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 3b5u_1_L DATA FIRST_RESID 1 DATA SEQUENCE DEDETTALVC DNGSGLVKAG FAGDDAPRAV FPSIVGRPRH QGVMVGMGQK DATA SEQUENCE DSYVGDEAQS KRGILTLKYP IEHGIITNWD DMEKIWHHTF YNELRVAPEE DATA SEQUENCE HPTLLTEAPL NPKANREKMT QIMFETFNVP AMYVAIQAVL SLYASGRTTG DATA SEQUENCE IVLDSGDGVT HNVPIYEGYA LPHAIMRLDL AGRDLTDYLM KILTERGYSF DATA SEQUENCE VTTAEREIVR DIKEKLCYVA LDFENEMATA ASSSSLEKSY ELPDGQVITI DATA SEQUENCE GNERFRCPET LFQPSFIGME SAGIHETTYN SIMKCDIDIR KDLYANNVMS DATA SEQUENCE GGTTMYPGIA DRMQKEITAL APSTMKIKII APPERKYSVW IGGSILASLS DATA SEQUENCE TFQQMWITKQ EYDEAGPSIV HRKCF 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.299 176.300 -0.002 0.000 2.045 1 D CA 0.000 54.004 54.000 0.006 0.000 0.868 1 D CB 0.000 40.795 40.800 -0.008 0.000 0.688 2 E N 1.537 121.725 120.200 -0.020 0.000 2.279 2 E HA -0.235 4.053 4.350 -0.103 0.000 0.205 2 E C 0.758 177.319 176.600 -0.065 0.000 1.028 2 E CA 2.006 58.376 56.400 -0.050 0.000 0.830 2 E CB -0.079 29.594 29.700 -0.044 0.000 0.736 2 E HN 0.413 nan 8.360 nan 0.000 0.478 3 D N -0.112 120.279 120.400 -0.016 0.000 3.050 3 D HA -0.086 4.492 4.640 -0.103 0.000 0.281 3 D C 1.803 178.154 176.300 0.086 0.000 1.246 3 D CA 0.632 54.631 54.000 -0.002 0.000 1.073 3 D CB 0.075 40.901 40.800 0.044 0.000 1.382 3 D HN 0.116 nan 8.370 nan 0.000 0.433 4 E N 0.564 120.832 120.200 0.114 0.000 2.072 4 E HA -0.133 4.155 4.350 -0.103 0.000 0.191 4 E C 1.538 178.222 176.600 0.139 0.000 0.985 4 E CA 2.028 58.517 56.400 0.148 0.000 0.801 4 E CB -0.789 28.980 29.700 0.116 0.000 0.750 4 E HN 0.402 nan 8.360 nan 0.000 0.452 5 T N -1.950 112.672 114.554 0.114 0.000 3.054 5 T HA 0.106 4.394 4.350 -0.103 0.000 0.255 5 T C 1.678 176.513 174.700 0.225 0.000 1.035 5 T CA 0.595 62.774 62.100 0.132 0.000 0.941 5 T CB -0.166 68.730 68.868 0.046 0.000 1.026 5 T HN 0.244 nan 8.240 nan 0.000 0.533 6 T N 0.595 115.284 114.554 0.224 0.000 2.942 6 T HA 0.356 4.644 4.350 -0.103 0.000 0.265 6 T C 1.263 176.251 174.700 0.481 0.000 1.062 6 T CA 0.303 62.641 62.100 0.397 0.000 1.139 6 T CB -0.665 68.262 68.868 0.099 0.000 0.883 6 T HN 0.590 nan 8.240 nan 0.000 0.468 7 A N 1.920 124.888 122.820 0.247 0.000 2.567 7 A HA 0.477 4.735 4.320 -0.103 0.000 0.240 7 A C 0.267 177.950 177.584 0.165 0.000 1.053 7 A CA -0.191 51.942 52.037 0.161 0.000 0.755 7 A CB -0.424 18.727 19.000 0.252 0.000 0.978 7 A HN 0.598 nan 8.150 nan 0.000 0.507 8 L N 2.627 123.861 121.223 0.018 0.000 2.379 8 L HA 0.599 4.877 4.340 -0.103 0.000 0.269 8 L C -0.355 176.519 176.870 0.006 0.000 1.084 8 L CA -0.745 54.032 54.840 -0.104 0.000 0.802 8 L CB 1.476 43.419 42.059 -0.194 0.000 1.175 8 L HN 0.434 nan 8.230 nan 0.000 0.448 9 V N 0.791 120.724 119.914 0.032 0.000 2.709 9 V HA 0.332 4.390 4.120 -0.103 0.000 0.308 9 V C -0.830 175.415 176.094 0.252 0.000 1.062 9 V CA -0.598 61.709 62.300 0.010 0.000 0.901 9 V CB 1.994 33.566 31.823 -0.418 0.000 1.003 9 V HN 0.892 nan 8.190 nan 0.000 0.425 10 C N 3.648 123.055 119.300 0.179 0.000 3.362 10 C HA 0.399 4.798 4.460 -0.103 0.000 0.276 10 C C -0.177 174.918 174.990 0.175 0.000 1.102 10 C CA -0.801 58.330 59.018 0.188 0.000 1.361 10 C CB -0.755 27.002 27.740 0.029 0.000 1.822 10 C HN 1.042 nan 8.230 nan 0.000 0.538 11 D N 3.472 124.042 120.400 0.283 0.000 2.349 11 D HA 0.033 4.611 4.640 -0.103 0.000 0.266 11 D C 0.409 176.771 176.300 0.104 0.000 1.293 11 D CA 0.679 54.795 54.000 0.193 0.000 0.926 11 D CB 0.572 41.522 40.800 0.249 0.000 1.090 11 D HN 0.552 nan 8.370 nan 0.000 0.502 12 N N 3.697 122.463 118.700 0.110 0.000 2.434 12 N HA 0.156 4.835 4.740 -0.103 0.000 0.273 12 N C 0.290 175.814 175.510 0.023 0.000 1.210 12 N CA 0.017 53.116 53.050 0.082 0.000 0.992 12 N CB 1.041 39.626 38.487 0.165 0.000 1.355 12 N HN 0.471 nan 8.380 nan 0.000 0.495 13 G N -0.064 108.721 108.800 -0.024 0.000 2.504 13 G HA2 0.155 4.053 3.960 -0.103 0.000 0.288 13 G HA3 0.155 4.053 3.960 -0.103 0.000 0.288 13 G C 0.686 175.550 174.900 -0.059 0.000 1.182 13 G CA -0.597 44.484 45.100 -0.031 0.000 0.894 13 G HN 0.412 nan 8.290 nan 0.000 0.521 14 S N -0.331 115.341 115.700 -0.047 0.000 2.743 14 S HA 0.406 4.815 4.470 -0.103 0.000 0.230 14 S C 1.178 175.738 174.600 -0.067 0.000 0.950 14 S CA 0.281 58.441 58.200 -0.067 0.000 0.976 14 S CB 0.177 63.340 63.200 -0.061 0.000 0.779 14 S HN 1.157 nan 8.310 nan 0.000 0.487 15 G N 0.701 109.461 108.800 -0.066 0.000 3.686 15 G HA2 0.296 4.194 3.960 -0.103 0.000 0.132 15 G HA3 0.296 4.194 3.960 -0.103 0.000 0.132 15 G C -0.692 174.148 174.900 -0.100 0.000 1.319 15 G CA -0.361 44.709 45.100 -0.050 0.000 1.060 15 G HN 0.273 nan 8.290 nan 0.000 0.487 16 L N 1.751 122.905 121.223 -0.115 0.000 2.330 16 L HA 0.749 5.027 4.340 -0.103 0.000 0.271 16 L C 0.087 176.813 176.870 -0.239 0.000 1.013 16 L CA -0.854 53.879 54.840 -0.178 0.000 0.816 16 L CB 1.508 43.504 42.059 -0.105 0.000 1.287 16 L HN 0.078 nan 8.230 nan 0.000 0.435 17 V N 1.782 121.427 119.914 -0.449 0.000 2.644 17 V HA 0.416 4.474 4.120 -0.103 0.000 0.295 17 V C -0.054 175.881 176.094 -0.266 0.000 1.053 17 V CA -0.743 61.310 62.300 -0.411 0.000 0.987 17 V CB 1.825 33.180 31.823 -0.780 0.000 1.006 17 V HN 0.636 nan 8.190 nan 0.000 0.472 18 K N 2.625 122.943 120.400 -0.137 0.000 2.502 18 K HA 0.789 5.047 4.320 -0.103 0.000 0.254 18 K C -0.635 175.870 176.600 -0.159 0.000 0.947 18 K CA 0.031 56.180 56.287 -0.229 0.000 0.834 18 K CB 1.941 34.314 32.500 -0.211 0.000 1.112 18 K HN 0.920 nan 8.250 nan 0.000 0.427 19 A N 1.753 124.446 122.820 -0.213 0.000 2.485 19 A HA 0.983 5.241 4.320 -0.103 0.000 0.292 19 A C -0.301 177.298 177.584 0.024 0.000 1.147 19 A CA -0.190 51.877 52.037 0.050 0.000 0.750 19 A CB 1.727 20.744 19.000 0.029 0.000 1.331 19 A HN 0.752 nan 8.150 nan 0.000 0.419 20 G N -1.150 107.782 108.800 0.220 0.000 2.455 20 G HA2 0.469 4.367 3.960 -0.103 0.000 0.223 20 G HA3 0.469 4.367 3.960 -0.103 0.000 0.223 20 G C -1.201 173.712 174.900 0.021 0.000 1.226 20 G CA -0.482 44.724 45.100 0.177 0.000 0.948 20 G HN 0.722 nan 8.290 nan 0.000 0.478 21 F N 0.817 120.937 119.950 0.283 0.000 2.611 21 F HA 0.794 5.259 4.527 -0.102 0.000 0.374 21 F C 0.903 176.769 175.800 0.110 0.000 1.110 21 F CA -0.154 57.939 58.000 0.156 0.000 1.090 21 F CB 1.768 40.826 39.000 0.098 0.000 1.388 21 F HN 0.642 nan 8.300 nan 0.000 0.501 22 A N -0.108 122.865 122.820 0.255 0.000 2.301 22 A HA 0.588 4.847 4.320 -0.103 0.000 0.312 22 A C 0.659 178.313 177.584 0.117 0.000 1.182 22 A CA 0.367 52.452 52.037 0.081 0.000 0.826 22 A CB 0.085 19.129 19.000 0.073 0.000 1.134 22 A HN 1.339 nan 8.150 nan 0.000 0.501 23 G N 1.504 110.340 108.800 0.060 0.000 2.391 23 G HA2 -0.152 3.747 3.960 -0.103 0.000 0.204 23 G HA3 -0.152 3.747 3.960 -0.103 0.000 0.204 23 G C -0.181 174.779 174.900 0.100 0.000 1.012 23 G CA 0.043 45.182 45.100 0.065 0.000 0.651 23 G HN 0.726 nan 8.290 nan 0.000 0.494 24 D N 1.468 121.982 120.400 0.190 0.000 2.390 24 D HA 0.371 4.950 4.640 -0.103 0.000 0.249 24 D C 0.762 177.243 176.300 0.301 0.000 1.144 24 D CA 0.176 54.324 54.000 0.246 0.000 0.880 24 D CB 1.247 42.249 40.800 0.337 0.000 1.182 24 D HN 0.356 nan 8.370 nan 0.000 0.451 25 D N 0.947 121.464 120.400 0.195 0.000 2.144 25 D HA -0.021 4.557 4.640 -0.103 0.000 0.200 25 D C 0.506 176.943 176.300 0.228 0.000 0.978 25 D CA 0.919 55.031 54.000 0.185 0.000 0.833 25 D CB 0.259 41.122 40.800 0.105 0.000 0.961 25 D HN 0.407 nan 8.370 nan 0.000 0.470 26 A N 0.520 123.396 122.820 0.094 0.000 2.350 26 A HA 0.530 4.788 4.320 -0.103 0.000 0.324 26 A C -2.508 174.752 177.584 -0.541 0.000 1.118 26 A CA -1.569 50.354 52.037 -0.190 0.000 0.783 26 A CB 0.975 19.889 19.000 -0.143 0.000 1.236 26 A HN -0.135 nan 8.150 nan 0.000 0.457 27 P HA 0.129 nan 4.420 nan 0.000 0.268 27 P C 0.089 177.004 177.300 -0.641 0.000 1.204 27 P CA 0.005 62.214 63.100 -1.486 0.000 0.768 27 P CB 1.119 31.764 31.700 -1.758 0.000 0.842 28 R N 3.008 123.283 120.500 -0.375 0.000 2.100 28 R HA 0.169 4.447 4.340 -0.103 0.000 0.220 28 R C 0.588 176.822 176.300 -0.109 0.000 1.091 28 R CA 1.096 57.124 56.100 -0.120 0.000 0.986 28 R CB -0.380 29.968 30.300 0.080 0.000 0.888 28 R HN 0.621 nan 8.270 nan 0.000 0.444 29 A N 0.123 122.867 122.820 -0.126 0.000 2.318 29 A HA 0.619 4.878 4.320 -0.103 0.000 0.317 29 A C -1.335 176.245 177.584 -0.007 0.000 1.159 29 A CA -0.613 51.420 52.037 -0.006 0.000 0.799 29 A CB 1.650 20.701 19.000 0.086 0.000 1.194 29 A HN 0.019 nan 8.150 nan 0.000 0.479 30 V N 3.913 123.874 119.914 0.079 0.000 2.447 30 V HA 0.620 4.678 4.120 -0.103 0.000 0.292 30 V C -0.932 175.293 176.094 0.219 0.000 1.021 30 V CA -0.300 62.034 62.300 0.058 0.000 0.850 30 V CB 0.271 32.103 31.823 0.015 0.000 1.005 30 V HN 0.862 nan 8.190 nan 0.000 0.426 31 F N 4.421 124.366 119.950 -0.009 0.000 2.613 31 F HA 0.930 5.395 4.527 -0.102 0.000 0.310 31 F C -2.959 172.830 175.800 -0.019 0.000 1.085 31 F CA -2.798 55.204 58.000 0.003 0.000 0.945 31 F CB 1.898 40.928 39.000 0.050 0.000 1.298 31 F HN 0.244 nan 8.300 nan 0.000 0.455 32 P HA 0.119 nan 4.420 nan 0.000 0.274 32 P C -0.821 176.405 177.300 -0.124 0.000 1.231 32 P CA -0.341 62.708 63.100 -0.087 0.000 0.790 32 P CB 1.365 33.043 31.700 -0.036 0.000 0.951 33 S N 2.595 118.173 115.700 -0.204 0.000 2.955 33 S HA 0.362 4.770 4.470 -0.103 0.000 0.294 33 S C 0.191 174.628 174.600 -0.271 0.000 1.198 33 S CA -0.326 57.744 58.200 -0.217 0.000 1.008 33 S CB -0.730 62.332 63.200 -0.230 0.000 1.279 33 S HN 0.247 nan 8.310 nan 0.000 0.508 34 I N 2.679 123.118 120.570 -0.217 0.000 2.534 34 I HA 0.405 4.513 4.170 -0.103 0.000 0.288 34 I C -0.670 175.339 176.117 -0.180 0.000 1.077 34 I CA -0.762 60.358 61.300 -0.300 0.000 1.051 34 I CB 1.861 39.720 38.000 -0.235 0.000 1.234 34 I HN 0.112 nan 8.210 nan 0.000 0.425 35 V N 4.674 124.475 119.914 -0.189 0.000 2.409 35 V HA 0.723 4.782 4.120 -0.103 0.000 0.290 35 V C 0.417 176.463 176.094 -0.081 0.000 1.017 35 V CA -0.508 61.725 62.300 -0.112 0.000 0.841 35 V CB 1.787 33.542 31.823 -0.112 0.000 1.003 35 V HN 0.913 nan 8.190 nan 0.000 0.426 36 G N 4.090 112.880 108.800 -0.017 0.000 2.379 36 G HA2 0.733 4.631 3.960 -0.103 0.000 0.327 36 G HA3 0.733 4.631 3.960 -0.103 0.000 0.327 36 G C -0.731 174.203 174.900 0.057 0.000 1.145 36 G CA -0.746 44.368 45.100 0.022 0.000 0.905 36 G HN 0.590 nan 8.290 nan 0.000 0.466 37 R N 2.488 123.009 120.500 0.034 0.000 2.534 37 R HA 0.414 4.692 4.340 -0.103 0.000 0.301 37 R C -2.474 173.850 176.300 0.040 0.000 0.961 37 R CA -1.674 54.444 56.100 0.030 0.000 0.871 37 R CB 2.926 33.222 30.300 -0.006 0.000 1.170 37 R HN 0.402 nan 8.270 nan 0.000 0.446 38 P HA 0.037 nan 4.420 nan 0.000 0.269 38 P C -0.442 176.848 177.300 -0.018 0.000 1.215 38 P CA -0.075 63.056 63.100 0.052 0.000 0.780 38 P CB 0.951 32.705 31.700 0.090 0.000 0.898 39 R N 0.329 120.804 120.500 -0.041 0.000 2.362 39 R HA 0.175 4.454 4.340 -0.103 0.000 0.227 39 R C 0.048 176.060 176.300 -0.481 0.000 0.905 39 R CA 0.136 56.127 56.100 -0.183 0.000 1.067 39 R CB 0.046 30.275 30.300 -0.118 0.000 1.078 39 R HN 0.686 nan 8.270 nan 0.000 0.516 40 H N -0.878 118.205 119.070 0.021 0.000 3.064 40 H HA 0.141 4.635 4.556 -0.103 0.000 0.352 40 H C -0.917 174.424 175.328 0.021 0.000 1.260 40 H CA -0.891 55.168 56.048 0.018 0.000 1.160 40 H CB 1.112 30.883 29.762 0.014 0.000 1.879 40 H HN -0.225 nan 8.280 nan 0.000 0.544 41 Q N 1.411 121.304 119.800 0.156 0.000 2.262 41 Q HA 0.443 4.721 4.340 -0.103 0.000 0.272 41 Q C 0.159 176.217 176.000 0.097 0.000 1.076 41 Q CA 0.264 56.125 55.803 0.097 0.000 0.905 41 Q CB 0.656 29.438 28.738 0.074 0.000 1.182 41 Q HN 0.860 nan 8.270 nan 0.000 0.390 42 G N 0.183 109.028 108.800 0.076 0.000 2.596 42 G HA2 0.425 4.324 3.960 -0.103 0.000 0.296 42 G HA3 0.425 4.324 3.960 -0.103 0.000 0.296 42 G C -1.062 173.874 174.900 0.059 0.000 1.513 42 G CA -0.479 44.658 45.100 0.062 0.000 0.851 42 G HN 0.446 nan 8.290 nan 0.000 0.548 43 V N -0.187 119.754 119.914 0.046 0.000 2.732 43 V HA 0.866 4.924 4.120 -0.103 0.000 0.310 43 V C 0.375 176.499 176.094 0.050 0.000 1.053 43 V CA -1.282 61.047 62.300 0.047 0.000 0.957 43 V CB 1.742 33.585 31.823 0.034 0.000 1.018 43 V HN 0.736 nan 8.190 nan 0.000 0.452 44 M N 2.140 121.777 119.600 0.062 0.000 2.283 44 M HA 0.402 4.820 4.480 -0.103 0.000 0.314 44 M C 0.023 176.346 176.300 0.039 0.000 1.153 44 M CA -0.739 54.593 55.300 0.054 0.000 1.084 44 M CB 1.189 33.837 32.600 0.080 0.000 1.468 44 M HN 0.543 nan 8.290 nan 0.000 0.474 45 V N 2.378 122.309 119.914 0.029 0.000 2.382 45 V HA 0.317 4.375 4.120 -0.103 0.000 0.250 45 V C 1.279 177.387 176.094 0.024 0.000 1.069 45 V CA 1.187 63.500 62.300 0.022 0.000 1.130 45 V CB -1.090 30.743 31.823 0.016 0.000 1.165 45 V HN 1.188 nan 8.190 nan 0.000 0.483 46 G N 4.233 113.047 108.800 0.024 0.000 2.259 46 G HA2 -0.173 3.725 3.960 -0.103 0.000 0.217 46 G HA3 -0.173 3.725 3.960 -0.103 0.000 0.217 46 G C 0.041 174.957 174.900 0.026 0.000 1.001 46 G CA -0.390 44.724 45.100 0.022 0.000 0.627 46 G HN 0.433 nan 8.290 nan 0.000 0.501 47 M N 2.037 121.658 119.600 0.035 0.000 2.167 47 M HA 0.575 4.994 4.480 -0.103 0.000 0.333 47 M C 1.027 177.351 176.300 0.039 0.000 1.030 47 M CA -0.561 54.762 55.300 0.039 0.000 0.963 47 M CB 0.647 33.282 32.600 0.058 0.000 1.589 47 M HN 0.295 nan 8.290 nan 0.000 0.431 48 G N 1.642 110.457 108.800 0.025 0.000 2.516 48 G HA2 0.206 4.104 3.960 -0.103 0.000 0.276 48 G HA3 0.206 4.104 3.960 -0.103 0.000 0.276 48 G C -0.270 174.642 174.900 0.019 0.000 1.390 48 G CA -0.336 44.776 45.100 0.021 0.000 1.050 48 G HN 0.636 nan 8.290 nan 0.000 0.519 49 Q N 0.204 120.012 119.800 0.013 0.000 2.364 49 Q HA 0.130 4.408 4.340 -0.103 0.000 0.263 49 Q C 0.124 176.112 176.000 -0.019 0.000 1.276 49 Q CA 0.725 56.533 55.803 0.009 0.000 0.923 49 Q CB -0.359 28.384 28.738 0.008 0.000 1.477 49 Q HN 0.282 nan 8.270 nan 0.000 0.484 50 K N 1.854 122.231 120.400 -0.038 0.000 2.118 50 K HA 0.081 4.339 4.320 -0.103 0.000 0.267 50 K C 0.470 177.001 176.600 -0.115 0.000 0.991 50 K CA -0.232 55.987 56.287 -0.113 0.000 0.916 50 K CB 1.000 33.362 32.500 -0.231 0.000 1.041 50 K HN 0.628 nan 8.250 nan 0.000 0.455 51 D N -0.023 120.299 120.400 -0.130 0.000 2.354 51 D HA -0.054 4.524 4.640 -0.103 0.000 0.209 51 D C -0.137 176.096 176.300 -0.111 0.000 1.015 51 D CA 0.182 54.126 54.000 -0.094 0.000 0.867 51 D CB 0.434 41.187 40.800 -0.079 0.000 0.933 51 D HN 0.369 nan 8.370 nan 0.000 0.520 52 S N -1.541 114.026 115.700 -0.222 0.000 2.611 52 S HA 0.586 4.994 4.470 -0.103 0.000 0.268 52 S C -1.572 172.746 174.600 -0.471 0.000 1.156 52 S CA -1.006 57.073 58.200 -0.202 0.000 0.817 52 S CB 1.263 64.387 63.200 -0.128 0.000 1.122 52 S HN 0.113 nan 8.310 nan 0.000 0.466 53 Y N -0.774 119.482 120.300 -0.073 0.000 2.504 53 Y HA 0.706 5.194 4.550 -0.104 0.000 0.344 53 Y C -0.801 175.009 175.900 -0.151 0.000 1.023 53 Y CA -0.896 57.144 58.100 -0.100 0.000 1.020 53 Y CB 2.407 40.818 38.460 -0.081 0.000 1.282 53 Y HN 0.686 nan 8.280 nan 0.000 0.454 54 V N 2.316 122.152 119.914 -0.130 0.000 2.638 54 V HA 0.812 4.870 4.120 -0.103 0.000 0.306 54 V C 0.376 176.318 176.094 -0.252 0.000 1.052 54 V CA -0.188 61.976 62.300 -0.227 0.000 0.885 54 V CB 1.079 32.680 31.823 -0.369 0.000 0.999 54 V HN 1.127 nan 8.190 nan 0.000 0.424 55 G N 3.964 112.737 108.800 -0.045 0.000 2.527 55 G HA2 -0.242 3.656 3.960 -0.103 0.000 0.268 55 G HA3 -0.242 3.656 3.960 -0.103 0.000 0.268 55 G C 0.518 175.424 174.900 0.011 0.000 1.175 55 G CA 0.576 45.718 45.100 0.070 0.000 0.962 55 G HN 0.620 nan 8.290 nan 0.000 0.560 56 D N 0.735 121.157 120.400 0.036 0.000 2.117 56 D HA -0.076 4.503 4.640 -0.103 0.000 0.197 56 D C 2.200 178.494 176.300 -0.009 0.000 0.987 56 D CA 1.534 55.547 54.000 0.022 0.000 0.829 56 D CB -0.197 40.628 40.800 0.042 0.000 0.961 56 D HN 0.633 nan 8.370 nan 0.000 0.460 57 E N 0.666 120.867 120.200 0.001 0.000 2.130 57 E HA -0.177 4.112 4.350 -0.103 0.000 0.196 57 E C 2.074 178.594 176.600 -0.134 