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 1enq_1_C DATA FIRST_RESID 1 DATA SEQUENCE ADTIVAVELD TYPNTDIGDP SYPHIGIDIK SVRSKKTAKW NMQNGKVGTA DATA SEQUENCE HIIYNSVDKR LSAVVSYPNA DSATVSYDVD LDNVLPEWVR VGLSASTGLY DATA SEQUENCE KETNTILSWS FTSKLKSNST HETNALHFMF NQFSKDQKDL ILQGDATTGT DATA SEQUENCE DGNLELTRVS XXXXXXGSSV 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 0.000 177.589 177.584 0.008 0.000 1.274 1 A CA 0.000 52.041 52.037 0.006 0.000 0.836 1 A CB 0.000 19.010 19.000 0.016 0.000 0.831 2 D N 1.201 121.596 120.400 -0.007 0.000 2.339 2 D HA 0.503 5.143 4.640 -0.001 0.000 0.245 2 D C -0.062 176.251 176.300 0.021 0.000 1.115 2 D CA 0.581 54.577 54.000 -0.007 0.000 0.917 2 D CB 0.910 41.677 40.800 -0.054 0.000 1.192 2 D HN 0.400 nan 8.370 nan 0.000 0.428 3 T N 1.680 116.259 114.554 0.042 0.000 2.845 3 T HA 0.486 4.835 4.350 -0.001 0.000 0.288 3 T C 0.064 174.801 174.700 0.060 0.000 0.980 3 T CA -0.459 61.684 62.100 0.071 0.000 1.071 3 T CB 0.624 69.546 68.868 0.089 0.000 0.941 3 T HN 0.127 nan 8.240 nan 0.000 0.487 4 I N 3.264 123.883 120.570 0.082 0.000 2.571 4 I HA 0.363 4.533 4.170 -0.001 0.000 0.289 4 I C -0.723 175.466 176.117 0.121 0.000 1.115 4 I CA -0.702 60.629 61.300 0.052 0.000 1.045 4 I CB 2.068 39.998 38.000 -0.116 0.000 1.238 4 I HN 0.330 nan 8.210 nan 0.000 0.424 5 V N 5.006 124.986 119.914 0.109 0.000 2.555 5 V HA 0.919 5.038 4.120 -0.001 0.000 0.302 5 V C 0.077 176.250 176.094 0.131 0.000 1.038 5 V CA -0.344 62.039 62.300 0.139 0.000 0.887 5 V CB 1.823 33.723 31.823 0.128 0.000 0.991 5 V HN 0.923 nan 8.190 nan 0.000 0.434 6 A N 3.996 126.921 122.820 0.175 0.000 2.606 6 A HA 0.888 5.208 4.320 -0.001 0.000 0.293 6 A C -1.628 176.087 177.584 0.219 0.000 1.082 6 A CA -0.542 51.598 52.037 0.172 0.000 0.685 6 A CB 2.168 21.242 19.000 0.125 0.000 1.284 6 A HN 0.602 nan 8.150 nan 0.000 0.408 7 V N 2.070 122.135 119.914 0.251 0.000 2.407 7 V HA 0.446 4.565 4.120 -0.001 0.000 0.291 7 V C -0.319 175.870 176.094 0.158 0.000 1.018 7 V CA -0.329 62.111 62.300 0.232 0.000 0.842 7 V CB 1.294 33.305 31.823 0.314 0.000 0.996 7 V HN 1.005 nan 8.190 nan 0.000 0.426 8 E N 6.067 126.323 120.200 0.093 0.000 2.202 8 E HA 0.756 5.105 4.350 -0.001 0.000 0.272 8 E C -1.284 175.262 176.600 -0.091 0.000 0.951 8 E CA -0.935 55.482 56.400 0.029 0.000 0.813 8 E CB 2.294 32.038 29.700 0.073 0.000 1.151 8 E HN 0.496 nan 8.360 nan 0.000 0.398 9 L N 2.461 123.587 121.223 -0.161 0.000 2.324 9 L HA 0.404 4.743 4.340 -0.001 0.000 0.274 9 L C -0.870 175.987 176.870 -0.021 0.000 1.012 9 L CA -0.850 53.788 54.840 -0.336 0.000 0.859 9 L CB 1.086 42.753 42.059 -0.654 0.000 1.224 9 L HN 0.626 nan 8.230 nan 0.000 0.429 10 D N 1.552 121.924 120.400 -0.046 0.000 2.408 10 D HA 0.264 4.903 4.640 -0.001 0.000 0.243 10 D C 0.801 177.133 176.300 0.052 0.000 1.075 10 D CA -0.198 53.786 54.000 -0.027 0.000 0.832 10 D CB 2.038 42.635 40.800 -0.339 0.000 1.162 10 D HN 0.545 nan 8.370 nan 0.000 0.515 11 T N 0.370 114.978 114.554 0.090 0.000 3.044 11 T HA 0.152 4.501 4.350 -0.001 0.000 0.260 11 T C 0.668 175.397 174.700 0.048 0.000 1.019 11 T CA -0.229 61.913 62.100 0.070 0.000 0.921 11 T CB -0.507 68.355 68.868 -0.010 0.000 1.053 11 T HN 0.187 nan 8.240 nan 0.000 0.533 12 Y N 3.496 123.884 120.300 0.146 0.000 2.712 12 Y HA 0.206 4.756 4.550 -0.001 0.000 0.333 12 Y C -1.437 174.548 175.900 0.141 0.000 1.225 12 Y CA -1.641 56.541 58.100 0.137 0.000 1.499 12 Y CB 0.441 38.967 38.460 0.110 0.000 1.288 12 Y HN 0.135 nan 8.280 nan 0.000 0.575 13 P HA -0.042 nan 4.420 nan 0.000 0.254 13 P C -1.018 176.361 177.300 0.132 0.000 1.631 13 P CA -0.038 63.159 63.100 0.163 0.000 0.861 13 P CB -0.745 31.038 31.700 0.138 0.000 1.663 14 N N -0.752 118.048 118.700 0.166 0.000 2.508 14 N HA 0.127 4.866 4.740 -0.001 0.000 0.253 14 N C -0.674 174.857 175.510 0.036 0.000 1.145 14 N CA -0.585 52.523 53.050 0.097 0.000 0.973 14 N CB -0.075 38.468 38.487 0.093 0.000 1.305 14 N HN -0.222 nan 8.380 nan 0.000 0.506 15 T N 1.481 116.041 114.554 0.010 0.000 3.281 15 T HA 0.129 4.478 4.350 -0.001 0.000 0.359 15 T C -0.427 174.258 174.700 -0.025 0.000 1.459 15 T CA -0.482 61.598 62.100 -0.033 0.000 1.114 15 T CB 0.698 69.547 68.868 -0.031 0.000 1.162 15 T HN 0.501 nan 8.240 nan 0.000 0.665 16 D N 1.848 122.229 120.400 -0.032 0.000 2.766 16 D HA 0.221 4.860 4.640 -0.001 0.000 0.284 16 D C 0.813 177.085 176.300 -0.047 0.000 1.050 16 D CA 0.215 54.196 54.000 -0.032 0.000 0.945 16 D CB 0.763 41.547 40.800 -0.025 0.000 1.272 16 D HN 0.649 nan 8.370 nan 0.000 0.482 17 I N -3.901 116.632 120.570 -0.061 0.000 2.574 17 I HA 0.435 4.604 4.170 -0.001 0.000 0.263 17 I C 0.347 176.414 176.117 -0.084 0.000 1.292 17 I CA -0.325 60.934 61.300 -0.068 0.000 1.079 17 I CB 1.024 38.985 38.000 -0.066 0.000 1.388 17 I HN 0.221 nan 8.210 nan 0.000 0.485 18 G N 3.074 111.818 108.800 -0.092 0.000 2.234 18 G HA2 -0.234 3.725 3.960 -0.001 0.000 0.260 18 G HA3 -0.234 3.725 3.960 -0.001 0.000 0.260 18 G C -0.101 174.707 174.900 -0.154 0.000 0.987 18 G CA 0.531 45.568 45.100 -0.105 0.000 0.625 18 G HN 0.693 nan 8.290 nan 0.000 0.532 19 D N 2.119 122.423 120.400 -0.162 0.000 2.390 19 D HA 0.440 5.080 4.640 -0.001 0.000 0.249 19 D C -2.007 174.078 176.300 -0.357 0.000 1.144 19 D CA -0.763 53.098 54.000 -0.232 0.000 0.880 19 D CB 0.944 41.678 40.800 -0.110 0.000 1.182 19 D HN 0.122 nan 8.370 nan 0.000 0.451 20 P HA 0.033 nan 4.420 nan 0.000 0.271 20 P C 0.395 177.281 177.300 -0.691 0.000 1.216 20 P CA -0.135 62.427 63.100 -0.896 0.000 0.776 20 P CB 0.572 31.541 31.700 -1.218 0.000 0.881 21 S N 1.264 116.591 115.700 -0.621 0.000 2.786 21 S HA 0.059 4.528 4.470 -0.001 0.000 0.223 21 S C 0.142 174.676 174.600 -0.111 0.000 0.956 21 S CA 0.051 58.097 58.200 -0.256 0.000 0.961 21 S CB -1.202 61.919 63.200 -0.132 0.000 0.784 21 S HN 0.453 nan 8.310 nan 0.000 0.519 22 Y N -2.769 117.588 120.300 0.095 0.000 2.609 22 Y HA 0.819 5.368 4.550 -0.001 0.000 0.342 22 Y C -3.619 172.449 175.900 0.279 0.000 1.058 22 Y CA -4.346 53.837 58.100 0.138 0.000 1.055 22 Y CB -0.288 38.234 38.460 0.104 0.000 1.292 22 Y HN -0.228 nan 8.280 nan 0.000 0.476 23 P HA 0.174 nan 4.420 nan 0.000 0.267 23 P C -0.800 176.906 177.300 0.676 0.000 1.205 23 P CA 0.799 64.174 63.100 0.458 0.000 0.765 23 P CB 0.217 32.008 31.700 0.151 0.000 0.828 24 H N 2.329 121.726 119.070 0.546 0.000 2.990 24 H HA 0.563 5.118 4.556 -0.001 0.000 0.343 24 H C -0.972 174.588 175.328 0.387 0.000 1.270 24 H CA -1.155 55.194 56.048 0.502 0.000 1.118 24 H CB 1.214 31.257 29.762 0.468 0.000 1.861 24 H HN 0.303 nan 8.280 nan 0.000 0.544 25 I N -0.268 120.462 120.570 0.267 0.000 2.530 25 I HA 0.839 5.009 4.170 -0.001 0.000 0.297 25 I C -0.744 175.480 176.117 0.180 0.000 1.011 25 I CA -0.528 60.781 61.300 0.014 0.000 1.107 25 I CB 1.821 39.718 38.000 -0.170 0.000 1.285 25 I HN 0.799 nan 8.210 nan 0.000 0.436 26 G N 6.169 115.060 108.800 0.151 0.000 2.695 26 G HA2 0.630 4.589 3.960 -0.001 0.000 0.290 26 G HA3 0.630 4.589 3.960 -0.001 0.000 0.290 26 G C -1.517 173.457 174.900 0.123 0.000 1.410 26 G CA -0.838 44.370 45.100 0.181 0.000 0.844 26 G HN 0.652 nan 8.290 nan 0.000 0.478 27 I N 1.196 121.817 120.570 0.085 0.000 2.354 27 I HA 0.295 4.464 4.170 -0.001 0.000 0.292 27 I C -1.081 175.051 176.117 0.026 0.000 0.989 27 I CA -0.730 60.622 61.300 0.086 0.000 1.188 27 I CB 1.918 39.968 38.000 0.083 0.000 1.342 27 I HN 0.214 nan 8.210 nan 0.000 0.457 28 D N 7.563 128.018 120.400 0.091 0.000 2.308 28 D HA 0.420 5.059 4.640 -0.001 0.000 0.242 28 D C -0.387 175.981 176.300 0.113 0.000 1.059 28 D CA -0.195 53.851 54.000 0.076 0.000 0.830 28 D CB 2.393 43.306 40.800 0.188 0.000 1.161 28 D HN 0.157 nan 8.370 nan 0.000 0.494 29 I N 2.663 123.263 120.570 0.049 0.000 2.428 29 I HA 0.158 4.327 4.170 -0.001 0.000 0.279 29 I C 0.857 177.029 176.117 0.090 0.000 1.040 29 I CA -0.382 60.979 61.300 0.102 0.000 1.171 29 I CB 0.415 38.485 38.000 0.116 0.000 1.312 29 I HN 0.459 nan 8.210 nan 0.000 0.470 