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 1jtc_1_C DATA FIRST_RESID 1 DATA SEQUENCE FNLPPGNYKK PKLLYCSNGG HFLRILPDGT VDGTRDRSDQ HIQFQLSAES 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 0.000 175.816 175.800 0.026 0.000 0.967 1 F CA 0.000 58.017 58.000 0.029 0.000 1.383 1 F CB 0.000 39.012 39.000 0.021 0.000 1.145 2 N N 3.153 121.846 118.700 -0.012 0.000 2.458 2 N HA 0.514 5.253 4.740 -0.000 0.000 0.270 2 N C -0.597 174.823 175.510 -0.149 0.000 1.102 2 N CA 0.124 53.141 53.050 -0.054 0.000 0.967 2 N CB 1.698 40.176 38.487 -0.016 0.000 1.078 2 N HN 0.284 nan 8.380 nan 0.000 0.471 3 L N 2.985 124.103 121.223 -0.174 0.000 2.330 3 L HA 0.589 4.928 4.340 -0.000 0.000 0.271 3 L C -2.079 174.732 176.870 -0.098 0.000 1.013 3 L CA -1.964 52.763 54.840 -0.188 0.000 0.816 3 L CB 1.571 43.479 42.059 -0.252 0.000 1.287 3 L HN 0.252 nan 8.230 nan 0.000 0.435 4 P HA 0.354 nan 4.420 nan 0.000 0.276 4 P C -2.519 174.748 177.300 -0.055 0.000 1.252 4 P CA -1.171 61.902 63.100 -0.046 0.000 0.802 4 P CB -0.141 31.545 31.700 -0.023 0.000 1.035 5 P HA 0.254 nan 4.420 nan 0.000 0.329 5 P C 0.227 177.473 177.300 -0.090 0.000 1.319 5 P CA 0.225 63.294 63.100 -0.052 0.000 0.742 5 P CB -0.363 31.319 31.700 -0.031 0.000 1.564 6 G N -0.269 108.478 108.800 -0.088 0.000 2.953 6 G HA2 -0.178 3.781 3.960 -0.000 0.000 0.421 6 G HA3 -0.178 3.781 3.960 -0.000 0.000 0.421 6 G C -0.317 174.426 174.900 -0.262 0.000 1.531 6 G CA 0.103 45.125 45.100 -0.129 0.000 0.971 6 G HN 1.062 nan 8.290 nan 0.000 0.558 7 N N -1.923 116.604 118.700 -0.290 0.000 2.879 7 N HA 0.709 5.449 4.740 -0.000 0.000 0.329 7 N C 0.155 175.333 175.510 -0.552 0.000 1.337 7 N CA -0.913 51.870 53.050 -0.446 0.000 0.844 7 N CB 0.792 39.199 38.487 -0.133 0.000 1.236 7 N HN 0.482 nan 8.380 nan 0.000 0.601 8 Y N -2.453 117.886 120.300 0.065 0.000 2.584 8 Y HA 0.378 4.927 4.550 -0.000 0.000 0.254 8 Y C 2.103 178.039 175.900 0.061 0.000 1.177 8 Y CA -0.289 57.855 58.100 0.073 0.000 1.216 8 Y CB -0.481 38.031 38.460 0.085 0.000 1.172 8 Y HN 0.719 nan 8.280 nan 0.000 0.529 9 K N 1.561 122.037 120.400 0.127 0.000 2.044 9 K HA -0.129 4.191 4.320 -0.000 0.000 0.210 9 K C 0.780 177.429 176.600 0.082 0.000 1.049 9 K CA 1.571 57.914 56.287 0.094 0.000 0.927 9 K CB -0.514 32.018 32.500 0.054 0.000 0.713 9 K HN 0.365 nan 8.250 nan 0.000 0.443 10 K N 0.437 120.880 120.400 0.071 0.000 2.208 10 K HA 0.376 4.696 4.320 -0.000 0.000 0.247 10 K C -2.677 173.971 176.600 0.080 0.000 0.953 10 K CA -2.525 53.797 56.287 0.059 0.000 0.837 10 K CB 1.987 34.510 32.500 0.038 0.000 1.131 10 K HN 0.054 nan 8.250 nan 0.000 0.431 11 P HA 0.096 nan 4.420 nan 0.000 0.270 11 P C -0.935 176.414 177.300 0.081 0.000 1.223 11 P CA -0.227 62.915 63.100 0.071 0.000 0.785 11 P CB 0.640 32.351 31.700 0.019 0.000 0.923 12 K N 0.674 121.150 120.400 0.125 0.000 2.466 12 K HA 0.551 4.871 4.320 -0.000 0.000 0.260 12 K C -0.504 176.215 176.600 0.199 0.000 1.011 12 K CA -0.863 55.512 56.287 0.147 0.000 0.871 12 K CB 1.583 34.192 32.500 0.181 0.000 1.404 12 K HN 0.379 nan 8.250 nan 0.000 0.450 13 L N 1.779 123.130 121.223 0.214 0.000 2.322 13 L HA 0.522 4.862 4.340 -0.000 0.000 0.279 13 L C -0.156 176.972 176.870 0.430 0.000 1.036 13 L CA -0.953 54.072 54.840 0.308 0.000 0.807 13 L CB 0.755 42.954 42.059 0.233 0.000 1.226 13 L HN 0.272 nan 8.230 nan 0.000 0.433 14 L N 3.464 124.989 121.223 0.503 0.000 2.297 14 L HA 0.329 4.669 4.340 -0.000 0.000 0.277 14 L C -0.827 176.430 176.870 0.644 0.000 1.040 14 L CA -0.454 54.651 54.840 0.442 0.000 0.867 14 L CB 0.581 42.656 42.059 0.027 0.000 1.244 14 L HN 0.452 nan 8.230 nan 0.000 0.433 15 Y N 3.418 123.997 120.300 0.465 0.000 2.336 15 Y HA 0.276 4.826 4.550 -0.000 0.000 0.335 15 Y C -0.044 175.895 175.900 0.065 0.000 1.046 15 Y CA -0.417 57.802 58.100 0.198 0.000 1.198 15 Y CB 1.145 39.650 38.460 0.074 0.000 1.182 15 Y HN 0.567 nan 8.280 nan 0.000 0.502 16 C N 6.167 124.992 119.300 -0.792 0.000 2.273 16 C HA 0.276 4.736 4.460 -0.000 0.000 0.328 16 C C 1.689 176.065 174.990 -1.023 0.000 1.275 16 C CA 0.014 58.467 59.018 -0.942 0.000 1.704 16 C CB -0.227 27.032 27.740 -0.803 0.000 2.326 16 C HN 1.122 nan 8.230 nan 0.000 0.517 17 S N 3.795 119.077 115.700 -0.696 0.000 2.383 17 S HA -0.158 4.312 4.470 -0.000 0.000 0.229 17 S C 1.904 176.296 174.600 -0.346 0.000 1.030 17 S CA 2.220 60.180 58.200 -0.400 0.000 1.002 17 S CB -0.399 62.567 63.200 -0.390 0.000 0.829 17 S HN 0.940 nan 8.310 nan 0.000 0.467 18 N N 0.818 119.288 118.700 -0.384 0.000 2.005 18 N HA -0.099 4.641 4.740 -0.000 0.000 0.199 18 N C 1.369 176.780 175.510 -0.165 0.000 1.054 18 N CA 2.079 54.974 53.050 -0.258 0.000 0.864 18 N CB -0.720 37.610 38.487 -0.262 0.000 1.063 18 N HN 0.406 nan 