0.000 0.998 57 E CA 0.899 57.279 56.400 -0.032 0.000 0.806 57 E CB -0.016 29.749 29.700 0.109 0.000 0.738 57 E HN 0.196 nan 8.360 nan 0.000 0.459 58 A N 0.840 123.627 122.820 -0.056 0.000 1.929 58 A HA -0.159 4.100 4.320 -0.103 0.000 0.216 58 A C 2.093 179.623 177.584 -0.091 0.000 1.176 58 A CA 0.809 52.800 52.037 -0.076 0.000 0.628 58 A CB -0.156 18.837 19.000 -0.012 0.000 0.816 58 A HN 0.081 nan 8.150 nan 0.000 0.444 59 Q N 0.617 120.377 119.800 -0.067 0.000 2.020 59 Q HA -0.156 4.123 4.340 -0.103 0.000 0.202 59 Q C 2.588 178.555 176.000 -0.056 0.000 0.982 59 Q CA 2.221 57.993 55.803 -0.051 0.000 0.838 59 Q CB -0.624 28.095 28.738 -0.031 0.000 0.899 59 Q HN 0.798 nan 8.270 nan 0.000 0.423 60 S N 0.043 115.703 115.700 -0.067 0.000 2.402 60 S HA -0.066 4.342 4.470 -0.103 0.000 0.229 60 S C 1.466 176.001 174.600 -0.108 0.000 1.021 60 S CA 0.969 59.125 58.200 -0.074 0.000 0.974 60 S CB -0.064 63.095 63.200 -0.067 0.000 0.800 60 S HN 0.259 nan 8.310 nan 0.000 0.484 61 K N 0.790 121.088 120.400 -0.170 0.000 2.373 61 K HA 0.292 4.550 4.320 -0.103 0.000 0.202 61 K C 1.744 178.247 176.600 -0.161 0.000 1.025 61 K CA -0.282 55.873 56.287 -0.220 0.000 1.115 61 K CB 0.099 32.339 32.500 -0.433 0.000 0.858 61 K HN 0.331 nan 8.250 nan 0.000 0.525 62 R N 1.378 121.816 120.500 -0.104 0.000 2.270 62 R HA -0.301 3.977 4.340 -0.103 0.000 0.260 62 R C 1.818 178.095 176.300 -0.038 0.000 1.127 62 R CA 2.355 58.421 56.100 -0.056 0.000 0.969 62 R CB -0.915 29.364 30.300 -0.035 0.000 0.918 62 R HN 0.369 nan 8.270 nan 0.000 0.455 63 G N 1.634 110.410 108.800 -0.040 0.000 2.476 63 G HA2 -0.287 3.611 3.960 -0.103 0.000 0.218 63 G HA3 -0.287 3.611 3.960 -0.103 0.000 0.218 63 G C 1.609 176.500 174.900 -0.014 0.000 1.164 63 G CA 1.383 46.470 45.100 -0.022 0.000 0.768 63 G HN 0.621 nan 8.290 nan 0.000 0.560 64 I N -1.275 119.274 120.570 -0.034 0.000 2.454 64 I HA 0.145 4.254 4.170 -0.103 0.000 0.254 64 I C 1.081 177.204 176.117 0.011 0.000 1.156 64 I CA 0.423 61.720 61.300 -0.005 0.000 1.433 64 I CB -0.367 37.624 38.000 -0.015 0.000 1.082 64 I HN 0.020 nan 8.210 nan 0.000 0.432 65 L N 0.651 121.871 121.223 -0.005 0.000 2.492 65 L HA 0.480 4.758 4.340 -0.103 0.000 0.263 65 L C 0.318 177.190 176.870 0.003 0.000 1.062 65 L CA -0.875 53.971 54.840 0.009 0.000 0.817 65 L CB 1.296 43.361 42.059 0.011 0.000 1.441 65 L HN 0.083 nan 8.230 nan 0.000 0.493 66 T N -0.570 113.985 114.554 0.002 0.000 2.867 66 T HA 0.680 4.968 4.350 -0.103 0.000 0.282 66 T C -0.523 174.176 174.700 -0.001 0.000 1.000 66 T CA -0.699 61.402 62.100 0.003 0.000 1.042 66 T CB 1.124 69.992 68.868 -0.000 0.000 0.973 66 T HN 0.277 nan 8.240 nan 0.000 0.465 67 L N 2.643 123.868 121.223 0.003 0.000 2.313 67 L HA 0.562 4.841 4.340 -0.103 0.000 0.283 67 L C 0.275 177.136 176.870 -0.015 0.000 1.013 67 L CA -1.198 53.621 54.840 -0.035 0.000 0.816 67 L CB 1.519 43.551 42.059 -0.044 0.000 1.236 67 L HN 0.482 nan 8.230 nan 0.000 0.419 68 K N 1.855 122.209 120.400 -0.077 0.000 2.168 68 K HA 0.439 4.697 4.320 -0.103 0.000 0.239 68 K C -1.122 175.382 176.600 -0.160 0.000 0.999 68 K CA -0.636 55.635 56.287 -0.026 0.000 0.900 68 K CB 1.510 33.984 32.500 -0.043 0.000 1.111 68 K HN 0.315 nan 8.250 nan 0.000 0.452 69 Y N 1.502 121.758 120.300 -0.073 0.000 2.658 69 Y HA 0.177 4.729 4.550 0.005 0.000 0.362 69 Y C -1.464 174.362 175.900 -0.124 0.000 1.017 69 Y CA -1.784 56.257 58.100 -0.099 0.000 1.134 69 Y CB 0.914 39.314 38.460 -0.099 0.000 1.144 69 Y HN 0.445 nan 8.280 nan 0.000 0.655 70 P HA -0.069 nan 4.420 nan 0.000 0.228 70 P C 0.261 177.441 177.300 -0.201 0.000 1.151 70 P CA 1.321 64.327 63.100 -0.157 0.000 0.770 70 P CB 0.581 32.150 31.700 -0.218 0.000 0.786 71 I N 0.354 120.827 120.570 -0.162 0.000 2.779 71 I HA 0.242 4.350 4.170 -0.103 0.000 0.294 71 I C 0.279 176.334 176.117 -0.103 0.000 1.241 71 I CA -0.476 60.724 61.300 -0.166 0.000 1.069 71 I CB 0.335 38.230 38.000 -0.175 0.000 1.772 71 I HN -0.249 nan 8.210 nan 0.000 0.582 72 E N 4.121 124.278 120.200 -0.071 0.000 2.194 72 E HA 0.182 4.471 4.350 -0.103 0.000 0.284 72 E C -0.179 176.431 176.600 0.016 0.000 1.035 72 E CA -0.324 56.029 56.400 -0.077 0.000 0.836 72 E CB 0.488 30.194 29.700 0.009 0.000 1.070 72 E HN 0.376 nan 8.360 nan 0.000 0.401 73 H N 2.251 121.317 119.070 -0.007 0.000 2.819 73 H HA -0.214 4.263 4.556 -0.133 0.000 0.315 73 H C 0.986 176.331 175.328 0.029 0.000 1.242 73 H CA 0.864 56.911 56.048 -0.001 0.000 1.157 73 H CB -1.338 28.413 29.762 -0.017 0.000 1.451 73 H HN 1.024 nan 8.280 nan 0.000 0.430 74 G N -0.943 107.886 108.800 0.048 0.000 2.254 74 G HA2 -0.282 3.617 3.960 -0.103 0.000 0.225 74 G HA3 -0.282 3.617 3.960 -0.103 0.000 0.225 74 G C 0.061 174.981 174.900 0.033 0.000 1.003 74 G CA 0.173 45.311 45.100 0.062 0.000 0.622 74 G HN 0.422 nan 8.290 nan 0.000 0.507 75 I N 1.004 121.586 120.570 0.020 0.000 2.646 75 I HA 0.568 4.676 4.170 -0.103 0.000 0.299 75 I C 0.406 176.473 176.117 -0.084 0.000 1.036 75 I CA -1.522 59.778 61.300 -0.000 0.000 1.074 75 I CB 1.770 39.793 38.000 0.039 0.000 1.258 75 I HN 0.034 nan 8.210 nan 0.000 0.430 76 I N 4.125 124.594 120.570 -0.169 0.000 2.483 76 I HA 0.066 4.174 4.170 -0.103 0.000 0.291 76 I C 0.877 176.757 176.117 -0.395 0.000 1.112 76 I CA 0.276 61.317 61.300 -0.431 0.000 1.350 76 I CB 0.296 37.777 38.000 -0.866 0.000 1.419 76 I HN 0.756 nan 8.210 nan 0.000 0.523 77 T N 3.968 118.344 114.554 -0.296 0.000 2.978 77 T HA -0.053 4.235 4.350 -0.103 0.000 0.262 77 T C 0.824 175.395 174.700 -0.215 0.000 1.063 77 T CA 0.806 62.806 62.100 -0.167 0.000 1.140 77 T CB -0.114 68.707 68.868 -0.079 0.000 0.886 77 T HN 0.620 nan 8.240 nan 0.000 0.470 78 N N -0.930 117.545 118.700 -0.375 0.000 2.430 78 N HA 0.103 4.781 4.740 -0.103 0.000 0.290 78 N C -0.943 174.343 175.510 -0.373 0.000 1.063 78 N CA -0.375 52.526 53.050 -0.247 0.000 0.883 78 N CB 1.362 39.776 38.487 -0.122 0.000 1.465 78 N HN 0.143 nan 8.380 nan 0.000 0.493 79 W N 1.619 122.896 121.300 -0.038 0.000 2.640 79 W HA 0.057 4.661 4.660 -0.094 0.000 0.268 79 W C 1.585 178.077 176.519 -0.046 0.000 1.263 79 W CA 0.257 57.575 57.345 -0.044 0.000 1.344 79 W CB 0.396 29.862 29.460 0.011 0.000 1.093 79 W HN 0.640 nan 8.180 nan 0.000 0.603 80 D N -0.807 119.676 120.400 0.138 0.000 2.162 80 D HA -0.155 4.423 4.640 -0.103 0.000 0.203 80 D C 1.321 177.622 176.300 0.001 0.000 0.967 80 D CA 1.284 55.327 54.000 0.072 0.000 0.840 80 D CB -0.786 40.045 40.800 0.052 0.000 0.972 80 D HN -0.082 nan 8.370 nan 0.000 0.482 81 D N 0.033 120.403 120.400 -0.050 0.000 2.092 81 D HA -0.162 4.416 4.640 -0.103 0.000 0.193 81 D C 1.864 178.069 176.300 -0.157 0.000 0.994 81 D CA 0.970 54.909 54.000 -0.101 0.000 0.828 81 D CB -0.343 40.378 40.800 -0.133 0.000 0.963 81 D HN 0.110 nan 8.370 nan 0.000 0.450 82 M N 0.916 120.359 119.600 -0.262 0.000 2.108 82 M HA -0.170 4.248 4.480 -0.103 0.000 0.261 82 M C 1.873 177.929 176.300 -0.406 0.000 1.066 82 M CA 1.574 56.578 55.300 -0.494 0.000 1.107 82 M CB -0.259 31.901 32.600 -0.733 0.000 1.356 82 M HN 0.012 nan 8.290 nan 0.000 0.406 83 E N -0.465 119.711 120.200 -0.039 0.000 2.077 83 E HA -0.252 4.036 4.350 -0.103 0.000 0.193 83 E C 1.907 178.700 176.600 0.321 0.000 0.989 83 E CA 1.439 58.009 56.400 0.284 0.000 0.800 83 E CB -0.027 29.833 29.700 0.267 0.000 0.746 83 E HN 0.531 nan 8.360 nan 0.000 0.452 84 K N 0.218 120.693 120.400 0.126 0.000 2.074 84 K HA -0.174 4.084 4.320 -0.103 0.000 0.209 84 K C 2.204 178.897 176.600 0.154 0.000 1.048 84 K CA 1.610 57.964 56.287 0.113 0.000 0.926 84 K CB -0.184 32.320 32.500 0.007 0.000 0.713 84 K HN 0.251 nan 8.250 nan 0.000 0.444 85 I N -0.377 120.215 120.570 0.037 0.000 2.142 85 I HA -0.282 3.826 4.170 -0.103 0.000 0.240 85 I C 2.141 178.363 176.117 0.175 0.000 1.078 85 I CA 1.155 62.500 61.300 0.074 0.000 1.343 85 I CB -0.382 37.557 38.000 -0.101 0.000 1.046 85 I HN 0.305 nan 8.210 nan 0.000 0.405 86 W N 0.681 122.024 121.300 0.072 0.000 2.374 86 W HA -0.173 4.428 