30 K N 1.490 121.991 120.400 0.169 0.000 3.500 30 K HA -0.177 4.142 4.320 -0.001 0.000 0.313 30 K C 0.297 176.937 176.600 0.066 0.000 1.338 30 K CA 1.090 57.484 56.287 0.177 0.000 0.963 30 K CB -0.941 31.620 32.500 0.102 0.000 1.267 30 K HN 0.687 nan 8.250 nan 0.000 0.448 31 S N -0.810 114.779 115.700 -0.185 0.000 2.550 31 S HA 0.362 4.831 4.470 -0.001 0.000 0.270 31 S C 0.124 174.035 174.600 -1.148 0.000 1.145 31 S CA -0.281 57.534 58.200 -0.642 0.000 0.852 31 S CB 2.406 65.423 63.200 -0.305 0.000 1.119 31 S HN 0.093 nan 8.310 nan 0.000 0.465 32 V N 2.862 121.941 119.914 -1.391 0.000 3.510 32 V HA 0.291 4.410 4.120 -0.001 0.000 0.270 32 V C 0.781 176.667 176.094 -0.347 0.000 1.201 32 V CA 0.908 62.675 62.300 -0.887 0.000 1.166 32 V CB -0.802 30.690 31.823 -0.551 0.000 0.825 32 V HN 0.707 nan 8.190 nan 0.000 0.484 33 R N 1.578 121.891 120.500 -0.312 0.000 2.408 33 R HA 0.300 4.640 4.340 -0.001 0.000 0.308 33 R C 0.427 176.639 176.300 -0.147 0.000 1.210 33 R CA -0.070 55.925 56.100 -0.176 0.000 1.115 33 R CB 0.502 30.708 30.300 -0.156 0.000 1.127 33 R HN 0.410 nan 8.270 nan 0.000 0.523 34 S N 2.649 118.294 115.700 -0.092 0.000 2.642 34 S HA -0.058 4.411 4.470 -0.001 0.000 0.308 34 S C 1.156 175.675 174.600 -0.135 0.000 1.255 34 S CA -0.064 58.093 58.200 -0.071 0.000 1.057 34 S CB 0.649 63.862 63.200 0.021 0.000 0.785 34 S HN 0.447 nan 8.310 nan 0.000 0.500 35 K N 1.041 121.299 120.400 -0.238 0.000 2.486 35 K HA 0.104 4.423 4.320 -0.001 0.000 0.194 35 K C 0.398 176.779 176.600 -0.365 0.000 1.033 35 K CA 0.659 56.697 56.287 -0.415 0.000 1.004 35 K CB -0.139 31.833 32.500 -0.880 0.000 0.798 35 K HN 0.606 nan 8.250 nan 0.000 0.495 36 K N -0.187 120.097 120.400 -0.194 0.000 2.610 36 K HA 0.124 4.444 4.320 -0.001 0.000 0.267 36 K C -1.445 175.177 176.600 0.037 0.000 0.943 36 K CA -0.313 55.942 56.287 -0.054 0.000 0.862 36 K CB 1.107 33.598 32.500 -0.015 0.000 1.376 36 K HN 0.005 nan 8.250 nan 0.000 0.412 37 T N -0.143 114.465 114.554 0.089 0.000 2.841 37 T HA 0.952 5.301 4.350 -0.001 0.000 0.296 37 T C -1.212 173.602 174.700 0.191 0.000 1.166 37 T CA -0.472 61.728 62.100 0.168 0.000 1.007 37 T CB 1.690 70.663 68.868 0.175 0.000 1.253 37 T HN 0.966 nan 8.240 nan 0.000 0.511 38 A N 0.844 123.816 122.820 0.253 0.000 2.574 38 A HA 0.736 5.055 4.320 -0.001 0.000 0.297 38 A C -0.862 176.880 177.584 0.263 0.000 1.062 38 A CA -0.989 51.171 52.037 0.205 0.000 0.686 38 A CB 1.587 20.674 19.000 0.145 0.000 1.285 38 A HN 0.990 nan 8.150 nan 0.000 0.403 39 K N 0.788 121.235 120.400 0.079 0.000 2.322 39 K HA 0.300 4.619 4.320 -0.001 0.000 0.283 39 K C -1.293 175.436 176.600 0.215 0.000 1.042 39 K CA -0.081 56.191 56.287 -0.025 0.000 0.958 39 K CB 0.587 32.793 32.500 -0.491 0.000 0.984 39 K HN 0.644 nan 8.250 nan 0.000 0.473 40 W N 4.865 126.209 121.300 0.073 0.000 2.702 40 W HA 0.334 4.993 4.660 -0.001 0.000 0.331 40 W C -1.146 175.442 176.519 0.116 0.000 1.049 40 W CA -1.025 56.385 57.345 0.107 0.000 1.230 40 W CB 1.043 30.581 29.460 0.131 0.000 1.408 40 W HN 0.453 nan 8.180 nan 0.000 0.492 41 N N 7.145 125.743 118.700 -0.169 0.000 2.767 41 N HA 0.067 4.806 4.740 -0.001 0.000 0.238 41 N C 0.215 175.328 175.510 -0.661 0.000 1.083 41 N CA -0.285 52.573 53.050 -0.320 0.000 0.964 41 N CB 0.634 39.060 38.487 -0.102 0.000 1.252 41 N HN 0.428 nan 8.380 nan 0.000 0.512 42 M N 1.352 120.315 119.600 -1.062 0.000 2.250 42 M HA -0.026 4.453 4.480 -0.001 0.000 0.337 42 M C -0.347 175.643 176.300 -0.516 0.000 1.161 42 M CA 0.807 55.523 55.300 -0.972 0.000 1.088 42 M CB 0.145 32.193 32.600 -0.920 0.000 1.639 42 M HN 0.376 nan 8.290 nan 0.000 0.447 43 Q N 3.568 123.042 119.800 -0.542 0.000 2.339 43 Q HA 0.281 4.620 4.340 -0.001 0.000 0.268 43 Q C -0.646 175.168 176.000 -0.309 0.000 1.027 43 Q CA -0.620 54.838 55.803 -0.574 0.000 0.759 43 Q CB 1.276 29.419 28.738 -0.991 0.000 1.244 43 Q HN 0.601 nan 8.270 nan 0.000 0.464 44 N N 1.041 119.615 118.700 -0.211 0.000 2.447 44 N HA 0.016 4.755 4.740 -0.001 0.000 0.263 44 N C 0.814 176.278 175.510 -0.077 0.000 1.226 44 N CA 1.791 54.776 53.050 -0.107 0.000 0.906 44 N CB 0.800 39.209 38.487 -0.131 0.000 1.060 44 N HN 0.930 nan 8.380 nan 0.000 0.468 45 G N 2.202 111.000 108.800 -0.004 0.000 2.162 45 G HA2 -0.236 3.723 3.960 -0.001 0.000 0.260 45 G HA3 -0.236 3.723 3.960 -0.001 0.000 0.260 45 G C 0.015 174.919 174.900 0.007 0.000 0.976 45 G CA 0.298 45.401 45.100 0.006 0.000 0.655 45 G HN 0.570 nan 8.290 nan 0.000 0.533 46 K N -0.055 120.348 120.400 0.006 0.000 2.123 46 K HA 0.649 4.969 4.320 -0.001 0.000 0.248 46 K C 0.182 176.885 176.600 0.172 0.000 0.969 46 K CA -0.809 55.500 56.287 0.036 0.000 0.882 46 K CB 2.209 34.642 32.500 -0.112 0.000 1.080 46 K HN 0.059 nan 8.250 nan 0.000 0.441 47 V N 1.836 121.812 119.914 0.103 0.000 2.385 47 V HA 0.329 4.449 4.120 -0.001 0.000 0.269 47 V C 0.732 176.724 176.094 -0.169 0.000 1.043 47 V CA -0.375 61.895 62.300 -0.051 0.000 0.906 47 V CB 0.936 32.733 31.823 -0.044 0.000 0.995 47 V HN 0.858 nan 8.190 nan 0.000 0.467 48 G N 3.406 111.725 108.800 -0.802 0.000 2.509 48 G HA2 0.688 4.648 3.960 -0.001 0.000 0.328 48 G HA3 0.688 4.648 3.960 -0.001 0.000 0.328 48 G C -0.653 173.654 174.900 -0.989 0.000 1.194 48 G CA -0.446 43.920 45.100 -1.223 0.000 0.967 48 G HN 0.555 nan 8.290 nan 0.000 0.488 49 T N -0.182 114.020 114.554 -0.587 0.000 2.861 49 T HA 0.674 5.023 4.350 -0.001 0.000 0.287 49 T C -0.347 174.071 174.700 -0.470 0.000 1.003 49 T CA -0.142 61.685 62.100 -0.454 0.000 0.977 49 T CB 1.740 70.384 68.868 -0.373 0.000 0.996 49 T HN 0.942 nan 8.240 nan 0.000 0.448 50 A N 2.946 125.335 122.820 -0.719 0.000 2.343 50 A HA 0.737 5.057 4.320 -0.001 0.000 0.316 50 A C -0.932 176.242 177.584 -0.684 0.000 1.104 50 A CA -0.763 50.831 52.037 -0.738 0.000 0.768 50 A CB 0.808 19.157 19.000 -1.085 0.000 1.213 50 A HN 0.909 nan 8.150 nan 0.000 0.456 51 H N 1.916 120.871 119.070 -0.192 0.000 2.547 51 H HA 0.555 5.111 4.556 -0.001 0.000 0.342 51 H C -1.399 173.904 175.328 -0.042 0.000 1.048 51 H CA -0.323 55.670 56.048 -0.092 0.000 1.204 51 H CB 1.711 31.436 29.762 -0.062 0.000 1.493 51 H HN 0.487 nan 8.280 nan 0.000 0.511 52 I N 4.736 125.374 120.570 0.113 0.000 2.509 52 I HA 0.315 4.484 4.170 -0.001 0.000 0.293 52 I C 0.110 176.296 176.117 0.114 0.000 1.020 52 I CA -0.554 60.826 61.300 0.134 0.000 1.088 52 I CB 1.948 40.038 38.000 0.150 0.000 1.267 52 I HN 0.462 nan 8.210 nan 0.000 0.430 53 I N 2.874 123.476 120.570 0.052 0.000 2.894 53 I HA 0.656 4.825 4.170 -0.001 0.000 0.302 53 I C -2.065 173.952 176.117 -0.167 0.000 1.188 53 I CA -0.931 60.318 61.300 -0.086 0.000 1.014 53 I CB 2.596 40.547 38.000 -0.082 0.000 1.242 53 I HN 0.655 nan 8.210 nan 0.000 0.430 54 Y N 3.992 123.952 120.300 -0.568 0.000 2.521 54 Y HA 0.563 5.113 4.550 -0.001 0.000 0.332 54 Y C -1.878 173.778 175.900 -0.406 0.000 1.121 54 Y CA -0.622 57.161 58.100 -0.528 0.000 1.037 54 Y CB 1.864 39.793 38.460 -0.884 0.000 1.330 54 Y HN 0.954 nan 8.280 nan 0.000 0.452 55 N N 0.220 118.327 118.700 -0.988 0.000 2.329 55 N HA 0.365 5.105 4.740 -0.001 0.000 0.282 55 N C -0.673 174.351 175.510 -0.810 0.000 1.198 55 N CA -0.269 52.390 53.050 -0.653 0.000 0.790 55 N CB 1.849 40.122 38.487 -0.357 0.000 1.579 55 N HN 0.423 nan 8.380 nan 0.000 0.475 56 S N -0.380 115.079 115.700 -0.402 0.000 2.562 56 S HA 0.004 4.473 4.470 -0.001 0.000 0.221 56 S C 1.154 175.640 174.600 -0.189 0.000 0.975 56 S CA 0.308 58.359 58.200 -0.249 0.000 0.918 56 S CB -0.414 62.764 63.200 -0.036 0.000 0.772 56 S HN 0.371 nan 8.310 nan 0.000 0.531 57 V N 2.359 122.158 119.914 -0.192 0.000 2.302 57 V HA -0.087 4.032 4.120 -0.001 0.000 0.243 57 V C 2.303 178.306 176.094 -0.152 0.000 1.036 57 V CA 1.969 64.187 62.300 -0.137 0.000 1.020 57 V CB -0.645 31.109 31.823 -0.116 0.000 0.657 57 V HN 0.413 nan 8.190 nan 0.000 0.453 58 D N -0.271 120.010 120.400 -0.198 0.000 2.183 58 D HA -0.048 4.591 4.640 -0.001 0.000 0.203 58 D C 1.082 177.276 176.300 -0.177 0.000 0.969 58 D CA 