8.380 nan 0.000 0.428 19 G N -2.905 105.830 108.800 -0.108 0.000 3.377 19 G HA2 0.384 4.344 3.960 -0.000 0.000 0.257 19 G HA3 0.384 4.344 3.960 -0.000 0.000 0.257 19 G C 0.390 175.115 174.900 -0.291 0.000 1.038 19 G CA 0.237 45.329 45.100 -0.013 0.000 0.809 19 G HN 0.658 nan 8.290 nan 0.000 0.526 20 G N 0.444 109.006 108.800 -0.397 0.000 2.298 20 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.287 20 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.287 20 G C -0.202 174.273 174.900 -0.709 0.000 1.075 20 G CA 0.218 44.999 45.100 -0.531 0.000 0.960 20 G HN 0.740 nan 8.290 nan 0.000 0.502 21 H N -1.596 117.140 119.070 -0.558 0.000 2.670 21 H HA 0.717 5.273 4.556 -0.001 0.000 0.361 21 H C -0.290 174.813 175.328 -0.375 0.000 1.169 21 H CA -0.848 54.997 56.048 -0.339 0.000 1.198 21 H CB 1.037 30.717 29.762 -0.138 0.000 1.700 21 H HN 0.137 nan 8.280 nan 0.000 0.542 22 F N 1.283 121.382 119.950 0.248 0.000 2.408 22 F HA 0.198 4.725 4.527 0.000 0.000 0.344 22 F C 0.031 175.992 175.800 0.269 0.000 1.112 22 F CA -0.903 57.262 58.000 0.276 0.000 1.096 22 F CB 0.725 39.881 39.000 0.260 0.000 1.129 22 F HN 0.260 nan 8.300 nan 0.000 0.486 23 L N 4.648 126.150 121.223 0.465 0.000 2.525 23 L HA 0.204 4.544 4.340 -0.000 0.000 0.278 23 L C -0.002 177.137 176.870 0.449 0.000 1.218 23 L CA 0.547 55.582 54.840 0.326 0.000 0.878 23 L CB 0.095 42.186 42.059 0.053 0.000 1.127 23 L HN 0.742 nan 8.230 nan 0.000 0.492 24 R N 5.182 125.880 120.500 0.331 0.000 2.604 24 R HA 0.596 4.936 4.340 -0.000 0.000 0.281 24 R C -1.645 174.805 176.300 0.250 0.000 1.020 24 R CA -0.661 55.633 56.100 0.323 0.000 0.899 24 R CB 1.135 31.571 30.300 0.226 0.000 1.205 24 R HN 0.719 nan 8.270 nan 0.000 0.450 25 I N 6.237 126.957 120.570 0.250 0.000 2.390 25 I HA 0.255 4.425 4.170 -0.000 0.000 0.283 25 I C -0.142 175.978 176.117 0.005 0.000 1.016 25 I CA -0.729 60.656 61.300 0.142 0.000 1.151 25 I CB 1.518 39.627 38.000 0.182 0.000 1.293 25 I HN 0.448 nan 8.210 nan 0.000 0.458 26 L N 7.758 128.943 121.223 -0.064 0.000 2.453 26 L HA 0.233 4.573 4.340 -0.000 0.000 0.261 26 L C -1.145 175.579 176.870 -0.243 0.000 1.179 26 L CA -1.372 53.316 54.840 -0.253 0.000 0.813 26 L CB 0.363 42.330 42.059 -0.153 0.000 1.110 26 L HN 0.325 nan 8.230 nan 0.000 0.466 27 P HA -0.210 nan 4.420 nan 0.000 0.217 27 P C 0.562 177.814 177.300 -0.081 0.000 1.148 27 P CA 1.289 64.272 63.100 -0.196 0.000 0.834 27 P CB -0.101 31.497 31.700 -0.171 0.000 0.783 28 D N -2.047 118.311 120.400 -0.069 0.000 2.336 28 D HA 0.076 4.716 4.640 -0.000 0.000 0.229 28 D C 1.412 177.720 176.300 0.013 0.000 1.061 28 D CA 0.624 54.612 54.000 -0.020 0.000 0.875 28 D CB -0.971 39.819 40.800 -0.017 0.000 0.904 28 D HN 0.267 nan 8.370 nan 0.000 0.525 29 G N -0.856 107.956 108.800 0.020 0.000 2.175 29 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.244 29 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.244 29 G C 0.420 175.372 174.900 0.088 0.000 0.982 29 G CA 0.247 45.395 45.100 0.080 0.000 0.641 29 G HN 0.467 nan 8.290 nan 0.000 0.527 30 T N 1.033 115.613 114.554 0.043 0.000 2.884 30 T HA 0.500 4.850 4.350 -0.000 0.000 0.298 30 T C 0.397 175.127 174.700 0.049 0.000 0.998 30 T CA 0.242 62.369 62.100 0.044 0.000 1.124 30 T CB 2.010 70.888 68.868 0.017 0.000 0.931 30 T HN 0.521 nan 8.240 nan 0.000 0.531 31 V N 4.785 124.734 119.914 0.058 0.000 2.628 31 V HA 0.689 4.808 4.120 -0.000 0.000 0.306 31 V C -0.255 175.863 176.094 0.039 0.000 1.045 31 V CA -0.748 61.585 62.300 0.055 0.000 0.905 31 V CB 1.891 33.740 31.823 0.043 0.000 0.997 31 V HN 1.103 nan 8.190 nan 0.000 0.436 32 D N 2.406 122.836 120.400 0.050 0.000 3.182 32 D HA 0.491 5.131 4.640 -0.000 0.000 0.352 32 D C -0.372 175.960 176.300 0.052 0.000 1.421 32 D CA -0.072 53.943 54.000 0.025 0.000 0.912 32 D CB 1.313 42.119 40.800 0.010 0.000 1.461 32 D HN 0.797 nan 8.370 nan 0.000 0.548 33 G N -1.519 107.284 108.800 0.004 0.000 2.524 33 G HA2 0.560 4.520 3.960 -0.000 0.000 0.310 33 G HA3 0.560 4.520 3.960 -0.000 0.000 0.310 33 G C -1.334 173.658 174.900 0.154 0.000 1.279 33 G CA -0.457 44.682 45.100 0.064 0.000 0.974 33 G HN 0.514 nan 8.290 nan 0.000 0.484 34 T N -0.410 114.336 114.554 0.319 0.000 2.909 34 T HA 0.423 4.773 4.350 -0.000 0.000 0.299 34 T C 0.778 175.721 174.700 0.404 0.000 1.073 34 T CA -0.685 61.625 62.100 0.350 0.000 0.999 34 T CB 1.501 70.523 68.868 0.256 0.000 1.098 34 T HN 0.420 nan 8.240 nan 0.000 0.477 35 R N 1.334 122.004 120.500 0.284 0.000 2.300 35 R HA 0.128 4.468 4.340 -0.000 0.000 0.199 35 R C -0.177 176.321 176.300 0.331 0.000 0.920 35 R CA -0.144 56.069 56.100 0.189 0.000 1.046 35 R CB 0.150 30.446 30.300 -0.008 0.000 0.984 35 R HN 0.485 nan 8.270 nan 0.000 0.493 36 D N 1.529 