4.660 -0.099 0.000 0.288 86 W C 2.623 178.910 176.519 -0.386 0.000 1.218 86 W CA 1.239 58.408 57.345 -0.293 0.000 1.245 86 W CB -1.435 27.826 29.460 -0.332 0.000 1.126 86 W HN 0.319 nan 8.180 nan 0.000 0.545 87 H N -1.299 117.954 119.070 0.304 0.000 2.319 87 H HA -0.232 4.261 4.556 -0.104 0.000 0.299 87 H C 2.195 177.673 175.328 0.250 0.000 1.092 87 H CA 2.681 58.995 56.048 0.444 0.000 1.302 87 H CB -0.393 29.601 29.762 0.387 0.000 1.373 87 H HN 0.098 nan 8.280 nan 0.000 0.497 88 H N -0.961 118.181 119.070 0.120 0.000 2.387 88 H HA -0.080 4.415 4.556 -0.101 0.000 0.299 88 H C 2.018 177.193 175.328 -0.255 0.000 1.090 88 H CA 2.028 58.023 56.048 -0.087 0.000 1.332 88 H CB -0.164 29.487 29.762 -0.186 0.000 1.386 88 H HN 0.327 nan 8.280 nan 0.000 0.516 89 T N -0.174 114.230 114.554 -0.249 0.000 2.746 89 T HA -0.139 4.149 4.350 -0.103 0.000 0.267 89 T C 1.574 175.959 174.700 -0.524 0.000 1.039 89 T CA 1.783 63.664 62.100 -0.365 0.000 1.142 89 T CB -0.357 68.305 68.868 -0.343 0.000 0.866 89 T HN 0.287 nan 8.240 nan 0.000 0.444 90 F N -0.700 119.141 119.950 -0.182 0.000 2.164 90 F HA 0.182 4.649 4.527 -0.100 0.000 0.287 90 F C 1.876 177.496 175.800 -0.299 0.000 1.086 90 F CA 0.280 58.094 58.000 -0.309 0.000 1.249 90 F CB -0.411 38.315 39.000 -0.456 0.000 1.059 90 F HN 0.035 nan 8.300 nan 0.000 0.490 91 Y N 0.452 120.695 120.300 -0.095 0.000 2.578 91 Y HA 0.014 4.502 4.550 -0.104 0.000 0.297 91 Y C 0.965 176.768 175.900 -0.161 0.000 1.176 91 Y CA 0.658 58.681 58.100 -0.129 0.000 1.315 91 Y CB -0.768 37.554 38.460 -0.229 0.000 1.031 91 Y HN 0.210 nan 8.280 nan 0.000 0.524 92 N N -2.089 116.517 118.700 -0.156 0.000 2.765 92 N HA -0.040 4.638 4.740 -0.103 0.000 0.256 92 N C 1.303 176.603 175.510 -0.350 0.000 0.985 92 N CA 0.043 52.926 53.050 -0.278 0.000 0.980 92 N CB 0.287 38.458 38.487 -0.526 0.000 1.701 92 N HN -0.093 nan 8.380 nan 0.000 0.683 93 E N 1.600 121.481 120.200 -0.531 0.000 2.005 93 E HA 0.035 4.323 4.350 -0.103 0.000 0.191 93 E C 1.883 178.368 176.600 -0.191 0.000 0.987 93 E CA 0.890 57.064 56.400 -0.378 0.000 0.814 93 E CB -0.333 29.098 29.700 -0.448 0.000 0.772 93 E HN 0.272 nan 8.360 nan 0.000 0.453 94 L N 0.113 121.235 121.223 -0.169 0.000 2.465 94 L HA 0.035 4.314 4.340 -0.103 0.000 0.224 94 L C 0.470 177.302 176.870 -0.063 0.000 1.145 94 L CA 0.244 55.020 54.840 -0.108 0.000 0.834 94 L CB -0.242 41.718 42.059 -0.164 0.000 0.944 94 L HN 0.137 nan 8.230 nan 0.000 0.451 95 R N -0.656 119.794 120.500 -0.083 0.000 3.525 95 R HA -0.155 4.123 4.340 -0.103 0.000 0.276 95 R C -0.517 175.757 176.300 -0.043 0.000 1.116 95 R CA 0.735 56.803 56.100 -0.052 0.000 0.745 95 R CB -2.054 28.231 30.300 -0.024 0.000 1.185 95 R HN 0.373 nan 8.270 nan 0.000 0.454 96 V N -4.668 115.187 119.914 -0.098 0.000 3.155 96 V HA 0.963 5.021 4.120 -0.103 0.000 0.313 96 V C -0.001 175.983 176.094 -0.183 0.000 1.162 96 V CA -0.718 61.522 62.300 -0.100 0.000 1.048 96 V CB 2.296 33.985 31.823 -0.223 0.000 1.092 96 V HN 0.116 nan 8.190 nan 0.000 0.447 97 A N 1.853 124.611 122.820 -0.104 0.000 2.276 97 A HA 0.769 5.028 4.320 -0.103 0.000 0.316 97 A C -1.174 176.286 177.584 -0.206 0.000 1.229 97 A CA -1.635 50.288 52.037 -0.190 0.000 0.851 97 A CB 0.731 19.688 19.000 -0.072 0.000 1.165 97 A HN 0.793 nan 8.150 nan 0.000 0.513 98 P HA -0.247 nan 4.420 nan 0.000 0.215 98 P C 0.862 177.996 177.300 -0.278 0.000 1.157 98 P CA 1.589 64.405 63.100 -0.473 0.000 0.874 98 P CB 0.087 31.500 31.700 -0.478 0.000 0.790 99 E N 1.023 121.124 120.200 -0.165 0.000 2.533 99 E HA -0.175 4.113 4.350 -0.103 0.000 0.203 99 E C 0.987 177.498 176.600 -0.148 0.000 1.101 99 E CA 0.851 57.177 56.400 -0.123 0.000 0.894 99 E CB -0.734 28.931 29.700 -0.059 0.000 0.843 99 E HN 0.581 nan 8.360 nan 0.000 0.552 100 E N -0.278 119.804 120.200 -0.196 0.000 2.514 100 E HA 0.112 4.400 4.350 -0.103 0.000 0.215 100 E C 0.128 176.422 176.600 -0.509 0.000 0.946 100 E CA -0.285 55.925 56.400 -0.316 0.000 1.038 100 E CB 0.062 29.564 29.700 -0.330 0.000 1.069 100 E HN 0.185 nan 8.360 nan 0.000 0.503 101 H N 2.765 121.711 119.070 -0.207 0.000 2.792 101 H HA 0.271 4.765 4.556 -0.103 0.000 0.298 101 H C -2.419 172.718 175.328 -0.318 0.000 1.042 101 H CA -2.197 53.719 56.048 -0.219 0.000 1.300 101 H CB 1.271 30.914 29.762 -0.198 0.000 1.431 101 H HN 0.120 nan 8.280 nan 0.000 0.496 102 P HA -0.023 nan 4.420 nan 0.000 0.267 102 P C -0.060 177.058 177.300 -0.303 0.000 1.200 102 P CA 0.051 62.868 63.100 -0.471 0.000 0.772 102 P CB 1.120 32.249 31.700 -0.952 0.000 0.855 103 T N 1.944 116.387 114.554 -0.185 0.000 2.942 103 T HA 0.622 4.910 4.350 -0.103 0.000 0.289 103 T C -0.259 174.565 174.700 0.206 0.000 1.044 103 T CA -0.597 61.483 62.100 -0.033 0.000 1.023 103 T CB 1.366 70.156 68.868 -0.129 0.000 1.123 103 T HN 0.314 nan 8.240 nan 0.000 0.512 104 L N 1.536 122.861 121.223 0.170 0.000 2.354 104 L HA 0.781 5.059 4.340 -0.103 0.000 0.269 104 L C -1.696 175.212 176.870 0.063 0.000 1.005 104 L CA -0.839 54.123 54.840 0.202 0.000 0.819 104 L CB 1.381 43.540 42.059 0.166 0.000 1.311 104 L HN 0.559 nan 8.230 nan 0.000 0.423 105 L N 1.676 122.919 121.223 0.033 0.000 2.359 105 L HA 0.666 4.944 4.340 -0.103 0.000 0.256 105 L C -0.485 176.395 176.870 0.017 0.000 1.026 105 L CA -0.602 54.238 54.840 0.000 0.000 0.828 105 L CB 2.716 44.731 42.059 -0.074 0.000 1.406 105 L HN 0.608 nan 8.230 nan 0.000 0.413 106 T N -2.371 112.213 114.554 0.049 0.000 2.950 106 T HA 0.680 4.968 4.350 -0.103 0.000 0.288 106 T C -0.743 173.985 174.700 0.045 0.000 1.035 106 T CA -0.843 61.278 62.100 0.035 0.000 1.028 106 T CB 1.972 70.871 68.868 0.051 0.000 1.109 106 T HN 0.678 nan 8.240 nan 0.000 0.514 107 E N 0.287 120.498 120.200 0.018 0.000 2.336 107 E HA 0.649 4.937 4.350 -0.103 0.000 0.267 107 E C -0.684 175.913 176.600 -0.005 0.000 0.906 107 E CA -1.627 54.791 56.400 0.029 0.000 0.781 107 E CB 1.748 31.466 29.700 0.029 0.000 1.261 107 E HN 0.836 nan 8.360 nan 0.000 0.436 108 A N 2.716 125.535 122.820 -0.001 0.000 2.511 108 A HA 0.189 4.447 4.320 -0.103 0.000 0.242 108 A C -1.596 175.924 177.584 -0.106 0.000 1.069 108 A CA -0.953 51.056 52.037 -0.047 0.000 0.763 108 A CB -0.337 18.667 19.000 0.006 0.000 1.001 108 A HN 0.633 nan 8.150 nan 0.000 0.498 109 P HA -0.183 nan 4.420 nan 0.000 0.222 109 P C -0.035 177.195 177.300 -0.118 0.000 1.155 109 P CA 1.372 64.330 63.100 -0.237 0.000 0.890 109 P CB -0.032 31.383 31.700 -0.474 0.000 0.790 110 L N -0.870 120.317 121.223 -0.059 0.000 2.371 110 L HA 0.298 4.576 4.340 -0.103 0.000 0.262 110 L C 0.221 177.099 176.870 0.014 0.000 1.054 110 L CA -0.338 54.499 54.840 -0.006 0.000 0.924 110 L CB 0.258 42.335 42.059 0.030 0.000 1.295 110 L HN -0.034 nan 8.230 nan 0.000 0.441 111 N N 4.095 122.799 118.700 0.007 0.000 2.443 111 N HA 0.379 5.057 4.740 -0.103 0.000 0.269 111 N C -2.505 173.010 175.510 0.009 0.000 0.985 111 N CA -1.353 51.713 53.050 0.026 0.000 0.921 111 N CB 2.149 40.657 38.487 0.035 0.000 1.195 111 N HN 0.158 nan 8.380 nan 0.000 0.492 112 P HA -0.126 nan 4.420 nan 0.000 0.270 112 P C 0.816 178.075 177.300 -0.068 0.000 1.181 112 P CA 0.216 63.304 63.100 -0.019 0.000 0.767 112 P CB 0.997 32.719 31.700 0.037 0.000 0.799 113 K N 1.925 122.232 120.400 -0.155 0.000 1.998 113 K HA -0.293 3.965 4.320 -0.103 0.000 0.228 113 K C 1.982 178.582 176.600 0.001 0.000 1.053 113 K CA 2.269 58.486 56.287 -0.116 0.000 0.988 113 K CB -1.215 31.279 32.500 -0.009 0.000 0.735 113 K HN 0.548 nan 8.250 nan 0.000 0.448 114 A N 1.334 124.170 122.820 0.027 0.000 1.958 114 A HA -0.302 3.956 4.320 -0.103 0.000 0.221 114 A C 1.990 179.603 177.584 0.048 0.000 1.178 114 A CA 2.418 54.477 52.037 0.037 0.000 0.642 114 A CB -0.883 18.145 19.000 0.047 0.000 0.816 114 A HN 0.526 nan 8.150 nan 0.000 0.453 115 N N -1.331 117.440 118.700 0.119 0.000 2.220 115 N HA -0.098 4.580 4.740 -0.103 0.000 0.182 115 N C 1.970 177.614 175.510 0.223 0.000 1.023 115 N CA 1.065 54.265 53.050 0.250 0.000 0.856 115 N