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 3fjj_1_A DATA FIRST_RESID 1 DATA SEQUENCE FNLPPGNYKK PKLLYCSNGG HFLRILPDGT VDGTRDRSDQ HIQLQLSAES DATA SEQUENCE VGEVYIKSTE TGQYLAMDTD GLLYGSQTPN EEVLFLERLE 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 0.000 175.827 175.800 0.045 0.000 0.967 1 F CA 0.000 58.027 58.000 0.045 0.000 1.383 1 F CB 0.000 39.020 39.000 0.034 0.000 1.145 2 N N 3.230 121.948 118.700 0.030 0.000 2.411 2 N HA 0.411 5.151 4.740 -0.001 0.000 0.259 2 N C -0.493 174.949 175.510 -0.113 0.000 1.103 2 N CA 0.197 53.236 53.050 -0.018 0.000 0.954 2 N CB 1.362 39.866 38.487 0.029 0.000 1.085 2 N HN 0.308 nan 8.380 nan 0.000 0.485 3 L N 3.826 124.945 121.223 -0.173 0.000 2.334 3 L HA 0.538 4.878 4.340 -0.001 0.000 0.275 3 L C -1.835 174.977 176.870 -0.097 0.000 1.036 3 L CA -1.842 52.883 54.840 -0.191 0.000 0.807 3 L CB 1.357 43.248 42.059 -0.281 0.000 1.231 3 L HN 0.256 nan 8.230 nan 0.000 0.438 4 P HA 0.296 nan 4.420 nan 0.000 0.276 4 P C -2.526 174.732 177.300 -0.069 0.000 1.244 4 P CA -1.091 61.975 63.100 -0.056 0.000 0.801 4 P CB 0.182 31.858 31.700 -0.040 0.000 1.006 5 P HA 0.187 nan 4.420 nan 0.000 0.342 5 P C 0.328 177.564 177.300 -0.107 0.000 1.369 5 P CA 0.333 63.391 63.100 -0.071 0.000 0.800 5 P CB -0.433 31.239 31.700 -0.048 0.000 1.884 6 G N 0.026 108.764 108.800 -0.104 0.000 2.916 6 G HA2 -0.137 3.823 3.960 -0.001 0.000 0.533 6 G HA3 -0.137 3.823 3.960 -0.001 0.000 0.533 6 G C -0.438 174.307 174.900 -0.258 0.000 1.516 6 G CA 0.108 45.125 45.100 -0.137 0.000 0.944 6 G HN 1.091 nan 8.290 nan 0.000 0.555 7 N N -2.311 116.216 118.700 -0.289 0.000 3.167 7 N HA 0.680 5.420 4.740 -0.001 0.000 0.323 7 N C -0.120 175.097 175.510 -0.489 0.000 1.478 7 N CA -0.877 51.894 53.050 -0.465 0.000 0.753 7 N CB 0.573 38.938 38.487 -0.202 0.000 1.721 7 N HN 0.476 nan 8.380 nan 0.000 0.618 8 Y N -1.053 119.270 120.300 0.038 0.000 2.607 8 Y HA 0.458 5.007 4.550 -0.001 0.000 0.266 8 Y C 1.160 177.077 175.900 0.029 0.000 1.178 8 Y CA -0.572 57.552 58.100 0.041 0.000 1.226 8 Y CB 0.084 38.577 38.460 0.056 0.000 1.144 8 Y HN 0.438 nan 8.280 nan 0.000 0.528 9 K N 0.878 121.333 120.400 0.091 0.000 2.097 9 K HA -0.068 4.251 4.320 -0.001 0.000 0.206 9 K C 0.387 177.019 176.600 0.053 0.000 1.049 9 K CA 1.243 57.569 56.287 0.064 0.000 0.933 9 K CB 0.141 32.657 32.500 0.028 0.000 0.717 9 K HN 0.236 nan 8.250 nan 0.000 0.442 10 K N 0.252 120.680 120.400 0.046 0.000 2.350 10 K HA 0.320 4.639 4.320 -0.001 0.000 0.241 10 K C -2.677 173.948 176.600 0.042 0.000 0.994 10 K CA -2.287 54.019 56.287 0.032 0.000 0.839 10 K CB 1.699 34.208 32.500 0.015 0.000 1.244 10 K HN -0.165 nan 8.250 nan 0.000 0.443 11 P HA 0.151 nan 4.420 nan 0.000 0.274 11 P C -1.075 176.236 177.300 0.019 0.000 1.246 11 P CA -0.246 62.864 63.100 0.017 0.000 0.795 11 P CB 0.822 32.517 31.700 -0.008 0.000 1.006 12 K N 0.724 121.137 120.400 0.022 0.000 2.495 12 K HA 0.555 4.875 4.320 -0.001 0.000 0.268 12 K C -0.542 176.076 176.600 0.029 0.000 1.008 12 K CA -0.904 55.404 56.287 0.035 0.000 0.882 12 K CB 1.622 34.165 32.500 0.071 0.000 1.443 12 K HN 0.419 nan 8.250 nan 0.000 0.447 13 L N 1.929 123.189 121.223 0.063 0.000 2.307 13 L HA 0.478 4.818 4.340 -0.001 0.000 0.284 13 L C -0.148 176.884 176.870 0.271 0.000 1.023 13 L CA -0.851 54.051 54.840 0.103 0.000 0.810 13 L CB 0.955 43.005 42.059 -0.015 0.000 1.231 13 L HN 0.277 nan 8.230 nan 0.000 0.423 14 L N 4.131 125.530 121.223 0.293 0.000 2.288 14 L HA 0.268 4.608 4.340 -0.001 0.000 0.283 14 L C -0.667 176.555 176.870 0.587 0.000 1.072 14 L CA -0.422 54.620 54.840 0.336 0.000 0.862 14 L CB 0.280 42.340 42.059 0.002 0.000 1.245 14 L HN 0.482 nan 8.230 nan 0.000 0.432 15 Y N 3.706 124.272 120.300 0.442 0.000 2.359 15 Y HA 0.173 4.722 4.550 -0.001 0.000 0.334 15 Y C 0.083 176.048 175.900 0.108 0.000 1.058 15 Y CA -0.291 57.926 58.100 0.195 0.000 1.244 15 Y CB 1.008 39.547 38.460 0.131 0.000 1.187 15 Y HN 0.549 nan 8.280 nan 0.000 0.510 16 C N 5.893 124.822 119.300 -0.618 0.000 2.285 16 C HA 0.271 4.731 4.460 -0.001 0.000 0.335 16 C C 1.525 175.971 174.990 -0.907 0.000 1.267 16 C CA -0.120 58.386 59.018 -0.854 0.000 1.762 16 C CB -0.177 27.086 27.740 -0.794 0.000 2.365 16 C HN 1.055 nan 8.230 nan 0.000 0.527 17 S N 3.315 118.674 115.700 -0.569 0.000 2.555 17 S HA -0.099 4.371 4.470 -0.001 0.000 0.230 17 S C 1.810 176.231 174.600 -0.299 0.000 0.978 17 S CA 1.308 59.326 58.200 -0.304 0.000 0.934 17 S CB -0.499 62.675 63.200 -0.043 0.000 0.766 17 S HN 0.923 nan 8.310 nan 0.000 0.533 18 N N 1.360 119.837 118.700 -0.371 0.000 2.106 18 N HA -0.010 4.729 4.740 -0.001 0.000 0.188 18 N C 1.340 176.738 175.510 -0.186 0.000 1.029 18 N CA 1.793 54.687 53.050 -0.261 