122.098 120.400 0.282 0.000 2.359 36 D HA 0.003 4.643 4.640 -0.000 0.000 0.250 36 D C 0.826 177.202 176.300 0.126 0.000 1.264 36 D CA 0.058 54.167 54.000 0.183 0.000 0.911 36 D CB 0.589 41.454 40.800 0.109 0.000 1.056 36 D HN -0.088 nan 8.370 nan 0.000 0.499 37 R N 1.957 122.501 120.500 0.074 0.000 2.293 37 R HA -0.101 4.239 4.340 -0.000 0.000 0.219 37 R C 1.496 177.660 176.300 -0.226 0.000 1.091 37 R CA 1.088 57.028 56.100 -0.266 0.000 1.004 37 R CB 0.156 30.339 30.300 -0.194 0.000 0.865 37 R HN 0.445 nan 8.270 nan 0.000 0.469 38 S N -0.688 114.951 115.700 -0.101 0.000 2.593 38 S HA -0.034 4.436 4.470 -0.000 0.000 0.217 38 S C 0.498 175.035 174.600 -0.105 0.000 0.966 38 S CA -0.356 57.786 58.200 -0.096 0.000 0.914 38 S CB 0.054 63.223 63.200 -0.052 0.000 0.776 38 S HN 0.193 nan 8.310 nan 0.000 0.523 39 D N 1.427 121.772 120.400 -0.092 0.000 2.472 39 D HA -0.005 4.635 4.640 -0.000 0.000 0.237 39 D C 0.391 176.574 176.300 -0.194 0.000 1.141 39 D CA 0.204 54.152 54.000 -0.087 0.000 0.875 39 D CB 0.759 41.562 40.800 0.003 0.000 1.192 39 D HN 0.199 nan 8.370 nan 0.000 0.450 40 Q N 1.956 121.564 119.800 -0.319 0.000 2.403 40 Q HA -0.030 4.310 4.340 -0.000 0.000 0.203 40 Q C 0.326 175.913 176.000 -0.688 0.000 0.932 40 Q CA 0.572 56.075 55.803 -0.501 0.000 0.945 40 Q CB 0.036 28.434 28.738 -0.566 0.000 1.045 40 Q HN 0.575 nan 8.270 nan 0.000 0.511 41 H N -0.657 118.336 119.070 -0.129 0.000 2.592 41 H HA 0.203 4.759 4.556 -0.000 0.000 0.279 41 H C 1.439 176.613 175.328 -0.257 0.000 1.089 41 H CA -0.075 55.875 56.048 -0.163 0.000 1.150 41 H CB 0.373 30.093 29.762 -0.070 0.000 1.575 41 H HN 0.171 nan 8.280 nan 0.000 0.547 42 I N -1.945 118.490 120.570 -0.225 0.000 3.956 42 I HA 0.225 4.395 4.170 -0.000 0.000 0.333 42 I C -0.507 175.305 176.117 -0.509 0.000 1.302 42 I CA -0.374 60.788 61.300 -0.231 0.000 1.122 42 I CB 0.355 38.342 38.000 -0.021 0.000 1.013 42 I HN -0.100 nan 8.210 nan 0.000 0.405 43 Q N 1.662 121.087 119.800 -0.625 0.000 2.278 43 Q HA 0.612 4.952 4.340 -0.000 0.000 0.257 43 Q C -1.334 174.200 176.000 -0.777 0.000 0.928 43 Q CA 0.141 55.644 55.803 -0.500 0.000 0.932 43 Q CB 1.342 29.913 28.738 -0.278 0.000 1.221 43 Q HN 0.240 nan 8.270 nan 0.000 0.434 44 F N 0.499 120.433 119.950 -0.027 0.000 2.577 44 F HA 0.452 4.979 4.527 -0.001 0.000 0.318 44 F C -0.064 175.727 175.800 -0.015 0.000 1.065 44 F CA -1.127 56.848 58.000 -0.041 0.000 0.929 44 F CB 1.937 40.898 39.000 -0.065 0.000 1.237 44 F HN 0.274 nan 8.300 nan 0.000 0.468 45 Q N 2.297 122.201 119.800 0.175 0.000 2.348 45 Q HA 0.600 4.940 4.340 -0.000 0.000 0.265 45 Q C -1.791 174.299 176.000 0.149 0.000 0.998 45 Q CA -0.409 55.471 55.803 0.128 0.000 0.831 45 Q CB 1.178 29.951 28.738 0.059 0.000 1.251 45 Q HN 0.586 nan 8.270 nan 0.000 0.456 46 L N 2.456 123.795 121.223 0.194 0.000 2.343 46 L HA 0.734 5.074 4.340 -0.000 0.000 0.275 46 L C -0.198 176.705 176.870 0.056 0.000 1.056 46 L CA 0.062 55.002 54.840 0.166 0.000 0.804 46 L CB 1.817 44.055 42.059 0.298 0.000 1.203 46 L HN 0.842 nan 8.230 nan 0.000 0.440 47 S N 0.925 116.549 115.700 -0.127 0.000 2.546 47 S HA 0.913 5.383 4.470 -0.000 0.000 0.274 47 S C -0.905 173.456 174.600 -0.398 0.000 1.121 47 S CA -0.730 57.323 58.200 -0.244 0.000 0.887 47 S CB 1.720 64.941 63.200 0.034 0.000 1.094 47 S HN 0.792 nan 8.310 nan 0.000 0.474 48 A N 1.156 123.695 122.820 -0.468 0.000 2.290 48 A HA 0.803 5.123 4.320 -0.000 0.000 0.310 48 A C 0.862 178.408 177.584 -0.064 0.000 1.202 48 A CA 0.035 51.892 52.037 -0.299 0.000 0.837 48 A CB 0.123 18.982 19.000 -0.236 0.000 1.139 48 A HN 1.316 nan 8.150 nan 0.000 0.509 49 E N 1.717 121.879 120.200 -0.063 0.000 2.041 49 E HA 0.271 4.621 4.350 -0.000 0.000 0.202 49 E C 0.990 177.591 176.600 0.001 0.000 0.945 49 E CA 1.307 57.698 56.400 -0.015 0.000 0.878 49 E CB -0.524 29.114 29.700 -0.105 0.000 0.886 49 E HN 0.714 nan 8.360 nan 0.000 0.487 50 S N -0.762 114.934 115.700 -0.006 0.000 2.730 50 S HA 0.527 4.997 4.470 -0.000 0.000 0.284 50 S C 0.189 174.834 174.600 0.075 0.000 1.153 50 S CA -0.437 57.784 58.200 0.035 0.000 0.995 50 S CB 1.864 65.083 63.200 0.031 0.000 1.058 50 S HN 0.416 nan 8.310 nan 0.000 0.552 51 V N 1.835 121.826 119.914 0.127 0.000 2.540 51 V HA 0.350 4.470 4.120 -0.000 0.000 0.297 51 V C 1.456 177.675 176.094 0.207 0.000 1.024 51 V CA 1.514 63.924 62.300 0.184 0.000 1.105 51 V CB -0.210 31.762 31.823 0.248 0.000 0.938 51 V HN 1.267 nan 8.190 nan 0.000 0.482 52 G N 3.934 112.801 108.800 0.112 0.000 2.179 52 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.260 52 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.260 52 G C 0.028 174.963 174.900 0.058 0.000 0.977 52 G CA 0.225 45.337 45.100 0.020 0.000 0.641 52 G HN 0.688 nan 