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 1wzx_1_D DATA FIRST_RESID 8 DATA SEQUENCE LLDVQIFKDS PVVGWSGSGM GELETIGDTL PVDTTVTYNG LPTLRLNVQT DATA SEQUENCE TVQSGWWISL LTLRGWNTHD LSQYVENGYL EFDIKGKEGG EDFVIGFRDK DATA SEQUENCE VYERVYGLEI DVTTVISNYV TVTTDWQHVK IPLRDLMKIN NGFDPSSVTC DATA SEQUENCE LVFSKRYADP FTVWFSDIKI TSE 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 8 L HA 0.000 nan 4.340 nan 0.000 0.249 8 L C 0.000 176.863 176.870 -0.012 0.000 1.165 8 L CA 0.000 54.813 54.840 -0.045 0.000 0.813 8 L CB 0.000 41.980 42.059 -0.132 0.000 0.961 9 L N 2.546 123.799 121.223 0.051 0.000 2.380 9 L HA 0.510 4.850 4.340 0.000 0.000 0.273 9 L C 0.280 177.287 176.870 0.228 0.000 1.138 9 L CA -0.076 54.842 54.840 0.129 0.000 0.832 9 L CB -0.220 41.921 42.059 0.136 0.000 1.124 9 L HN 0.432 nan 8.230 nan 0.000 0.454 10 D N 1.110 121.615 120.400 0.175 0.000 2.368 10 D HA 0.401 5.041 4.640 0.000 0.000 0.240 10 D C -0.384 176.016 176.300 0.167 0.000 1.169 10 D CA 0.058 54.171 54.000 0.189 0.000 0.906 10 D CB 1.233 42.109 40.800 0.128 0.000 1.187 10 D HN 0.389 nan 8.370 nan 0.000 0.435 11 V N 0.112 120.103 119.914 0.129 0.000 2.443 11 V HA 0.316 4.436 4.120 0.000 0.000 0.293 11 V C -0.286 175.841 176.094 0.055 0.000 1.021 11 V CA -1.129 61.212 62.300 0.068 0.000 0.848 11 V CB 1.382 33.205 31.823 0.000 0.000 0.998 11 V HN 0.206 nan 8.190 nan 0.000 0.424 12 Q N 3.002 122.828 119.800 0.042 0.000 2.281 12 Q HA 0.444 4.784 4.340 0.000 0.000 0.267 12 Q C 0.437 176.447 176.000 0.018 0.000 1.053 12 Q CA 0.247 56.063 55.803 0.023 0.000 0.905 12 Q CB 0.980 29.715 28.738 -0.005 0.000 1.195 12 Q HN 0.798 nan 8.270 nan 0.000 0.398 13 I N 3.258 123.841 120.570 0.021 0.000 2.296 13 I HA 0.060 4.231 4.170 0.000 0.000 0.242 13 I C 0.520 176.690 176.117 0.089 0.000 1.087 13 I CA 0.520 61.818 61.300 -0.003 0.000 1.393 13 I CB 0.114 38.072 38.000 -0.070 0.000 1.093 13 I HN 0.531 nan 8.210 nan 0.000 0.421 14 F N 0.402 120.314 119.950 -0.063 0.000 2.619 14 F HA 0.387 4.914 4.527 0.000 0.000 0.308 14 F C 0.063 175.871 175.800 0.013 0.000 1.097 14 F CA -0.808 57.173 58.000 -0.031 0.000 0.953 14 F CB 1.590 40.566 39.000 -0.040 0.000 1.287 14 F HN -0.299 nan 8.300 nan 0.000 0.446 15 K N 0.987 120.793 120.400 -0.990 0.000 2.431 15 K HA 0.210 4.530 4.320 0.000 0.000 0.213 15 K C -0.435 175.408 176.600 -1.262 0.000 1.258 15 K CA 0.962 56.740 56.287 -0.849 0.000 0.845 15 K CB 0.500 32.803 32.500 -0.327 0.000 1.498 15 K HN 0.809 nan 8.250 nan 0.000 0.451 16 D N -0.578 119.393 120.400 -0.715 0.000 2.656 16 D HA 0.040 4.680 4.640 0.000 0.000 0.384 16 D C -0.924 175.498 176.300 0.203 0.000 1.347 16 D CA -0.178 53.756 54.000 -0.109 0.000 0.970 16 D CB 0.122 40.856 40.800 -0.109 0.000 1.549 16 D HN 0.108 nan 8.370 nan 0.000 0.401 17 S N -0.467 115.462 115.700 0.382 0.000 2.604 17 S HA 0.592 5.062 4.470 0.000 0.000 0.296 17 S C -3.214 171.525 174.600 0.233 0.000 1.097 17 S CA -1.003 57.338 58.200 0.236 0.000 0.883 17 S CB 1.692 64.964 63.200 0.120 0.000 1.081 17 S HN -0.067 nan 8.310 nan 0.000 0.448 18 P HA 0.426 nan 4.420 nan 0.000 0.272 18 P C -0.524 176.800 177.300 0.041 0.000 1.240 18 P CA -0.518 62.611 63.100 0.048 0.000 0.791 18 P CB 0.354 32.055 31.700 0.003 0.000 0.978 19 V N 0.929 120.831 119.914 -0.021 0.000 2.481 19 V HA 0.158 4.278 4.120 0.000 0.000 0.286 19 V C 0.553 176.628 176.094 -0.033 0.000 1.042 19 V CA -1.067 61.213 62.300 -0.033 0.000 0.928 19 V CB 1.037 32.802 31.823 -0.097 0.000 0.986 19 V HN 0.372 nan 8.190 nan 0.000 0.462 20 V N 3.116 123.022 119.914 -0.013 0.000 2.583 20 V HA 0.536 4.657 4.120 0.000 0.000 0.302 20 V C 0.993 177.066 176.094 -0.035 0.000 1.033 20 V CA 1.184 63.503 62.300 0.031 0.000 1.194 20 V CB -1.070 30.758 31.823 0.008 0.000 0.879 20 V HN 1.387 nan 8.190 nan 0.000 0.482 21 G N 3.446 112.346 108.800 0.166 0.000 2.512 21 G HA2 0.399 4.360 3.960 0.000 0.000 0.181 21 G HA3 0.399 4.360 3.960 0.000 0.000 0.181 21 G C -1.882 173.346 174.900 0.547 0.000 1.173 21 G CA -0.194 45.024 45.100 0.197 0.000 0.988 21 G HN 0.991 nan 8.290 nan 0.000 0.485 22 W N 0.177 121.593 121.300 0.194 0.000 3.571 22 W HA 0.605 5.265 4.660 0.000 0.000 0.294 22 W C -1.177 175.413 176.519 0.118 0.000 1.257 22 W CA 0.049 57.524 57.345 0.216 0.000 1.206 22 W CB 2.042 31.710 29.460 0.348 0.000 1.325 22 W HN 0.890 nan 8.180 nan 0.000 0.546 23 S N 2.831 118.345 115.700 -0.310 0.000 2.570 23 S HA 0.832 5.302 4.470 0.000 0.000 0.286 23 S C -0.580 173.558 174.600 -0.769 0.000 1.143 23 S CA -0.357 57.764 58.200 -0.131 0.000 0.921 23 S CB 1.326 64.445 63.200 -0.136 0.000 1.108 23 S HN 1.071 nan 8.310 nan 0.000 0.456 24 G N 1.066 109.808 108.800 -0.096 0.000 2.322 24 G HA2 0.706 4.666 3.960 0.000 0.000 0.295 24 G HA3 0.706 4.666 3.960 0.000 0.000 0.295 24 G C -1.470 173.662 174.900 0.386 0.000 1.369 24 G CA -0.050 45.043 45.100 -0.011 0.000 0.821 24 G HN 1.513 nan 8.290 nan 0.000 0.536 25 S N -1.590 114.116 115.700 0.010 0.000 2.567 25 S HA 0.729 5.199 4.470 0.000 0.000 0.270 25 S C 1.021 174.861 174.600 -1.267 0.000 1.152 25 S CA 0.350 58.144 58.200 -0.677 0.000 0.835 25 S CB 1.226 64.225 63.200 -0.336 0.000 1.115 25 S HN 2.078 nan 8.310 nan 0.000 0.459 26 G N 1.229 108.854 108.800 -1.957 0.000 2.981 26 G HA2 -0.083 3.877 3.960 0.000 0.000 0.199 26 G HA3 -0.083 3.877 3.960 0.000 0.000 0.199 26 G C 0.617 175.339 174.900 -0.296 0.000 1.434 26 G CA 0.900 45.411 45.100 -0.981 0.000 0.800 26 G HN 0.680 nan 8.290 nan 0.000 0.702 27 M N 1.453 120.924 119.600 -0.215 0.000 3.131 27 M HA 0.361 4.841 4.480 0.000 0.000 0.213 27 M C 1.287 177.503 176.300 -0.140 0.000 1.307 27 M CA 0.829 56.059 55.300 -0.116 0.000 1.263 27 M CB 0.297 32.861 32.600 -0.061 0.000 1.419 27 M HN 0.640 nan 8.290 nan 0.000 0.446 28 G N -0.316 108.375 108.800 -0.183 0.000 2.147 28 G HA2 -0.276 3.684 3.960 0.000 0.000 0.244 28 G HA3 -0.276 3.684 3.960 0.000 0.000 0.244 28 G C 0.585 175.372 174.900 -0.189 0.000 1.005 28 G CA 0.375 45.380 45.100 -0.159 0.000 0.713 28 G HN 0.525 nan 8.290 nan 0.000 0.515 29 E N -1.085 