0.000 0.848 18 N CB -0.427 37.894 38.487 -0.278 0.000 1.007 18 N HN 0.362 nan 8.380 nan 0.000 0.423 19 G N -2.892 105.793 108.800 -0.191 0.000 3.651 19 G HA2 0.378 4.337 3.960 -0.001 0.000 0.267 19 G HA3 0.378 4.337 3.960 -0.001 0.000 0.267 19 G C 0.589 175.317 174.900 -0.286 0.000 1.009 19 G CA 0.190 45.228 45.100 -0.103 0.000 0.866 19 G HN 0.581 nan 8.290 nan 0.000 0.488 20 G N 0.051 108.559 108.800 -0.486 0.000 2.143 20 G HA2 -0.263 3.697 3.960 -0.001 0.000 0.248 20 G HA3 -0.263 3.697 3.960 -0.001 0.000 0.248 20 G C 0.105 174.510 174.900 -0.825 0.000 0.991 20 G CA 0.354 45.033 45.100 -0.701 0.000 0.689 20 G HN 0.716 nan 8.290 nan 0.000 0.522 21 H N -1.016 117.697 119.070 -0.596 0.000 2.505 21 H HA 0.625 5.181 4.556 -0.000 0.000 0.351 21 H C 0.072 175.118 175.328 -0.470 0.000 1.151 21 H CA -0.074 55.721 56.048 -0.422 0.000 1.339 21 H CB 0.553 30.197 29.762 -0.196 0.000 1.483 21 H HN 0.121 nan 8.280 nan 0.000 0.558 22 F N 1.461 121.505 119.950 0.156 0.000 2.404 22 F HA 0.163 4.690 4.527 -0.001 0.000 0.339 22 F C 0.018 175.909 175.800 0.151 0.000 1.105 22 F CA -0.932 57.169 58.000 0.168 0.000 1.087 22 F CB 0.661 39.751 39.000 0.150 0.000 1.143 22 F HN 0.297 nan 8.300 nan 0.000 0.491 23 L N 4.452 125.868 121.223 0.322 0.000 2.455 23 L HA 0.264 4.604 4.340 -0.001 0.000 0.272 23 L C -0.071 176.875 176.870 0.126 0.000 1.174 23 L CA 0.345 55.282 54.840 0.162 0.000 0.869 23 L CB 0.089 42.152 42.059 0.005 0.000 1.130 23 L HN 0.699 nan 8.230 nan 0.000 0.474 24 R N 5.332 125.886 120.500 0.089 0.000 2.575 24 R HA 0.604 4.944 4.340 -0.001 0.000 0.293 24 R C -1.525 174.799 176.300 0.040 0.000 0.983 24 R CA -0.620 55.532 56.100 0.087 0.000 0.887 24 R CB 1.073 31.445 30.300 0.120 0.000 1.184 24 R HN 0.731 nan 8.270 nan 0.000 0.445 25 I N 6.453 127.045 120.570 0.037 0.000 2.390 25 I HA 0.243 4.413 4.170 -0.001 0.000 0.283 25 I C -0.143 175.945 176.117 -0.048 0.000 1.016 25 I CA -0.652 60.646 61.300 -0.002 0.000 1.151 25 I CB 1.416 39.409 38.000 -0.011 0.000 1.293 25 I HN 0.444 nan 8.210 nan 0.000 0.458 26 L N 7.557 128.715 121.223 -0.108 0.000 2.453 26 L HA 0.227 4.567 4.340 -0.001 0.000 0.261 26 L C -1.253 175.470 176.870 -0.246 0.000 1.179 26 L CA -1.348 53.322 54.840 -0.282 0.000 0.813 26 L CB 0.414 42.366 42.059 -0.178 0.000 1.110 26 L HN 0.304 nan 8.230 nan 0.000 0.466 27 P HA -0.190 nan 4.420 nan 0.000 0.217 27 P C 0.591 177.850 177.300 -0.069 0.000 1.148 27 P CA 1.192 64.198 63.100 -0.157 0.000 0.828 27 P CB 0.001 31.619 31.700 -0.136 0.000 0.783 28 D N -1.933 118.427 120.400 -0.068 0.000 2.363 28 D HA 0.055 4.695 4.640 -0.001 0.000 0.226 28 D C 1.403 177.708 176.300 0.008 0.000 1.020 28 D CA 0.713 54.700 54.000 -0.022 0.000 0.892 28 D CB -0.964 39.824 40.800 -0.021 0.000 0.900 28 D HN 0.254 nan 8.370 nan 0.000 0.531 29 G N -0.850 107.956 108.800 0.011 0.000 2.175 29 G HA2 -0.255 3.705 3.960 -0.001 0.000 0.244 29 G HA3 -0.255 3.705 3.960 -0.001 0.000 0.244 29 G C 0.450 175.393 174.900 0.070 0.000 0.982 29 G CA 0.225 45.363 45.100 0.065 0.000 0.641 29 G HN 0.470 nan 8.290 nan 0.000 0.527 30 T N 0.814 115.383 114.554 0.026 0.000 2.919 30 T HA 0.490 4.839 4.350 -0.001 0.000 0.302 30 T C 0.245 174.955 174.700 0.016 0.000 1.031 30 T CA 0.401 62.515 62.100 0.023 0.000 1.127 30 T CB 2.059 70.925 68.868 -0.002 0.000 0.952 30 T HN 0.586 nan 8.240 nan 0.000 0.540 31 V N 4.519 124.448 119.914 0.025 0.000 2.588 31 V HA 0.615 4.734 4.120 -0.001 0.000 0.304 31 V C -0.495 175.601 176.094 0.003 0.000 1.042 31 V CA -0.806 61.501 62.300 0.012 0.000 0.877 31 V CB 1.913 33.744 31.823 0.013 0.000 0.996 31 V HN 1.102 nan 8.190 nan 0.000 0.425 32 D N 2.861 123.262 120.400 0.003 0.000 3.103 32 D HA 0.643 5.283 4.640 -0.001 0.000 0.337 32 D C -0.219 176.086 176.300 0.009 0.000 1.356 32 D CA -0.156 53.837 54.000 -0.012 0.000 0.951 32 D CB 1.388 42.175 40.800 -0.020 0.000 1.438 32 D HN 0.754 nan 8.370 nan 0.000 0.562 33 G N -1.838 106.948 108.800 -0.024 0.000 2.574 33 G HA2 0.581 4.540 3.960 -0.001 0.000 0.299 33 G HA3 0.581 4.540 3.960 -0.001 0.000 0.299 33 G C -1.366 173.630 174.900 0.159 0.000 1.298 33 G CA -0.521 44.609 45.100 0.050 0.000 0.952 33 G HN 0.572 nan 8.290 nan 0.000 0.477 34 T N -0.829 113.915 114.554 0.317 0.000 2.923 34 T HA 0.405 4.755 4.350 -0.001 0.000 0.311 34 T C 0.542 175.429 174.700 0.311 0.000 1.183 34 T CA -0.658 61.647 62.100 0.342 0.000 1.020 34 T CB 1.610 70.616 68.868 0.230 0.000 1.165 34 T HN 0.400 nan 8.240 nan 0.000 0.482 35 R N 1.252 121.845 120.500 0.155 0.000 2.317 35 R HA 0.114 4.454 4.340 -0.001 0.000 0.208 35 R C -0.167 176.284 176.300 0.251 0.000 0.914 35 R CA -0.136 56.002 56.100 0.063 0.000 1.060 35 R CB 0.115 30.337 30.300 -0.130 0.000 1.015 35 R