8.290 nan 0.000 0.533 53 E N 0.046 120.275 120.200 0.049 0.000 2.171 53 E HA 0.579 4.929 4.350 -0.000 0.000 0.271 53 E C 0.125 176.687 176.600 -0.064 0.000 0.916 53 E CA -0.383 56.011 56.400 -0.010 0.000 0.774 53 E CB 2.610 32.271 29.700 -0.065 0.000 1.128 53 E HN 0.778 nan 8.360 nan 0.000 0.403 54 V N 0.077 119.966 119.914 -0.041 0.000 3.102 54 V HA 0.565 4.685 4.120 -0.000 0.000 0.312 54 V C -1.398 174.636 176.094 -0.100 0.000 1.135 54 V CA -0.906 61.350 62.300 -0.074 0.000 1.022 54 V CB 1.281 33.137 31.823 0.055 0.000 1.056 54 V HN 0.515 nan 8.190 nan 0.000 0.436 55 Y N 1.362 121.703 120.300 0.069 0.000 2.409 55 Y HA 0.765 5.315 4.550 -0.000 0.000 0.339 55 Y C 0.094 176.053 175.900 0.098 0.000 1.033 55 Y CA -1.133 57.061 58.100 0.156 0.000 1.094 55 Y CB 1.981 40.566 38.460 0.208 0.000 1.210 55 Y HN 0.570 nan 8.280 nan 0.000 0.456 56 I N 3.967 124.693 120.570 0.260 0.000 2.437 56 I HA 0.325 4.495 4.170 -0.000 0.000 0.279 56 I C -0.606 175.558 176.117 0.078 0.000 1.028 56 I CA -0.662 60.640 61.300 0.002 0.000 1.142 56 I CB 1.161 38.932 38.000 -0.381 0.000 1.266 56 I HN 0.388 nan 8.210 nan 0.000 0.461 57 K N 4.342 124.791 120.400 0.082 0.000 2.292 57 K HA 0.395 4.715 4.320 -0.000 0.000 0.257 57 K C -0.150 176.500 176.600 0.083 0.000 0.940 57 K CA -0.432 55.797 56.287 -0.097 0.000 0.811 57 K CB 1.905 34.133 32.500 -0.454 0.000 1.120 57 K HN 0.518 nan 8.250 nan 0.000 0.428 58 S N 2.247 117.973 115.700 0.042 0.000 2.498 58 S HA -0.029 4.441 4.470 -0.000 0.000 0.281 58 S C 1.303 175.815 174.600 -0.147 0.000 1.265 58 S CA 0.122 58.269 58.200 -0.088 0.000 1.071 58 S CB 0.513 63.683 63.200 -0.050 0.000 0.894 58 S HN 0.741 nan 8.310 nan 0.000 0.491 59 T N 2.049 116.487 114.554 -0.193 0.000 2.951 59 T HA -0.039 4.311 4.350 -0.000 0.000 0.268 59 T C 1.425 176.055 174.700 -0.117 0.000 1.073 59 T CA 1.097 63.114 62.100 -0.137 0.000 1.134 59 T CB -0.277 68.515 68.868 -0.126 0.000 0.884 59 T HN 0.674 nan 8.240 nan 0.000 0.479 60 E N 1.981 122.107 120.200 -0.124 0.000 2.051 60 E HA -0.070 4.280 4.350 -0.000 0.000 0.189 60 E C 2.300 178.891 176.600 -0.015 0.000 0.979 60 E CA 1.822 58.179 56.400 -0.072 0.000 0.803 60 E CB -0.414 29.240 29.700 -0.076 0.000 0.761 60 E HN 0.708 nan 8.360 nan 0.000 0.451 61 T N -4.298 110.254 114.554 -0.002 0.000 3.015 61 T HA 0.311 4.661 4.350 -0.000 0.000 0.250 61 T C 1.591 176.268 174.700 -0.038 0.000 1.057 61 T CA 0.606 62.706 62.100 0.000 0.000 1.066 61 T CB 0.377 69.254 68.868 0.015 0.000 0.959 61 T HN 0.360 nan 8.240 nan 0.000 0.488 62 G N 1.190 109.938 108.800 -0.087 0.000 2.179 62 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.260 62 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.260 62 G C -0.088 174.682 174.900 -0.217 0.000 0.977 62 G CA 0.152 45.162 45.100 -0.150 0.000 0.641 62 G HN 0.696 nan 8.290 nan 0.000 0.533 63 Q N -0.373 119.356 119.800 -0.117 0.000 2.332 63 Q HA 0.487 4.827 4.340 -0.000 0.000 0.263 63 Q C -0.441 175.487 176.000 -0.119 0.000 0.979 63 Q CA -0.204 55.570 55.803 -0.049 0.000 0.885 63 Q CB 0.527 29.285 28.738 0.032 0.000 1.218 63 Q HN 0.450 nan 8.270 nan 0.000 0.405 64 Y N 1.222 121.542 120.300 0.034 0.000 2.308 64 Y HA 0.212 4.762 4.550 -0.000 0.000 0.329 64 Y C 0.056 175.951 175.900 -0.008 0.000 1.111 64 Y CA -0.791 57.332 58.100 0.039 0.000 1.179 64 Y CB 0.676 39.160 38.460 0.040 0.000 1.201 64 Y HN 0.508 nan 8.280 nan 0.000 0.483 65 L N 3.356 124.658 121.223 0.131 0.000 2.416 65 L HA 0.579 4.919 4.340 -0.000 0.000 0.272 65 L C -0.221 176.720 176.870 0.120 0.000 1.161 65 L CA 0.299 55.134 54.840 -0.008 0.000 0.845 65 L CB -0.202 41.708 42.059 -0.247 0.000 1.119 65 L HN 0.739 nan 8.230 nan 0.000 0.464 66 A N 6.152 128.911 122.820 -0.102 0.000 2.594 66 A HA 0.745 5.064 4.320 -0.000 0.000 0.291 66 A C -1.216 176.331 177.584 -0.062 0.000 1.105 66 A CA -0.698 51.240 52.037 -0.166 0.000 0.694 66 A CB 1.450 19.992 19.000 -0.763 0.000 1.291 66 A HN 0.765 nan 8.150 nan 0.000 0.410 67 M N 2.332 122.019 119.600 0.144 0.000 2.197 67 M HA 0.419 4.899 4.480 -0.000 0.000 0.301 67 M C -1.020 175.531 176.300 0.419 0.000 0.987 67 M CA -0.609 54.876 55.300 0.308 0.000 0.921 67 M CB 1.224 34.032 32.600 0.347 0.000 1.569 67 M HN 0.962 nan 8.290 nan 0.000 0.431 68 D N 2.100 122.781 120.400 0.469 0.000 2.414 68 D HA 0.058 4.698 4.640 -0.000 0.000 0.251 68 D C 0.749 177.224 176.300 0.292 0.000 1.252 68 D CA -0.194 54.025 54.000 0.364 0.000 0.999 68 D CB 0.355 41.247 40.800 0.152 0.000 1.093 68 D HN 0.582 nan 8.370 nan 0.000 0.515 69 T N -1.711 112.987 114.554 0.240 0.000 2.929 69 T HA -0.123 4.226 4.350 -0.000 0.000 0.271 69 T C 0.567 175.383 174.700 0.194 0.000 1.085 69 T CA 1.138 63.380 62.100 0.238 0.000 1.125 69 T CB -0.426 68.547 68.868 