224 0.000 0.944 57 K CA -0.466 55.632 56.287 -0.315 0.000 0.823 57 K CB 1.857 34.047 32.500 -0.517 0.000 1.113 57 K HN 0.501 nan 8.250 nan 0.000 0.431 58 S N 2.235 117.796 115.700 -0.231 0.000 2.465 58 S HA -0.009 4.461 4.470 0.000 0.000 0.280 58 S C 1.279 175.804 174.600 -0.124 0.000 1.232 58 S CA -0.087 58.037 58.200 -0.128 0.000 1.066 58 S CB 0.479 63.631 63.200 -0.080 0.000 0.929 58 S HN 0.750 nan 8.310 nan 0.000 0.494 59 T N 2.318 116.820 114.554 -0.086 0.000 2.867 59 T HA -0.101 4.249 4.350 0.000 0.000 0.268 59 T C 1.463 176.129 174.700 -0.056 0.000 1.057 59 T CA 1.286 63.341 62.100 -0.075 0.000 1.136 59 T CB -0.370 68.462 68.868 -0.059 0.000 0.874 59 T HN 0.650 nan 8.240 nan 0.000 0.466 60 E N 1.902 122.081 120.200 -0.035 0.000 2.046 60 E HA -0.091 4.260 4.350 0.000 0.000 0.190 60 E C 2.318 178.931 176.600 0.021 0.000 0.982 60 E CA 2.004 58.399 56.400 -0.008 0.000 0.800 60 E CB -0.486 29.208 29.700 -0.009 0.000 0.756 60 E HN 0.766 nan 8.360 nan 0.000 0.449 61 T N -4.629 109.939 114.554 0.023 0.000 2.990 61 T HA 0.331 4.681 4.350 0.000 0.000 0.250 61 T C 1.577 176.249 174.700 -0.046 0.000 1.041 61 T CA 0.599 62.702 62.100 0.004 0.000 1.010 61 T CB 0.460 69.334 68.868 0.011 0.000 1.003 61 T HN 0.339 nan 8.240 nan 0.000 0.499 62 G N 1.271 110.008 108.800 -0.105 0.000 2.176 62 G HA2 -0.258 3.702 3.960 0.000 0.000 0.253 62 G HA3 -0.258 3.702 3.960 0.000 0.000 0.253 62 G C -0.051 174.694 174.900 -0.259 0.000 0.979 62 G CA 0.179 45.175 45.100 -0.172 0.000 0.641 62 G HN 0.704 nan 8.290 nan 0.000 0.530 63 Q N -0.637 119.057 119.800 -0.176 0.000 2.394 63 Q HA 0.548 4.888 4.340 0.000 0.000 0.248 63 Q C -0.476 175.356 176.000 -0.281 0.000 0.992 63 Q CA -0.104 55.626 55.803 -0.122 0.000 0.888 63 Q CB 0.608 29.324 28.738 -0.037 0.000 1.257 63 Q HN 0.434 nan 8.270 nan 0.000 0.462 64 Y N 0.439 120.714 120.300 -0.041 0.000 2.420 64 Y HA 0.287 4.837 4.550 0.000 0.000 0.334 64 Y C -0.133 175.729 175.900 -0.062 0.000 1.094 64 Y CA -0.998 57.085 58.100 -0.029 0.000 1.126 64 Y CB 0.890 39.348 38.460 -0.002 0.000 1.217 64 Y HN 0.487 nan 8.280 nan 0.000 0.462 65 L N 2.991 124.276 121.223 0.104 0.000 2.416 65 L HA 0.595 4.935 4.340 0.000 0.000 0.272 65 L C -0.271 176.684 176.870 0.142 0.000 1.161 65 L CA 0.259 55.110 54.840 0.018 0.000 0.845 65 L CB -0.184 41.806 42.059 -0.116 0.000 1.119 65 L HN 0.727 nan 8.230 nan 0.000 0.464 66 A N 6.252 129.029 122.820 -0.071 0.000 2.556 66 A HA 0.747 5.067 4.320 0.000 0.000 0.294 66 A C -1.168 176.441 177.584 0.041 0.000 1.091 66 A CA -0.680 51.283 52.037 -0.124 0.000 0.704 66 A CB 1.455 20.009 19.000 -0.744 0.000 1.300 66 A HN 0.771 nan 8.150 nan 0.000 0.406 67 M N 2.548 122.289 119.600 0.237 0.000 2.142 67 M HA 0.396 4.876 4.480 0.000 0.000 0.299 67 M C -1.126 175.425 