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 2fhl_1_A DATA FIRST_RESID 3 DATA SEQUENCE KcSLTGKWTN NLGSIMTIRA VNSRGEFTGT YLTAVADNPG NITLSPLLGI DATA SEQUENCE QHKRASQPTF GFTVHWNFSE STTVFTGQcF IDRNGKEVLK TMWLLRSSVN DATA SEQUENCE DISYDWKATR VGYNNFTRLS 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.630 176.600 0.050 0.000 0.988 3 K CA 0.000 56.313 56.287 0.043 0.000 0.838 3 K CB 0.000 32.520 32.500 0.033 0.000 1.064 4 c N 2.044 120.676 118.600 0.053 0.000 2.321 4 c HA 0.744 5.314 4.570 0.000 0.000 0.323 4 c C -0.577 173.536 174.090 0.037 0.000 1.191 4 c CA -0.280 56.089 56.329 0.067 0.000 1.455 4 c CB 0.083 42.638 42.510 0.074 0.000 2.083 4 c HN 0.565 nan 8.230 nan 0.000 0.442 5 S N 3.402 119.121 115.700 0.031 0.000 2.501 5 S HA 0.582 5.052 4.470 0.000 0.000 0.301 5 S C 0.520 175.098 174.600 -0.037 0.000 1.096 5 S CA -0.575 57.611 58.200 -0.023 0.000 1.063 5 S CB 1.006 64.194 63.200 -0.020 0.000 1.042 5 S HN 0.607 nan 8.310 nan 0.000 0.494 6 L N 3.455 124.542 121.223 -0.226 0.000 2.395 6 L HA 0.174 4.514 4.340 0.000 0.000 0.218 6 L C 1.300 178.107 176.870 -0.105 0.000 1.130 6 L CA 0.937 55.568 54.840 -0.348 0.000 0.826 6 L CB -0.831 40.618 42.059 -1.017 0.000 0.941 6 L HN 0.706 nan 8.230 nan 0.000 0.451 7 T N 0.682 115.161 114.554 -0.126 0.000 2.891 7 T HA 0.402 4.752 4.350 0.000 0.000 0.296 7 T C 0.585 175.261 174.700 -0.039 0.000 1.025 7 T CA 0.907 62.961 62.100 -0.076 0.000 1.149 7 T CB -0.076 68.751 68.868 -0.068 0.000 1.007 7 T HN 0.607 nan 8.240 nan 0.000 0.528 8 G N 2.675 111.436 108.800 -0.066 0.000 2.331 8 G HA2 0.067 4.027 3.960 0.000 0.000 0.402 8 G HA3 0.067 4.027 3.960 0.000 0.000 0.402 8 G C -1.537 173.252 174.900 -0.186 0.000 1.275 8 G CA -1.105 43.890 45.100 -0.176 0.000 1.003 8 G HN 0.668 nan 8.290 nan 0.000 0.500 9 K N -0.632 119.579 120.400 -0.314 0.000 2.138 9 K HA 0.624 4.944 4.320 0.000 0.000 0.263 9 K C -1.231 175.138 176.600 -0.385 0.000 0.965 9 K CA -0.374 55.788 56.287 -0.208 0.000 0.868 9 K CB 1.714 34.129 32.500 -0.141 0.000 1.083 9 K HN 0.461 nan 8.250 nan 0.000 0.443 10 W N 0.409 121.670 121.300 -0.066 0.000 3.033 10 W HA 0.492 5.152 4.660 -0.000 0.000 0.336 10 W C 0.001 176.568 176.519 0.080 0.000 1.173 10 W CA -0.422 56.939 57.345 0.027 0.000 1.185 10 W CB 1.572 31.054 29.460 0.037 0.000 1.425 10 W HN 0.632 nan 8.180 nan 0.000 0.536 11 T N 1.009 115.776 114.554 0.356 0.000 2.908 11 T HA 0.638 4.988 4.350 0.000 0.000 0.290 11 T C -0.326 174.457 174.700 0.139 0.000 1.034 11 T CA -0.831 61.386 62.100 0.195 0.000 1.010 11 T CB 0.862 69.782 68.868 0.086 0.000 1.068 11 T HN 0.456 nan 8.240 nan 0.000 0.481 12 N N 0.130 118.763 118.700 -0.111 0.000 2.619 12 N HA 0.267 5.007 4.740 0.000 0.000 0.294 12 N C 0.888 176.315 175.510 -0.138 0.000 1.279 12 N CA -0.708 52.128 53.050 -0.357 0.000 0.867 12 N CB 0.559 38.423 38.487 -1.039 0.000 1.329 12 N HN 0.530 nan 8.380 nan 0.000 0.557 13 N N -0.130 118.503 118.700 -0.113 0.000 2.443 13 N HA -0.117 4.623 4.740 0.000 0.000 0.184 13 N C 0.859 176.355 175.510 -0.023 0.000 1.037 13 N CA 0.892 53.931 53.050 -0.018 0.000 0.896 13 N CB -0.233 38.279 38.487 0.042 0.000 0.959 13 N HN 0.579 nan 8.380 nan 0.000 0.442 14 L N -0.794 120.400 121.223 -0.048 0.000 2.558 14 L HA 0.256 4.596 4.340 0.000 0.000 0.225 14 L C 1.451 178.316 176.870 -0.010 0.000 1.128 14 L CA 0.467 55.294 54.840 -0.020 0.000 0.868 14 L CB -0.184 41.869 42.059 -0.010 0.000 1.006 14 L HN 0.366 nan 8.230 nan 0.000 0.454 15 G N -0.665 108.124 108.800 -0.018 0.000 2.175 15 G HA2 -0.258 3.703 3.960 0.000 0.000 0.244 15 G HA3 -0.258 3.703 3.960 0.000 0.000 0.244 15 G C 0.353 175.249 174.900 -0.007 0.000 0.982 15 G CA 0.196 45.291 45.100 -0.007 0.000 0.641 15 G HN 0.298 nan 8.290 nan 0.000 0.527 16 S N 0.028 115.724 115.700 -0.006 0.000 2.579 16 S HA 0.599 5.070 4.470 0.000 0.000 0.275 16 S C 0.466 175.024 174.600 -0.070 0.000 1.345 16 S CA 0.245 58.439 58.200 -0.010 0.000 1.031 16 S CB 1.084 64.333 63.200 0.082 0.000 0.892 16 S HN 0.424 nan 8.310 nan 0.000 0.529 17 I N 2.583 123.073 120.570 -0.133 0.000 2.509 17 I HA 0.472 4.642 4.170 0.000 0.000 0.293 17 I C -0.248 175.708 176.117 -0.269 0.000 