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 1ona_1_C DATA FIRST_RESID 1 DATA SEQUENCE ADTIVAVELD TYPNTDIGDP SYPHIGIDIK SVRSKKTAKW NMQNGKVGTA DATA SEQUENCE HIIYNSVDKR LSAVVSYPNA DSATVSYDVD LDNVLPEWVR VGLSASTGLY DATA SEQUENCE KETNTILSWS FTSKLKXXXX XXTNALHFMF NQFSKDQKDL ILQGDATTGT DATA SEQUENCE DGNLELTRVS SNGSPQGSSV GRALFYAPVH IWESSAVVAS FEATFTFLIK DATA SEQUENCE SPDSHPADGI AFFISNIDSS IPSGSTGRLL GLFPDAN 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.588 177.584 0.006 0.000 1.274 1 A CA 0.000 52.040 52.037 0.005 0.000 0.836 1 A CB 0.000 19.001 19.000 0.001 0.000 0.831 2 D N 1.437 121.830 120.400 -0.011 0.000 2.344 2 D HA 0.518 5.154 4.640 -0.006 0.000 0.244 2 D C -0.493 175.818 176.300 0.019 0.000 1.134 2 D CA 0.591 54.582 54.000 -0.015 0.000 0.930 2 D CB 0.865 41.622 40.800 -0.073 0.000 1.175 2 D HN 0.360 nan 8.370 nan 0.000 0.437 3 T N 1.666 116.242 114.554 0.036 0.000 2.758 3 T HA 0.459 4.805 4.350 -0.006 0.000 0.285 3 T C 0.029 174.770 174.700 0.067 0.000 0.981 3 T CA -0.598 61.547 62.100 0.074 0.000 0.965 3 T CB 0.618 69.541 68.868 0.092 0.000 0.927 3 T HN 0.114 nan 8.240 nan 0.000 0.448 4 I N 3.560 124.189 120.570 0.099 0.000 2.498 4 I HA 0.480 4.646 4.170 -0.006 0.000 0.290 4 I C -0.582 175.641 176.117 0.176 0.000 1.032 4 I CA -0.939 60.405 61.300 0.074 0.000 1.073 4 I CB 2.023 39.935 38.000 -0.147 0.000 1.251 4 I HN 0.322 nan 8.210 nan 0.000 0.426 5 V N 5.158 125.162 119.914 0.150 0.000 2.443 5 V HA 0.850 4.966 4.120 -0.006 0.000 0.293 5 V C -0.050 176.152 176.094 0.180 0.000 1.021 5 V CA -0.343 62.063 62.300 0.177 0.000 0.848 5 V CB 1.712 33.628 31.823 0.155 0.000 0.998 5 V HN 0.933 nan 8.190 nan 0.000 0.424 6 A N 4.381 127.335 122.820 0.222 0.000 2.594 6 A HA 0.928 5.244 4.320 -0.006 0.000 0.291 6 A C -1.506 176.233 177.584 0.258 0.000 1.105 6 A CA -0.605 51.569 52.037 0.229 0.000 0.694 6 A CB 2.281 21.389 19.000 0.180 0.000 1.291 6 A HN 0.582 nan 8.150 nan 0.000 0.410 7 V N 2.168 122.260 119.914 0.296 0.000 2.350 7 V HA 0.409 4.525 4.120 -0.006 0.000 0.285 7 V C -0.182 176.016 176.094 0.173 0.000 1.014 7 V CA -0.335 62.113 62.300 0.247 0.000 0.831 7 V CB 1.115 33.125 31.823 0.312 0.000 1.000 7 V HN 0.996 nan 8.190 nan 0.000 0.433 8 E N 5.339 125.597 120.200 0.097 0.000 2.222 8 E HA 0.710 5.056 4.350 -0.006 0.000 0.272 8 E C -1.454 175.091 176.600 -0.093 0.000 0.982 8 E CA -0.997 55.421 56.400 0.030 0.000 0.842 8 E CB 2.007 31.742 29.700 0.058 0.000 1.144 8 E HN 0.345 nan 8.360 nan 0.000 0.397 9 L N 2.696 123.822 121.223 -0.162 0.000 2.408 9 L HA 0.235 4.571 4.340 -0.006 0.000 0.257 9 L C -0.796 176.064 176.870 -0.017 0.000 1.053 9 L CA -0.369 54.244 54.840 -0.378 0.000 0.922 9 L CB 0.948 42.605 42.059 -0.670 0.000 1.261 9 L HN 0.612 nan 8.230 nan 0.000 0.458 10 D N 0.872 121.249 120.400 -0.038 0.000 2.393 10 D HA 0.094 4.730 4.640 -0.006 0.000 0.232 10 D C 1.353 177.754 176.300 0.167 0.000 1.192 10 D CA 0.132 54.112 54.000 -0.033 0.000 0.882 10 D CB 1.237 41.783 40.800 -0.424 0.000 1.038 10 D HN 0.600 nan 8.370 nan 0.000 0.499 11 T N 1.185 115.912 114.554 0.288 0.000 3.023 11 T HA -0.090 4.256 4.350 -0.006 0.000 0.266 11 T C 0.748 175.616 174.700 0.279 0.000 1.093 11 T CA 0.473 62.727 62.100 0.255 0.000 1.129 11 T CB -0.103 68.900 68.868 0.225 0.000 0.899 11 T HN 0.346 nan 8.240 nan 0.000 0.491 12 Y N 3.597 123.978 120.300 0.135 0.000 2.326 12 Y HA 0.461 5.007 4.550 -0.006 0.000 0.331 12 Y C -2.820 173.150 175.900 0.117 0.000 0.962 12 Y CA -3.196 54.967 58.100 0.105 0.000 1.167 12 Y CB 1.935 40.419 38.460 0.040 0.000 1.148 12 Y HN -0.044 nan 8.280 nan 0.000 0.463 13 P HA 0.150 nan 4.420 nan 0.000 0.276 13 P C -1.359 175.779 177.300 -0.270 0.000 1.253 13 P CA -0.076 62.934 63.100 -0.150 0.000 0.766 13 P CB 0.716 32.310 31.700 -0.177 0.000 0.845 14 N N 1.627 120.305 118.700 -0.037 0.000 3.044 14 N HA 0.126 4.862 4.740 -0.006 0.000 0.254 14 N C 0.963 176.452 175.510 -0.033 0.000 1.253 14 N CA -0.294 52.765 53.050 0.014 0.000 0.944 14 N CB 0.146 38.702 38.487 0.116 0.000 1.217 14 N HN 0.227 nan 8.380 nan 0.000 0.498 15 T N -0.927 113.577 114.554 -0.083 0.000 2.869 15 T HA -0.211 4.135 4.350 -0.006 0.000 0.270 15 T C 1.400 176.067 174.700 -0.054 0.000 1.082 15 T CA 1.506 63.552 62.100 -0.090 0.000 1.123 15 T CB -0.170 68.640 68.868 -0.097 0.000 0.856 15 T HN 0.561 nan 8.240 nan 0.000 0.499 16 D N 2.378 122.763 120.400 -0.026 0.000 2.178 16 D HA -0.097 4.539 4.640 -0.006 0.000 0.202 16 D C 1.586 177.877 176.300 -0.016 0.000 0.974 16 D CA 0.616 54.608 54.000 -0.013 0.000 0.841 16 D CB -0.676 40.128 40.800 0.006 0.000 0.953 16 D HN 0.662 nan 8.370 nan 0.000 0.478 17 I N -4.425 116.138 120.570 -0.012 0.000 3.805 17 I HA 0.631 4.797 4.170 -0.006 0.000 0.337 17 I C 1.088 177.183 176.117 -0.038 0.000 1.539 17 I CA -0.184 61.105 61.300 -0.019 0.000 1.176 17 I CB 0.325 38.322 38.000 -0.004 0.000 1.248 17 I HN 0.069 nan 8.210 nan 0.000 0.437 18 G N 0.519 109.287 108.800 -0.053 0.000 2.175 18 G HA2 -0.238 3.718 3.960 -0.006 0.000 0.244 18 G HA3 -0.238 3.718 3.960 -0.006 0.000 0.244 18 G C -0.255 174.576 174.900 -0.115 0.000 0.982 18 G CA 0.041 45.096 45.100 -0.076 0.000 0.641 18 G HN 0.504 nan 8.290 nan 0.000 0.527 19 D N 1.841 122.171 120.400 -0.117 0.000 2.341 19 D HA 0.471 5.107 4.640 -0.006 0.000 0.245 19 D C -1.295 174.794 176.300 -0.352 0.000 1.106 19 D CA -1.040 52.826 54.000 -0.224 0.000 0.905 19 D CB 1.264 42.021 40.800 -0.070 0.000 1.202 19 D HN 0.216 nan 8.370 nan 0.000 0.426 20 P HA 0.086 nan 4.420 nan 0.000 0.275 20 P C -0.195 176.691 177.300 -0.690 0.000 1.266 20 P CA -0.436 62.253 63.100 -0.685 0.000 0.793 20 P CB 0.535 31.652 31.700 -0.971 0.000 1.074 21 S N -0.278 115.012 115.700 -0.685 0.000 2.942 21 S HA 0.148 4.614 4.470 -0.006 0.000 0.244 21 S C -0.237 174.224 174.600 -0.231 0.000 1.011 21 S CA 0.099 58.086 58.200 -0.356 0.000 1.102 21 S CB -1.557 61.564 63.200 -0.132 0.000 0.812 21 S HN 0.455 nan 8.310 nan 0.000 0.486 22 Y N -3.744 116.581 120.300 0.043 0.000 2.702 22 Y HA 0.541 5.087 4.550 -0.006 0.000 0.336 22 Y C -3.650 172.399 175.900 0.248 0.000 1.203 22 Y CA -3.484 54.672 58.100 0.093 0.000 1.072 22 Y CB -0.297 38.205 38.460 0.069 0.000 1.327 22 Y HN -0.233 nan 8.280 nan 0.000 0.456 23 P HA 0.183 nan 4.420 nan 0.000 0.267 23 P C -0.744 176.957 177.300 0.669 0.000 1.200 23 P CA 0.887 64.226 63.100 0.399 0.000 0.772 23 P CB 0.256 32.021 31.700 0.109 0.000 0.855 24 H N 0.833 120.233 119.070 0.550 0.000 2.981 24 H HA 0.564 5.116 4.556 -0.006 0.000 0.327 24 H C -0.925 174.627 175.328 0.374 0.000 1.342 24 H CA -1.066 55.287 56.048 0.509 0.000 1.123 24 H CB 0.572 30.565 29.762 0.385 0.000 1.851 24 H HN 0.303 nan 8.280 nan 0.000 0.531 25 I N -0.913 119.793 120.570 0.227 0.000 2.603 25 I HA 0.908 5.074 4.170 -0.006 0.000 0.300 25 I C -0.242 175.957 176.117 0.136 0.000 1.017 25 I CA -0.876 60.414 61.300 -0.016 0.000 1.098 25 I CB 2.260 40.151 38.000 -0.183 0.000 1.279 25 I HN 0.816 nan 8.210 nan 0.000 0.437 26 G N 4.581 113.439 108.800 0.097 0.000 2.682 26 G HA2 0.673 4.629 3.960 -0.006 0.000 0.290 26 G HA3 0.673 4.629 3.960 -0.006 0.000 0.290 26 G C -1.584 173.374 174.900 0.098 0.000 1.425 26 G CA -0.825 44.355 45.100 0.133 0.000 0.807 26 G HN 0.629 nan 8.290 nan 0.000 0.482 27 I N 1.495 122.102 120.570 0.062 0.000 2.382 27 I HA 0.263 4.429 4.170 -0.006 0.000 0.285 27 I C -1.178 174.927 176.117 -0.019 0.000 1.007 27 I CA -0.751 60.584 61.300 0.058 0.000 1.142 27 I CB 1.849 39.895 38.000 0.077 0.000 1.289 27 I HN 0.207 nan 8.210 nan 0.000 0.453 28 D N 7.838 128.278 120.400 0.066 0.000 2.280 28 D HA 0.394 5.030 4.640 -0.006 0.000 0.236 28 D C -0.234 176.123 176.300 0.095 0.000 1.082 28 D CA -0.185 53.846 54.000 0.052 0.000 0.834 28 D CB 2.279 43.189 40.800 0.183 0.000 1.100 28 D HN 0.172 nan 8.370 nan 0.000 0.486 29 I N 2.448 123.025 120.570 0.012 0.000 2.428 29 I HA 0.109 4.276 4.170 -0.006 0.000 0.279 29 I C 0.512 176.667 176.117 0.063 0.000 1.040 29 I CA -0.595 60.752 61.300 0.077 0.000 1.171 