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_D 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 0.000 175.823 175.800 0.038 0.000 0.967 1 F CA 0.000 58.023 58.000 0.039 0.000 1.383 1 F CB 0.000 39.017 39.000 0.028 0.000 1.145 2 N N 3.272 121.979 118.700 0.013 0.000 2.411 2 N HA 0.421 5.162 4.740 0.001 0.000 0.259 2 N C -0.482 174.950 175.510 -0.130 0.000 1.103 2 N CA 0.143 53.172 53.050 -0.034 0.000 0.954 2 N CB 1.483 39.980 38.487 0.018 0.000 1.085 2 N HN 0.300 nan 8.380 nan 0.000 0.485 3 L N 3.669 124.784 121.223 -0.181 0.000 2.334 3 L HA 0.549 4.889 4.340 0.001 0.000 0.275 3 L C -1.917 174.886 176.870 -0.111 0.000 1.036 3 L CA -1.829 52.891 54.840 -0.201 0.000 0.807 3 L CB 1.295 43.188 42.059 -0.277 0.000 1.231 3 L HN 0.244 nan 8.230 nan 0.000 0.438 4 P HA 0.379 nan 4.420 nan 0.000 0.279 4 P C -2.626 174.624 177.300 -0.082 0.000 1.252 4 P CA -1.489 61.564 63.100 -0.078 0.000 0.811 4 P CB -0.091 31.568 31.700 -0.068 0.000 1.035 5 P HA 0.504 nan 4.420 nan 0.000 0.276 5 P C 0.121 177.365 177.300 -0.092 0.000 1.252 5 P CA 0.284 63.339 63.100 -0.075 0.000 0.802 5 P CB 0.312 31.978 31.700 -0.058 0.000 1.035 6 G N 0.488 109.223 108.800 -0.108 0.000 2.371 6 G HA2 0.267 4.227 3.960 0.001 0.000 0.663 6 G HA3 0.267 4.227 3.960 0.001 0.000 0.663 6 G C -1.520 173.235 174.900 -0.240 0.000 1.311 6 G CA -0.370 44.649 45.100 -0.135 0.000 0.985 6 G HN 1.013 nan 8.290 nan 0.000 0.566 7 N N -2.851 115.684 118.700 -0.276 0.000 2.853 7 N HA 0.656 5.396 4.740 0.001 0.000 0.258 7 N C -0.312 174.968 175.510 -0.384 0.000 1.444 7 N CA -0.956 51.853 53.050 -0.402 0.000 0.837 7 N CB 0.677 39.060 38.487 -0.174 0.000 1.489 7 N HN 0.482 nan 8.380 nan 0.000 0.529 8 Y N -0.348 119.984 120.300 0.053 0.000 2.458 8 Y HA 0.389 4.939 4.550 0.000 0.000 0.256 8 Y C 1.455 177.387 175.900 0.053 0.000 1.159 8 Y CA -0.543 57.594 58.100 0.062 0.000 1.261 8 Y CB 0.074 38.580 38.460 0.076 0.000 1.119 8 Y HN 0.377 nan 8.280 nan 0.000 0.524 9 K N 1.425 121.901 120.400 0.127 0.000 2.034 9 K HA -0.169 4.152 4.320 0.001 0.000 0.214 9 K C 0.335 176.985 176.600 0.083 0.000 1.051 9 K CA 1.434 57.776 56.287 0.092 0.000 0.931 9 K CB -0.211 32.319 32.500 0.050 0.000 0.715 9 K HN 0.316 nan 8.250 nan 0.000 0.446 10 K N 0.709 121.153 120.400 0.073 0.000 2.208 10 K HA 0.303 4.623 4.320 0.001 0.000 0.247 10 K C -2.554 174.091 176.600 0.075 0.000 0.953 10 K CA -2.301 54.021 56.287 0.057 0.000 0.837 10 K CB 1.479 33.998 32.500 0.032 0.000 1.131 10 K HN -0.148 nan 8.250 nan 0.000 0.431 11 P HA 0.009 nan 4.420 nan 0.000 0.271 11 P C -1.171 176.165 177.300 0.060 0.000 1.233 11 P CA -0.106 63.027 63.100 0.056 0.000 0.789 11 P CB 0.469 32.167 31.700 -0.002 0.000 0.951 12 K N 0.088 120.544 120.400 0.093 0.000 2.499 12 K HA 0.630 4.950 4.320 0.001 0.000 0.277 12 K C -0.977 175.706 176.600 0.139 0.000 1.025 12 K CA -1.048 55.303 56.287 0.106 0.000 0.900 12 K CB 0.989 33.575 32.500 0.144 0.000 1.494 12 K HN 0.178 nan 8.250 nan 0.000 0.442 13 L N 1.014 122.329 121.223 0.154 0.000 2.344 13 L HA 0.507 4.847 4.340 0.001 0.000 0.272 13 L C -0.437 176.666 176.870 0.389 0.000 1.035 13 L CA -1.177 53.806 54.840 0.238 0.000 0.807 13 L CB 0.975 43.111 42.059 0.129 0.000 1.237 13 L HN 0.373 nan 8.230 nan 0.000 0.442 14 L N 2.567 124.086 121.223 0.494 0.000 2.337 14 L HA 0.340 4.680 4.340 0.001 0.000 0.269 14 L C -1.033 176.246 176.870 0.681 0.000 1.018 14 L CA -0.465 54.649 54.840 0.457 0.000 0.876 14 L CB 0.803 42.905 42.059 0.071 0.000 1.236 14 L HN 0.453 nan 8.230 nan 0.000 0.436 15 Y N 3.213 123.818 120.300 0.509 0.000 2.327 15 Y HA 0.265 4.816 4.550 0.002 0.000 0.336 15 Y C -0.062 175.915 175.900 0.128 0.000 1.035 15 Y CA -0.418 57.847 58.100 0.276 0.000 1.165 15 Y CB 1.150 39.703 38.460 0.154 0.000 1.181 15 Y HN 0.552 nan 8.280 nan 0.000 0.494 16 C N 7.044 125.940 119.300 -0.674 0.000 2.265 16 C HA 0.271 4.732 4.460 0.001 0.000 0.332 16 C C 1.493 175.864 174.990 -1.031 0.000 1.248 16 C CA 0.184 58.662 59.018 -0.900 0.000 1.727 16 C CB -1.175 26.118 27.740 -0.746 0.000 2.348 16 C HN 1.082 nan 8.230 nan 0.000 0.519 17 S N 4.509 119.764 115.700 -0.742 0.000 2.399 17 S HA -0.190 4.280 4.470 0.001 0.000 0.231 17 S C 1.772 176.156 174.600 -0.361 0.000 1.022 17 S CA 1.657 59.588 58.200 -0.448 0.000 0.983 17 S CB -0.494 62.596 63.200 -0.184 0.000 0.803 17 S HN 0.881 nan 8.310 nan 0.000 0.480 18 N N 2.803 121.272 118.700 -0.384 0.000 2.027 18 N HA -0.117 4.624 4.740 0.001 0.000 0.200 18 N C 1.516 176.918 175.510 -0.181 0.000 1.042 18 N CA 2.265 55.157 53.050 -0.264 0.000 0.871 18 N CB -1.019 37.309 38.487 -0.265 0.000 1.063 18 N HN 0.554 nan 8.380 nan 0.000 0.438 19 G N -3.179 105.527 108.800 -0.156 