0.176 0.000 0.874 69 T HN 0.321 nan 8.240 nan 0.000 0.494 70 D N -0.310 120.154 120.400 0.107 0.000 2.342 70 D HA 0.282 4.922 4.640 -0.000 0.000 0.221 70 D C 1.387 177.586 176.300 -0.167 0.000 1.101 70 D CA 0.649 54.665 54.000 0.027 0.000 0.837 70 D CB 0.168 40.969 40.800 0.003 0.000 0.938 70 D HN 0.525 nan 8.370 nan 0.000 0.508 71 G N 0.879 109.564 108.800 -0.191 0.000 2.141 71 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.242 71 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.242 71 G C 0.228 175.012 174.900 -0.193 0.000 0.982 71 G CA -0.195 44.605 45.100 -0.499 0.000 0.662 71 G HN 0.321 nan 8.290 nan 0.000 0.527 72 L N 0.761 121.968 121.223 -0.026 0.000 2.312 72 L HA 0.545 4.885 4.340 -0.000 0.000 0.281 72 L C 1.099 178.076 176.870 0.179 0.000 1.070 72 L CA -0.942 53.922 54.840 0.041 0.000 0.805 72 L CB 1.209 43.291 42.059 0.037 0.000 1.174 72 L HN 0.021 nan 8.230 nan 0.000 0.434 73 L N 4.038 125.343 121.223 0.138 0.000 2.380 73 L HA 0.307 4.647 4.340 -0.000 0.000 0.273 73 L C -0.591 176.420 176.870 0.235 0.000 1.138 73 L CA -0.194 54.741 54.840 0.158 0.000 0.832 73 L CB 0.402 42.498 42.059 0.061 0.000 1.124 73 L HN 0.516 nan 8.230 nan 0.000 0.454 74 Y N 0.344 120.694 120.300 0.082 0.000 2.638 74 Y HA 0.723 5.273 4.550 -0.000 0.000 0.335 74 Y C -0.240 175.717 175.900 0.095 0.000 1.155 74 Y CA -1.487 56.657 58.100 0.072 0.000 1.046 74 Y CB 1.206 39.706 38.460 0.066 0.000 1.303 74 Y HN 0.454 nan 8.280 nan 0.000 0.460 75 G N 1.105 110.005 108.800 0.167 0.000 2.319 75 G HA2 0.440 4.400 3.960 -0.000 0.000 0.308 75 G HA3 0.440 4.400 3.960 -0.000 0.000 0.308 75 G C -1.089 173.923 174.900 0.187 0.000 1.117 75 G CA -0.555 44.599 45.100 0.090 0.000 0.903 75 G HN 0.688 nan 8.290 nan 0.000 0.436 76 S N 1.441 117.205 115.700 0.107 0.000 2.489 76 S HA 0.232 4.702 4.470 -0.000 0.000 0.291 76 S C 1.156 175.900 174.600 0.240 0.000 1.151 76 S CA -0.688 57.651 58.200 0.232 0.000 1.082 76 S CB 1.382 64.682 63.200 0.167 0.000 1.019 76 S HN 0.575 nan 8.310 nan 0.000 0.492 77 Q N 1.846 121.768 119.800 0.203 0.000 2.172 77 Q HA 0.010 4.350 4.340 -0.000 0.000 0.200 77 Q C 0.923 177.045 176.000 0.203 0.000 0.964 77 Q CA 0.987 56.892 55.803 0.169 0.000 0.855 77 Q CB -0.240 28.565 28.738 0.111 0.000 0.918 77 Q HN 0.868 nan 8.270 nan 0.000 0.444 78 T N -0.826 113.821 114.554 0.154 0.000 2.885 78 T HA 0.526 4.876 4.350 -0.000 0.000 0.285 78 T C -2.809 171.827 174.700 -0.106 0.000 1.019 78 T CA -2.325 59.807 62.100 0.055 0.000 1.010 78 T CB 2.466 71.346 68.868 0.021 0.000 1.022 78 T HN -0.185 nan 8.240 nan 0.000 0.466 79 P HA 0.346 nan 4.420 nan 0.000 0.280 79 P C -1.062 176.099 177.300 -0.232 0.000 1.244 79 P CA -0.259 62.434 63.100 -0.677 0.000 0.784 79 P CB 0.564 31.559 31.700 -1.174 0.000 0.913 80 N N -0.026 118.622 118.700 -0.086 0.000 2.972 80 N HA 0.118 4.858 4.740 -0.000 0.000 0.262 80 N C 0.791 176.309 175.510 0.012 0.000 1.478 80 N CA -0.901 52.144 53.050 -0.009 0.000 0.841 80 N CB 0.274 38.775 38.487 0.023 0.000 1.512 80 N HN 0.346 nan 8.380 nan 0.000 0.548 81 E N -0.673 119.518 120.200 -0.014 0.000 2.267 81 E HA -0.221 4.129 4.350 -0.000 0.000 0.197 81 E C 0.329 176.861 176.600 -0.112 0.000 0.998 81 E CA 1.339 57.698 56.400 -0.067 0.000 0.830 81 E CB -0.286 29.367 29.700 -0.078 0.000 0.751 81 E HN 0.702 nan 8.360 nan 0.000 0.491 82 E N -0.295 119.877 120.200 -0.046 0.000 2.482 82 E HA -0.024 4.325 4.350 -0.000 0.000 0.196 82 E C 1.257 177.759 176.600 -0.163 0.000 1.047 82 E CA 0.477 56.848 56.400 -0.049 0.000 0.869 82 E CB 0.129 29.916 29.700 0.145 0.000 0.836 82 E HN 0.399 nan 8.360 nan 0.000 0.520 83 C N 0.599 119.835 119.300 -0.106 0.000 2.673 83 C HA 0.218 4.678 4.460 -0.000 0.000 0.264 83 C C 1.043 175.955 174.990 -0.129 0.000 1.304 83 C CA -0.474 58.554 59.018 0.017 0.000 1.727 83 C CB -0.534 27.330 27.740 0.208 0.000 1.932 83 C HN 0.263 nan 8.230 nan 0.000 0.563 84 L N 1.175 122.146 121.223 -0.419 0.000 2.326 84 L HA 0.453 4.793 4.340 -0.000 0.000 0.278 84 L C -0.736 175.747 176.870 -0.646 0.000 1.092 84 L CA 0.184 54.721 54.840 -0.504 0.000 0.810 84 L CB 0.696 42.485 42.059 -0.450 0.000 1.153 84 L HN 0.149 nan 8.230 nan 0.000 0.439 85 F N 2.668 122.541 119.950 -0.128 0.000 2.576 85 F HA 0.467 4.994 4.527 -0.000 0.000 0.313 85 F C -0.268 175.533 175.800 0.001 0.000 1.078 85 F CA -0.703 57.288 58.000 -0.015 0.000 0.921 85 F CB 1.661 40.720 39.000 0.098 0.000 1.232 85 F HN 0.124 nan 8.300 nan 0.000 0.459 86 L N 2.137 123.466 121.223 0.176 0.000 2.261 86 L HA 0.346 4.686 4.340 -0.000 0.000 0.289 86 L C 0.004 176.912 176.870 0.063 0.000 1.059 86 L CA -0.300 54.592 54.840 0.087 0.000 0.816 86 L CB 0.899 42.980 42.059 0.037 0.000 1.191 86 L HN 0.638 nan 8.230 nan 0.000 0.431 87 E N 