HN 0.518 nan 8.270 nan 0.000 0.498 36 D N 1.395 121.932 120.400 0.228 0.000 2.359 36 D HA 0.010 4.649 4.640 -0.001 0.000 0.250 36 D C 0.773 177.162 176.300 0.147 0.000 1.264 36 D CA 0.119 54.218 54.000 0.165 0.000 0.911 36 D CB 0.601 41.467 40.800 0.110 0.000 1.056 36 D HN -0.039 nan 8.370 nan 0.000 0.499 37 R N 1.685 122.254 120.500 0.114 0.000 2.237 37 R HA -0.078 4.262 4.340 -0.001 0.000 0.219 37 R C 1.758 177.997 176.300 -0.102 0.000 1.080 37 R CA 1.047 57.101 56.100 -0.076 0.000 0.995 37 R CB -0.024 30.256 30.300 -0.034 0.000 0.875 37 R HN 0.440 nan 8.270 nan 0.000 0.462 38 S N -0.037 115.643 115.700 -0.034 0.000 2.558 38 S HA -0.044 4.425 4.470 -0.001 0.000 0.217 38 S C 0.608 175.177 174.600 -0.051 0.000 0.975 38 S CA -0.315 57.858 58.200 -0.044 0.000 0.912 38 S CB 0.039 63.228 63.200 -0.018 0.000 0.776 38 S HN 0.125 nan 8.310 nan 0.000 0.526 39 D N 1.597 121.977 120.400 -0.033 0.000 2.488 39 D HA -0.010 4.630 4.640 -0.001 0.000 0.238 39 D C 0.393 176.632 176.300 -0.102 0.000 1.138 39 D CA 0.264 54.250 54.000 -0.024 0.000 0.873 39 D CB 0.727 41.556 40.800 0.047 0.000 1.183 39 D HN 0.234 nan 8.370 nan 0.000 0.458 40 Q N 2.129 121.811 119.800 -0.197 0.000 2.360 40 Q HA -0.027 4.313 4.340 -0.001 0.000 0.202 40 Q C 0.313 176.033 176.000 -0.467 0.000 0.915 40 Q CA 0.509 56.111 55.803 -0.336 0.000 0.943 40 Q CB 0.098 28.597 28.738 -0.399 0.000 1.064 40 Q HN 0.582 nan 8.270 nan 0.000 0.511 41 H N -0.603 118.458 119.070 -0.016 0.000 2.592 41 H HA 0.197 4.752 4.556 -0.001 0.000 0.279 41 H C 1.500 176.822 175.328 -0.011 0.000 1.089 41 H CA -0.063 55.978 56.048 -0.013 0.000 1.150 41 H CB 0.359 30.121 29.762 0.000 0.000 1.575 41 H HN 0.173 nan 8.280 nan 0.000 0.547 42 I N -2.162 118.427 120.570 0.032 0.000 3.956 42 I HA 0.194 4.364 4.170 -0.001 0.000 0.333 42 I C -0.322 175.778 176.117 -0.028 0.000 1.302 42 I CA -0.278 61.036 61.300 0.023 0.000 1.122 42 I CB 0.299 38.300 38.000 0.000 0.000 1.013 42 I HN -0.108 nan 8.210 nan 0.000 0.405 43 Q N 2.986 122.754 119.800 -0.053 0.000 2.307 43 Q HA 0.583 4.922 4.340 -0.001 0.000 0.259 43 Q C -0.920 175.055 176.000 -0.041 0.000 0.998 43 Q CA 0.555 56.322 55.803 -0.059 0.000 0.923 43 Q CB 1.381 30.076 28.738 -0.072 0.000 1.196 43 Q HN 0.440 nan 8.270 nan 0.000 0.416 44 L N 1.947 123.149 121.223 -0.036 0.000 2.346 44 L HA 0.544 4.883 4.340 -0.001 0.000 0.274 44 L C -0.359 176.492 176.870 -0.031 0.000 1.007 44 L CA -1.253 53.559 54.840 -0.046 0.000 0.818 44 L CB 1.903 43.922 42.059 -0.068 0.000 1.284 44 L HN 0.426 nan 8.230 nan 0.000 0.424 45 Q N 2.470 122.245 119.800 -0.042 0.000 2.333 45 Q HA 0.589 4.929 4.340 -0.001 0.000 0.265 45 Q C -1.560 174.436 176.000 -0.005 0.000 0.989 45 Q CA -0.313 55.482 55.803 -0.014 0.000 0.842 45 Q CB 1.695 30.413 28.738 -0.034 0.000 1.262 45 Q HN 0.439 nan 8.270 nan 0.000 0.451 46 L N 2.335 123.592 121.223 0.057 0.000 2.344 46 L HA 0.801 5.141 4.340 -0.001 0.000 0.272 46 L C -0.396 176.440 176.870 -0.057 0.000 1.035 46 L CA 0.017 54.876 54.840 0.032 0.000 0.807 46 L CB 2.004 44.154 42.059 0.152 0.000 1.237 46 L HN 0.895 nan 8.230 nan 0.000 0.442 47 S N 0.461 116.018 115.700 -0.238 0.000 2.550 47 S HA 0.915 5.385 4.470 -0.001 0.000 0.270 47 S C -0.956 173.415 174.600 -0.382 0.000 1.145 47 S CA -0.685 57.334 58.200 -0.302 0.000 0.852 47 S CB 1.416 64.613 63.200 -0.005 0.000 1.119 47 S HN 0.798 nan 8.310 nan 0.000 0.465 48 A N 0.680 123.277 122.820 -0.371 0.000 2.293 48 A HA 0.815 5.135 4.320 -0.001 0.000 0.302 48 A C 0.572 178.170 177.584 0.023 0.000 1.119 48 A CA -0.254 51.662 52.037 -0.201 0.000 0.823 48 A CB 1.002 19.964 19.000 -0.063 0.000 1.097 48 A HN 0.970 nan 8.150 nan 0.000 0.491 49 E N 0.615 120.793 120.200 -0.036 0.000 3.018 49 E HA 0.310 4.659 4.350 -0.001 0.000 0.293 49 E C 0.489 177.109 176.600 0.033 0.000 0.886 49 E CA 0.620 57.036 56.400 0.027 0.000 1.132 49 E CB -0.032 29.584 29.700 -0.141 0.000 2.610 49 E HN 0.556 nan 8.360 nan 0.000 0.572 50 S N -0.030 115.677 115.700 0.012 0.000 2.669 50 S HA 0.370 4.840 4.470 -0.001 0.000 0.270 50 S C -0.463 174.191 174.600 0.089 0.000 1.225 50 S CA -0.609 57.623 58.200 0.052 0.000 0.991 50 S CB 1.205 64.431 63.200 0.043 0.000 0.987 50 S HN 0.256 nan 8.310 nan 0.000 0.552 51 V N 1.817 121.816 119.914 0.142 0.000 2.617 51 V HA 0.328 4.448 4.120 -0.001 0.000 0.304 51 V C 1.525 177.753 176.094 0.224 0.000 1.040 51 V CA 1.369 63.788 62.300 0.199 0.000 1.149 51 V CB -0.259 31.728 31.823 0.272 0.000 0.914 51 V HN 1.258 nan 8.190 nan 0.000 0.487 52 G N 3.623 112.488 108.800 0.108 0.000 2.205 52 G HA2 -0.217 3.743 3.960 -0.001 0.000 0.261 52 G HA3 -0.217 3.743 3.960 -0.001 0.000 0.261 52 G C 0.018 174.956 174.900 0.063 0.000 0.980 52 G CA 0.267 