176.300 0.418 0.000 0.960 67 M CA -0.604 54.910 55.300 0.356 0.000 0.920 67 M CB 1.179 34.025 32.600 0.410 0.000 1.541 67 M HN 0.959 nan 8.290 nan 0.000 0.429 68 D N 2.410 123.073 120.400 0.439 0.000 2.414 68 D HA 0.132 4.772 4.640 0.000 0.000 0.251 68 D C 1.055 177.519 176.300 0.274 0.000 1.252 68 D CA 0.093 54.297 54.000 0.340 0.000 0.999 68 D CB 0.357 41.244 40.800 0.145 0.000 1.093 68 D HN 0.686 nan 8.370 nan 0.000 0.515 69 T N -3.945 110.759 114.554 0.251 0.000 3.051 69 T HA -0.112 4.238 4.350 0.000 0.000 0.269 69 T C 0.803 175.610 174.700 0.178 0.000 1.127 69 T CA 0.787 63.035 62.100 0.246 0.000 1.107 69 T CB -0.257 68.755 68.868 0.240 0.000 0.898 69 T HN 0.370 nan 8.240 nan 0.000 0.517 70 D N 1.010 121.442 120.400 0.053 0.000 2.339 70 D HA 0.211 4.851 4.640 0.000 0.000 0.217 70 D C 1.594 177.664 176.300 -0.384 0.000 1.050 70 D CA 0.746 54.707 54.000 -0.066 0.000 0.856 70 D CB 0.218 40.983 40.800 -0.058 0.000 0.922 70 D HN 0.626 nan 8.370 nan 0.000 0.518 71 G N 1.009 109.554 108.800 -0.425 0.000 2.132 71 G HA2 -0.217 3.743 3.960 0.000 0.000 0.234 71 G HA3 -0.217 3.743 3.960 0.000 0.000 0.234 71 G C 0.174 174.886 174.900 -0.313 0.000 0.989 71 G CA -0.290 44.357 45.100 -0.754 0.000 0.676 71 G HN 0.208 nan 8.290 nan 0.000 0.522 72 L N 0.791 121.947 121.223 -0.112 0.000 2.307 72 L HA 0.538 4.878 4.340 0.000 0.000 0.282 72 L C 1.189 178.145 176.870 0.142 0.000 1.051 72 L CA -0.566 54.266 54.840 -0.013 0.000 0.804 72 L CB 1.199 43.249 42.059 -0.016 0.000 1.197 72 L HN 0.067 nan 8.230 nan 0.000 0.431 73 L N 4.201 125.498 121.223 0.123 0.000 2.417 73 L HA 0.345 4.685 4.340 0.000 0.000 0.268 73 L C -0.490 176.536 176.870 0.261 0.000 1.158 73 L CA -0.361 54.581 54.840 0.168 0.000 0.819 73 L CB 0.632 42.728 42.059 0.062 0.000 1.112 73 L HN 0.551 nan 8.230 nan 0.000 0.458 74 Y N -0.395 119.942 120.300 0.061 0.000 2.656 74 Y HA 0.671 5.221 4.550 0.000 0.000 0.334 74 Y C -0.356 175.582 175.900 0.063 0.000 1.179 74 Y CA -1.562 56.566 58.100 0.046 0.000 1.050 74 Y CB 1.006 39.492 38.460 0.042 0.000 1.308 74 Y HN 0.478 nan 8.280 nan 0.000 0.456 75 G N 1.221 110.067 108.800 0.077 0.000 2.320 75 G HA2 0.442 4.402 3.960 0.000 0.000 0.300 75 G HA3 0.442 4.402 3.960 0.000 0.000 0.300 75 G C -0.934 174.003 174.900 0.062 0.000 1.126 75 G CA -0.344 44.751 45.100 -0.008 0.000 0.896 75 G HN 0.756 nan 8.290 nan 0.000 0.436 76 S N 1.504 117.183 115.700 -0.035 0.000 2.525 76 S HA 0.240 4.710 4.470 0.000 0.000 0.290 76 S C 1.170 175.870 174.600 0.167 0.000 1.152 76 S CA -0.682 57.581 58.200 0.105 0.000 1.072 76 S CB 1.446 64.647 63.200 0.001 0.000 1.027 76 S HN 0.518 nan 8.310 nan 0.000 0.500 77 Q N 1.693 121.590 119.800 0.161 0.000 2.291 77 Q HA 0.036 4.376 4.340 0.000 0.000 0.205 77 Q C 0.920 177.016 176.000 