118.975 120.200 -0.233 0.000 2.204 29 E HA 0.161 4.511 4.350 0.000 0.000 0.194 29 E C 1.402 177.800 176.600 -0.336 0.000 0.989 29 E CA 0.692 56.937 56.400 -0.259 0.000 0.824 29 E CB 0.211 29.754 29.700 -0.262 0.000 0.756 29 E HN 0.673 nan 8.360 nan 0.000 0.477 30 L N 1.317 122.331 121.223 -0.348 0.000 2.292 30 L HA 0.158 4.498 4.340 0.000 0.000 0.284 30 L C -0.142 176.548 176.870 -0.301 0.000 1.065 30 L CA -0.335 54.259 54.840 -0.410 0.000 0.806 30 L CB 1.186 43.010 42.059 -0.393 0.000 1.175 30 L HN -0.109 nan 8.230 nan 0.000 0.431 31 E N 3.831 123.850 120.200 -0.303 0.000 2.104 31 E HA 0.137 4.487 4.350 0.000 0.000 0.278 31 E C -0.784 175.699 176.600 -0.196 0.000 1.127 31 E CA -0.154 56.114 56.400 -0.220 0.000 0.897 31 E CB 0.395 29.980 29.700 -0.192 0.000 1.043 31 E HN 0.757 nan 8.360 nan 0.000 0.410 32 T N 1.870 116.314 114.554 -0.183 0.000 2.950 32 T HA 0.599 4.949 4.350 0.000 0.000 0.288 32 T C -0.515 174.100 174.700 -0.142 0.000 1.035 32 T CA -0.880 61.107 62.100 -0.188 0.000 1.028 32 T CB 1.290 70.008 68.868 -0.250 0.000 1.109 32 T HN 0.271 nan 8.240 nan 0.000 0.514 33 I N 1.292 121.782 120.570 -0.133 0.000 2.512 33 I HA 0.609 4.779 4.170 0.000 0.000 0.287 33 I C 0.923 176.976 176.117 -0.108 0.000 1.069 33 I CA -0.128 61.115 61.300 -0.097 0.000 1.056 33 I CB 1.155 39.118 38.000 -0.062 0.000 1.229 33 I HN 1.154 nan 8.210 nan 0.000 0.429 34 G N 5.730 114.473 108.800 -0.095 0.000 2.416 34 G HA2 -0.277 3.683 3.960 0.000 0.000 0.301 34 G HA3 -0.277 3.683 3.960 0.000 0.000 0.301 34 G C 0.393 175.204 174.900 -0.149 0.000 0.985 34 G CA 0.632 45.681 45.100 -0.086 0.000 0.934 34 G HN 0.872 nan 8.290 nan 0.000 0.513 35 D N -2.256 117.995 120.400 -0.249 0.000 2.983 35 D HA -0.168 4.472 4.640 0.000 0.000 0.225 35 D C 0.621 176.691 176.300 -0.384 0.000 1.174 35 D CA 1.890 55.602 54.000 -0.480 0.000 0.831 35 D CB -1.720 38.704 40.800 -0.626 0.000 1.104 35 D HN 0.655 nan 8.370 nan 0.000 0.421 36 T N -0.722 113.707 114.554 -0.208 0.000 2.938 36 T HA 0.537 4.887 4.350 0.000 0.000 0.285 36 T C 0.013 174.618 174.700 -0.159 0.000 1.028 36 T CA -0.783 61.219 62.100 -0.164 0.000 1.005 36 T CB 1.544 70.357 68.868 -0.092 0.000 1.157 36 T HN -0.059 nan 8.240 nan 0.000 0.550 37 L N 3.971 125.110 121.223 -0.141 0.000 2.461 37 L HA 0.310 4.650 4.340 0.000 0.000 0.272 37 L C -1.798 175.010 176.870 -0.104 0.000 1.197 37 L CA -1.312 53.453 54.840 -0.125 0.000 0.836 37 L CB 0.039 42.029 42.059 -0.115 0.000 1.105 37 L HN 0.430 nan 8.230 nan 0.000 0.477 38 P HA 0.064 nan 4.420 nan 0.000 0.280 38 P C -0.822 176.479 177.300 0.002 0.000 1.244 38 P CA -0.221 62.858 63.100 -0.035 0.000 0.784 38 P CB 1.274 32.958 31.700 -0.027 0.000 0.913 39 V N 3.893 123.825 119.914 0.031 0.000 2.370 39 V HA 0.156 4.277 4.120 0.000 0.000 0.279 39 V C 0.097 176.272 176.094 0.135 0.000 1.029 39 V CA -0.342 62.004 62.300 0.076 0.000 0.870 39 V CB 0.808 32.679 31.823 0.080 0.000 0.984 39 V HN 0.537 nan 8.190 nan 0.000 0.451 40 D N 3.879 124.408 120.400 0.214 0.000 2.295 40 D HA 0.197 4.838 4.640 0.000 0.000 0.248 40 D C 0.673 177.083 176.300 0.182 0.000 1.154 40 D CA 0.349 54.485 54.000 0.226 0.000 0.857 40 D CB 2.163 43.173 40.800 0.350 0.000 1.117 40 D HN 0.657 nan 8.370 nan 0.000 0.468 41 T N 0.782 115.410 114.554 0.122 0.000 3.111 41 T HA -0.119 4.231 4.350 0.000 0.000 0.236 41 T C 1.836 176.575 174.700 0.064 0.000 0.984 41 T CA 1.453 63.609 62.100 0.094 0.000 1.195 41 T CB -0.464 68.448 68.868 0.074 0.000 0.929 41 T HN 0.462 nan 8.240 nan 0.000 0.431 42 T N 0.988 115.569 114.554 0.044 0.000 2.984 42 T HA -0.087 4.263 4.350 0.000 0.000 0.268 42 T C 0.301 174.991 174.700 -0.017 0.000 1.163 42 T CA 1.248 63.356 62.100 0.014 0.000 1.103 42 T CB -0.636 68.239 68.868 0.011 0.000 0.798 42 T HN 0.216 nan 8.240 nan 0.000 0.586 43 V N 1.540 121.448 119.914 -0.011 0.000 2.629 43 V HA 0.320 4.440 4.120 0.000 0.000 0.263 43 V C 0.323 176.454 176.094 0.061 0.000 0.959 43 V CA -0.673 61.595 62.300 -0.052 0.000 0.869 43 V CB 0.928 32.584 31.823 -0.280 0.000 1.060 43 V HN 0.465 nan 8.190 nan 0.000 0.474 44 T N 2.464 117.069 114.554 0.085 0.000 2.729 44 T HA 0.511 4.861 4.350 0.000 0.000 0.298 44 T C -1.099 173.712 174.700 0.185 0.000 1.013 44 T CA 0.097 62.268 62.100 0.119 0.000 0.957 44 T CB 0.918 69.827 68.868 0.067 0.000 1.130 44 T HN 0.720 nan 8.240 nan 0.000 0.526 45 Y N 1.483 121.722 120.300 -0.101 0.000 2.246 45 Y HA 0.320 4.870 4.550 0.000 0.000 0.315 45 Y C -0.509 175.235 175.900 -0.261 0.000 1.251 45 Y CA -1.069 56.854 58.100 -0.295 0.000 1.212 45 Y CB -0.346 37.637 38.460 -0.795 0.000 1.277 45 Y HN 0.883 nan 8.280 nan 0.000 0.398 46 N N 4.060 122.563 118.700 -0.329 0.000 3.022 46 N HA -0.088 4.652 4.740 0.000 0.000 0.246 46 N C 0.959 176.326 175.510 -0.239 0.000 1.119 46 N CA 1.906 54.693 53.050 -0.439 0.000 0.681 46 N CB -1.130 36.876 38.487 -0.801 0.000 1.037 46 N HN 1.721 nan 8.380 nan 0.000 0.561 47 G N -0.941 107.785 108.800 -0.123 0.000 3.781 47 G HA2 -0.379 3.581 3.960 0.000 0.000 0.224 47 G HA3 -0.379 3.581 3.960 0.000 0.000 0.224 47 G C 0.158 175.017 174.900 -0.069 0.000 1.335 47 G CA 0.746 45.800 45.100 -0.077 0.000 1.052 47 G HN 0.399 nan 8.290 nan 0.000 0.598 48 L N 3.636 124.787 121.223 -0.120 0.000 2.410 48 L HA 0.276 4.616 4.340 0.000 0.000 0.273 48 L C -1.020 175.845 176.870 -0.009 0.000 1.152 48 L CA -1.076 53.710 54.840 -0.089 0.000 0.855 48 L CB 0.191 42.151 42.059 -0.165 0.000 1.129 48 L HN 0.237 nan 8.230 nan 0.000 0.463 49 P HA 0.073 nan 4.420 nan 0.000 0.272 49 P C -0.461 177.049 177.300 0.351 0.000 1.248 49 P CA -0.090 63.118 63.100 0.180 0.000 0.799 49 P CB 0.387 32.190 31.700 0.172 0.000 0.997 50 T N -1.613 113.214 114.554 0.455 0.000 2.924 50 T HA 0.507 4.857 4.350 0.000 0.000 0.291 50 T C -0.404 174.597 174.700 0.502 0.000 1.045 50 T CA -0.898 61.581 62.100 0.632 0.000 1.015 50 T CB 1.059 70.325 68.868 0.663 0.000 1.103 50 T HN 0.172 nan 8.240 nan 0.000 0.496 51 L N 1.743 123.194 121.223 0.381 0.000 2.275 51 L HA 0.538 4.878 4.340 0.000 0.000 0.288 51 L C 0.310 