0.000 3.228 19 G HA2 0.371 4.331 3.960 0.001 0.000 0.245 19 G HA3 0.371 4.331 3.960 0.001 0.000 0.245 19 G C 0.421 175.059 174.900 -0.437 0.000 1.051 19 G CA 0.320 45.352 45.100 -0.114 0.000 0.809 19 G HN 0.696 nan 8.290 nan 0.000 0.531 20 G N 0.372 108.867 108.800 -0.508 0.000 2.341 20 G HA2 -0.187 3.774 3.960 0.001 0.000 0.278 20 G HA3 -0.187 3.774 3.960 0.001 0.000 0.278 20 G C -0.344 174.144 174.900 -0.687 0.000 1.111 20 G CA 0.060 44.829 45.100 -0.551 0.000 0.982 20 G HN 0.755 nan 8.290 nan 0.000 0.502 21 H N -1.526 117.235 119.070 -0.515 0.000 2.679 21 H HA 0.688 5.244 4.556 0.000 0.000 0.367 21 H C -0.359 174.790 175.328 -0.298 0.000 1.162 21 H CA -0.886 54.977 56.048 -0.308 0.000 1.181 21 H CB 1.090 30.778 29.762 -0.123 0.000 1.693 21 H HN 0.140 nan 8.280 nan 0.000 0.538 22 F N 1.641 121.785 119.950 0.324 0.000 2.411 22 F HA 0.172 4.700 4.527 0.002 0.000 0.350 22 F C 0.144 176.118 175.800 0.290 0.000 1.114 22 F CA -0.887 57.306 58.000 0.323 0.000 1.135 22 F CB 0.581 39.745 39.000 0.273 0.000 1.120 22 F HN 0.290 nan 8.300 nan 0.000 0.495 23 L N 4.787 126.306 121.223 0.493 0.000 2.525 23 L HA 0.173 4.514 4.340 0.001 0.000 0.278 23 L C 0.003 177.135 176.870 0.438 0.000 1.218 23 L CA 0.579 55.632 54.840 0.356 0.000 0.878 23 L CB 0.084 42.238 42.059 0.157 0.000 1.127 23 L HN 0.743 nan 8.230 nan 0.000 0.492 24 R N 5.030 125.720 120.500 0.316 0.000 2.621 24 R HA 0.624 4.964 4.340 0.001 0.000 0.284 24 R C -1.575 174.875 176.300 0.249 0.000 0.998 24 R CA -0.672 55.619 56.100 0.319 0.000 0.895 24 R CB 1.158 31.588 30.300 0.217 0.000 1.195 24 R HN 0.739 nan 8.270 nan 0.000 0.450 25 I N 6.058 126.797 120.570 0.282 0.000 2.420 25 I HA 0.248 4.418 4.170 0.001 0.000 0.282 25 I C -0.039 176.099 176.117 0.035 0.000 1.019 25 I CA -0.661 60.736 61.300 0.162 0.000 1.130 25 I CB 1.520 39.647 38.000 0.212 0.000 1.262 25 I HN 0.455 nan 8.210 nan 0.000 0.454 26 L N 7.632 128.818 121.223 -0.062 0.000 2.473 26 L HA 0.179 4.520 4.340 0.001 0.000 0.268 26 L C -1.103 175.633 176.870 -0.224 0.000 1.215 26 L CA -1.272 53.412 54.840 -0.259 0.000 0.823 26 L CB 0.399 42.362 42.059 -0.160 0.000 1.099 26 L HN 0.347 nan 8.230 nan 0.000 0.483 27 P HA -0.144 nan 4.420 nan 0.000 0.222 27 P C 0.527 177.795 177.300 -0.054 0.000 1.147 27 P CA 0.937 63.954 63.100 -0.138 0.000 0.790 27 P CB -0.082 31.554 31.700 -0.107 0.000 0.780 28 D N -1.280 119.086 120.400 -0.057 0.000 2.349 28 D HA 0.048 4.689 4.640 0.001 0.000 0.224 28 D C 1.396 177.705 176.300 0.015 0.000 1.029 28 D CA 0.596 54.587 54.000 -0.015 0.000 0.879 28 D CB -1.064 39.725 40.800 -0.018 0.000 0.906 28 D HN 0.214 nan 8.370 nan 0.000 0.528 29 G N -0.629 108.184 108.800 0.020 0.000 2.143 29 G HA2 -0.266 3.694 3.960 0.001 0.000 0.249 29 G HA3 -0.266 3.694 3.960 0.001 0.000 0.249 29 G C 0.350 175.300 174.900 0.084 0.000 0.981 29 G CA 0.406 45.550 45.100 0.074 0.000 0.665 29 G HN 0.598 nan 8.290 nan 0.000 0.528 30 T N 0.234 114.811 114.554 0.038 0.000 2.897 30 T HA 0.530 4.881 4.350 0.001 0.000 0.294 30 T C 0.399 175.121 174.700 0.038 0.000 1.004 30 T CA 0.084 62.206 62.100 0.037 0.000 1.106 30 T CB 1.240 70.115 68.868 0.010 0.000 0.949 30 T HN 0.533 nan 8.240 nan 0.000 0.520 31 V N 5.915 125.855 119.914 0.044 0.000 2.628 31 V HA 0.660 4.781 4.120 0.001 0.000 0.306 31 V C -0.327 175.782 176.094 0.024 0.000 1.045 31 V CA -0.617 61.707 62.300 0.039 0.000 0.905 31 V CB 1.907 33.746 31.823 0.027 0.000 0.997 31 V HN 1.105 nan 8.190 nan 0.000 0.436 32 D N 2.453 122.874 120.400 0.035 0.000 3.213 32 D HA 0.508 5.149 4.640 0.001 0.000 0.357 32 D C -0.372 175.952 176.300 0.040 0.000 1.446 32 D CA -0.046 53.960 54.000 0.010 0.000 0.893 32 D CB 1.263 42.057 40.800 -0.009 0.000 1.466 32 D HN 0.797 nan 8.370 nan 0.000 0.541 33 G N -1.687 107.102 108.800 -0.019 0.000 2.563 33 G HA2 0.584 4.544 3.960 0.001 0.000 0.302 33 G HA3 0.584 4.544 3.960 0.001 0.000 0.302 33 G C -1.392 173.559 174.900 0.084 0.000 1.301 33 G CA -0.466 44.659 45.100 0.041 0.000 0.965 33 G HN 0.554 nan 8.290 nan 0.000 0.480 34 T N -0.677 114.049 114.554 0.286 0.000 2.916 34 T HA 0.399 4.749 4.350 0.001 0.000 0.305 34 T C 0.722 175.674 174.700 0.419 0.000 1.119 34 T CA -0.668 61.635 62.100 0.338 0.000 1.008 34 T CB 1.600 70.619 68.868 0.252 0.000 1.129 34 T HN 0.392 nan 8.240 nan 0.000 0.480 35 R N 1.256 121.951 120.500 0.324 0.000 2.299 35 R HA 0.077 4.418 4.340 0.001 0.000 0.197 35 R C -0.097 176.403 176.300 0.333 0.000 0.971 35 R CA 0.032 56.264 56.100 0.220 0.000 1.030 35 R CB 0.079 30.417 30.300 0.064 0.000 0.932 35 R HN 0.522 nan 8.270 nan 0.000 0.477 36 D N 1.281 121.857 120.400 0.293 0.000 2.383 36 D HA -0.025 4.615 4.640 0.001 0.000 0.245 36 D