0.161 0.000 0.970 77 Q CA 0.968 56.853 55.803 0.137 0.000 0.876 77 Q CB -0.383 28.412 28.738 0.096 0.000 0.935 77 Q HN 0.884 nan 8.270 nan 0.000 0.455 78 T N -1.912 112.710 114.554 0.112 0.000 2.906 78 T HA 0.506 4.856 4.350 0.000 0.000 0.295 78 T C -2.894 171.664 174.700 -0.237 0.000 1.061 78 T CA -2.279 59.804 62.100 -0.029 0.000 1.000 78 T CB 2.858 71.700 68.868 -0.043 0.000 1.103 78 T HN -0.204 nan 8.240 nan 0.000 0.486 79 P HA 0.287 nan 4.420 nan 0.000 0.251 79 P C -1.001 176.088 177.300 -0.352 0.000 1.718 79 P CA -0.313 62.243 63.100 -0.906 0.000 1.119 79 P CB -0.394 30.325 31.700 -1.635 0.000 1.762 80 N N 0.592 119.217 118.700 -0.124 0.000 2.813 80 N HA 0.124 4.865 4.740 0.000 0.000 0.320 80 N C 1.239 176.758 175.510 0.015 0.000 1.315 80 N CA -0.921 52.109 53.050 -0.034 0.000 0.871 80 N CB 0.256 38.731 38.487 -0.020 0.000 1.241 80 N HN 0.169 nan 8.380 nan 0.000 0.602 81 E N -0.703 119.488 120.200 -0.015 0.000 2.219 81 E HA -0.276 4.074 4.350 0.000 0.000 0.198 81 E C 0.509 177.045 176.600 -0.107 0.000 0.998 81 E CA 1.395 57.759 56.400 -0.061 0.000 0.818 81 E CB -0.386 29.273 29.700 -0.068 0.000 0.741 81 E HN 0.683 nan 8.360 nan 0.000 0.477 82 E N -0.318 119.851 120.200 -0.051 0.000 2.482 82 E HA -0.028 4.322 4.350 0.000 0.000 0.196 82 E C 1.236 177.740 176.600 -0.160 0.000 1.047 82 E CA 0.526 56.897 56.400 -0.048 0.000 0.869 82 E CB 0.169 29.939 29.700 0.117 0.000 0.836 82 E HN 0.406 nan 8.360 nan 0.000 0.520 83 C N 0.555 119.778 119.300 -0.129 0.000 2.906 83 C HA 0.263 4.724 4.460 0.000 0.000 0.274 83 C C 0.965 175.810 174.990 -0.242 0.000 1.257 83 C CA -0.535 58.455 59.018 -0.046 0.000 1.695 83 C CB -0.570 27.275 27.740 0.175 0.000 1.958 83 C HN 0.230 nan 8.230 nan 0.000 0.619 84 L N 1.501 122.430 121.223 -0.490 0.000 2.290 84 L HA 0.451 4.791 4.340 0.000 0.000 0.284 84 L C -0.735 175.699 176.870 -0.727 0.000 1.078 84 L CA 0.184 54.680 54.840 -0.573 0.000 0.815 84 L CB 0.555 42.339 42.059 -0.458 0.000 1.162 84 L HN 0.156 nan 8.230 nan 0.000 0.435 85 F N 3.106 122.981 119.950 -0.124 0.000 2.546 85 F HA 0.472 4.999 4.527 0.000 0.000 0.320 85 F C -0.127 175.677 175.800 0.007 0.000 1.076 85 F CA -0.771 57.225 58.000 -0.006 0.000 0.928 85 F CB 1.557 40.620 39.000 0.104 0.000 1.189 85 F HN 0.134 nan 8.300 nan 0.000 0.465 86 L N 2.221 123.560 121.223 0.193 0.000 2.268 86 L HA 0.307 4.647 4.340 0.000 0.000 0.289 86 L C 0.071 176.980 176.870 0.065 0.000 1.064 86 L CA -0.251 54.646 54.840 0.096 0.000 0.824 86 L CB 0.711 42.803 42.059 0.055 0.000 1.202 86 L HN 0.655 nan 8.230 nan 0.000 0.433 87 E N 5.292 125.502 120.200 0.017 0.000 2.152 87 E HA 0.259 4.609 4.350 0.000 0.000 0.285 87 E C -0.756 175.736 176.600 -0.181 0.000 1.043 87 E CA -0.629 55.652 56.400 -0.198 0.000 0.839 87 E CB 0.628 