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 3fja_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 LWLPLPV 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 0.000 175.825 175.800 0.042 0.000 0.967 1 F CA 0.000 58.026 58.000 0.043 0.000 1.383 1 F CB 0.000 39.019 39.000 0.031 0.000 1.145 2 N N 3.072 121.771 118.700 -0.003 0.000 2.411 2 N HA 0.454 5.194 4.740 0.000 0.000 0.259 2 N C -0.554 174.876 175.510 -0.134 0.000 1.103 2 N CA 0.119 53.145 53.050 -0.040 0.000 0.954 2 N CB 1.562 40.060 38.487 0.018 0.000 1.085 2 N HN 0.306 nan 8.380 nan 0.000 0.485 3 L N 3.864 124.978 121.223 -0.183 0.000 2.325 3 L HA 0.527 4.868 4.340 0.000 0.000 0.278 3 L C -1.842 174.969 176.870 -0.100 0.000 1.023 3 L CA -1.838 52.885 54.840 -0.194 0.000 0.811 3 L CB 1.582 43.479 42.059 -0.270 0.000 1.249 3 L HN 0.246 nan 8.230 nan 0.000 0.431 4 P HA 0.268 nan 4.420 nan 0.000 0.274 4 P C -2.605 174.658 177.300 -0.061 0.000 1.237 4 P CA -1.112 61.956 63.100 -0.053 0.000 0.793 4 P CB -0.025 31.654 31.700 -0.036 0.000 0.977 5 P HA 0.417 nan 4.420 nan 0.000 0.278 5 P C 0.143 177.395 177.300 -0.080 0.000 1.266 5 P CA 0.285 63.348 63.100 -0.061 0.000 0.807 5 P CB 0.366 32.041 31.700 -0.042 0.000 1.094 6 G N 0.464 109.206 108.800 -0.097 0.000 2.603 6 G HA2 0.069 4.029 3.960 0.000 0.000 0.686 6 G HA3 0.069 4.029 3.960 0.000 0.000 0.686 6 G C -1.027 173.727 174.900 -0.243 0.000 1.286 6 G CA -0.207 44.820 45.100 -0.123 0.000 0.871 6 G HN 1.046 nan 8.290 nan 0.000 0.568 7 N N -2.771 115.758 118.700 -0.285 0.000 3.278 7 N HA 0.699 5.439 4.740 0.000 0.000 0.307 7 N C -0.245 174.979 175.510 -0.477 0.000 1.551 7 N CA -0.803 51.935 53.050 -0.521 0.000 0.794 7 N CB 0.513 38.838 38.487 -0.271 0.000 1.770 7 N HN 0.564 nan 8.380 nan 0.000 0.612 8 Y N -1.023 119.301 120.300 0.040 0.000 2.636 8 Y HA 0.486 5.036 4.550 0.000 0.000 0.260 8 Y C 1.178 177.099 175.900 0.036 0.000 1.177 8 Y CA -0.723 57.404 58.100 0.044 0.000 1.209 8 Y CB 0.065 38.560 38.460 0.059 0.000 1.166 8 Y HN 0.412 nan 8.280 nan 0.000 0.531 9 K N 1.147 121.602 120.400 0.091 0.000 2.074 9 K HA -0.117 4.203 4.320 0.000 0.000 0.209 9 K C 0.356 176.995 176.600 0.065 0.000 1.048 9 K CA 1.400 57.728 56.287 0.068 0.000 0.926 9 K CB 0.065 32.581 32.500 0.027 0.000 0.713 9 K HN 0.251 nan 8.250 nan 0.000 0.444 10 K N 0.424 120.860 120.400 0.060 0.000 2.340 10 K HA 0.310 4.630 4.320 0.000 0.000 0.244 10 K C -2.610 174.024 176.600 0.057 0.000 0.973 10 K CA -2.255 54.060 56.287 0.046 0.000 0.828 10 K CB 1.614 34.131 32.500 0.027 0.000 1.226 10 K HN -0.142 nan 8.250 nan 0.000 0.437 11 P HA 0.028 nan 4.420 nan 0.000 0.272 11 P C -1.105 176.214 177.300 0.032 0.000 1.240 11 P CA 0.009 63.126 63.100 0.028 0.000 0.791 11 P CB 0.671 32.372 31.700 0.002 0.000 0.978 12 K N 0.021 120.441 120.400 0.033 0.000 2.507 12 K HA 0.542 4.862 4.320 0.000 0.000 0.284 12 K C -1.429 175.201 176.600 0.049 0.000 1.038 12 K CA -0.966 55.349 56.287 0.048 0.000 0.903 12 K CB 0.789 33.338 32.500 0.083 0.000 1.531 12 K HN 0.300 nan 8.250 nan 0.000 0.430 13 L N 1.075 122.357 121.223 0.097 0.000 2.342 13 L HA 0.542 4.883 4.340 0.000 0.000 0.271 13 L C -0.487 176.552 176.870 0.282 0.000 1.008 13 L CA -1.239 53.701 54.840 0.166 0.000 0.818 13 L CB 1.619 43.768 42.059 0.150 0.000 1.296 13 L HN 0.396 nan 8.230 nan 0.000 0.427 14 L N 2.487 123.901 121.223 0.318 0.000 2.298 14 L HA 0.382 4.722 4.340 0.000 0.000 0.284 14 L C -1.198 176.093 176.870 0.701 0.000 1.013 14 L CA -0.546 54.520 54.840 0.377 0.000 0.824 14 L CB 1.367 43.388 42.059 -0.064 0.000 1.221 14 L HN 0.460 nan 8.230 nan 0.000 0.418 15 Y N 3.921 124.536 120.300 0.524 0.000 2.335 15 Y HA 0.298 4.848 4.550 0.000 0.000 0.339 15 Y C -0.143 175.812 175.900 0.091 0.000 0.987 15 Y CA -0.657 57.564 58.100 0.202 0.000 1.140 15 Y CB 1.313 39.793 38.460 0.034 0.000 1.173 15 Y HN 0.597 nan 8.280 nan 0.000 0.486 16 C N 6.191 125.047 119.300 -0.740 0.000 2.347 16 C HA 0.312 4.772 4.460 0.000 0.000 0.353 16 C C 1.546 175.920 174.990 -1.028 0.000 1.273 16 C CA 0.324 58.664 59.018 -1.131 0.000 1.861 16 C CB -0.823 26.076 27.740 -1.401 0.000 2.420 16 C HN 1.055 nan 8.230 nan 0.000 0.542 17 S N 4.439 119.729 115.700 -0.684 0.000 2.428 17 S HA -0.156 4.314 4.470 0.000 0.000 0.230 17 S C 1.701 176.073 174.600 -0.381 0.000 1.014 17 S CA 1.416 59.358 58.200 -0.429 0.000 0.957 17 S CB -0.476 62.592 63.200 -0.220 0.000 0.784 17 S HN 0.883 nan 8.310 nan 0.000 0.499 18 N N 2.879 121.324 118.700 -0.426 0.000 2.021 18 N HA -0.087 4.654 4.740 0.000 0.000 0.198 18 N C 1.519 176.903 175.510 -0.210 0.000 1.041 18 N CA 2.179 55.049 53.050 -0.300 0.000 0.862 18 N CB -1.001 37.298 38.487 -0.312 0.000 1.048 18 N HN 