0.531 54.425 54.000 -0.175 0.000 0.842 58 D CB -0.189 40.499 40.800 -0.187 0.000 0.957 58 D HN 0.414 nan 8.370 nan 0.000 0.484 59 K N -0.413 119.820 120.400 -0.278 0.000 3.125 59 K HA -0.239 4.081 4.320 -0.001 0.000 0.268 59 K C -0.052 176.521 176.600 -0.044 0.000 1.078 59 K CA 0.229 56.422 56.287 -0.155 0.000 0.775 59 K CB -1.140 31.331 32.500 -0.050 0.000 1.253 59 K HN 0.103 nan 8.250 nan 0.000 0.486 60 R N 1.296 121.717 120.500 -0.131 0.000 2.476 60 R HA 0.392 4.731 4.340 -0.001 0.000 0.305 60 R C -1.352 175.027 176.300 0.132 0.000 0.965 60 R CA -0.896 55.208 56.100 0.007 0.000 0.867 60 R CB 0.992 31.261 30.300 -0.052 0.000 1.176 60 R HN 0.131 nan 8.270 nan 0.000 0.447 61 L N 3.528 124.933 121.223 0.305 0.000 2.265 61 L HA 0.561 4.900 4.340 -0.001 0.000 0.288 61 L C -1.200 175.801 176.870 0.218 0.000 1.058 61 L CA 0.525 55.575 54.840 0.351 0.000 0.809 61 L CB 1.372 43.648 42.059 0.362 0.000 1.179 61 L HN 0.736 nan 8.230 nan 0.000 0.429 62 S N 3.495 119.286 115.700 0.152 0.000 2.599 62 S HA 0.992 5.461 4.470 -0.001 0.000 0.294 62 S C -0.875 173.797 174.600 0.119 0.000 1.094 62 S CA -0.388 57.883 58.200 0.118 0.000 0.931 62 S CB 1.872 65.109 63.200 0.063 0.000 1.093 62 S HN 0.968 nan 8.310 nan 0.000 0.488 63 A N 1.164 124.045 122.820 0.102 0.000 2.520 63 A HA 0.788 5.107 4.320 -0.001 0.000 0.298 63 A C -1.516 176.098 177.584 0.051 0.000 1.051 63 A CA -0.680 51.408 52.037 0.085 0.000 0.690 63 A CB 1.213 20.269 19.000 0.093 0.000 1.281 63 A HN 0.692 nan 8.150 nan 0.000 0.402 64 V N 0.968 120.907 119.914 0.043 0.000 2.709 64 V HA 0.711 4.830 4.120 -0.001 0.000 0.308 64 V C -0.626 175.458 176.094 -0.017 0.000 1.062 64 V CA -0.725 61.599 62.300 0.040 0.000 0.901 64 V CB 1.628 33.509 31.823 0.097 0.000 1.003 64 V HN 0.777 nan 8.190 nan 0.000 0.425 65 V N 3.099 122.976 119.914 -0.061 0.000 2.531 65 V HA 0.844 4.963 4.120 -0.001 0.000 0.301 65 V C -0.025 176.058 176.094 -0.017 0.000 1.034 65 V CA -0.216 61.998 62.300 -0.143 0.000 0.865 65 V CB 1.870 33.473 31.823 -0.367 0.000 0.995 65 V HN 1.119 nan 8.190 nan 0.000 0.424 66 S N 3.851 119.518 115.700 -0.056 0.000 2.627 66 S HA 0.867 5.337 4.470 -0.001 0.000 0.283 66 S C -1.623 172.933 174.600 -0.074 0.000 1.127 66 S CA -0.722 57.500 58.200 0.036 0.000 0.863 66 S CB 2.143 65.382 63.200 0.065 0.000 1.121 66 S HN 0.431 nan 8.310 nan 0.000 0.479 67 Y N 0.188 120.538 120.300 0.084 0.000 2.512 67 Y HA 0.583 5.132 4.550 -0.001 0.000 0.348 67 Y C -2.609 173.304 175.900 0.021 0.000 0.990 67 Y CA -2.090 56.030 58.100 0.033 0.000 1.033 67 Y CB 1.922 40.416 38.460 0.056 0.000 1.259 67 Y HN 0.520 nan 8.280 nan 0.000 0.461 68 P HA 0.075 nan 4.420 nan 0.000 0.263 68 P C -0.874 176.483 177.300 0.094 0.000 1.195 68 P CA 0.479 63.640 63.100 0.101 0.000 0.762 68 P CB 0.139 31.881 31.700 0.071 0.000 0.799 69 N N 0.396 119.139 118.700 0.072 0.000 2.771 69 N HA -0.057 4.682 4.740 -0.001 0.000 0.249 69 N C -0.351 175.194 175.510 0.058 0.000 1.069 69 N CA 0.624 53.705 53.050 0.053 0.000 0.688 69 N CB -1.132 37.374 38.487 0.031 0.000 0.928 69 N HN 0.612 nan 8.380 nan 0.000 0.551 70 A N -0.810 122.062 122.820 0.087 0.000 2.588 70 A HA 0.684 5.004 4.320 -0.001 0.000 0.309 70 A C -1.620 176.031 177.584 0.111 0.000 1.173 70 A CA -0.661 51.434 52.037 0.097 0.000 0.631 70 A CB 1.098 20.183 19.000 0.142 0.000 1.364 70 A HN 0.060 nan 8.150 nan 0.000 0.526 71 D N 0.534 121.013 120.400 0.131 0.000 2.326 71 D HA 0.636 5.275 4.640 -0.001 0.000 0.248 71 D C -0.252 176.155 176.300 0.178 0.000 1.001 71 D CA 0.185 54.261 54.000 0.126 0.000 0.961 71 D CB 1.791 42.652 40.800 0.101 0.000 1.183 71 D HN 0.589 nan 8.370 nan 0.000 0.502 72 S N -0.566 115.219 115.700 0.142 0.000 2.549 72 S HA 0.797 5.266 4.470 -0.001 0.000 0.297 72 S C -0.424 174.263 174.600 0.144 0.000 1.115 72 S CA -0.967 57.320 58.200 0.144 0.000 1.059 72 S CB 1.894 65.151 63.200 0.096 0.000 1.046 72 S HN 0.487 nan 8.310 nan 0.000 0.506 73 A N 1.769 124.681 122.820 0.153 0.000 2.318 73 A HA 0.801 5.120 4.320 -0.001 0.000 0.324 73 A C 0.215 177.843 177.584 0.074 0.000 1.170 73 A CA -0.655 51.466 52.037 0.139 0.000 0.810 73 A CB 0.875 19.998 19.000 0.206 0.000 1.198 73 A HN 1.088 nan 8.150 nan 0.000 0.484 74 T N -0.766 113.832 114.554 0.072 0.000 2.907 74 T HA 0.712 5.061 4.350 -0.001 0.000 0.292 74 T C -1.150 173.594 174.700 0.072 0.000 1.043 74 T CA -0.682 61.453 62.100 0.059 0.000 1.003 74 T CB 1.505 70.404 68.868 0.053 0.000 1.084 74 T HN 1.648 nan 8.240 nan 0.000 0.483 75 V N 1.750 121.711 119.914 0.078 0.000 2.891 75 V HA 0.733 4.853 4.120 -0.001 0.000 0.304 75 V C -0.972 175.194 176.094 0.120 0.000 1.171 75 V CA -0.292 62.069 62.300 0.102 0.000 0.943 75 V CB 2.355 34.244 31.823 0.110 0.000 1.037 75 V HN 1.237 nan 8.190 nan 0.000 0.427 76 S N 4.469 120.252 115.700 0.138 0.000 2.671 76 S HA 0.888 5.358 4.470 -0.001 0.000 0.299 76 S C -1.889 172.869 174.600 0.263 0.000 1.116 76 S CA -0.489 57.810 58.200 0.164 0.000 0.912 76 S CB 2.010 65.275 63.200 0.108 0.000 1.130 76 S HN 0.927 nan 8.310 nan 0.000 0.501 77 Y N 1.138 121.491 120.300 0.088 0.000 2.299 77 Y HA 0.214 4.763 4.550 -0.001 0.000 0.318 77 Y C -1.802 174.155 175.900 0.095 0.000 1.205 77 Y CA -0.897 57.255 58.100 0.087 0.000 1.106 77 Y CB 0.887 39.404 38.460 0.096 0.000 1.246 77 Y HN 0.620 nan 8.280 nan 0.000 0.415 78 D N 5.537 125.684 120.400 -0.421 0.000 2.346 78 D HA 0.332 4.971 4.640 -0.001 0.000 0.260 78 D C -0.845 175.119 176.300 -0.561 0.000 1.252 78 D CA 0.772 54.553 54.000 -0.365 0.000 0.895 78 D CB 1.698 42.356 40.800 -0.237 0.000 1.097 78 D HN 0.324 nan 8.370 nan 0.000 0.489 79 V N 2.773 122.551 119.914 -0.227 0.000 2.969 79 V HA 0.130 4.250 4.120 -0.001 0.000 0.304 79 V C -1.565 174.574 176.094 0.075 0.000 1.192 79 V CA -0.874 61.352 62.300 -0.123 0.000 0.962 79 V CB 2.643 34.439 31.823 -0.046 0.000 1.045 79 V HN 0.369 nan 8.190 nan 0.000 0.428 80 D N 5.444 125.862 120.400 0.030 0.000 2.467 80 D HA 0.287 4.926 4.640 -0.001 0.000 0.220 80 D C 1.163 177.455 176.300 -0.013 0.000 1.103 80 D CA -0.209 53.825 54.000 0.056 0.000 0.886 80 D CB 1.288 42.074 40.800 -0.024 0.000 1.025 80 D HN 0.601 nan 8.370 nan 0.000 0.514 81 L N 2.480 123.694 121.223 -0.015 0.000 2.349 81 L HA -0.172 4.167 4.340 -0.001 0.000 0.220 81 L C 1.251 177.994 176.870 -0.212 0.000 1.130 81 L CA 0.699 55.478 54.840 -0.101 0.000 0.791 81 L CB -0.105 41.828 42.059 -0.210 0.000 0.918 81 L HN 0.294 nan 8.230 nan 0.000 0.444 82 D N -0.198 119.945 120.400 -0.429 0.000 2.219 82 D HA -0.131 4.508 4.640 -0.001 0.000 0.205 82 D C 1.809 177.723 176.300 -0.642 0.000 0.970 82 D CA 0.827 54.179 54.000 -1.080 0.000 0.851 82 D CB -0.158 40.049 40.800 -0.988 0.000 0.943 82 D HN 0.288 nan 8.370 nan 0.000 0.488 83 N N -0.413 118.108 118.700 -0.299 0.000 2.424 83 N HA -0.016 4.723 4.740 -0.001 0.000 0.178 83 N C 1.575 177.060 175.510 -0.041 0.000 1.060 83 N CA 0.203 53.165 53.050 -0.146 0.000 0.901 83 N CB 0.673 39.104 38.487 -0.093 0.000 0.979 83 N HN 0.123 nan 8.380 nan 0.000 0.451 84 V N 0.359 120.265 119.914 -0.013 0.000 2.627 84 V HA 0.187 4.306 4.120 -0.001 0.000 0.239 84 V C 1.093 177.261 176.094 0.123 0.000 1.077 84 V CA 0.414 62.751 62.300 0.063 0.000 1.103 84 V CB 0.136 32.002 31.823 0.072 0.000 0.802 84 V HN 0.016 nan 8.190 nan 0.000 0.482 85 L N 1.744 123.073 121.223 0.177 0.000 2.421 85 L HA 0.376 4.715 4.340 -0.001 0.000 0.263 85 L C -2.222 174.927 176.870 0.466 0.000 1.122 85 L CA -1.657 53.352 54.840 0.283 0.000 0.804 85 L CB 0.622 42.863 42.059 0.305 0.000 1.150 85 L HN 0.123 nan 8.230 nan 0.000 0.457 86 P HA 0.075 nan 4.420 nan 0.000 0.276 86 P C 0.105 177.498 177.300 0.154 0.000 1.261 86 P CA -0.444 62.840 63.100 0.306 0.000 0.800 86 P CB 0.793 32.602 31.700 0.181 0.000 1.066 87 E N 0.021 120.067 120.200 -0.258 0.000 2.110 87 E HA -0.139 4.210 4.350 -0.001 0.000 0.193 87 E C -0.416 175.842 176.600 -0.571 0.000 0.988 87 E CA 1.010 56.783 56.400 -1.045 0.000 0.804 87 E CB 0.048 29.188 29.700 -0.933 0.000 0.745 87 E HN 0.401 