1.020 17 I CA -0.543 60.693 61.300 -0.108 0.000 1.088 17 I CB 1.594 39.566 38.000 -0.047 0.000 1.267 17 I HN 0.599 nan 8.210 nan 0.000 0.430 18 M N 3.418 122.914 119.600 -0.172 0.000 2.572 18 M HA 0.685 5.166 4.480 0.000 0.000 0.299 18 M C -1.369 174.904 176.300 -0.046 0.000 1.205 18 M CA -0.419 54.754 55.300 -0.212 0.000 0.876 18 M CB 2.401 34.784 32.600 -0.361 0.000 1.728 18 M HN 0.281 nan 8.290 nan 0.000 0.458 19 T N 3.302 117.820 114.554 -0.060 0.000 2.809 19 T HA 0.649 4.999 4.350 0.000 0.000 0.284 19 T C -0.583 174.080 174.700 -0.061 0.000 0.992 19 T CA -0.440 61.640 62.100 -0.034 0.000 0.957 19 T CB 0.919 69.767 68.868 -0.033 0.000 0.942 19 T HN 0.585 nan 8.240 nan 0.000 0.439 20 I N 3.241 123.774 120.570 -0.063 0.000 2.404 20 I HA 0.467 4.637 4.170 0.000 0.000 0.293 20 I C 0.833 176.910 176.117 -0.066 0.000 0.992 20 I CA -0.957 60.276 61.300 -0.111 0.000 1.149 20 I CB 1.690 39.516 38.000 -0.291 0.000 1.315 20 I HN 0.397 nan 8.210 nan 0.000 0.446 21 R N 3.273 123.758 120.500 -0.025 0.000 2.542 21 R HA 0.636 4.977 4.340 0.000 0.000 0.227 21 R C 0.088 176.384 176.300 -0.006 0.000 1.257 21 R CA -0.810 55.282 56.100 -0.012 0.000 1.053 21 R CB 0.289 30.592 30.300 0.004 0.000 1.463 21 R HN 0.679 nan 8.270 nan 0.000 0.550 22 A N 0.902 123.724 122.820 0.004 0.000 2.511 22 A HA 0.186 4.506 4.320 0.000 0.000 0.242 22 A C -0.035 177.573 177.584 0.041 0.000 1.069 22 A CA -0.202 51.840 52.037 0.007 0.000 0.763 22 A CB 0.169 19.172 19.000 0.005 0.000 1.001 22 A HN 0.309 nan 8.150 nan 0.000 0.498 23 V N 4.726 124.660 119.914 0.034 0.000 2.406 23 V HA 0.175 4.295 4.120 0.000 0.000 0.272 23 V C 0.571 176.699 176.094 0.057 0.000 1.043 23 V CA -0.589 61.758 62.300 0.080 0.000 0.915 23 V CB 0.611 32.463 31.823 0.048 0.000 0.988 23 V HN 1.097 nan 8.190 nan 0.000 0.466 24 N N 3.720 122.457 118.700 0.061 0.000 2.366 24 N HA 0.092 4.832 4.740 0.000 0.000 0.277 24 N C 1.301 176.829 175.510 0.030 0.000 1.275 24 N CA 0.002 53.072 53.050 0.033 0.000 0.964 24 N CB 0.336 38.835 38.487 0.020 0.000 1.167 24 N HN 0.497 nan 8.380 nan 0.000 0.568 25 S N -1.570 114.141 115.700 0.018 0.000 2.481 25 S HA 0.020 4.490 4.470 0.000 0.000 0.231 25 S C 1.323 175.932 174.600 0.016 0.000 0.996 25 S CA 0.105 58.315 58.200 0.018 0.000 0.942 25 S CB -0.189 63.019 63.200 0.012 0.000 0.768 25 S HN 0.463 nan 8.310 nan 0.000 0.520 26 R N 0.971 121.476 120.500 0.009 0.000 2.275 26 R HA 0.209 4.549 4.340 0.000 0.000 0.199 26 R C 1.759 178.059 176.300 0.000 0.000 0.989 26 R CA 0.699 56.797 56.100 -0.003 0.000 1.016 26 R CB -0.951 29.340 30.300 -0.016 0.000 0.918 26 R HN 0.675 nan 8.270 nan 0.000 0.473 27 G N 1.191 110.011 108.800 0.034 0.000 2.175 27 G HA2 -0.267 3.693 3.960 0.000 0.000 0.244 27 G HA3 -0.267 3.693 3.960 0.000 0.000 0.244 27 G C -0.222 174.753 174.900 0.125 0.000 0.982 27 G CA -0.016 45.132 45.100 0.081 0.000 0.641 27 G HN 0.394 nan 8.290 nan 0.000 0.527 28 E N -0.232 119.994 120.200 0.044 0.000 2.354 28 E HA 0.578 4.929 4.350 0.000 0.000 0.269 28 E C 0.051 176.690 176.600 0.065 0.000 1.036 28 E CA 0.032 56.407 56.400 -0.042 0.000 0.876 28 E CB 0.515 30.169 29.700 -0.076 0.000 1.009 28 E HN 0.653 nan 8.360 nan 0.000 0.416 29 F N -1.285 118.640 119.950 -0.042 0.000 2.631 29 F HA 0.616 5.143 4.527 0.000 0.000 0.308 29 F C -0.530 175.224 175.800 -0.077 0.000 1.097 29 F CA -0.982 56.977 58.000 -0.068 0.000 0.952 29 F CB 1.630 40.569 39.000 -0.102 0.000 1.307 29 F HN 0.258 nan 8.300 nan 0.000 0.450 30 T N 0.023 114.647 114.554 0.117 0.000 2.910 30 T HA 0.929 5.279 4.350 0.000 0.000 0.287 30 T C -0.402 174.340 174.700 0.070 0.000 1.050 30 T CA -0.061 62.060 62.100 0.035 0.000 1.011 30 T CB 1.569 70.427 68.868 -0.018 0.000 1.195 30 T HN 1.613 nan 8.240 nan 0.000 0.540 31 G N 0.413 109.219 108.800 0.011 0.000 2.341 31 G HA2 0.521 4.481 3.960 0.000 0.000 0.299 31 G HA3 0.521 4.481 3.960 0.000 0.000 0.299 31 G C -0.840 174.055 174.900 -0.009 0.000 1.274 31 G CA 0.070 45.163 45.100 -0.012 0.000 0.853 31 G HN 1.078 nan 8.290 nan 0.000 0.493 32 T N -2.873 111.679 114.554 -0.003 0.000 2.906 32 T HA 0.721 5.071 4.350 0.000 0.000 0.295 32 T C -1.741 173.010 174.700 