29 I CB 0.448 38.497 38.000 0.082 0.000 1.312 29 I HN 0.423 nan 8.210 nan 0.000 0.470 30 K N 1.873 122.370 120.400 0.163 0.000 3.069 30 K HA -0.193 4.124 4.320 -0.006 0.000 0.267 30 K C 0.107 176.685 176.600 -0.036 0.000 1.082 30 K CA 0.771 57.167 56.287 0.181 0.000 0.782 30 K CB -1.007 31.562 32.500 0.116 0.000 1.230 30 K HN 0.605 nan 8.250 nan 0.000 0.488 31 S N -0.845 114.623 115.700 -0.386 0.000 2.560 31 S HA 0.257 4.724 4.470 -0.006 0.000 0.283 31 S C 0.089 173.959 174.600 -1.217 0.000 1.141 31 S CA -0.380 57.350 58.200 -0.783 0.000 0.902 31 S CB 2.113 65.103 63.200 -0.350 0.000 1.104 31 S HN 0.176 nan 8.310 nan 0.000 0.454 32 V N 4.477 123.548 119.914 -1.406 0.000 3.141 32 V HA 0.251 4.367 4.120 -0.006 0.000 0.265 32 V C 0.882 176.803 176.094 -0.288 0.000 1.126 32 V CA 1.150 62.995 62.300 -0.758 0.000 1.141 32 V CB -0.515 31.107 31.823 -0.335 0.000 0.743 32 V HN 0.709 nan 8.190 nan 0.000 0.492 33 R N 1.559 121.888 120.500 -0.285 0.000 2.308 33 R HA 0.280 4.616 4.340 -0.006 0.000 0.325 33 R C 0.444 176.658 176.300 -0.143 0.000 1.161 33 R CA -0.064 55.943 56.100 -0.154 0.000 1.022 33 R CB 0.442 30.659 30.300 -0.138 0.000 1.091 33 R HN 0.344 nan 8.270 nan 0.000 0.497 34 S N 2.944 118.593 115.700 -0.084 0.000 2.642 34 S HA -0.070 4.396 4.470 -0.006 0.000 0.308 34 S C 1.242 175.752 174.600 -0.149 0.000 1.255 34 S CA 0.075 58.228 58.200 -0.079 0.000 1.057 34 S CB 0.495 63.705 63.200 0.016 0.000 0.785 34 S HN 0.446 nan 8.310 nan 0.000 0.500 35 K N 1.557 121.789 120.400 -0.280 0.000 2.288 35 K HA 0.074 4.390 4.320 -0.006 0.000 0.201 35 K C 0.507 176.905 176.600 -0.337 0.000 1.048 35 K CA 0.966 56.977 56.287 -0.460 0.000 0.956 35 K CB -0.062 31.767 32.500 -1.118 0.000 0.746 35 K HN 0.518 nan 8.250 nan 0.000 0.461 36 K N 0.197 120.474 120.400 -0.205 0.000 2.561 36 K HA 0.142 4.458 4.320 -0.006 0.000 0.254 36 K C -1.137 175.491 176.600 0.048 0.000 0.942 36 K CA -0.271 56.010 56.287 -0.011 0.000 0.818 36 K CB 1.531 34.095 32.500 0.107 0.000 1.306 36 K HN 0.026 nan 8.250 nan 0.000 0.435 37 T N -0.127 114.480 114.554 0.089 0.000 2.858 37 T HA 0.962 5.308 4.350 -0.006 0.000 0.285 37 T C -0.966 173.843 174.700 0.181 0.000 1.052 37 T CA -0.676 61.518 62.100 0.157 0.000 1.009 37 T CB 1.790 70.743 68.868 0.142 0.000 1.241 37 T HN 0.733 nan 8.240 nan 0.000 0.542 38 A N 0.642 123.615 122.820 0.254 0.000 2.589 38 A HA 0.678 4.994 4.320 -0.006 0.000 0.296 38 A C -0.671 177.117 177.584 0.340 0.000 1.062 38 A CA -0.992 51.185 52.037 0.234 0.000 0.686 38 A CB 1.385 20.484 19.000 0.165 0.000 1.282 38 A HN 1.067 nan 8.150 nan 0.000 0.404 39 K N 0.605 121.145 120.400 0.234 0.000 2.382 39 K HA 0.275 4.591 4.320 -0.006 0.000 0.275 39 K C -1.157 175.626 176.600 0.305 0.000 1.009 39 K CA 0.084 56.458 56.287 0.145 0.000 0.970 39 K CB 0.518 32.765 32.500 -0.422 0.000 0.934 39 K HN 0.679 nan 8.250 nan 0.000 0.479 40 W N 4.305 125.690 121.300 0.142 0.000 2.830 40 W HA 0.317 4.973 4.660 -0.006 0.000 0.335 40 W C -1.533 175.064 176.519 0.131 0.000 1.043 40 W CA -1.075 56.356 57.345 0.143 0.000 1.239 40 W CB 0.561 30.122 29.460 0.169 0.000 1.378 40 W HN 0.569 nan 8.180 nan 0.000 0.456 41 N N 6.168 124.871 118.700 0.004 0.000 2.663 41 N HA 0.092 4.828 4.740 -0.006 0.000 0.250 41 N C 0.410 175.636 175.510 -0.473 0.000 1.129 41 N CA -0.317 52.615 53.050 -0.195 0.000 0.995 41 N CB 0.471 38.919 38.487 -0.065 0.000 1.324 41 N HN 0.244 nan 8.380 nan 0.000 0.512 42 M N 1.673 120.745 119.600 -0.880 0.000 2.248 42 M HA 0.003 4.479 4.480 -0.006 0.000 0.345 42 M C -0.413 175.578 176.300 -0.515 0.000 1.243 42 M CA 0.647 55.370 55.300 -0.961 0.000 1.090 42 M CB 0.320 32.234 32.600 -1.144 0.000 1.683 42 M HN 0.464 nan 8.290 nan 0.000 0.450 43 Q N 3.716 123.172 119.800 -0.572 0.000 2.462 43 Q HA 0.209 4.546 4.340 -0.006 0.000 0.247 43 Q C -0.634 175.211 176.000 -0.259 0.000 1.044 43 Q CA -0.525 54.927 55.803 -0.585 0.000 0.803 43 Q CB 0.623 28.717 28.738 -1.073 0.000 1.190 43 Q HN 0.579 nan 8.270 nan 0.000 0.507 44 N N 1.131 119.742 118.700 -0.148 0.000 2.359 44 N HA -0.024 4.712 4.740 -0.006 0.000 0.261 44 N C 0.977 176.477 175.510 -0.017 0.000 1.267 44 N CA 2.040 55.067 53.050 -0.037 0.000 0.864 44 N CB 0.501 38.963 38.487 -0.042 0.000 1.063 44 N HN 0.811 nan 8.380 nan 0.000 0.474 45 G N 2.204 111.034 108.800 0.050 0.000 2.217 45 G HA2 -0.229 3.727 3.960 -0.006 0.000 0.246 45 G HA3 -0.229 3.727 3.960 -0.006 0.000 0.246 45 G C -0.256 174.685 174.900 0.067 0.000 0.990 45 G CA 0.273 45.404 45.100 0.052 0.000 0.627 45 G HN 0.629 nan 8.290 nan 0.000 0.522 46 K N 0.579 121.027 120.400 0.080 0.000 2.123 46 K HA 0.682 4.998 4.320 -0.006 0.000 0.259 46 K C 0.223 176.981 176.600 0.263 0.000 0.960 46 K CA -0.845 55.522 56.287 0.134 0.000 0.872 46 K CB 2.157 34.684 32.500 0.046 0.000 1.079 46 K HN 0.130 nan 8.250 nan 0.000 0.440 47 V N 2.086 122.083 119.914 0.138 0.000 2.455 47 V HA 0.283 4.399 4.120 -0.006 0.000 0.273 47 V C 0.916 176.836 176.094 -0.289 0.000 1.045 47 V CA -0.172 62.096 62.300 -0.055 0.000 0.976 47 V CB 0.839 32.636 31.823 -0.043 0.000 0.993 47 V HN 0.857 nan 8.190 nan 0.000 0.475 48 G N 3.619 111.811 108.800 -1.013 0.000 2.521 48 G HA2 0.684 4.640 3.960 -0.006 0.000 0.323 48 G HA3 0.684 4.640 3.960 -0.006 0.000 0.323 48 G C -0.630 173.550 174.900 -1.200 0.000 1.211 48 G CA -0.416 43.746 45.100 -1.564 0.000 0.979 48 G HN 0.584 nan 8.290 nan 0.000 0.490 49 T N -0.371 113.757 114.554 -0.711 0.000 2.916 49 T HA 0.655 5.002 4.350 -0.006 0.000 0.298 49 T C -0.526 173.925 174.700 -0.415 0.000 1.031 49 T CA -0.095 61.727 62.100 -0.463 0.000 0.993 49 T CB 1.714 70.349 68.868 -0.388 0.000 1.045 49 T HN 0.983 nan 8.240 nan 0.000 0.454 50 A N 2.864 125.302 122.820 -0.637 0.000 2.355 50 A HA 0.763 5.079 4.320 -0.006 0.000 0.317 50 A C -1.074 176.108 177.584 -0.669 0.000 1.094 50 A CA -0.741 50.893 52.037 -0.673 0.000 0.764 50 A CB 0.900 19.287 19.000 -1.021 0.000 1.230 50 A HN 0.880 nan 8.150 nan 0.000 0.448 51 H N 1.880 120.827 119.070 -0.204 0.000 2.547 51 H HA 0.557 5.110 4.556 -0.006 0.000 0.342 51 H C -1.289 173.990 175.328 -0.081 0.000 1.048 51 H CA -0.248 55.729 56.048 -0.119 0.000 1.204 51 H CB 1.597 31.309 29.762 -0.083 0.000 1.493 51 H HN 0.503 nan 8.280 nan 0.000 0.511 52 I N 4.524 125.123 120.570 0.048 0.000 2.569 52 I HA 0.380 4.546 4.170 -0.006 0.000 0.296 52 I C 0.067 176.216 176.117 0.053 0.000 1.028 52 I CA -0.593 60.745 61.300 0.062 0.000 1.082 52 I CB 2.053 40.082 38.000 0.049 0.000 1.264 52 I HN 0.445 nan 8.210 nan 0.000 0.429 53 I N 2.415 123.001 120.570 0.027 0.000 2.775 53 I HA 0.603 4.769 4.170 -0.006 0.000 0.295 53 I C -1.918 174.099 176.117 -0.166 0.000 1.287 53 I CA -0.949 60.290 61.300 -0.103 0.000 1.029 53 I CB 2.348 40.288 38.000 -0.099 0.000 1.282 53 I HN 0.593 nan 8.210 nan 0.000 0.426 54 Y N 4.439 124.374 120.300 -0.608 0.000 2.544 54 Y HA 0.646 5.192 4.550 -0.006 0.000 0.342 54 Y C -1.761 173.868 175.900 -0.450 0.000 1.062 54 Y CA -0.587 57.168 58.100 -0.576 0.000 1.023 54 Y CB 2.135 40.044 38.460 -0.919 0.000 1.308 54 Y HN 0.913 nan 8.280 nan 0.000 0.457 55 N N 0.305 118.411 118.700 -0.991 0.000 2.308 55 N HA 0.268 5.005 4.740 -0.006 0.000 0.283 55 N C -0.488 174.555 175.510 -0.777 0.000 1.105 55 N CA -0.237 52.429 53.050 -0.640 0.000 0.840 55 N CB 1.720 39.990 38.487 -0.361 0.000 1.633 55 N HN 0.452 nan 8.380 nan 0.000 0.476 56 S N 0.122 115.585 115.700 -0.395 0.000 2.474 56 S HA -0.095 4.371 4.470 -0.006 0.000 0.235 56 S C 1.268 175.748 174.600 -0.200 0.000 0.997 56 S CA 0.851 58.909 58.200 -0.237 0.000 0.949 56 S CB -0.537 62.633 63.200 -0.051 0.000 0.766 56 S HN 0.385 nan 8.310 nan 0.000 0.517 57 V N 2.329 122.119 119.914 -0.207 0.000 2.283 57 V HA -0.097 4.020 4.120 -0.006 0.000 0.243 57 V C 2.315 178.314 176.094 -0.159 0.000 1.039 57 V CA 2.028 64.238 62.300 -0.150 0.000 1.016 57 V CB -0.665 31.079 31.823 -0.130 0.000 0.650 57 V HN 0.439 nan 8.190 nan 0.000 0.449 58 D N -0.638 119.635 120.400 -0.211 0.000 2.240 58 D HA 0.020 