177.382 176.870 0.337 0.000 1.046 51 L CA -0.683 54.184 54.840 0.045 0.000 0.805 51 L CB 0.872 42.633 42.059 -0.496 0.000 1.193 51 L HN 0.712 nan 8.230 nan 0.000 0.426 52 R N 4.431 125.038 120.500 0.180 0.000 2.202 52 R HA 0.424 4.764 4.340 0.000 0.000 0.334 52 R C -1.079 175.117 176.300 -0.173 0.000 1.036 52 R CA -0.606 55.443 56.100 -0.085 0.000 0.878 52 R CB 0.586 30.900 30.300 0.025 0.000 1.067 52 R HN 0.574 nan 8.270 nan 0.000 0.457 53 L N 5.141 126.175 121.223 -0.314 0.000 2.353 53 L HA 0.385 4.725 4.340 0.000 0.000 0.269 53 L C -1.184 175.432 176.870 -0.422 0.000 1.085 53 L CA -0.065 54.629 54.840 -0.244 0.000 0.938 53 L CB 0.178 42.174 42.059 -0.104 0.000 1.312 53 L HN 0.677 nan 8.230 nan 0.000 0.429 54 N N 2.274 120.700 118.700 -0.458 0.000 2.417 54 N HA 0.398 5.138 4.740 0.000 0.000 0.274 54 N C -1.134 173.986 175.510 -0.650 0.000 0.987 54 N CA -0.466 52.267 53.050 -0.528 0.000 0.912 54 N CB 1.942 40.213 38.487 -0.360 0.000 1.177 54 N HN 0.320 nan 8.380 nan 0.000 0.490 55 V N 5.005 124.383 119.914 -0.893 0.000 2.204 55 V HA 0.123 4.243 4.120 0.000 0.000 0.264 55 V C 0.844 176.613 176.094 -0.541 0.000 1.106 55 V CA -0.134 61.655 62.300 -0.852 0.000 0.947 55 V CB 0.030 31.103 31.823 -1.249 0.000 1.164 55 V HN 0.855 nan 8.190 nan 0.000 0.461 56 Q N 2.849 122.423 119.800 -0.378 0.000 2.001 56 Q HA -0.249 4.091 4.340 0.000 0.000 0.222 56 Q C 1.166 177.048 176.000 -0.196 0.000 1.063 56 Q CA 3.011 58.669 55.803 -0.241 0.000 0.911 56 Q CB -0.669 27.953 28.738 -0.194 0.000 1.041 56 Q HN 0.932 nan 8.270 nan 0.000 0.433 57 T N -3.676 110.767 114.554 -0.185 0.000 2.797 57 T HA 0.376 4.726 4.350 0.000 0.000 0.267 57 T C 0.012 174.635 174.700 -0.128 0.000 0.986 57 T CA -0.383 61.638 62.100 -0.132 0.000 0.999 57 T CB 1.326 70.140 68.868 -0.091 0.000 1.508 57 T HN 0.198 nan 8.240 nan 0.000 0.595 58 T N 1.604 116.114 114.554 -0.073 0.000 2.739 58 T HA 0.344 4.694 4.350 0.000 0.000 0.298 58 T C 0.228 174.914 174.700 -0.024 0.000 0.929 58 T CA -0.680 61.399 62.100 -0.035 0.000 1.014 58 T CB -0.672 68.192 68.868 -0.006 0.000 0.914 58 T HN 0.932 nan 8.240 nan 0.000 0.509 59 V N 5.092 125.002 119.914 -0.007 0.000 2.390 59 V HA 0.341 4.461 4.120 0.000 0.000 0.260 59 V C 0.830 176.957 176.094 0.055 0.000 1.043 59 V CA -0.000 62.311 62.300 0.018 0.000 1.047 59 V CB 0.642 32.502 31.823 0.061 0.000 1.066 59 V HN 0.892 nan 8.190 nan 0.000 0.481 60 Q N 4.127 123.949 119.800 0.037 0.000 2.319 60 Q HA 0.109 4.449 4.340 0.000 0.000 0.202 60 Q C 2.022 178.068 176.000 0.076 0.000 0.896 60 Q CA 1.079 56.918 55.803 0.060 0.000 0.942 60 Q CB 0.023 28.793 28.738 0.053 0.000 1.083 60 Q HN 1.149 nan 8.270 nan 0.000 0.510 61 S N -0.460 115.278 115.700 0.062 0.000 2.389 61 S HA -0.162 4.308 4.470 0.000 0.000 0.229 61 S C 1.525 176.246 174.600 0.202 0.000 1.048 61 S CA 1.835 60.101 58.200 0.111 0.000 1.117 61 S CB -0.727 62.439 63.200 -0.057 0.000 1.020 61 S HN 0.780 nan 8.310 nan 0.000 0.430 62 G N 0.536 109.442 108.800 0.176 0.000 2.140 62 G HA2 -0.156 3.804 3.960 0.000 0.000 0.211 62 G HA3 -0.156 3.804 3.960 0.000 0.000 0.211 62 G C -0.232 174.853 174.900 0.308 0.000 1.013 62 G CA 0.180 45.405 45.100 0.209 0.000 0.705 62 G HN 1.410 nan 8.290 nan 0.000 0.508 63 W N -0.595 120.770 121.300 0.108 0.000 3.425 63 W HA 0.703 5.363 4.660 0.000 0.000 0.318 63 W C -0.795 175.856 176.519 0.221 0.000 1.201 63 W CA -1.396 55.982 57.345 0.054 0.000 1.212 63 W CB 0.538 30.010 29.460 0.020 0.000 1.355 63 W HN 0.607 nan 8.180 nan 0.000 0.515 64 W N 3.836 125.346 121.300 0.349 0.000 2.989 64 W HA 0.780 5.440 4.660 0.000 0.000 0.344 64 W C -2.465 174.271 176.519 0.362 0.000 1.233 64 W CA -1.444 56.048 57.345 0.246 0.000 1.187 64 W CB 0.819 30.246 29.460 -0.055 0.000 1.443 64 W HN 0.623 nan 8.180 nan 0.000 0.573 65 I N 1.063 122.039 120.570 0.676 0.000 2.918 65 I HA 0.662 4.832 4.170 0.000 0.000 0.301 65 I C -1.729 174.709 176.117 0.535 0.000 1.312 65 I CA -0.151 61.419 61.300 0.450 0.000 1.007 65 I CB 2.347 40.593 38.000 0.411 0.000 1.281 65 I HN 0.431 nan 8.210 nan 0.000 0.440 66 S N 6.106 122.025 115.700 0.365 0.000 2.677 66 S HA 0.693 5.163 4.470 0.000 0.000 0.283 66 S C -1.373 173.228 174.600 0.002 0.000 1.159 66 S CA -0.513 57.826 58.200 0.231 0.000 1.001 66 S CB 1.026 64.374 63.200 0.248 0.000 1.032 66 S HN 0.513 nan 8.310 nan 0.000 0.487 67 L N 5.101 126.354 121.223 0.049 0.000 2.298 67 L HA 0.585 4.925 4.340 0.000 0.000 0.284 67 L C -0.779 175.937 176.870 -0.256 0.000 1.013 67 L CA -0.413 54.352 54.840 -0.125 0.000 0.824 67 L CB 1.145 43.200 42.059 -0.007 0.000 1.221 67 L HN 0.393 nan 8.230 nan 0.000 0.418 68 L N 3.391 124.363 121.223 -0.420 0.000 2.280 68 L HA 0.461 4.802 4.340 0.000 0.000 0.287 68 L C 0.702 177.312 176.870 -0.434 0.000 1.023 68 L CA -0.476 54.114 54.840 -0.416 0.000 0.819 68 L CB 1.866 43.621 42.059 -0.507 0.000 1.212 68 L HN 0.652 nan 8.230 nan 0.000 0.420 69 T N 0.058 114.329 114.554 -0.472 0.000 2.816 69 T HA 0.415 4.765 4.350 0.000 0.000 0.282 69 T C 0.906 175.429 174.700 -0.295 0.000 0.993 69 T CA -0.511 61.284 62.100 -0.509 0.000 0.994 69 T CB 1.353 69.815 68.868 -0.676 0.000 1.025 69 T HN 0.476 nan 8.240 nan 0.000 0.529 70 L N -0.432 120.657 121.223 -0.223 0.000 2.467 70 L HA 0.418 4.758 4.340 0.000 0.000 0.213 70 L C 1.612 178.438 176.870 -0.074 0.000 1.053 70 L CA -0.007 54.772 54.840 -0.102 0.000 0.847 70 L CB 0.214 42.260 42.059 -0.021 0.000 1.075 70 L HN 0.462 nan 8.230 nan 0.000 0.479 71 R N 0.491 120.934 120.500 -0.094 0.000 2.593 71 R HA 0.231 4.571 4.340 0.000 0.000 0.258 71 R C -0.111 176.165 176.300 -0.040 0.000 1.410 71 R CA 0.029 56.089 56.100 -0.067 0.000 1.537 71 R CB 0.786 31.032 30.300 -0.090 0.000 1.362 71 R HN 0.182 nan 8.270 nan 0.000 0.734 72 G N 1.245 110.002 108.800 -0.072 0.000 2.385 72 G HA2 -0.285 3.675 3.960 0.000 0.000 0.284 72 G HA3 -0.285 3.675 3.960 0.000 0.000 0.284 72 G C 0.242 175.248 174.900 0.176 0.000 0.899 72 G CA 1.047 46.148 45.100 0.001 0.000 1.204 72 G HN 0.806 nan 8.290 nan 0.000 0.486 73 W N -2.651 118.655 