C 1.056 177.455 176.300 0.165 0.000 1.263 36 D CA -0.026 54.096 54.000 0.202 0.000 0.936 36 D CB 0.733 41.610 40.800 0.129 0.000 1.053 36 D HN -0.157 nan 8.370 nan 0.000 0.507 37 R N 2.093 122.669 120.500 0.126 0.000 2.249 37 R HA -0.131 4.209 4.340 0.001 0.000 0.230 37 R C 1.607 177.810 176.300 -0.163 0.000 1.121 37 R CA 1.765 57.780 56.100 -0.142 0.000 0.997 37 R CB -0.160 30.092 30.300 -0.080 0.000 0.867 37 R HN 0.360 nan 8.270 nan 0.000 0.465 38 S N -1.020 114.640 115.700 -0.067 0.000 2.548 38 S HA -0.003 4.468 4.470 0.001 0.000 0.215 38 S C 0.438 174.987 174.600 -0.085 0.000 0.976 38 S CA -0.244 57.909 58.200 -0.079 0.000 0.908 38 S CB -0.230 62.943 63.200 -0.044 0.000 0.781 38 S HN 0.324 nan 8.310 nan 0.000 0.519 39 D N 1.688 122.054 120.400 -0.056 0.000 2.525 39 D HA -0.041 4.600 4.640 0.001 0.000 0.235 39 D C 0.486 176.697 176.300 -0.147 0.000 1.137 39 D CA 0.312 54.285 54.000 -0.045 0.000 0.868 39 D CB 0.744 41.570 40.800 0.043 0.000 1.180 39 D HN 0.188 nan 8.370 nan 0.000 0.465 40 Q N 2.234 121.886 119.800 -0.248 0.000 2.444 40 Q HA -0.065 4.275 4.340 0.001 0.000 0.206 40 Q C 0.412 176.061 176.000 -0.586 0.000 0.948 40 Q CA 0.780 56.324 55.803 -0.433 0.000 0.946 40 Q CB -0.042 28.399 28.738 -0.495 0.000 1.027 40 Q HN 0.592 nan 8.270 nan 0.000 0.513 41 H N -0.749 118.249 119.070 -0.119 0.000 2.528 41 H HA 0.212 4.768 4.556 0.001 0.000 0.282 41 H C 1.213 176.396 175.328 -0.242 0.000 1.097 41 H CA -0.080 55.880 56.048 -0.147 0.000 1.121 41 H CB 0.228 29.962 29.762 -0.047 0.000 1.590 41 H HN 0.164 nan 8.280 nan 0.000 0.553 42 I N -2.002 118.424 120.570 -0.241 0.000 3.974 42 I HA 0.270 4.441 4.170 0.001 0.000 0.334 42 I C -0.625 175.109 176.117 -0.638 0.000 1.437 42 I CA -0.503 60.624 61.300 -0.288 0.000 1.113 42 I CB 0.360 38.335 38.000 -0.041 0.000 1.063 42 I HN -0.108 nan 8.210 nan 0.000 0.400 43 Q N 1.553 120.871 119.800 -0.804 0.000 2.307 43 Q HA 0.651 4.991 4.340 0.001 0.000 0.262 43 Q C -1.388 174.087 176.000 -0.876 0.000 0.961 43 Q CA -0.028 55.392 55.803 -0.639 0.000 0.882 43 Q CB 1.749 30.284 28.738 -0.339 0.000 1.264 43 Q HN 0.229 nan 8.270 nan 0.000 0.446 44 F N 0.474 120.399 119.950 -0.042 0.000 2.563 44 F HA 0.423 4.951 4.527 0.002 0.000 0.316 44 F C -0.100 175.681 175.800 -0.031 0.000 1.076 44 F CA -1.089 56.878 58.000 -0.056 0.000 0.921 44 F CB 1.987 40.939 39.000 -0.080 0.000 1.209 44 F HN 0.308 nan 8.300 nan 0.000 0.462 45 Q N 2.375 122.269 119.800 0.157 0.000 2.340 45 Q HA 0.601 4.942 4.340 0.001 0.000 0.259 45 Q C -1.689 174.382 176.000 0.118 0.000 0.964 45 Q CA -0.360 55.508 55.803 0.109 0.000 0.900 45 Q CB 0.994 29.764 28.738 0.053 0.000 1.228 45 Q HN 0.592 nan 8.270 nan 0.000 0.449 46 L N 2.630 123.935 121.223 0.137 0.000 2.357 46 L HA 0.701 5.041 4.340 0.001 0.000 0.273 46 L C -0.247 176.585 176.870 -0.064 0.000 1.080 46 L CA 0.149 55.021 54.840 0.053 0.000 0.803 46 L CB 1.776 43.916 42.059 0.135 0.000 1.174 46 L HN 0.863 nan 8.230 nan 0.000 0.443 47 S N 0.738 116.311 115.700 -0.212 0.000 2.541 47 S HA 0.932 5.403 4.470 0.001 0.000 0.271 47 S C -0.856 173.543 174.600 -0.335 0.000 1.133 47 S CA -0.692 57.379 58.200 -0.216 0.000 0.876 47 S CB 1.606 64.842 63.200 0.060 0.000 1.105 47 S HN 0.796 nan 8.310 nan 0.000 0.470 48 A N 0.845 123.488 122.820 -0.296 0.000 2.282 48 A HA 0.830 5.150 4.320 0.001 0.000 0.319 48 A C 0.528 178.116 177.584 0.007 0.000 1.121 48 A CA -0.360 51.570 52.037 -0.178 0.000 0.836 48 A CB 1.113 20.094 19.000 -0.031 0.000 1.146 48 A HN 0.969 nan 8.150 nan 0.000 0.494 49 E N 0.435 120.622 120.200 -0.022 0.000 2.933 49 E HA 0.315 4.666 4.350 0.001 0.000 0.301 49 E C 0.499 177.121 176.600 0.037 0.000 0.836 49 E CA 0.702 57.119 56.400 0.029 0.000 1.213 49 E CB 0.111 29.771 29.700 -0.066 0.000 2.349 49 E HN 0.592 nan 8.360 nan 0.000 0.558 50 S N -0.156 115.558 115.700 0.023 0.000 2.707 50 S HA 0.383 4.853 4.470 0.001 0.000 0.276 50 S C -0.527 174.132 174.600 0.098 0.000 1.179 50 S CA -0.669 57.566 58.200 0.058 0.000 0.992 50 S CB 1.304 64.533 63.200 0.048 0.000 1.030 50 S HN 0.244 nan 8.310 nan 0.000 0.554 51 V N 1.769 121.772 119.914 0.149 0.000 2.557 51 V HA 0.334 4.454 4.120 0.001 0.000 0.301 51 V C 1.498 177.734 176.094 0.236 0.000 1.026 51 V CA 1.365 63.791 62.300 0.210 0.000 1.137 51 V CB -0.422 31.578 31.823 0.295 0.000 0.917 51 V HN 1.264 nan 8.190 nan 0.000 0.484 52 G N 3.746 112.621 108.800 0.125 0.000 2.199 52 G HA2 -0.211 3.749 3.960 0.001 0.000 0.254 52 G HA3 -0.211 3.749 3.960 0.001 0.000 0.254 52 G C -0.015 174.929 174.900 0.074 0.000 0.982 52 G CA 0.241 45.365 45.100 0.041 0.000 0.632 52 G HN 0.717 nan 8.290 nan 0.000 0.529 53 E N -0.034 120.200 120.200 0.056 0.000 2.179 