45.376 45.100 0.016 0.000 0.632 52 G HN 0.713 nan 8.290 nan 0.000 0.533 53 E N 0.023 120.255 120.200 0.052 0.000 2.179 53 E HA 0.594 4.944 4.350 -0.001 0.000 0.275 53 E C 0.148 176.697 176.600 -0.085 0.000 0.945 53 E CA -0.398 55.993 56.400 -0.015 0.000 0.792 53 E CB 2.633 32.289 29.700 -0.073 0.000 1.125 53 E HN 0.801 nan 8.360 nan 0.000 0.397 54 V N -0.188 119.681 119.914 -0.076 0.000 3.040 54 V HA 0.558 4.678 4.120 -0.001 0.000 0.312 54 V C -1.389 174.618 176.094 -0.145 0.000 1.115 54 V CA -0.949 61.274 62.300 -0.128 0.000 0.998 54 V CB 1.088 32.922 31.823 0.018 0.000 1.042 54 V HN 0.550 nan 8.190 nan 0.000 0.433 55 Y N 1.785 122.102 120.300 0.027 0.000 2.409 55 Y HA 0.775 5.325 4.550 -0.001 0.000 0.339 55 Y C 0.092 176.012 175.900 0.033 0.000 1.033 55 Y CA -0.913 57.258 58.100 0.118 0.000 1.094 55 Y CB 2.016 40.562 38.460 0.144 0.000 1.210 55 Y HN 0.567 nan 8.280 nan 0.000 0.456 56 I N 4.082 124.770 120.570 0.197 0.000 2.448 56 I HA 0.351 4.521 4.170 -0.001 0.000 0.281 56 I C -0.938 175.160 176.117 -0.032 0.000 1.027 56 I CA -0.638 60.654 61.300 -0.013 0.000 1.111 56 I CB 1.001 38.881 38.000 -0.200 0.000 1.236 56 I HN 0.475 nan 8.210 nan 0.000 0.452 57 K N 3.715 124.051 120.400 -0.106 0.000 2.259 57 K HA 0.461 4.781 4.320 -0.001 0.000 0.249 57 K C -0.302 176.213 176.600 -0.143 0.000 0.942 57 K CA -0.757 55.405 56.287 -0.209 0.000 0.816 57 K CB 2.393 34.664 32.500 -0.382 0.000 1.155 57 K HN 0.463 nan 8.250 nan 0.000 0.428 58 S N 0.854 116.479 115.700 -0.125 0.000 2.505 58 S HA 0.003 4.472 4.470 -0.001 0.000 0.276 58 S C 1.165 175.722 174.600 -0.071 0.000 1.274 58 S CA -0.355 57.807 58.200 -0.063 0.000 1.053 58 S CB 0.432 63.622 63.200 -0.015 0.000 0.919 58 S HN 0.697 nan 8.310 nan 0.000 0.490 59 T N 1.869 116.389 114.554 -0.055 0.000 3.023 59 T HA 0.012 4.361 4.350 -0.001 0.000 0.266 59 T C 1.398 176.073 174.700 -0.043 0.000 1.093 59 T CA 0.931 62.996 62.100 -0.057 0.000 1.129 59 T CB -0.249 68.588 68.868 -0.052 0.000 0.899 59 T HN 0.647 nan 8.240 nan 0.000 0.491 60 E N 2.198 122.384 120.200 -0.024 0.000 2.076 60 E HA -0.060 4.289 4.350 -0.001 0.000 0.190 60 E C 2.191 178.808 176.600 0.030 0.000 0.979 60 E CA 1.714 58.109 56.400 -0.008 0.000 0.807 60 E CB -0.340 29.347 29.700 -0.023 0.000 0.761 60 E HN 0.716 nan 8.360 nan 0.000 0.454 61 T N -4.624 109.956 114.554 0.043 0.000 2.985 61 T HA 0.341 4.691 4.350 -0.001 0.000 0.254 61 T C 1.497 176.191 174.700 -0.011 0.000 1.021 61 T CA 0.464 62.584 62.100 0.033 0.000 0.957 61 T CB 0.501 69.400 68.868 0.051 0.000 1.047 61 T HN 0.299 nan 8.240 nan 0.000 0.511 62 G N 1.469 110.237 108.800 -0.054 0.000 2.184 62 G HA2 -0.271 3.689 3.960 -0.001 0.000 0.264 62 G HA3 -0.271 3.689 3.960 -0.001 0.000 0.264 62 G C -0.075 174.734 174.900 -0.152 0.000 0.975 62 G CA 0.326 45.358 45.100 -0.114 0.000 0.642 62 G HN 0.704 nan 8.290 nan 0.000 0.536 63 Q N -0.967 118.784 119.800 -0.082 0.000 2.382 63 Q HA 0.571 4.910 4.340 -0.001 0.000 0.229 63 Q C -0.490 175.452 176.000 -0.097 0.000 1.006 63 Q CA -0.268 55.526 55.803 -0.015 0.000 0.916 63 Q CB 0.626 29.380 28.738 0.027 0.000 1.235 63 Q HN 0.400 nan 8.270 nan 0.000 0.512 64 Y N 0.355 120.640 120.300 -0.024 0.000 2.360 64 Y HA 0.285 4.834 4.550 -0.001 0.000 0.337 64 Y C -0.158 175.705 175.900 -0.061 0.000 1.039 64 Y CA -1.010 57.081 58.100 -0.015 0.000 1.109 64 Y CB 0.829 39.301 38.460 0.021 0.000 1.201 64 Y HN 0.475 nan 8.280 nan 0.000 0.458 65 L N 3.093 124.383 121.223 0.112 0.000 2.453 65 L HA 0.575 4.915 4.340 -0.001 0.000 0.272 65 L C -0.219 176.731 176.870 0.132 0.000 1.182 65 L CA 0.303 55.157 54.840 0.024 0.000 0.858 65 L CB -0.163 41.842 42.059 -0.090 0.000 1.120 65 L HN 0.753 nan 8.230 nan 0.000 0.474 66 A N 6.215 128.989 122.820 -0.078 0.000 2.606 66 A HA 0.704 5.024 4.320 -0.001 0.000 0.293 66 A C -1.225 176.362 177.584 0.004 0.000 1.082 66 A CA -0.661 51.284 52.037 -0.154 0.000 0.685 66 A CB 1.367 19.914 19.000 -0.756 0.000 1.284 66 A HN 0.775 nan 8.150 nan 0.000 0.408 67 M N 2.487 122.231 119.600 0.239 0.000 2.190 67 M HA 0.426 4.906 4.480 -0.001 0.000 0.312 67 M C -0.922 175.656 176.300 0.462 0.000 0.990 67 M CA -0.601 54.929 55.300 0.383 0.000 0.927 67 M CB 1.265 34.119 32.600 0.424 0.000 1.571 67 M HN 0.980 nan 8.290 nan 0.000 0.427 68 D N 2.165 122.841 120.400 0.460 0.000 2.414 68 D HA 0.055 4.695 4.640 -0.001 0.000 0.259 68 D C 0.733 177.185 176.300 0.253 0.000 1.269 68 D CA -0.147 54.039 54.000 0.310 0.000 1.028 68 D CB 0.330 41.165 40.800 0.059 0.000 1.093 68 D HN 0.612 nan 8.370 nan 0.000 0.545 69 T N -1.644 113.033 114.554 0.204 0.000 2.897 69 T HA -0.131 4.218 4.350 -0.001 0.000 0.271 69 T C 0.535 175.332 174.700 0.162 0.000 1.084 69 T CA 1.276 63.504 62.100 