121.300 0.010 0.000 2.046 73 W HA -0.217 4.443 4.660 0.000 0.000 0.263 73 W C 0.799 177.326 176.519 0.013 0.000 1.048 73 W CA 0.348 57.700 57.345 0.012 0.000 0.474 73 W CB -1.951 27.520 29.460 0.019 0.000 2.069 73 W HN 0.627 nan 8.180 nan 0.000 1.264 74 N N 0.352 119.135 118.700 0.138 0.000 2.509 74 N HA 0.449 5.190 4.740 0.000 0.000 0.287 74 N C 0.464 176.007 175.510 0.055 0.000 1.121 74 N CA 0.357 53.462 53.050 0.092 0.000 0.977 74 N CB 0.723 39.243 38.487 0.055 0.000 1.167 74 N HN 0.062 nan 8.380 nan 0.000 0.476 75 T N -0.550 114.040 114.554 0.060 0.000 2.916 75 T HA 0.006 4.356 4.350 0.000 0.000 0.303 75 T C -0.192 174.550 174.700 0.070 0.000 1.025 75 T CA -0.038 62.093 62.100 0.051 0.000 1.142 75 T CB 0.355 69.245 68.868 0.037 0.000 0.947 75 T HN 0.357 nan 8.240 nan 0.000 0.544 76 H N 1.858 120.910 119.070 -0.030 0.000 2.499 76 H HA 0.397 4.953 4.556 0.000 0.000 0.340 76 H C -0.645 174.654 175.328 -0.049 0.000 1.148 76 H CA -1.115 54.910 56.048 -0.038 0.000 1.215 76 H CB 1.670 31.396 29.762 -0.061 0.000 1.529 76 H HN 0.843 nan 8.280 nan 0.000 0.510 77 D N 4.054 124.628 120.400 0.289 0.000 2.295 77 D HA 0.067 4.707 4.640 0.000 0.000 0.248 77 D C 0.418 176.626 176.300 -0.152 0.000 1.154 77 D CA -0.129 53.895 54.000 0.041 0.000 0.857 77 D CB 0.818 41.663 40.800 0.076 0.000 1.117 77 D HN 0.582 nan 8.370 nan 0.000 0.468 78 L N 3.105 124.230 121.223 -0.164 0.000 2.642 78 L HA -0.050 4.290 4.340 0.000 0.000 0.233 78 L C 2.441 179.337 176.870 0.045 0.000 1.077 78 L CA 0.178 54.921 54.840 -0.161 0.000 0.879 78 L CB -0.351 41.536 42.059 -0.286 0.000 1.151 78 L HN 0.524 nan 8.230 nan 0.000 0.495 79 S N 1.244 116.935 115.700 -0.015 0.000 2.654 79 S HA -0.453 4.017 4.470 0.000 0.000 0.329 79 S C 1.759 176.375 174.600 0.027 0.000 1.311 79 S CA 2.638 60.837 58.200 -0.002 0.000 1.122 79 S CB -0.581 62.609 63.200 -0.016 0.000 1.159 79 S HN 0.627 nan 8.310 nan 0.000 0.443 80 Q N -0.826 119.010 119.800 0.060 0.000 2.084 80 Q HA -0.135 4.205 4.340 0.000 0.000 0.202 80 Q C 2.077 178.048 176.000 -0.049 0.000 0.978 80 Q CA 1.862 57.666 55.803 0.001 0.000 0.844 80 Q CB -0.450 28.283 28.738 -0.008 0.000 0.898 80 Q HN 0.796 nan 8.270 nan 0.000 0.426 81 Y N 0.704 120.955 120.300 -0.082 0.000 2.200 81 Y HA -0.195 4.355 4.550 0.000 0.000 0.290 81 Y C 2.465 178.306 175.900 -0.100 0.000 1.137 81 Y CA 0.626 58.676 58.100 -0.084 0.000 1.163 81 Y CB -0.663 37.735 38.460 -0.104 0.000 0.988 81 Y HN -0.082 nan 8.280 nan 0.000 0.518 82 V N 0.618 120.566 119.914 0.056 0.000 2.241 82 V HA -0.429 3.691 4.120 0.000 0.000 0.256 82 V C 1.749 177.805 176.094 -0.064 0.000 1.060 82 V CA 2.600 64.885 62.300 -0.024 0.000 1.065 82 V CB -0.405 31.406 31.823 -0.021 0.000 0.685 82 V HN 0.496 nan 8.190 nan 0.000 0.467 83 E N -0.817 119.350 120.200 -0.056 0.000 2.322 83 E HA 0.009 4.359 4.350 0.000 0.000 0.195 83 E C 0.326 176.878 176.600 -0.080 0.000 1.198 83 E CA 0.410 56.773 56.400 -0.060 0.000 1.132 83 E CB -0.299 29.378 29.700 -0.038 0.000 1.213 83 E HN 0.720 nan 8.360 nan 0.000 0.450 84 N N -1.601 117.026 118.700 -0.122 0.000 2.427 84 N HA 0.047 4.788 4.740 0.000 0.000 0.204 84 N C -0.463 174.902 175.510 -0.241 0.000 1.385 84 N CA 0.090 53.049 53.050 -0.152 0.000 1.563 84 N CB 0.656 39.104 38.487 -0.065 0.000 1.122 84 N HN 0.163 nan 8.380 nan 0.000 0.662 85 G N -0.478 108.169 108.800 -0.255 0.000 2.504 85 G HA2 0.532 4.493 3.960 0.000 0.000 0.288 85 G HA3 0.532 4.493 3.960 0.000 0.000 0.288 85 G C -1.212 173.427 174.900 -0.434 0.000 1.182 85 G CA 0.054 45.052 45.100 -0.170 0.000 0.894 85 G HN 0.156 nan 8.290 nan 0.000 0.521 86 Y N -0.331 120.067 120.300 0.164 0.000 2.307 86 Y HA 0.250 4.800 4.550 0.000 0.000 0.323 86 Y C -0.107 175.925 175.900 0.220 0.000 1.100 86 Y CA -0.902 57.307 58.100 0.183 0.000 1.140 86 Y CB 2.148 40.725 38.460 0.196 0.000 1.159 86 Y HN 0.557 nan 8.280 nan 0.000 0.436 87 L N 5.380 126.842 121.223 0.398 0.000 2.455 87 L HA 0.301 4.641 4.340 0.000 0.000 0.272 87 L C -0.091 177.097 176.870 0.531 0.000 1.174 87 L CA 0.586 55.681 54.840 0.424 0.000 0.869 87 L CB 0.295 42.605 42.059 0.419 0.000 1.130 87 L HN 0.773 nan 8.230 nan 0.000 0.474 88 E N 5.104 125.631 120.200 0.544 0.000 2.392 88 E HA 0.677 5.027 4.350 0.000 0.000 0.279 88 E C -1.499 175.458 176.600 0.594 0.000 0.964 88 E CA -0.720 56.009 56.400 0.548 0.000 0.777 88 E CB 1.572 31.473 29.700 0.335 0.000 1.249 88 E HN 0.571 nan 8.360 nan 0.000 0.449 89 F N -0.664 119.236 119.950 -0.083 0.000 3.394 89 F HA 0.528 5.055 4.527 0.000 0.000 0.329 89 F C -2.044 173.758 175.800 0.003 0.000 1.063 89 F CA -1.152 56.853 58.000 0.009 0.000 0.832 89 F CB 0.644 39.778 39.000 0.224 0.000 1.530 89 F HN 0.345 nan 8.300 nan 0.000 0.459 90 D N 1.387 121.978 120.400 0.318 0.000 2.575 90 D HA 0.694 5.334 4.640 0.000 0.000 0.236 90 D C -1.422 175.368 176.300 0.816 0.000 1.075 90 D CA -0.361 53.859 54.000 0.367 0.000 0.860 90 D CB 2.697 43.767 40.800 0.450 0.000 1.475 90 D HN 0.812 nan 8.370 nan 0.000 0.474 91 I N 0.918 121.870 120.570 0.637 0.000 2.610 91 I HA 0.435 4.605 4.170 0.000 0.000 0.289 91 I C -1.702 174.194 176.117 -0.369 0.000 1.163 91 I CA -0.761 60.690 61.300 0.250 0.000 1.044 91 I CB 1.513 39.517 38.000 0.006 0.000 1.251 91 I HN 0.489 nan 8.210 nan 0.000 0.424 92 K N 6.126 125.768 120.400 -1.264 0.000 2.238 92 K HA 0.964 5.284 4.320 0.000 0.000 0.239 92 K C -0.652 175.668 176.600 -0.466 0.000 0.987 92 K CA -0.459 55.167 56.287 -1.102 0.000 0.857 92 K CB 2.184 33.440 32.500 -2.073 0.000 1.154 92 K HN 0.800 nan 8.250 nan 0.000 0.439 93 G N 0.607 109.260 108.800 -0.245 0.000 2.642 93 G HA2 0.214 4.174 3.960 0.000 0.000 0.293 93 G HA3 0.214 4.174 3.960 0.000 0.000 0.293 93 G C -0.652 174.306 174.900 0.097 0.000 1.341 93 G CA -0.763 44.306 45.100 -0.051 0.000 0.916 93 G HN 0.727 nan 8.290 nan 0.000 0.474 94 K N -0.762 119.738 120.400 0.167 0.000 2.228 94 K HA 0.061 4.381 4.320 0.000 0.000 0.202 94 K C 0.831 177.480 176.600 0.082 0.000 1.051 94 K CA 1.744 58.174 56.287 0.238 0.000 0.960 94 K CB 0.143 32.801 32.500 