0.086 0.000 1.075 32 T CA -0.734 61.395 62.100 0.048 0.000 1.005 32 T CB 2.488 71.385 68.868 0.049 0.000 1.136 32 T HN 1.141 nan 8.240 nan 0.000 0.498 33 Y N 1.083 121.404 120.300 0.035 0.000 2.354 33 Y HA 0.642 5.192 4.550 0.000 0.000 0.330 33 Y C -1.657 174.377 175.900 0.224 0.000 1.011 33 Y CA -1.506 56.657 58.100 0.104 0.000 1.099 33 Y CB 1.803 40.305 38.460 0.070 0.000 1.179 33 Y HN 0.800 nan 8.280 nan 0.000 0.442 34 L N 6.319 127.645 121.223 0.171 0.000 2.301 34 L HA 0.434 4.774 4.340 0.000 0.000 0.278 34 L C -0.087 176.935 176.870 0.252 0.000 1.022 34 L CA -0.084 54.892 54.840 0.227 0.000 0.854 34 L CB 1.001 43.110 42.059 0.084 0.000 1.226 34 L HN 0.688 nan 8.230 nan 0.000 0.429 35 T N 2.916 117.765 114.554 0.492 0.000 2.907 35 T HA 0.410 4.760 4.350 0.000 0.000 0.298 35 T C 1.305 176.083 174.700 0.131 0.000 1.017 35 T CA 0.283 62.619 62.100 0.393 0.000 1.118 35 T CB 1.202 70.262 68.868 0.321 0.000 0.948 35 T HN 0.766 nan 8.240 nan 0.000 0.531 36 A N 4.333 127.204 122.820 0.085 0.000 2.067 36 A HA 0.349 4.669 4.320 0.000 0.000 0.217 36 A C 0.890 178.463 177.584 -0.018 0.000 1.156 36 A CA 1.027 53.074 52.037 0.018 0.000 0.683 36 A CB -0.262 18.746 19.000 0.013 0.000 0.808 36 A HN 1.034 nan 8.150 nan 0.000 0.455 37 V N -5.224 114.674 119.914 -0.028 0.000 2.962 37 V HA 0.951 5.071 4.120 0.000 0.000 0.313 37 V C -0.486 175.537 176.094 -0.118 0.000 1.099 37 V CA -0.536 61.724 62.300 -0.065 0.000 0.971 37 V CB 1.119 32.912 31.823 -0.051 0.000 1.028 37 V HN 1.062 nan 8.190 nan 0.000 0.430 38 A N 1.709 124.459 122.820 -0.116 0.000 2.586 38 A HA 0.679 4.999 4.320 0.000 0.000 0.290 38 A C 0.136 177.668 177.584 -0.087 0.000 1.086 38 A CA 0.249 52.210 52.037 -0.127 0.000 0.665 38 A CB 1.288 20.252 19.000 -0.060 0.000 1.279 38 A HN 0.864 nan 8.150 nan 0.000 0.423 39 D N 0.333 120.685 120.400 -0.081 0.000 2.149 39 D HA -0.075 4.565 4.640 0.000 0.000 0.198 39 D C 0.041 176.319 176.300 -0.036 0.000 0.990 39 D CA 1.675 55.641 54.000 -0.056 0.000 0.839 39 D CB 0.162 40.926 40.800 -0.060 0.000 0.948 39 D HN 0.410 nan 8.370 nan 0.000 0.460 40 N N -0.016 118.673 118.700 -0.019 0.000 2.804 40 N HA 0.145 4.885 4.740 0.000 0.000 0.251 40 N C -2.144 173.328 175.510 -0.064 0.000 1.250 40 N CA -0.988 52.048 53.050 -0.022 0.000 0.820 40 N CB 1.970 40.462 38.487 0.007 0.000 1.156 40 N HN 0.160 nan 8.380 nan 0.000 0.512 41 P HA -0.071 nan 4.420 nan 0.000 0.222 41 P C 1.397 178.604 177.300 -0.156 0.000 1.147 41 P CA 0.789 63.807 63.100 -0.138 0.000 0.790 41 P CB 0.299 31.941 31.700 -0.096 0.000 0.780 42 G N 0.223 108.959 108.800 -0.106 0.000 2.498 42 G HA2 -0.205 3.755 3.960 0.000 0.000 0.219 42 G HA3 -0.205 3.755 3.960 0.000 0.000 0.219 42 G C 1.352 176.180 174.900 -0.119 0.000 1.119 42 G CA 0.363 45.407 45.100 -0.094 0.000 0.766 42 G HN 0.253 nan 8.290 nan 0.000 0.552 43 N N -0.023 118.582 118.700 -0.158 0.000 2.280 43 N HA 0.146 4.886 4.740 0.000 0.000 0.192 43 N C 0.625 175.835 175.510 -0.500 0.000 1.109 43 N CA -0.222 52.727 53.050 -0.167 0.000 0.855 43 N CB 0.482 38.979 38.487 0.017 0.000 0.974 43 N HN 0.274 nan 8.380 nan 0.000 0.482 44 I N 1.721 121.847 120.570 -0.740 0.000 2.683 44 I HA -0.069 4.101 4.170 0.000 0.000 0.286 44 I C 0.669 176.436 176.117 -0.582 0.000 1.175 44 I CA 0.505 61.075 61.300 -1.215 0.000 1.429 44 I CB 0.312 37.908 38.000 -0.673 0.000 1.371 44 I HN 0.061 nan 8.210 nan 0.000 0.569 45 T N 4.185 118.496 114.554 -0.404 0.000 2.906 45 T HA 0.464 4.814 4.350 0.000 0.000 0.295 45 T C -0.472 174.375 174.700 0.244 0.000 1.075 45 T CA -1.021 61.104 62.100 0.041 0.000 1.005 45 T CB 1.551 70.515 68.868 0.160 0.000 1.136 45 T HN 0.309 nan 8.240 nan 0.000 0.498 46 L N 2.268 123.606 121.223 0.192 0.000 2.578 46 L HA 0.420 4.761 4.340 0.000 0.000 0.279 46 L C -0.102 176.937 176.870 0.281 0.000 1.227 46 L CA 1.158 56.132 54.840 0.224 0.000 0.900 46 L CB 0.010 42.149 42.059 0.134 0.000 1.144 46 L HN 0.893 nan 8.230 nan 0.000 0.496 47 S N 5.839 121.725 115.700 0.310 0.000 2.548 47 S HA 0.656 5.126 4.470 0.000 0.000 0.286 47 S C -2.690 171.980 174.600 0.117 0.000 1.098 47 S CA -0.964 57.383 58.200 0.245 0.000 0.930 47 S CB 2.083 65.462 