53 E HA 0.613 4.963 4.350 0.001 0.000 0.275 53 E C 0.085 176.626 176.600 -0.099 0.000 0.945 53 E CA -0.481 55.905 56.400 -0.023 0.000 0.792 53 E CB 2.746 32.395 29.700 -0.085 0.000 1.125 53 E HN 0.819 nan 8.360 nan 0.000 0.397 54 V N -0.294 119.551 119.914 -0.115 0.000 3.078 54 V HA 0.558 4.678 4.120 0.001 0.000 0.311 54 V C -1.432 174.521 176.094 -0.236 0.000 1.138 54 V CA -0.970 61.219 62.300 -0.185 0.000 1.007 54 V CB 1.133 32.918 31.823 -0.063 0.000 1.045 54 V HN 0.554 nan 8.190 nan 0.000 0.432 55 Y N 1.723 122.029 120.300 0.010 0.000 2.377 55 Y HA 0.749 5.300 4.550 0.002 0.000 0.339 55 Y C 0.110 176.047 175.900 0.062 0.000 1.011 55 Y CA -0.947 57.219 58.100 0.109 0.000 1.093 55 Y CB 1.955 40.512 38.460 0.161 0.000 1.201 55 Y HN 0.562 nan 8.280 nan 0.000 0.455 56 I N 3.948 124.643 120.570 0.209 0.000 2.390 56 I HA 0.304 4.475 4.170 0.001 0.000 0.283 56 I C -0.512 175.603 176.117 -0.003 0.000 1.016 56 I CA -0.592 60.676 61.300 -0.052 0.000 1.151 56 I CB 0.987 38.730 38.000 -0.429 0.000 1.293 56 I HN 0.414 nan 8.210 nan 0.000 0.458 57 K N 4.550 124.959 120.400 0.016 0.000 2.274 57 K HA 0.368 4.688 4.320 0.001 0.000 0.262 57 K C -0.077 176.570 176.600 0.078 0.000 0.961 57 K CA -0.442 55.733 56.287 -0.187 0.000 0.833 57 K CB 1.626 33.863 32.500 -0.438 0.000 1.102 57 K HN 0.500 nan 8.250 nan 0.000 0.436 58 S N 2.454 118.204 115.700 0.082 0.000 2.515 58 S HA -0.034 4.436 4.470 0.001 0.000 0.285 58 S C 1.290 175.836 174.600 -0.090 0.000 1.265 58 S CA 0.053 58.281 58.200 0.047 0.000 1.079 58 S CB 0.416 63.649 63.200 0.055 0.000 0.877 58 S HN 0.750 nan 8.310 nan 0.000 0.493 59 T N 2.100 116.566 114.554 -0.147 0.000 2.995 59 T HA -0.058 4.292 4.350 0.001 0.000 0.269 59 T C 1.406 176.041 174.700 -0.108 0.000 1.091 59 T CA 1.155 63.183 62.100 -0.120 0.000 1.128 59 T CB -0.232 68.559 68.868 -0.128 0.000 0.891 59 T HN 0.677 nan 8.240 nan 0.000 0.492 60 E N 1.959 122.087 120.200 -0.120 0.000 2.042 60 E HA -0.061 4.289 4.350 0.001 0.000 0.189 60 E C 2.330 178.919 176.600 -0.019 0.000 0.974 60 E CA 1.770 58.118 56.400 -0.087 0.000 0.806 60 E CB -0.365 29.256 29.700 -0.133 0.000 0.769 60 E HN 0.682 nan 8.360 nan 0.000 0.451 61 T N -4.251 110.312 114.554 0.015 0.000 3.015 61 T HA 0.334 4.684 4.350 0.001 0.000 0.250 61 T C 1.586 176.279 174.700 -0.012 0.000 1.057 61 T CA 0.627 62.743 62.100 0.027 0.000 1.066 61 T CB 0.505 69.409 68.868 0.059 0.000 0.959 61 T HN 0.369 nan 8.240 nan 0.000 0.488 62 G N 1.105 109.868 108.800 -0.063 0.000 2.195 62 G HA2 -0.246 3.714 3.960 0.001 0.000 0.246 62 G HA3 -0.246 3.714 3.960 0.001 0.000 0.246 62 G C -0.037 174.743 174.900 -0.200 0.000 0.984 62 G CA 0.074 45.102 45.100 -0.121 0.000 0.633 62 G HN 0.695 nan 8.290 nan 0.000 0.525 63 Q N -0.415 119.325 119.800 -0.100 0.000 2.373 63 Q HA 0.514 4.854 4.340 0.001 0.000 0.255 63 Q C -0.525 175.370 176.000 -0.174 0.000 0.980 63 Q CA 0.003 55.783 55.803 -0.038 0.000 0.882 63 Q CB 0.528 29.294 28.738 0.046 0.000 1.249 63 Q HN 0.445 nan 8.270 nan 0.000 0.438 64 Y N 0.676 120.990 120.300 0.022 0.000 2.361 64 Y HA 0.274 4.824 4.550 0.000 0.000 0.332 64 Y C -0.089 175.784 175.900 -0.044 0.000 1.101 64 Y CA -0.989 57.120 58.100 0.015 0.000 1.137 64 Y CB 0.828 39.303 38.460 0.025 0.000 1.207 64 Y HN 0.495 nan 8.280 nan 0.000 0.463 65 L N 3.053 124.320 121.223 0.074 0.000 2.453 65 L HA 0.571 4.911 4.340 0.001 0.000 0.272 65 L C -0.213 176.724 176.870 0.111 0.000 1.182 65 L CA 0.316 55.130 54.840 -0.044 0.000 0.858 65 L CB -0.195 41.695 42.059 -0.281 0.000 1.120 65 L HN 0.751 nan 8.230 nan 0.000 0.474 66 A N 6.086 128.862 122.820 -0.074 0.000 2.594 66 A HA 0.735 5.055 4.320 0.001 0.000 0.291 66 A C -1.240 176.333 177.584 -0.018 0.000 1.105 66 A CA -0.673 51.282 52.037 -0.136 0.000 0.694 66 A CB 1.405 19.974 19.000 -0.720 0.000 1.291 66 A HN 0.760 nan 8.150 nan 0.000 0.410 67 M N 2.388 122.076 119.600 0.147 0.000 2.197 67 M HA 0.418 4.899 4.480 0.001 0.000 0.301 67 M C -1.186 175.347 176.300 0.389 0.000 0.987 67 M CA -0.583 54.895 55.300 0.296 0.000 0.921 67 M CB 1.222 34.036 32.600 0.357 0.000 1.569 67 M HN 0.954 nan 8.290 nan 0.000 0.431 68 D N 2.392 123.049 120.400 0.429 0.000 2.433 68 D HA 0.167 4.808 4.640 0.001 0.000 0.255 68 D C 1.069 177.525 176.300 0.262 0.000 1.226 68 D CA 0.074 54.284 54.000 0.350 0.000 1.015 68 D CB 0.407 41.311 40.800 0.173 0.000 1.091 68 D HN 0.699 nan 8.370 nan 0.000 0.527 69 T N -3.644 111.055 114.554 0.242 0.000 2.977 69 T HA -0.152 4.198 4.350 0.001 0.000 0.271 69 T C 0.841 175.640 174.700 0.164 0.000 1.105 69 T CA 1.010 63.239 62.100 0.216 0.000 1.116 69 T CB -0.297 68.699 68.868 0.213 0.000 0.878 69 T HN 0.398 nan 8.240 nan 0.000 0.509 70 