0.263 0.000 0.743 94 K HN 0.603 nan 8.250 nan 0.000 0.458 95 E N -0.656 119.562 120.200 0.030 0.000 3.279 95 E HA 0.085 4.435 4.350 0.000 0.000 0.132 95 E C -0.391 176.196 176.600 -0.021 0.000 0.907 95 E CA 0.217 56.618 56.400 0.002 0.000 1.491 95 E CB 0.045 29.753 29.700 0.014 0.000 1.021 95 E HN 0.311 nan 8.360 nan 0.000 0.390 96 G N 0.013 108.784 108.800 -0.047 0.000 2.785 96 G HA2 0.080 4.040 3.960 0.000 0.000 0.685 96 G HA3 0.080 4.040 3.960 0.000 0.000 0.685 96 G C 0.806 175.666 174.900 -0.066 0.000 1.480 96 G CA 0.297 45.355 45.100 -0.069 0.000 0.915 96 G HN 1.388 nan 8.290 nan 0.000 0.576 97 G N -0.460 108.292 108.800 -0.080 0.000 2.283 97 G HA2 -0.097 3.863 3.960 0.000 0.000 0.280 97 G HA3 -0.097 3.863 3.960 0.000 0.000 0.280 97 G C 0.236 175.086 174.900 -0.084 0.000 1.029 97 G CA 1.390 46.447 45.100 -0.072 0.000 0.840 97 G HN 1.016 nan 8.290 nan 0.000 0.505 98 E N 0.257 120.363 120.200 -0.157 0.000 2.204 98 E HA 0.543 4.893 4.350 0.000 0.000 0.276 98 E C -0.610 175.777 176.600 -0.354 0.000 0.974 98 E CA -0.432 55.822 56.400 -0.242 0.000 0.815 98 E CB 1.499 30.984 29.700 -0.358 0.000 1.119 98 E HN 0.283 nan 8.360 nan 0.000 0.393 99 D N 1.831 122.053 120.400 -0.296 0.000 2.732 99 D HA 0.506 5.146 4.640 0.000 0.000 0.229 99 D C -0.913 175.307 176.300 -0.132 0.000 1.152 99 D CA -0.292 53.511 54.000 -0.327 0.000 0.854 99 D CB 1.348 42.100 40.800 -0.079 0.000 1.590 99 D HN 0.281 nan 8.370 nan 0.000 0.468 100 F N -0.829 119.087 119.950 -0.057 0.000 3.397 100 F HA 0.583 5.110 4.527 0.000 0.000 0.327 100 F C -1.358 174.434 175.800 -0.013 0.000 1.143 100 F CA -1.032 57.000 58.000 0.054 0.000 0.864 100 F CB 0.147 39.331 39.000 0.305 0.000 1.530 100 F HN 0.044 nan 8.300 nan 0.000 0.498 101 V N 1.287 121.453 119.914 0.420 0.000 2.966 101 V HA 0.745 4.865 4.120 0.000 0.000 0.317 101 V C -0.662 175.673 176.094 0.401 0.000 1.070 101 V CA -0.893 61.548 62.300 0.235 0.000 1.008 101 V CB 1.865 33.730 31.823 0.070 0.000 1.070 101 V HN 0.855 nan 8.190 nan 0.000 0.457 102 I N 0.173 120.883 120.570 0.233 0.000 2.775 102 I HA 0.795 4.965 4.170 0.000 0.000 0.295 102 I C -0.006 176.170 176.117 0.099 0.000 1.287 102 I CA 0.358 61.820 61.300 0.269 0.000 1.029 102 I CB 1.945 40.109 38.000 0.272 0.000 1.282 102 I HN 1.025 nan 8.210 nan 0.000 0.426 103 G N 4.922 113.701 108.800 -0.035 0.000 2.367 103 G HA2 0.274 4.234 3.960 0.000 0.000 0.272 103 G HA3 0.274 4.234 3.960 0.000 0.000 0.272 103 G C -1.999 172.672 174.900 -0.381 0.000 1.271 103 G CA -0.705 44.351 45.100 -0.072 0.000 0.893 103 G HN 0.439 nan 8.290 nan 0.000 0.485 104 F N -0.050 119.822 119.950 -0.129 0.000 2.563 104 F HA 0.835 5.362 4.527 0.000 0.000 0.316 104 F C 0.534 176.331 175.800 -0.004 0.000 1.076 104 F CA -0.914 57.055 58.000 -0.052 0.000 0.921 104 F CB 2.567 41.598 39.000 0.052 0.000 1.209 104 F HN 0.358 nan 8.300 nan 0.000 0.462 105 R N 0.593 121.245 120.500 0.253 0.000 2.787 105 R HA 0.445 4.785 4.340 0.000 0.000 0.271 105 R C -0.900 175.595 176.300 0.325 0.000 0.993 105 R CA -0.567 55.681 56.100 0.246 0.000 0.993 105 R CB 1.546 31.898 30.300 0.087 0.000 1.155 105 R HN 0.816 nan 8.270 nan 0.000 0.486 106 D N 0.054 120.595 120.400 0.235 0.000 2.947 106 D HA 0.388 5.028 4.640 0.000 0.000 0.211 106 D C -1.095 175.182 176.300 -0.037 0.000 1.326 106 D CA -0.533 53.482 54.000 0.024 0.000 1.095 106 D CB 0.643 41.311 40.800 -0.221 0.000 1.206 106 D HN 0.241 nan 8.370 nan 0.000 0.619 107 K N -0.694 119.637 120.400 -0.114 0.000 2.487 107 K HA 0.485 4.805 4.320 0.000 0.000 0.307 107 K C -2.373 174.098 176.600 -0.216 0.000 1.160 107 K CA -0.325 55.849 56.287 -0.189 0.000 1.087 107 K CB 1.105 33.505 32.500 -0.167 0.000 1.390 107 K HN 0.282 nan 8.250 nan 0.000 0.453 108 V N 5.168 124.933 119.914 -0.249 0.000 2.655 108 V HA 0.273 4.393 4.120 0.000 0.000 0.301 108 V C -0.464 175.550 176.094 -0.133 0.000 1.082 108 V CA -0.629 61.590 62.300 -0.134 0.000 0.899 108 V CB 1.514 33.306 31.823 -0.052 0.000 1.014 108 V HN 0.776 nan 8.190 nan 0.000 0.429 109 Y N 1.339 121.646 120.300 0.012 0.000 2.490 109 Y HA 0.013 4.563 4.550 0.000 0.000 0.285 109 Y C 2.013 177.925 175.900 0.021 0.000 1.117 109 Y CA 0.627 58.735 58.100 0.014 0.000 1.262 109 Y CB 0.145 38.609 38.460 0.008 0.000 1.043 109 Y HN 0.659 nan 8.280 nan 0.000 0.553 110 E N 0.744 121.061 120.200 0.194 0.000 2.070 110 E HA -0.194 4.156 4.350 0.000 0.000 0.197 110 E C 0.945 177.605 176.600 0.099 0.000 1.004 110 E CA 0.836 57.305 56.400 0.115 0.000 0.805 110 E CB -0.173 29.579 29.700 0.087 0.000 0.744 110 E HN 0.152 nan 8.360 nan 0.000 0.451 111 R N 0.697 121.263 120.500 0.109 0.000 2.489 111 R HA 0.042 4.382 4.340 0.000 0.000 0.287 111 R C 0.843 177.255 176.300 0.185 0.000 1.053 111 R CA -0.023 56.176 56.100 0.166 0.000 1.036 111 R CB 0.635 31.039 30.300 0.174 0.000 0.966 111 R HN 0.118 nan 8.270 nan 0.000 0.432 112 V N 3.044 123.097 119.914 0.233 0.000 2.795 112 V HA -0.023 4.097 4.120 0.000 0.000 0.243 112 V C 1.249 177.502 176.094 0.264 0.000 1.069 112 V CA 0.428 62.836 62.300 0.180 0.000 1.089 112 V CB -0.784 31.102 31.823 0.104 0.000 0.756 112 V HN 0.888 nan 8.190 nan 0.000 0.471 113 Y N 1.176 121.475 120.300 -0.001 0.000 2.471 113 Y HA 0.698 5.248 4.550 0.000 0.000 0.321 113 Y C 0.618 176.514 175.900 -0.008 0.000 1.195 113 Y CA -0.180 57.917 58.100 -0.004 0.000 1.272 113 Y CB -0.450 38.009 38.460 -0.001 0.000 1.097 113 Y HN 0.346 nan 8.280 nan 0.000 0.507 114 G N 0.404 109.168 108.800 -0.060 0.000 2.270 114 G HA2 0.169 4.129 3.960 0.000 0.000 0.295 114 G HA3 0.169 4.129 3.960 0.000 0.000 0.295 114 G C -0.932 173.898 174.900 -0.116 0.000 1.732 114 G CA -0.698 44.286 45.100 -0.193 0.000 0.909 114 G HN 0.081 nan 8.290 nan 0.000 0.730 115 L N 0.400 121.558 121.223 -0.108 0.000 2.356 115 L HA 0.340 4.680 4.340 0.000 0.000 0.193 115 L C 1.345 178.123 176.870 -0.154 0.000 1.087 115 L CA 1.432 56.195 54.840 -0.128 0.000 0.817 115 L CB -0.521 41.464 42.059 -0.123 0.000 1.035 115 L HN 0.798 nan 8.230 nan 0.000 0.482 116 E N 0.931 121.060 120.200 -0.119 0.000 