0.563 nan 8.380 nan 0.000 0.427 19 G N -3.026 105.663 108.800 -0.184 0.000 3.228 19 G HA2 0.371 4.332 3.960 0.000 0.000 0.245 19 G HA3 0.371 4.332 3.960 0.000 0.000 0.245 19 G C 0.446 175.137 174.900 -0.349 0.000 1.051 19 G CA 0.302 45.354 45.100 -0.080 0.000 0.809 19 G HN 0.654 nan 8.290 nan 0.000 0.531 20 G N 0.384 108.884 108.800 -0.501 0.000 2.291 20 G HA2 -0.208 3.752 3.960 0.000 0.000 0.271 20 G HA3 -0.208 3.752 3.960 0.000 0.000 0.271 20 G C -0.292 174.127 174.900 -0.802 0.000 1.099 20 G CA 0.081 44.775 45.100 -0.676 0.000 0.919 20 G HN 0.735 nan 8.290 nan 0.000 0.496 21 H N -1.460 117.233 119.070 -0.630 0.000 2.569 21 H HA 0.684 5.240 4.556 0.000 0.000 0.357 21 H C -0.134 174.987 175.328 -0.345 0.000 1.153 21 H CA -0.792 55.046 56.048 -0.351 0.000 1.193 21 H CB 0.989 30.659 29.762 -0.154 0.000 1.602 21 H HN 0.144 nan 8.280 nan 0.000 0.523 22 F N 1.506 121.625 119.950 0.282 0.000 2.394 22 F HA 0.159 4.686 4.527 0.000 0.000 0.340 22 F C 0.181 176.147 175.800 0.277 0.000 1.105 22 F CA -0.861 57.327 58.000 0.313 0.000 1.124 22 F CB 0.619 39.770 39.000 0.251 0.000 1.145 22 F HN 0.296 nan 8.300 nan 0.000 0.505 23 L N 4.625 126.123 121.223 0.459 0.000 2.455 23 L HA 0.257 4.597 4.340 0.000 0.000 0.272 23 L C -0.065 176.896 176.870 0.151 0.000 1.174 23 L CA 0.355 55.337 54.840 0.237 0.000 0.869 23 L CB 0.087 42.103 42.059 -0.072 0.000 1.130 23 L HN 0.703 nan 8.230 nan 0.000 0.474 24 R N 5.217 125.784 120.500 0.111 0.000 2.628 24 R HA 0.639 4.979 4.340 0.000 0.000 0.288 24 R C -1.523 174.796 176.300 0.032 0.000 0.980 24 R CA -0.673 55.482 56.100 0.091 0.000 0.891 24 R CB 1.167 31.543 30.300 0.127 0.000 1.188 24 R HN 0.746 nan 8.270 nan 0.000 0.450 25 I N 6.173 126.755 120.570 0.019 0.000 2.420 25 I HA 0.245 4.415 4.170 0.000 0.000 0.282 25 I C -0.211 175.858 176.117 -0.080 0.000 1.019 25 I CA -0.627 60.657 61.300 -0.027 0.000 1.130 25 I CB 1.488 39.462 38.000 -0.044 0.000 1.262 25 I HN 0.441 nan 8.210 nan 0.000 0.454 26 L N 7.525 128.668 121.223 -0.133 0.000 2.436 26 L HA 0.215 4.555 4.340 0.000 0.000 0.265 26 L C -1.235 175.483 176.870 -0.253 0.000 1.168 26 L CA -1.361 53.300 54.840 -0.300 0.000 0.815 26 L CB 0.429 42.375 42.059 -0.189 0.000 1.109 26 L HN 0.295 nan 8.230 nan 0.000 0.462 27 P HA -0.217 nan 4.420 nan 0.000 0.217 27 P C 0.647 177.902 177.300 -0.076 0.000 1.151 27 P CA 1.362 64.367 63.100 -0.158 0.000 0.849 27 P CB 0.002 31.623 31.700 -0.132 0.000 0.787 28 D N -2.148 118.209 120.400 -0.072 0.000 2.363 28 D HA 0.040 4.680 4.640 0.000 0.000 0.226 28 D C 1.426 177.724 176.300 -0.003 0.000 1.020 28 D CA 0.839 54.822 54.000 -0.029 0.000 0.892 28 D CB -0.980 39.804 40.800 -0.026 0.000 0.900 28 D HN 0.278 nan 8.370 nan 0.000 0.531 29 G N -0.586 108.209 108.800 -0.008 0.000 2.175 29 G HA2 -0.267 3.693 3.960 0.000 0.000 0.244 29 G HA3 -0.267 3.693 3.960 0.000 0.000 0.244 29 G C 0.430 175.361 174.900 0.051 0.000 0.982 29 G CA 0.358 45.481 45.100 0.039 0.000 0.641 29 G HN 0.691 nan 8.290 nan 0.000 0.527 30 T N 0.262 114.826 114.554 0.016 0.000 2.918 30 T HA 0.520 4.870 4.350 0.000 0.000 0.302 30 T C 0.294 175.001 174.700 0.011 0.000 1.045 30 T CA 0.365 62.478 62.100 0.022 0.000 1.114 30 T CB 1.161 70.030 68.868 0.002 0.000 0.965 30 T HN 0.736 nan 8.240 nan 0.000 0.540 31 V N 6.101 126.029 119.914 0.024 0.000 2.495 31 V HA 0.613 4.733 4.120 0.000 0.000 0.298 31 V C -0.377 175.725 176.094 0.012 0.000 1.031 31 V CA -0.646 61.662 62.300 0.012 0.000 0.871 31 V CB 1.741 33.571 31.823 0.012 0.000 0.988 31 V HN 1.117 nan 8.190 nan 0.000 0.432 32 D N 2.872 123.282 120.400 0.017 0.000 2.970 32 D HA 0.584 5.225 4.640 0.000 0.000 0.344 32 D C -0.289 176.035 176.300 0.040 0.000 1.365 32 D CA -0.214 53.791 54.000 0.008 0.000 0.910 32 D CB 1.483 42.277 40.800 -0.011 0.000 1.445 32 D HN 0.727 nan 8.370 nan 0.000 0.532 33 G N -1.753 107.045 108.800 -0.003 0.000 2.533 33 G HA2 0.581 4.541 3.960 0.000 0.000 0.304 33 G HA3 0.581 4.541 3.960 0.000 0.000 0.304 33 G C -1.292 173.693 174.900 0.142 0.000 1.263 33 G CA -0.513 44.630 45.100 0.072 0.000 0.964 33 G HN 0.574 nan 8.290 nan 0.000 0.479 34 T N -0.813 113.932 114.554 0.318 0.000 2.923 34 T HA 0.396 4.746 4.350 0.000 0.000 0.311 34 T C 0.628 175.576 174.700 0.413 0.000 1.183 34 T CA -0.678 61.632 62.100 0.351 0.000 1.020 34 T CB 1.574 70.591 68.868 0.248 0.000 1.165 34 T HN 0.400 nan 8.240 nan 0.000 0.482 35 R N 1.266 121.948 120.500 0.302 0.000 2.297 35 R HA 0.103 4.443 4.340 0.000 0.000 0.197 35 R C -0.132 176.368 176.300 0.333 0.000 0.943 35 R CA -0.091 56.153 56.100 0.240 0.000 1.038 35 R CB 0.076 30.409 30.300 0.055 0.000 0.957 35 R HN 0.526 nan 8.270 nan 0.000 0.484 36 D N 1.594 122.150 