nan 8.360 nan 0.000 0.458 88 W N 0.430 121.622 121.300 -0.179 0.000 2.475 88 W HA 0.383 5.042 4.660 -0.001 0.000 0.317 88 W C -0.435 176.058 176.519 -0.044 0.000 1.046 88 W CA -0.851 56.431 57.345 -0.104 0.000 1.215 88 W CB 1.522 30.891 29.460 -0.152 0.000 1.335 88 W HN -0.189 nan 8.180 nan 0.000 0.471 89 V N 0.349 120.399 119.914 0.226 0.000 3.103 89 V HA 0.697 4.816 4.120 -0.001 0.000 0.311 89 V C -0.810 175.348 176.094 0.105 0.000 1.322 89 V CA -1.789 60.586 62.300 0.125 0.000 1.063 89 V CB 2.188 34.047 31.823 0.060 0.000 1.090 89 V HN 0.522 nan 8.190 nan 0.000 0.462 90 R N -0.009 120.503 120.500 0.020 0.000 2.750 90 R HA 0.831 5.170 4.340 -0.001 0.000 0.281 90 R C -1.243 174.952 176.300 -0.175 0.000 0.972 90 R CA -0.563 55.526 56.100 -0.019 0.000 0.912 90 R CB 2.319 32.605 30.300 -0.023 0.000 1.187 90 R HN 1.004 nan 8.270 nan 0.000 0.464 91 V N -0.971 118.812 119.914 -0.218 0.000 2.715 91 V HA 1.019 5.138 4.120 -0.001 0.000 0.310 91 V C -0.007 175.852 176.094 -0.392 0.000 1.054 91 V CA -0.419 61.605 62.300 -0.459 0.000 0.928 91 V CB 1.671 33.213 31.823 -0.468 0.000 1.007 91 V HN 0.915 nan 8.190 nan 0.000 0.437 92 G N 2.142 110.354 108.800 -0.980 0.000 2.606 92 G HA2 0.639 4.598 3.960 -0.001 0.000 0.300 92 G HA3 0.639 4.598 3.960 -0.001 0.000 0.300 92 G C -1.856 172.468 174.900 -0.960 0.000 1.360 92 G CA -1.007 43.630 45.100 -0.773 0.000 0.783 92 G HN 0.854 nan 8.290 nan 0.000 0.484 93 L N -0.014 120.826 121.223 -0.638 0.000 2.319 93 L HA 0.859 5.198 4.340 -0.001 0.000 0.267 93 L C 0.049 176.866 176.870 -0.088 0.000 1.011 93 L CA -0.945 53.597 54.840 -0.496 0.000 0.818 93 L CB 2.234 43.773 42.059 -0.867 0.000 1.316 93 L HN 0.607 nan 8.230 nan 0.000 0.432 94 S N 0.434 116.065 115.700 -0.115 0.000 2.537 94 S HA 0.900 5.370 4.470 -0.001 0.000 0.271 94 S C -1.670 172.858 174.600 -0.121 0.000 1.148 94 S CA -0.186 57.952 58.200 -0.103 0.000 0.868 94 S CB 1.933 65.024 63.200 -0.181 0.000 1.115 94 S HN 0.841 nan 8.310 nan 0.000 0.461 95 A N 1.810 124.573 122.820 -0.094 0.000 2.606 95 A HA 0.918 5.237 4.320 -0.001 0.000 0.293 95 A C -0.943 176.636 177.584 -0.008 0.000 1.082 95 A CA -0.364 51.649 52.037 -0.039 0.000 0.685 95 A CB 1.520 20.500 19.000 -0.033 0.000 1.284 95 A HN 1.705 nan 8.150 nan 0.000 0.408 96 S N -0.244 115.497 115.700 0.068 0.000 2.546 96 S HA 0.790 5.259 4.470 -0.001 0.000 0.272 96 S C -0.444 174.279 174.600 0.205 0.000 1.140 96 S CA 0.030 58.290 58.200 0.099 0.000 0.920 96 S CB 1.266 64.511 63.200 0.074 0.000 1.083 96 S HN 1.832 nan 8.310 nan 0.000 0.476 97 T N 0.326 114.966 114.554 0.144 0.000 2.929 97 T HA 0.805 5.154 4.350 -0.001 0.000 0.284 97 T C 0.901 175.698 174.700 0.162 0.000 1.014 97 T CA -0.292 61.885 62.100 0.130 0.000 1.051 97 T CB 1.131 70.035 68.868 0.061 0.000 1.028 97 T HN 0.990 nan 8.240 nan 0.000 0.485 98 G N 0.615 109.487 108.800 0.119 0.000 2.624 98 G HA2 0.367 4.327 3.960 -0.001 0.000 0.217 98 G HA3 0.367 4.327 3.960 -0.001 0.000 0.217 98 G C 0.450 175.211 174.900 -0.232 0.000 1.506 98 G CA -0.724 44.404 45.100 0.047 0.000 1.072 98 G HN 0.590 nan 8.290 nan 0.000 0.568 99 L N -0.211 120.658 121.223 -0.590 0.000 2.622 99 L HA 0.275 4.614 4.340 -0.001 0.000 0.233 99 L C 0.078 176.561 176.870 -0.644 0.000 1.156 99 L CA -0.214 54.266 54.840 -0.601 0.000 0.866 99 L CB -1.394 40.323 42.059 -0.570 0.000 0.980 99 L HN 0.231 nan 8.230 nan 0.000 0.448 100 Y N 0.055 120.377 120.300 0.037 0.000 2.374 100 Y HA 0.365 4.914 4.550 -0.001 0.000 0.322 100 Y C 0.931 176.842 175.900 0.019 0.000 1.275 100 Y CA -1.771 56.342 58.100 0.021 0.000 1.307 100 Y CB 0.305 38.770 38.460 0.009 0.000 1.282 100 Y HN -0.022 nan 8.280 nan 0.000 0.509 101 K N 1.703 122.216 120.400 0.188 0.000 2.213 101 K HA 0.504 4.824 4.320 -0.001 0.000 0.270 101 K C -1.113 175.550 176.600 0.106 0.000 1.002 101 K CA -0.440 55.910 56.287 0.104 0.000 0.868 101 K CB 1.368 33.915 32.500 0.078 0.000 1.093 101 K HN 0.957 nan 8.250 nan 0.000 0.454 102 E N 1.200 121.450 120.200 0.083 0.000 2.416 102 E HA 0.248 4.597 4.350 -0.001 0.000 0.280 102 E C -1.399 175.238 176.600 0.063 0.000 1.055 102 E CA -1.054 55.390 56.400 0.073 0.000 0.825 102 E CB 1.321 31.072 29.700 0.086 0.000 1.312 102 E HN 0.681 nan 8.360 nan 0.000 0.452 103 T N -0.939 113.654 114.554 0.064 0.000 2.887 103 T HA 0.555 4.904 4.350 -0.001 0.000 0.288 103 T C -0.702 174.047 174.700 0.082 0.000 1.021 103 T CA -1.009 61.127 62.100 0.060 0.000 1.000 103 T CB 0.873 69.774 68.868 0.054 0.000 1.034 103 T HN 0.471 nan 8.240 nan 0.000 0.467 104 N N 1.313 120.054 118.700 0.067 0.000 2.706 104 N HA 0.391 5.130 4.740 -0.001 0.000 0.240 104 N C -1.046 174.503 175.510 0.064 0.000 1.039 104 N CA -0.563 52.538 53.050 0.084 0.000 0.888 104 N CB 1.172 39.688 38.487 0.047 0.000 1.128 104 N HN 0.603 nan 8.380 nan 0.000 0.512 105 T N 2.402 117.022 114.554 0.109 0.000 2.767 105 T HA 0.362 4.711 4.350 -0.001 0.000 0.288 105 T C 0.106 174.887 174.700 0.135 0.000 0.963 105 T CA -0.400 61.751 62.100 0.085 0.000 1.019 105 T CB 0.876 69.796 68.868 0.087 0.000 0.923 105 T HN 0.172 nan 8.240 nan 0.000 0.468 106 I N 4.978 125.579 120.570 0.051 0.000 2.312 106 I HA 0.183 4.353 4.170 -0.001 0.000 0.290 106 I C 0.855 177.076 176.117 0.173 0.000 1.008 106 I CA -0.557 60.809 61.300 0.110 0.000 1.226 106 I CB 1.331 39.282 38.000 -0.082 0.000 1.371 106 I HN 0.543 nan 8.210 nan 0.000 0.468 107 L N 4.010 125.399 121.223 0.277 0.000 2.209 107 L HA 0.079 4.419 4.340 -0.001 0.000 0.207 107 L C 0.965 178.115 176.870 0.468 0.000 1.094 107 L CA 0.941 55.969 54.840 0.313 0.000 0.790 107 L CB -0.564 41.614 42.059 0.199 0.000 0.932 107 L HN 0.756 nan 8.230 nan 0.000 0.447 108 S N -2.673 113.336 115.700 0.516 0.000 2.565 108 S HA 0.510 4.979 4.470 -0.001 0.000 0.269 108 S C -2.083 172.957 174.600 0.733 0.000 1.153 108 S CA -0.710 57.828 58.200 0.564 0.000 0.835 108 S CB 2.538 65.942 63.200 0.341 0.000 1.122 108 S HN 0.134 nan 8.310 nan 0.000 0.462 109 W N 2.404 124.019 121.300 0.526 0.000 3.615 109 W HA 0.683 5.342 4.660 -0.001 0.000 0.319 109 W C -1.315 175.503 176.519 0.499 0.000 1.172 109 W CA -0.238 57.444 57.345 0.561 0.000 1.240 109 W CB 1.555 31.423 29.460 0.680 0.000 1.313 109 W HN 1.347 nan 8.180 nan 0.000 0.487 110 S N 4.785 120.698 115.700 0.354 0.000 2.595 110 S HA 0.898 5.367 4.470 -0.001 0.000 0.281 110 S C -1.701 172.720 174.600 -0.298 0.000 1.117 110 S CA -0.578 57.533 58.200 -0.148 0.000 0.873 110 S CB 2.789 65.964 63.200 -0.041 0.000 1.108 110 S HN 0.654 nan 8.310 nan 0.000 0.477 111 F N 0.421 119.738 119.950 -1.056 0.000 2.619 111 F HA 0.734 5.260 4.527 -0.001 0.000 0.308 111 F C -1.350 174.096 175.800 -0.590 0.000 1.097 111 F CA -0.001 57.498 58.000 -0.835 0.000 0.953 111 F CB 2.142 40.359 39.000 -1.304 0.000 1.287 111 F HN 0.799 nan 8.300 nan 0.000 0.446 112 T N 2.837 116.728 114.554 -1.105 0.000 3.032 112 T HA 0.567 4.916 4.350 -0.001 0.000 0.312 112 T C -1.449 172.777 174.700 -0.791 0.000 1.078 112 T CA -0.802 60.909 62.100 -0.648 0.000 1.028 112 T CB 1.495 70.205 68.868 -0.264 0.000 1.091 112 T HN 0.726 nan 8.240 nan 0.000 0.457 113 S N 2.914 118.343 115.700 -0.452 0.000 2.536 113 S HA 0.832 5.301 4.470 -0.001 0.000 0.287 113 S C -1.482 173.090 174.600 -0.046 0.000 1.101 113 S CA -0.842 57.251 58.200 -0.177 0.000 0.950 113 S CB 1.508 64.708 63.200 0.000 0.000 1.056 113 S HN 0.617 nan 8.310 nan 0.000 0.481 114 K N 2.054 122.453 120.400 -0.001 0.000 2.502 114 K HA 0.572 4.891 4.320 -0.001 0.000 0.257 114 K C -1.573 175.028 176.600 0.001 0.000 0.938 114 K CA -0.682 55.602 56.287 -0.006 0.000 0.819 114 K CB 2.157 34.642 32.500 -0.025 0.000 1.333 114 K HN 0.603 nan 8.250 nan 0.000 0.434 115 L N 3.293 124.506 121.223 -0.017 0.000 2.388 115 L HA 0.359 4.698 4.340 -0.001 0.000 0.267 115 L C -0.709 176.151 176.870 -0.016 0.000 0.995 115 L CA -0.947 53.873 54.840 -0.034 0.000 0.864 115 L CB 1.037 43.032 42.059 -0.107 0.000 1.216 115 L HN 0.314 nan 8.230 nan 0.000 0.430 116 K N 2.110 122.506 120.400 -0.006 0.000 2.258 