4.656 4.640 -0.006 0.000 0.206 58 D C 1.009 177.195 176.300 -0.191 0.000 0.963 58 D CA 0.326 54.218 54.000 -0.181 0.000 0.863 58 D CB -0.108 40.583 40.800 -0.182 0.000 0.973 58 D HN 0.391 nan 8.370 nan 0.000 0.501 59 K N 0.051 120.254 120.400 -0.328 0.000 3.125 59 K HA -0.211 4.105 4.320 -0.006 0.000 0.268 59 K C 0.060 176.638 176.600 -0.036 0.000 1.078 59 K CA 0.277 56.427 56.287 -0.228 0.000 0.775 59 K CB -1.078 31.406 32.500 -0.028 0.000 1.253 59 K HN 0.125 nan 8.250 nan 0.000 0.486 60 R N 1.118 121.532 120.500 -0.143 0.000 2.534 60 R HA 0.403 4.740 4.340 -0.006 0.000 0.301 60 R C -1.246 175.143 176.300 0.148 0.000 0.961 60 R CA -0.896 55.215 56.100 0.019 0.000 0.871 60 R CB 1.002 31.273 30.300 -0.049 0.000 1.170 60 R HN 0.109 nan 8.270 nan 0.000 0.446 61 L N 2.893 124.290 121.223 0.290 0.000 2.265 61 L HA 0.465 4.801 4.340 -0.006 0.000 0.289 61 L C -1.166 175.827 176.870 0.206 0.000 1.033 61 L CA 0.350 55.382 54.840 0.320 0.000 0.814 61 L CB 1.674 43.953 42.059 0.366 0.000 1.203 61 L HN 0.524 nan 8.230 nan 0.000 0.423 62 S N 3.301 119.083 115.700 0.137 0.000 2.566 62 S HA 0.981 5.447 4.470 -0.006 0.000 0.298 62 S C -0.821 173.839 174.600 0.100 0.000 1.083 62 S CA -0.373 57.889 58.200 0.103 0.000 0.978 62 S CB 1.866 65.095 63.200 0.048 0.000 1.073 62 S HN 0.919 nan 8.310 nan 0.000 0.491 63 A N 1.307 124.177 122.820 0.085 0.000 2.515 63 A HA 0.840 5.157 4.320 -0.006 0.000 0.298 63 A C -1.622 175.982 177.584 0.034 0.000 1.059 63 A CA -0.666 51.408 52.037 0.062 0.000 0.698 63 A CB 1.378 20.418 19.000 0.065 0.000 1.289 63 A HN 0.653 nan 8.150 nan 0.000 0.404 64 V N 1.438 121.365 119.914 0.022 0.000 2.612 64 V HA 0.506 4.622 4.120 -0.006 0.000 0.301 64 V C -0.681 175.394 176.094 -0.031 0.000 1.059 64 V CA -0.589 61.726 62.300 0.026 0.000 0.886 64 V CB 1.470 33.344 31.823 0.085 0.000 1.007 64 V HN 0.743 nan 8.190 nan 0.000 0.426 65 V N 3.912 123.782 119.914 -0.072 0.000 2.459 65 V HA 0.880 4.996 4.120 -0.006 0.000 0.295 65 V C 0.130 176.235 176.094 0.019 0.000 1.029 65 V CA -0.191 62.036 62.300 -0.122 0.000 0.874 65 V CB 1.857 33.464 31.823 -0.359 0.000 0.985 65 V HN 1.085 nan 8.190 nan 0.000 0.438 66 S N 3.603 119.283 115.700 -0.033 0.000 2.579 66 S HA 0.823 5.289 4.470 -0.006 0.000 0.272 66 S C -1.623 172.887 174.600 -0.150 0.000 1.141 66 S CA -0.821 57.396 58.200 0.029 0.000 0.843 66 S CB 1.698 64.933 63.200 0.059 0.000 1.122 66 S HN 0.412 nan 8.310 nan 0.000 0.468 67 Y N 0.801 121.157 120.300 0.093 0.000 2.499 67 Y HA 0.617 5.163 4.550 -0.006 0.000 0.347 67 Y C -2.390 173.528 175.900 0.030 0.000 0.987 67 Y CA -2.147 55.977 58.100 0.040 0.000 1.044 67 Y CB 1.818 40.312 38.460 0.058 0.000 1.245 67 Y HN 0.517 nan 8.280 nan 0.000 0.461 68 P HA 0.003 nan 4.420 nan 0.000 0.265 68 P C -0.776 176.583 177.300 0.098 0.000 1.193 68 P CA 0.432 63.593 63.100 0.101 0.000 0.765 68 P CB 0.445 32.187 31.700 0.071 0.000 0.823 69 N N -1.172 117.571 118.700 0.072 0.000 2.782 69 N HA -0.145 4.591 4.740 -0.006 0.000 0.251 69 N C -0.263 175.285 175.510 0.062 0.000 1.101 69 N CA 0.858 53.941 53.050 0.055 0.000 0.764 69 N CB -1.441 37.070 38.487 0.040 0.000 1.122 69 N HN 0.710 nan 8.380 nan 0.000 0.561 70 A N -0.396 122.480 122.820 0.093 0.000 2.515 70 A HA 0.645 4.961 4.320 -0.006 0.000 0.296 70 A C -0.962 176.690 177.584 0.114 0.000 1.094 70 A CA -0.716 51.381 52.037 0.101 0.000 0.718 70 A CB 1.215 20.298 19.000 0.137 0.000 1.307 70 A HN 0.080 nan 8.150 nan 0.000 0.408 71 D N 1.235 121.696 120.400 0.102 0.000 2.368 71 D HA 0.435 5.071 4.640 -0.006 0.000 0.240 71 D C 0.745 177.134 176.300 0.148 0.000 1.169 71 D CA 0.721 54.781 54.000 0.101 0.000 0.906 71 D CB 0.783 41.630 40.800 0.078 0.000 1.187 71 D HN 0.593 nan 8.370 nan 0.000 0.435 72 S N -0.687 115.090 115.700 0.129 0.000 2.681 72 S HA 0.813 5.280 4.470 -0.006 0.000 0.299 72 S C -0.524 174.166 174.600 0.149 0.000 1.113 72 S CA -1.071 57.219 58.200 0.150 0.000 1.013 72 S CB 1.762 65.025 63.200 0.106 0.000 1.076 72 S HN 0.516 nan 8.310 nan 0.000 0.534 73 A N 1.059 123.977 122.820 0.164 0.000 2.324 73 A HA 0.785 5.101 4.320 -0.006 0.000 0.330 73 A C -0.207 177.422 177.584 0.075 0.000 1.165 73 A CA -0.687 51.437 52.037 0.144 0.000 0.813 73 A CB 0.947 20.078 19.000 0.218 0.000 1.197 73 A HN 0.801 nan 8.150 nan 0.000 0.484 74 T N 0.928 115.526 114.554 0.073 0.000 2.916 74 T HA 0.581 4.927 4.350 -0.006 0.000 0.298 74 T C -1.333 173.411 174.700 0.072 0.000 1.031 74 T CA -0.427 61.708 62.100 0.058 0.000 0.993 74 T CB 1.526 70.426 68.868 0.053 0.000 1.045 74 T HN 1.075 nan 8.240 nan 0.000 0.454 75 V N 2.254 122.213 119.914 0.075 0.000 2.808 75 V HA 0.818 4.934 4.120 -0.006 0.000 0.308 75 V C -1.317 174.847 176.094 0.117 0.000 1.099 75 V CA -0.256 62.105 62.300 0.102 0.000 0.920 75 V CB 2.319 34.208 31.823 0.109 0.000 1.014 75 V HN 0.973 nan 8.190 nan 0.000 0.425 76 S N 5.238 121.021 115.700 0.139 0.000 2.549 76 S HA 0.771 5.237 4.470 -0.006 0.000 0.280 76 S C -1.865 172.879 174.600 0.239 0.000 1.109 76 S CA -0.466 57.827 58.200 0.155 0.000 0.905 76 S CB 1.840 65.095 63.200 0.092 0.000 1.081 76 S HN 0.834 nan 8.310 nan 0.000 0.477 77 Y N 1.306 121.659 120.300 0.088 0.000 2.401 77 Y HA 0.287 4.833 4.550 -0.006 0.000 0.330 77 Y C -1.248 174.712 175.900 0.100 0.000 1.071 77 Y CA -0.752 57.400 58.100 0.088 0.000 1.049 77 Y CB 1.181 39.698 38.460 0.096 0.000 1.239 77 Y HN 0.601 nan 8.280 nan 0.000 0.437 78 D N 4.968 125.058 120.400 -0.518 0.000 2.382 78 D HA 0.300 4.936 4.640 -0.006 0.000 0.259 78 D C -1.150 174.927 176.300 -0.373 0.000 1.224 78 D CA 0.895 54.682 54.000 -0.354 0.000 0.894 78 D CB 1.315 41.925 40.800 -0.316 0.000 1.127 78 D HN 0.364 nan 8.370 nan 0.000 0.487 79 V N 3.530 123.431 119.914 -0.021 0.000 2.817 79 V HA 0.099 4.215 4.120 -0.006 0.000 0.303 79 V C -1.433 174.775 176.094 0.190 0.000 1.151 79 V CA -0.875 61.480 62.300 0.091 0.000 0.929 79 V CB 2.443 34.403 31.823 0.228 0.000 1.030 79 V HN 0.360 nan 8.190 nan 0.000 0.427 80 D N 5.646 126.112 120.400 0.109 0.000 2.456 80 D HA 0.285 4.921 4.640 -0.006 0.000 0.219 80 D C 1.139 177.463 176.300 0.040 0.000 1.126 80 D CA -0.171 53.892 54.000 0.105 0.000 0.890 80 D CB 1.186 41.995 40.800 0.015 0.000 1.025 80 D HN 0.596 nan 8.370 nan 0.000 0.511 81 L N 2.354 123.598 121.223 0.034 0.000 2.549 81 L HA -0.121 4.216 4.340 -0.006 0.000 0.230 81 L C 1.091 177.891 176.870 -0.116 0.000 1.162 81 L CA 0.562 55.375 54.840 -0.045 0.000 0.834 81 L CB -0.094 41.864 42.059 -0.168 0.000 0.947 81 L HN 0.278 nan 8.230 nan 0.000 0.452 82 D N -0.478 119.719 120.400 -0.339 0.000 2.277 82 D HA -0.112 4.525 4.640 -0.006 0.000 0.208 82 D C 1.594 177.549 176.300 -0.575 0.000 0.962 82 D CA 0.757 54.166 54.000 -0.985 0.000 0.865 82 D CB -0.155 40.050 40.800 -0.991 0.000 0.939 82 D HN 0.241 nan 8.370 nan 0.000 0.510 83 N N -0.268 118.285 118.700 -0.245 0.000 2.299 83 N HA 0.033 4.769 4.740 -0.006 0.000 0.187 83 N C 1.397 176.905 175.510 -0.003 0.000 1.099 83 N CA 0.086 53.073 53.050 -0.105 0.000 0.867 83 N CB 1.083 39.530 38.487 -0.065 0.000 0.974 83 N HN 0.067 nan 8.380 nan 0.000 0.477 84 V N -0.006 119.924 119.914 0.026 0.000 2.721 84 V HA 0.247 4.363 4.120 -0.006 0.000 0.236 84 V C 0.918 177.099 176.094 0.145 0.000 1.116 84 V CA 0.494 62.847 62.300 0.087 0.000 1.148 84 V CB 0.368 32.246 31.823 0.091 0.000 0.886 84 V HN -0.000 nan 8.190 nan 0.000 0.490 85 L N 1.868 123.214 121.223 0.204 0.000 2.387 85 L HA 0.449 4.785 4.340 -0.006 0.000 0.266 85 L C -2.346 174.828 176.870 0.506 0.000 1.059 85 L CA -1.768 53.245 54.840 0.288 0.000 0.801 85 L CB 1.341 43.565 42.059 0.274 0.000 1.223 85 L HN 0.122 nan 8.230 nan 0.000 0.456 86 P HA 0.151 nan 4.420 nan 0.000 0.278 86 P C -0.187 177.111 177.300 -0.003 0.000 1.258 86 P CA -0.469 62.813 63.100 0.303 0.000 0.811 86 P CB 1.023 32.821 31.700 0.163 0.000 1.063 87 E N 0.334 120.163 120.200 -0.618 0.000 2.086 87 E HA -0.183 4.163 4.350 -0.006 0.000 0.200 87 E C -0.164 176.085 176.600 -0.584 0.000 1.012 87 E CA 1.700 57.347 56.400 -1.256 0.000 0.812 87 E CB -0.113 28.996 29.700 -0.985 0.000 0.743 87 E HN 0.505 nan 8.360 nan 0.000 0.453 88 W N 0.460 121.611 121.300 -0.248 0.000 2.478 88 W HA 0.354 5.011 4.660 -0.006 0.000 0.318 88 W C -0.127 176.350 176.519 -0.070 0.000 1.062 88 W CA -0.696 56.566 57.345 -0.137 0.000 1.210 88 W CB 1.250 30.595 29.460 -0.192 0.000 1.325 88 W HN -0.208 nan 8.180 nan 0.000 0.496 89 V N 0.316 120.336 119.914 0.178 0.000 3.156 89 V HA 0.698 4.815 4.120 -0.006 0.000 0.310 89 V C -0.769 175.369 176.094 0.074 0.000 1.234 89 V CA -1.801 60.556 62.300 0.096 0.000 1.065 89 V CB 2.173 34.021 31.823 0.041 0.000 1.088 89 V HN 0.543 nan 8.190 nan 0.000 0.451 90 R N -0.093 120.406 120.500 -0.002 0.000 2.807 90 R HA 0.848 5.184 4.340 -0.006 0.000 0.276 90 R C -1.312 174.873 176.300 -0.191 0.000 0.979 90 R CA -0.548 55.523 56.100 -0.048 0.000 0.928 90 R CB 2.324 32.594 30.300 -0.050 0.000 1.191 90 R HN 1.034 nan 8.270 nan 0.000 0.471 91 V N -1.037 118.732 119.914 -0.243 0.000 2.769 91 V HA 1.024 5.140 4.120 -0.006 0.000 0.312 91 V C -0.124 175.748 176.094 -0.369 0.000 1.061 91 V CA -0.393 61.622 62.300 -0.474 0.000 0.931 91 V CB 1.681 33.193 31.823 -0.518 0.000 1.010 91 V HN 0.922 nan 8.190 nan 0.000 0.433 92 G N 2.309 110.550 108.800 -0.931 0.000 2.548 92 G HA2 0.612 4.569 3.960 -0.006 0.000 0.301 92 G HA3 0.612 4.569 3.960 -0.006 0.000 0.301 92 G C -1.933 172.361 174.900 -1.010 0.000 1.349 92 G CA -1.011 43.643 45.100 -0.743 0.000 0.792 92 G HN 0.884 nan 8.290 nan 0.000 0.481 93 L N 0.378 121.156 121.223 -0.741 0.000 2.342 93 L HA 0.817 5.153 4.340 -0.006 0.000 0.271 93 L C 0.186 176.973 176.870 -0.137 0.000 1.008 93 L CA -0.861 53.641 54.840 -0.564 0.000 0.818 93 L CB 2.112 43.634 42.059 -0.895 0.000 1.296 93 L HN 0.607 nan 8.230 nan 0.000 0.427 94 S N 1.145 116.792 115.700 -0.087 0.000 2.618 94 S HA 0.965 5.431 4.470 -0.006 0.000 0.277 94 S C -1.522 172.993 174.600 -0.142 0.000 1.138 94 S CA -0.125 58.019 58.200 -0.092 0.000 0.844 94 S CB 2.118 65.220 63.200 -0.164 0.000 1.127 94 S HN 0.862 nan 8.310 nan 0.000 0.474 95 A N 1.393 124.136 122.820 -0.128 0.000 2.599 95 A HA 0.806 5.122 4.320 -0.006 0.000 0.294 95 A C -0.716 176.822 177.584 -0.076 0.000 1.055 95 A CA -0.171 51.809 52.037 -0.094 0.000 0.683 95 A CB 0.963 19.910 19.000 -0.088 0.000 1.278 95 A HN 1.797 nan 8.150 nan 0.000 0.412 96 S N -0.387 115.284 115.700 -0.047 0.000 2.638 96 S HA 0.957 5.424 4.470 -0.006 0.000 0.274 96 S C -0.387 174.200 174.600 -0.022 0.000 1.157 96 S CA 0.108 58.283 58.200 -0.042 0.000 0.826 96 S CB 1.629 64.802 63.200 -0.045 0.000 1.139 96 S HN 2.246 nan 8.310 nan 0.000 0.474 97 T N -2.286 112.247 114.554 -0.035 0.000 2.883 97 T HA 0.898 5.244 4.350 -0.006 0.000 0.296 97 T C 0.339 174.995 174.700 -0.073 0.000 1.117 97 T CA -0.243 61.834 62.100 -0.038 0.000 1.006 97 T CB 1.233 70.083 68.868 -0.030 0.000 1.191 97 T HN 1.283 nan 8.240 nan 0.000 0.508 98 G N -0.130 108.602 108.800 -0.114 0.000 3.382 98 G HA2 0.459 4.415 3.960 -0.006 0.000 0.183 98 G HA3 0.459 4.415 3.960 -0.006 0.000 0.183 98 G C 0.437 175.200 174.900 -0.228 0.000 1.246 98 G CA -0.075 44.931 45.100 -0.158 0.000 0.828 98 G HN 0.752 nan 8.290 nan 0.000 0.728 99 L N -0.360 120.640 121.223 -0.372 0.000 2.056 99 L HA 0.337 4.673 4.340 -0.006 0.000 0.207 99 L C 0.439 176.902 176.870 -0.678 0.000 1.078 99 L CA 0.897 55.396 54.840 -0.569 0.000 0.749 99 L CB -0.629 40.937 42.059 -0.823 0.000 0.901 99 L HN 0.313 nan 8.230 nan 0.000 0.433 100 Y N 0.662 120.839 120.300 -0.205 0.000 2.376 100 Y HA 0.480 5.027 4.550 -0.006 0.000 0.325 100 Y C 0.445 176.284 175.900 -0.102 0.000 1.199 100 Y CA -0.937 57.075 58.100 -0.146 0.000 1.206 100 Y CB 0.659 38.993 38.460 -0.210 0.000 1.229 100 Y HN 0.069 nan 8.280 nan 0.000 0.480 101 K N 0.642 121.112 120.400 0.115 0.000 2.409 101 K HA 0.829 5.145 4.320 -0.006 0.000 0.252 101 K C -1.481 175.175 176.600 0.092 0.000 1.036 101 K CA -1.050 55.276 56.287 0.066 0.000 0.871 101 K CB 3.258 35.776 32.500 0.030 0.000 1.374 101 K HN 0.776 nan 8.250 nan 0.000 0.459 102 E N -0.313 119.931 120.200 0.074 0.000 2.392 102 E HA 0.133 4.479 4.350 -0.006 0.000 0.281 102 E C -1.437 175.209 176.600 0.076 0.000 1.088 102 E CA -0.971 55.482 56.400 0.088 0.000 0.850 102 E CB 1.232 31.001 29.700 0.115 0.000 1.267 102 E HN 0.701 nan 8.360 nan 0.000 0.438 103 T N -0.130 114.476 114.554 0.086 0.000 2.910 103 T HA 0.405 4.751 4.350 -0.006 0.000 0.293 103 T C -0.064 174.697 174.700 0.102 0.000 1.015 103 T CA -0.643 61.505 62.100 0.079 0.000 1.094 103 T CB 0.281 69.200 68.868 0.085 0.000 0.968 103 T HN 0.512 nan 8.240 nan 0.000 0.521 104 N N 0.982 119.725 118.700 0.072 0.000 2.696 104 N HA 0.238 4.974 4.740 -0.006 0.000 0.308 104 N C -0.973 174.572 175.510 0.058 0.000 1.915 104 N CA -0.495 52.598 53.050 0.073 0.000 0.906 104 N CB 0.849 39.345 38.487 0.015 0.000 1.284 104 N HN 0.597 nan 8.380 nan 0.000 0.488 105 T N 1.190 115.811 114.554 0.111 0.000 2.814 105 T HA 0.233 4.580 4.350 -0.006 0.000 0.297 105 T C 0.277 175.072 174.700 0.158 0.000 0.956 105 T CA -0.041 62.118 62.100 0.098 0.000 1.123 105 T CB 0.880 69.818 68.868 0.117 0.000 0.902 105 T HN 0.088 nan 8.240 nan 0.000 0.528 106 I N 4.487 125.107 120.570 0.083 0.000 2.354 106 I HA 0.222 4.388 4.170 -0.006 0.000 0.292 106 I C 0.479 176.762 176.117 0.278 0.000 0.989 106 I CA -0.708 60.697 61.300 0.175 0.000 1.188 106 I CB 1.458 39.455 38.000 -0.006 0.000 1.342 106 I HN 0.536 nan 8.210 nan 0.000 0.457 107 L N 4.591 126.039 121.223 0.375 0.000 2.463 107 L HA 0.138 4.475 4.340 -0.006 0.000 0.219 107 L C 0.777 177.947 176.870 0.499 0.000 1.088 107 L CA 0.591 55.661 54.840 0.384 0.000 0.849 107 L CB -0.274 41.926 42.059 0.236 0.000 1.012 107 L HN 0.794 nan 8.230 nan 0.000 0.468 108 S N -3.027 113.021 115.700 0.579 0.000 2.595 108 S HA 0.562 5.028 4.470 -0.006 0.000 0.270 108 S C -2.121 172.919 174.600 0.734 0.000 1.145 108 S CA -0.838 57.667 58.200 0.508 0.000 0.825 108 S CB 1.573 64.946 63.200 0.288 0.000 1.107 108 S HN 0.085 nan 8.310 nan 0.000 0.461 109 W N 1.729 123.303 121.300 0.456 0.000 3.953 109 W HA 0.659 5.316 4.660 -0.006 0.000 0.286 109 W C -1.548 175.211 176.519 0.400 0.000 1.256 109 W CA 0.121 57.782 57.345 0.527 0.000 1.244 109 W CB 1.161 31.045 29.460 0.707 0.000 1.262 109 W HN 1.436 nan 8.180 nan 0.000 0.522 110 S N 4.370 120.178 115.700 0.180 0.000 2.595 110 S HA 0.912 5.378 4.470 -0.006 0.000 0.281 110 S C -1.622 172.704 174.600 -0.457 0.000 1.117 110 S CA -0.699 57.308 58.200 -0.321 0.000 0.873 110 S CB 2.825 65.930 63.200 -0.160 0.000 1.108 110 S HN 0.913 nan 8.310 nan 0.000 0.477 111 F N 0.205 119.439 119.950 -1.194 0.000 2.628 111 F HA 0.676 5.200 4.527 -0.005 0.000 0.309 111 F C -1.510 173.865 175.800 -0.707 0.000 1.108 111 F CA 0.018 57.460 58.000 -0.930 0.000 0.971 111 F CB 1.978 40.207 39.000 -1.285 0.000 1.279 111 F HN 0.796 nan 8.300 nan 0.000 0.441 112 T N 3.246 117.171 114.554 -1.048 0.000 2.952 112 T HA 0.573 4.919 4.350 -0.006 0.000 0.305 112 T C -1.540 172.691 174.700 -0.781 0.000 1.064 112 T CA -0.817 60.913 62.100 -0.617 0.000 1.008 112 T CB 1.660 70.388 68.868 -0.233 0.000 1.078 112 T HN 0.612 nan 8.240 nan 0.000 0.459 113 S N 2.077 117.529 115.700 -0.412 0.000 2.547 113 S HA 0.699 5.166 4.470 -0.006 0.000 0.281 113 S C -1.602 172.984 174.600 -0.023 0.000 1.118 113 S CA -0.798 57.310 58.200 -0.154 0.000 0.947 113 S CB 0.759 63.998 63.200 0.064 0.000 1.053 113 S HN 0.598 nan 8.310 nan 0.000 0.482 114 K N 2.621 123.024 120.400 0.004 0.000 2.482 114 K HA 0.521 4.838 4.320 -0.006 0.000 0.251 114 K C -1.825 174.779 176.600 0.006 0.000 0.936 114 K CA -0.798 55.488 56.287 -0.002 0.000 0.791 114 K CB 1.999 34.481 32.500 -0.030 0.000 1.213 114 K HN 0.373 nan 8.250 nan 0.000 0.428 115 L N 4.575 125.790 121.223 -0.013 0.000 2.337 115 L HA 0.318 4.654 4.340 -0.006 0.000 0.269 115 L C -0.696 176.155 176.870 -0.031 0.000 1.018 115 L CA -0.121 54.694 54.840 -0.042 0.000 0.876 115 L CB 0.463 42.443 42.059 -0.132 0.000 