120.400 0.260 0.000 2.359 36 D HA -0.011 4.630 4.640 0.000 0.000 0.250 36 D C 0.876 177.235 176.300 0.097 0.000 1.264 36 D CA 0.120 54.215 54.000 0.159 0.000 0.911 36 D CB 0.585 41.450 40.800 0.108 0.000 1.056 36 D HN -0.090 nan 8.370 nan 0.000 0.499 37 R N 1.985 122.497 120.500 0.020 0.000 2.285 37 R HA -0.085 4.256 4.340 0.000 0.000 0.213 37 R C 1.435 177.610 176.300 -0.209 0.000 1.068 37 R CA 1.044 56.980 56.100 -0.273 0.000 1.004 37 R CB 0.189 30.358 30.300 -0.218 0.000 0.873 37 R HN 0.453 nan 8.270 nan 0.000 0.467 38 S N -0.769 114.876 115.700 -0.092 0.000 2.575 38 S HA -0.015 4.455 4.470 0.000 0.000 0.215 38 S C 0.420 174.976 174.600 -0.073 0.000 0.966 38 S CA -0.443 57.709 58.200 -0.080 0.000 0.911 38 S CB 0.124 63.297 63.200 -0.045 0.000 0.780 38 S HN 0.157 nan 8.310 nan 0.000 0.514 39 D N 2.014 122.383 120.400 -0.051 0.000 2.531 39 D HA -0.023 4.617 4.640 0.000 0.000 0.239 39 D C 0.523 176.768 176.300 -0.093 0.000 1.144 39 D CA 0.268 54.252 54.000 -0.026 0.000 0.869 39 D CB 0.768 41.598 40.800 0.050 0.000 1.160 39 D HN 0.232 nan 8.370 nan 0.000 0.484 40 Q N 2.456 122.147 119.800 -0.182 0.000 2.482 40 Q HA -0.090 4.250 4.340 0.000 0.000 0.209 40 Q C 0.422 176.181 176.000 -0.402 0.000 0.961 40 Q CA 0.778 56.396 55.803 -0.309 0.000 0.945 40 Q CB -0.076 28.430 28.738 -0.387 0.000 1.012 40 Q HN 0.610 nan 8.270 nan 0.000 0.515 41 H N -0.640 118.420 119.070 -0.017 0.000 2.528 41 H HA 0.195 4.751 4.556 0.000 0.000 0.282 41 H C 1.512 176.833 175.328 -0.011 0.000 1.097 41 H CA -0.103 55.935 56.048 -0.017 0.000 1.121 41 H CB 0.254 30.012 29.762 -0.006 0.000 1.590 41 H HN 0.200 nan 8.280 nan 0.000 0.553 42 I N -2.409 118.191 120.570 0.049 0.000 4.057 42 I HA 0.194 4.364 4.170 0.000 0.000 0.334 42 I C -0.258 175.860 176.117 0.001 0.000 1.308 42 I CA -0.282 61.048 61.300 0.049 0.000 1.125 42 I CB 0.296 38.325 38.000 0.049 0.000 1.034 42 I HN -0.109 nan 8.210 nan 0.000 0.401 43 Q N 3.024 122.804 119.800 -0.033 0.000 2.281 43 Q HA 0.533 4.873 4.340 0.000 0.000 0.267 43 Q C -0.918 175.058 176.000 -0.040 0.000 1.053 43 Q CA 0.720 56.497 55.803 -0.043 0.000 0.905 43 Q CB 1.173 29.876 28.738 -0.059 0.000 1.195 43 Q HN 0.455 nan 8.270 nan 0.000 0.398 44 L N 2.113 123.315 121.223 -0.036 0.000 2.346 44 L HA 0.519 4.859 4.340 0.000 0.000 0.274 44 L C -0.392 176.455 176.870 -0.038 0.000 1.007 44 L CA -1.215 53.590 54.840 -0.058 0.000 0.818 44 L CB 1.911 43.918 42.059 -0.086 0.000 1.284 44 L HN 0.430 nan 8.230 nan 0.000 0.424 45 Q N 2.698 122.467 119.800 -0.052 0.000 2.357 45 Q HA 0.528 4.868 4.340 0.000 0.000 0.266 45 Q C -1.514 174.481 176.000 -0.008 0.000 1.021 45 Q CA -0.356 55.439 55.803 -0.014 0.000 0.784 45 Q CB 1.474 30.198 28.738 -0.023 0.000 1.243 45 Q HN 0.432 nan 8.270 nan 0.000 0.465 46 L N 2.422 123.657 121.223 0.020 0.000 2.379 46 L HA 0.722 5.062 4.340 0.000 0.000 0.269 46 L C -0.192 176.614 176.870 -0.107 0.000 1.084 46 L CA 0.215 55.017 54.840 -0.063 0.000 0.802 46 L CB 1.726 43.738 42.059 -0.079 0.000 1.175 46 L HN 0.872 nan 8.230 nan 0.000 0.448 47 S N 0.641 116.222 115.700 -0.199 0.000 2.556 47 S HA 0.929 5.399 4.470 0.000 0.000 0.271 47 S C -0.860 173.609 174.600 -0.218 0.000 1.135 47 S CA -0.749 57.383 58.200 -0.115 0.000 0.858 47 S CB 1.626 64.896 63.200 0.116 0.000 1.114 47 S HN 0.782 nan 8.310 nan 0.000 0.468 48 A N 0.724 123.473 122.820 -0.118 0.000 2.295 48 A HA 0.813 5.133 4.320 0.000 0.000 0.318 48 A C 0.562 178.168 177.584 0.036 0.000 1.134 48 A CA -0.385 51.612 52.037 -0.067 0.000 0.827 48 A CB 1.167 20.231 19.000 0.108 0.000 1.136 48 A HN 0.968 nan 8.150 nan 0.000 0.493 49 E N 0.757 120.938 120.200 -0.033 0.000 2.343 49 E HA 0.287 4.637 4.350 0.000 0.000 0.223 49 E C 0.491 177.107 176.600 0.027 0.000 0.977 49 E CA 0.852 57.256 56.400 0.007 0.000 1.027 49 E CB 0.155 29.782 29.700 -0.123 0.000 1.769 49 E HN 0.566 nan 8.360 nan 0.000 0.531 50 S N -0.253 115.452 115.700 0.010 0.000 2.730 50 S HA 0.448 4.918 4.470 0.000 0.000 0.284 50 S C -0.674 173.980 174.600 0.091 0.000 1.153 50 S CA -0.691 57.539 58.200 0.050 0.000 0.995 50 S CB 1.469 64.692 63.200 0.039 0.000 1.058 50 S HN 0.217 nan 8.310 nan 0.000 0.552 51 V N 1.870 121.866 119.914 0.137 0.000 2.617 51 V HA 0.304 4.424 4.120 0.000 0.000 0.304 51 V C 1.501 177.725 176.094 0.218 0.000 1.040 51 V CA 1.398 63.812 62.300 0.190 0.000 1.149 51 V CB -0.280 31.695 31.823 0.254 0.000 0.914 51 V HN 1.267 nan 8.190 nan 0.000 0.487 52 G N 3.637 112.507 108.800 0.117 0.000 2.179 52 G HA2 -0.221 3.739 3.960 0.000 0.000 0.260 52 G HA3 -0.221 3.739 3.960 0.000 0.000 0.260 52 G C -0.012 174.927 174.900 0.064 0.000 0.977 52 G CA 0.298 45.417 45.100 0.031 0.000 0.641 52 G HN 0.719 nan 