2.191 116 E HA 0.488 4.838 4.350 0.000 0.000 0.274 116 E C -0.904 175.666 176.600 -0.050 0.000 0.948 116 E CA -0.618 55.737 56.400 -0.075 0.000 0.802 116 E CB 2.394 32.066 29.700 -0.046 0.000 1.137 116 E HN -0.054 nan 8.360 nan 0.000 0.397 117 I N 1.040 121.620 120.570 0.017 0.000 2.797 117 I HA 0.408 4.578 4.170 0.000 0.000 0.307 117 I C -0.126 176.054 176.117 0.106 0.000 1.033 117 I CA -0.961 60.361 61.300 0.036 0.000 1.071 117 I CB 1.493 39.545 38.000 0.087 0.000 1.255 117 I HN 0.556 nan 8.210 nan 0.000 0.445 118 D N 2.488 122.891 120.400 0.004 0.000 2.248 118 D HA 0.543 5.183 4.640 0.000 0.000 0.246 118 D C -0.809 175.380 176.300 -0.186 0.000 1.027 118 D CA -0.074 53.895 54.000 -0.052 0.000 0.853 118 D CB 2.907 43.673 40.800 -0.057 0.000 1.243 118 D HN 0.351 nan 8.370 nan 0.000 0.462 119 V N -0.287 119.414 119.914 -0.355 0.000 2.448 119 V HA 0.865 4.985 4.120 0.000 0.000 0.295 119 V C -0.167 175.833 176.094 -0.158 0.000 1.025 119 V CA -0.566 61.504 62.300 -0.383 0.000 0.859 119 V CB 1.367 32.722 31.823 -0.780 0.000 0.988 119 V HN 0.623 nan 8.190 nan 0.000 0.431 120 T N 0.936 115.434 114.554 -0.095 0.000 2.900 120 T HA 0.771 5.122 4.350 0.000 0.000 0.303 120 T C -0.492 174.202 174.700 -0.011 0.000 1.142 120 T CA -0.138 61.947 62.100 -0.026 0.000 1.007 120 T CB 2.241 71.096 68.868 -0.021 0.000 1.156 120 T HN 1.004 nan 8.240 nan 0.000 0.490 121 T N 0.436 114.996 114.554 0.010 0.000 2.693 121 T HA 0.645 4.996 4.350 0.000 0.000 0.278 121 T C -0.989 173.717 174.700 0.011 0.000 0.994 121 T CA -0.547 61.562 62.100 0.015 0.000 1.033 121 T CB 1.340 70.236 68.868 0.048 0.000 1.342 121 T HN 0.776 nan 8.240 nan 0.000 0.538 122 V N 4.625 124.542 119.914 0.004 0.000 2.385 122 V HA 0.258 4.378 4.120 0.000 0.000 0.269 122 V C 2.190 178.257 176.094 -0.044 0.000 1.043 122 V CA -0.511 61.756 62.300 -0.056 0.000 0.906 122 V CB 0.328 32.117 31.823 -0.056 0.000 0.995 122 V HN 0.841 nan 8.190 nan 0.000 0.467 123 I N 1.443 121.899 120.570 -0.191 0.000 2.181 123 I HA -0.242 3.929 4.170 0.000 0.000 0.247 123 I C 2.212 178.316 176.117 -0.022 0.000 1.081 123 I CA 2.026 63.236 61.300 -0.149 0.000 1.340 123 I CB -1.195 36.523 38.000 -0.471 0.000 1.036 123 I HN 0.626 nan 8.210 nan 0.000 0.417 124 S N 1.862 117.501 115.700 -0.102 0.000 2.408 124 S HA -0.261 4.209 4.470 0.000 0.000 0.241 124 S C 1.625 176.239 174.600 0.023 0.000 1.080 124 S CA 2.450 60.622 58.200 -0.046 0.000 1.109 124 S CB -0.621 62.556 63.200 -0.039 0.000 0.966 124 S HN 0.601 nan 8.310 nan 0.000 0.449 125 N N -0.373 118.391 118.700 0.106 0.000 2.364 125 N HA -0.047 4.693 4.740 0.000 0.000 0.183 125 N C 1.055 176.531 175.510 -0.057 0.000 1.022 125 N CA 1.110 54.210 53.050 0.084 0.000 0.883 125 N CB -0.270 38.360 38.487 0.239 0.000 0.965 125 N HN 0.630 nan 8.380 nan 0.000 0.438 126 Y N -1.261 119.043 120.300 0.006 0.000 2.442 126 Y HA 0.418 4.968 4.550 0.000 0.000 0.250 126 Y C 0.340 176.237 175.900 -0.004 0.000 1.113 126 Y CA -0.299 57.818 58.100 0.027 0.000 1.273 126 Y CB 1.235 39.743 38.460 0.080 0.000 1.138 126 Y HN -0.270 nan 8.280 nan 0.000 0.522 127 V N -0.226 119.733 119.914 0.074 0.000 3.098 127 V HA 0.203 4.323 4.120 0.000 0.000 0.294 127 V C -0.773 175.300 176.094 -0.034 0.000 1.351 127 V CA -0.960 61.345 62.300 0.008 0.000 0.999 127 V CB 2.392 34.217 31.823 0.004 0.000 1.104 127 V HN 0.044 nan 8.190 nan 0.000 0.438 128 T N 3.514 118.042 114.554 -0.043 0.000 2.889 128 T HA 0.554 4.904 4.350 0.000 0.000 0.291 128 T C -0.284 174.369 174.700 -0.077 0.000 0.995 128 T CA -0.371 61.693 62.100 -0.060 0.000 1.092 128 T CB 1.353 70.193 68.868 -0.047 0.000 0.954 128 T HN 0.499 nan 8.240 nan 0.000 0.506 129 V N 2.903 122.756 119.914 -0.101 0.000 2.407 129 V HA 0.491 4.612 4.120 0.000 0.000 0.278 129 V C 0.825 176.854 176.094 -0.109 0.000 1.037 129 V CA -0.812 61.414 62.300 -0.123 0.000 0.900 129 V CB 1.083 32.805 31.823 -0.167 0.000 0.983 129 V HN 1.058 nan 8.190 nan 0.000 0.459 130 T N 1.721 116.204 114.554 -0.118 0.000 2.944 130 T HA 0.177 4.528 4.350 0.000 0.000 0.284 130 T C 0.872 175.483 174.700 -0.148 0.000 1.010 130 T CA -0.290 61.743 62.100 -0.112 0.000 1.025 130 T CB 1.415 70.228 68.868 -0.092 0.000 1.079 130 T HN 0.717 nan 8.240 nan 0.000 0.516 131 T N 3.530 118.011 114.554 -0.123 0.000 3.816 131 T HA 0.128 4.478 4.350 0.000 0.000 0.256 131 T C -0.590 173.981 174.700 -0.215 0.000 1.117 131 T CA 0.594 62.608 62.100 -0.143 0.000 0.973 131 T CB -0.993 67.819 68.868 -0.093 0.000 1.070 131 T HN 0.518 nan 8.240 nan 0.000 0.604 132 D N -1.285 118.950 120.400 -0.274 0.000 2.706 132 D HA 0.237 4.877 4.640 0.000 0.000 0.225 132 D C -0.894 175.215 176.300 -0.319 0.000 1.241 132 D CA -0.745 53.080 54.000 -0.291 0.000 0.784 132 D CB 0.981 41.704 40.800 -0.127 0.000 1.521 132 D HN 0.185 nan 8.370 nan 0.000 0.461 133 W N 1.354 122.538 121.300 -0.193 0.000 2.160 133 W HA 0.294 4.954 4.660 0.000 0.000 0.352 133 W C 0.694 177.135 176.519 -0.131 0.000 1.288 133 W CA 0.384 57.570 57.345 -0.265 0.000 1.279 133 W CB 0.452 29.538 29.460 -0.624 0.000 1.181 133 W HN 0.188 nan 8.180 nan 0.000 0.593 134 Q N 1.833 121.823 119.800 0.317 0.000 3.087 134 Q HA -0.077 4.263 4.340 0.000 0.000 0.195 134 Q C -0.708 175.412 176.000 0.201 0.000 0.853 134 Q CA -0.509 55.404 55.803 0.184 0.000 1.290 134 Q CB 0.137 28.915 28.738 0.066 0.000 1.614 134 Q HN 0.557 nan 8.270 nan 0.000 0.625 135 H N 1.787 120.928 119.070 0.118 0.000 2.998 135 H HA 0.343 4.899 4.556 0.000 0.000 0.353 135 H C -1.095 174.187 175.328 -0.077 0.000 1.099 135 H CA 1.256 57.329 56.048 0.041 0.000 1.393 135 H CB 1.133 30.915 29.762 0.034 0.000 1.343 135 H HN 0.408 nan 8.280 nan 0.000 0.609 136 V N 4.081 123.764 119.914 -0.385 0.000 3.077 136 V HA 0.316 4.436 4.120 0.000 0.000 0.299 136 V C -1.572 174.439 176.094 -0.139 0.000 1.276 136 V CA -0.727 61.459 62.300 -0.190 0.000 0.993 136 V CB 2.379 34.039 31.823 -0.272 0.000 1.076 136 V HN 0.810 nan 8.190 nan 0.000 0.434 137 K N 5.750 126.227 120.400 0.128 0.000 2.578 137 K HA 0.616 4.936 4.320 0.000 0.000 0.250 