0.214 0.000 1.123 69 T CB -0.416 68.549 68.868 0.162 0.000 0.865 69 T HN 0.333 nan 8.240 nan 0.000 0.496 70 D N -0.403 120.031 120.400 0.056 0.000 2.363 70 D HA 0.272 4.912 4.640 -0.001 0.000 0.214 70 D C 1.403 177.500 176.300 -0.339 0.000 1.093 70 D CA 0.661 54.626 54.000 -0.057 0.000 0.837 70 D CB 0.271 41.038 40.800 -0.055 0.000 0.948 70 D HN 0.521 nan 8.370 nan 0.000 0.507 71 G N 1.142 109.738 108.800 -0.340 0.000 2.143 71 G HA2 -0.268 3.691 3.960 -0.001 0.000 0.249 71 G HA3 -0.268 3.691 3.960 -0.001 0.000 0.249 71 G C 0.201 174.973 174.900 -0.214 0.000 0.981 71 G CA -0.210 44.545 45.100 -0.575 0.000 0.665 71 G HN 0.314 nan 8.290 nan 0.000 0.528 72 L N 0.764 121.952 121.223 -0.059 0.000 2.292 72 L HA 0.529 4.869 4.340 -0.001 0.000 0.284 72 L C 1.142 178.114 176.870 0.169 0.000 1.065 72 L CA -0.897 53.956 54.840 0.023 0.000 0.806 72 L CB 1.133 43.201 42.059 0.014 0.000 1.175 72 L HN 0.035 nan 8.230 nan 0.000 0.431 73 L N 4.238 125.544 121.223 0.138 0.000 2.397 73 L HA 0.301 4.641 4.340 -0.001 0.000 0.271 73 L C -0.544 176.467 176.870 0.234 0.000 1.148 73 L CA -0.149 54.791 54.840 0.168 0.000 0.825 73 L CB 0.414 42.514 42.059 0.068 0.000 1.117 73 L HN 0.523 nan 8.230 nan 0.000 0.456 74 Y N 0.309 120.653 120.300 0.074 0.000 2.638 74 Y HA 0.707 5.257 4.550 -0.001 0.000 0.335 74 Y C -0.261 175.685 175.900 0.076 0.000 1.155 74 Y CA -1.507 56.627 58.100 0.056 0.000 1.046 74 Y CB 1.135 39.625 38.460 0.051 0.000 1.303 74 Y HN 0.459 nan 8.280 nan 0.000 0.460 75 G N 1.194 110.039 108.800 0.075 0.000 2.320 75 G HA2 0.438 4.397 3.960 -0.001 0.000 0.300 75 G HA3 0.438 4.397 3.960 -0.001 0.000 0.300 75 G C -1.008 173.937 174.900 0.074 0.000 1.126 75 G CA -0.486 44.613 45.100 -0.002 0.000 0.896 75 G HN 0.703 nan 8.290 nan 0.000 0.436 76 S N 1.328 117.017 115.700 -0.018 0.000 2.525 76 S HA 0.236 4.705 4.470 -0.001 0.000 0.290 76 S C 1.145 175.866 174.600 0.202 0.000 1.152 76 S CA -0.684 57.602 58.200 0.142 0.000 1.072 76 S CB 1.405 64.630 63.200 0.040 0.000 1.027 76 S HN 0.559 nan 8.310 nan 0.000 0.500 77 Q N 1.689 121.596 119.800 0.178 0.000 2.230 77 Q HA 0.043 4.382 4.340 -0.001 0.000 0.202 77 Q C 0.841 176.956 176.000 0.192 0.000 0.963 77 Q CA 0.899 56.799 55.803 0.162 0.000 0.866 77 Q CB -0.128 28.674 28.738 0.107 0.000 0.931 77 Q HN 0.883 nan 8.270 nan 0.000 0.452 78 T N -1.552 113.066 114.554 0.106 0.000 2.906 78 T HA 0.531 4.880 4.350 -0.001 0.000 0.295 78 T C -2.865 171.631 174.700 -0.340 0.000 1.075 78 T CA -2.205 59.883 62.100 -0.020 0.000 1.005 78 T CB 2.717 71.577 68.868 -0.014 0.000 1.136 78 T HN -0.185 nan 8.240 nan 0.000 0.498 79 P HA 0.345 nan 4.420 nan 0.000 0.280 79 P C -1.212 175.915 177.300 -0.288 0.000 1.244 79 P CA -0.242 62.399 63.100 -0.765 0.000 0.784 79 P CB 0.646 31.917 31.700 -0.715 0.000 0.913 80 N N 1.087 119.668 118.700 -0.199 0.000 3.204 80 N HA 0.136 4.875 4.740 -0.001 0.000 0.285 80 N C 0.792 176.252 175.510 -0.083 0.000 1.536 80 N CA -0.725 52.270 53.050 -0.093 0.000 0.832 80 N CB 0.026 38.488 38.487 -0.042 0.000 1.645 80 N HN 0.191 nan 8.380 nan 0.000 0.586 81 E N -0.160 119.998 120.200 -0.070 0.000 2.333 81 E HA -0.171 4.179 4.350 -0.001 0.000 0.198 81 E C 0.156 176.674 176.600 -0.136 0.000 1.007 81 E CA 1.322 57.660 56.400 -0.103 0.000 0.845 81 E CB -0.498 29.142 29.700 -0.101 0.000 0.766 81 E HN 0.816 nan 8.360 nan 0.000 0.507 82 E N 0.620 120.772 120.200 -0.081 0.000 2.478 82 E HA -0.006 4.343 4.350 -0.001 0.000 0.194 82 E C 1.791 178.275 176.600 -0.193 0.000 1.045 82 E CA 0.722 57.079 56.400 -0.071 0.000 0.868 82 E CB 0.385 30.165 29.700 0.132 0.000 0.885 82 E HN 0.303 nan 8.360 nan 0.000 0.505 83 V N -1.454 118.353 119.914 -0.179 0.000 3.608 83 V HA 0.185 4.304 4.120 -0.001 0.000 0.269 83 V C 0.667 176.634 176.094 -0.212 0.000 1.245 83 V CA 0.041 62.277 62.300 -0.107 0.000 1.138 83 V CB -0.332 31.494 31.823 0.003 0.000 0.841 83 V HN 0.020 nan 8.190 nan 0.000 0.451 84 L N 1.396 122.370 121.223 -0.415 0.000 2.326 84 L HA 0.559 4.899 4.340 -0.001 0.000 0.278 84 L C -0.638 175.854 176.870 -0.630 0.000 1.092 84 L CA -0.197 54.379 54.840 -0.439 0.000 0.810 84 L CB 1.185 43.025 42.059 -0.364 0.000 1.153 84 L HN 0.164 nan 8.230 nan 0.000 0.439 85 F N 2.632 122.538 119.950 -0.072 0.000 2.563 85 F HA 0.466 4.993 4.527 -0.000 0.000 0.316 85 F C -0.196 175.624 175.800 0.033 0.000 1.076 85 F CA -0.717 57.298 58.000 0.024 0.000 0.921 85 F CB 1.675 40.750 39.000 0.124 0.000 1.209 85 F HN 0.136 nan 8.300 nan 0.000 0.462 86 L N 2.355 123.700 121.223 0.202 0.000 2.283 86 L HA 0.326 4.666 4.340 -0.001 0.000 0.287 86 L C 0.056 176.984 176.870 0.096 0.000 1.073 86 L CA -0.247 54.661 54.840 0.113 0.000 0.822 86 L CB 0.726 42.824 42.059 0.066 0.000 1.186 