1.236 115 L HN 0.562 nan 8.230 nan 0.000 0.436 124 N N 1.377 120.089 118.700 0.021 0.000 2.314 124 N HA 0.901 5.637 4.740 -0.006 0.000 0.304 124 N C -0.859 174.674 175.510 0.040 0.000 1.073 124 N CA -0.524 52.553 53.050 0.044 0.000 0.822 124 N CB 2.066 40.588 38.487 0.059 0.000 1.280 124 N HN 0.987 nan 8.380 nan 0.000 0.489 125 A N 0.863 123.719 122.820 0.060 0.000 2.572 125 A HA 0.756 5.072 4.320 -0.006 0.000 0.295 125 A C -1.868 175.776 177.584 0.101 0.000 1.072 125 A CA -0.484 51.587 52.037 0.056 0.000 0.691 125 A CB 1.269 20.282 19.000 0.021 0.000 1.291 125 A HN 0.509 nan 8.150 nan 0.000 0.404 126 L N 1.195 122.483 121.223 0.108 0.000 2.408 126 L HA 0.855 5.191 4.340 -0.006 0.000 0.268 126 L C -1.082 175.850 176.870 0.103 0.000 0.986 126 L CA -0.082 54.858 54.840 0.167 0.000 0.820 126 L CB 2.022 44.251 42.059 0.283 0.000 1.303 126 L HN 0.985 nan 8.230 nan 0.000 0.411 127 H N 4.008 123.062 119.070 -0.026 0.000 2.954 127 H HA 0.709 5.261 4.556 -0.006 0.000 0.361 127 H C -1.874 173.346 175.328 -0.180 0.000 1.122 127 H CA -0.610 55.324 56.048 -0.189 0.000 1.217 127 H CB 1.364 31.019 29.762 -0.179 0.000 1.776 127 H HN 0.515 nan 8.280 nan 0.000 0.533 128 F N 3.125 122.382 119.950 -1.154 0.000 2.613 128 F HA 0.629 5.153 4.527 -0.006 0.000 0.310 128 F C -1.676 173.374 175.800 -1.249 0.000 1.085 128 F CA -1.337 55.973 58.000 -1.150 0.000 0.945 128 F CB 1.751 39.968 39.000 -1.306 0.000 1.298 128 F HN 0.628 nan 8.300 nan 0.000 0.455 129 M N 3.386 122.520 119.600 -0.776 0.000 2.324 129 M HA 0.661 5.137 4.480 -0.006 0.000 0.288 129 M C -2.549 173.368 176.300 -0.640 0.000 1.097 129 M CA -0.372 54.585 55.300 -0.572 0.000 0.928 129 M CB 1.978 34.426 32.600 -0.252 0.000 1.648 129 M HN 0.641 nan 8.290 nan 0.000 0.460 130 F N 3.802 123.700 119.950 -0.088 0.000 2.434 130 F HA 0.412 4.935 4.527 -0.006 0.000 0.367 130 F C 0.541 176.180 175.800 -0.267 0.000 1.093 130 F CA -0.732 57.104 58.000 -0.273 0.000 1.085 130 F CB 0.751 39.449 39.000 -0.504 0.000 1.322 130 F HN 0.622 nan 8.300 nan 0.000 0.452 131 N N 2.081 120.757 118.700 -0.041 0.000 2.398 131 N HA 0.010 4.746 4.740 -0.006 0.000 0.188 131 N C -0.350 175.139 175.510 -0.036 0.000 1.122 131 N CA 0.315 53.362 53.050 -0.006 0.000 0.866 131 N CB 0.240 38.735 38.487 0.013 0.000 0.970 131 N HN 0.757 nan 8.380 nan 0.000 0.462 132 Q N -1.742 117.955 119.800 -0.172 0.000 2.721 132 Q HA 0.372 4.708 4.340 -0.006 0.000 0.282 132 Q C -1.748 174.052 176.000 -0.333 0.000 0.932 132 Q CA -0.815 54.912 55.803 -0.128 0.000 0.816 132 Q CB 0.572 29.315 28.738 0.009 0.000 1.506 132 Q HN -0.144 nan 8.270 nan 0.000 0.399 133 F N 0.996 121.013 119.950 0.112 0.000 2.520 133 F HA 0.651 5.174 4.527 -0.006 0.000 0.322 133 F C 0.092 175.916 175.800 0.040 0.000 1.103 133 F CA -0.513 57.518 58.000 0.052 0.000 0.926 133 F CB 2.452 41.459 39.000 0.012 0.000 1.154 133 F HN 0.716 nan 8.300 nan 0.000 0.453 134 S N 0.693 116.510 115.700 0.195 0.000 2.713 134 S HA 0.566 5.032 4.470 -0.006 0.000 0.283 134 S C 1.116 175.773 174.600 0.096 0.000 1.161 134 S CA -0.343 57.929 58.200 0.120 0.000 0.999 134 S CB 1.372 64.623 63.200 0.085 0.000 1.039 134 S HN 0.757 nan 8.310 nan 0.000 0.548 135 K N -0.057 120.381 120.400 0.064 0.000 2.074 135 K HA -0.110 4.206 4.320 -0.006 0.000 0.209 135 K C 0.585 177.203 176.600 0.030 0.000 1.048 135 K CA 2.137 58.449 56.287 0.041 0.000 0.926 135 K CB -0.864 31.655 32.500 0.031 0.000 0.713 135 K HN 0.770 nan 8.250 nan 0.000 0.444 136 D N -0.165 120.253 120.400 0.030 0.000 2.404 136 D HA 0.228 4.865 4.640 -0.006 0.000 0.267 136 D C -1.147 175.166 176.300 0.021 0.000 1.194 136 D CA -0.508 53.502 54.000 0.017 0.000 0.910 136 D CB 0.949 41.752 40.800 0.006 0.000 1.090 136 D HN 0.232 nan 8.370 nan 0.000 0.511 137 Q N 2.808 122.625 119.800 0.029 0.000 2.534 137 Q HA 0.136 4.472 4.340 -0.006 0.000 0.223 137 Q C 0.933 176.935 176.000 0.004 0.000 1.239 137 Q CA 0.134 55.957 55.803 0.034 0.000 0.936 137 Q CB 0.434 29.196 28.738 0.040 0.000 1.457 137 Q HN 0.262 nan 8.270 nan 0.000 0.547 138 K N 1.340 121.729 120.400 -0.018 0.000 2.360 138 K HA -0.142 4.174 4.320 -0.006 0.000 0.201 138 K C 0.278 176.780 176.600 -0.163 0.000 1.046 138 K CA 1.320 57.555 56.287 -0.086 0.000 0.945 138 K CB 0.297 32.728 32.500 -0.115 0.000 0.750 138 K HN 0.633 nan 8.250 nan 0.000 0.464 139 D N -0.065 120.296 120.400 -0.066 0.000 2.328 139 D HA 0.010 4.646 4.640 -0.006 0.000 0.221 139 D C 0.205 176.515 176.300 0.017 0.000 1.072 139 D CA 0.128 54.079 54.000 -0.081 0.000 0.850 139 D CB -0.004 40.867 40.800 0.119 0.000 0.922 139 D HN 0.042 nan 8.370 nan 0.000 0.516 140 L N 0.647 121.896 121.223 0.044 0.000 2.341 140 L HA 0.456 4.792 4.340 -0.006 0.000 0.278 140 L C -0.302 176.615 176.870 0.079 0.000 1.005 140 L CA -0.974 53.901 54.840 0.058 0.000 0.818 140 L CB 2.447 44.502 42.059 -0.006 0.000 1.259 140 L HN -0.186 nan 8.230 nan 0.000 0.418 141 I N 4.743 125.350 120.570 0.061 0.000 2.306 141 I HA 0.266 4.432 4.170 -0.006 0.000 0.288 141 I C -0.267 175.850 176.117 0.000 0.000 1.036 141 I CA -0.281 61.034 61.300 0.025 0.000 1.221 141 I CB 0.822 38.788 38.000 -0.056 0.000 1.385 141 I HN 0.337 nan 8.210 nan 0.000 0.472 142 L N 7.132 128.349 121.223 -0.010 0.000 2.326 142 L HA 0.432 4.769 4.340 -0.006 0.000 0.278 142 L C -0.137 176.711 176.870 -0.037 0.000 1.092 142 L CA -0.377 54.442 54.840 -0.034 0.000 0.810 142 L CB 0.779 42.810 42.059 -0.046 0.000 1.153 142 L HN 0.573 nan 8.230 nan 0.000 0.439 143 Q N 1.438 121.210 119.800 -0.047 0.000 2.397 143 Q HA 0.630 4.966 4.340 -0.006 0.000 0.275 143 Q C 0.259 176.221 176.000 -0.064 0.000 1.090 143 Q CA -0.309 55.463 55.803 -0.053 0.000 0.809 143 Q CB 2.597 31.302 28.738 -0.053 0.000 1.362 143 Q HN 0.820 nan 8.270 nan 0.000 0.431 144 G N 1.929 110.692 108.800 -0.062 0.000 2.527 144 G HA2 -0.288 3.668 3.960 -0.006 0.000 0.268 144 G HA3 -0.288 3.668 3.960 -0.006 0.000 0.268 144 G C -0.172 174.692 174.900 -0.059 0.000 1.175 144 G CA 0.246 45.307 45.100 -0.065 0.000 0.962 144 G HN 0.718 nan 8.290 nan 0.000 0.560 145 D N 1.969 122.333 120.400 -0.062 0.000 2.340 145 D HA 0.429 5.065 4.640 -0.006 0.000 0.220 145 D C 1.445 177.708 176.300 -0.062 0.000 1.039 145 D CA 0.931 54.898 54.000 -0.055 0.000 0.866 145 D CB -0.192 40.577 40.800 -0.051 0.000 0.913 145 D HN 0.886 nan 8.370 nan 0.000 0.523 146 A N 1.106 123.882 122.820 -0.074 0.000 2.520 146 A HA 0.397 4.713 4.320 -0.006 0.000 0.245 146 A C 0.751 178.285 177.584 -0.084 0.000 1.072 146 A CA 0.129 52.111 52.037 -0.092 0.000 0.761 146 A CB -0.001 18.934 19.000 -0.107 0.000 1.004 146 A HN 0.155 nan 8.150 nan 0.000 0.499 147 T N -0.281 114.217 114.554 -0.093 0.000 2.909 147 T HA 0.767 5.113 4.350 -0.006 0.000 0.299 147 T C -0.214 174.428 174.700 -0.097 0.000 1.073 147 T CA -0.075 61.980 62.100 -0.075 0.000 0.999 147 T CB 1.530 70.370 68.868 -0.048 0.000 1.098 147 T HN 1.114 nan 8.240 nan 0.000 0.477 148 T N -2.050 112.465 114.554 -0.066 0.000 2.940 148 T HA 0.733 5.079 4.350 -0.006 0.000 0.288 148 T C 1.264 175.973 174.700 0.014 0.000 1.045 148 T CA -0.128 61.945 62.100 -0.045 0.000 1.018 148 T CB 1.031 69.894 68.868 -0.009 0.000 1.151 148 T HN 2.096 nan 8.240 nan 0.000 0.529 149 G N 0.903 109.743 108.800 0.066 0.000 2.234 149 G HA2 -0.299 3.657 3.960 -0.006 0.000 0.260 149 G HA3 -0.299 3.657 3.960 -0.006 0.000 0.260 149 G C 0.417 175.351 174.900 0.057 0.000 0.987 149 G CA 0.307 45.449 45.100 0.070 0.000 0.625 149 G HN 1.565 nan 8.290 nan 0.000 0.532 150 T N -0.102 114.475 114.554 0.038 0.000 4.282 150 T HA 0.434 4.780 4.350 -0.006 0.000 0.231 150 T C 0.528 175.260 174.700 0.054 0.000 1.004 150 T CA 0.589 62.708 62.100 0.031 0.000 1.146 150 T CB 0.417 69.289 68.868 0.007 0.000 1.285 150 T HN 0.455 nan 8.240 nan 0.000 0.971 151 D N 1.064 121.502 120.400 0.063 0.000 3.110 151 D HA -0.161 4.476 4.640 -0.006 0.000 0.214 151 D C 1.301 177.663 176.300 0.103 0.000 1.112 151 D CA 1.643 55.688 54.000 0.074 0.000 0.927 151 D CB -1.423 39.419 40.800 0.070 0.000 