CB -0.205 38.476 38.487 0.324 0.000 0.997 115 N HN 0.473 nan 8.380 nan 0.000 0.429 116 R N 0.862 121.448 120.500 0.143 0.000 2.103 116 R HA -0.169 4.110 4.340 -0.103 0.000 0.242 116 R C 1.609 177.978 176.300 0.115 0.000 1.142 116 R CA 1.784 57.953 56.100 0.115 0.000 0.960 116 R CB -0.105 30.220 30.300 0.041 0.000 0.858 116 R HN 0.415 nan 8.270 nan 0.000 0.439 117 E N -0.040 120.214 120.200 0.090 0.000 2.031 117 E HA -0.224 4.064 4.350 -0.103 0.000 0.193 117 E C 1.974 178.589 176.600 0.024 0.000 0.994 117 E CA 1.254 57.708 56.400 0.089 0.000 0.800 117 E CB -0.049 29.694 29.700 0.070 0.000 0.752 117 E HN 0.079 nan 8.360 nan 0.000 0.447 118 K N 1.247 121.573 120.400 -0.123 0.000 2.057 118 K HA -0.120 4.138 4.320 -0.103 0.000 0.207 118 K C 1.996 178.400 176.600 -0.327 0.000 1.049 118 K CA 1.238 57.272 56.287 -0.422 0.000 0.931 118 K CB -0.270 31.635 32.500 -0.991 0.000 0.714 118 K HN 0.080 nan 8.250 nan 0.000 0.440 119 M N -0.141 119.443 119.600 -0.025 0.000 2.080 119 M HA -0.216 4.202 4.480 -0.103 0.000 0.260 119 M C 1.470 177.879 176.300 0.180 0.000 1.068 119 M CA 2.130 57.656 55.300 0.375 0.000 1.109 119 M CB -0.329 32.552 32.600 0.469 0.000 1.342 119 M HN 0.154 nan 8.290 nan 0.000 0.405 120 T N 0.318 114.952 114.554 0.134 0.000 2.867 120 T HA -0.180 4.108 4.350 -0.103 0.000 0.268 120 T C 1.656 176.446 174.700 0.150 0.000 1.057 120 T CA 1.224 63.415 62.100 0.152 0.000 1.136 120 T CB -0.177 68.834 68.868 0.238 0.000 0.874 120 T HN 0.509 nan 8.240 nan 0.000 0.466 121 Q N 0.606 120.497 119.800 0.151 0.000 1.941 121 Q HA -0.052 4.226 4.340 -0.103 0.000 0.201 121 Q C 2.399 178.475 176.000 0.126 0.000 0.982 121 Q CA 1.407 57.314 55.803 0.173 0.000 0.839 121 Q CB -0.332 28.481 28.738 0.126 0.000 0.904 121 Q HN 0.487 nan 8.270 nan 0.000 0.427 122 I N 0.839 121.496 120.570 0.145 0.000 2.315 122 I HA -0.334 3.775 4.170 -0.103 0.000 0.251 122 I C 2.502 178.758 176.117 0.232 0.000 1.125 122 I CA 0.842 62.257 61.300 0.191 0.000 1.392 122 I CB -0.277 37.947 38.000 0.374 0.000 1.065 122 I HN 0.345 nan 8.210 nan 0.000 0.424 123 M N -0.362 119.382 119.600 0.240 0.000 2.099 123 M HA -0.152 4.267 4.480 -0.103 0.000 0.262 123 M C 2.331 178.579 176.300 -0.086 0.000 1.067 123 M CA 2.027 57.407 55.300 0.134 0.000 1.124 123 M CB -0.991 31.497 32.600 -0.187 0.000 1.353 123 M HN 0.138 nan 8.290 nan 0.000 0.410 124 F N 0.599 120.464 119.950 -0.143 0.000 2.123 124 F HA -0.058 4.408 4.527 -0.103 0.000 0.289 124 F C 2.463 178.205 175.800 -0.097 0.000 1.099 124 F CA 1.114 58.976 58.000 -0.231 0.000 1.234 124 F CB -0.735 37.865 39.000 -0.666 0.000 1.034 124 F HN 0.211 nan 8.300 nan 0.000 0.479 125 E N -0.629 119.658 120.200 0.146 0.000 2.268 125 E HA -0.134 4.154 4.350 -0.103 0.000 0.195 125 E C 1.791 178.417 176.600 0.044 0.000 0.995 125 E CA 1.722 58.197 56.400 0.126 0.000 0.836 125 E CB -0.114 29.679 29.700 0.154 0.000 0.763 125 E HN 0.525 nan 8.360 nan 0.000 0.491 126 T N -2.947 111.586 114.554 -0.034 0.000 3.125 126 T HA 0.069 4.357 4.350 -0.103 0.000 0.252 126 T C 1.666 176.272 174.700 -0.156 0.000 0.981 126 T CA -0.306 61.702 62.100 -0.152 0.000 1.069 126 T CB -0.628 68.059 68.868 -0.302 0.000 1.091 126 T HN 0.011 nan 8.240 nan 0.000 0.460 127 F N 3.468 123.512 119.950 0.157 0.000 2.186 127 F HA 0.092 4.557 4.527 -0.104 0.000 0.299 127 F C 1.479 177.271 175.800 -0.014 0.000 1.090 127 F CA 1.145 59.216 58.000 0.118 0.000 1.307 127 F CB -0.700 38.350 39.000 0.083 0.000 1.019 127 F HN 0.493 nan 8.300 nan 0.000 0.489 128 N N -0.466 118.295 118.700 0.101 0.000 2.780 128 N HA -0.185 4.493 4.740 -0.103 0.000 0.248 128 N C -0.566 174.922 175.510 -0.036 0.000 1.102 128 N CA 0.206 53.286 53.050 0.050 0.000 0.697 128 N CB -2.083 36.446 38.487 0.070 0.000 1.028 128 N HN 0.129 nan 8.380 nan 0.000 0.554 129 V N -3.258 116.562 119.914 -0.156 0.000 2.694 129 V HA 0.206 4.264 4.120 -0.103 0.000 0.306 129 V C -0.359 175.627 176.094 -0.180 0.000 1.054 129 V CA -0.227 61.910 62.300 -0.270 0.000 1.161 129 V CB 0.568 32.130 31.823 -0.435 0.000 0.916 129 V HN 0.233 nan 8.190 nan 0.000 0.490 130 P HA 0.102 nan 4.420 nan 0.000 0.221 130 P C 0.408 177.736 177.300 0.047 0.000 1.150 130 P CA 1.923 64.994 63.100 -0.048 0.000 0.800 130 P CB 0.346 31.975 31.700 -0.119 0.000 0.787 131 A N -1.322 121.446 122.820 -0.086 0.000 2.557 131 A HA 0.815 5.073 4.320 -0.103 0.000 0.292 131 A C -0.954 176.506 177.584 -0.206 0.000 1.139 131 A CA -0.519 51.540 52.037 0.038 0.000 0.665 131 A CB 1.118 20.029 19.000 -0.147 0.000 1.285 131 A HN 0.103 nan 8.150 nan 0.000 0.433 132 M N -1.602 118.021 119.600 0.039 0.000 3.147 132 M HA 0.808 5.227 4.480 -0.103 0.000 0.276 132 M C -1.294 175.335 176.300 0.549 0.000 1.211 132 M CA -0.557 54.794 55.300 0.086 0.000 0.820 132 M CB 0.897 33.325 32.600 -0.287 0.000 1.621 132 M HN 1.250 nan 8.290 nan 0.000 0.507 133 Y N -0.569 119.918 120.300 0.313 0.000 2.609 133 Y HA 0.836 5.325 4.550 -0.102 0.000 0.336 133 Y C -2.046 173.929 175.900 0.126 0.000 1.129 133 Y CA -0.942 57.308 58.100 0.249 0.000 1.040 133 Y CB 2.059 40.676 38.460 0.261 0.000 1.310 133 Y HN 0.767 nan 8.280 nan 0.000 0.460 134 V N 3.375 122.925 119.914 -0.606 0.000 2.656 134 V HA 0.965 5.024 4.120 -0.103 0.000 0.307 134 V C -0.761 175.017 176.094 -0.527 0.000 1.051 134 V CA -0.335 61.743 62.300 -0.371 0.000 0.893 134 V CB 1.295 33.006 31.823 -0.187 0.000 0.999 134 V HN 0.902 nan 8.190 nan 0.000 0.426 135 A N 3.566 126.268 122.820 -0.197 0.000 2.587 135 A HA 0.898 5.156 4.320 -0.103 0.000 0.293 135 A C -1.199 176.359 177.584 -0.043 0.000 1.087 135 A CA -0.702 51.275 52.037 -0.100 0.000 0.692 135 A CB 1.246 20.263 19.000 0.029 0.000 1.291 135 A HN 0.681 nan 8.150 nan 0.000 0.407 136 I N 2.081 122.631 120.570 -0.033 0.000 2.505 136 I HA 0.044 4.152 4.170 -0.103 0.000 0.287 136 I C 1.710 177.801 176.117 -0.042 0.000 1.104 136 I CA 0.507 61.781 61.300 -0.043 0.000 1.387 136 I CB 0.325 38.291 38.000 -0.056 0.000 1.404 136 I HN 0.860 nan 8.210 nan 0.000 0.528 137 Q N 4.869 124.642 119.800 -0.045 0.000 2.065 137 Q HA -0.368 3.910 4.340 -0.103 0.000 0.213 137 Q C 2.242 178.220 176.000 -0.037 0.000 1.012 137 Q CA 2.680 58.462 55.803 -0.035 0.000 0.876 137 Q CB -0.251 28.453 28.738 -0.057 0.000 0.954 137 Q HN 0.916 nan 8.270 nan 0.000 0.413 138 A N 0.097 122.870 122.820 -0.080 0.000 1.869 138 A HA -0.234 4.024 4.320 -0.103 0.000 0.218 138 A C 2.311 179.881 177.584 -0.024 0.000 1.203 138 A CA 2.157 54.157 52.037 -0.061 0.000 0.638 138 A CB -1.079 17.862 19.000 -0.099 0.000 0.831 138 A HN 0.279 nan 8.150 nan 0.000 0.450 139 V N 0.088 119.983 119.914 -0.031 0.000 2.490 139 V HA -0.230 3.828 4.120 -0.103 0.000 0.250 139 V C 2.441 178.563 176.094 0.047 0.000 1.061 139 V CA 1.806 64.105 62.300 -0.002 0.000 1.064 139 V CB -0.760 31.048 31.823 -0.025 0.000 0.670 139 V HN 0.543 nan 8.190 nan 0.000 0.461 140 L N -0.649 120.593 121.223 0.032 0.000 2.313 140 L HA -0.063 4.215 4.340 -0.103 0.000 0.214 140 L C 2.548 179.479 176.870 0.101 0.000 1.119 140 L CA 0.901 55.784 54.840 0.072 0.000 0.809 140 L CB -0.476 41.600 42.059 0.029 0.000 0.933 140 L HN 0.297 nan 8.230 nan 0.000 0.449 141 S N 0.368 116.108 115.700 0.067 0.000 2.355 141 S HA -0.164 4.245 4.470 -0.103 0.000 0.222 141 S C 1.869 176.507 174.600 0.064 0.000 1.031 141 S CA 1.130 59.368 58.200 0.063 0.000 0.993 141 S CB -0.224 63.000 63.200 0.040 0.000 0.859 141 S HN 0.238 nan 8.310 nan 0.000 0.453 142 L N 0.351 121.612 121.223 0.063 0.000 2.083 142 L HA -0.063 4.215 4.340 -0.103 0.000 0.209 142 L C 1.986 178.904 176.870 0.080 0.000 1.083 142 L CA 1.663 56.539 54.840 0.060 0.000 0.752 142 L CB -0.611 41.482 42.059 0.056 0.000 0.899 142 L HN 0.307 nan 8.230 nan 0.000 0.433 143 Y N -0.283 120.008 120.300 -0.015 0.000 2.224 143 Y HA -0.197 4.291 4.550 -0.104 0.000 0.289 143 Y C 2.402 178.287 175.900 -0.025 0.000 1.146 143 Y CA 1.320 59.404 58.100 -0.026 0.000 1.182 143 Y CB -0.450 37.987 38.460 -0.040 0.000 0.983 143 Y HN 0.276 nan 8.280 