30.323 29.700 -0.009 0.000 1.069 87 E HN 0.438 nan 8.360 nan 0.000 0.399 88 R N 3.227 123.601 120.500 -0.210 0.000 2.854 88 R HA 0.379 4.719 4.340 0.000 0.000 0.271 88 R C -0.681 175.585 176.300 -0.057 0.000 0.994 88 R CA -1.164 54.877 56.100 -0.098 0.000 0.945 88 R CB 1.150 31.462 30.300 0.019 0.000 1.194 88 R HN 0.525 nan 8.270 nan 0.000 0.476 89 L N 1.277 122.486 121.223 -0.022 0.000 2.417 89 L HA 0.310 4.650 4.340 0.000 0.000 0.268 89 L C -0.311 176.616 176.870 0.094 0.000 1.158 89 L CA 0.362 55.216 54.840 0.023 0.000 0.819 89 L CB 0.602 42.665 42.059 0.007 0.000 1.112 89 L HN 0.552 nan 8.230 nan 0.000 0.458 90 E N 2.419 122.707 120.200 0.148 0.000 2.314 90 E HA 0.322 4.672 4.350 0.000 0.000 0.272 90 E C -0.795 175.952 176.600 0.244 0.000 0.884 90 E CA -0.287 56.233 56.400 0.200 0.000 0.753 90 E CB 1.163 30.993 29.700 0.217 0.000 1.213 90 E HN 0.603 nan 8.360 nan 0.000 0.432 91 E N 2.640 122.957 120.200 0.195 0.000 2.539 91 E HA -0.335 4.015 4.350 0.000 0.000 0.253 91 E C -0.636 176.063 176.600 0.164 0.000 1.145 91 E CA 0.772 57.287 56.400 0.191 0.000 0.738 91 E CB -1.584 28.278 29.700 0.269 0.000 1.308 91 E HN 0.786 nan 8.360 nan 0.000 0.409 92 N N -2.102 116.673 118.700 0.124 0.000 2.714 92 N HA -0.281 4.459 4.740 0.000 0.000 0.250 92 N C 0.319 175.900 175.510 0.118 0.000 1.117 92 N CA 1.698 54.802 53.050 0.090 0.000 0.719 92 N CB -0.832 37.690 38.487 0.058 0.000 1.081 92 N HN 0.666 nan 8.380 nan 0.000 0.557 93 H N -2.791 116.257 119.070 -0.038 0.000 1.829 93 H HA 0.242 4.798 4.556 0.000 0.000 0.154 93 H C -0.202 175.006 175.328 -0.201 0.000 0.995 93 H CA 0.225 56.159 56.048 -0.189 0.000 0.966 93 H CB 0.196 29.716 29.762 -0.403 0.000 0.844 93 H HN 0.140 nan 8.280 nan 0.000 0.340 94 Y N 0.918 121.195 120.300 -0.039 0.000 2.344 94 Y HA 0.382 4.933 4.550 0.000 0.000 0.330 94 Y C 0.249 176.137 175.900 -0.020 0.000 1.330 94 Y CA -0.468 57.585 58.100 -0.078 0.000 1.479 94 Y CB 0.366 38.844 38.460 0.030 0.000 1.428 94 Y HN 0.184 nan 8.280 nan 0.000 0.544 95 N N -0.423 118.425 118.700 0.248 0.000 2.362 95 N HA 0.417 5.157 4.740 0.000 0.000 0.298 95 N C -1.083 174.488 175.510 0.101 0.000 1.048 95 N CA -0.665 52.434 53.050 0.083 0.000 0.858 95 N CB 1.622 40.161 38.487 0.088 0.000 1.218 95 N HN 0.616 nan 8.380 nan 0.000 0.488 96 T N -1.393 113.105 114.554 -0.093 0.000 2.908 96 T HA 0.628 4.979 4.350 0.000 0.000 0.290 96 T C -1.109 173.413 174.700 -0.295 0.000 1.034 96 T CA -0.596 61.542 62.100 0.063 0.000 1.010 96 T CB 0.944 69.970 68.868 0.262 0.000 1.068 96 T HN 0.279 nan 8.240 nan 0.000 0.481 97 Y N 0.706 121.143 120.300 0.229 0.000 2.332 97 Y HA 0.570 5.121 4.550 0.000 0.000 0.326 97 Y C -0.250 175.758 175.900 0.179 0.000 0.978 97 Y CA -1.099 57.067 58.100 0.110 0.000 1.205 97 Y CB 1.178 