116 K HA 0.427 4.746 4.320 -0.001 0.000 0.284 116 K C -0.154 176.446 176.600 0.001 0.000 1.051 116 K CA -0.293 55.996 56.287 0.004 0.000 0.923 116 K CB 2.037 34.539 32.500 0.002 0.000 1.046 116 K HN 0.318 nan 8.250 nan 0.000 0.474 117 S N 1.301 117.005 115.700 0.007 0.000 2.646 117 S HA 0.049 4.519 4.470 -0.001 0.000 0.276 117 S C 1.322 175.915 174.600 -0.011 0.000 1.222 117 S CA -0.679 57.523 58.200 0.003 0.000 1.014 117 S CB 0.829 64.037 63.200 0.013 0.000 0.991 117 S HN 0.762 nan 8.310 nan 0.000 0.533 118 N N 0.566 119.257 118.700 -0.014 0.000 2.457 118 N HA -0.067 4.673 4.740 -0.001 0.000 0.180 118 N C -0.118 175.365 175.510 -0.046 0.000 1.050 118 N CA 0.302 53.332 53.050 -0.032 0.000 0.906 118 N CB -0.026 38.447 38.487 -0.023 0.000 0.968 118 N HN 0.289 nan 8.380 nan 0.000 0.445 119 S N 1.186 116.870 115.700 -0.028 0.000 2.686 119 S HA 0.051 4.520 4.470 -0.001 0.000 0.324 119 S C -0.301 174.269 174.600 -0.050 0.000 1.172 119 S CA -0.062 58.122 58.200 -0.026 0.000 1.127 119 S CB -1.067 62.133 63.200 -0.000 0.000 1.338 119 S HN 0.444 nan 8.310 nan 0.000 0.547 120 T N 2.295 116.780 114.554 -0.114 0.000 2.438 120 T HA -0.262 4.088 4.350 -0.001 0.000 0.541 120 T C 0.228 174.795 174.700 -0.222 0.000 0.947 120 T CA 0.998 62.937 62.100 -0.267 0.000 3.888 120 T CB -1.638 67.111 68.868 -0.198 0.000 0.664 120 T HN 0.972 nan 8.240 nan 0.000 0.209 121 H N -1.569 117.498 119.070 -0.005 0.000 3.049 121 H HA -0.099 4.457 4.556 -0.001 0.000 0.250 121 H C -0.139 175.188 175.328 -0.002 0.000 1.219 121 H CA 0.695 56.740 56.048 -0.006 0.000 1.117 121 H CB -1.199 28.560 29.762 -0.006 0.000 1.251 121 H HN 0.624 nan 8.280 nan 0.000 0.338 122 E N 1.735 121.989 120.200 0.091 0.000 1.842 122 E HA 0.113 4.462 4.350 -0.001 0.000 0.278 122 E C 0.009 176.640 176.600 0.051 0.000 1.171 122 E CA 0.122 56.563 56.400 0.067 0.000 1.127 122 E CB -0.009 29.720 29.700 0.048 0.000 1.100 122 E HN 0.272 nan 8.360 nan 0.000 0.456 123 T N 2.396 116.983 114.554 0.056 0.000 2.780 123 T HA 0.282 4.631 4.350 -0.001 0.000 0.294 123 T C 0.299 175.018 174.700 0.031 0.000 0.949 123 T CA -0.581 61.540 62.100 0.035 0.000 1.074 123 T CB 0.496 69.382 68.868 0.030 0.000 0.910 123 T HN 0.079 nan 8.240 nan 0.000 0.501 124 N N 1.441 120.156 118.700 0.025 0.000 2.370 124 N HA 0.786 5.526 4.740 -0.001 0.000 0.303 124 N C -0.927 174.603 175.510 0.033 0.000 1.103 124 N CA -0.591 52.484 53.050 0.041 0.000 0.848 124 N CB 1.823 40.341 38.487 0.052 0.000 1.235 124 N HN 0.836 nan 8.380 nan 0.000 0.496 125 A N 0.827 123.677 122.820 0.051 0.000 2.589 125 A HA 0.687 5.007 4.320 -0.001 0.000 0.296 125 A C -1.926 175.706 177.584 0.081 0.000 1.062 125 A CA -0.520 51.541 52.037 0.041 0.000 0.686 125 A CB 1.055 20.060 19.000 0.007 0.000 1.282 125 A HN 0.540 nan 8.150 nan 0.000 0.404 126 L N 1.551 122.825 121.223 0.086 0.000 2.410 126 L HA 0.876 5.216 4.340 -0.001 0.000 0.270 126 L C -1.107 175.812 176.870 0.081 0.000 0.983 126 L CA -0.099 54.825 54.840 0.139 0.000 0.822 126 L CB 2.017 44.217 42.059 0.235 0.000 1.285 126 L HN 0.981 nan 8.230 nan 0.000 0.409 127 H N 4.264 123.304 119.070 -0.050 0.000 2.947 127 H HA 0.683 5.238 4.556 -0.001 0.000 0.354 127 H C -1.879 173.354 175.328 -0.158 0.000 1.085 127 H CA -0.635 55.294 56.048 -0.198 0.000 1.253 127 H CB 1.297 30.955 29.762 -0.174 0.000 1.757 127 H HN 0.532 nan 8.280 nan 0.000 0.523 128 F N 3.171 122.567 119.950 -0.923 0.000 2.599 128 F HA 0.669 5.195 4.527 -0.001 0.000 0.311 128 F C -1.600 173.593 175.800 -1.012 0.000 1.076 128 F CA -1.362 56.080 58.000 -0.929 0.000 0.937 128 F CB 1.872 40.287 39.000 -0.976 0.000 1.282 128 F HN 0.588 nan 8.300 nan 0.000 0.460 129 M N 3.644 122.889 119.600 -0.591 0.000 2.277 129 M HA 0.594 5.074 4.480 -0.001 0.000 0.282 129 M C -2.548 173.470 176.300 -0.470 0.000 1.074 129 M CA -0.295 54.761 55.300 -0.408 0.000 0.954 129 M CB 1.818 34.271 32.600 -0.246 0.000 1.672 129 M HN 0.703 nan 8.290 nan 0.000 0.471 130 F N 3.817 123.736 119.950 -0.053 0.000 2.460 130 F HA 0.456 4.982 4.527 -0.001 0.000 0.341 130 F C 0.709 176.392 175.800 -0.195 0.000 1.130 130 F CA -0.583 57.264 58.000 -0.255 0.000 0.962 130 F CB 1.298 39.936 39.000 -0.603 0.000 1.171 130 F HN 0.600 nan 8.300 nan 0.000 0.436 131 N N 1.669 120.354 118.700 -0.026 0.000 2.184 131 N HA 0.026 4.765 4.740 -0.001 0.000 0.206 131 N C -0.638 174.876 175.510 0.006 0.000 1.151 131 N CA 0.340 53.413 53.050 0.038 0.000 0.878 131 N CB 0.899 39.414 38.487 0.046 0.000 1.014 131 N HN 0.631 nan 8.380 nan 0.000 0.512 132 Q N 0.143 119.863 119.800 -0.133 0.000 2.364 132 Q HA 0.206 4.545 4.340 -0.001 0.000 0.251 132 Q C -1.757 174.138 176.000 -0.175 0.000 0.927 132 Q CA -0.345 55.431 55.803 -0.045 0.000 0.924 132 Q CB 0.927 29.678 28.738 0.021 0.000 1.419 132 Q HN -0.135 nan 8.270 nan 0.000 0.427 133 F N 1.207 121.250 119.950 0.154 0.000 2.397 133 F HA 0.526 5.052 4.527 -0.001 0.000 0.331 133 F C 0.923 176.776 175.800 0.088 0.000 1.090 133 F CA -0.253 57.818 58.000 0.117 0.000 1.065 133 F CB 1.846 40.874 39.000 0.048 0.000 1.184 133 F HN 0.486 nan 8.300 nan 0.000 0.499 134 S N 1.122 116.961 115.700 0.232 0.000 2.664 134 S HA 0.394 4.863 4.470 -0.001 0.000 0.304 134 S C 0.810 175.487 174.600 0.127 0.000 1.099 134 S CA -0.773 57.515 58.200 0.147 0.000 1.003 134 S CB 1.853 65.114 63.200 0.102 0.000 1.092 134 S HN 0.635 nan 8.310 nan 0.000 0.525 135 K N 0.654 121.105 120.400 0.087 0.000 2.152 135 K HA -0.057 4.262 4.320 -0.001 0.000 0.206 135 K C 0.024 176.654 176.600 0.050 0.000 1.048 135 K CA 1.956 58.280 56.287 0.062 0.000 0.933 135 K CB -0.426 32.102 32.500 0.046 0.000 0.721 135 K HN 0.718 nan 8.250 nan 0.000 0.447 136 D N 0.408 120.836 120.400 0.048 0.000 2.434 136 D HA 0.112 4.752 4.640 -0.001 0.000 0.275 136 D C -1.405 174.916 176.300 0.036 0.000 1.172 136 D CA -0.361 53.657 54.000 0.031 0.000 0.916 136 D CB 0.639 41.448 40.800 0.016 0.000 1.041 136 D HN 0.011 nan 8.370 nan 0.000 0.501 137 Q N 2.407 122.239 119.800 0.054 0.000 2.681 137 Q HA 0.179 4.519 4.340 -0.001 0.000 0.222 137 Q C 0.606 176.617 176.000 0.018 0.000 1.258 137 Q CA 0.034 55.882 55.803 0.074 0.000 1.014 137 Q CB 0.468 29.283 28.738 0.129 0.000 1.384 137 Q HN 0.300 nan 8.270 nan 0.000 0.570 138 K N 0.965 121.346 120.400 -0.031 0.000 2.362 138 K HA -0.096 4.224 4.320 -0.001 0.000 0.200 138 K C 0.192 176.644 176.600 -0.247 0.000 1.046 138 K CA 1.144 57.355 56.287 -0.125 0.000 0.952 138 K CB 0.379 32.786 32.500 -0.154 0.000 0.753 138 K HN 0.549 nan 8.250 nan 0.000 0.466 139 D N 0.230 120.535 120.400 -0.159 0.000 2.328 139 D HA 0.015 4.654 4.640 -0.001 0.000 0.221 139 D C 0.264 176.461 176.300 -0.172 0.000 1.072 139 D CA 0.145 53.980 54.000 -0.276 0.000 0.850 139 D CB 0.025 40.722 40.800 -0.171 0.000 0.922 139 D HN 0.055 nan 8.370 nan 0.000 0.516 140 L N 0.348 121.552 121.223 -0.032 0.000 2.342 140 L HA 0.492 4.831 4.340 -0.001 0.000 0.271 140 L C -0.310 176.595 176.870 0.059 0.000 1.008 140 L CA -1.088 53.767 54.840 0.024 0.000 0.818 140 L CB 2.475 44.551 42.059 0.028 0.000 1.296 140 L HN -0.193 nan 8.230 nan 0.000 0.427 141 I N 3.667 124.277 120.570 0.065 0.000 2.355 141 I HA 0.332 4.502 4.170 -0.001 0.000 0.288 141 I C -0.481 175.650 176.117 0.024 0.000 0.999 141 I CA -0.348 60.985 61.300 0.055 0.000 1.163 141 I CB 1.437 39.449 38.000 0.020 0.000 1.316 141 I HN 0.318 nan 8.210 nan 0.000 0.454 142 L N 6.890 128.119 121.223 0.010 0.000 2.325 142 L HA 0.512 4.851 4.340 -0.001 0.000 0.279 142 L C -0.275 176.585 176.870 -0.016 0.000 1.054 142 L CA -0.481 54.353 54.840 -0.011 0.000 0.804 142 L CB 1.294 43.341 42.059 -0.021 0.000 1.200 142 L HN 0.568 nan 8.230 nan 0.000 0.436 143 Q N 0.787 120.572 119.800 -0.025 0.000 2.423 143 Q HA 0.624 4.963 4.340 -0.001 0.000 0.278 143 Q C 0.198 176.172 176.000 -0.043 0.000 1.097 143 Q CA -0.202 55.582 55.803 -0.032 0.000 0.809 143 Q CB 2.591 31.310 28.738 -0.032 0.000 1.391 143 Q HN 0.822 nan 8.270 nan 0.000 0.428 144 G N 1.627 110.401 108.800 -0.044 0.000 2.547 144 G HA2 -0.295 3.665 3.960 -0.001 0.000 0.271 144 G HA3 -0.295 3.665 3.960 -0.001 0.000 0.271 144 G C -0.131 174.745 174.900 -0.039 0.000 1.209 144 G CA 0.239 45.312 45.100 -0.046 0.000 0.959 144 G HN 0.744 nan 8.290 nan 0.000 0.563 145 D N 1.718 122.095 120.400 -0.039 0.000 2.349 145 D HA 0.387 5.026 4.640 -0.001 0.000 0.224 145 D C 1.527 177.804 176.300 -0.038 0.000 1.029 145 D CA 1.019 54.999 54.000 -0.033 0.000 0.879 145 D CB -0.343 40.441 40.800 -0.027 0.000 0.906 145 D HN 0.897 nan 8.370 nan 0.000 0.528 146 A N 0.985 123.775 122.820 -0.050 0.000 2.511 146 A HA 0.422 4.741 4.320 -0.001 0.000 0.242 146 A C 0.773 178.322 177.584 -0.058 0.000 1.069 146 A CA 0.116 52.113 52.037 -0.066 0.000 0.763 146 A CB 0.113 19.064 19.000 -0.083 0.000 1.001 146 A HN 0.173 nan 8.150 nan 0.000 0.498 147 T N -0.763 113.751 114.554 -0.068 0.000 2.894 147 T HA 0.755 5.104 4.350 -0.001 0.000 0.309 147 T C -0.356 174.302 174.700 -0.070 0.000 1.208 147 T CA -0.077 61.992 62.100 -0.050 0.000 1.016 147 T CB 1.461 70.312 68.868 -0.027 0.000 1.192 147 T HN 1.230 nan 8.240 nan 0.000 0.491 148 T N -1.967 112.566 114.554 -0.035 0.000 2.942 148 T HA 0.774 5.124 4.350 -0.001 0.000 0.289 148 T C 1.147 175.879 174.700 0.052 0.000 1.044 148 T CA -0.099 61.998 62.100 -0.005 0.000 1.023 148 T CB 1.168 70.075 68.868 0.065 0.000 1.123 148 T HN 2.153 nan 8.240 nan 0.000 0.512 149 G N 0.572 109.436 108.800 0.106 0.000 2.254 149 G HA2 -0.221 3.739 3.960 -0.001 0.000 0.225 149 G HA3 -0.221 3.739 3.960 -0.001 0.000 0.225 149 G C 0.305 175.254 174.900 0.082 0.000 1.003 149 G CA -0.046 45.116 45.100 0.103 0.000 0.622 149 G HN 1.075 nan 8.290 nan 0.000 0.507 150 T N 2.199 116.790 114.554 0.062 0.000 2.840 150 T HA 0.448 4.797 4.350 -0.001 0.000 0.276 150 T C 0.543 175.284 174.700 0.069 0.000 0.912 150 T CA 0.973 63.105 62.100 0.053 0.000 1.116 150 T CB 0.174 69.062 68.868 0.034 0.000 0.895 150 T HN 0.484 nan 8.240 nan 0.000 0.570 151 D N 1.984 122.427 120.400 0.072 0.000 3.090 151 D HA -0.135 4.504 4.640 -0.001 0.000 0.215 151 D C 1.091 177.457 176.300 0.109 0.000 1.140 151 D CA 1.436 55.483 54.000 0.079 0.000 0.937 151 D CB -1.434 39.410 40.800 0.072 0.000 1.108 151 D HN 1.013 nan 8.370 nan 0.000 0.420 152 G N -0.920 107.958 108.800 0.131 0.000 2.176 152 G HA2 -0.322 3.637 3.960 -0.001 0.000 0.252 152 G HA3 -0.322 3.637 3.960 -0.001 0.000 0.252 152 G C 0.067 175.152 174.900 0.310 0.000 1.024 152 G CA 0.292 45.507 45.100 0.190 0.000 0.755 152 G HN 0.448 nan 8.290 nan 0.000 0.507 153 N N -1.131 117.716 118.700 0.246 0.000 2.653 153 N HA 0.774 5.513 4.740 -0.001 0.000 0.294 153 N C -0.754 174.729 175.510 -0.045 0.000 1.305 153 N CA -0.797 52.380 53.050 0.213 0.000 0.827 153 N CB 1.528 40.084 38.487 0.115 0.000 1.415 153 N HN 0.357 nan 8.380 nan 0.000 0.546 154 L N 0.797 121.802 121.223 -0.364 0.000 2.343 154 L HA 0.419 4.759 4.340 -0.001 0.000 0.278 154 L C -0.863 175.850 176.870 -0.262 0.000 0.996 154 L CA -0.297 54.230 54.840 -0.521 0.000 0.831 154 L CB 0.962 42.371 42.059 -1.084 0.000 1.232 154 L HN 0.291 nan 8.230 nan 0.000 0.413 155 E N 6.026 126.130 120.200 -0.160 0.000 2.055 155 E HA 0.203 4.553 4.350 -0.001 0.000 0.274 155 E C 0.661 177.202 176.600 -0.099 0.000 0.949 155 E CA -0.162 56.186 56.400 -0.087 0.000 0.775 155 E CB 1.741 31.416 29.700 -0.042 0.000 1.097 155 E HN 0.776 nan 8.360 nan 0.000 0.404 156 L N 1.491 122.655 121.223 -0.098 0.000 2.023 156 L HA -0.077 4.262 4.340 -0.001 0.000 0.205 156 L C 1.380 178.212 176.870 -0.062 0.000 1.073 156 L CA 1.168 55.948 54.840 -0.100 0.000 0.745 156 L CB -0.147 41.848 42.059 -0.107 0.000 0.900 156 L HN 0.406 nan 8.230 nan 0.000 0.435 157 T N -2.048 112.485 114.554 -0.035 0.000 2.907 157 T HA 0.259 4.608 4.350 -0.001 0.000 0.284 157 T C 0.108 174.801 174.700 -0.012 0.000 1.004 157 T CA -0.848 61.242 62.100 -0.018 0.000 1.063 157 T CB 1.850 70.720 68.868 0.003 0.000 0.992 157 T HN 0.068 nan 8.240 nan 0.000 0.483 158 R N 1.388 121.882 120.500 -0.011 0.000 2.585 158 R HA 0.360 4.699 4.340 -0.001 0.000 0.275 158 R C -0.143 176.159 176.300 0.003 0.000 1.018 158 R CA -0.091 56.005 56.100 -0.007 0.000 1.072 158 R CB -0.017 30.278 30.300 -0.008 0.000 0.953 158 R HN 0.717 nan 8.270 nan 0.000 0.419 159 V N -0.668 119.248 119.914 0.004 0.000 3.156 159 V HA 1.019 5.138 4.120 -0.001 0.000 0.311 159 V C -0.416 175.684 176.094 0.009 0.000 1.208 159 V CA 0.046 62.352 62.300 0.011 0.000 1.063 159 V CB 1.394 33.226 31.823 0.014 0.000 1.098 159 V HN 1.126 nan 8.190 nan 0.000 0.452 168 S N -0.138 115.538 115.700 -0.040 0.000 3.255 168 S HA -0.058 4.411 4.470 -0.001 0.000 0.358 168 S C 0.018 174.609 174.600 -0.016 0.000 0.915 168 S CA 1.193 59.377 58.200 -0.028 0.000 1.335 168 S CB -1.365 61.807 63.200 -0.047 0.000 0.938 168 S HN 1.640 nan 8.310 nan 0.000 0.550 169 S N 1.756 117.456 115.700 -0.001 0.000 2.578 169 S HA 0.853 5.323 4.470 -0.001 0.000 0.301 169 S C -0.610 173.986 174.600 -0.007 0.000 1.091 169 S CA -0.446 57.750 58.200 -0.006 0.000 1.032 169 S CB 1.765 64.965 63.200 -0.000 0.000 1.064 169 S HN 0.620 nan 8.310 nan 0.000 0.508 170 V N 2.442 122.340 119.914 -0.026 0.000 2.668 170 V HA 0.811 4.930 4.120 -0.001 0.000 0.304 170 V C 0.231 176.292 176.094 -0.055 0.000 1.071 170 V CA -0.318 61.956 62.300 -0.043 0.000 0.894 170 V CB 1.629 33.416 31.823 -0.060 0.000 1.008 170 V HN 1.047 nan 8.190 nan 0.000 0.425 171 G N 4.157 112.918 108.800 -0.065 0.000 2.706 171 G HA2 0.802 4.761 3.960 -0.001 0.000 0.297 171 G HA3 0.802 4.761 3.960 -0.001 0.000 0.297 171 G C -1.499 173.351 174.900 -0.083 0.000 1.403 171 G CA -0.820 44.238 45.100 -0.070 0.000 0.954 171 G HN 0.571 nan 8.290 nan 0.000 0.500 172 R N -0.263 120.196 120.500 -0.068 0.000 2.771 172 R HA 0.794 5.133 4.340 -0.001 0.000 0.274 172 R C -1.100 175.181 176.300 -0.031 0.000 0.987 172 R CA -1.005 55.073 56.100 -0.037 0.000 0.908 172 R CB 2.673 32.974 30.300 0.002 0.000 1.213 172 R HN 0.779 nan 8.270 nan 0.000 0.468 173 A N 2.504 125.299 122.820 -0.042 0.000 2.353 173 A HA 0.658 4.977 4.320 -0.001 0.000 0.299 173 A C -1.371 176.226 177.584 0.021 0.000 1.089 173 A CA -0.622 51.396 52.037 -0.032 0.000 0.736 173 A CB 0.861 19.803 19.000 -0.097 0.000 1.195 173 A HN 0.388 nan 8.150 nan 0.000 0.447 174 L N 2.092 123.361 121.223 0.076 0.000 2.362 174 L HA 0.559 4.898 4.340 -0.001 0.000 0.271 174 L C -0.178 176.791 176.870 0.164 0.000 1.002 174 L CA -0.373 54.526 54.840 0.099 0.000 0.818 174 L CB 1.336 43.407 42.059 0.021 0.000 1.298 174 L HN 0.693 nan 8.230 nan 0.000 0.420 175 F N 1.045 121.014 119.950 0.032 0.000 2.563 175 F HA -0.005 4.522 4.527 -0.001 0.000 0.363 175 F C 1.070 176.861 175.800 -0.016 0.000 1.123 175 F CA 0.235 58.150 58.000 -0.142 0.000 1.307 175 F CB 0.483 39.202 39.000 -0.470 0.000 1.115 175 F HN 0.532 nan 8.300 nan 0.000 0.592 176 Y N 3.972 123.756 120.300 -0.861 0.000 2.314 176 Y HA 0.198 4.748 4.550 -0.001 0.000 0.293 176 Y C 1.049 176.721 175.900 -0.380 0.000 1.129 176 Y CA 0.964 58.743 58.100 -0.536 0.000 1.201 176 Y CB -0.336 37.795 38.460 -0.548 0.000 0.999 176 Y HN 0.567 nan 8.280 nan 0.000 0.541 177 A N 1.186 123.836 122.820 -0.284 0.000 2.331 177 A HA 0.428 4.747 4.320 -0.001 0.000 0.283 177 A C -2.475 175.221 177.584 0.186 0.000 1.142 177 A CA -1.559 50.508 52.037 0.050 0.000 0.812 177 A CB -0.209 18.936 19.000 0.242 0.000 1.074 177 A HN 0.139 nan 8.150 nan 0.000 0.497 178 P HA 0.280 nan 4.420 nan 0.000 0.269 178 P C -0.806 176.773 177.300 0.466 0.000 1.215 178 P CA -0.022 63.219 63.100 0.235 0.000 0.780 178 P CB 0.712 32.483 31.700 0.118 0.000 0.898 179 V N 2.147 122.327 119.914 0.444 0.000 2.555 179 V HA 0.200 4.319 4.120 -0.001 0.000 0.302 179 V C 0.010 176.180 176.094 0.127 0.000 1.038 179 V CA -0.504 62.010 62.300 0.357 0.000 0.887 179 V CB 1.319 33.306 31.823 0.273 0.000 0.991 179 V HN 0.567 nan 8.190 nan 0.000 0.434 180 H N 4.247 123.060 119.070 -0.429 0.000 3.008 180 H HA 0.211 4.766 4.556 -0.001 0.000 0.268 180 H C 0.809 175.873 175.328 -0.441 0.000 1.323 180 