1.095 151 D HN 1.051 nan 8.370 nan 0.000 0.429 152 G N -0.966 107.908 108.800 0.123 0.000 2.179 152 G HA2 -0.336 3.620 3.960 -0.006 0.000 0.260 152 G HA3 -0.336 3.620 3.960 -0.006 0.000 0.260 152 G C 0.296 175.367 174.900 0.286 0.000 0.977 152 G CA 0.495 45.699 45.100 0.173 0.000 0.641 152 G HN 0.448 nan 8.290 nan 0.000 0.533 153 N N -0.555 118.280 118.700 0.224 0.000 2.485 153 N HA 0.708 5.444 4.740 -0.006 0.000 0.280 153 N C -0.501 175.006 175.510 -0.005 0.000 1.205 153 N CA -0.688 52.499 53.050 0.229 0.000 0.959 153 N CB 1.557 40.126 38.487 0.137 0.000 1.206 153 N HN 0.352 nan 8.380 nan 0.000 0.545 154 L N 0.717 121.755 121.223 -0.308 0.000 2.298 154 L HA 0.390 4.726 4.340 -0.006 0.000 0.284 154 L C -0.680 176.029 176.870 -0.268 0.000 1.013 154 L CA -0.240 54.265 54.840 -0.559 0.000 0.824 154 L CB 0.657 41.966 42.059 -1.249 0.000 1.221 154 L HN 0.307 nan 8.230 nan 0.000 0.418 155 E N 6.182 126.279 120.200 -0.172 0.000 2.081 155 E HA 0.194 4.541 4.350 -0.006 0.000 0.276 155 E C 0.715 177.245 176.600 -0.118 0.000 0.950 155 E CA -0.244 56.096 56.400 -0.100 0.000 0.776 155 E CB 1.733 31.402 29.700 -0.053 0.000 1.094 155 E HN 0.774 nan 8.360 nan 0.000 0.402 156 L N 1.395 122.547 121.223 -0.119 0.000 2.093 156 L HA -0.090 4.246 4.340 -0.006 0.000 0.208 156 L C 1.336 178.154 176.870 -0.087 0.000 1.085 156 L CA 1.166 55.932 54.840 -0.123 0.000 0.755 156 L CB -0.322 41.655 42.059 -0.137 0.000 0.904 156 L HN 0.419 nan 8.230 nan 0.000 0.435 157 T N -3.097 111.421 114.554 -0.061 0.000 2.930 157 T HA 0.409 4.755 4.350 -0.006 0.000 0.290 157 T C 0.088 174.767 174.700 -0.034 0.000 1.052 157 T CA -1.066 61.006 62.100 -0.047 0.000 1.017 157 T CB 1.730 70.576 68.868 -0.035 0.000 1.137 157 T HN -0.105 nan 8.240 nan 0.000 0.511 158 R N 0.743 121.223 120.500 -0.032 0.000 2.523 158 R HA 0.293 4.629 4.340 -0.006 0.000 0.281 158 R C -0.835 175.457 176.300 -0.013 0.000 0.969 158 R CA 0.110 56.195 56.100 -0.024 0.000 1.093 158 R CB -0.126 30.159 30.300 -0.025 0.000 0.917 158 R HN 0.546 nan 8.270 nan 0.000 0.408 159 V N 2.586 122.495 119.914 -0.009 0.000 2.623 159 V HA 0.164 4.280 4.120 -0.006 0.000 0.304 159 V C 0.115 176.209 176.094 0.001 0.000 1.054 159 V CA -0.833 61.468 62.300 0.001 0.000 0.882 159 V CB 2.154 33.982 31.823 0.008 0.000 1.002 159 V HN 0.926 nan 8.190 nan 0.000 0.424 160 S N 2.598 118.300 115.700 0.003 0.000 2.652 160 S HA 0.330 4.796 4.470 -0.006 0.000 0.270 160 S C 1.473 176.077 174.600 0.006 0.000 1.243 160 S CA 0.047 58.248 58.200 0.002 0.000 0.999 160 S CB 1.431 64.633 63.200 0.002 0.000 0.973 160 S HN 1.011 nan 8.310 nan 0.000 0.544 161 S N 2.659 118.362 115.700 0.005 0.000 2.422 161 S HA -0.400 4.066 4.470 -0.006 0.000 0.248 161 S C 1.539 176.146 174.600 0.012 0.000 1.069 161 S CA 2.041 60.246 58.200 0.008 0.000 1.214 161 S CB -1.875 61.329 63.200 0.007 0.000 1.122 161 S HN 1.053 nan 8.310 nan 0.000 0.432 162 N N 2.390 121.097 118.700 0.011 0.000 2.661 162 N HA 0.110 4.846 4.740 -0.006 0.000 0.196 162 N C 1.180 176.701 175.510 0.018 0.000 1.129 162 N CA 1.199 54.257 53.050 0.014 0.000 0.938 162 N CB -1.034 37.461 38.487 0.012 0.000 0.966 162 N HN 0.971 nan 8.380 nan 0.000 0.450 163 G N -2.471 106.340 108.800 0.018 0.000 2.157 163 G HA2 -0.279 3.677 3.960 -0.006 0.000 0.239 163 G HA3 -0.279 3.677 3.960 -0.006 0.000 0.239 163 G C -0.026 174.889 174.900 0.025 0.000 0.982 163 G CA 0.208 45.322 45.100 0.024 0.000 0.650 163 G HN 0.497 nan 8.290 nan 0.000 0.527 164 S N 2.419 118.131 115.700 0.021 0.000 2.562 164 S HA 0.619 5.085 4.470 -0.006 0.000 0.275 164 S C -1.782 172.829 174.600 0.019 0.000 1.281 164 S CA -0.769 57.445 58.200 0.022 0.000 1.045 164 S CB 1.881 65.092 63.200 0.018 0.000 0.962 164 S HN 0.349 nan 8.310 nan 0.000 0.503 165 P HA 0.315 nan 4.420 nan 0.000 0.281 165 P C -1.151 176.154 177.300 0.008 0.000 1.249 165 P CA -0.329 62.782 63.100 0.019 0.000 0.810 165 P CB 0.557 32.276 31.700 0.032 0.000 1.008 166 Q N 1.568 121.366 119.800 -0.004 0.000 2.266 166 Q HA 0.612 4.949 4.340 -0.006 0.000 0.261 166 Q C 0.557 176.541 176.000 -0.027 0.000 0.985 166 Q CA -0.562 55.231 55.803 -0.016 0.000 0.873 166 Q CB 0.926 29.652 28.738 -0.021 0.000 1.306 166 Q HN 0.684 nan 8.270 nan 0.000 0.447 167 G N -0.439 108.336 108.800 -0.042 0.000 2.616 167 G HA2 0.426 4.382 3.960 -0.006 0.000 0.268 167 G HA3 0.426 4.382 3.960 -0.006 0.000 0.268 167 G C 0.469 175.329 174.900 -0.068 0.000 1.213 167 G CA 0.410 45.470 45.100 -0.066 0.000 0.926 167 G HN 1.692 nan 8.290 nan 0.000 0.523 168 S N -1.685 113.966 115.700 -0.082 0.000 3.549 168 S HA -0.176 4.290 4.470 -0.006 0.000 0.366 168 S C 0.515 175.080 174.600 -0.059 0.000 1.012 168 S CA 1.017 59.173 58.200 -0.073 0.000 1.141 168 S CB -1.340 61.816 63.200 -0.073 0.000 0.910 168 S HN 1.026 nan 8.310 nan 0.000 0.471 169 S N -0.232 115.436 115.700 -0.055 0.000 2.578 169 S HA 0.824 5.290 4.470 -0.006 0.000 0.301 169 S C -0.411 174.155 174.600 -0.056 0.000 1.091 169 S CA -0.459 57.710 58.200 -0.051 0.000 1.032 169 S CB 1.536 64.711 63.200 -0.042 0.000 1.064 169 S HN 0.358 nan 8.310 nan 0.000 0.508 170 V N 2.072 121.949 119.914 -0.063 0.000 2.817 170 V HA 0.819 4.935 4.120 -0.006 0.000 0.303 170 V C 0.185 176.229 176.094 -0.082 0.000 1.151 170 V CA -0.313 61.941 62.300 -0.077 0.000 0.929 170 V CB 1.720 33.492 31.823 -0.085 0.000 1.030 170 V HN 1.098 nan 8.190 nan 0.000 0.427 171 G N 3.461 112.205 108.800 -0.094 0.000 2.720 171 G HA2 0.813 4.770 3.960 -0.006 0.000 0.295 171 G HA3 0.813 4.770 3.960 -0.006 0.000 0.295 171 G C -1.651 173.185 174.900 -0.106 0.000 1.437 171 G CA -0.752 44.291 45.100 -0.095 0.000 0.886 171 G HN 0.579 nan 8.290 nan 0.000 0.509 172 R N -0.854 119.591 120.500 -0.091 0.000 2.799 172 R HA 0.817 5.154 4.340 -0.006 0.000 0.270 172 R C -1.191 175.074 176.300 -0.059 0.000 1.010 172 R CA -0.869 55.196 56.100 -0.059 0.000 0.916 172 R CB 2.639 32.934 30.300 -0.009 0.000 1.228 172 R HN 0.908 nan 8.270 nan 0.000 0.469 173 A N 1.937 124.721 122.820 -0.061 0.000 2.402 173 A HA 0.606 4.923 4.320 -0.006 0.000 0.291 173 A C -1.622 175.965 177.584 0.006 0.000 1.051 173 A CA -0.548 51.457 52.037 -0.052 0.000 0.716 173 A CB 0.878 19.803 19.000 -0.124 0.000 1.223 173 A HN 0.350 nan 8.150 nan 0.000 0.425 174 L N 2.100 123.365 121.223 0.069 0.000 2.334 174 L HA 0.599 4.935 4.340 -0.006 0.000 0.276 174 L C -0.162 176.813 176.870 0.174 0.000 1.014 174 L CA -0.412 54.481 54.840 0.088 0.000 0.815 174 L CB 1.315 43.374 42.059 0.001 0.000 1.268 174 L HN 0.689 nan 8.230 nan 0.000 0.428 175 F N 1.084 121.058 119.950 0.039 0.000 2.484 175 F HA 0.056 4.579 4.527 -0.006 0.000 0.360 175 F C 1.086 176.854 175.800 -0.054 0.000 1.101 175 F CA -0.032 57.879 58.000 -0.148 0.000 1.251 175 F CB 0.462 39.160 39.000 -0.503 0.000 1.132 175 F HN 0.502 nan 8.300 nan 0.000 0.570 176 Y N 4.217 123.967 120.300 -0.918 0.000 2.165 176 Y HA -0.035 4.512 4.550 -0.006 0.000 0.286 176 Y C 1.272 176.851 175.900 -0.535 0.000 1.155 176 Y CA 1.586 59.296 58.100 -0.651 0.000 1.164 176 Y CB -0.480 37.624 38.460 -0.594 0.000 0.978 176 Y HN 0.596 nan 8.280 nan 0.000 0.513 177 A N 0.588 123.068 122.820 -0.568 0.000 2.340 177 A HA 0.412 4.728 4.320 -0.006 0.000 0.268 177 A C -2.474 175.139 177.584 0.050 0.000 1.100 177 A CA -1.434 50.529 52.037 -0.123 0.000 0.803 177 A CB -0.197 18.843 19.000 0.068 0.000 1.043 177 A HN 0.140 nan 8.150 nan 0.000 0.488 178 P HA 0.361 nan 4.420 nan 0.000 0.275 178 P C -0.974 176.588 177.300 0.437 0.000 1.228 178 P CA -0.176 63.053 63.100 0.214 0.000 0.786 178 P CB 1.010 32.798 31.700 0.146 0.000 0.927 179 V N 2.382 122.530 119.914 0.389 0.000 2.448 179 V HA 0.189 4.305 4.120 -0.006 0.000 0.295 179 V C 0.107 176.233 176.094 0.054 0.000 1.025 179 V CA -0.512 61.971 62.300 0.304 0.000 0.859 179 V CB 1.012 32.992 31.823 0.262 0.000 0.988 179 V HN 0.586 nan 8.190 nan 0.000 0.431 180 H N 4.001 122.778 119.070 -0.488 0.000 3.109 180 H HA 0.175 4.728 4.556 -0.006 0.000 0.266 180 H C 0.915 175.973 175.328 -0.452 