86 L HN 0.641 nan 8.230 nan 0.000 0.436 87 E N 5.248 125.483 120.200 0.058 0.000 2.130 87 E HA 0.309 4.658 4.350 -0.001 0.000 0.284 87 E C -0.803 175.718 176.600 -0.132 0.000 1.018 87 E CA -0.667 55.661 56.400 -0.120 0.000 0.817 87 E CB 0.719 30.457 29.700 0.062 0.000 1.078 87 E HN 0.453 nan 8.360 nan 0.000 0.396 88 R N 3.140 123.540 120.500 -0.167 0.000 2.837 88 R HA 0.385 4.725 4.340 -0.001 0.000 0.271 88 R C -0.719 175.559 176.300 -0.037 0.000 0.993 88 R CA -1.132 54.927 56.100 -0.069 0.000 0.931 88 R CB 1.069 31.395 30.300 0.044 0.000 1.206 88 R HN 0.520 nan 8.270 nan 0.000 0.474 89 L N 1.109 122.329 121.223 -0.005 0.000 2.436 89 L HA 0.344 4.684 4.340 -0.001 0.000 0.265 89 L C -0.328 176.605 176.870 0.105 0.000 1.168 89 L CA 0.321 55.182 54.840 0.035 0.000 0.815 89 L CB 0.645 42.715 42.059 0.019 0.000 1.109 89 L HN 0.583 nan 8.230 nan 0.000 0.462 90 E N 1.998 122.290 120.200 0.153 0.000 2.308 90 E HA 0.314 4.664 4.350 -0.001 0.000 0.275 90 E C -0.793 175.953 176.600 0.244 0.000 0.890 90 E CA -0.280 56.242 56.400 0.204 0.000 0.754 90 E CB 1.159 30.994 29.700 0.226 0.000 1.207 90 E HN 0.593 nan 8.360 nan 0.000 0.426 91 E N 2.676 122.994 120.200 0.197 0.000 2.539 91 E HA -0.331 4.018 4.350 -0.001 0.000 0.253 91 E C -0.636 176.061 176.600 0.163 0.000 1.145 91 E CA 0.806 57.323 56.400 0.195 0.000 0.738 91 E CB -1.513 28.366 29.700 0.298 0.000 1.308 91 E HN 0.789 nan 8.360 nan 0.000 0.409 92 N N -2.188 116.584 118.700 0.121 0.000 2.681 92 N HA -0.284 4.455 4.740 -0.001 0.000 0.250 92 N C 0.330 175.909 175.510 0.114 0.000 1.133 92 N CA 1.675 54.777 53.050 0.086 0.000 0.732 92 N CB -0.816 37.703 38.487 0.054 0.000 1.107 92 N HN 0.620 nan 8.380 nan 0.000 0.559 93 H N -2.641 116.402 119.070 -0.046 0.000 2.129 93 H HA 0.256 4.812 4.556 -0.001 0.000 0.165 93 H C -0.286 174.906 175.328 -0.227 0.000 0.928 93 H CA 0.252 56.176 56.048 -0.208 0.000 0.904 93 H CB 0.257 29.766 29.762 -0.421 0.000 0.940 93 H HN 0.168 nan 8.280 nan 0.000 0.394 94 Y N 0.829 121.119 120.300 -0.016 0.000 2.340 94 Y HA 0.390 4.939 4.550 -0.001 0.000 0.327 94 Y C 0.153 176.050 175.900 -0.005 0.000 1.321 94 Y CA -0.599 57.472 58.100 -0.048 0.000 1.433 94 Y CB 0.449 38.926 38.460 0.029 0.000 1.373 94 Y HN 0.150 nan 8.280 nan 0.000 0.538 95 N N -0.270 118.571 118.700 0.235 0.000 2.342 95 N HA 0.431 5.171 4.740 -0.001 0.000 0.293 95 N C -1.039 174.510 175.510 0.065 0.000 1.026 95 N CA -0.692 52.399 53.050 0.068 0.000 0.857 95 N CB 1.664 40.200 38.487 0.082 0.000 1.256 95 N HN 0.633 nan 8.380 nan 0.000 0.484 96 T N -1.456 113.018 114.554 -0.132 0.000 2.924 96 T HA 0.651 5.000 4.350 -0.001 0.000 0.291 96 T C -1.184 173.288 174.700 -0.380 0.000 1.045 96 T CA -0.607 61.504 62.100 0.019 0.000 1.015 96 T CB 0.979 69.995 68.868 0.248 0.000 1.103 96 T HN 0.281 nan 8.240 nan 0.000 0.496 97 Y N 0.374 120.833 120.300 0.265 0.000 2.327 97 Y HA 0.565 5.115 4.550 -0.001 0.000 0.325 97 Y C -0.239 175.792 175.900 0.217 0.000 0.999 97 Y CA -1.142 57.048 58.100 0.150 0.000 1.195 97 Y CB 1.294 39.674 38.460 -0.135 0.000 1.132 97 Y HN 0.582 nan 8.280 nan 0.000 0.455 98 I N 2.319 123.020 120.570 0.218 0.000 2.359 98 I HA 0.228 4.397 4.170 -0.001 0.000 0.294 98 I C 0.383 176.635 176.117 0.225 0.000 0.987 98 I CA -0.791 60.516 61.300 0.012 0.000 1.225 98 I CB 1.652 39.476 38.000 -0.293 0.000 1.366 98 I HN 0.558 nan 8.210 nan 0.000 0.466 99 S N 5.974 121.818 115.700 0.241 0.000 2.546 99 S HA -0.030 4.439 4.470 -0.001 0.000 0.290 99 S C 1.213 175.743 174.600 -0.117 0.000 1.262 99 S CA -0.053 58.158 58.200 0.018 0.000 1.083 99 S CB 0.386 63.724 63.200 0.230 0.000 0.859 99 S HN 0.769 nan 8.310 nan 0.000 0.495 100 K N 4.054 124.303 120.400 -0.252 0.000 2.026 100 K HA -0.160 4.159 4.320 -0.001 0.000 0.208 100 K C 2.035 178.496 176.600 -0.231 0.000 1.048 100 K CA 1.636 57.803 56.287 -0.200 0.000 0.929 100 K CB -0.274 32.097 32.500 -0.214 0.000 0.713 100 K HN 0.605 nan 8.250 nan 0.000 0.439 101 K N 0.380 120.600 120.400 -0.300 0.000 2.103 101 K HA -0.162 4.157 4.320 -0.001 0.000 0.207 101 K C 0.827 177.045 176.600 -0.637 0.000 1.048 101 K CA 1.672 57.694 56.287 -0.442 0.000 0.930 101 K CB -0.054 32.156 32.500 -0.483 0.000 0.716 101 K HN 0.387 nan 8.250 nan 0.000 0.444 102 H N -1.163 117.771 119.070 -0.226 0.000 2.469 102 H HA 0.363 4.919 4.556 -0.001 0.000 0.286 102 H C 0.946 176.053 175.328 -0.368 0.000 1.106 102 H CA 0.421 56.224 56.048 -0.408 0.000 1.055 102 H CB 0.595 29.985 29.762 -0.621 0.000 1.618 102 H HN 0.268 nan 8.280 nan 0.000 0.559 103 A N 1.587 124.296 122.820 -0.186 0.000 1.978 103 A HA -0.197 4.123 4.320 -0.001 0.000 0.220 103 A C 2.319 179.814 177.584 -0.148 0.000 1.170 103 A CA 1.639 53.585 52.037 -0.152 0.000 