39.531 38.460 -0.179 0.000 1.131 97 Y HN 0.586 nan 8.280 nan 0.000 0.462 98 I N 2.089 122.784 120.570 0.208 0.000 2.392 98 I HA 0.234 4.404 4.170 0.000 0.000 0.295 98 I C 0.393 176.634 176.117 0.206 0.000 0.985 98 I CA -0.678 60.618 61.300 -0.005 0.000 1.221 98 I CB 1.638 39.465 38.000 -0.288 0.000 1.366 98 I HN 0.524 nan 8.210 nan 0.000 0.467 99 S N 5.733 121.555 115.700 0.203 0.000 2.546 99 S HA -0.017 4.453 4.470 0.000 0.000 0.290 99 S C 1.221 175.755 174.600 -0.109 0.000 1.262 99 S CA -0.059 58.164 58.200 0.039 0.000 1.083 99 S CB 0.342 63.684 63.200 0.236 0.000 0.859 99 S HN 0.755 nan 8.310 nan 0.000 0.495 100 K N 4.575 124.826 120.400 -0.249 0.000 2.026 100 K HA -0.134 4.186 4.320 0.000 0.000 0.208 100 K C 2.124 178.593 176.600 -0.219 0.000 1.048 100 K CA 1.550 57.719 56.287 -0.197 0.000 0.929 100 K CB -0.253 32.117 32.500 -0.217 0.000 0.713 100 K HN 0.739 nan 8.250 nan 0.000 0.439 101 K N -0.254 119.971 120.400 -0.292 0.000 2.063 101 K HA -0.168 4.152 4.320 0.000 0.000 0.208 101 K C 0.882 177.136 176.600 -0.577 0.000 1.048 101 K CA 1.492 57.524 56.287 -0.425 0.000 0.928 101 K CB -0.013 32.191 32.500 -0.494 0.000 0.713 101 K HN 0.371 nan 8.250 nan 0.000 0.442 102 H N -0.801 118.168 119.070 -0.167 0.000 2.488 102 H HA 0.235 4.791 4.556 0.000 0.000 0.294 102 H C 1.193 176.340 175.328 -0.302 0.000 1.088 102 H CA 0.381 56.243 56.048 -0.309 0.000 1.086 102 H CB 0.674 30.197 29.762 -0.399 0.000 1.569 102 H HN 0.290 nan 8.280 nan 0.000 0.548 103 A N 1.751 124.481 122.820 -0.149 0.000 1.917 103 A HA -0.234 4.086 4.320 0.000 0.000 0.219 103 A C 2.359 179.865 177.584 -0.131 0.000 1.182 103 A CA 1.888 53.847 52.037 -0.131 0.000 0.633 103 A CB -0.141 18.800 19.000 -0.099 0.000 0.819 103 A HN 0.480 nan 8.150 nan 0.000 0.448 104 E N 0.775 120.891 120.200 -0.139 0.000 2.333 104 E HA -0.205 4.146 4.350 0.000 0.000 0.198 104 E C 1.265 177.779 176.600 -0.144 0.000 1.007 104 E CA 1.585 57.917 56.400 -0.113 0.000 0.845 104 E CB -0.370 29.267 29.700 -0.105 0.000 0.766 104 E HN 0.704 nan 8.360 nan 0.000 0.507 105 K N 0.200 120.431 120.400 -0.282 0.000 2.393 105 K HA 0.067 4.387 4.320 0.000 0.000 0.193 105 K C -0.187 176.316 176.600 -0.162 0.000 1.026 105 K CA 0.245 56.299 56.287 -0.389 0.000 1.064 105 K CB 0.063 31.884 32.500 -1.132 0.000 0.833 105 K HN -0.028 nan 8.250 nan 0.000 0.521 106 N N 0.355 118.991 118.700 -0.107 0.000 2.738 106 N HA -0.150 4.590 4.740 0.000 0.000 0.249 106 N C -1.667 173.922 175.510 0.132 0.000 1.047 106 N CA 0.728 53.751 53.050 -0.046 0.000 0.707 106 N CB -1.299 37.302 38.487 0.189 0.000 0.937 106 N HN 0.245 nan 8.380 nan 0.000 0.545 107 W N 0.597 121.803 121.300 -0.157 0.000 2.335 107 W HA 0.536 5.196 4.660 0.000 0.000 0.307 107 W C 0.360 176.803 176.519 -0.127 0.000 1.117 107 W