63.200 0.299 0.000 1.070 47 S HN 0.567 nan 8.310 nan 0.000 0.480 48 P HA 0.492 nan 4.420 nan 0.000 0.281 48 P C -1.351 175.925 177.300 -0.040 0.000 1.249 48 P CA -0.645 62.459 63.100 0.006 0.000 0.810 48 P CB 0.593 32.279 31.700 -0.023 0.000 1.008 49 L N 1.015 122.219 121.223 -0.032 0.000 2.333 49 L HA 0.899 5.239 4.340 0.000 0.000 0.263 49 L C -1.343 175.497 176.870 -0.050 0.000 1.014 49 L CA -1.091 53.733 54.840 -0.026 0.000 0.820 49 L CB 1.731 43.772 42.059 -0.030 0.000 1.352 49 L HN 0.170 nan 8.230 nan 0.000 0.421 50 L N 1.108 122.298 121.223 -0.055 0.000 2.505 50 L HA 1.000 5.340 4.340 0.000 0.000 0.266 50 L C -0.306 176.410 176.870 -0.257 0.000 0.954 50 L CA 0.460 55.197 54.840 -0.172 0.000 0.852 50 L CB 1.745 43.728 42.059 -0.125 0.000 1.282 50 L HN 1.087 nan 8.230 nan 0.000 0.403 51 G N 4.012 112.390 108.800 -0.703 0.000 2.663 51 G HA2 0.717 4.677 3.960 0.000 0.000 0.299 51 G HA3 0.717 4.677 3.960 0.000 0.000 0.299 51 G C -1.837 172.488 174.900 -0.958 0.000 1.372 51 G CA -0.577 44.057 45.100 -0.776 0.000 0.781 51 G HN 0.555 nan 8.290 nan 0.000 0.491 52 I N 0.324 120.650 120.570 -0.407 0.000 2.569 52 I HA 0.393 4.563 4.170 0.000 0.000 0.290 52 I C -0.383 175.898 176.117 0.273 0.000 1.088 52 I CA -0.845 60.400 61.300 -0.091 0.000 1.047 52 I CB 2.362 40.311 38.000 -0.084 0.000 1.237 52 I HN 0.757 nan 8.210 nan 0.000 0.421 53 Q N 3.286 123.313 119.800 0.378 0.000 2.297 53 Q HA 0.562 4.902 4.340 0.000 0.000 0.269 53 Q C -1.154 174.922 176.000 0.127 0.000 1.051 53 Q CA -0.920 55.095 55.803 0.353 0.000 0.869 53 Q CB 1.687 30.619 28.738 0.323 0.000 1.346 53 Q HN 0.526 nan 8.270 nan 0.000 0.457 54 H N 0.331 119.492 119.070 0.150 0.000 2.707 54 H HA 0.157 4.713 4.556 0.000 0.000 0.359 54 H C 0.340 175.714 175.328 0.078 0.000 1.113 54 H CA -0.115 55.988 56.048 0.092 0.000 1.422 54 H CB 1.125 30.926 29.762 0.066 0.000 1.443 54 H HN 0.551 nan 8.280 nan 0.000 0.591 55 K N 1.930 122.425 120.400 0.158 0.000 2.262 55 K HA 0.083 4.403 4.320 0.000 0.000 0.200 55 K C 1.853 178.506 176.600 0.088 0.000 1.058 55 K CA 0.494 56.840 56.287 0.098 0.000 0.974 55 K CB 0.265 32.804 32.500 0.065 0.000 0.910 55 K HN 0.515 nan 8.250 nan 0.000 0.484 56 R N 0.857 121.414 120.500 0.095 0.000 2.090 56 R HA 0.092 4.432 4.340 0.000 0.000 0.228 56 R C 0.902 177.238 176.300 0.061 0.000 1.110 56 R CA 0.454 56.595 56.100 0.068 0.000 0.973 56 R CB -0.120 30.218 30.300 0.064 0.000 0.869 56 R HN 0.004 nan 8.270 nan 0.000 0.440 57 A N 1.008 123.871 122.820 0.071 0.000 2.477 57 A HA 0.071 4.391 4.320 0.000 0.000 0.246 57 A C 1.261 178.872 177.584 0.045 0.000 1.078 57 A CA 0.172 52.236 52.037 0.045 0.000 0.770 57 A CB 0.471 19.486 19.000 0.024 0.000 1.011 57 A HN 0.396 nan 8.150 nan 0.000 0.494 58 S N 1.668 117.391 115.700 0.038 0.000 2.402 58 S HA -0.104 4.367 4.470 0.000 0.000 0.229 58 S C 0.677 175.302 174.600 0.041 0.000 1.021 58 S CA 1.302 59.527 58.200 0.043 0.000 0.974 58 S CB -0.148 63.080 63.200 0.047 0.000 0.800 58 S HN 0.744 nan 8.310 nan 0.000 0.484 59 Q N 2.331 122.144 119.800 0.022 0.000 2.965 59 Q HA 0.387 4.727 4.340 0.000 0.000 0.288 59 Q C -2.815 173.146 176.000 -0.065 0.000 0.974 59 Q CA -2.087 53.700 55.803 -0.027 0.000 0.849 59 Q CB 1.705 30.433 28.738 -0.017 0.000 1.280 59 Q HN 0.439 nan 8.270 nan 0.000 0.441 60 P HA 0.042 nan 4.420 nan 0.000 0.275 60 P C -0.169 177.175 177.300 0.073 0.000 1.228 60 P CA -0.022 63.118 63.100 0.067 0.000 0.786 60 P CB 1.237 33.033 31.700 0.159 0.000 0.927 61 T N 2.847 117.423 114.554 0.037 0.000 2.849 61 T HA 0.572 4.922 4.350 0.000 0.000 0.284 61 T C 0.088 174.943 174.700 0.259 0.000 1.004 61 T CA 0.290 62.385 62.100 -0.008 0.000 1.021 61 T CB -0.040 68.775 68.868 -0.088 0.000 1.013 61 T HN 0.487 nan 8.240 nan 0.000 0.527 62 F N -2.180 117.858 119.950 0.146 0.000 2.773 62 F HA 0.777 5.303 4.527 -0.000 0.000 0.314 62 F C -0.462 175.446 175.800 0.179 0.000 1.160 62 F CA -1.372 56.750 58.000 0.204 0.000 0.920 62 F CB 1.010 40.152 39.000 0.237 0.000 1.323 62 F HN 0.808 nan 8.300 nan 0.000 0.457 63 G N 0.327 109.404 108.800 0.462 0.000 2.659 63 G HA2 0.759 4.719 3.960 0.000 0.000 0.296 63 G HA3 0.759 4.719 3.960 