0.636 103 A CB -0.034 18.899 19.000 -0.112 0.000 0.810 103 A HN 0.407 nan 8.150 nan 0.000 0.448 104 E N 0.850 120.953 120.200 -0.161 0.000 2.338 104 E HA -0.168 4.181 4.350 -0.001 0.000 0.197 104 E C 1.105 177.627 176.600 -0.131 0.000 1.007 104 E CA 1.414 57.742 56.400 -0.120 0.000 0.849 104 E CB -0.377 29.254 29.700 -0.115 0.000 0.774 104 E HN 0.655 nan 8.360 nan 0.000 0.506 105 K N 0.371 120.617 120.400 -0.257 0.000 2.374 105 K HA 0.097 4.416 4.320 -0.001 0.000 0.196 105 K C -0.324 176.238 176.600 -0.063 0.000 1.023 105 K CA 0.019 56.145 56.287 -0.269 0.000 1.103 105 K CB 0.085 32.124 32.500 -0.769 0.000 0.848 105 K HN -0.053 nan 8.250 nan 0.000 0.528 106 N N 0.713 119.368 118.700 -0.076 0.000 2.714 106 N HA -0.166 4.574 4.740 -0.001 0.000 0.253 106 N C -1.622 173.947 175.510 0.099 0.000 1.024 106 N CA 0.756 53.760 53.050 -0.077 0.000 0.726 106 N CB -1.114 37.448 38.487 0.125 0.000 0.908 106 N HN 0.243 nan 8.380 nan 0.000 0.542 107 W N 0.693 121.900 121.300 -0.156 0.000 2.331 107 W HA 0.493 5.153 4.660 -0.001 0.000 0.306 107 W C 0.439 176.909 176.519 -0.081 0.000 1.162 107 W CA -0.594 56.740 57.345 -0.018 0.000 1.232 107 W CB -0.236 29.243 29.460 0.033 0.000 1.235 107 W HN -0.001 nan 8.180 nan 0.000 0.479 108 F N 1.274 121.361 119.950 0.229 0.000 2.497 108 F HA 0.495 5.022 4.527 -0.000 0.000 0.331 108 F C 0.415 176.311 175.800 0.159 0.000 1.060 108 F CA -1.307 56.797 58.000 0.172 0.000 0.989 108 F CB 0.567 39.605 39.000 0.063 0.000 1.245 108 F HN -0.274 nan 8.300 nan 0.000 0.486 109 V N 1.321 121.459 119.914 0.372 0.000 2.555 109 V HA 0.648 4.768 4.120 -0.001 0.000 0.286 109 V C 0.328 176.621 176.094 0.332 0.000 1.044 109 V CA -0.008 62.397 62.300 0.174 0.000 1.026 109 V CB 0.601 32.343 31.823 -0.135 0.000 0.981 109 V HN 0.881 nan 8.190 nan 0.000 0.480 110 G N 4.389 113.334 108.800 0.243 0.000 2.742 110 G HA2 0.640 4.600 3.960 -0.001 0.000 0.296 110 G HA3 0.640 4.600 3.960 -0.001 0.000 0.296 110 G C -1.781 173.172 174.900 0.088 0.000 1.436 110 G CA -0.684 44.531 45.100 0.191 0.000 0.928 110 G HN 0.571 nan 8.290 nan 0.000 0.520 111 L N 1.157 122.368 121.223 -0.019 0.000 2.362 111 L HA 0.508 4.848 4.340 -0.001 0.000 0.275 111 L C 0.319 177.089 176.870 -0.166 0.000 0.998 111 L CA -0.936 53.850 54.840 -0.090 0.000 0.820 111 L CB 2.388 44.395 42.059 -0.087 0.000 1.270 111 L HN 0.417 nan 8.230 nan 0.000 0.415 112 K N 1.494 121.795 120.400 -0.164 0.000 2.102 112 K HA 0.235 4.554 4.320 -0.001 0.000 0.244 112 K C 0.652 177.157 176.600 -0.157 0.000 1.021 112 K CA -0.542 55.653 56.287 -0.152 0.000 0.913 112 K CB 1.063 33.487 32.500 -0.127 0.000 1.062 112 K HN 0.409 nan 8.250 nan 0.000 0.485 113 K N 0.906 121.246 120.400 -0.100 0.000 2.211 113 K HA -0.165 4.154 4.320 -0.001 0.000 0.204 113 K C 1.142 177.753 176.600 0.019 0.000 1.047 113 K CA 1.651 57.919 56.287 -0.032 0.000 0.935 113 K CB -0.176 32.304 32.500 -0.032 0.000 0.728 113 K HN 0.503 nan 8.250 nan 0.000 0.452 114 N N -0.412 118.244 118.700 -0.074 0.000 2.383 114 N HA 0.022 4.762 4.740 -0.001 0.000 0.192 114 N C 0.855 176.217 175.510 -0.247 0.000 1.141 114 N CA 0.765 53.773 53.050 -0.070 0.000 0.851 114 N CB 0.548 39.002 38.487 -0.056 0.000 0.976 114 N HN 0.197 nan 8.380 nan 0.000 0.465 115 G N -0.665 107.742 108.800 -0.655 0.000 2.176 115 G HA2 -0.304 3.655 3.960 -0.001 0.000 0.253 115 G HA3 -0.304 3.655 3.960 -0.001 0.000 0.253 115 G C 0.074 174.736 174.900 -0.397 0.000 0.979 115 G CA 0.458 44.966 45.100 -0.986 0.000 0.641 115 G HN 0.879 nan 8.290 nan 0.000 0.530 116 S N -0.746 114.806 115.700 -0.246 0.000 2.616 116 S HA 0.645 5.114 4.470 -0.001 0.000 0.277 116 S C 0.670 175.197 174.600 -0.121 0.000 1.234 116 S CA -0.217 57.899 58.200 -0.141 0.000 1.028 116 S CB 1.845 64.985 63.200 -0.100 0.000 0.988 116 S HN 0.789 nan 8.310 nan 0.000 0.522 117 C N 2.708 121.963 119.300 -0.076 0.000 2.652 117 C HA 0.374 4.833 4.460 -0.001 0.000 0.412 117 C C 1.030 175.984 174.990 -0.060 0.000 1.294 117 C CA -0.598 58.389 59.018 -0.050 0.000 2.127 117 C CB -0.408 27.318 27.740 -0.022 0.000 2.691 117 C HN 0.808 nan 8.230 nan 0.000 0.615 118 K N 1.650 122.017 120.400 -0.054 0.000 2.174 118 K HA 0.308 4.628 4.320 -0.001 0.000 0.275 118 K C 0.200 176.748 176.600 -0.086 0.000 1.015 118 K CA -0.257 55.985 56.287 -0.076 0.000 0.933 118 K CB 0.806 33.258 32.500 -0.080 0.000 1.025 118 K HN 0.608 nan 8.250 nan 0.000 0.463 119 R N 0.845 121.267 120.500 -0.129 0.000 2.441 119 R HA 0.050 4.390 4.340 -0.001 0.000 0.284 119 R C 1.358 177.467 176.300 -0.317 0.000 1.070 119 R CA 0.253 56.231 56.100 -0.204 0.000 1.047 119 R CB 0.741 30.914 30.300 -0.212 0.000 1.016 119 R HN 0.878 nan 8.270 nan 0.000 0.477 120 G N 4.543 113.037 108.800 -0.510 