D N 1.085 121.518 120.400 0.055 0.000 2.339 70 D HA 0.212 4.852 4.640 0.001 0.000 0.217 70 D C 1.558 177.647 176.300 -0.353 0.000 1.050 70 D CA 0.717 54.687 54.000 -0.048 0.000 0.856 70 D CB 0.122 40.893 40.800 -0.048 0.000 0.922 70 D HN 0.637 nan 8.370 nan 0.000 0.518 71 G N 1.140 109.699 108.800 -0.403 0.000 2.136 71 G HA2 -0.224 3.737 3.960 0.001 0.000 0.242 71 G HA3 -0.224 3.737 3.960 0.001 0.000 0.242 71 G C 0.140 174.843 174.900 -0.329 0.000 0.989 71 G CA -0.259 44.396 45.100 -0.742 0.000 0.682 71 G HN 0.202 nan 8.290 nan 0.000 0.522 72 L N 0.577 121.732 121.223 -0.114 0.000 2.307 72 L HA 0.548 4.888 4.340 0.001 0.000 0.282 72 L C 1.222 178.172 176.870 0.133 0.000 1.051 72 L CA -0.633 54.195 54.840 -0.020 0.000 0.804 72 L CB 1.194 43.243 42.059 -0.016 0.000 1.197 72 L HN 0.077 nan 8.230 nan 0.000 0.431 73 L N 4.239 125.529 121.223 0.111 0.000 2.436 73 L HA 0.313 4.654 4.340 0.001 0.000 0.265 73 L C -0.476 176.543 176.870 0.249 0.000 1.168 73 L CA -0.243 54.687 54.840 0.150 0.000 0.815 73 L CB 0.444 42.532 42.059 0.048 0.000 1.109 73 L HN 0.573 nan 8.230 nan 0.000 0.462 74 Y N -0.541 119.795 120.300 0.060 0.000 2.677 74 Y HA 0.654 5.204 4.550 0.000 0.000 0.334 74 Y C -0.371 175.575 175.900 0.076 0.000 1.196 74 Y CA -1.517 56.615 58.100 0.053 0.000 1.059 74 Y CB 0.978 39.467 38.460 0.049 0.000 1.315 74 Y HN 0.483 nan 8.280 nan 0.000 0.455 75 G N 1.288 110.172 108.800 0.140 0.000 2.320 75 G HA2 0.442 4.402 3.960 0.001 0.000 0.300 75 G HA3 0.442 4.402 3.960 0.001 0.000 0.300 75 G C -0.964 174.029 174.900 0.155 0.000 1.126 75 G CA -0.406 44.733 45.100 0.064 0.000 0.896 75 G HN 0.709 nan 8.290 nan 0.000 0.436 76 S N 1.290 117.020 115.700 0.050 0.000 2.541 76 S HA 0.242 4.713 4.470 0.001 0.000 0.283 76 S C 1.163 175.894 174.600 0.220 0.000 1.196 76 S CA -0.694 57.611 58.200 0.174 0.000 1.062 76 S CB 1.367 64.603 63.200 0.060 0.000 1.009 76 S HN 0.533 nan 8.310 nan 0.000 0.502 77 Q N 1.655 121.571 119.800 0.194 0.000 2.297 77 Q HA 0.044 4.385 4.340 0.001 0.000 0.204 77 Q C 0.899 177.010 176.000 0.186 0.000 0.962 77 Q CA 0.839 56.743 55.803 0.168 0.000 0.879 77 Q CB -0.312 28.493 28.738 0.112 0.000 0.947 77 Q HN 0.869 nan 8.270 nan 0.000 0.462 78 T N -2.010 112.613 114.554 0.116 0.000 2.906 78 T HA 0.496 4.846 4.350 0.001 0.000 0.295 78 T C -2.884 171.612 174.700 -0.340 0.000 1.061 78 T CA -2.250 59.815 62.100 -0.060 0.000 1.000 78 T CB 2.864 71.701 68.868 -0.051 0.000 1.103 78 T HN -0.208 nan 8.240 nan 0.000 0.486 79 P HA 0.272 nan 4.420 nan 0.000 0.241 79 P C -0.930 176.120 177.300 -0.415 0.000 1.780 79 P CA -0.313 62.174 63.100 -1.021 0.000 1.111 79 P CB -0.522 30.194 31.700 -1.641 0.000 1.852 80 N N 0.403 119.005 118.700 -0.164 0.000 2.725 80 N HA 0.107 4.848 4.740 0.001 0.000 0.312 80 N C 1.173 176.693 175.510 0.015 0.000 1.295 80 N CA -0.878 52.143 53.050 -0.049 0.000 0.914 80 N CB 0.223 38.690 38.487 -0.034 0.000 1.177 80 N HN 0.114 nan 8.380 nan 0.000 0.601 81 E N -1.088 119.102 120.200 -0.017 0.000 2.267 81 E HA -0.220 4.131 4.350 0.001 0.000 0.197 81 E C 0.571 177.101 176.600 -0.117 0.000 0.998 81 E CA 1.270 57.631 56.400 -0.065 0.000 0.830 81 E CB -0.370 29.284 29.700 -0.076 0.000 0.751 81 E HN 0.659 nan 8.360 nan 0.000 0.491 82 E N -0.232 119.930 120.200 -0.063 0.000 2.481 82 E HA -0.016 4.335 4.350 0.001 0.000 0.195 82 E C 1.098 177.584 176.600 -0.190 0.000 1.047 82 E CA 0.484 56.844 56.400 -0.067 0.000 0.867 82 E CB 0.197 29.957 29.700 0.100 0.000 0.858 82 E HN 0.412 nan 8.360 nan 0.000 0.513 83 C N 0.566 119.779 119.300 -0.146 0.000 2.926 83 C HA 0.260 4.721 4.460 0.001 0.000 0.272 83 C C 1.019 175.860 174.990 -0.248 0.000 1.249 83 C CA -0.530 58.450 59.018 -0.064 0.000 1.691 83 C CB -0.547 27.295 27.740 0.170 0.000 1.983 83 C HN 0.228 nan 8.230 nan 0.000 0.615 84 L N 1.506 122.437 121.223 -0.487 0.000 2.290 84 L HA 0.437 4.777 4.340 0.001 0.000 0.284 84 L C -0.759 175.688 176.870 -0.705 0.000 1.078 84 L CA 0.226 54.722 54.840 -0.573 0.000 0.815 84 L CB 0.543 42.331 42.059 -0.452 0.000 1.162 84 L HN 0.160 nan 8.230 nan 0.000 0.435 85 F N 3.090 122.953 119.950 -0.145 0.000 2.563 85 F HA 0.462 4.989 4.527 -0.000 0.000 0.316 85 F C -0.162 175.638 175.800 0.001 0.000 1.076 85 F CA -0.766 57.221 58.000 -0.020 0.000 0.921 85 F CB 1.583 40.636 39.000 0.089 0.000 1.209 85 F HN 0.134 nan 8.300 nan 0.000 0.462 86 L N 2.259 123.594 121.223 0.187 0.000 2.283 86 L HA 0.315 4.656 4.340 0.001 0.000 0.287 86 L C 0.080 176.991 176.870 0.069 0.000 1.073 86 L CA -0.241 54.660 54.840 0.101 0.000 0.822 86 L CB 0.657 42.755 42.059 0.065 0.000 1.186 86 L HN 0.652 nan 8.230 nan 0.000 0.436 87 E N 5.278 125.494 120.200 0.026 0.000 2.152 87 E