H CA -0.827 54.578 56.048 -1.071 0.000 1.401 180 H CB 0.792 29.792 29.762 -1.270 0.000 1.556 180 H HN 0.690 nan 8.280 nan 0.000 0.502 181 I N 3.598 124.082 120.570 -0.144 0.000 2.928 181 I HA 0.031 4.201 4.170 -0.001 0.000 0.266 181 I C 0.236 176.440 176.117 0.145 0.000 1.234 181 I CA -0.046 61.300 61.300 0.077 0.000 1.483 181 I CB -0.484 37.644 38.000 0.213 0.000 1.097 181 I HN 0.406 nan 8.210 nan 0.000 0.455 182 W N 1.845 123.076 121.300 -0.115 0.000 3.146 182 W HA 0.682 5.341 4.660 -0.001 0.000 0.319 182 W C -1.472 174.893 176.519 -0.257 0.000 1.258 182 W CA -0.929 56.339 57.345 -0.129 0.000 1.189 182 W CB 0.669 30.137 29.460 0.013 0.000 1.412 182 W HN 0.200 nan 8.180 nan 0.000 0.567 183 E N -0.206 120.023 120.200 0.049 0.000 2.343 183 E HA 0.366 4.715 4.350 -0.001 0.000 0.278 183 E C 0.417 177.202 176.600 0.310 0.000 0.910 183 E CA -0.459 55.912 56.400 -0.049 0.000 0.757 183 E CB 2.137 31.651 29.700 -0.310 0.000 1.218 183 E HN 0.344 nan 8.360 nan 0.000 0.435 184 S N 1.915 117.857 115.700 0.404 0.000 2.462 184 S HA -0.232 4.237 4.470 -0.001 0.000 0.243 184 S C 1.385 176.080 174.600 0.159 0.000 1.003 184 S CA 1.595 59.984 58.200 0.316 0.000 0.970 184 S CB -0.629 62.740 63.200 0.281 0.000 0.762 184 S HN 0.552 nan 8.310 nan 0.000 0.510 185 S N 0.909 116.678 115.700 0.114 0.000 2.524 185 S HA 0.618 5.087 4.470 -0.001 0.000 0.215 185 S C 0.728 175.354 174.600 0.042 0.000 0.986 185 S CA -0.065 58.175 58.200 0.067 0.000 0.911 185 S CB -0.164 63.070 63.200 0.057 0.000 0.805 185 S HN 0.729 nan 8.310 nan 0.000 0.501 186 A N 1.699 124.544 122.820 0.042 0.000 2.425 186 A HA 0.551 4.870 4.320 -0.001 0.000 0.249 186 A C 1.164 178.761 177.584 0.021 0.000 1.084 186 A CA -0.239 51.811 52.037 0.020 0.000 0.781 186 A CB 0.496 19.506 19.000 0.016 0.000 1.019 186 A HN 0.528 nan 8.150 nan 0.000 0.490 187 V N 2.779 122.695 119.914 0.003 0.000 3.052 187 V HA 0.278 4.397 4.120 -0.001 0.000 0.254 187 V C 0.525 176.611 176.094 -0.014 0.000 1.100 187 V CA 1.787 64.082 62.300 -0.008 0.000 1.112 187 V CB -0.079 31.732 31.823 -0.019 0.000 0.738 187 V HN 1.406 nan 8.190 nan 0.000 0.469 188 V N 0.215 120.122 119.914 -0.011 0.000 2.789 188 V HA 0.868 4.987 4.120 -0.001 0.000 0.300 188 V C -0.700 175.393 176.094 -0.002 0.000 1.184 188 V CA 0.055 62.343 62.300 -0.020 0.000 0.930 188 V CB 1.199 32.996 31.823 -0.044 0.000 1.041 188 V HN 0.658 nan 8.190 nan 0.000 0.430 189 A N 4.948 127.782 122.820 0.023 0.000 2.355 189 A HA 1.069 5.388 4.320 -0.001 0.000 0.324 189 A C -0.121 177.507 177.584 0.074 0.000 1.117 189 A CA 0.051 52.134 52.037 0.077 0.000 0.785 189 A CB 1.949 21.047 19.000 0.164 0.000 1.254 189 A HN 2.277 nan 8.150 nan 0.000 0.453 190 S N 0.010 115.773 115.700 0.104 0.000 2.567 190 S HA 0.832 5.301 4.470 -0.001 0.000 0.270 190 S C -0.833 173.854 174.600 0.145 0.000 1.152 190 S CA -0.617 57.611 58.200 0.048 0.000 0.835 190 S CB 0.865 64.012 63.200 -0.089 0.000 1.115 190 S HN 1.897 nan 8.310 nan 0.000 0.459 191 F N -1.008 118.994 119.950 0.087 0.000 2.715 191 F HA 0.941 5.468 4.527 -0.001 0.000 0.318 191 F C -0.936 174.827 175.800 -0.060 0.000 1.141 191 F CA -0.767 57.198 58.000 -0.059 0.000 0.950 191 F CB 1.352 40.394 39.000 0.070 0.000 1.374 191 F HN 0.991 nan 8.300 nan 0.000 0.477 192 E N 1.102 121.394 120.200 0.153 0.000 2.381 192 E HA 0.672 5.021 4.350 -0.001 0.000 0.286 192 E C -2.249 174.389 176.600 0.063 0.000 0.960 192 E CA -0.876 55.572 56.400 0.079 0.000 0.793 192 E CB 2.119 31.784 29.700 -0.059 0.000 1.225 192 E HN 1.321 nan 8.360 nan 0.000 0.420 193 A N 2.387 125.285 122.820 0.131 0.000 2.515 193 A HA 0.841 5.160 4.320 -0.001 0.000 0.298 193 A C -1.078 176.600 177.584 0.157 0.000 1.059 193 A CA -0.509 51.615 52.037 0.144 0.000 0.698 193 A CB 2.367 21.331 19.000 -0.060 0.000 1.289 193 A HN 0.437 nan 8.150 nan 0.000 0.404 194 T N 1.379 116.098 114.554 0.276 0.000 2.933 194 T HA 0.733 5.082 4.350 -0.001 0.000 0.305 194 T C -1.184 173.752 174.700 0.393 0.000 1.092 194 T CA -0.197 62.004 62.100 0.168 0.000 1.008 194 T CB 0.986 69.945 68.868 0.151 0.000 1.102 194 T HN 1.235 nan 8.240 nan 0.000 0.469 195 F N -0.778 119.246 119.950 0.125 0.000 2.654 195 F HA 0.791 5.317 4.527 -0.001 0.000 0.308 195 F C -0.522 175.368 175.800 0.150 0.000 1.108 195 F CA -1.131 56.999 58.000 0.216 0.000 0.957 195 F CB 1.043 40.135 39.000 0.153 0.000 1.309 195 F HN 0.547 nan 8.300 nan 0.000 0.446 196 T N 0.645 115.377 114.554 0.298 0.000 2.829 196 T HA 0.835 5.185 4.350 -0.001 0.000 0.280 196 T C -1.071 173.781 174.700 0.254 0.000 0.999 196 T CA -0.574 61.576 62.100 0.083 0.000 0.983 196 T CB 1.684 70.564 68.868 0.020 0.000 0.968 196 T HN 1.006 nan 8.240 nan 0.000 0.446 197 F N 0.611 120.629 119.950 0.113 0.000 2.613 197 F HA 0.804 5.330 4.527 -0.001 0.000 0.314 197 F C -1.753 174.137 175.800 0.149 0.000 1.075 197 F CA -1.920 56.180 58.000 0.166 0.000 0.945 197 F CB 1.708 40.845 39.000 0.229 0.000 1.310 197 F HN 0.659 nan 8.300 nan 0.000 0.467 198 L N 3.959 125.326 121.223 0.240 0.000 2.415 198 L HA 0.559 4.899 4.340 -0.001 0.000 0.268 198 L C -1.439 175.600 176.870 0.281 0.000 0.984 198 L CA -0.576 54.377 54.840 0.189 0.000 0.853 198 L CB 1.342 43.471 42.059 0.115 0.000 1.215 198 L HN 0.706 nan 8.230 nan 0.000 0.419 199 I N 4.952 125.734 120.570 0.354 0.000 2.315 199 I HA 0.339 4.508 4.170 -0.001 0.000 0.291 199 I C -0.172 176.040 176.117 0.159 0.000 1.006 199 I CA -0.346 61.119 61.300 0.274 0.000 1.265 199 I CB 1.535 39.728 38.000 0.323 0.000 1.387 199 I HN 0.461 nan 8.210 nan 0.000 0.475 200 K N 4.786 125.251 120.400 0.109 0.000 2.426 200 K HA 0.594 4.913 4.320 -0.001 0.000 0.254 200 K C -1.275 175.350 176.600 0.041 0.000 0.936 200 K CA -0.315 56.008 56.287 0.061 0.000 0.801 200 K CB 1.904 34.438 32.500 0.056 0.000 1.139 200 K HN 0.592 nan 8.250 nan 0.000 0.424 201 S N 3.682 119.389 115.700 0.011 0.000 2.536 201 S HA 0.473 4.943 4.470 -0.001 0.000 0.271 201 S C -2.201 172.383 174.600 -0.028 0.000 1.134 201 S CA -1.462 56.739 58.200 0.002 0.000 0.897 201 S CB 1.503 64.698 63.200 -0.008 0.000 1.094 201 S HN 0.566 nan 8.310 nan 0.000 0.473 202 P HA 0.058 nan 4.420 nan 0.000 0.218 202 P C -0.464 176.794 177.300 -0.071 0.000 1.152 202 P CA 0.661 63.742 63.100 -0.033 0.000 0.826 202 P CB -0.296 31.399 31.700 -0.008 0.000 0.790 203 D N 0.375 120.714 120.400 -0.102 0.000 2.350 203 D HA 0.061 4.701 4.640 -0.001 0.000 0.249 203 D C 0.628 176.819 176.300 -0.183 0.000 1.119 203 D CA -0.206 53.690 54.000 -0.174 0.000 0.886 203 D CB 1.185 41.776 40.800 -0.348 0.000 1.195 203 D HN -0.037 nan 8.370 nan 0.000 0.437 204 S N 0.454 116.032 115.700 -0.203 0.000 2.561 204 S HA -0.069 4.400 4.470 -0.001 0.000 0.225 204 S C 0.116 174.429 174.600 -0.479 0.000 0.977 204 S CA 0.264 58.279 58.200 -0.308 0.000 0.926 204 S CB -0.232 62.773 63.200 -0.326 0.000 0.769 204 S HN 0.450 nan 8.310 nan 0.000 0.533 205 H N 0.958 119.927 119.070 -0.168 0.000 2.423 205 H HA 0.334 4.889 4.556 -0.001 0.000 0.237 205 H C -2.860 172.351 175.328 -0.197 0.000 1.391 205 H CA -1.638 54.319 56.048 -0.152 0.000 1.453 205 H CB 0.544 30.233 29.762 -0.122 0.000 1.484 205 H HN 0.165 nan 8.280 nan 0.000 0.505 206 P HA 0.299 nan 4.420 nan 0.000 0.288 206 P C -0.592 176.712 177.300 0.006 0.000 1.267 206 P CA -0.703 62.375 63.100 -0.036 0.000 0.815 206 P CB 1.453 33.145 31.700 -0.013 0.000 0.989 207 A N 2.012 124.901 122.820 0.115 0.000 2.309 207 A HA 0.589 4.908 4.320 -0.001 0.000 0.290 207 A C -0.303 176.958 177.584 -0.538 0.000 1.206 207 A CA 0.189 52.104 52.037 -0.204 0.000 0.850 207 A CB -0.384 18.630 19.000 0.023 0.000 1.118 207 A HN 0.563 nan 8.150 nan 0.000 0.523 208 D N 0.256 120.147 120.400 -0.848 0.000 2.622 208 D HA 0.651 5.291 4.640 -0.001 0.000 0.255 208 D C -0.533 175.580 176.300 -0.313 0.000 1.246 208 D CA 0.517 54.195 54.000 -0.538 0.000 0.795 208 D CB 1.816 42.541 40.800 -0.126 0.000 1.369 208 D HN 0.813 nan 8.370 nan 0.000 0.425 209 G N 0.789 109.636 108.800 0.077 0.000 2.753 209 G HA2 0.627 4.586 