5.160 125.374 120.200 0.023 0.000 2.152 87 E HA 0.281 4.631 4.350 -0.000 0.000 0.285 87 E C -0.762 175.729 176.600 -0.181 0.000 1.043 87 E CA -0.638 55.651 56.400 -0.185 0.000 0.839 87 E CB 0.652 30.366 29.700 0.024 0.000 1.069 87 E HN 0.440 nan 8.360 nan 0.000 0.399 88 R N 3.146 123.519 120.500 -0.213 0.000 2.854 88 R HA 0.399 4.739 4.340 -0.000 0.000 0.271 88 R C -0.779 175.481 176.300 -0.066 0.000 0.994 88 R CA -1.154 54.882 56.100 -0.106 0.000 0.945 88 R CB 1.150 31.456 30.300 0.010 0.000 1.194 88 R HN 0.524 nan 8.270 nan 0.000 0.476 89 L N 1.193 122.395 121.223 -0.036 0.000 2.371 89 L HA 0.342 4.682 4.340 -0.000 0.000 0.272 89 L C -0.369 176.537 176.870 0.060 0.000 1.124 89 L CA 0.265 55.106 54.840 0.001 0.000 0.816 89 L CB 0.737 42.777 42.059 -0.031 0.000 1.129 89 L HN 0.544 nan 8.230 nan 0.000 0.448 90 E N 2.397 122.658 120.200 0.101 0.000 2.314 90 E HA 0.325 4.674 4.350 -0.000 0.000 0.272 90 E C -0.766 175.919 176.600 0.142 0.000 0.884 90 E CA -0.293 56.191 56.400 0.139 0.000 0.753 90 E CB 1.207 31.016 29.700 0.181 0.000 1.213 90 E HN 0.601 nan 8.360 nan 0.000 0.432 91 E N 2.680 122.934 120.200 0.091 0.000 2.539 91 E HA -0.367 3.983 4.350 -0.000 0.000 0.253 91 E C -0.316 176.221 176.600 -0.105 0.000 1.145 91 E CA 0.811 57.254 56.400 0.071 0.000 0.738 91 E CB -1.468 28.346 29.700 0.190 0.000 1.308 91 E HN 0.807 nan 8.360 nan 0.000 0.409 92 N N -2.742 115.839 118.700 -0.199 0.000 2.929 92 N HA -0.289 4.451 4.740 -0.000 0.000 0.234 92 N C 0.468 175.556 175.510 -0.703 0.000 0.908 92 N CA 2.161 54.930 53.050 -0.468 0.000 0.993 92 N CB -0.928 37.178 38.487 -0.636 0.000 1.075 92 N HN 0.643 nan 8.380 nan 0.000 0.603 93 H N -4.038 115.010 119.070 -0.037 0.000 3.794 93 H HA 0.311 4.867 4.556 -0.000 0.000 0.258 93 H C -0.343 174.834 175.328 -0.252 0.000 1.120 93 H CA -0.251 55.686 56.048 -0.186 0.000 1.166 93 H CB 0.451 30.010 29.762 -0.338 0.000 1.517 93 H HN 0.116 nan 8.280 nan 0.000 0.615 94 Y N 0.857 121.230 120.300 0.122 0.000 2.565 94 Y HA 0.373 4.924 4.550 0.000 0.000 0.325 94 Y C 0.171 176.121 175.900 0.083 0.000 1.221 94 Y CA -1.134 57.035 58.100 0.115 0.000 1.316 94 Y CB 0.771 39.287 38.460 0.094 0.000 1.404 94 Y HN -0.009 nan 8.280 nan 0.000 0.527 95 N N -0.415 118.478 118.700 0.322 0.000 2.361 95 N HA 0.482 5.222 4.740 -0.000 0.000 0.302 95 N C -1.041 174.540 175.510 0.118 0.000 1.074 95 N CA -0.670 52.454 53.050 0.123 0.000 0.850 95 N CB 1.701 40.252 38.487 0.105 0.000 1.228 95 N HN 0.626 nan 8.380 nan 0.000 0.491 96 T N -1.709 112.784 114.554 -0.100 0.000 2.924 96 T HA 0.635 4.985 4.350 -0.000 0.000 0.291 96 T C -1.220 173.260 174.700 -0.367 0.000 1.045 96 T CA -0.584 61.538 62.100 0.038 0.000 1.015 96 T CB 0.906 69.933 68.868 0.265 0.000 1.103 96 T HN 0.293 nan 8.240 nan 0.000 0.496 97 Y N 0.670 121.101 120.300 0.218 0.000 2.349 97 Y HA 0.544 5.094 4.550 -0.000 0.000 0.324 97 Y C -0.198 175.822 175.900 0.200 0.000 1.005 97 Y CA -1.110 57.053 58.100 0.104 0.000 1.240 97 Y CB 1.117 39.443 38.460 -0.224 0.000 1.117 97 Y HN 0.589 nan 8.280 nan 0.000 0.463 98 I N 2.311 122.998 120.570 0.194 0.000 2.353 98 I HA 0.209 4.378 4.170 -0.000 0.000 0.293 98 I C 0.458 176.669 176.117 0.156 0.000 0.992 98 I CA -0.667 60.608 61.300 -0.042 0.000 1.268 98 I CB 1.488 39.303 38.000 -0.309 0.000 1.387 98 I HN 0.540 nan 8.210 nan 0.000 0.478 99 S N 6.156 121.931 115.700 0.125 0.000 2.515 99 S HA -0.007 4.463 4.470 -0.000 0.000 0.285 99 S C 1.215 175.691 174.600 -0.205 0.000 1.265 99 S CA -0.187 57.938 58.200 -0.126 0.000 1.079 99 S CB 0.432 63.705 63.200 0.122 0.000 0.877 99 S HN 0.779 nan 8.310 nan 0.000 0.493 100 K N 4.465 124.665 120.400 -0.333 0.000 2.057 100 K HA -0.172 4.148 4.320 -0.000 0.000 0.207 100 K C 2.072 178.508 176.600 -0.272 0.000 1.049 100 K CA 1.716 57.854 56.287 -0.247 0.000 0.931 100 K CB -0.260 32.094 32.500 -0.243 0.000 0.714 100 K HN 0.743 nan 8.250 nan 0.000 0.440 101 K N -0.088 120.099 120.400 -0.355 0.000 2.063 101 K HA -0.167 4.152 4.320 -0.000 0.000 0.208 101 K C 1.049 177.243 176.600 -0.677 0.000 1.048 101 K CA 1.618 57.604 56.287 -0.502 0.000 0.928 101 K CB -0.021 32.128 32.500 -0.585 0.000 0.713 101 K HN 0.348 nan 8.250 nan 0.000 0.442 102 H N -0.674 118.247 119.070 -0.248 0.000 2.507 102 H HA 0.274 4.830 4.556 0.000 0.000 0.294 102 H C 1.234 176.343 175.328 -0.365 0.000 1.064 102 H CA 0.421 56.219 56.048 -0.417 0.000 1.138 102 H CB 0.615 30.012 29.762 -0.608 0.000 1.515 102 H HN 0.335 nan 8.280 nan 0.000 0.547 103 A N 1.764 124.464 122.820 -0.201 0.000 1.948 103 A HA -0.228 4.091 4.320 -0.000 0.000 0.220 103 A C 2.355 179.853 177.584 -0.143 0.000 1.177 103 A CA 1.797 53.737 52.037 -0.163 0.000 0.636 103 A CB -0.070 18.852 19.000 -0.129 0.000 0.815 103 A HN 