8.290 nan 0.000 0.533 53 E N -0.255 119.974 120.200 0.048 0.000 2.183 53 E HA 0.617 4.967 4.350 0.000 0.000 0.271 53 E C 0.101 176.632 176.600 -0.116 0.000 0.919 53 E CA -0.459 55.919 56.400 -0.036 0.000 0.781 53 E CB 2.728 32.372 29.700 -0.093 0.000 1.140 53 E HN 0.791 nan 8.360 nan 0.000 0.402 54 V N -0.279 119.551 119.914 -0.140 0.000 3.130 54 V HA 0.577 4.697 4.120 0.000 0.000 0.310 54 V C -1.476 174.478 176.094 -0.233 0.000 1.158 54 V CA -0.906 61.261 62.300 -0.222 0.000 1.029 54 V CB 1.220 32.945 31.823 -0.163 0.000 1.057 54 V HN 0.548 nan 8.190 nan 0.000 0.436 55 Y N 1.335 121.624 120.300 -0.018 0.000 2.446 55 Y HA 0.769 5.319 4.550 0.000 0.000 0.338 55 Y C 0.060 175.984 175.900 0.041 0.000 1.055 55 Y CA -1.110 57.041 58.100 0.084 0.000 1.101 55 Y CB 2.080 40.599 38.460 0.098 0.000 1.221 55 Y HN 0.581 nan 8.280 nan 0.000 0.460 56 I N 3.584 124.291 120.570 0.228 0.000 2.420 56 I HA 0.318 4.488 4.170 0.000 0.000 0.282 56 I C -0.557 175.556 176.117 -0.007 0.000 1.019 56 I CA -0.664 60.625 61.300 -0.018 0.000 1.130 56 I CB 1.160 39.001 38.000 -0.265 0.000 1.262 56 I HN 0.402 nan 8.210 nan 0.000 0.454 57 K N 4.388 124.732 120.400 -0.094 0.000 2.221 57 K HA 0.398 4.718 4.320 0.000 0.000 0.258 57 K C -0.178 176.281 176.600 -0.235 0.000 0.944 57 K CA -0.434 55.664 56.287 -0.314 0.000 0.823 57 K CB 1.848 34.028 32.500 -0.535 0.000 1.113 57 K HN 0.512 nan 8.250 nan 0.000 0.431 58 S N 2.228 117.783 115.700 -0.242 0.000 2.465 58 S HA -0.008 4.463 4.470 0.000 0.000 0.280 58 S C 1.261 175.779 174.600 -0.136 0.000 1.232 58 S CA -0.086 58.032 58.200 -0.137 0.000 1.066 58 S CB 0.532 63.676 63.200 -0.093 0.000 0.929 58 S HN 0.737 nan 8.310 nan 0.000 0.494 59 T N 2.233 116.732 114.554 -0.093 0.000 2.904 59 T HA -0.062 4.288 4.350 0.000 0.000 0.267 59 T C 1.450 176.114 174.700 -0.061 0.000 1.059 59 T CA 1.153 63.205 62.100 -0.080 0.000 1.137 59 T CB -0.322 68.510 68.868 -0.060 0.000 0.879 59 T HN 0.639 nan 8.240 nan 0.000 0.467 60 E N 1.954 122.130 120.200 -0.040 0.000 2.046 60 E HA -0.074 4.276 4.350 0.000 0.000 0.190 60 E C 2.364 178.971 176.600 0.013 0.000 0.982 60 E CA 1.932 58.321 56.400 -0.017 0.000 0.800 60 E CB -0.517 29.172 29.700 -0.019 0.000 0.756 60 E HN 0.732 nan 8.360 nan 0.000 0.449 61 T N -4.180 110.389 114.554 0.024 0.000 3.037 61 T HA 0.289 4.639 4.350 0.000 0.000 0.251 61 T C 1.576 176.246 174.700 -0.050 0.000 1.079 61 T CA 0.668 62.772 62.100 0.007 0.000 1.067 61 T CB 0.291 69.168 68.868 0.015 0.000 0.948 61 T HN 0.341 nan 8.240 nan 0.000 0.496 62 G N 1.314 110.048 108.800 -0.110 0.000 2.179 62 G HA2 -0.257 3.703 3.960 0.000 0.000 0.260 62 G HA3 -0.257 3.703 3.960 0.000 0.000 0.260 62 G C -0.076 174.655 174.900 -0.282 0.000 0.977 62 G CA 0.264 45.251 45.100 -0.188 0.000 0.641 62 G HN 0.714 nan 8.290 nan 0.000 0.533 63 Q N -0.870 118.810 119.800 -0.201 0.000 2.368 63 Q HA 0.596 4.937 4.340 0.000 0.000 0.237 63 Q C -0.512 175.309 176.000 -0.298 0.000 0.987 63 Q CA -0.224 55.491 55.803 -0.146 0.000 0.896 63 Q CB 0.726 29.436 28.738 -0.048 0.000 1.241 63 Q HN 0.419 nan 8.270 nan 0.000 0.485 64 Y N 0.163 120.432 120.300 -0.052 0.000 2.446 64 Y HA 0.311 4.861 4.550 0.000 0.000 0.338 64 Y C -0.199 175.657 175.900 -0.074 0.000 1.055 64 Y CA -1.060 57.013 58.100 -0.046 0.000 1.101 64 Y CB 0.990 39.433 38.460 -0.028 0.000 1.221 64 Y HN 0.480 nan 8.280 nan 0.000 0.460 65 L N 2.825 124.106 121.223 0.095 0.000 2.416 65 L HA 0.615 4.956 4.340 0.000 0.000 0.272 65 L C -0.304 176.653 176.870 0.145 0.000 1.161 65 L CA 0.260 55.102 54.840 0.003 0.000 0.845 65 L CB -0.079 41.891 42.059 -0.147 0.000 1.119 65 L HN 0.734 nan 8.230 nan 0.000 0.464 66 A N 6.254 129.040 122.820 -0.055 0.000 2.572 66 A HA 0.704 5.024 4.320 0.000 0.000 0.295 66 A C -1.202 176.392 177.584 0.016 0.000 1.072 66 A CA -0.653 51.317 52.037 -0.111 0.000 0.691 66 A CB 1.382 19.968 19.000 -0.691 0.000 1.291 66 A HN 0.772 nan 8.150 nan 0.000 0.404 67 M N 2.514 122.258 119.600 0.240 0.000 2.190 67 M HA 0.442 4.922 4.480 0.000 0.000 0.312 67 M C -1.095 175.470 176.300 0.442 0.000 0.990 67 M CA -0.578 54.942 55.300 0.367 0.000 0.927 67 M CB 1.230 34.090 32.600 0.434 0.000 1.571 67 M HN 0.939 nan 8.290 nan 0.000 0.427 68 D N 2.168 122.848 120.400 0.466 0.000 2.433 68 D HA 0.188 4.828 4.640 0.000 0.000 0.255 68 D C 1.042 177.530 176.300 0.312 0.000 1.226 68 D CA -0.053 54.170 54.000 0.371 0.000 1.015 68 D CB 0.284 41.182 40.800 0.163 0.000 1.091 68 D HN 0.696 nan 8.370 nan 0.000 0.527 69 T N -3.938 110.784 114.554 0.280 0.000 3.025 69 T HA -0.132 4.218 4.350 0.000 0.000 0.270 69 T C 0.707 175.527 174.700 0.199 0.000 1.126 69 T CA 0.862 63.120 62.100 0.263 0.000 1.105 69 T CB -0.284 68.722 68.868 0.230 0.000 0.884 69 T HN 0.367 nan 8.240 nan 0.000 0.522 70 D N 0.860 121.303 120.400 0.071 0.000 2.349 70 D HA 0.235 4.875 4.640 0.000 0.000 0.214 70 D C 1.595 177.672 176.300 -0.373 0.000 1.063 70 D CA 0.679 54.644 54.000 -0.057 0.000 0.847 70 D CB 0.263 41.034 40.800 -0.048 0.000 0.933 70 D HN 0.609 nan 8.370 nan 0.000 0.513 71 G N 1.026 109.573 108.800 -0.421 0.000 2.143 71 G HA2 -0.224 3.736 3.960 0.000 0.000 0.249 71 G HA3 -0.224 3.736 3.960 0.000 0.000 0.249 71 G C 0.170 174.908 174.900 -0.270 0.000 0.981 71 G CA -0.270 44.403 45.100 -0.712 0.000 0.665 71 G HN 0.207 nan 8.290 nan 0.000 0.528 72 L N 0.665 121.837 121.223 -0.084 0.000 2.312 72 L HA 0.555 4.896 4.340 0.000 0.000 0.281 72 L C 1.171 178.140 176.870 0.166 0.000 1.070 72 L CA -0.521 54.325 54.840 0.010 0.000 0.805 72 L CB 1.203 43.265 42.059 0.004 0.000 1.174 72 L HN 0.092 nan 8.230 nan 0.000 0.434 73 L N 4.388 125.696 121.223 0.143 0.000 2.395 73 L HA 0.345 4.686 4.340 0.000 0.000 0.269 73 L C -0.569 176.454 176.870 0.255 0.000 1.133 73 L CA -0.360 54.584 54.840 0.174 0.000 0.812 73 L CB 0.687 42.790 42.059 0.074 0.000 1.125 73 L HN 0.561 nan 8.230 nan 0.000 0.452 74 Y N -0.216 120.124 120.300 0.067 0.000 2.677 74 Y HA 0.663 5.213 4.550 0.000 0.000 0.334 74 Y C -0.324 175.614 175.900 0.062 0.000 1.196 74 Y CA -1.552 56.577 58.100 0.048 0.000 1.059 74 Y CB 0.964 39.451 38.460 0.045 0.000 1.315 74 Y HN 0.477 nan 8.280 nan 0.000 0.455 75 G N 1.250 110.090 108.800 0.067 0.000 2.333 75 G HA2 0.431 4.391 3.960 0.000 0.000 0.290 75 G HA3 0.431 4.391 3.960 0.000 0.000 0.290 75 G C -0.867 174.064 174.900 0.053 0.000 1.150 75 G CA -0.334 44.758 45.100 -0.014 0.000 0.895 75 G HN 0.740 nan 8.290 nan 0.000 0.444 76 S N 1.494 117.169 115.700 -0.041 0.000 2.541 76 S HA 0.222 4.692 4.470 0.000 0.000 0.283 76 S C 1.206 175.899 174.600 0.156 0.000 1.196 76 S CA -0.685 57.572 58.200 0.095 0.000 1.062 76 S CB 1.344 64.550 63.200 0.009 0.000 1.009 76 S HN 0.538 nan 8.310 nan 0.000 0.502 77 Q N 1.776 121.667 119.800 0.152 0.000 2.297 77 Q HA 0.036 4.376 4.340 0.000 0.000 0.204 77 Q C 0.885 176.978 176.000 0.155 0.000 0.962 77 Q CA 0.870 56.750 55.803 0.130 0.000 0.879 77 Q CB -0.341 28.452 28.738 0.092 0.000 0.947 77 Q HN 0.876 nan 8.270 nan 0.000 0.462 78 T N -1.979 112.643 114.554 0.112 0.000 2.906 78 T HA 0.449 4.799 4.350 0.000 0.000 0.295 78 T C -2.802 171.757 174.700 -0.235 0.000 1.061 78 T CA -2.187 59.901 62.100 -0.020 0.000 1.000 78 T CB 2.935 71.777 68.868 -0.042 0.000 1.103 78 T HN -0.172 nan 8.240 nan 0.000 0.486 79 P HA 0.214 nan 4.420 nan 0.000 0.225 79 P C -0.772 176.282 177.300 -0.410 0.000 1.830 79 P CA -0.349 62.151 63.100 -0.999 0.000 1.051 79 P CB -0.642 29.940 31.700 -1.864 0.000 1.929 80 N N 0.164 118.765 118.700 -0.165 0.000 2.495 80 N HA 0.029 4.769 4.740 0.000 0.000 0.294 80 N C 1.288 176.798 175.510 0.001 0.000 1.276 80 N CA -0.746 52.271 53.050 -0.055 0.000 0.973 80 N CB 0.042 38.513 38.487 -0.027 0.000 1.143 80 N HN 0.098 nan 8.380 nan 0.000 0.589 81 E N -1.169 119.019 120.200 -0.020 0.000 2.267 81 E HA -0.245 4.105 4.350 0.000 0.000 0.197 81 E C 0.584 177.118 176.600 -0.109 0.000 0.998 81 E CA 1.326 57.688 56.400 -0.062 0.000 0.830 81 E CB -0.434 29.224 29.700 -0.070 0.000 0.751 81 E HN 0.685 nan 8.360 nan 0.000 0.491 82 E N -0.211 119.956 120.200 -0.056 0.000 2.502 82 E HA 0.004 4.354 4.350 0.000 0.000 0.194 82 E C 0.995 177.488 176.600 -0.178 0.000 1.062 82 E CA 0.363 56.727 56.400 -0.059 0.000 0.867 82 E CB 0.235 30.004 29.700 0.115 0.000 0.888 82 E HN 0.397 nan 8.360 nan 0.000 0.510 83 C N 0.609 119.824 119.300 -0.142 0.000 2.906 83 C HA 0.271 4.732 4.460 0.000 0.000 0.274 83 C C 0.948 175.818 174.990 -0.200 0.000 1.257 83 C CA -0.549 58.440 59.018 -0.050 0.000 1.695 83 C CB -0.534 27.294 27.740 0.145 0.000 1.958 83 C HN 0.261 nan 8.230 nan 0.000 0.619 84 L N 1.799 122.748 121.223 -0.457 0.000 2.281 84 L HA 0.442 4.782 4.340 0.000 0.000 0.285 84 L C -0.806 175.664 176.870 -0.667 0.000 1.074 84 L CA 0.219 54.736 54.840 -0.539 0.000 0.817 84 L CB 0.488 42.287 42.059 -0.434 0.000 1.168 84 L HN 0.177 nan 8.230 nan 0.000 0.434 85 F N 3.301 123.175 119.950 -0.127 0.000 2.561 85 F HA 0.468 4.996 4.527 0.000 0.000 0.321 85 F C -0.047 175.756 175.800 0.006 0.000 1.065 85 F CA -0.779 57.214 58.000 -0.012 0.000 0.934 85 F CB 1.552 40.601 39.000 0.081 0.000 1.215 85 F HN 0.139 nan 8.300 nan 0.000 0.471 86 L N 2.138 123.476 121.223 0.191 0.000 2.261 86 L HA 0.311 4.652 4.340 0.000 0.000 0.289 86 L C 0.046 176.972 176.870 0.093 0.000 1.059 86 L CA -0.260 54.643 54.840 0.106 0.000 0.816 86 L CB 0.764 42.863 42.059 0.066 0.000 1.191 86 L HN 0.654 