nan 0.000 0.524 144 A N -1.210 121.648 122.820 0.064 0.000 1.933 144 A HA -0.178 4.081 4.320 -0.103 0.000 0.218 144 A C 2.322 179.881 177.584 -0.043 0.000 1.175 144 A CA 1.929 53.970 52.037 0.007 0.000 0.628 144 A CB -0.971 18.066 19.000 0.062 0.000 0.814 144 A HN 0.387 nan 8.150 nan 0.000 0.444 145 S N -1.027 114.655 115.700 -0.029 0.000 2.603 145 S HA 0.269 4.677 4.470 -0.103 0.000 0.229 145 S C 1.367 175.913 174.600 -0.090 0.000 0.972 145 S CA 0.756 58.932 58.200 -0.040 0.000 0.935 145 S CB -0.502 62.692 63.200 -0.010 0.000 0.769 145 S HN 1.615 nan 8.310 nan 0.000 0.536 146 G N 2.045 110.731 108.800 -0.189 0.000 2.323 146 G HA2 -0.287 3.611 3.960 -0.103 0.000 0.292 146 G HA3 -0.287 3.611 3.960 -0.103 0.000 0.292 146 G C -0.117 174.682 174.900 -0.168 0.000 1.040 146 G CA 0.049 44.982 45.100 -0.279 0.000 0.942 146 G HN 0.477 nan 8.290 nan 0.000 0.506 147 R N -1.078 119.365 120.500 -0.095 0.000 2.670 147 R HA 0.566 4.844 4.340 -0.103 0.000 0.289 147 R C 1.310 177.623 176.300 0.021 0.000 0.965 147 R CA -0.196 55.888 56.100 -0.026 0.000 0.899 147 R CB 1.193 31.493 30.300 -0.000 0.000 1.173 147 R HN 0.141 nan 8.270 nan 0.000 0.456 148 T N -0.815 113.756 114.554 0.028 0.000 2.978 148 T HA -0.006 4.282 4.350 -0.103 0.000 0.262 148 T C 0.656 175.382 174.700 0.043 0.000 1.063 148 T CA 0.874 63.001 62.100 0.046 0.000 1.140 148 T CB 0.209 69.079 68.868 0.004 0.000 0.886 148 T HN 0.444 nan 8.240 nan 0.000 0.470 149 T N 0.723 115.312 114.554 0.057 0.000 2.893 149 T HA 0.677 4.965 4.350 -0.103 0.000 0.293 149 T C -0.045 174.707 174.700 0.087 0.000 1.027 149 T CA -0.302 61.866 62.100 0.113 0.000 0.988 149 T CB 2.085 71.083 68.868 0.218 0.000 1.043 149 T HN 0.498 nan 8.240 nan 0.000 0.461 150 G N 1.069 109.910 108.800 0.068 0.000 2.324 150 G HA2 0.444 4.342 3.960 -0.103 0.000 0.293 150 G HA3 0.444 4.342 3.960 -0.103 0.000 0.293 150 G C -2.179 172.715 174.900 -0.009 0.000 1.297 150 G CA -0.789 44.328 45.100 0.028 0.000 0.853 150 G HN 0.844 nan 8.290 nan 0.000 0.535 151 I N 0.250 120.801 120.570 -0.031 0.000 2.465 151 I HA 0.708 4.816 4.170 -0.103 0.000 0.291 151 I C -0.830 175.270 176.117 -0.028 0.000 1.014 151 I CA -1.099 60.171 61.300 -0.050 0.000 1.093 151 I CB 1.823 39.766 38.000 -0.095 0.000 1.267 151 I HN 0.379 nan 8.210 nan 0.000 0.431 152 V N 7.557 127.457 119.914 -0.023 0.000 2.555 152 V HA 0.421 4.479 4.120 -0.103 0.000 0.302 152 V C -0.624 175.469 176.094 -0.002 0.000 1.038 152 V CA -0.723 61.572 62.300 -0.007 0.000 0.887 152 V CB 1.812 33.633 31.823 -0.004 0.000 0.991 152 V HN 0.561 nan 8.190 nan 0.000 0.434 153 L N 3.725 124.952 121.223 0.007 0.000 2.295 153 L HA 0.668 4.946 4.340 -0.103 0.000 0.281 153 L C -0.834 176.049 176.870 0.022 0.000 1.018 153 L CA 0.205 55.052 54.840 0.011 0.000 0.841 153 L CB 1.149 43.208 42.059 -0.001 0.000 1.218 153 L HN 0.668 nan 8.230 nan 0.000 0.424 154 D N 2.851 123.282 120.400 0.053 0.000 2.461 154 D HA 0.276 4.854 4.640 -0.103 0.000 0.240 154 D C -1.133 175.210 176.300 0.072 0.000 1.094 154 D CA 0.099 54.132 54.000 0.055 0.000 0.868 154 D CB 1.457 42.290 40.800 0.055 0.000 1.062 154 D HN 0.393 nan 8.370 nan 0.000 0.530 155 S N 2.523 118.234 115.700 0.017 0.000 2.461 155 S HA 0.684 5.092 4.470 -0.103 0.000 0.322 155 S C 0.350 174.939 174.600 -0.018 0.000 1.063 155 S CA -0.532 57.666 58.200 -0.003 0.000 1.120 155 S CB 0.411 63.598 63.200 -0.022 0.000 0.968 155 S HN 0.503 nan 8.310 nan 0.000 0.467 156 G N 2.892 111.696 108.800 0.007 0.000 2.736 156 G HA2 0.252 4.150 3.960 -0.103 0.000 0.229 156 G HA3 0.252 4.150 3.960 -0.103 0.000 0.229 156 G C 0.431 175.321 174.900 -0.017 0.000 1.380 156 G CA -0.282 44.813 45.100 -0.009 0.000 1.040 156 G HN 0.609 nan 8.290 nan 0.000 0.568 157 D N -0.931 119.456 120.400 -0.022 0.000 2.084 157 D HA -0.002 4.577 4.640 -0.103 0.000 0.199 157 D C 2.532 178.824 176.300 -0.013 0.000 0.981 157 D CA 1.947 55.933 54.000 -0.023 0.000 0.841 157 D CB -0.711 40.067 40.800 -0.036 0.000 0.997 157 D HN 0.366 nan 8.370 nan 0.000 0.454 158 G N -0.468 108.312 108.800 -0.033 0.000 2.404 158 G HA2 0.036 3.934 3.960 -0.103 0.000 0.215 158 G HA3 0.036 3.934 3.960 -0.103 0.000 0.215 158 G C 0.361 175.345 174.900 0.141 0.000 1.174 158 G CA 1.405 46.493 45.100 -0.020 0.000 0.780 158 G HN 0.432 nan 8.290 nan 0.000 0.537 159 V N -2.865 117.095 119.914 0.077 0.000 2.932 159 V HA 0.670 4.728 4.120 -0.103 0.000 0.307 159 V C -0.755 175.325 176.094 -0.024 0.000 1.147 159 V CA -0.993 61.323 62.300 0.026 0.000 0.951 159 V CB 1.482 33.337 31.823 0.052 0.000 1.031 159 V HN -0.009 nan 8.190 nan 0.000 0.426 160 T N 2.612 117.082 114.554 -0.140 0.000 2.902 160 T HA 0.798 5.086 4.350 -0.103 0.000 0.283 160 T C -0.825 173.706 174.700 -0.281 0.000 1.009 160 T CA -0.133 61.894 62.100 -0.122 0.000 1.051 160 T CB 1.039 69.842 68.868 -0.108 0.000 0.999 160 T HN 0.955 nan 8.240 nan 0.000 0.474 161 H N 0.446 119.492 119.070 -0.039 0.000 3.008 161 H HA 0.565 5.060 4.556 -0.102 0.000 0.354 161 H C -0.946 174.350 175.328 -0.053 0.000 1.252 161 H CA -0.842 55.179 56.048 -0.044 0.000 1.117 161 H CB 1.521 31.261 29.762 -0.036 0.000 1.857 161 H HN 0.513 nan 8.280 nan 0.000 0.547 162 N N 0.179 118.925 118.700 0.077 0.000 2.371 162 N HA 0.547 5.225 4.740 -0.103 0.000 0.291 162 N C -1.810 173.689 175.510 -0.017 0.000 1.053 162 N CA -0.522 52.530 53.050 0.004 0.000 0.870 162 N CB 2.618 41.084 38.487 -0.036 0.000 1.503 162 N HN 0.169 nan 8.380 nan 0.000 0.485 163 V N 2.800 122.688 119.914 -0.043 0.000 2.623 163 V HA 0.589 4.648 4.120 -0.103 0.000 0.304 163 V C -2.343 173.698 176.094 -0.089 0.000 1.054 163 V CA -1.491 60.762 62.300 -0.079 0.000 0.882 163 V CB 2.353 34.126 31.823 -0.085 0.000 1.002 163 V HN 0.567 nan 8.190 nan 0.000 0.424 164 P HA 0.525 nan 4.420 nan 0.000 0.285 164 P C -1.166 176.079 177.300 -0.092 0.000 1.259 164 P CA -0.336 62.707 63.100 -0.094 0.000 0.794 164 P CB 1.768 33.401 31.700 -0.111 0.000 0.940 165 I N 3.736 124.286 120.570 -0.034 0.000 2.406 165 I HA 0.327 4.435 4.170 -0.103 0.000 0.290 165 I C -0.221 175.970 176.117 0.123 0.000 0.999 165 I CA -0.822 60.468 61.300 -0.017 0.000 1.124 165 I CB 1.371 39.369 38.000 -0.004 0.000 1.289 165 I HN 0.315 nan 8.210 nan 0.000 0.441 166 Y N 5.250 125.539 120.300 -0.019 0.000 2.331 166 Y HA 0.286 4.774 4.550 -0.104 0.000 0.338 166 Y C 0.233 176.187 175.900 0.091 0.000 0.976 166 Y CA -0.755 57.372 58.100 0.046 0.000 1.137 166 Y CB 0.917 39.421 38.460 0.073 0.000 1.172 166 Y HN 0.602 nan 8.280 nan 0.000 0.478 167 E N 4.249 124.260 120.200 -0.315 0.000 2.183 167 E HA -0.257 4.031 4.350 -0.103 0.000 0.196 167 E C 0.920 177.486 176.600 -0.057 0.000 1.364 167 E CA 1.373 57.598 56.400 -0.292 0.000 0.700 167 E CB -1.541 27.845 29.700 -0.523 0.000 1.106 167 E HN 1.138 nan 8.360 nan 0.000 0.347 168 G N -0.467 108.348 108.800 0.024 0.000 2.157 168 G HA2 -0.363 3.535 3.960 -0.103 0.000 0.248 168 G HA3 -0.363 3.535 3.960 -0.103 0.000 0.248 168 G C -0.213 174.762 174.900 0.126 0.000 0.979 168 G CA 0.388 45.529 45.100 0.069 0.000 0.650 168 G HN 0.499 nan 8.290 nan 0.000 0.529 169 Y N 0.886 121.178 120.300 -0.013 0.000 2.373 169 Y HA 0.647 5.135 4.550 -0.102 0.000 0.336 169 Y C 0.356 176.239 175.900 -0.028 0.000 0.979 169 Y CA -0.443 57.633 58.100 -0.041 0.000 1.080 169 Y CB 1.385 39.810 38.460 -0.057 0.000 1.190 169 Y HN 0.603 nan 8.280 nan 0.000 0.446 170 A N 5.570 127.979 122.820 -0.685 0.000 2.386 170 A HA 0.494 4.752 4.320 -0.103 0.000 0.246 170 A C -1.092 176.006 177.584 -0.811 0.000 1.089 170 A CA -0.345 51.342 52.037 -0.582 0.000 0.790 170 A CB 0.244 19.003 19.000 -0.401 0.000 1.042 170 A HN 0.838 nan 8.150 nan 0.000 0.497 171 L N 2.021 123.003 121.223 -0.402 0.000 2.408 171 L HA 0.295 4.573 4.340 -0.103 0.000 0.257 171 L C -1.527 175.246 176.870 -0.162 0.000 1.053 171 L CA -1.458 53.244 54.840 -0.231 0.000 0.922 171 L CB 1.798 43.814 42.059 -0.071 0.000 1.261 171 L HN 0.614 nan 8.230 nan 0.000 0.458 172 P HA -0.220 nan 4.420 nan 