137 K C -1.596 175.263 176.600 0.432 0.000 0.955 137 K CA -0.450 55.974 56.287 0.228 0.000 0.825 137 K CB 2.397 34.851 32.500 -0.077 0.000 1.151 137 K HN 0.464 nan 8.250 nan 0.000 0.432 138 I N 4.676 125.523 120.570 0.463 0.000 2.339 138 I HA 0.223 4.393 4.170 0.000 0.000 0.290 138 I C -2.130 174.224 176.117 0.396 0.000 0.994 138 I CA -2.357 59.121 61.300 0.297 0.000 1.191 138 I CB 1.303 39.220 38.000 -0.138 0.000 1.343 138 I HN 0.347 nan 8.210 nan 0.000 0.458 139 P HA -0.017 nan 4.420 nan 0.000 0.263 139 P C 0.738 177.989 177.300 -0.081 0.000 1.195 139 P CA 0.087 63.112 63.100 -0.125 0.000 0.762 139 P CB 0.821 32.542 31.700 0.035 0.000 0.799 140 L N 3.911 125.027 121.223 -0.178 0.000 1.961 140 L HA -0.182 4.158 4.340 0.000 0.000 0.210 140 L C 2.490 179.295 176.870 -0.109 0.000 1.072 140 L CA 1.796 56.548 54.840 -0.146 0.000 0.749 140 L CB -1.028 40.935 42.059 -0.161 0.000 0.889 140 L HN 0.569 nan 8.230 nan 0.000 0.432 141 R N 0.318 120.758 120.500 -0.101 0.000 2.324 141 R HA -0.357 3.983 4.340 0.000 0.000 0.193 141 R C 1.513 177.798 176.300 -0.025 0.000 0.998 141 R CA 2.686 58.752 56.100 -0.057 0.000 0.222 141 R CB -1.987 28.280 30.300 -0.056 0.000 0.607 141 R HN 0.460 nan 8.270 nan 0.000 0.227 142 D N 0.961 121.364 120.400 0.004 0.000 2.106 142 D HA -0.130 4.510 4.640 0.000 0.000 0.191 142 D C 2.186 178.486 176.300 0.000 0.000 0.997 142 D CA 1.827 55.849 54.000 0.038 0.000 0.834 142 D CB -0.343 40.530 40.800 0.121 0.000 0.956 142 D HN 0.275 nan 8.370 nan 0.000 0.448 143 L N -0.611 120.588 121.223 -0.040 0.000 1.982 143 L HA -0.031 4.309 4.340 0.000 0.000 0.206 143 L C 2.258 179.058 176.870 -0.117 0.000 1.078 143 L CA 0.956 55.740 54.840 -0.093 0.000 0.749 143 L CB -0.439 41.536 42.059 -0.140 0.000 0.894 143 L HN -0.075 nan 8.230 nan 0.000 0.436 144 M N -0.225 119.309 119.600 -0.111 0.000 2.763 144 M HA -0.090 4.390 4.480 0.000 0.000 0.244 144 M C -0.140 176.197 176.300 0.061 0.000 1.065 144 M CA 1.298 56.599 55.300 0.002 0.000 1.070 144 M CB -0.222 32.418 32.600 0.068 0.000 1.494 144 M HN -0.009 nan 8.290 nan 0.000 0.546 145 K N 1.539 121.946 120.400 0.011 0.000 2.687 145 K HA 0.391 4.711 4.320 0.000 0.000 0.197 145 K C -1.174 175.435 176.600 0.016 0.000 1.049 145 K CA -0.078 56.224 56.287 0.024 0.000 1.030 145 K CB 1.071 33.579 32.500 0.014 0.000 1.261 145 K HN 0.133 nan 8.250 nan 0.000 0.565 146 I N 1.670 122.255 120.570 0.024 0.000 2.642 146 I HA 0.034 4.204 4.170 0.000 0.000 0.273 146 I C 0.305 176.447 176.117 0.041 0.000 1.208 146 I CA -0.879 60.433 61.300 0.020 0.000 1.037 146 I CB 0.736 38.733 38.000 -0.004 0.000 1.253 146 I HN 0.357 nan 8.210 nan 0.000 0.504 147 N N 3.410 122.139 118.700 0.050 0.000 3.160 147 N HA -0.248 4.492 4.740 0.000 0.000 0.208 147 N C 0.741 176.307 175.510 0.094 0.000 1.931 147 N CA 0.699 53.791 53.050 0.069 0.000 1.056 147 N CB -0.793 37.727 38.487 0.056 0.000 1.495 147 N HN 0.702 nan 8.380 nan 0.000 0.494 148 N N -0.923 117.829 118.700 0.087 0.000 2.521 148 N HA 0.024 4.764 4.740 0.000 0.000 0.188 148 N C 1.244 176.816 175.510 0.102 0.000 1.146 148 N CA 0.733 53.832 53.050 0.082 0.000 0.893 148 N CB -0.241 38.263 38.487 0.028 0.000 0.975 148 N HN 0.407 nan 8.380 nan 0.000 0.451 149 G N -0.668 108.221 108.800 0.148 0.000 2.253 149 G HA2 -0.251 3.709 3.960 0.000 0.000 0.209 149 G HA3 -0.251 3.709 3.960 0.000 0.000 0.209 149 G C -0.201 174.780 174.900 0.135 0.000 0.997 149 G CA -0.166 45.035 45.100 0.169 0.000 0.640 149 G HN 0.395 nan 8.290 nan 0.000 0.496 150 F N 3.036 122.976 119.950 -0.015 0.000 2.580 150 F HA 0.422 4.950 4.527 0.000 0.000 0.398 150 F C 0.172 175.958 175.800 -0.024 0.000 1.023 150 F CA 0.064 58.046 58.000 -0.031 0.000 1.188 150 F CB 0.664 39.642 39.000 -0.036 0.000 1.005 150 F HN 0.046 nan 8.300 nan 0.000 0.546 151 D N 9.022 129.028 120.400 -0.657 0.000 2.467 151 D HA 0.286 4.927 4.640 0.000 0.000 0.220 151 D C -2.072 173.870 176.300 -0.595 0.000 1.103 151 D CA -2.366 51.349 54.000 -0.475 0.000 0.886 151 D CB 1.304 41.961 40.800 -0.238 0.000 1.025 151 D HN 0.262 nan 8.370 nan 0.000 0.514 152 P HA -0.053 nan 4.420 nan 0.000 0.242 152 P C 0.781 177.949 177.300 -0.220 0.000 1.198 152 P CA 0.550 63.427 63.100 -0.372 0.000 0.756 152 P CB 0.018 31.632 31.700 -0.143 0.000 0.911 153 S N -3.656 111.928 115.700 -0.193 0.000 2.556 153 S HA 0.224 4.694 4.470 0.000 0.000 0.216 153 S C 1.158 175.708 174.600 -0.084 0.000 0.970 153 S CA 0.012 58.152 58.200 -0.099 0.000 0.912 153 S CB -0.251 62.908 63.200 -0.068 0.000 0.790 153 S HN -0.084 nan 8.310 nan 0.000 0.504 154 S N 0.649 116.259 115.700 -0.149 0.000 3.088 154 S HA 0.312 4.783 4.470 0.000 0.000 0.249 154 S C -0.177 174.345 174.600 -0.130 0.000 0.877 154 S CA -0.372 57.756 58.200 -0.119 0.000 1.184 154 S CB 0.414 63.520 63.200 -0.157 0.000 1.170 154 S HN 0.341 nan 8.310 nan 0.000 0.603 155 V N 2.649 122.498 119.914 -0.108 0.000 2.843 155 V HA 0.236 4.356 4.120 0.000 0.000 0.305 155 V C 1.715 177.827 176.094 0.029 0.000 1.065 155 V CA 0.924 63.211 62.300 -0.021 0.000 1.116 155 V CB 1.074 32.923 31.823 0.043 0.000 0.968 155 V HN 0.650 nan 8.190 nan 0.000 0.487 156 T N -1.549 113.031 114.554 0.044 0.000 3.019 156 T HA 0.205 4.555 4.350 0.000 0.000 0.247 156 T C 0.444 175.104 174.700 -0.066 0.000 0.992 156 T CA 0.592 62.694 62.100 0.003 0.000 1.036 156 T CB 0.312 69.188 68.868 0.014 0.000 1.063 156 T HN 1.016 nan 8.240 nan 0.000 0.476 157 C N 0.481 119.753 119.300 -0.046 0.000 3.295 157 C HA 0.812 5.273 4.460 0.000 0.000 0.341 157 C C -0.930 173.924 174.990 -0.225 0.000 1.418 157 C CA -1.587 57.335 59.018 -0.161 0.000 1.240 157 C CB 0.995 28.528 27.740 -0.344 0.000 1.562 157 C HN 0.534 nan 8.230 nan 0.000 0.457 158 L N 1.866 122.834 121.223 -0.426 0.000 2.375 158 L HA 0.861 5.202 4.340 0.000 0.000 0.271 158 L C -0.669 175.831 176.870 -0.616 0.000 1.107 158 L CA 0.231 54.646 54.840 -0.708 0.000 0.806 158 L CB 1.477 43.080 42.059 -0.760 0.000 1.146 158 L HN 0.829 nan 8.230 nan 0.000 0.447 159 V N 4.684 124.261 119.914 -0.561 0.000 3.007 159 V HA 0.525 