0.000 1.334 180 H CA -0.547 54.825 56.048 -1.127 0.000 1.456 180 H CB 0.738 29.654 29.762 -1.410 0.000 1.587 180 H HN 0.638 nan 8.280 nan 0.000 0.500 181 I N 5.993 126.477 120.570 -0.143 0.000 2.315 181 I HA -0.115 4.051 4.170 -0.006 0.000 0.248 181 I C 0.331 176.548 176.117 0.167 0.000 1.117 181 I CA 0.860 62.204 61.300 0.074 0.000 1.404 181 I CB -0.045 38.047 38.000 0.153 0.000 1.071 181 I HN 0.590 nan 8.210 nan 0.000 0.419 182 W N -0.292 120.954 121.300 -0.089 0.000 3.025 182 W HA 0.601 5.257 4.660 -0.007 0.000 0.343 182 W C -1.109 175.264 176.519 -0.243 0.000 1.246 182 W CA -0.786 56.490 57.345 -0.115 0.000 1.178 182 W CB 0.873 30.345 29.460 0.020 0.000 1.463 182 W HN -0.069 nan 8.180 nan 0.000 0.578 183 E N 0.719 121.103 120.200 0.307 0.000 2.677 183 E HA 0.173 4.519 4.350 -0.006 0.000 0.330 183 E C 0.084 176.853 176.600 0.281 0.000 0.933 183 E CA -0.083 56.423 56.400 0.176 0.000 0.797 183 E CB 1.629 31.174 29.700 -0.257 0.000 1.326 183 E HN 0.400 nan 8.360 nan 0.000 0.404 184 S N 1.797 117.721 115.700 0.374 0.000 2.400 184 S HA -0.264 4.202 4.470 -0.006 0.000 0.234 184 S C 1.621 176.289 174.600 0.112 0.000 1.049 184 S CA 1.879 60.200 58.200 0.203 0.000 1.039 184 S CB -0.443 62.865 63.200 0.180 0.000 0.856 184 S HN 0.635 nan 8.310 nan 0.000 0.465 185 S N 1.279 117.039 115.700 0.099 0.000 2.660 185 S HA 0.473 4.939 4.470 -0.006 0.000 0.228 185 S C 0.482 175.106 174.600 0.040 0.000 0.966 185 S CA 0.067 58.304 58.200 0.062 0.000 0.940 185 S CB -0.450 62.787 63.200 0.062 0.000 0.773 185 S HN 0.606 nan 8.310 nan 0.000 0.535 186 A N 0.773 123.617 122.820 0.039 0.000 2.301 186 A HA 0.682 4.999 4.320 -0.006 0.000 0.312 186 A C 1.016 178.610 177.584 0.016 0.000 1.182 186 A CA -0.756 51.291 52.037 0.018 0.000 0.826 186 A CB 0.990 19.992 19.000 0.003 0.000 1.134 186 A HN 0.164 nan 8.150 nan 0.000 0.501 187 V N 2.083 121.999 119.914 0.002 0.000 2.446 187 V HA -0.005 4.112 4.120 -0.006 0.000 0.244 187 V C 0.449 176.533 176.094 -0.017 0.000 1.039 187 V CA 1.233 63.528 62.300 -0.007 0.000 1.045 187 V CB -0.279 31.537 31.823 -0.012 0.000 0.681 187 V HN 0.565 nan 8.190 nan 0.000 0.459 188 V N 0.502 120.406 119.914 -0.018 0.000 2.488 188 V HA 0.790 4.907 4.120 -0.006 0.000 0.293 188 V C -0.372 175.716 176.094 -0.011 0.000 1.027 188 V CA -0.471 61.811 62.300 -0.029 0.000 0.862 188 V CB 1.276 33.071 31.823 -0.048 0.000 1.008 188 V HN 0.299 nan 8.190 nan 0.000 0.428 189 A N 4.117 126.946 122.820 0.016 0.000 2.317 189 A HA 1.010 5.326 4.320 -0.006 0.000 0.327 189 A C -0.018 177.616 177.584 0.084 0.000 1.178 189 A CA -0.161 51.922 52.037 0.077 0.000 0.817 189 A CB 1.429 20.526 19.000 0.160 0.000 1.189 189 A HN 1.353 nan 8.150 nan 0.000 0.489 190 S N 0.600 116.365 115.700 0.108 0.000 2.565 190 S HA 0.824 5.290 4.470 -0.006 0.000 0.274 190 S C -0.838 173.833 174.600 0.119 0.000 1.144 190 S CA -0.640 57.589 58.200 0.048 0.000 0.849 190 S CB 0.847 63.993 63.200 -0.089 0.000 1.103 190 S HN 1.879 nan 8.310 nan 0.000 0.455 191 F N -0.846 119.135 119.950 0.051 0.000 2.685 191 F HA 0.969 5.492 4.527 -0.006 0.000 0.315 191 F C -1.141 174.594 175.800 -0.108 0.000 1.126 191 F CA -0.801 57.128 58.000 -0.119 0.000 0.950 191 F CB 1.143 40.149 39.000 0.010 0.000 1.360 191 F HN 0.990 nan 8.300 nan 0.000 0.469 192 E N 1.365 121.580 120.200 0.025 0.000 2.390 192 E HA 0.820 5.167 4.350 -0.006 0.000 0.280 192 E C -2.067 174.528 176.600 -0.008 0.000 0.992 192 E CA -1.335 55.073 56.400 0.013 0.000 0.790 192 E CB 2.031 31.677 29.700 -0.089 0.000 1.248 192 E HN 1.311 nan 8.360 nan 0.000 0.447 193 A N 1.194 124.031 122.820 0.028 0.000 2.587 193 A HA 0.866 5.182 4.320 -0.006 0.000 0.293 193 A C -1.076 176.570 177.584 0.104 0.000 1.087 193 A CA -0.624 51.452 52.037 0.065 0.000 0.692 193 A CB 2.355 21.233 19.000 -0.204 0.000 1.291 193 A HN 0.522 nan 8.150 nan 0.000 0.407 194 T N 1.201 115.914 114.554 0.266 0.000 3.041 194 T HA 0.682 5.028 4.350 -0.006 0.000 0.321 194 T C -1.230 173.744 174.700 0.457 0.000 1.184 194 T CA -0.212 62.001 62.100 0.189 0.000 1.050 194 T CB 0.903 69.844 68.868 0.121 0.000 1.159 194 T HN 1.322 nan 8.240 nan 0.000 0.469 195 F N -0.630 119.440 119.950 0.200 0.000 2.631 195 F HA 0.818 5.341 4.527 -0.006 0.000 0.308 195 F C -0.332 175.590 175.800 0.202 0.000 1.097 195 F CA -1.124 57.044 58.000 0.281 0.000 0.952 195 F CB 1.081 40.231 39.000 0.250 0.000 1.307 195 F HN 0.548 nan 8.300 nan 0.000 0.450 196 T N 0.477 115.266 114.554 0.393 0.000 2.888 196 T HA 0.844 5.190 4.350 -0.006 0.000 0.284 196 T C -0.950 173.965 174.700 0.359 0.000 1.017 196 T CA -0.563 61.625 62.100 0.146 0.000 1.022 196 T CB 1.743 70.639 68.868 0.047 0.000 1.013 196 T HN 0.929 nan 8.240 nan 0.000 0.465 197 F N 0.571 120.645 119.950 0.207 0.000 2.650 197 F HA 0.865 5.388 4.527 -0.006 0.000 0.320 197 F C -1.730 174.185 175.800 0.193 0.000 1.091 197 F CA -1.961 56.181 58.000 0.237 0.000 0.962 197 F CB 1.404 40.593 39.000 0.316 0.000 1.363 197 F HN 0.589 nan 8.300 nan 0.000 0.482 198 L N 2.983 124.435 121.223 0.382 0.000 2.485 198 L HA 0.553 4.889 4.340 -0.006 0.000 0.260 198 L C -1.560 175.510 176.870 0.333 0.000 0.998 198 L CA -0.880 54.126 54.840 0.277 0.000 0.883 198 L CB 0.925 43.086 42.059 0.169 0.000 1.196 198 L HN 0.677 nan 8.230 nan 0.000 0.443 199 I N 4.911 125.740 120.570 0.432 0.000 2.297 199 I HA 0.377 4.543 4.170 -0.006 0.000 0.291 199 I C -0.028 176.220 176.117 0.219 0.000 1.033 199 I CA -0.304 61.196 61.300 0.334 0.000 1.253 199 I CB 0.864 39.107 38.000 0.406 0.000 1.396 199 I HN 0.504 nan 8.210 nan 0.000 0.476 200 K N 5.445 125.938 120.400 0.154 0.000 2.471 200 K HA 0.508 4.824 4.320 -0.006 0.000 0.252 200 K C -1.432 175.220 176.600 0.086 0.000 0.938 200 K CA -0.318 56.031 56.287 0.104 0.000 0.796 200 K CB 2.116 34.669 32.500 0.089 0.000 1.161 200 K HN 0.530 nan 8.250 nan 0.000 0.425 201 S N 4.726 120.469 115.700 0.071 0.000 2.557 201 S HA 0.469 4.936 4.470 -0.006 0.000 0.291 201 S C -1.869 172.763 174.600 0.054 0.000 1.116 201 S CA -1.528 56.714 58.200 0.070 0.000 0.992 201 S CB 1.496 64.750 63.200 0.089 0.000 1.028 201 S HN 0.593 nan 8.310 nan 0.000 0.484 202 P HA 0.007 nan 4.420 nan 0.000 0.219 202 P C -0.114 177.216 177.300 0.049 0.000 1.150 202 P CA 0.750 63.876 63.100 0.043 0.000 0.814 202 P CB -0.462 31.263 31.700 0.042 0.000 0.787 203 D N -0.354 120.090 120.400 0.073 0.000 2.329 203 D HA 0.095 4.732 4.640 -0.006 0.000 0.246 203 D C 1.195 177.532 176.300 0.062 0.000 1.111 203 D CA -0.543 53.511 54.000 0.090 0.000 0.941 203 D CB 0.211 41.108 40.800 0.162 0.000 1.169 203 D HN -0.130 nan 8.370 nan 0.000 0.441 204 S N -0.677 115.049 115.700 0.043 0.000 2.469 204 S HA -0.199 4.268 4.470 -0.006 0.000 0.238 204 S C 0.589 175.148 174.600 -0.067 0.000 0.998 204 S CA 0.763 58.952 58.200 -0.018 0.000 0.957 204 S CB -0.497 62.691 63.200 -0.020 0.000 0.764 204 S HN 0.627 nan 8.310 nan 0.000 0.514 205 H N 2.112 121.134 119.070 -0.081 0.000 2.854 205 H HA 0.430 4.983 4.556 -0.006 0.000 0.275 205 H C -2.987 172.326 175.328 -0.025 0.000 1.198 205 H CA -2.410 53.564 56.048 -0.124 0.000 1.489 205 H CB 1.408 30.958 29.762 -0.353 0.000 1.519 205 H HN 0.168 nan 8.280 nan 0.000 0.503 206 P HA 0.409 nan 4.420 nan 0.000 0.274 206 P C -0.901 176.566 177.300 0.279 0.000 1.231 206 P CA -0.307 62.923 63.100 0.218 0.000 0.790 206 P CB 1.908 33.693 31.700 0.143 0.000 0.951 207 A N 1.776 124.708 122.820 0.187 0.000 2.605 207 A HA 0.462 4.779 4.320 -0.006 0.000 0.294 207 A C -0.515 177.118 177.584 0.083 0.000 1.062 207 A CA -0.417 51.702 52.037 0.136 0.000 0.682 207 A CB 0.696 19.657 19.000 -0.065 0.000 1.278 207 A HN 0.396 nan 8.150 nan 0.000 0.410 208 D N -0.547 119.896 120.400 0.071 0.000 2.473 208 D HA 0.453 5.089 4.640 -0.006 0.000 0.230 208 D C 0.664 177.044 176.300 0.134 0.000 1.097 208 D CA 1.380 55.445 54.000 0.108 0.000 0.861 208 D CB 1.086 41.922 40.800 0.060 0.000 1.114 208 D HN 1.271 nan 8.370 nan 0.000 0.500 209 G N -0.126 108.735 108.800 0.101 0.000 2.368 209 G HA2 0.239 