0.000 0.000 0.296 63 G C -2.201 172.964 174.900 0.442 0.000 1.369 63 G CA -0.871 44.410 45.100 0.302 0.000 0.937 63 G HN 1.285 nan 8.290 nan 0.000 0.485 64 F N -1.470 118.640 119.950 0.266 0.000 2.668 64 F HA 0.827 5.354 4.527 0.000 0.000 0.309 64 F C -0.635 175.235 175.800 0.117 0.000 1.117 64 F CA -1.241 56.827 58.000 0.113 0.000 0.951 64 F CB 1.505 40.597 39.000 0.153 0.000 1.323 64 F HN 0.443 nan 8.300 nan 0.000 0.451 65 T N 2.038 116.727 114.554 0.225 0.000 2.797 65 T HA 0.624 4.974 4.350 0.000 0.000 0.279 65 T C -0.964 173.785 174.700 0.082 0.000 0.991 65 T CA -0.625 61.530 62.100 0.091 0.000 0.979 65 T CB 1.698 70.573 68.868 0.012 0.000 0.943 65 T HN 0.574 nan 8.240 nan 0.000 0.444 66 V N 3.560 123.416 119.914 -0.096 0.000 2.347 66 V HA 0.262 4.382 4.120 0.000 0.000 0.280 66 V C -0.094 175.631 176.094 -0.615 0.000 1.021 66 V CA -0.880 61.159 62.300 -0.436 0.000 0.847 66 V CB 0.693 31.956 31.823 -0.933 0.000 0.990 66 V HN 0.944 nan 8.190 nan 0.000 0.444 67 H N 4.725 123.508 119.070 -0.479 0.000 2.820 67 H HA 0.286 4.842 4.556 0.000 0.000 0.278 67 H C -0.602 174.495 175.328 -0.386 0.000 1.142 67 H CA -0.571 55.260 56.048 -0.361 0.000 1.346 67 H CB 0.229 29.887 29.762 -0.174 0.000 1.438 67 H HN 0.667 nan 8.280 nan 0.000 0.473 68 W N 4.750 125.840 121.300 -0.351 0.000 2.308 68 W HA 0.036 4.696 4.660 0.001 0.000 0.324 68 W C 0.784 177.028 176.519 -0.458 0.000 1.387 68 W CA -0.637 56.436 57.345 -0.453 0.000 1.250 68 W CB 0.396 29.371 29.460 -0.808 0.000 1.257 68 W HN 0.665 nan 8.180 nan 0.000 0.554 69 N N 1.988 120.759 118.700 0.119 0.000 2.398 69 N HA 0.011 4.751 4.740 0.000 0.000 0.188 69 N C 0.543 176.176 175.510 0.205 0.000 1.122 69 N CA 0.415 53.591 53.050 0.210 0.000 0.866 69 N CB -0.126 38.546 38.487 0.308 0.000 0.970 69 N HN 0.479 nan 8.380 nan 0.000 0.462 70 F N -2.785 117.240 119.950 0.127 0.000 2.781 70 F HA 0.549 5.077 4.527 0.000 0.000 0.322 70 F C 0.335 176.151 175.800 0.026 0.000 1.108 70 F CA -0.800 57.241 58.000 0.068 0.000 1.179 70 F CB -0.011 39.024 39.000 0.059 0.000 1.072 70 F HN -0.223 nan 8.300 nan 0.000 0.545 71 S N -0.059 115.423 115.700 -0.364 0.000 2.607 71 S HA 0.376 4.846 4.470 0.000 0.000 0.273 71 S C 0.272 174.744 174.600 -0.213 0.000 1.148 71 S CA -0.480 57.547 58.200 -0.289 0.000 0.833 71 S CB 1.440 64.338 63.200 -0.503 0.000 1.130 71 S HN 0.136 nan 8.310 nan 0.000 0.470 72 E N 1.216 121.330 120.200 -0.144 0.000 2.489 72 E HA 0.104 4.454 4.350 0.000 0.000 0.193 72 E C 0.804 177.340 176.600 -0.107 0.000 1.057 72 E CA 0.177 56.506 56.400 -0.118 0.000 0.866 72 E CB 0.074 29.727 29.700 -0.078 0.000 0.916 72 E HN 0.608 nan 8.360 nan 0.000 0.500 73 S N -0.087 115.554 115.700 -0.098 0.000 2.645 73 S HA 0.464 4.934 4.470 0.000 0.000 0.266 73 S C 0.328 174.985 174.600 0.095 0.000 1.258 73 S CA -0.463 57.725 58.200 -0.020 0.000 0.990 73 S CB 1.800 64.967 63.200 -0.055 0.000 0.967 73 S HN -0.125 nan 8.310 nan 0.000 0.556 74 T N 1.197 115.816 114.554 0.108 0.000 2.933 74 T HA 0.586 4.936 4.350 0.000 0.000 0.305 74 T C -0.963 173.800 174.700 0.104 0.000 1.092 74 T CA -0.556 61.566 62.100 0.038 0.000 1.008 74 T CB 1.855 70.701 68.868 -0.036 0.000 1.102 74 T HN 0.726 nan 8.240 nan 0.000 0.469 75 T N 2.208 116.793 114.554 0.051 0.000 2.856 75 T HA 0.688 5.038 4.350 0.000 0.000 0.283 75 T C -0.101 174.556 174.700 -0.072 0.000 1.008 75 T CA -0.722 61.390 62.100 0.019 0.000 0.997 75 T CB 1.328 70.245 68.868 0.083 0.000 0.992 75 T HN 0.615 nan 8.240 nan 0.000 0.454 76 V N 0.416 120.266 119.914 -0.107 0.000 2.628 76 V HA 0.853 4.973 4.120 0.000 0.000 0.306 76 V C -1.280 174.672 176.094 -0.237 0.000 1.045 76 V CA -1.014 61.223 62.300 -0.104 0.000 0.905 76 V CB 1.028 32.818 31.823 -0.055 0.000 0.997 76 V HN 0.711 nan 8.190 nan 0.000 0.436 77 F N 1.652 121.383 119.950 -0.364 0.000 2.508 77 F HA 0.814 5.341 4.527 0.000 0.000 0.325 77 F C 0.466 176.085 175.800 -0.302 0.000 1.090 77 F CA -0.337 57.455 58.000 -0.348 0.000 0.945 77 F CB 2.414 40.938 39.000 -0.794 0.000 1.156 77 F HN 0.774 nan 8.300 nan 0.000 0.463 78 T N 0.945 115.498 114.554 -0.001 0.000 2.903 78 T HA 0.852 5.202 4.350 0.000 0.000 0.299 78 T C -0.476 