HA 0.306 4.656 4.350 0.001 0.000 0.285 87 E C -0.778 175.723 176.600 -0.165 0.000 1.043 87 E CA -0.642 55.653 56.400 -0.175 0.000 0.839 87 E CB 0.685 30.408 29.700 0.039 0.000 1.069 87 E HN 0.448 nan 8.360 nan 0.000 0.399 88 R N 3.155 123.531 120.500 -0.207 0.000 2.808 88 R HA 0.371 4.712 4.340 0.001 0.000 0.272 88 R C -0.820 175.442 176.300 -0.063 0.000 0.995 88 R CA -1.144 54.898 56.100 -0.097 0.000 0.917 88 R CB 1.055 31.367 30.300 0.020 0.000 1.217 88 R HN 0.542 nan 8.270 nan 0.000 0.471 89 L N 1.249 122.454 121.223 -0.030 0.000 2.417 89 L HA 0.310 4.650 4.340 0.001 0.000 0.268 89 L C -0.281 176.641 176.870 0.085 0.000 1.158 89 L CA 0.410 55.257 54.840 0.011 0.000 0.819 89 L CB 0.565 42.622 42.059 -0.004 0.000 1.112 89 L HN 0.579 nan 8.230 nan 0.000 0.458 90 E N 2.289 122.572 120.200 0.139 0.000 2.331 90 E HA 0.315 4.666 4.350 0.001 0.000 0.275 90 E C -0.852 175.892 176.600 0.240 0.000 0.895 90 E CA -0.307 56.208 56.400 0.191 0.000 0.753 90 E CB 1.155 30.977 29.700 0.203 0.000 1.216 90 E HN 0.597 nan 8.360 nan 0.000 0.434 91 E N 2.697 123.012 120.200 0.192 0.000 2.403 91 E HA -0.334 4.016 4.350 0.001 0.000 0.241 91 E C -0.625 176.085 176.600 0.184 0.000 1.201 91 E CA 0.775 57.291 56.400 0.193 0.000 0.721 91 E CB -1.585 28.270 29.700 0.258 0.000 1.245 91 E HN 0.776 nan 8.360 nan 0.000 0.392 92 N N -2.132 116.648 118.700 0.134 0.000 2.681 92 N HA -0.281 4.460 4.740 0.001 0.000 0.250 92 N C 0.326 175.915 175.510 0.130 0.000 1.133 92 N CA 1.772 54.882 53.050 0.100 0.000 0.732 92 N CB -0.859 37.672 38.487 0.073 0.000 1.107 92 N HN 0.679 nan 8.380 nan 0.000 0.559 93 H N -2.751 116.313 119.070 -0.010 0.000 1.829 93 H HA 0.256 4.812 4.556 0.000 0.000 0.154 93 H C -0.235 174.977 175.328 -0.193 0.000 0.995 93 H CA 0.173 56.122 56.048 -0.165 0.000 0.966 93 H CB 0.226 29.767 29.762 -0.369 0.000 0.844 93 H HN 0.142 nan 8.280 nan 0.000 0.340 94 Y N 0.979 121.253 120.300 -0.043 0.000 2.289 94 Y HA 0.344 4.895 4.550 0.002 0.000 0.332 94 Y C 0.181 176.062 175.900 -0.032 0.000 1.324 94 Y CA -0.423 57.641 58.100 -0.060 0.000 1.478 94 Y CB 0.399 38.895 38.460 0.060 0.000 1.378 94 Y HN 0.202 nan 8.280 nan 0.000 0.558 95 N N -0.335 118.500 118.700 0.225 0.000 2.399 95 N HA 0.447 5.188 4.740 0.001 0.000 0.295 95 N C -1.114 174.450 175.510 0.089 0.000 1.048 95 N CA -0.659 52.434 53.050 0.072 0.000 0.886 95 N CB 1.541 40.088 38.487 0.100 0.000 1.185 95 N HN 0.603 nan 8.380 nan 0.000 0.487 96 T N -1.451 113.022 114.554 -0.135 0.000 2.907 96 T HA 0.575 4.926 4.350 0.001 0.000 0.292 96 T C -1.183 173.259 174.700 -0.431 0.000 1.043 96 T CA -0.626 61.468 62.100 -0.011 0.000 1.003 96 T CB 0.859 69.838 68.868 0.185 0.000 1.084 96 T HN 0.258 nan 8.240 nan 0.000 0.483 97 Y N 0.922 121.335 120.300 0.189 0.000 2.376 97 Y HA 0.577 5.127 4.550 0.001 0.000 0.326 97 Y C -0.153 175.860 175.900 0.188 0.000 0.970 97 Y CA -1.139 57.008 58.100 0.078 0.000 1.248 97 Y CB 1.005 39.303 38.460 -0.270 0.000 1.117 97 Y HN 0.579 nan 8.280 nan 0.000 0.476 98 I N 1.990 122.690 120.570 0.217 0.000 2.392 98 I HA 0.227 4.398 4.170 0.001 0.000 0.295 98 I C 0.432 176.672 176.117 0.205 0.000 0.985 98 I CA -0.666 60.644 61.300 0.016 0.000 1.221 98 I CB 1.596 39.441 38.000 -0.259 0.000 1.366 98 I HN 0.505 nan 8.210 nan 0.000 0.467 99 S N 5.453 121.266 115.700 0.189 0.000 2.544 99 S HA -0.015 4.455 4.470 0.001 0.000 0.290 99 S C 1.191 175.722 174.600 -0.115 0.000 1.276 99 S CA -0.063 58.142 58.200 0.009 0.000 1.075 99 S CB 0.381 63.702 63.200 0.201 0.000 0.849 99 S HN 0.748 nan 8.310 nan 0.000 0.494 100 K N 4.518 124.769 120.400 -0.248 0.000 2.025 100 K HA -0.111 4.210 4.320 0.001 0.000 0.207 100 K C 2.134 178.599 176.600 -0.225 0.000 1.049 100 K CA 1.517 57.685 56.287 -0.198 0.000 0.933 100 K CB -0.258 32.110 32.500 -0.220 0.000 0.714 100 K HN 0.730 nan 8.250 nan 0.000 0.438 101 K N -0.296 119.919 120.400 -0.309 0.000 2.063 101 K HA -0.166 4.154 4.320 0.001 0.000 0.208 101 K C 0.725 176.969 176.600 -0.594 0.000 1.048 101 K CA 1.475 57.490 56.287 -0.452 0.000 0.928 101 K CB 0.006 32.178 32.500 -0.546 0.000 0.713 101 K HN 0.367 nan 8.250 nan 0.000 0.442 102 H N -0.851 118.124 119.070 -0.157 0.000 2.503 102 H HA 0.249 4.805 4.556 0.001 0.000 0.296 102 H C 1.074 176.231 175.328 -0.285 0.000 1.097 102 H CA 0.361 56.241 56.048 -0.281 0.000 1.055 102 H CB 0.728 30.283 29.762 -0.345 0.000 1.580 102 H HN 0.281 nan 8.280 nan 0.000 0.546 103 A N 1.667 124.399 122.820 -0.146 0.000 1.948 103 A HA -0.224 4.096 4.320 0.001 0.000 0.220 103 A C 2.336 179.840 177.584 -0.133 0.000 1.177 103 A CA 1.847 53.806 52.037 -0.130 0.000 0.636 103 A CB -0.089 18.851 19.000 -0.099 0.000 0.815 103 A HN 0.457 nan 