0.000 0.221 172 P C 1.052 178.346 177.300 -0.009 0.000 1.145 172 P CA 1.437 64.518 63.100 -0.032 0.000 0.795 172 P CB -0.077 31.637 31.700 0.022 0.000 0.775 173 H N -0.957 118.099 119.070 -0.023 0.000 2.547 173 H HA 0.317 4.812 4.556 -0.102 0.000 0.272 173 H C 1.485 176.798 175.328 -0.025 0.000 0.989 173 H CA 0.954 56.996 56.048 -0.010 0.000 1.214 173 H CB -0.752 29.013 29.762 0.005 0.000 1.389 173 H HN 0.092 nan 8.280 nan 0.000 0.577 174 A N 1.703 124.150 122.820 -0.621 0.000 2.044 174 A HA 0.224 4.482 4.320 -0.103 0.000 0.213 174 A C 1.388 178.854 177.584 -0.197 0.000 1.169 174 A CA -0.354 51.449 52.037 -0.391 0.000 0.724 174 A CB -0.184 18.572 19.000 -0.406 0.000 0.840 174 A HN 0.251 nan 8.150 nan 0.000 0.463 175 I N 1.851 122.331 120.570 -0.150 0.000 2.792 175 I HA -0.051 4.057 4.170 -0.103 0.000 0.284 175 I C -0.301 175.804 176.117 -0.021 0.000 1.166 175 I CA 0.236 61.497 61.300 -0.065 0.000 1.375 175 I CB 0.119 38.094 38.000 -0.041 0.000 1.421 175 I HN 0.267 nan 8.210 nan 0.000 0.544 176 M N 7.102 126.688 119.600 -0.023 0.000 2.216 176 M HA 0.318 4.736 4.480 -0.103 0.000 0.356 176 M C 0.236 176.521 176.300 -0.025 0.000 1.205 176 M CA 0.251 55.532 55.300 -0.032 0.000 1.122 176 M CB 1.002 33.563 32.600 -0.065 0.000 1.571 176 M HN 0.414 nan 8.290 nan 0.000 0.464 177 R N 2.235 122.674 120.500 -0.100 0.000 2.536 177 R HA 0.789 5.067 4.340 -0.103 0.000 0.279 177 R C -1.803 174.331 176.300 -0.275 0.000 1.001 177 R CA -0.694 55.199 56.100 -0.345 0.000 1.027 177 R CB 0.908 31.108 30.300 -0.165 0.000 1.096 177 R HN 0.666 nan 8.270 nan 0.000 0.502 178 L N 2.408 123.429 121.223 -0.337 0.000 2.464 178 L HA 0.349 4.627 4.340 -0.103 0.000 0.266 178 L C -1.608 175.154 176.870 -0.180 0.000 0.965 178 L CA -0.075 54.644 54.840 -0.202 0.000 0.833 178 L CB 2.483 44.445 42.059 -0.163 0.000 1.296 178 L HN 0.744 nan 8.230 nan 0.000 0.405 179 D N 4.937 125.252 120.400 -0.141 0.000 3.068 179 D HA 0.457 5.036 4.640 -0.103 0.000 0.327 179 D C -1.254 174.977 176.300 -0.114 0.000 1.361 179 D CA 0.004 53.923 54.000 -0.134 0.000 0.877 179 D CB 0.309 40.992 40.800 -0.194 0.000 1.088 179 D HN 0.281 nan 8.370 nan 0.000 0.489 180 L N -2.082 119.093 121.223 -0.081 0.000 2.516 180 L HA 0.987 5.265 4.340 -0.103 0.000 0.267 180 L C -0.621 176.232 176.870 -0.027 0.000 0.957 180 L CA -0.854 53.953 54.840 -0.054 0.000 0.860 180 L CB 1.528 43.544 42.059 -0.071 0.000 1.265 180 L HN -0.013 nan 8.230 nan 0.000 0.403 181 A N 2.683 125.507 122.820 0.006 0.000 4.616 181 A HA 0.780 5.038 4.320 -0.103 0.000 0.148 181 A C 1.080 178.697 177.584 0.056 0.000 0.866 181 A CA 0.123 52.176 52.037 0.028 0.000 1.392 181 A CB -0.564 18.445 19.000 0.015 0.000 2.279 181 A HN 0.981 nan 8.150 nan 0.000 1.006 182 G N -0.392 108.434 108.800 0.042 0.000 2.432 182 G HA2 -0.104 3.794 3.960 -0.103 0.000 0.219 182 G HA3 -0.104 3.794 3.960 -0.103 0.000 0.219 182 G C 1.477 176.406 174.900 0.048 0.000 1.135 182 G CA 1.405 46.537 45.100 0.052 0.000 0.767 182 G HN 0.589 nan 8.290 nan 0.000 0.550 183 R N 0.210 120.722 120.500 0.021 0.000 2.055 183 R HA 0.001 4.279 4.340 -0.103 0.000 0.226 183 R C 2.333 178.640 176.300 0.011 0.000 1.135 183 R CA 1.427 57.528 56.100 0.001 0.000 0.959 183 R CB -0.186 30.095 30.300 -0.032 0.000 0.854 183 R HN 0.272 nan 8.270 nan 0.000 0.431 184 D N 0.589 120.997 120.400 0.013 0.000 2.133 184 D HA -0.214 4.364 4.640 -0.103 0.000 0.195 184 D C 1.691 178.016 176.300 0.041 0.000 0.997 184 D CA 1.126 55.127 54.000 0.003 0.000 0.840 184 D CB -0.135 40.653 40.800 -0.020 0.000 0.947 184 D HN 0.103 nan 8.370 nan 0.000 0.452 185 L N 0.448 121.712 121.223 0.069 0.000 2.046 185 L HA -0.120 4.158 4.340 -0.103 0.000 0.208 185 L C 2.416 179.348 176.870 0.103 0.000 1.077 185 L CA 1.609 56.520 54.840 0.117 0.000 0.747 185 L CB -1.013 41.132 42.059 0.144 0.000 0.896 185 L HN 0.067 nan 8.230 nan 0.000 0.432 186 T N -0.886 113.705 114.554 0.062 0.000 2.737 186 T HA -0.153 4.135 4.350 -0.103 0.000 0.265 186 T C 1.439 176.140 174.700 0.003 0.000 1.038 186 T CA 1.439 63.549 62.100 0.016 0.000 1.144 186 T CB -0.285 68.581 68.868 -0.002 0.000 0.866 186 T HN 0.324 nan 8.240 nan 0.000 0.434 187 D N 0.346 120.757 120.400 0.018 0.000 2.158 187 D HA -0.119 4.460 4.640 -0.103 0.000 0.197 187 D C 1.728 178.068 176.300 0.066 0.000 0.995 187 D CA 1.044 55.056 54.000 0.021 0.000 0.846 187 D CB -0.489 40.319 40.800 0.014 0.000 0.941 187 D HN 0.389 nan 8.370 nan 0.000 0.456 188 Y N 1.233 121.506 120.300 -0.045 0.000 2.181 188 Y HA -0.140 4.340 4.550 -0.117 0.000 0.288 188 Y C 2.195 178.073 175.900 -0.036 0.000 1.146 188 Y CA 0.725 58.800 58.100 -0.042 0.000 1.164 188 Y CB -0.578 37.852 38.460 -0.049 0.000 0.982 188 Y HN -0.070 nan 8.280 nan 0.000 0.515 189 L N 0.254 121.396 121.223 -0.135 0.000 2.042 189 L HA -0.249 4.030 4.340 -0.103 0.000 0.210 189 L C 2.569 179.342 176.870 -0.162 0.000 1.076 189 L CA 2.267 56.979 54.840 -0.214 0.000 0.749 189 L CB -0.823 41.152 42.059 -0.140 0.000 0.893 189 L HN 0.420 nan 8.230 nan 0.000 0.432 190 M N -1.017 118.525 119.600 -0.096 0.000 2.106 190 M HA -0.307 4.111 4.480 -0.103 0.000 0.259 190 M C 2.219 178.539 176.300 0.034 0.000 1.068 190 M CA 1.930 57.208 55.300 -0.037 0.000 1.100 190 M CB -0.111 32.463 32.600 -0.043 0.000 1.351 190 M HN 0.233 nan 8.290 nan 0.000 0.404 191 K N 0.440 120.823 120.400 -0.027 0.000 2.001 191 K HA -0.142 4.116 4.320 -0.103 0.000 0.208 191 K C 1.845 178.385 176.600 -0.100 0.000 1.048 191 K CA 1.970 58.239 56.287 -0.031 0.000 0.932 191 K CB -0.543 31.954 32.500 -0.006 0.000 0.715 191 K HN 0.614 nan 8.250 nan 0.000 0.437 192 I N -1.189 119.218 120.570 -0.271 0.000 2.614 192 I HA -0.179 3.930 4.170 -0.103 0.000 0.258 192 I C 1.554 177.617 176.117 -0.090 0.000 1.189 192 I CA 0.980 62.123 61.300 -0.261 0.000 1.462 192 I CB -0.239 37.496 38.000 -0.442 0.000 1.092 192 I HN -0.052 nan 8.210 nan 0.000 0.442 193 L N 1.827 123.058 121.223 0.013 0.000 2.056 193 L HA -0.128 4.150 4.340 -0.103 0.000 0.207 193 L C 2.836 179.861 176.870 0.259 0.000 1.078 193 L CA 2.461 57.435 54.840 0.222 0.000 0.749 193 L CB -1.003 41.251 42.059 0.325 0.000 0.901 193 L HN 0.520 nan 8.230 nan 0.000 0.433 194 T N -4.422 110.226 114.554 0.156 0.000 3.088 194 T HA -0.006 4.282 4.350 -0.103 0.000 0.259 194 T C 1.155 175.849 174.700 -0.009 0.000 1.122 194 T CA 0.359 62.502 62.100 0.071 0.000 1.095 194 T CB -0.226 68.698 68.868 0.093 0.000 0.930 194 T HN 0.354 nan 8.240 nan 0.000 0.508 195 E N 0.509 120.698 120.200 -0.018 0.000 2.394 195 E HA 0.249 4.537 4.350 -0.103 0.000 0.191 195 E C 1.469 178.032 176.600 -0.062 0.000 1.044 195 E CA -0.225 56.149 56.400 -0.042 0.000 0.939 195 E CB 0.322 29.996 29.700 -0.044 0.000 1.089 195 E HN 0.241 nan 8.360 nan 0.000 0.456 196 R N -0.585 119.868 120.500 -0.079 0.000 2.487 196 R HA 0.149 4.427 4.340 -0.103 0.000 0.272 196 R C 0.951 177.078 176.300 -0.289 0.000 0.928 196 R CA 0.995 57.013 56.100 -0.137 0.000 1.077 196 R CB 0.779 31.040 30.300 -0.065 0.000 1.265 196 R HN 0.178 nan 8.270 nan 0.000 0.537 197 G N -1.238 107.386 108.800 -0.293 0.000 3.006 197 G HA2 -0.195 3.704 3.960 -0.103 0.000 0.195 197 G HA3 -0.195 3.704 3.960 -0.103 0.000 0.195 197 G C -0.239 174.447 174.900 -0.357 0.000 1.034 197 G CA -0.236 44.650 45.100 -0.357 0.000 0.807 197 G HN 0.151 nan 8.290 nan 0.000 0.469 198 Y N 1.324 121.527 120.300 -0.161 0.000 2.394 198 Y HA 0.529 5.016 4.550 -0.105 0.000 0.351 198 Y C 1.094 176.745 175.900 -0.413 0.000 1.272 198 Y CA 1.029 58.932 58.100 -0.329 0.000 1.508 198 Y CB 0.876 39.070 38.460 -0.443 0.000 1.369 198 Y HN 0.153 nan 8.280 nan 0.000 0.639 199 S N 0.657 116.092 115.700 -0.441 0.000 2.546 199 S HA 0.609 5.017 4.470 -0.103 0.000 0.272 199 S C -1.701 172.554 174.600 -0.574 0.000 1.140 199 S CA -0.751 57.230 58.200 -0.366 0.000 0.920 199 S CB 0.445 63.548 63.200 -0.163 0.000 1.083 199 S HN 0.460 nan 8.310 nan 0.000 0.476 200 F N 2.742 122.718 119.950 0.043 0.000 2.902 200 F HA 0.271 4.737 4.527 -0.102 