174.047 174.700 -0.295 0.000 1.093 78 T CA -0.200 61.798 62.100 -0.170 0.000 1.002 78 T CB 1.587 70.381 68.868 -0.124 0.000 1.127 78 T HN 1.029 nan 8.240 nan 0.000 0.488 79 G N 1.538 109.868 108.800 -0.784 0.000 2.348 79 G HA2 0.511 4.471 3.960 0.000 0.000 0.296 79 G HA3 0.511 4.471 3.960 0.000 0.000 0.296 79 G C -1.990 172.359 174.900 -0.919 0.000 1.258 79 G CA -0.534 44.168 45.100 -0.664 0.000 0.868 79 G HN 0.800 nan 8.290 nan 0.000 0.488 80 Q N -1.305 118.234 119.800 -0.435 0.000 2.359 80 Q HA 0.534 4.874 4.340 0.000 0.000 0.274 80 Q C -1.318 174.568 176.000 -0.189 0.000 1.074 80 Q CA -0.732 54.856 55.803 -0.357 0.000 0.810 80 Q CB 2.559 30.949 28.738 -0.579 0.000 1.342 80 Q HN 0.812 nan 8.270 nan 0.000 0.427 81 c N 4.855 123.404 118.600 -0.085 0.000 2.303 81 c HA 0.610 5.180 4.570 0.000 0.000 0.341 81 c C -1.024 172.933 174.090 -0.223 0.000 1.244 81 c CA -0.379 55.917 56.329 -0.056 0.000 1.765 81 c CB -1.256 41.265 42.510 0.018 0.000 2.379 81 c HN 0.669 nan 8.230 nan 0.000 0.530 82 F N 5.939 125.978 119.950 0.148 0.000 2.422 82 F HA 0.633 5.160 4.527 0.001 0.000 0.333 82 F C 0.472 176.346 175.800 0.122 0.000 1.095 82 F CA -0.765 57.306 58.000 0.118 0.000 1.038 82 F CB 1.003 40.066 39.000 0.105 0.000 1.156 82 F HN 0.340 nan 8.300 nan 0.000 0.483 83 I N 3.094 123.838 120.570 0.290 0.000 2.362 83 I HA 0.248 4.418 4.170 0.000 0.000 0.289 83 I C -0.447 175.770 176.117 0.166 0.000 0.994 83 I CA -0.902 60.515 61.300 0.194 0.000 1.158 83 I CB 1.187 39.268 38.000 0.135 0.000 1.315 83 I HN 0.542 nan 8.210 nan 0.000 0.451 84 D N 5.734 126.214 120.400 0.132 0.000 2.478 84 D HA 0.123 4.763 4.640 0.000 0.000 0.269 84 D C 1.203 177.543 176.300 0.067 0.000 1.232 84 D CA -0.665 53.388 54.000 0.090 0.000 1.059 84 D CB 0.562 41.406 40.800 0.073 0.000 1.104 84 D HN 0.594 nan 8.370 nan 0.000 0.566 85 R N -0.247 120.282 120.500 0.048 0.000 2.193 85 R HA -0.067 4.273 4.340 0.000 0.000 0.229 85 R C 0.398 176.718 176.300 0.034 0.000 1.110 85 R CA 1.269 57.392 56.100 0.038 0.000 0.988 85 R CB -0.805 29.511 30.300 0.027 0.000 0.871 85 R HN 0.418 nan 8.270 nan 0.000 0.458 86 N N -0.120 118.602 118.700 0.037 0.000 2.280 86 N HA 0.144 4.884 4.740 0.000 0.000 0.192 86 N C 0.330 175.860 175.510 0.034 0.000 1.109 86 N CA 0.359 53.428 53.050 0.031 0.000 0.855 86 N CB 1.238 39.742 38.487 0.028 0.000 0.974 86 N HN 0.473 nan 8.380 nan 0.000 0.482 87 G N 1.356 110.184 108.800 0.046 0.000 2.159 87 G HA2 -0.345 3.615 3.960 0.000 0.000 0.256 87 G HA3 -0.345 3.615 3.960 0.000 0.000 0.256 87 G C 0.099 175.033 174.900 0.056 0.000 0.977 87 G CA -0.034 45.095 45.100 0.048 0.000 0.652 87 G HN 0.377 nan 8.290 nan 0.000 0.531 88 K N 1.022 121.462 120.400 0.066 0.000 2.298 88 K HA 0.446 4.766 4.320 0.000 0.000 0.280 88 K C 0.177 176.857 176.600 0.133 0.000 1.032 88 K CA -0.185 56.150 56.287 0.080 0.000 0.958 88 K CB 0.320 32.865 32.500 0.076 0.000 0.978 88 K HN 0.394 nan 8.250 nan 0.000 0.472 89 E N 2.399 122.696 120.200 0.163 0.000 2.179 89 E HA 0.327 4.677 4.350 0.000 0.000 0.275 89 E C -1.189 175.638 176.600 0.379 0.000 0.945 89 E CA -1.000 55.564 56.400 0.273 0.000 0.792 89 E CB 2.168 32.059 29.700 0.318 0.000 1.125 89 E HN 0.208 nan 8.360 nan 0.000 0.397 90 V N 3.850 124.000 119.914 0.393 0.000 2.709 90 V HA 0.300 4.420 4.120 0.000 0.000 0.308 90 V C -0.542 175.764 176.094 0.353 0.000 1.062 90 V CA -0.813 61.734 62.300 0.411 0.000 0.901 90 V CB 1.616 33.648 31.823 0.347 0.000 1.003 90 V HN 0.533 nan 8.190 nan 0.000 0.425 91 L N 5.012 126.398 121.223 0.271 0.000 2.257 91 L HA 0.540 4.880 4.340 0.000 0.000 0.290 91 L C 0.033 177.154 176.870 0.417 0.000 1.044 91 L CA -0.605 54.369 54.840 0.223 0.000 0.810 91 L CB 0.839 42.843 42.059 -0.092 0.000 1.193 91 L HN 0.429 nan 8.230 nan 0.000 0.425 92 K N 3.284 123.923 120.400 0.399 0.000 2.253 92 K HA 0.440 4.760 4.320 0.000 0.000 0.277 92 K C 0.025 176.821 176.600 0.326 0.000 1.053 92 K CA -0.223 56.298 56.287 0.390 0.000 0.892 92 K CB 1.744 34.498 32.500 0.422 0.000 1.102 92 K HN 0.715 nan 8.250 nan 0.000 0.469 93 T N -0.063 114.740 114.554 0.415 0.000 2.906 93 T HA 0.679 5.029 4.350 0.000 0.000 0.295 93 T C -0.050 