8.150 nan 0.000 0.449 104 E N 0.789 120.904 120.200 -0.142 0.000 2.338 104 E HA -0.174 4.177 4.350 0.001 0.000 0.197 104 E C 1.185 177.691 176.600 -0.157 0.000 1.007 104 E CA 1.418 57.746 56.400 -0.120 0.000 0.849 104 E CB -0.360 29.276 29.700 -0.108 0.000 0.774 104 E HN 0.700 nan 8.360 nan 0.000 0.506 105 K N 0.305 120.528 120.400 -0.295 0.000 2.404 105 K HA 0.079 4.400 4.320 0.001 0.000 0.194 105 K C -0.219 176.256 176.600 -0.208 0.000 1.023 105 K CA 0.161 56.196 56.287 -0.420 0.000 1.094 105 K CB 0.021 31.836 32.500 -1.141 0.000 0.841 105 K HN -0.044 nan 8.250 nan 0.000 0.523 106 N N 0.543 119.160 118.700 -0.139 0.000 2.727 106 N HA -0.151 4.590 4.740 0.001 0.000 0.251 106 N C -1.703 173.840 175.510 0.056 0.000 1.040 106 N CA 0.706 53.699 53.050 -0.096 0.000 0.712 106 N CB -1.176 37.401 38.487 0.151 0.000 0.912 106 N HN 0.253 nan 8.380 nan 0.000 0.545 107 W N 0.718 121.874 121.300 -0.240 0.000 2.349 107 W HA 0.544 5.202 4.660 -0.003 0.000 0.309 107 W C 0.261 176.666 176.519 -0.189 0.000 1.083 107 W CA -0.596 56.698 57.345 -0.085 0.000 1.224 107 W CB -0.051 29.406 29.460 -0.006 0.000 1.256 107 W HN -0.007 nan 8.180 nan 0.000 0.461 108 F N 1.158 121.234 119.950 0.211 0.000 2.575 108 F HA 0.539 5.065 4.527 -0.001 0.000 0.330 108 F C 0.308 176.187 175.800 0.132 0.000 1.056 108 F CA -1.425 56.667 58.000 0.154 0.000 0.964 108 F CB 0.622 39.651 39.000 0.049 0.000 1.258 108 F HN -0.285 nan 8.300 nan 0.000 0.484 109 V N 1.328 121.445 119.914 0.339 0.000 2.530 109 V HA 0.680 4.801 4.120 0.001 0.000 0.282 109 V C 0.342 176.621 176.094 0.307 0.000 1.048 109 V CA 0.041 62.432 62.300 0.152 0.000 0.997 109 V CB 0.535 32.261 31.823 -0.161 0.000 0.987 109 V HN 0.903 nan 8.190 nan 0.000 0.477 110 G N 4.165 113.100 108.800 0.226 0.000 2.646 110 G HA2 0.682 4.643 3.960 0.001 0.000 0.291 110 G HA3 0.682 4.643 3.960 0.001 0.000 0.291 110 G C -1.853 173.104 174.900 0.095 0.000 1.445 110 G CA -0.738 44.484 45.100 0.203 0.000 0.814 110 G HN 0.575 nan 8.290 nan 0.000 0.495 111 L N 0.418 121.632 121.223 -0.015 0.000 2.381 111 L HA 0.535 4.876 4.340 0.001 0.000 0.268 111 L C 0.190 176.985 176.870 -0.126 0.000 0.997 111 L CA -1.042 53.757 54.840 -0.069 0.000 0.818 111 L CB 2.556 44.573 42.059 -0.070 0.000 1.310 111 L HN 0.391 nan 8.230 nan 0.000 0.416 112 K N 1.006 121.334 120.400 -0.119 0.000 2.107 112 K HA 0.247 4.567 4.320 0.001 0.000 0.251 112 K C 0.465 177.013 176.600 -0.086 0.000 1.012 112 K CA -0.614 55.609 56.287 -0.108 0.000 0.920 112 K CB 1.137 33.581 32.500 -0.093 0.000 1.033 112 K HN 0.405 nan 8.250 nan 0.000 0.478 113 K N 1.084 121.452 120.400 -0.053 0.000 2.211 113 K HA -0.187 4.133 4.320 0.001 0.000 0.204 113 K C 1.369 178.020 176.600 0.086 0.000 1.047 113 K CA 1.754 58.046 56.287 0.007 0.000 0.935 113 K CB -0.107 32.381 32.500 -0.020 0.000 0.728 113 K HN 0.507 nan 8.250 nan 0.000 0.452 114 N N -0.956 117.740 118.700 -0.007 0.000 2.398 114 N HA 0.008 4.748 4.740 0.001 0.000 0.188 114 N C 0.973 176.365 175.510 -0.197 0.000 1.122 114 N CA 0.983 54.022 53.050 -0.019 0.000 0.866 114 N CB 0.642 39.110 38.487 -0.032 0.000 0.970 114 N HN 0.186 nan 8.380 nan 0.000 0.462 115 G N -0.547 107.963 108.800 -0.484 0.000 2.213 115 G HA2 -0.285 3.675 3.960 0.001 0.000 0.236 115 G HA3 -0.285 3.675 3.960 0.001 0.000 0.236 115 G C 0.082 174.745 174.900 -0.395 0.000 0.991 115 G CA 0.344 44.858 45.100 -0.977 0.000 0.629 115 G HN 0.856 nan 8.290 nan 0.000 0.517 116 S N -0.394 115.174 115.700 -0.220 0.000 2.601 116 S HA 0.610 5.080 4.470 0.001 0.000 0.271 116 S C 0.830 175.370 174.600 -0.099 0.000 1.305 116 S CA -0.127 57.998 58.200 -0.125 0.000 1.022 116 S CB 1.670 64.819 63.200 -0.085 0.000 0.940 116 S HN 0.819 nan 8.310 nan 0.000 0.525 117 C N 2.268 121.531 119.300 -0.061 0.000 2.689 117 C HA 0.312 4.773 4.460 0.001 0.000 0.409 117 C C 1.106 176.065 174.990 -0.051 0.000 1.293 117 C CA -0.292 58.702 59.018 -0.040 0.000 2.136 117 C CB -0.421 27.308 27.740 -0.020 0.000 2.719 117 C HN 0.809 nan 8.230 nan 0.000 0.644 118 K N 1.507 121.881 120.400 -0.044 0.000 2.110 118 K HA 0.386 4.707 4.320 0.001 0.000 0.263 118 K C -0.112 176.440 176.600 -0.080 0.000 0.975 118 K CA -0.358 55.891 56.287 -0.063 0.000 0.895 118 K CB 0.850 33.311 32.500 -0.064 0.000 1.060 118 K HN 0.602 nan 8.250 nan 0.000 0.448 119 R N 0.570 120.997 120.500 -0.121 0.000 2.308 119 R HA 0.079 4.420 4.340 0.001 0.000 0.305 119 R C 1.397 177.515 176.300 -0.303 0.000 1.053 119 R CA -0.120 55.857 56.100 -0.204 0.000 0.957 119 R CB 1.036 31.210 30.300 -0.210 0.000 1.022 119 R HN 0.938 nan 8.270 nan 0.000 0.461 120 G N 4.367 112.867 108.800 -0.499 0.000 2.606 120 G HA2 -0.258 3.703 3.960 0.001 0.000 0.221 120 