4.195 3.960 -0.006 0.000 0.302 209 G HA3 0.239 4.195 3.960 -0.006 0.000 0.302 209 G C -1.799 173.112 174.900 0.018 0.000 1.329 209 G CA -0.956 44.201 45.100 0.096 0.000 0.935 209 G HN 0.000 nan 8.290 nan 0.000 0.590 210 I N 0.015 120.565 120.570 -0.033 0.000 2.828 210 I HA 0.791 4.957 4.170 -0.006 0.000 0.302 210 I C 0.200 176.259 176.117 -0.096 0.000 1.101 210 I CA -1.063 60.170 61.300 -0.112 0.000 1.031 210 I CB 2.187 40.072 38.000 -0.191 0.000 1.231 210 I HN 1.184 nan 8.210 nan 0.000 0.427 211 A N 3.592 126.344 122.820 -0.113 0.000 2.574 211 A HA 0.690 5.007 4.320 -0.006 0.000 0.297 211 A C -1.708 175.877 177.584 0.000 0.000 1.062 211 A CA -0.406 51.630 52.037 -0.002 0.000 0.686 211 A CB 1.610 20.626 19.000 0.027 0.000 1.285 211 A HN 0.578 nan 8.150 nan 0.000 0.403 212 F N 2.847 122.800 119.950 0.005 0.000 2.421 212 F HA 0.801 5.325 4.527 -0.006 0.000 0.337 212 F C -0.782 175.095 175.800 0.128 0.000 1.105 212 F CA -1.143 56.844 58.000 -0.023 0.000 1.049 212 F CB 0.857 39.961 39.000 0.175 0.000 1.139 212 F HN 0.636 nan 8.300 nan 0.000 0.479 213 F N 5.121 124.532 119.950 -0.898 0.000 2.629 213 F HA 0.804 5.327 4.527 -0.006 0.000 0.316 213 F C -1.958 173.384 175.800 -0.764 0.000 1.081 213 F CA -1.640 55.985 58.000 -0.626 0.000 0.954 213 F CB 1.297 40.075 39.000 -0.370 0.000 1.337 213 F HN 0.276 nan 8.300 nan 0.000 0.474 214 I N 2.523 122.931 120.570 -0.269 0.000 2.466 214 I HA 0.571 4.737 4.170 -0.006 0.000 0.289 214 I C -0.738 175.398 176.117 0.031 0.000 1.026 214 I CA -0.549 60.601 61.300 -0.250 0.000 1.078 214 I CB 2.054 39.938 38.000 -0.193 0.000 1.249 214 I HN 0.928 nan 8.210 nan 0.000 0.429 215 S N 4.551 120.284 115.700 0.054 0.000 2.732 215 S HA 0.507 4.973 4.470 -0.006 0.000 0.293 215 S C -0.799 173.839 174.600 0.064 0.000 1.159 215 S CA -1.056 57.206 58.200 0.104 0.000 0.847 215 S CB 1.732 65.041 63.200 0.181 0.000 1.169 215 S HN 0.654 nan 8.310 nan 0.000 0.501 216 N N 0.515 119.249 118.700 0.057 0.000 2.441 216 N HA 0.089 4.825 4.740 -0.006 0.000 0.251 216 N C 1.266 176.793 175.510 0.029 0.000 1.242 216 N CA -0.310 52.769 53.050 0.049 0.000 0.898 216 N CB 0.218 38.727 38.487 0.036 0.000 1.100 216 N HN 0.723 nan 8.380 nan 0.000 0.443 217 I N -0.199 120.384 120.570 0.022 0.000 2.315 217 I HA -0.285 3.881 4.170 -0.006 0.000 0.251 217 I C 0.974 177.064 176.117 -0.044 0.000 1.125 217 I CA 1.449 62.742 61.300 -0.012 0.000 1.392 217 I CB -0.525 37.458 38.000 -0.029 0.000 1.065 217 I HN 0.575 nan 8.210 nan 0.000 0.424 218 D N 0.569 120.946 120.400 -0.039 0.000 2.561 218 D HA 0.039 4.676 4.640 -0.006 0.000 0.232 218 D C 0.484 176.758 176.300 -0.044 0.000 1.198 218 D CA -0.116 53.852 54.000 -0.053 0.000 0.826 218 D CB -0.016 40.751 40.800 -0.054 0.000 0.992 218 D HN 0.027 nan 8.370 nan 0.000 0.490 219 S N 0.244 115.927 115.700 -0.028 0.000 2.576 219 S HA 0.461 4.927 4.470 -0.006 0.000 0.276 219 S C -0.022 174.545 174.600 -0.055 0.000 1.339 219 S CA -0.365 57.813 58.200 -0.037 0.000 1.039 219 S CB 0.421 63.617 63.200 -0.007 0.000 0.902 219 S HN 0.436 nan 8.310 nan 0.000 0.516 220 S N 3.594 119.239 115.700 -0.091 0.000 2.579 220 S HA 0.529 4.995 4.470 -0.006 0.000 0.272 220 S C -0.610 173.903 174.600 -0.145 0.000 1.141 220 S CA -1.006 57.134 58.200 -0.100 0.000 0.843 220 S CB 0.459 63.612 63.200 -0.079 0.000 1.122 220 S HN 0.695 nan 8.310 nan 0.000 0.468 221 I N 2.274 122.755 120.570 -0.147 0.000 2.742 221 I HA 0.134 4.300 4.170 -0.006 0.000 0.287 221 I C -2.156 173.878 176.117 -0.137 0.000 1.186 221 I CA -1.092 60.105 61.300 -0.172 0.000 1.417 221 I CB -0.257 37.657 38.000 -0.144 0.000 1.377 221 I HN 0.426 nan 8.210 nan 0.000 0.556 222 P HA 0.065 nan 4.420 nan 0.000 0.268 222 P C -0.646 176.606 177.300 -0.081 0.000 1.205 222 P CA -0.188 62.851 63.100 -0.102 0.000 0.771 222 P CB 0.506 32.146 31.700 -0.101 0.000 0.858 223 S N 1.647 117.311 115.700 -0.060 0.000 2.549 223 S HA 0.342 4.808 4.470 -0.006 0.000 0.286 223 S C 1.544 176.118 174.600 -0.045 0.000 1.314 223 S CA 0.571 58.740 58.200 -0.051 0.000 1.062 223 S CB -0.182 62.994 63.200 -0.040 0.000 0.865 223 S HN 0.940 nan 8.310 nan 0.000 0.498 224 G N 1.926 110.699 108.800 -0.045 0.000 2.189 224 G HA2 -0.340 3.616 3.960 -0.006 0.000 0.267 224 G HA3 -0.340 3.616 3.960 -0.006 0.000 0.267 224 G C 0.565 175.442 174.900 -0.040 0.000 0.975 224 G CA 0.349 45.425 45.100 -0.039 0.000 0.644 224 G HN 1.293 nan 8.290 nan 0.000 0.537 225 S N 0.708 116.377 115.700 -0.052 0.000 2.967 225 S HA 0.418 4.884 4.470 -0.006 0.000 0.254 225 S C 1.091 175.657 174.600 -0.057 0.000 1.089 225 S CA 0.849 59.018 58.200 -0.052 0.000 1.183 225 S CB -0.538 62.612 63.200 -0.082 0.000 0.848 225 S HN 1.314 nan 8.310 nan 0.000 0.477 226 T N -2.061 112.463 114.554 -0.050 0.000 2.771 226 T HA 0.686 5.033 4.350 -0.006 0.000 0.290 226 T C 1.333 176.009 174.700 -0.039 0.000 1.005 226 T CA -0.137 61.932 62.100 -0.053 0.000 0.944 226 T CB -0.007 68.827 68.868 -0.057 0.000 1.147 226 T HN 1.147 nan 8.240 nan 0.000 0.534 227 G N 1.745 110.518 108.800 -0.045 0.000 2.611 227 G HA2 -0.406 3.550 3.960 -0.006 0.000 0.301 227 G HA3 -0.406 3.550 3.960 -0.006 0.000 0.301 227 G C 0.816 175.719 174.900 0.006 0.000 1.233 227 G CA 1.029 46.107 45.100 -0.037 0.000 0.993 227 G HN 1.238 nan 8.290 nan 0.000 0.553 228 R N 0.574 121.094 120.500 0.034 0.000 2.293 228 R HA 0.219 4.555 4.340 -0.006 0.000 0.219 228 R C 2.282 178.634 176.300 0.086 0.000 1.091 228 R CA 1.811 57.959 56.100 0.081 0.000 1.004 228 R CB -0.406 29.953 30.300 0.097 0.000 0.865 228 R HN 0.475 nan 8.270 nan 0.000 0.469 229 L N 0.939 122.200 121.223 0.064 0.000 2.591 229 L HA 0.197 4.534 4.340 -0.006 0.000 0.228 229 L C 0.621 177.532 176.870 0.068 0.000 1.133 229 L CA 0.008 54.911 54.840 0.105 0.000 0.880 229 L CB -0.278 41.827 42.059 0.076 0.000 1.033 229 L HN 0.213 nan 8.230 nan 0.000 0.450 230 L N 0.511 121.745 121.223 0.019 0.000 4.312 230 L HA -0.322 4.015 4.340 -0.006 0.000 0.427 230 L C 1.203 177.990 176.870 -0.139 0.000 1.149 230 L CA 0.479 55.297 54.840 -0.037 0.000 0.978 230 L CB -2.358 39.703 42.059 0.004 0.000 1.963 230 L HN 0.587 nan 8.230 nan 0.000 0.970 231 G N -1.161 107.546 108.800 -0.156 0.000 2.153 231 G HA2 -0.322 3.634 3.960 -0.006 0.000 0.252 231 G HA3 -0.322 3.634 3.960 -0.006 0.000 0.252 231 G C 0.590 175.244 174.900 -0.409 0.000 0.994 231 G CA 0.568 45.526 45.100 -0.237 0.000 0.698 231 G HN 0.431 nan 8.290 nan 0.000 0.521 232 L N -2.311 118.622 121.223 -0.483 0.000 2.526 232 L HA 0.492 4.828 4.340 -0.006 0.000 0.210 232 L C 0.826 177.102 176.870 -0.990 0.000 1.048 232 L CA 0.167 54.460 54.840 -0.912 0.000 0.852 232 L CB 0.133 41.440 42.059 -1.254 0.000 1.128 232 L HN 0.121 nan 8.230 nan 0.000 0.482 233 F N 0.066 119.936 119.950 -0.134 0.000 2.538 233 F HA 0.402 4.926 4.527 -0.006 0.000 0.325 233 F C -1.610 174.145 175.800 -0.076 0.000 1.066 233 F CA -2.207 55.737 58.000 -0.092 0.000 0.946 233 F CB 0.402 39.363 39.000 -0.065 0.000 1.199 233 F HN -0.279 nan 8.300 nan 0.000 0.473 234 P HA 0.023 nan 4.420 nan 0.000 0.231 234 P C -0.813 176.518 177.300 0.051 0.000 1.168 234 P CA 0.978 64.105 63.100 0.046 0.000 0.779 234 P CB 0.262 31.980 31.700 0.029 0.000 0.844 235 D N -1.945 118.504 120.400 0.082 0.000 2.692 235 D HA 0.387 5.023 4.640 -0.006 0.000 0.303 235 D C -0.701 175.615 176.300 0.026 0.000 1.278 235 D CA -0.969 53.055 54.000 0.040 0.000 0.852 235 D CB -0.068 40.743 40.800 0.018 0.000 1.375 235 D HN -0.173 nan 8.370 nan 0.000 0.453 236 A N -0.079 122.737 122.820 -0.006 0.000 2.640 236 A HA 0.272 4.588 4.320 -0.006 0.000 0.282 236 A C -0.021 177.522 177.584 -0.069 0.000 1.357 236 A CA -0.470 51.544 52.037 -0.038 0.000 0.946 236 A CB -1.412 17.577 19.000 -0.018 0.000 1.065 236 A HN 0.435 nan 8.150 nan 0.000 0.541 237 N N 0.000 118.655 118.700 -0.074 0.000 1.763 237 N HA 0.000 4.736 4.740 -0.006 0.000 0.220 237 N CA 0.000 53.004 53.050 -0.077 0.000 0.885 237 N CB 0.000 38.459 38.487 -0.047 0.000 1.341 237 N HN 0.000 nan 8.380 nan 0.000 0.667