CA -0.585 56.743 57.345 -0.027 0.000 1.228 107 W CB -0.158 29.316 29.460 0.023 0.000 1.240 107 W HN -0.019 nan 8.180 nan 0.000 0.468 108 F N 1.151 121.238 119.950 0.227 0.000 2.523 108 F HA 0.510 5.037 4.527 0.000 0.000 0.329 108 F C 0.335 176.222 175.800 0.145 0.000 1.061 108 F CA -1.392 56.708 58.000 0.167 0.000 0.967 108 F CB 0.668 39.704 39.000 0.060 0.000 1.218 108 F HN -0.274 nan 8.300 nan 0.000 0.480 109 V N 1.429 121.550 119.914 0.345 0.000 2.555 109 V HA 0.652 4.773 4.120 0.000 0.000 0.286 109 V C 0.350 176.635 176.094 0.318 0.000 1.044 109 V CA 0.066 62.465 62.300 0.164 0.000 1.026 109 V CB 0.581 32.324 31.823 -0.133 0.000 0.981 109 V HN 0.892 nan 8.190 nan 0.000 0.480 110 G N 4.252 113.193 108.800 0.234 0.000 2.698 110 G HA2 0.663 4.623 3.960 0.000 0.000 0.293 110 G HA3 0.663 4.623 3.960 0.000 0.000 0.293 110 G C -1.817 173.138 174.900 0.092 0.000 1.437 110 G CA -0.732 44.488 45.100 0.199 0.000 0.852 110 G HN 0.571 nan 8.290 nan 0.000 0.499 111 L N 0.924 122.128 121.223 -0.032 0.000 2.365 111 L HA 0.500 4.840 4.340 0.000 0.000 0.273 111 L C 0.337 177.111 176.870 -0.160 0.000 1.000 111 L CA -0.965 53.817 54.840 -0.096 0.000 0.819 111 L CB 2.394 44.393 42.059 -0.099 0.000 1.284 111 L HN 0.408 nan 8.230 nan 0.000 0.418 112 K N 1.447 121.753 120.400 -0.157 0.000 2.120 112 K HA 0.205 4.525 4.320 0.000 0.000 0.245 112 K C 0.616 177.135 176.600 -0.135 0.000 1.024 112 K CA -0.493 55.710 56.287 -0.140 0.000 0.906 112 K CB 1.045 33.476 32.500 -0.116 0.000 1.051 112 K HN 0.423 nan 8.250 nan 0.000 0.491 113 K N 0.956 121.309 120.400 -0.078 0.000 2.152 113 K HA -0.177 4.144 4.320 0.000 0.000 0.206 113 K C 1.318 177.957 176.600 0.065 0.000 1.048 113 K CA 1.842 58.128 56.287 -0.003 0.000 0.933 113 K CB -0.162 32.327 32.500 -0.019 0.000 0.721 113 K HN 0.511 nan 8.250 nan 0.000 0.447 114 N N -0.580 118.097 118.700 -0.039 0.000 2.461 114 N HA 0.009 4.749 4.740 0.000 0.000 0.188 114 N C 0.893 176.280 175.510 -0.204 0.000 1.134 114 N CA 0.876 53.901 53.050 -0.041 0.000 0.878 114 N CB 0.487 38.949 38.487 -0.043 0.000 0.972 114 N HN 0.201 nan 8.380 nan 0.000 0.456 115 G N -0.750 107.707 108.800 -0.571 0.000 2.176 115 G HA2 -0.303 3.657 3.960 0.000 0.000 0.253 115 G HA3 -0.303 3.657 3.960 0.000 0.000 0.253 115 G C 0.100 174.759 174.900 -0.402 0.000 0.979 115 G CA 0.450 44.954 45.100 -0.993 0.000 0.641 115 G HN 0.899 nan 8.290 nan 0.000 0.530 116 S N -0.239 115.317 115.700 -0.239 0.000 2.610 116 S HA 0.615 5.085 4.470 0.000 0.000 0.273 116 S C 1.059 175.587 174.600 -0.119 0.000 1.274 116 S CA -0.122 57.994 58.200 -0.139 0.000 1.023 116 S CB 1.401 64.544 63.200 -0.094 0.000 0.962 116 S HN 1.590 nan 8.310 nan 0.000 0.523 117 C N 2.081 121.335 119.300 -0.076 0.000 2.657 117 C HA 0.551 5.011 4.460 0.000 