G HA3 -0.258 3.703 3.960 0.001 0.000 0.221 120 G C -1.000 173.392 174.900 -0.846 0.000 1.152 120 G CA 0.702 45.342 45.100 -0.766 0.000 0.765 120 G HN 0.492 nan 8.290 nan 0.000 0.595 121 P HA 0.013 nan 4.420 nan 0.000 0.226 121 P C 1.544 178.833 177.300 -0.019 0.000 1.153 121 P CA 0.700 63.659 63.100 -0.235 0.000 0.777 121 P CB 0.187 31.804 31.700 -0.139 0.000 0.794 122 R N -0.653 119.796 120.500 -0.086 0.000 2.334 122 R HA 0.158 4.498 4.340 0.001 0.000 0.216 122 R C 0.954 177.245 176.300 -0.015 0.000 0.905 122 R CA 0.441 56.532 56.100 -0.015 0.000 1.064 122 R CB -0.658 29.611 30.300 -0.053 0.000 1.046 122 R HN 0.290 nan 8.270 nan 0.000 0.508 123 T N -0.465 114.101 114.554 0.019 0.000 2.944 123 T HA 0.548 4.899 4.350 0.001 0.000 0.284 123 T C -0.276 174.517 174.700 0.154 0.000 1.010 123 T CA -0.581 61.517 62.100 -0.004 0.000 1.025 123 T CB 1.635 70.588 68.868 0.141 0.000 1.079 123 T HN 0.493 nan 8.240 nan 0.000 0.516 124 H N -2.321 116.764 119.070 0.025 0.000 2.951 124 H HA 0.370 4.932 4.556 0.010 0.000 0.292 124 H C -1.984 173.206 175.328 -0.229 0.000 1.412 124 H CA -1.231 54.866 56.048 0.082 0.000 1.206 124 H CB -0.552 29.300 29.762 0.150 0.000 1.862 124 H HN 0.581 nan 8.280 nan 0.000 0.502 125 Y N 0.966 121.390 120.300 0.206 0.000 2.702 125 Y HA 0.297 4.846 4.550 -0.002 0.000 0.336 125 Y C 1.969 177.954 175.900 0.143 0.000 1.235 125 Y CA 2.610 60.733 58.100 0.037 0.000 1.492 125 Y CB 0.517 39.083 38.460 0.177 0.000 1.308 125 Y HN 1.191 nan 8.280 nan 0.000 0.589 126 G N 1.359 110.265 108.800 0.176 0.000 2.238 126 G HA2 -0.204 3.756 3.960 0.001 0.000 0.217 126 G HA3 -0.204 3.756 3.960 0.001 0.000 0.217 126 G C 0.076 174.968 174.900 -0.014 0.000 0.996 126 G CA -0.242 44.929 45.100 0.119 0.000 0.632 126 G HN 0.546 nan 8.290 nan 0.000 0.503 127 Q N 0.080 119.776 119.800 -0.173 0.000 2.312 127 Q HA 0.563 4.903 4.340 0.001 0.000 0.236 127 Q C 0.862 176.702 176.000 -0.266 0.000 0.965 127 Q CA -0.516 55.131 55.803 -0.261 0.000 0.894 127 Q CB 0.768 29.250 28.738 -0.426 0.000 1.225 127 Q HN 0.011 nan 8.270 nan 0.000 0.478 128 K N 0.607 120.857 120.400 -0.251 0.000 2.262 128 K HA 0.058 4.378 4.320 0.001 0.000 0.200 128 K C 1.684 178.072 176.600 -0.354 0.000 1.049 128 K CA 0.815 56.925 56.287 -0.296 0.000 0.979 128 K CB -0.353 32.005 32.500 -0.236 0.000 0.773 128 K HN 0.665 nan 8.250 nan 0.000 0.474 129 A N 1.801 124.436 122.820 -0.309 0.000 2.024 129 A HA -0.112 4.209 4.320 0.001 0.000 0.220 129 A C 1.960 179.340 177.584 -0.341 0.000 1.164 129 A CA 1.324 53.177 52.037 -0.306 0.000 0.643 129 A CB -0.759 18.105 19.000 -0.227 0.000 0.806 129 A HN 0.439 nan 8.150 nan 0.000 0.451 130 I N -3.149 117.224 120.570 -0.329 0.000 3.793 130 I HA 0.286 4.456 4.170 0.001 0.000 0.315 130 I C -0.254 175.771 176.117 -0.152 0.000 1.275 130 I CA -0.190 60.998 61.300 -0.187 0.000 1.214 130 I CB -0.118 37.651 38.000 -0.384 0.000 1.018 130 I HN -0.007 nan 8.210 nan 0.000 0.439 131 L N 2.110 123.080 121.223 -0.420 0.000 2.281 131 L HA 0.449 4.790 4.340 0.001 0.000 0.285 131 L C -0.904 175.676 176.870 -0.485 0.000 1.074 131 L CA -0.149 54.447 54.840 -0.407 0.000 0.817 131 L CB 0.413 41.975 42.059 -0.828 0.000 1.168 131 L HN 0.011 nan 8.230 nan 0.000 0.434 132 F N 3.217 123.232 119.950 0.107 0.000 2.579 132 F HA 0.594 5.121 4.527 0.000 0.000 0.324 132 F C -0.092 175.900 175.800 0.322 0.000 1.058 132 F CA -0.706 57.415 58.000 0.202 0.000 0.944 132 F CB 1.839 40.991 39.000 0.252 0.000 1.245 132 F HN 0.178 nan 8.300 nan 0.000 0.477 133 L N 4.189 125.726 121.223 0.524 0.000 2.319 133 L HA 0.424 4.764 4.340 0.001 0.000 0.281 133 L C -2.546 174.556 176.870 0.386 0.000 1.005 133 L CA -1.953 53.127 54.840 0.399 0.000 0.828 133 L CB 2.026 44.343 42.059 0.429 0.000 1.227 133 L HN 0.254 nan 8.230 nan 0.000 0.415 134 P HA 0.271 nan 4.420 nan 0.000 0.287 134 P C -1.004 176.412 177.300 0.192 0.000 1.307 134 P CA -0.131 63.122 63.100 0.254 0.000 0.777 134 P CB 0.766 32.594 31.700 0.213 0.000 0.883 135 L N 6.224 127.572 121.223 0.208 0.000 2.307 135 L HA 0.474 4.814 4.340 0.001 0.000 0.284 135 L C -2.027 174.897 176.870 0.091 0.000 1.023 135 L CA -2.918 52.007 54.840 0.141 0.000 0.810 135 L CB 1.660 43.816 42.059 0.161 0.000 1.231 135 L HN 0.138 nan 8.230 nan 0.000 0.423 136 P HA -0.022 nan 4.420 nan 0.000 0.264 136 P C -0.011 177.292 177.300 0.006 0.000 1.183 136 P CA 0.083 63.201 63.100 0.030 0.000 0.763 136 P CB 0.926 32.636 31.700 0.015 0.000 0.807 137 V N 0.000 119.910 119.914 -0.007 0.000 2.409 137 V HA 0.000 4.120 4.120 0.001 0.000 0.244 137 V CA 0.000 62.273 62.300 -0.044 0.000 1.235 137 V CB 0.000 31.789 31.823 -0.056 0.000 1.184 137 V HN 0.000 nan 8.190 nan 0.000 0.556