174.859 174.700 0.348 0.000 1.061 93 T CA -0.988 61.348 62.100 0.392 0.000 1.000 93 T CB 1.492 70.766 68.868 0.677 0.000 1.103 93 T HN 0.196 nan 8.240 nan 0.000 0.486 94 M N 2.209 121.933 119.600 0.205 0.000 2.662 94 M HA 0.608 5.088 4.480 0.000 0.000 0.310 94 M C -0.996 175.334 176.300 0.051 0.000 1.204 94 M CA -0.748 54.586 55.300 0.055 0.000 0.891 94 M CB 2.203 34.777 32.600 -0.044 0.000 1.732 94 M HN 0.942 nan 8.290 nan 0.000 0.467 95 W N 1.593 122.807 121.300 -0.143 0.000 3.083 95 W HA 0.771 5.431 4.660 0.000 0.000 0.333 95 W C -2.592 173.775 176.519 -0.254 0.000 1.217 95 W CA -0.942 56.169 57.345 -0.389 0.000 1.170 95 W CB 1.024 29.935 29.460 -0.915 0.000 1.437 95 W HN 0.505 nan 8.180 nan 0.000 0.557 96 L N 3.439 124.749 121.223 0.145 0.000 2.362 96 L HA 0.456 4.796 4.340 0.000 0.000 0.275 96 L C -0.874 176.123 176.870 0.212 0.000 0.998 96 L CA -1.054 53.883 54.840 0.160 0.000 0.820 96 L CB 1.916 43.993 42.059 0.030 0.000 1.270 96 L HN 0.301 nan 8.230 nan 0.000 0.415 97 L N 4.126 125.523 121.223 0.289 0.000 2.294 97 L HA 0.530 4.870 4.340 0.000 0.000 0.283 97 L C -0.357 176.561 176.870 0.080 0.000 1.015 97 L CA -0.395 54.530 54.840 0.142 0.000 0.831 97 L CB 1.152 43.264 42.059 0.089 0.000 1.217 97 L HN 0.509 nan 8.230 nan 0.000 0.420 98 R N 3.243 123.769 120.500 0.044 0.000 2.207 98 R HA 0.620 4.960 4.340 0.000 0.000 0.334 98 R C -0.559 175.734 176.300 -0.012 0.000 1.013 98 R CA -0.020 56.086 56.100 0.011 0.000 0.858 98 R CB 0.636 30.939 30.300 0.005 0.000 1.094 98 R HN 0.810 nan 8.270 nan 0.000 0.457 99 S N 2.046 117.723 115.700 -0.038 0.000 2.646 99 S HA 0.353 4.823 4.470 0.000 0.000 0.276 99 S C -0.146 174.415 174.600 -0.065 0.000 1.222 99 S CA -0.838 57.324 58.200 -0.063 0.000 1.014 99 S CB 1.620 64.769 63.200 -0.085 0.000 0.991 99 S HN 0.555 nan 8.310 nan 0.000 0.533 100 S N 1.002 116.658 115.700 -0.073 0.000 2.465 100 S HA 0.505 4.975 4.470 0.000 0.000 0.279 100 S C -0.065 174.480 174.600 -0.092 0.000 1.201 100 S CA -0.612 57.547 58.200 -0.068 0.000 1.053 100 S CB -0.770 62.391 63.200 -0.065 0.000 0.953 100 S HN 1.098 nan 8.310 nan 0.000 0.488 101 V N 3.556 123.421 119.914 -0.081 0.000 3.096 101 V HA 0.618 4.738 4.120 0.000 0.000 0.319 101 V C 1.026 177.070 176.094 -0.083 0.000 1.103 101 V CA -0.801 61.428 62.300 -0.119 0.000 1.016 101 V CB 1.338 33.111 31.823 -0.084 0.000 1.090 101 V HN 0.822 nan 8.190 nan 0.000 0.449 102 N N 0.877 119.487 118.700 -0.150 0.000 2.331 102 N HA 0.026 4.766 4.740 0.000 0.000 0.180 102 N C 0.012 175.559 175.510 0.062 0.000 1.019 102 N CA 1.464 54.468 53.050 -0.076 0.000 0.881 102 N CB 0.013 38.399 38.487 -0.168 0.000 0.972 102 N HN 1.101 nan 8.380 nan 0.000 0.435 103 D N -3.007 117.499 120.400 0.177 0.000 2.725 103 D HA 0.045 4.685 4.640 0.000 0.000 0.292 103 D C 0.193 176.606 176.300 0.189 0.000 1.288 103 D CA -0.708 53.394 54.000 0.170 0.000 0.784 103 D CB 0.007 40.908 40.800 0.167 0.000 1.308 103 D HN -0.071 nan 8.370 nan 0.000 0.429 104 I N 0.509 121.149 120.570 0.115 0.000 2.567 104 I HA -0.193 3.977 4.170 0.000 0.000 0.257 104 I C 1.793 177.971 176.117 0.101 0.000 1.184 104 I CA 1.639 62.996 61.300 0.095 0.000 1.451 104 I CB -0.039 37.998 38.000 0.062 0.000 1.089 104 I HN 0.551 nan 8.210 nan 0.000 0.441 105 S N -0.176 115.560 115.700 0.060 0.000 2.442 105 S HA -0.201 4.269 4.470 0.000 0.000 0.236 105 S C 1.519 176.111 174.600 -0.014 0.000 1.007 105 S CA 0.927 59.108 58.200 -0.032 0.000 0.965 105 S CB -0.614 62.478 63.200 -0.181 0.000 0.773 105 S HN 0.606 nan 8.310 nan 0.000 0.504 106 Y N 1.196 121.571 120.300 0.125 0.000 2.457 106 Y HA 0.295 4.845 4.550 0.000 0.000 0.263 106 Y C 1.868 177.655 175.900 -0.188 0.000 1.164 106 Y CA -0.324 57.771 58.100 -0.008 0.000 1.274 106 Y CB -0.300 38.118 38.460 -0.070 0.000 1.097 106 Y HN 0.334 nan 8.280 nan 0.000 0.523 107 D N 0.717 121.181 120.400 0.106 0.000 2.149 107 D HA -0.234 4.406 4.640 0.000 0.000 0.198 107 D C 2.047 178.340 176.300 -0.011 0.000 0.990 107 D CA 1.770 55.795 54.000 0.041 0.000 0.839 107 D CB -0.237 40.615 40.800 0.087 0.000 0.948 107 D HN 0.493 nan 8.370 nan 0.000 0.460 108 W N 1.924 123.248 121.300 0.040 0.000 2.350 