nan 8.230 nan 0.000 0.431 87 E N 5.215 125.447 120.200 0.054 0.000 2.152 87 E HA 0.283 4.634 4.350 0.000 0.000 0.285 87 E C -0.789 175.731 176.600 -0.133 0.000 1.043 87 E CA -0.661 55.662 56.400 -0.127 0.000 0.839 87 E CB 0.675 30.405 29.700 0.050 0.000 1.069 87 E HN 0.434 nan 8.360 nan 0.000 0.399 88 R N 3.192 123.594 120.500 -0.163 0.000 2.795 88 R HA 0.374 4.714 4.340 0.000 0.000 0.275 88 R C -0.694 175.584 176.300 -0.037 0.000 0.981 88 R CA -1.157 54.901 56.100 -0.071 0.000 0.917 88 R CB 1.115 31.438 30.300 0.038 0.000 1.202 88 R HN 0.531 nan 8.270 nan 0.000 0.469 89 L N 1.247 122.463 121.223 -0.012 0.000 2.417 89 L HA 0.302 4.642 4.340 0.000 0.000 0.268 89 L C -0.282 176.647 176.870 0.097 0.000 1.158 89 L CA 0.407 55.264 54.840 0.028 0.000 0.819 89 L CB 0.551 42.617 42.059 0.012 0.000 1.112 89 L HN 0.575 nan 8.230 nan 0.000 0.458 90 E N 2.319 122.608 120.200 0.148 0.000 2.331 90 E HA 0.312 4.662 4.350 0.000 0.000 0.275 90 E C -0.789 175.958 176.600 0.246 0.000 0.895 90 E CA -0.311 56.208 56.400 0.198 0.000 0.753 90 E CB 1.180 31.011 29.700 0.218 0.000 1.216 90 E HN 0.596 nan 8.360 nan 0.000 0.434 91 E N 2.648 122.967 120.200 0.197 0.000 2.440 91 E HA -0.328 4.022 4.350 0.000 0.000 0.246 91 E C -0.701 176.001 176.600 0.171 0.000 1.165 91 E CA 0.811 57.330 56.400 0.198 0.000 0.726 91 E CB -1.548 28.329 29.700 0.295 0.000 1.271 91 E HN 0.780 nan 8.360 nan 0.000 0.397 92 N N -1.951 116.824 118.700 0.126 0.000 2.693 92 N HA -0.287 4.453 4.740 0.000 0.000 0.249 92 N C 0.285 175.866 175.510 0.119 0.000 1.119 92 N CA 1.666 54.770 53.050 0.091 0.000 0.717 92 N CB -0.801 37.722 38.487 0.061 0.000 1.071 92 N HN 0.680 nan 8.380 nan 0.000 0.555 93 H N -2.879 116.175 119.070 -0.027 0.000 1.801 93 H HA 0.212 4.769 4.556 0.000 0.000 0.144 93 H C -0.312 174.927 175.328 -0.148 0.000 1.031 93 H CA 0.106 56.056 56.048 -0.164 0.000 0.932 93 H CB 0.163 29.693 29.762 -0.386 0.000 0.732 93 H HN 0.139 nan 8.280 nan 0.000 0.326 94 Y N 1.107 121.408 120.300 0.003 0.000 2.289 94 Y HA 0.362 4.913 4.550 0.000 0.000 0.332 94 Y C 0.254 176.154 175.900 0.000 0.000 1.324 94 Y CA -0.365 57.717 58.100 -0.029 0.000 1.478 94 Y CB 0.348 38.849 38.460 0.070 0.000 1.378 94 Y HN 0.218 nan 8.280 nan 0.000 0.558 95 N N -0.372 118.478 118.700 0.250 0.000 2.362 95 N HA 0.446 5.186 4.740 0.000 0.000 0.298 95 N C -1.028 174.541 175.510 0.099 0.000 1.048 95 N CA -0.679 52.419 53.050 0.079 0.000 0.858 95 N CB 1.609 40.127 38.487 0.051 0.000 1.218 95 N HN 0.630 nan 8.380 nan 0.000 0.488 96 T N -1.510 112.994 114.554 -0.082 0.000 2.924 96 T HA 0.621 4.971 4.350 0.000 0.000 0.291 96 T C -1.174 173.342 174.700 -0.307 0.000 1.045 96 T CA -0.596 61.552 62.100 0.080 0.000 1.015 96 T CB 0.984 70.027 68.868 0.291 0.000 1.103 96 T HN 0.271 nan 8.240 nan 0.000 0.496 97 Y N 0.540 121.001 120.300 0.269 0.000 2.349 97 Y HA 0.551 5.101 4.550 0.000 0.000 0.324 97 Y C -0.241 175.773 175.900 0.191 0.000 1.005 97 Y CA -1.156 57.022 58.100 0.130 0.000 1.240 97 Y CB 1.121 39.490 38.460 -0.152 0.000 1.117 97 Y HN 0.587 nan 8.280 nan 0.000 0.463 98 I N 2.081 122.775 120.570 0.206 0.000 2.392 98 I HA 0.237 4.407 4.170 0.000 0.000 0.295 98 I C 0.431 176.671 176.117 0.204 0.000 0.985 98 I CA -0.812 60.489 61.300 0.000 0.000 1.221 98 I CB 1.651 39.489 38.000 -0.270 0.000 1.366 98 I HN 0.512 nan 8.210 nan 0.000 0.467 99 S N 5.719 121.551 115.700 0.219 0.000 2.546 99 S HA -0.023 4.447 4.470 0.000 0.000 0.290 99 S C 1.181 175.719 174.600 -0.103 0.000 1.262 99 S CA -0.058 58.170 58.200 0.047 0.000 1.083 99 S CB 0.392 63.736 63.200 0.241 0.000 0.859 99 S HN 0.758 nan 8.310 nan 0.000 0.495 100 K N 4.540 124.799 120.400 -0.234 0.000 2.026 100 K HA -0.122 4.198 4.320 0.000 0.000 0.208 100 K C 2.132 178.599 176.600 -0.220 0.000 1.048 100 K CA 1.503 57.676 56.287 -0.191 0.000 0.929 100 K CB -0.255 32.119 32.500 -0.210 0.000 0.713 100 K HN 0.742 nan 8.250 nan 0.000 0.439 101 K N -0.340 119.881 120.400 -0.300 0.000 2.103 101 K HA -0.165 4.155 4.320 0.000 0.000 0.207 101 K C 0.732 176.981 176.600 -0.586 0.000 1.048 101 K CA 1.396 57.426 56.287 -0.428 0.000 0.930 101 K CB 0.013 32.214 32.500 -0.500 0.000 0.716 101 K HN 0.364 nan 8.250 nan 0.000 0.444 102 H N -0.909 118.055 119.070 -0.177 0.000 2.469 102 H HA 0.242 4.798 4.556 0.000 0.000 0.286 102 H C 1.093 176.234 175.328 -0.311 0.000 1.106 102 H CA 0.378 56.227 56.048 -0.330 0.000 1.055 102 H CB 0.777 30.265 29.762 -0.456 0.000 1.618 102 H HN 0.271 nan 8.280 nan 0.000 0.559 103 A N 1.545 124.271 122.820 -0.156 0.000 1.940 103 A HA -0.205 4.116 4.320 0.000 0.000 0.219 103 A C 2.339 179.847 177.584 -0.127 0.000 1.176 103 A CA 1.740 53.699 52.037 -0.131 0.000 