0.000 2.681 120 G HA2 -0.277 3.682 3.960 -0.001 0.000 0.220 120 G HA3 -0.277 3.682 3.960 -0.001 0.000 0.220 120 G C -1.047 173.301 174.900 -0.919 0.000 1.210 120 G CA 0.727 45.328 45.100 -0.830 0.000 0.783 120 G HN 0.600 nan 8.290 nan 0.000 0.609 121 P HA -0.053 nan 4.420 nan 0.000 0.221 121 P C 1.674 178.926 177.300 -0.079 0.000 1.145 121 P CA 0.848 63.749 63.100 -0.332 0.000 0.795 121 P CB 0.095 31.668 31.700 -0.211 0.000 0.775 122 R N -0.949 119.470 120.500 -0.136 0.000 2.310 122 R HA 0.131 4.470 4.340 -0.001 0.000 0.202 122 R C 1.007 177.270 176.300 -0.062 0.000 0.933 122 R CA 0.519 56.587 56.100 -0.052 0.000 1.054 122 R CB -1.314 28.934 30.300 -0.087 0.000 0.985 122 R HN 0.305 nan 8.270 nan 0.000 0.489 123 T N -0.363 114.167 114.554 -0.039 0.000 2.943 123 T HA 0.528 4.878 4.350 -0.001 0.000 0.284 123 T C 0.026 174.770 174.700 0.074 0.000 1.015 123 T CA -0.598 61.454 62.100 -0.080 0.000 1.042 123 T CB 1.799 70.724 68.868 0.095 0.000 1.055 123 T HN 0.436 nan 8.240 nan 0.000 0.500 124 H N -1.140 117.950 119.070 0.034 0.000 2.969 124 H HA 0.210 4.765 4.556 -0.001 0.000 0.304 124 H C -1.690 173.533 175.328 -0.175 0.000 1.400 124 H CA -1.017 55.083 56.048 0.087 0.000 1.182 124 H CB -0.086 29.756 29.762 0.133 0.000 1.865 124 H HN 0.556 nan 8.280 nan 0.000 0.512 125 Y N 0.540 120.952 120.300 0.186 0.000 2.702 125 Y HA 0.246 4.796 4.550 -0.001 0.000 0.336 125 Y C 1.825 177.771 175.900 0.078 0.000 1.235 125 Y CA 2.803 60.911 58.100 0.013 0.000 1.492 125 Y CB 0.344 38.900 38.460 0.159 0.000 1.308 125 Y HN 1.058 nan 8.280 nan 0.000 0.589 126 G N 1.302 110.192 108.800 0.150 0.000 2.232 126 G HA2 -0.214 3.745 3.960 -0.001 0.000 0.226 126 G HA3 -0.214 3.745 3.960 -0.001 0.000 0.226 126 G C 0.056 174.952 174.900 -0.006 0.000 0.996 126 G CA -0.218 44.942 45.100 0.100 0.000 0.626 126 G HN 0.550 nan 8.290 nan 0.000 0.509 127 Q N 0.148 119.866 119.800 -0.135 0.000 2.306 127 Q HA 0.533 4.873 4.340 -0.001 0.000 0.241 127 Q C 0.867 176.719 176.000 -0.247 0.000 0.948 127 Q CA -0.584 55.089 55.803 -0.217 0.000 0.886 127 Q CB 0.839 29.354 28.738 -0.371 0.000 1.227 127 Q HN 0.028 nan 8.270 nan 0.000 0.457 128 K N 0.731 120.992 120.400 -0.232 0.000 2.305 128 K HA 0.009 4.329 4.320 -0.001 0.000 0.199 128 K C 1.694 178.083 176.600 -0.351 0.000 1.047 128 K CA 0.834 56.950 56.287 -0.286 0.000 0.976 128 K CB -0.294 32.071 32.500 -0.225 0.000 0.765 128 K HN 0.671 nan 8.250 nan 0.000 0.474 129 A N 2.062 124.697 122.820 -0.308 0.000 1.978 129 A HA -0.122 4.197 4.320 -0.001 0.000 0.220 129 A C 2.029 179.401 177.584 -0.352 0.000 1.170 129 A CA 1.379 53.227 52.037 -0.314 0.000 0.636 129 A CB -0.712 18.149 19.000 -0.232 0.000 0.810 129 A HN 0.451 nan 8.150 nan 0.000 0.448 130 I N -3.026 117.349 120.570 -0.325 0.000 3.684 130 I HA 0.272 4.441 4.170 -0.001 0.000 0.304 130 I C -0.251 175.774 176.117 -0.154 0.000 1.278 130 I CA -0.092 61.097 61.300 -0.185 0.000 1.272 130 I CB -0.133 37.610 38.000 -0.429 0.000 1.029 130 I HN 0.006 nan 8.210 nan 0.000 0.458 131 L N 2.206 123.178 121.223 -0.419 0.000 2.260 131 L HA 0.445 4.784 4.340 -0.001 0.000 0.289 131 L C -0.925 175.676 176.870 -0.448 0.000 1.057 131 L CA -0.179 54.418 54.840 -0.404 0.000 0.811 131 L CB 0.461 42.027 42.059 -0.822 0.000 1.184 131 L HN 0.028 nan 8.230 nan 0.000 0.429 132 F N 3.429 123.442 119.950 0.104 0.000 2.556 132 F HA 0.627 5.154 4.527 -0.001 0.000 0.327 132 F C -0.087 175.901 175.800 0.312 0.000 1.059 132 F CA -0.677 57.449 58.000 0.210 0.000 0.953 132 F CB 1.875 41.034 39.000 0.264 0.000 1.227 132 F HN 0.180 nan 8.300 nan 0.000 0.478 133 L N 4.105 125.635 121.223 0.512 0.000 2.376 133 L HA 0.447 4.786 4.340 -0.001 0.000 0.275 133 L C -2.546 174.520 176.870 0.327 0.000 0.987 133 L CA -1.979 53.062 54.840 0.336 0.000 0.828 133 L CB 2.407 44.629 42.059 0.272 0.000 1.249 133 L HN 0.282 nan 8.230 nan 0.000 0.409 134 P HA 0.254 nan 4.420 nan 0.000 0.281 134 P C -1.088 176.296 177.300 0.141 0.000 1.286 134 P CA -0.115 63.104 63.100 0.198 0.000 0.772 134 P CB 0.974 32.770 31.700 0.161 0.000 0.862 135 L N 5.956 127.275 121.223 0.160 0.000 2.330 135 L HA 0.535 4.875 4.340 -0.001 0.000 0.271 135 L C -2.260 174.645 176.870 0.058 0.000 1.013 135 L CA -2.974 51.928 54.840 0.103 0.000 0.816 135 L CB 1.783 43.926 42.059 0.141 0.000 1.287 135 L HN 0.094 nan 8.230 nan 0.000 0.435 136 P HA 0.030 nan 4.420 nan 0.000 0.269 136 P C -0.425 176.863 177.300 -0.021 0.000 1.215 136 P CA -0.302 62.799 63.100 0.002 0.000 0.780 136 P CB 0.670 32.367 31.700 -0.005 0.000 0.898 137 V N 0.000 119.895 119.914 -0.032 0.000 2.409 137 V HA 0.000 4.120 4.120 -0.001 0.000 0.244 137 V CA 0.000 62.263 62.300 -0.062 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