4.645 4.120 0.000 0.000 0.311 159 V C -0.782 175.312 176.094 -0.000 0.000 1.120 159 V CA -0.620 61.485 62.300 -0.324 0.000 0.980 159 V CB 2.310 34.050 31.823 -0.138 0.000 1.033 159 V HN 0.640 nan 8.190 nan 0.000 0.429 160 F N 1.375 121.287 119.950 -0.063 0.000 2.612 160 F HA 0.596 5.123 4.527 0.000 0.000 0.332 160 F C 0.212 175.963 175.800 -0.083 0.000 1.167 160 F CA -0.448 57.554 58.000 0.004 0.000 0.970 160 F CB 2.236 41.252 39.000 0.027 0.000 1.234 160 F HN 0.495 nan 8.300 nan 0.000 0.453 161 S N 2.499 118.181 115.700 -0.030 0.000 2.638 161 S HA 0.336 4.806 4.470 0.000 0.000 0.302 161 S C -0.730 173.280 174.600 -0.983 0.000 1.096 161 S CA -0.854 57.007 58.200 -0.564 0.000 0.953 161 S CB 1.861 64.887 63.200 -0.290 0.000 1.107 161 S HN 0.648 nan 8.310 nan 0.000 0.503 162 K N 1.718 121.107 120.400 -1.685 0.000 2.543 162 K HA -0.014 4.306 4.320 0.000 0.000 0.279 162 K C 0.914 177.408 176.600 -0.176 0.000 1.001 162 K CA 0.423 56.228 56.287 -0.805 0.000 1.088 162 K CB 0.418 32.567 32.500 -0.584 0.000 0.863 162 K HN 0.626 nan 8.250 nan 0.000 0.488 163 R N 2.979 123.531 120.500 0.087 0.000 2.009 163 R HA 0.079 4.419 4.340 0.000 0.000 0.206 163 R C -0.093 176.168 176.300 -0.065 0.000 1.356 163 R CA 0.074 56.111 56.100 -0.105 0.000 1.088 163 R CB 0.014 30.101 30.300 -0.354 0.000 0.959 163 R HN 0.628 nan 8.270 nan 0.000 0.469 164 Y N -0.339 120.097 120.300 0.228 0.000 2.403 164 Y HA 0.392 4.943 4.550 0.000 0.000 0.323 164 Y C 0.897 176.941 175.900 0.239 0.000 1.226 164 Y CA -0.515 57.696 58.100 0.186 0.000 1.235 164 Y CB 1.438 39.988 38.460 0.150 0.000 1.248 164 Y HN 0.314 nan 8.280 nan 0.000 0.489 165 A N 0.364 123.394 122.820 0.350 0.000 2.239 165 A HA -0.020 4.300 4.320 0.000 0.000 0.209 165 A C -0.280 177.433 177.584 0.215 0.000 1.171 165 A CA 0.260 52.457 52.037 0.265 0.000 0.768 165 A CB -1.396 17.712 19.000 0.181 0.000 0.790 165 A HN 0.718 nan 8.150 nan 0.000 0.478 166 D N 0.559 121.111 120.400 0.255 0.000 2.277 166 D HA 0.430 5.070 4.640 0.000 0.000 0.249 166 D C -2.799 173.602 176.300 0.167 0.000 1.134 166 D CA -2.542 51.564 54.000 0.176 0.000 0.863 166 D CB 0.109 40.995 40.800 0.144 0.000 1.143 166 D HN 0.020 nan 8.370 nan 0.000 0.458 167 P HA 0.129 nan 4.420 nan 0.000 0.264 167 P C -0.685 176.601 177.300 -0.024 0.000 1.183 167 P CA 0.018 63.023 63.100 -0.159 0.000 0.763 167 P CB 0.108 31.727 31.700 -0.136 0.000 0.807 168 F N -1.200 118.671 119.950 -0.131 0.000 3.090 168 F HA 0.773 5.301 4.527 0.000 0.000 0.324 168 F C -0.972 174.686 175.800 -0.236 0.000 1.189 168 F CA -0.891 57.030 58.000 -0.131 0.000 0.907 168 F CB 0.585 39.538 39.000 -0.080 0.000 1.445 168 F HN 0.140 nan 8.300 nan 0.000 0.500 169 T N 0.648 115.377 114.554 0.291 0.000 2.865 169 T HA 0.756 5.106 4.350 0.000 0.000 0.294 169 T C -1.633 173.009 174.700 -0.097 0.000 1.119 169 T CA -0.515 61.562 62.100 -0.038 0.000 1.007 169 T CB 2.111 70.709 68.868 -0.450 0.000 1.225 169 T HN 1.194 nan 8.240 nan 0.000 0.515 170 V N 0.088 119.636 119.914 -0.609 0.000 3.258 170 V HA 0.770 4.890 4.120 0.000 0.000 0.299 170 V C -2.038 173.434 176.094 -1.037 0.000 1.376 170 V CA -0.626 61.283 62.300 -0.651 0.000 1.063 170 V CB 2.203 33.780 31.823 -0.409 0.000 1.103 170 V HN 0.897 nan 8.190 nan 0.000 0.451 171 W N 1.505 122.602 121.300 -0.337 0.000 2.975 171 W HA 0.703 5.363 4.660 0.000 0.000 0.342 171 W C -1.270 175.175 176.519 -0.122 0.000 1.168 171 W CA -0.679 56.603 57.345 -0.106 0.000 1.141 171 W CB 2.168 31.681 29.460 0.088 0.000 1.445 171 W HN 0.542 nan 8.180 nan 0.000 0.560 172 F N 0.434 120.872 119.950 0.814 0.000 2.603 172 F HA 0.524 5.051 4.527 0.000 0.000 0.317 172 F C 0.152 176.440 175.800 0.813 0.000 1.066 172 F CA -0.620 57.846 58.000 0.777 0.000 0.941 172 F CB 2.462 41.757 39.000 0.492 0.000 1.291 172 F HN -0.062 nan 8.300 nan 0.000 0.472 173 S N 0.548 116.811 115.700 0.938 0.000 2.537 173 S HA 0.337 4.807 4.470 0.000 0.000 0.270 173 S C -1.488 173.349 174.600 0.395 0.000 1.142 173 S CA -0.717 57.821 58.200 0.563 0.000 0.870 173 S CB 1.477 64.767 63.200 0.149 0.000 1.112 173 S HN 0.779 nan 8.310 nan 0.000 0.466 174 D N 1.955 122.415 120.400 0.099 0.000 2.812 174 D HA -0.157 4.483 4.640 0.000 0.000 0.237 174 D C -0.532 175.893 176.300 0.208 0.000 1.162 174 D CA 0.585 54.597 54.000 0.020 0.000 0.740 174 D CB -1.101 39.679 40.800 -0.033 0.000 1.000 174 D HN 0.449 nan 8.370 nan 0.000 0.416 175 I N 1.970 122.681 120.570 0.236 0.000 2.312 175 I HA 0.253 4.423 4.170 0.000 0.000 0.291 175 I C 0.839 177.027 176.117 0.118 0.000 1.031 175 I CA -0.306 61.114 61.300 0.201 0.000 1.293 175 I CB 0.747 38.789 38.000 0.071 0.000 1.403 175 I HN 0.218 nan 8.210 nan 0.000 0.484 176 K N 6.905 127.401 120.400 0.159 0.000 2.495 176 K HA 0.591 4.911 4.320 0.000 0.000 0.268 176 K C -1.587 175.120 176.600 0.179 0.000 1.008 176 K CA -0.769 55.597 56.287 0.132 0.000 0.882 176 K CB 2.748 35.325 32.500 0.129 0.000 1.443 176 K HN 0.299 nan 8.250 nan 0.000 0.447 177 I N 1.840 122.499 120.570 0.149 0.000 2.437 177 I HA 0.356 4.526 4.170 0.000 0.000 0.298 177 I C -0.099 176.176 176.117 0.263 0.000 0.984 177 I CA -0.429 60.985 61.300 0.190 0.000 1.214 177 I CB 1.291 39.314 38.000 0.038 0.000 1.365 177 I HN 0.840 nan 8.210 nan 0.000 0.469 178 T N 1.072 115.834 114.554 0.346 0.000 2.900 178 T HA 0.617 4.967 4.350 0.000 0.000 0.303 178 T C -0.203 174.692 174.700 0.326 0.000 1.142 178 T CA -0.655 61.650 62.100 0.340 0.000 1.007 178 T CB 2.645 71.674 68.868 0.268 0.000 1.156 178 T HN 0.607 nan 8.240 nan 0.000 0.490 179 S N 0.554 116.352 115.700 0.165 0.000 4.383 179 S HA 0.765 5.235 4.470 0.000 0.000 0.216 179 S C -1.235 173.390 174.600 0.042 0.000 1.122 179 S CA -0.483 57.749 58.200 0.054 0.000 1.745 179 S CB 0.845 63.931 63.200 -0.190 0.000 1.094 179 S HN 0.850 nan 8.310 nan 0.000 0.754 180 E N 0.000 120.174 120.200 -0.043 0.000 2.725 180 E HA 0.000 4.350 4.350 0.000 0.000 0.291 180 E CA 0.000 56.385 56.400 -0.026 0.000 0.976 180 E CB 0.000 29.710 29.700 0.016 0.000 0.812 180 E HN 0.000 nan 8.360 nan 0.000 0.440