3.960 -0.001 0.000 0.295 209 G HA3 0.627 4.586 3.960 -0.001 0.000 0.295 209 G C -1.298 173.654 174.900 0.087 0.000 1.437 209 G CA -0.456 44.762 45.100 0.196 0.000 1.094 209 G HN 0.452 nan 8.290 nan 0.000 0.540 210 I N 0.765 121.342 120.570 0.012 0.000 2.730 210 I HA 0.791 4.960 4.170 -0.001 0.000 0.298 210 I C -0.043 176.031 176.117 -0.072 0.000 1.089 210 I CA -1.106 60.154 61.300 -0.067 0.000 1.041 210 I CB 2.481 40.396 38.000 -0.141 0.000 1.235 210 I HN 0.713 nan 8.210 nan 0.000 0.423 211 A N 4.280 127.046 122.820 -0.090 0.000 2.547 211 A HA 0.664 4.983 4.320 -0.001 0.000 0.297 211 A C -1.516 176.048 177.584 -0.033 0.000 1.056 211 A CA -0.421 51.607 52.037 -0.015 0.000 0.688 211 A CB 1.464 20.469 19.000 0.009 0.000 1.282 211 A HN 0.577 nan 8.150 nan 0.000 0.400 212 F N 3.060 122.955 119.950 -0.092 0.000 2.385 212 F HA 0.802 5.328 4.527 -0.001 0.000 0.336 212 F C -0.702 175.144 175.800 0.077 0.000 1.100 212 F CA -1.191 56.706 58.000 -0.172 0.000 1.116 212 F CB 0.697 39.705 39.000 0.013 0.000 1.166 212 F HN 0.657 nan 8.300 nan 0.000 0.511 213 F N 4.370 123.699 119.950 -1.036 0.000 2.685 213 F HA 0.796 5.322 4.527 -0.001 0.000 0.315 213 F C -2.036 173.253 175.800 -0.852 0.000 1.126 213 F CA -1.762 55.771 58.000 -0.778 0.000 0.950 213 F CB 1.188 39.933 39.000 -0.425 0.000 1.360 213 F HN 0.316 nan 8.300 nan 0.000 0.469 214 I N 2.337 122.701 120.570 -0.344 0.000 2.499 214 I HA 0.617 4.787 4.170 -0.001 0.000 0.288 214 I C -0.707 175.423 176.117 0.020 0.000 1.048 214 I CA -0.530 60.596 61.300 -0.289 0.000 1.062 214 I CB 2.096 39.964 38.000 -0.219 0.000 1.238 214 I HN 0.927 nan 8.210 nan 0.000 0.426 215 S N 4.150 119.877 115.700 0.046 0.000 2.794 215 S HA 0.519 4.988 4.470 -0.001 0.000 0.299 215 S C -0.976 173.665 174.600 0.067 0.000 1.179 215 S CA -1.088 57.175 58.200 0.105 0.000 0.838 215 S CB 1.536 64.857 63.200 0.202 0.000 1.206 215 S HN 0.632 nan 8.310 nan 0.000 0.523 216 N N 1.058 119.795 118.700 0.063 0.000 2.479 216 N HA 0.092 4.831 4.740 -0.001 0.000 0.257 216 N C 1.688 177.220 175.510 0.036 0.000 1.232 216 N CA -0.142 52.942 53.050 0.055 0.000 0.920 216 N CB 0.259 38.773 38.487 0.045 0.000 1.105 216 N HN 0.918 nan 8.380 nan 0.000 0.444 217 I N -1.966 118.621 120.570 0.029 0.000 2.530 217 I HA -0.231 3.938 4.170 -0.001 0.000 0.257 217 I C 0.341 176.438 176.117 -0.033 0.000 1.179 217 I CA 1.608 62.906 61.300 -0.004 0.000 1.440 217 I CB -0.401 37.587 38.000 -0.020 0.000 1.087 217 I HN 0.416 nan 8.210 nan 0.000 0.440 218 D N 1.027 121.412 120.400 -0.025 0.000 2.368 218 D HA 0.064 4.703 4.640 -0.001 0.000 0.218 218 D C 0.872 177.155 176.300 -0.028 0.000 1.112 218 D CA -0.158 53.819 54.000 -0.039 0.000 0.834 218 D CB -0.154 40.621 40.800 -0.042 0.000 0.953 218 D HN 0.271 nan 8.370 nan 0.000 0.505 219 S N 0.579 116.273 115.700 -0.010 0.000 2.558 219 S HA 0.279 4.749 4.470 -0.001 0.000 0.288 219 S C 0.147 174.729 174.600 -0.031 0.000 1.318 219 S CA -0.130 58.060 58.200 -0.016 0.000 1.056 219 S CB 0.194 63.408 63.200 0.023 0.000 0.853 219 S HN 0.423 nan 8.310 nan 0.000 0.505 220 S N 3.920 119.582 115.700 -0.063 0.000 2.579 220 S HA 0.516 4.986 4.470 -0.001 0.000 0.272 220 S C -0.508 174.026 174.600 -0.109 0.000 1.141 220 S CA -1.082 57.076 58.200 -0.071 0.000 0.843 220 S CB 0.494 63.660 63.200 -0.057 0.000 1.122 220 S HN 0.724 nan 8.310 nan 0.000 0.468 221 I N 3.076 123.578 120.570 -0.114 0.000 2.845 221 I HA 0.097 4.266 4.170 -0.001 0.000 0.290 221 I C -1.795 174.252 176.117 -0.117 0.000 1.202 221 I CA -0.784 60.432 61.300 -0.139 0.000 1.406 221 I CB -0.275 37.655 38.000 -0.116 0.000 1.383 221 I HN 0.461 nan 8.210 nan 0.000 0.549 222 P HA 0.105 nan 4.420 nan 0.000 0.275 222 P C -0.532 176.722 177.300 -0.076 0.000 1.227 222 P CA -0.425 62.618 63.100 -0.095 0.000 0.781 222 P CB 0.751 32.392 31.700 -0.097 0.000 0.906 223 S N 1.430 117.096 115.700 -0.056 0.000 2.575 223 S HA 0.254 4.723 4.470 -0.001 0.000 0.295 223 S C 1.522 176.095 174.600 -0.045 0.000 1.267 223 S CA 0.943 59.115 58.200 -0.047 0.000 1.074 223 S CB -0.826 62.352 63.200 -0.036 0.000 0.829 223 S HN 0.943 nan 8.310 nan 0.000 0.497 224 G N 2.619 111.391 108.800 -0.047 0.000 2.225 224 G HA2 -0.306 3.654 3.960 -0.001 0.000 0.267 224 G HA3 -0.306 3.654 3.960 -0.001 0.000 0.267 224 G C 0.462 175.330 174.900 -0.054 0.000 1.024 224 G CA 0.309 45.381 45.100 -0.047 0.000 0.784 224 G HN 1.187 nan 8.290 nan 0.000 0.507 225 S N -0.336 115.325 115.700 -0.066 0.000 2.677 225 S HA 0.427 4.897 4.470 -0.001 0.000 0.246 225 S C 1.172 175.718 174.600 -0.091 0.000 1.005 225 S CA 0.688 58.843 58.200 -0.075 0.000 1.062 225 S CB -0.087 63.051 63.200 -0.104 0.000 0.778 225 S HN 1.401 nan 8.310 nan 0.000 0.461 226 T N -1.589 112.915 114.554 -0.084 0.000 2.667 226 T HA 0.562 4.911 4.350 -0.001 0.000 0.305 226 T C 1.470 176.087 174.700 -0.138 0.000 1.022 226 T CA 0.033 62.081 62.100 -0.086 0.000 0.995 226 T CB -0.273 68.556 68.868 -0.065 0.000 1.026 226 T HN 1.104 nan 8.240 nan 0.000 0.527 227 G N 1.906 110.630 108.800 -0.127 0.000 2.672 227 G HA2 -0.438 3.521 3.960 -0.001 0.000 0.324 227 G HA3 -0.438 3.521 3.960 -0.001 0.000 0.324 227 G C 0.903 175.342 174.900 -0.769 0.000 1.286 227 G CA 1.177 46.102 45.100 -0.291 0.000 1.004 227 G HN 1.285 nan 8.290 nan 0.000 0.548 228 R N 0.725 120.596 120.500 -1.049 0.000 2.377 228 R HA 0.203 4.543 4.340 -0.001 0.000 0.207 228 R C 2.080 178.189 176.300 -0.318 0.000 1.075 228 R CA 1.488 57.034 56.100 -0.923 0.000 1.035 228 R CB -0.367 29.616 30.300 -0.528 0.000 0.857 228 R HN 0.466 nan 8.270 nan 0.000 0.475 229 L N 1.128 122.227 121.223 -0.205 0.000 2.592 229 L HA 0.202 4.542 4.340 -0.001 0.000 0.227 229 L C 0.444 177.304 176.870 -0.016 0.000 1.127 229 L CA -0.110 54.721 54.840 -0.014 0.000 0.884 229 L CB -0.163 41.892 42.059 -0.007 0.000 1.065 229 L HN 0.210 nan 8.230 nan 0.000 0.457 230 L N 0.630 121.804 121.223 -0.081 0.000 3.970 230 L HA -0.324 4.015 4.340 -0.001 0.000 0.425 230 L C 1.289 178.055 176.870 -0.173 0.000 1.162 230 L CA 0.460 55.253 54.840 -0.078 0.000 0.968 230 L CB -2.435 39.601 42.059 -0.039 0.000 1.896 230 L HN 0.568 nan 8.230 nan 0.000 1.006 231 G N -1.358 107.336 108.800 -0.175 0.000 2.175 231 G HA2 -0.343 3.616 3.960 -0.001 0.000 0.265 231 G HA3 -0.343 3.616 3.960 -0.001 0.000 0.265 231 G C 0.733 175.405 174.900 -0.380 0.000 0.979 231 G CA 0.735 45.697 45.100 -0.230 0.000 0.663 231 G HN 0.459 nan 8.290 nan 0.000 0.533 232 L N -2.175 118.758 121.223 -0.484 0.000 2.445 232 L HA 0.462 4.801 4.340 -0.001 0.000 0.207 232 L C 0.847 177.196 176.870 -0.868 0.000 1.053 232 L CA 0.183 54.511 54.840 -0.854 0.000 0.841 232 L CB 0.100 41.389 42.059 -1.283 0.000 1.074 232 L HN 0.117 nan 8.230 nan 0.000 0.479 233 F N 0.256 120.111 119.950 -0.158 0.000 2.492 233 F HA 0.371 4.897 4.527 -0.001 0.000 0.327 233 F C -1.570 174.168 175.800 -0.103 0.000 1.079 233 F CA -2.347 55.583 58.000 -0.117 0.000 0.967 233 F CB 0.345 39.286 39.000 -0.098 0.000 1.169 233 F HN -0.250 nan 8.300 nan 0.000 0.472 234 P HA 0.031 nan 4.420 nan 0.000 0.235 234 P C -0.812 176.501 177.300 0.023 0.000 1.177 234 P CA 0.915 64.031 63.100 0.028 0.000 0.785 234 P CB 0.261 31.969 31.700 0.013 0.000 0.885 235 D N -2.259 118.166 120.400 0.041 0.000 2.639 235 D HA 0.359 4.998 4.640 -0.001 0.000 0.271 235 D C -0.590 175.689 176.300 -0.035 0.000 1.254 235 D CA -1.034 52.964 54.000 -0.004 0.000 0.810 235 D CB 0.022 40.813 40.800 -0.015 0.000 1.351 235 D HN -0.171 nan 8.370 nan 0.000 0.427 236 A N 0.335 123.118 122.820 -0.062 0.000 2.412 236 A HA 0.193 4.513 4.320 -0.001 0.000 0.253 236 A C 0.128 177.642 177.584 -0.117 0.000 1.334 236 A CA -0.390 51.587 52.037 -0.101 0.000 0.929 236 A CB -1.368 17.583 19.000 -0.082 0.000 0.983 236 A HN 0.452 nan 8.150 nan 0.000 0.508 237 N N 0.000 118.635 118.700 -0.109 0.000 1.763 237 N HA 0.000 4.739 4.740 -0.001 0.000 0.220 237 N CA 0.000 52.991 53.050 -0.098 0.000 0.885 237 N CB 0.000 38.450 38.487 -0.062 0.000 1.341 237 N HN 0.000 nan 8.380 nan 0.000 0.667