0.631 103 A CB -0.082 18.860 19.000 -0.097 0.000 0.814 103 A HN 0.470 nan 8.150 nan 0.000 0.446 104 E N 0.773 120.891 120.200 -0.138 0.000 2.268 104 E HA -0.185 4.165 4.350 0.000 0.000 0.195 104 E C 1.242 177.761 176.600 -0.135 0.000 0.995 104 E CA 1.434 57.770 56.400 -0.107 0.000 0.836 104 E CB -0.343 29.295 29.700 -0.103 0.000 0.763 104 E HN 0.682 nan 8.360 nan 0.000 0.491 105 K N 0.260 120.498 120.400 -0.270 0.000 2.393 105 K HA 0.063 4.383 4.320 0.000 0.000 0.193 105 K C -0.173 176.339 176.600 -0.146 0.000 1.026 105 K CA 0.233 56.302 56.287 -0.363 0.000 1.064 105 K CB 0.018 31.895 32.500 -1.038 0.000 0.833 105 K HN -0.025 nan 8.250 nan 0.000 0.521 106 N N 0.373 119.013 118.700 -0.100 0.000 2.738 106 N HA -0.146 4.594 4.740 0.000 0.000 0.249 106 N C -1.657 173.936 175.510 0.137 0.000 1.047 106 N CA 0.688 53.708 53.050 -0.050 0.000 0.707 106 N CB -1.226 37.371 38.487 0.183 0.000 0.937 106 N HN 0.248 nan 8.380 nan 0.000 0.545 107 W N 0.622 121.830 121.300 -0.153 0.000 2.331 107 W HA 0.507 5.167 4.660 0.000 0.000 0.306 107 W C 0.337 176.790 176.519 -0.110 0.000 1.162 107 W CA -0.553 56.786 57.345 -0.010 0.000 1.232 107 W CB -0.188 29.299 29.460 0.045 0.000 1.235 107 W HN -0.014 nan 8.180 nan 0.000 0.479 108 F N 1.346 121.441 119.950 0.243 0.000 2.523 108 F HA 0.484 5.011 4.527 0.000 0.000 0.329 108 F C 0.304 176.217 175.800 0.190 0.000 1.061 108 F CA -1.419 56.695 58.000 0.190 0.000 0.967 108 F CB 0.703 39.752 39.000 0.083 0.000 1.218 108 F HN -0.272 nan 8.300 nan 0.000 0.480 109 V N 1.774 121.938 119.914 0.417 0.000 2.488 109 V HA 0.678 4.798 4.120 0.000 0.000 0.277 109 V C 0.344 176.737 176.094 0.498 0.000 1.046 109 V CA 0.031 62.493 62.300 0.270 0.000 0.986 109 V CB 0.463 32.250 31.823 -0.060 0.000 0.989 109 V HN 0.906 nan 8.190 nan 0.000 0.475 110 G N 4.455 113.474 108.800 0.364 0.000 2.677 110 G HA2 0.688 4.649 3.960 0.000 0.000 0.291 110 G HA3 0.688 4.649 3.960 0.000 0.000 0.291 110 G C -1.807 173.166 174.900 0.121 0.000 1.435 110 G CA -0.725 44.532 45.100 0.261 0.000 0.826 110 G HN 0.557 nan 8.290 nan 0.000 0.491 111 L N 0.446 121.625 121.223 -0.074 0.000 2.370 111 L HA 0.523 4.863 4.340 0.000 0.000 0.266 111 L C 0.349 177.110 176.870 -0.181 0.000 1.002 111 L CA -1.015 53.757 54.840 -0.113 0.000 0.818 111 L CB 2.528 44.506 42.059 -0.134 0.000 1.325 111 L HN 0.440 nan 8.230 nan 0.000 0.418 112 K N 0.860 121.166 120.400 -0.157 0.000 2.140 112 K HA 0.201 4.521 4.320 0.000 0.000 0.237 112 K C 0.559 177.073 176.600 -0.143 0.000 1.045 112 K CA -0.434 55.767 56.287 -0.143 0.000 0.896 112 K CB 0.764 33.195 32.500 -0.115 0.000 1.122 112 K HN 0.416 nan 8.250 nan 0.000 0.503 113 K N 0.840 121.184 120.400 -0.094 0.000 2.365 113 K HA -0.114 4.206 4.320 0.000 0.000 0.199 113 K C 1.167 177.789 176.600 0.037 0.000 1.045 113 K CA 1.268 57.538 56.287 -0.028 0.000 0.962 113 K CB -0.101 32.377 32.500 -0.036 0.000 0.759 113 K HN 0.469 nan 8.250 nan 0.000 0.469 114 N N -0.676 117.987 118.700 -0.062 0.000 2.336 114 N HA 0.032 4.772 4.740 0.000 0.000 0.189 114 N C 0.979 176.321 175.510 -0.279 0.000 1.113 114 N CA 0.782 53.792 53.050 -0.068 0.000 0.858 114 N CB 0.716 39.167 38.487 -0.059 0.000 0.970 114 N HN 0.162 nan 8.380 nan 0.000 0.471 115 G N -0.502 107.926 108.800 -0.621 0.000 2.213 115 G HA2 -0.287 3.673 3.960 0.000 0.000 0.236 115 G HA3 -0.287 3.673 3.960 0.000 0.000 0.236 115 G C 0.083 174.748 174.900 -0.392 0.000 0.991 115 G CA 0.250 44.753 45.100 -0.995 0.000 0.629 115 G HN 0.836 nan 8.290 nan 0.000 0.517 116 S N 0.314 115.875 115.700 -0.233 0.000 2.584 116 S HA 0.535 5.006 4.470 0.000 0.000 0.273 116 S C 1.067 175.608 174.600 -0.100 0.000 1.311 116 S CA -0.117 58.007 58.200 -0.127 0.000 1.034 116 S CB 1.100 64.246 63.200 -0.090 0.000 0.939 116 S HN 1.690 nan 8.310 nan 0.000 0.513 117 C N 2.370 121.638 119.300 -0.052 0.000 2.652 117 C HA 0.532 4.992 4.460 0.000 0.000 0.412 117 C C 0.437 175.406 174.990 -0.034 0.000 1.294 117 C CA -1.082 57.925 59.018 -0.019 0.000 2.127 117 C CB -0.937 26.810 27.740 0.013 0.000 2.691 117 C HN 0.921 nan 8.230 nan 0.000 0.615 118 K N 1.219 121.604 120.400 -0.026 0.000 2.098 118 K HA 0.418 4.738 4.320 0.000 0.000 0.257 118 K C 0.191 176.753 176.600 -0.063 0.000 0.999 118 K CA -0.315 55.942 56.287 -0.051 0.000 0.924 118 K CB 0.725 33.191 32.500 -0.057 0.000 1.028 118 K HN 0.690 nan 8.250 nan 0.000 0.466 119 R N 0.228 120.662 120.500 -0.110 0.000 2.404 119 R HA 0.103 4.443 4.340 0.000 0.000 0.291 119 R C 1.361 177.478 176.300 -0.304 0.000 1.025 119 R CA -0.229 55.751 56.100 -0.201 0.000 0.991 119 R CB 1.090 31.264 30.300 -0.210 0.000 1.053 119 R HN 0.925 nan 8.270 nan 0.000 0.479 120 G N 3.626 112.107 108.800 -0.533 0.000 2.574 120 G HA2 -0.244 3.716 3.960 0.000 0.000 0.220 120 G HA3 -0.244 3.716 3.960 0.000 0.000 0.220 120 G C -0.995 173.439 174.900 -0.776 0.000 1.173 120 G CA 0.734 45.361 45.100 -0.789 0.000 0.772 120 G HN 0.487 nan 8.290 nan 0.000 0.585 121 P HA -0.048 nan 4.420 nan 0.000 0.221 121 P C 1.648 178.940 177.300 -0.014 0.000 1.145 121 P CA 0.817 63.805 63.100 -0.187 0.000 0.795 121 P CB 0.151 31.762 31.700 -0.147 0.000 0.775 122 R N -1.051 119.406 120.500 -0.071 0.000 2.362 122 R HA 0.174 4.514 4.340 0.000 0.000 0.227 122 R C 0.859 177.177 176.300 0.030 0.000 0.905 122 R CA 0.448 56.552 56.100 0.006 0.000 1.067 122 R CB -0.601 29.676 30.300 -0.039 0.000 1.078 122 R HN 0.289 nan 8.270 nan 0.000 0.516 123 T N -0.723 113.864 114.554 0.055 0.000 2.952 123 T HA 0.595 4.945 4.350 0.000 0.000 0.286 123 T C -0.334 174.475 174.700 0.182 0.000 1.024 123 T CA -0.608 61.506 62.100 0.024 0.000 1.029 123 T CB 1.773 70.726 68.868 0.141 0.000 1.094 123 T HN 0.486 nan 8.240 nan 0.000 0.515 124 H N -2.338 116.713 119.070 -0.031 0.000 2.984 124 H HA 0.395 4.951 4.556 0.000 0.000 0.298 124 H C -1.903 173.238 175.328 -0.311 0.000 1.378 124 H CA -1.221 54.830 56.048 0.005 0.000 1.241 124 H CB -0.510 29.313 29.762 0.102 0.000 1.894 124 H HN 0.568 nan 8.280 nan 0.000 0.511 125 Y N 1.012 121.350 120.300 0.063 0.000 2.788 125 Y HA 0.271 4.821 4.550 0.000 0.000 0.341 125 Y C 2.022 177.932 175.900 0.016 0.000 1.258 125 Y CA 2.586 60.645 58.100 -0.068 0.000 1.503 125 Y CB 0.402 38.944 38.460 0.138 0.000 1.325 125 Y HN 1.204 nan 8.280 nan 0.000 0.614 126 G N 1.192 110.050 108.800 0.095 0.000 2.234 126 G HA2 -0.234 3.726 3.960 0.000 0.000 0.235 126 G HA3 -0.234 3.726 3.960 0.000 0.000 0.235 126 G C 0.165 175.010 174.900 -0.092 0.000 0.997 126 G CA -0.089 45.039 45.100 0.047 0.000 0.623 126 G HN 0.555 nan 8.290 nan 0.000 0.514 127 Q N 0.070 119.705 119.800 -0.276 0.000 2.368 127 Q HA 0.482 4.822 4.340 0.000 0.000 0.237 127 Q C 1.002 176.813 176.000 -0.314 0.000 0.987 127 Q CA -0.414 55.185 55.803 -0.340 0.000 0.896 127 Q CB 0.760 29.188 28.738 -0.516 0.000 1.241 127 Q HN 0.071 nan 8.270 nan 0.000 0.485 128 K N 0.677 120.905 120.400 -0.287 0.000 2.262 128 K HA 0.021 4.341 4.320 0.000 0.000 0.200 128 K C 1.701 178.066 176.600 -0.392 0.000 1.049 128 K CA 0.796 56.887 56.287 -0.327 0.000 0.979 128 K CB -0.078 32.268 32.500 -0.257 0.000 0.773 128 K HN 0.667 nan 8.250 nan 0.000 0.474 129 A N 2.041 124.653 122.820 -0.348 0.000 2.024 129 A HA -0.121 4.199 4.320 0.000 0.000 0.220 129 A C 1.995 179.340 177.584 -0.399 0.000 1.164 129 A CA 1.249 53.073 52.037 -0.355 0.000 0.643 129 A CB -0.713 18.133 19.000 -0.258 0.000 0.806 129 A HN 0.451 nan 8.150 nan 0.000 0.451 130 I N -3.261 117.087 120.570 -0.370 0.000 3.793 130 I HA 0.294 4.465 4.170 0.000 0.000 0.315 130 I C -0.200 175.766 176.117 -0.252 0.000 1.275 130 I CA -0.157 60.999 61.300 -0.240 0.000 1.214 130 I CB -0.077 37.693 38.000 -0.383 0.000 1.018 130 I HN -0.011 nan 8.210 nan 0.000 0.439 131 L N 1.886 122.817 121.223 -0.486 0.000 2.281 131 L HA 0.331 4.672 4.340 0.000 0.000 0.285 131 L C -1.125 175.435 176.870 -0.517 0.000 1.074 131 L CA -0.144 54.418 54.840 -0.464 0.000 0.817 131 L CB 0.304 41.873 42.059 -0.815 0.000 1.168 131 L HN 0.200 nan 8.230 nan 0.000 0.434 132 W N 4.481 125.821 121.300 0.066 0.000 2.706 132 W HA 0.633 5.293 4.660 0.000 0.000 0.346 132 W C -0.827 175.859 176.519 0.278 0.000 1.071 132 W CA -0.659 56.790 57.345 0.173 0.000 1.206 132 W CB 1.734 31.354 29.460 0.266 0.000 1.413 132 W HN 0.133 nan 8.180 nan 0.000 0.542 133 L N 5.401 126.956 121.223 0.554 0.000 2.439 133 L HA 0.594 4.934 4.340 0.000 0.000 0.270 133 L C -2.503 174.592 176.870 0.375 0.000 0.972 133 L CA -2.572 52.501 54.840 0.390 0.000 0.836 133 L CB 1.571 43.852 42.059 0.371 0.000 1.255 133 L HN 0.074 nan 8.230 nan 0.000 0.404 134 P HA 0.328 nan 4.420 nan 0.000 0.275 134 P C -1.296 176.118 177.300 0.188 0.000 1.227 134 P CA -0.133 63.107 63.100 0.234 0.000 0.781 134 P CB 1.289 33.097 31.700 0.180 0.000 0.906 135 L N 3.288 124.627 121.223 0.194 0.000 2.424 135 L HA 0.510 4.850 4.340 0.000 0.000 0.258 135 L C -2.379 174.547 176.870 0.094 0.000 0.995 135 L CA -2.688 52.238 54.840 0.144 0.000 0.821 135 L CB 2.833 45.009 42.059 0.195 0.000 1.383 135 L HN 0.203 nan 8.230 nan 0.000 0.410 136 P HA 0.097 nan 4.420 nan 0.000 0.272 136 P C -0.235 177.059 177.300 -0.010 0.000 1.223 136 P CA -0.222 62.890 63.100 0.019 0.000 0.784 136 P CB 1.151 32.856 31.700 0.009 0.000 0.923 137 V N 0.000 119.899 119.914 -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 31.793 31.823 -0.050 0.000 1.184 137 V HN 0.000 nan 8.190 nan 0.000 0.556