0.434 nan 8.150 nan 0.000 0.449 104 E N 0.828 120.937 120.200 -0.152 0.000 2.204 104 E HA -0.197 4.153 4.350 -0.000 0.000 0.195 104 E C 1.251 177.786 176.600 -0.108 0.000 0.990 104 E CA 1.560 57.895 56.400 -0.108 0.000 0.821 104 E CB -0.465 29.173 29.700 -0.104 0.000 0.750 104 E HN 0.685 nan 8.360 nan 0.000 0.477 105 K N 0.336 120.606 120.400 -0.217 0.000 2.404 105 K HA 0.062 4.382 4.320 -0.000 0.000 0.194 105 K C -0.293 176.298 176.600 -0.016 0.000 1.023 105 K CA 0.142 56.296 56.287 -0.222 0.000 1.094 105 K CB 0.008 32.088 32.500 -0.700 0.000 0.841 105 K HN -0.024 nan 8.250 nan 0.000 0.523 106 N N 0.546 119.224 118.700 -0.037 0.000 2.727 106 N HA -0.157 4.583 4.740 -0.000 0.000 0.251 106 N C -1.639 173.992 175.510 0.201 0.000 1.040 106 N CA 0.773 53.815 53.050 -0.012 0.000 0.712 106 N CB -1.349 37.261 38.487 0.205 0.000 0.912 106 N HN 0.227 nan 8.380 nan 0.000 0.545 107 W N 0.727 121.932 121.300 -0.159 0.000 2.335 107 W HA 0.556 5.217 4.660 0.001 0.000 0.307 107 W C 0.368 176.820 176.519 -0.111 0.000 1.117 107 W CA -0.518 56.816 57.345 -0.019 0.000 1.228 107 W CB -0.044 29.427 29.460 0.019 0.000 1.240 107 W HN 0.007 nan 8.180 nan 0.000 0.468 108 F N 1.064 121.136 119.950 0.204 0.000 2.575 108 F HA 0.544 5.071 4.527 0.001 0.000 0.330 108 F C 0.243 176.130 175.800 0.146 0.000 1.056 108 F CA -1.479 56.617 58.000 0.159 0.000 0.964 108 F CB 0.629 39.657 39.000 0.047 0.000 1.258 108 F HN -0.284 nan 8.300 nan 0.000 0.484 109 V N 1.282 121.416 119.914 0.366 0.000 2.530 109 V HA 0.676 4.796 4.120 -0.000 0.000 0.282 109 V C 0.307 176.580 176.094 0.299 0.000 1.048 109 V CA 0.008 62.407 62.300 0.165 0.000 0.997 109 V CB 0.557 32.286 31.823 -0.157 0.000 0.987 109 V HN 0.886 nan 8.190 nan 0.000 0.477 110 G N 4.262 113.196 108.800 0.224 0.000 2.703 110 G HA2 0.642 4.602 3.960 -0.000 0.000 0.294 110 G HA3 0.642 4.602 3.960 -0.000 0.000 0.294 110 G C -1.824 173.138 174.900 0.103 0.000 1.451 110 G CA -0.716 44.508 45.100 0.206 0.000 0.869 110 G HN 0.569 nan 8.290 nan 0.000 0.516 111 L N 1.126 122.355 121.223 0.010 0.000 2.362 111 L HA 0.490 4.830 4.340 -0.000 0.000 0.275 111 L C 0.335 177.120 176.870 -0.141 0.000 0.998 111 L CA -0.972 53.828 54.840 -0.067 0.000 0.820 111 L CB 2.363 44.380 42.059 -0.070 0.000 1.270 111 L HN 0.428 nan 8.230 nan 0.000 0.415 112 K N 1.731 122.048 120.400 -0.139 0.000 2.120 112 K HA 0.209 4.529 4.320 -0.000 0.000 0.245 112 K C 0.678 177.202 176.600 -0.127 0.000 1.024 112 K CA -0.600 55.609 56.287 -0.129 0.000 0.906 112 K CB 0.954 33.391 32.500 -0.107 0.000 1.051 112 K HN 0.452 nan 8.250 nan 0.000 0.491 113 K N 1.128 121.481 120.400 -0.078 0.000 2.211 113 K HA -0.170 4.149 4.320 -0.000 0.000 0.204 113 K C 1.235 177.866 176.600 0.051 0.000 1.047 113 K CA 1.605 57.886 56.287 -0.010 0.000 0.935 113 K CB -0.218 32.271 32.500 -0.019 0.000 0.728 113 K HN 0.551 nan 8.250 nan 0.000 0.452 114 N N -0.142 118.529 118.700 -0.048 0.000 2.398 114 N HA -0.015 4.725 4.740 -0.000 0.000 0.188 114 N C 0.972 176.344 175.510 -0.231 0.000 1.122 114 N CA 0.940 53.958 53.050 -0.053 0.000 0.866 114 N CB 0.437 38.899 38.487 -0.041 0.000 0.970 114 N HN 0.240 nan 8.380 nan 0.000 0.462 115 G N -0.514 107.941 108.800 -0.575 0.000 2.176 115 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.253 115 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.253 115 G C 0.011 174.692 174.900 -0.364 0.000 0.979 115 G CA 0.436 44.976 45.100 -0.933 0.000 0.641 115 G HN 0.886 nan 8.290 nan 0.000 0.530 116 S N -0.782 114.785 115.700 -0.221 0.000 2.586 116 S HA 0.636 5.106 4.470 -0.000 0.000 0.274 116 S C 0.684 175.224 174.600 -0.100 0.000 1.281 116 S CA -0.215 57.911 58.200 -0.122 0.000 1.035 116 S CB 1.840 64.990 63.200 -0.083 0.000 0.962 116 S HN 0.771 nan 8.310 nan 0.000 0.512 117 C N 2.800 122.064 119.300 -0.059 0.000 2.652 117 C HA 0.367 4.827 4.460 -0.000 0.000 0.412 117 C C 1.066 176.027 174.990 -0.048 0.000 1.294 117 C CA -0.436 58.560 59.018 -0.037 0.000 2.127 117 C CB -0.410 27.322 27.740 -0.014 0.000 2.691 117 C HN 0.844 nan 8.230 nan 0.000 0.615 118 K N 1.428 121.801 120.400 -0.045 0.000 2.144 118 K HA 0.344 4.663 4.320 -0.000 0.000 0.270 118 K C 0.190 176.737 176.600 -0.088 0.000 1.005 118 K CA -0.333 55.913 56.287 -0.069 0.000 0.932 118 K CB 0.734 33.190 32.500 -0.074 0.000 1.021 118 K HN 0.587 nan 8.250 nan 0.000 0.462 119 R N 0.711 121.132 120.500 -0.133 0.000 2.441 119 R HA 0.053 4.393 4.340 -0.000 0.000 0.284 119 R C 1.313 177.404 176.300 -0.348 0.000 1.070 119 R CA 0.228 56.197 56.100 -0.218 0.000 1.047 119 R CB 0.794 30.963 30.300 -0.218 0.000 1.016 119 R HN 0.911 nan 8.270 nan 0.000 0.477 120 G N 4.775 113.226 108.800 -0.582 0.000 2.681 120 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.220 