0.000 0.404 117 C C 0.492 175.447 174.990 -0.059 0.000 1.291 117 C CA -1.156 57.830 59.018 -0.053 0.000 2.218 117 C CB -0.700 27.026 27.740 -0.024 0.000 2.687 117 C HN 0.881 nan 8.230 nan 0.000 0.634 118 K N 1.115 121.485 120.400 -0.051 0.000 2.098 118 K HA 0.404 4.724 4.320 0.000 0.000 0.257 118 K C 0.009 176.562 176.600 -0.079 0.000 0.999 118 K CA -0.239 56.007 56.287 -0.067 0.000 0.924 118 K CB 0.751 33.211 32.500 -0.067 0.000 1.028 118 K HN 0.691 nan 8.250 nan 0.000 0.466 119 R N -0.092 120.335 120.500 -0.121 0.000 2.428 119 R HA 0.136 4.476 4.340 0.000 0.000 0.294 119 R C 1.453 177.571 176.300 -0.302 0.000 1.000 119 R CA -0.306 55.672 56.100 -0.202 0.000 0.960 119 R CB 1.097 31.268 30.300 -0.215 0.000 1.076 119 R HN 0.901 nan 8.270 nan 0.000 0.475 120 G N 3.444 111.936 108.800 -0.512 0.000 2.574 120 G HA2 -0.247 3.713 3.960 0.000 0.000 0.220 120 G HA3 -0.247 3.713 3.960 0.000 0.000 0.220 120 G C -0.959 173.455 174.900 -0.809 0.000 1.173 120 G CA 0.738 45.376 45.100 -0.771 0.000 0.772 120 G HN 0.486 nan 8.290 nan 0.000 0.585 121 P HA -0.051 nan 4.420 nan 0.000 0.221 121 P C 1.532 178.815 177.300 -0.027 0.000 1.145 121 P CA 0.854 63.809 63.100 -0.240 0.000 0.795 121 P CB 0.099 31.692 31.700 -0.180 0.000 0.775 122 R N -0.543 119.903 120.500 -0.090 0.000 2.359 122 R HA 0.157 4.497 4.340 0.000 0.000 0.231 122 R C 0.917 177.213 176.300 -0.006 0.000 0.913 122 R CA 0.354 56.445 56.100 -0.014 0.000 1.075 122 R CB -0.967 29.302 30.300 -0.052 0.000 1.087 122 R HN 0.298 nan 8.270 nan 0.000 0.515 123 T N -0.860 113.711 114.554 0.027 0.000 2.945 123 T HA 0.611 4.962 4.350 0.000 0.000 0.286 123 T C -0.327 174.462 174.700 0.148 0.000 1.025 123 T CA -0.609 61.491 62.100 0.000 0.000 1.039 123 T CB 1.791 70.737 68.868 0.130 0.000 1.068 123 T HN 0.488 nan 8.240 nan 0.000 0.497 124 H N -2.078 116.992 119.070 0.001 0.000 3.005 124 H HA 0.420 4.976 4.556 0.000 0.000 0.311 124 H C -1.924 173.253 175.328 -0.251 0.000 1.366 124 H CA -1.210 54.861 56.048 0.039 0.000 1.210 124 H CB -0.401 29.433 29.762 0.122 0.000 1.894 124 H HN 0.573 nan 8.280 nan 0.000 0.520 125 Y N 0.880 121.267 120.300 0.143 0.000 2.702 125 Y HA 0.299 4.849 4.550 0.000 0.000 0.336 125 Y C 1.952 177.905 175.900 0.088 0.000 1.235 125 Y CA 2.495 60.591 58.100 -0.007 0.000 1.492 125 Y CB 0.592 39.149 38.460 0.162 0.000 1.308 125 Y HN 1.186 nan 8.280 nan 0.000 0.589 126 G N 1.292 110.182 108.800 0.150 0.000 2.232 126 G HA2 -0.214 3.746 3.960 0.000 0.000 0.226 126 G HA3 -0.214 3.746 3.960 0.000 0.000 0.226 126 G C 0.109 174.994 174.900 -0.025 0.000 0.996 126 G CA -0.214 44.948 45.100 0.103 0.000 0.626 126 G HN 0.546 nan 8.290 nan 0.000 0.509 127 Q N 0.030 119.716 119.800 -0.189 0.000 2.312 127 Q HA 0.513 4.853 4.340 0.000 0.000 0.236 127 Q C 0.930 