108 W HA -0.179 4.481 4.660 0.000 0.000 0.289 108 W C 1.159 177.699 176.519 0.035 0.000 1.215 108 W CA 1.218 58.578 57.345 0.026 0.000 1.236 108 W CB -0.860 28.606 29.460 0.009 0.000 1.130 108 W HN 0.194 nan 8.180 nan 0.000 0.541 109 K N 0.504 120.303 120.400 -1.001 0.000 2.387 109 K HA 0.485 4.805 4.320 0.000 0.000 0.198 109 K C 1.565 177.917 176.600 -0.413 0.000 1.022 109 K CA 0.634 56.356 56.287 -0.943 0.000 1.128 109 K CB 0.020 31.559 32.500 -1.601 0.000 0.853 109 K HN -0.033 nan 8.250 nan 0.000 0.523 110 A N 0.946 123.611 122.820 -0.258 0.000 2.275 110 A HA 0.129 4.449 4.320 0.000 0.000 0.212 110 A C 0.099 177.639 177.584 -0.073 0.000 1.201 110 A CA 0.098 52.047 52.037 -0.147 0.000 0.843 110 A CB 0.150 19.087 19.000 -0.105 0.000 0.873 110 A HN 0.240 nan 8.150 nan 0.000 0.492 111 T N 0.910 115.435 114.554 -0.049 0.000 2.815 111 T HA 0.466 4.817 4.350 0.000 0.000 0.289 111 T C -0.272 174.436 174.700 0.014 0.000 1.000 111 T CA -0.452 61.647 62.100 -0.003 0.000 0.958 111 T CB 1.245 70.115 68.868 0.004 0.000 0.944 111 T HN 0.371 nan 8.240 nan 0.000 0.442 112 R N 1.343 121.881 120.500 0.065 0.000 2.536 112 R HA 0.810 5.150 4.340 0.000 0.000 0.279 112 R C -0.739 175.595 176.300 0.057 0.000 1.001 112 R CA -0.800 55.358 56.100 0.097 0.000 1.027 112 R CB 1.734 32.160 30.300 0.210 0.000 1.096 112 R HN 0.384 nan 8.270 nan 0.000 0.502 113 V N 0.725 120.530 119.914 -0.181 0.000 2.962 113 V HA 0.925 5.045 4.120 0.000 0.000 0.313 113 V C -0.480 174.960 176.094 -1.090 0.000 1.099 113 V CA -0.105 61.878 62.300 -0.529 0.000 0.971 113 V CB 1.977 33.624 31.823 -0.292 0.000 1.028 113 V HN 0.941 nan 8.190 nan 0.000 0.430 114 G N 3.309 111.049 108.800 -1.766 0.000 2.489 114 G HA2 0.550 4.510 3.960 0.000 0.000 0.305 114 G HA3 0.550 4.510 3.960 0.000 0.000 0.305 114 G C -1.857 172.343 174.900 -1.167 0.000 1.311 114 G CA -0.049 44.132 45.100 -1.532 0.000 0.813 114 G HN 1.493 nan 8.290 nan 0.000 0.480 115 Y N -0.877 119.124 120.300 -0.498 0.000 2.602 115 Y HA 0.854 5.404 4.550 0.000 0.000 0.342 115 Y C -0.673 175.439 175.900 0.353 0.000 1.029 115 Y CA -1.437 56.627 58.100 -0.059 0.000 1.080 115 Y CB 1.811 40.267 38.460 -0.007 0.000 1.284 115 Y HN 0.595 nan 8.280 nan 0.000 0.485 116 N N 1.083 120.089 118.700 0.509 0.000 2.367 116 N HA 0.327 5.067 4.740 0.000 0.000 0.278 116 N C -2.197 173.553 175.510 0.400 0.000 1.117 116 N CA -1.069 52.180 53.050 0.331 0.000 0.867 116 N CB 1.473 40.153 38.487 0.321 0.000 1.649 116 N HN 0.582 nan 8.380 nan 0.000 0.479 117 N N 1.407 120.250 118.700 0.239 0.000 2.372 117 N HA 0.455 5.195 4.740 0.000 0.000 0.291 117 N C -1.466 174.117 175.510 0.123 0.000 1.024 117 N CA -0.089 53.131 53.050 0.283 0.000 0.873 117 N CB 1.264 39.919 38.487 0.280 0.000 1.206 117 N HN 0.331 nan 8.380 nan 0.000 0.486 118 F N 0.145 120.242 119.950 0.246 0.000 2.508 118 F HA 0.477 5.004 4.527 0.001 0.000 0.325 118 F C 0.993 177.027 175.800 0.390 0.000 1.090 118 F CA -0.669 57.488 58.000 0.261 0.000 0.945 118 F CB 1.993 41.067 39.000 0.124 0.000 1.156 118 F HN 0.279 nan 8.300 nan 0.000 0.463 119 T N -0.696 114.215 114.554 0.595 0.000 2.916 119 T HA 0.567 4.917 4.350 0.000 0.000 0.292 119 T C -0.408 174.495 174.700 0.338 0.000 1.064 119 T CA -1.284 61.115 62.100 0.499 0.000 1.011 119 T CB 1.612 70.632 68.868 0.254 0.000 1.152 119 T HN 0.491 nan 8.240 nan 0.000 0.510 120 R N 0.669 121.125 120.500 -0.074 0.000 2.543 120 R HA 0.241 4.581 4.340 0.000 0.000 0.277 120 R C 1.099 177.271 176.300 -0.213 0.000 1.074 120 R CA -0.646 55.166 56.100 -0.481 0.000 1.076 120 R CB 0.643 30.565 30.300 -0.629 0.000 0.993 120 R HN 0.565 nan 8.270 nan 0.000 0.459 121 L N 1.756 122.842 121.223 -0.229 0.000 1.994 121 L HA -0.075 4.266 4.340 0.000 0.000 0.208 121 L C 0.920 177.724 176.870 -0.109 0.000 1.071 121 L CA 1.918 56.689 54.840 -0.116 0.000 0.745 121 L CB -0.312 41.685 42.059 -0.104 0.000 0.892 121 L HN 0.498 nan 8.230 nan 0.000 0.431 122 S N 0.000 115.612 115.700 -0.147 0.000 2.498 122 S HA 0.000 4.470 4.470 0.000 0.000 0.327 122 S CA 0.000 58.131 58.200 -0.115 0.000 1.107 122 S CB 0.000 63.134 63.200 -0.110 0.000 0.593 122 S HN 0.000 nan 8.310 nan 0.000 0.517