120 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.220 120 G C -1.016 173.258 174.900 -1.043 0.000 1.210 120 G CA 0.599 45.121 45.100 -0.963 0.000 0.783 120 G HN 0.597 nan 8.290 nan 0.000 0.609 121 P HA -0.026 nan 4.420 nan 0.000 0.225 121 P C 1.497 178.741 177.300 -0.093 0.000 1.148 121 P CA 0.726 63.614 63.100 -0.354 0.000 0.779 121 P CB 0.079 31.693 31.700 -0.143 0.000 0.780 122 R N -0.561 119.848 120.500 -0.152 0.000 2.297 122 R HA 0.116 4.456 4.340 -0.000 0.000 0.197 122 R C 1.149 177.433 176.300 -0.027 0.000 0.943 122 R CA 0.468 56.542 56.100 -0.043 0.000 1.038 122 R CB -1.399 28.854 30.300 -0.079 0.000 0.957 122 R HN 0.311 nan 8.270 nan 0.000 0.484 123 T N -0.168 114.369 114.554 -0.027 0.000 2.927 123 T HA 0.508 4.858 4.350 -0.000 0.000 0.281 123 T C 0.085 174.825 174.700 0.067 0.000 0.998 123 T CA -0.580 61.478 62.100 -0.070 0.000 1.019 123 T CB 1.652 70.567 68.868 0.079 0.000 1.061 123 T HN 0.435 nan 8.240 nan 0.000 0.518 124 H N -1.274 117.778 119.070 -0.031 0.000 2.969 124 H HA 0.209 4.765 4.556 -0.001 0.000 0.304 124 H C -1.729 173.439 175.328 -0.267 0.000 1.400 124 H CA -0.974 55.086 56.048 0.020 0.000 1.182 124 H CB -0.146 29.681 29.762 0.108 0.000 1.865 124 H HN 0.557 nan 8.280 nan 0.000 0.512 125 Y N 0.524 120.884 120.300 0.100 0.000 2.683 125 Y HA 0.261 4.811 4.550 -0.000 0.000 0.340 125 Y C 1.853 177.775 175.900 0.037 0.000 1.245 125 Y CA 2.847 60.925 58.100 -0.037 0.000 1.485 125 Y CB 0.356 38.903 38.460 0.144 0.000 1.328 125 Y HN 1.060 nan 8.280 nan 0.000 0.603 126 G N 1.288 110.175 108.800 0.145 0.000 2.232 126 G HA2 -0.224 3.735 3.960 -0.000 0.000 0.226 126 G HA3 -0.224 3.735 3.960 -0.000 0.000 0.226 126 G C 0.119 175.004 174.900 -0.023 0.000 0.996 126 G CA -0.151 45.004 45.100 0.091 0.000 0.626 126 G HN 0.551 nan 8.290 nan 0.000 0.509 127 Q N -0.040 119.658 119.800 -0.169 0.000 2.312 127 Q HA 0.536 4.876 4.340 -0.000 0.000 0.236 127 Q C 0.948 176.797 176.000 -0.253 0.000 0.965 127 Q CA -0.537 55.116 55.803 -0.250 0.000 0.894 127 Q CB 0.828 29.305 28.738 -0.435 0.000 1.225 127 Q HN -0.003 nan 8.270 nan 0.000 0.478 128 K N 0.838 121.097 120.400 -0.235 0.000 2.243 128 K HA 0.037 4.357 4.320 -0.000 0.000 0.201 128 K C 1.661 178.054 176.600 -0.345 0.000 1.051 128 K CA 0.854 56.974 56.287 -0.278 0.000 0.970 128 K CB -0.405 31.960 32.500 -0.225 0.000 0.755 128 K HN 0.674 nan 8.250 nan 0.000 0.465 129 A N 1.582 124.219 122.820 -0.305 0.000 2.024 129 A HA -0.117 4.203 4.320 -0.000 0.000 0.220 129 A C 1.943 179.332 177.584 -0.325 0.000 1.164 129 A CA 1.382 53.238 52.037 -0.302 0.000 0.643 129 A CB -0.759 18.104 19.000 -0.228 0.000 0.806 129 A HN 0.443 nan 8.150 nan 0.000 0.451 130 I N -3.083 117.300 120.570 -0.313 0.000 3.684 130 I HA 0.259 4.429 4.170 -0.000 0.000 0.304 130 I C -0.207 175.828 176.117 -0.136 0.000 1.278 130 I CA -0.106 61.093 61.300 -0.169 0.000 1.272 130 I CB -0.165 37.592 38.000 -0.405 0.000 1.029 130 I HN 0.007 nan 8.210 nan 0.000 0.458 131 L N 2.038 123.010 121.223 -0.419 0.000 2.265 131 L HA 0.444 4.784 4.340 -0.000 0.000 0.288 131 L C -0.950 175.592 176.870 -0.546 0.000 1.058 131 L CA -0.180 54.416 54.840 -0.407 0.000 0.809 131 L CB 0.536 42.136 42.059 -0.765 0.000 1.179 131 L HN 0.000 nan 8.230 nan 0.000 0.429 132 F N 3.431 123.448 119.950 0.111 0.000 2.546 132 F HA 0.553 5.081 4.527 0.000 0.000 0.320 132 F C -0.303 175.732 175.800 0.391 0.000 1.076 132 F CA -0.720 57.413 58.000 0.223 0.000 0.928 132 F CB 2.017 41.173 39.000 0.260 0.000 1.189 132 F HN 0.189 nan 8.300 nan 0.000 0.465 133 L N 5.479 127.044 121.223 0.571 0.000 2.319 133 L HA 0.578 4.918 4.340 -0.000 0.000 0.281 133 L C -2.500 174.613 176.870 0.406 0.000 1.005 133 L CA -2.155 52.958 54.840 0.456 0.000 0.828 133 L CB 1.529 43.840 42.059 0.421 0.000 1.227 133 L HN 0.217 nan 8.230 nan 0.000 0.415 134 P HA 0.266 nan 4.420 nan 0.000 0.282 134 P C -1.159 176.267 177.300 0.209 0.000 1.262 134 P CA 0.019 63.281 63.100 0.269 0.000 0.773 134 P CB 0.689 32.518 31.700 0.215 0.000 0.879 135 L N 5.582 126.941 121.223 0.226 0.000 2.333 135 L HA 0.556 4.896 4.340 -0.000 0.000 0.269 135 L C -2.226 174.713 176.870 0.115 0.000 1.010 135 L CA -2.938 51.999 54.840 0.162 0.000 0.818 135 L CB 2.154 44.334 42.059 0.202 0.000 1.306 135 L HN 0.134 nan 8.230 nan 0.000 0.430 136 P HA 0.085 nan 4.420 nan 0.000 0.271 136 P C -0.165 177.142 177.300 0.011 0.000 1.216 136 P CA -0.143 62.979 63.100 0.035 0.000 0.776 136 P CB 0.893 32.603 31.700 0.017 0.000 0.881 137 V N 0.000 119.911 119.914 -0.005 0.000 2.409 137 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 137 V CA 0.000 62.272 62.300 -0.046 0.000 1.235 137 V CB 0.000 31.792 31.823 -0.052 0.000 1.184 137 V HN 0.000 nan 8.190 nan 0.000 0.556