176.769 176.000 -0.269 0.000 0.965 127 Q CA -0.510 55.128 55.803 -0.275 0.000 0.894 127 Q CB 0.764 29.227 28.738 -0.459 0.000 1.225 127 Q HN 0.042 nan 8.270 nan 0.000 0.478 128 K N 0.598 120.847 120.400 -0.251 0.000 2.262 128 K HA 0.030 4.350 4.320 0.000 0.000 0.200 128 K C 1.715 178.099 176.600 -0.361 0.000 1.049 128 K CA 0.855 56.966 56.287 -0.292 0.000 0.979 128 K CB -0.260 32.102 32.500 -0.230 0.000 0.773 128 K HN 0.659 nan 8.250 nan 0.000 0.474 129 A N 2.030 124.659 122.820 -0.317 0.000 2.024 129 A HA -0.119 4.201 4.320 0.000 0.000 0.220 129 A C 2.040 179.411 177.584 -0.355 0.000 1.164 129 A CA 1.325 53.172 52.037 -0.317 0.000 0.643 129 A CB -0.755 18.105 19.000 -0.233 0.000 0.806 129 A HN 0.447 nan 8.150 nan 0.000 0.451 130 I N -3.183 117.183 120.570 -0.340 0.000 3.578 130 I HA 0.261 4.431 4.170 0.000 0.000 0.295 130 I C -0.087 175.917 176.117 -0.187 0.000 1.280 130 I CA -0.125 61.052 61.300 -0.205 0.000 1.347 130 I CB -0.122 37.635 38.000 -0.405 0.000 1.051 130 I HN 0.000 nan 8.210 nan 0.000 0.460 131 L N 2.012 122.961 121.223 -0.455 0.000 2.290 131 L HA 0.430 4.770 4.340 0.000 0.000 0.284 131 L C -0.908 175.595 176.870 -0.611 0.000 1.078 131 L CA -0.119 54.439 54.840 -0.470 0.000 0.815 131 L CB 0.509 42.050 42.059 -0.863 0.000 1.162 131 L HN 0.013 nan 8.230 nan 0.000 0.435 132 F N 3.445 123.417 119.950 0.037 0.000 2.561 132 F HA 0.590 5.117 4.527 0.000 0.000 0.321 132 F C -0.376 175.602 175.800 0.296 0.000 1.065 132 F CA -0.809 57.283 58.000 0.153 0.000 0.934 132 F CB 1.989 41.128 39.000 0.233 0.000 1.215 132 F HN 0.161 nan 8.300 nan 0.000 0.471 133 L N 4.990 126.508 121.223 0.492 0.000 2.376 133 L HA 0.616 4.957 4.340 0.000 0.000 0.275 133 L C -2.607 174.472 176.870 0.349 0.000 0.987 133 L CA -2.482 52.581 54.840 0.373 0.000 0.828 133 L CB 1.645 43.940 42.059 0.393 0.000 1.249 133 L HN 0.190 nan 8.230 nan 0.000 0.409 134 P HA 0.353 nan 4.420 nan 0.000 0.276 134 P C -1.228 176.177 177.300 0.174 0.000 1.230 134 P CA -0.080 63.152 63.100 0.221 0.000 0.776 134 P CB 0.942 32.747 31.700 0.176 0.000 0.888 135 L N 3.975 125.305 121.223 0.179 0.000 2.371 135 L HA 0.552 4.893 4.340 0.000 0.000 0.262 135 L C -2.436 174.482 176.870 0.081 0.000 1.006 135 L CA -2.791 52.126 54.840 0.128 0.000 0.818 135 L CB 2.601 44.759 42.059 0.164 0.000 1.354 135 L HN 0.154 nan 8.230 nan 0.000 0.415 136 P HA 0.134 nan 4.420 nan 0.000 0.275 136 P C -0.306 176.989 177.300 -0.009 0.000 1.228 136 P CA -0.327 62.784 63.100 0.018 0.000 0.786 136 P CB 0.891 32.596 31.700 0.008 0.000 0.927 137 V N 0.000 119.900 119.914 -0.024 0.000 2.409 137 V HA 0.000 4.120 4.120 0.000 0.000 0.244 137 V CA 0.000 62.263 62.300 -0.061 0.000 1.235 137 V CB 0.000 31.789 31.823 -0.057 0.000 1.184 137 V HN 0.000 nan 8.190 nan 0.000 0.556