0.000 0.368 200 F C 0.832 176.641 175.800 0.015 0.000 1.202 200 F CA -0.767 57.246 58.000 0.022 0.000 1.109 200 F CB 1.538 40.543 39.000 0.008 0.000 1.418 200 F HN 0.438 nan 8.300 nan 0.000 0.527 201 V N -1.015 118.999 119.914 0.166 0.000 3.578 201 V HA 0.290 4.349 4.120 -0.103 0.000 0.290 201 V C 0.394 176.536 176.094 0.080 0.000 1.376 201 V CA 0.471 62.829 62.300 0.096 0.000 1.083 201 V CB -0.245 31.610 31.823 0.053 0.000 0.911 201 V HN 0.612 nan 8.190 nan 0.000 0.433 202 T N -3.785 110.823 114.554 0.090 0.000 2.901 202 T HA 0.394 4.682 4.350 -0.103 0.000 0.293 202 T C 1.055 175.781 174.700 0.043 0.000 1.084 202 T CA 0.387 62.521 62.100 0.056 0.000 1.008 202 T CB 1.374 70.269 68.868 0.045 0.000 1.170 202 T HN 0.352 nan 8.240 nan 0.000 0.509 203 T N -0.526 114.041 114.554 0.022 0.000 2.759 203 T HA -0.078 4.210 4.350 -0.103 0.000 0.269 203 T C 2.191 176.888 174.700 -0.005 0.000 1.042 203 T CA 1.187 63.290 62.100 0.005 0.000 1.140 203 T CB -1.017 67.852 68.868 0.002 0.000 0.864 203 T HN 0.932 nan 8.240 nan 0.000 0.455 204 A N 2.452 125.276 122.820 0.006 0.000 1.844 204 A HA -0.206 4.052 4.320 -0.103 0.000 0.214 204 A C 2.240 179.827 177.584 0.005 0.000 1.217 204 A CA 1.978 54.019 52.037 0.006 0.000 0.644 204 A CB -1.231 17.780 19.000 0.020 0.000 0.850 204 A HN 0.606 nan 8.150 nan 0.000 0.456 205 E N -0.718 119.512 120.200 0.051 0.000 2.208 205 E HA -0.263 4.025 4.350 -0.103 0.000 0.202 205 E C 2.248 178.796 176.600 -0.087 0.000 1.014 205 E CA 1.691 58.154 56.400 0.105 0.000 0.819 205 E CB -0.201 29.666 29.700 0.278 0.000 0.735 205 E HN 0.544 nan 8.360 nan 0.000 0.469 206 R N -0.002 120.447 120.500 -0.084 0.000 2.140 206 R HA -0.035 4.243 4.340 -0.103 0.000 0.213 206 R C 2.146 178.310 176.300 -0.227 0.000 1.059 206 R CA 0.698 56.677 56.100 -0.202 0.000 1.000 206 R CB -0.016 30.248 30.300 -0.060 0.000 0.910 206 R HN 0.028 nan 8.270 nan 0.000 0.455 207 E N 1.504 121.623 120.200 -0.135 0.000 2.085 207 E HA -0.183 4.105 4.350 -0.103 0.000 0.194 207 E C 1.634 178.148 176.600 -0.142 0.000 0.994 207 E CA 1.294 57.629 56.400 -0.109 0.000 0.801 207 E CB -0.114 29.550 29.700 -0.060 0.000 0.743 207 E HN 0.342 nan 8.360 nan 0.000 0.453 208 I N -1.530 118.939 120.570 -0.169 0.000 2.700 208 I HA -0.141 3.967 4.170 -0.103 0.000 0.261 208 I C 1.651 177.601 176.117 -0.277 0.000 1.219 208 I CA 0.681 61.882 61.300 -0.164 0.000 1.463 208 I CB -0.843 37.119 38.000 -0.063 0.000 1.092 208 I HN -0.088 nan 8.210 nan 0.000 0.452 209 V N 1.135 120.837 119.914 -0.353 0.000 3.241 209 V HA -0.115 3.943 4.120 -0.103 0.000 0.269 209 V C 2.520 178.468 176.094 -0.244 0.000 1.151 209 V CA 1.395 63.481 62.300 -0.357 0.000 1.158 209 V CB -1.473 30.127 31.823 -0.371 0.000 0.764 209 V HN 0.492 nan 8.190 nan 0.000 0.508 210 R N 0.417 120.809 120.500 -0.181 0.000 2.093 210 R HA -0.101 4.177 4.340 -0.103 0.000 0.224 210 R C 1.980 178.204 176.300 -0.126 0.000 1.101 210 R CA 1.488 57.519 56.100 -0.116 0.000 0.979 210 R CB -0.344 29.911 30.300 -0.075 0.000 0.877 210 R HN 0.470 nan 8.270 nan 0.000 0.441 211 D N 1.026 121.325 120.400 -0.167 0.000 2.219 211 D HA -0.066 4.512 4.640 -0.103 0.000 0.205 211 D C 1.735 177.883 176.300 -0.254 0.000 0.970 211 D CA 0.783 54.697 54.000 -0.143 0.000 0.851 211 D CB 0.084 40.852 40.800 -0.053 0.000 0.943 211 D HN 0.137 nan 8.370 nan 0.000 0.488 212 I N 0.187 120.479 120.570 -0.463 0.000 2.315 212 I HA -0.219 3.889 4.170 -0.103 0.000 0.248 212 I C 2.442 178.444 176.117 -0.192 0.000 1.117 212 I CA 0.799 61.816 61.300 -0.470 0.000 1.404 212 I CB -0.327 37.343 38.000 -0.551 0.000 1.071 212 I HN 0.038 nan 8.210 nan 0.000 0.419 213 K N 1.618 121.944 120.400 -0.123 0.000 2.001 213 K HA -0.264 3.994 4.320 -0.103 0.000 0.214 213 K C 1.955 178.596 176.600 0.068 0.000 1.050 213 K CA 2.153 58.440 56.287 -0.001 0.000 0.934 213 K CB -0.129 32.402 32.500 0.051 0.000 0.718 213 K HN 0.345 nan 8.250 nan 0.000 0.443 214 E N 0.062 120.281 120.200 0.033 0.000 2.077 214 E HA -0.192 4.097 4.350 -0.103 0.000 0.193 214 E C 2.099 178.734 176.600 0.058 0.000 0.989 214 E CA 1.444 57.873 56.400 0.047 0.000 0.800 214 E CB 0.077 29.782 29.700 0.008 0.000 0.746 214 E HN 0.218 nan 8.360 nan 0.000 0.452 215 K N 0.499 120.928 120.400 0.047 0.000 1.995 215 K HA 0.019 4.277 4.320 -0.103 0.000 0.207 215 K C 2.054 178.722 176.600 0.115 0.000 1.041 215 K CA 0.838 57.175 56.287 0.084 0.000 0.942 215 K CB -0.162 32.407 32.500 0.114 0.000 0.731 215 K HN 0.007 nan 8.250 nan 0.000 0.439 216 L N 0.286 121.559 121.223 0.082 0.000 2.162 216 L HA 0.037 4.315 4.340 -0.103 0.000 0.205 216 L C 0.636 177.619 176.870 0.188 0.000 1.086 216 L CA -0.215 54.697 54.840 0.121 0.000 0.778 216 L CB -0.227 41.857 42.059 0.041 0.000 0.928 216 L HN 0.122 nan 8.230 nan 0.000 0.446 217 C N 0.618 119.977 119.300 0.098 0.000 2.431 217 C HA -0.064 4.334 4.460 -0.103 0.000 0.397 217 C C 0.090 175.177 174.990 0.163 0.000 1.436 217 C CA 0.286 59.328 59.018 0.040 0.000 1.596 217 C CB -1.381 26.251 27.740 -0.180 0.000 2.550 217 C HN 0.191 nan 8.230 nan 0.000 0.596 218 Y N 0.202 120.472 120.300 -0.051 0.000 2.544 218 Y HA 0.486 4.973 4.550 -0.105 0.000 0.342 218 Y C -0.362 175.559 175.900 0.035 0.000 1.062 218 Y CA -0.749 57.380 58.100 0.049 0.000 1.023 218 Y CB 1.586 40.121 38.460 0.125 0.000 1.308 218 Y HN 0.369 nan 8.280 nan 0.000 0.457 219 V N 3.687 123.673 119.914 0.120 0.000 2.328 219 V HA 0.595 4.653 4.120 -0.103 0.000 0.278 219 V C 0.152 176.288 176.094 0.070 0.000 1.021 219 V CA -1.016 61.319 62.300 0.058 0.000 0.838 219 V CB 0.771 32.574 31.823 -0.035 0.000 0.999 219 V HN 0.870 nan 8.190 nan 0.000 0.447 220 A N 6.639 129.524 122.820 0.108 0.000 2.531 220 A HA 0.452 4.711 4.320 -0.103 0.000 0.236 220 A C 0.159 177.712 177.584 -0.052 0.000 1.062 220 A CA -0.101 51.961 52.037 0.043 0.000 0.760 220 A CB 0.028 19.040 19.000 0.021 0.000 0.995 220 A HN 0.842 nan 8.150 nan 0.000 0.501 221 L N 1.533 122.730 121.223 -0.044 0.000 2.255 221 L HA 0.567 4.845 4.340 -0.103 0.000 0.289 221 L C -0.099 176.735 176.870 -0.059 0.000 1.046 221 L CA -0.247 54.550 54.840 -0.071 0.000 0.816 221 L CB -0.691 41.337 42.059 -0.052 0.000 1.197 221 L HN 0.942 nan 8.230 nan 0.000 0.427 222 D N 1.842 122.209 120.400 -0.054 0.000 10.484 222 D HA -0.284 4.294 4.640 -0.103 0.000 0.318 222 D C -0.278 176.036 176.300 0.024 0.000 3.002 222 D CA 0.458 54.446 54.000 -0.021 0.000 2.679 222 D CB -0.073 40.703 40.800 -0.040 0.000 1.149 222 D HN 0.565 nan 8.370 nan 0.000 0.891 223 F N 2.925 122.810 119.950 -0.109 0.000 2.678 223 F HA 0.260 4.726 4.527 -0.101 0.000 0.291 223 F C 1.913 177.655 175.800 -0.098 0.000 1.123 223 F CA 1.044 58.978 58.000 -0.109 0.000 1.395 223 F CB 0.104 39.085 39.000 -0.032 0.000 1.121 223 F HN 0.549 nan 8.300 nan 0.000 0.592 224 E N 0.454 120.577 120.200 -0.129 0.000 2.008 224 E HA -0.181 4.107 4.350 -0.103 0.000 0.191 224 E C 1.596 178.063 176.600 -0.223 0.000 0.986 224 E CA 1.194 57.485 56.400 -0.181 0.000 0.807 224 E CB -0.390 29.273 29.700 -0.062 0.000 0.766 224 E HN 0.396 nan 8.360 nan 0.000 0.450 225 N N 0.797 119.399 118.700 -0.164 0.000 2.007 225 N HA -0.192 4.486 4.740 -0.103 0.000 0.197 225 N C 1.841 177.211 175.510 -0.234 0.000 1.050 225 N CA 1.182 54.135 53.050 -0.162 0.000 0.856 225 N CB -0.430 37.986 38.487 -0.118 0.000 1.050 225 N HN 0.229 nan 8.380 nan 0.000 0.423 226 E N 1.081 121.099 120.200 -0.304 0.000 2.086 226 E HA -0.235 4.053 4.350 -0.103 0.000 0.205 226 E C 1.933 178.204 176.600 -0.547 0.000 1.027 226 E CA 1.220 57.351 56.400 -0.448 0.000 0.830 226 E CB -0.330 29.020 29.700 -0.583 0.000 0.751 226 E HN 0.224 nan 8.360 nan 0.000 0.456 227 M N 0.426 119.655 119.600 -0.617 0.000 2.080 227 M HA -0.153 4.265 4.480 -0.103 0.000 0.260 227 M C 1.977 178.204 176.300 -0.121 0.000 1.068 227 M CA 2.287 57.399 55.300 -0.314 0.000 1.109 227 M CB -0.526 31.765 32.600 -0.514 0.000 1.342 227 M HN 0.053 nan 8.290 nan 0.000 0.405 228 A N -1.775 120.940 122.820 -0.175 0.000 1.878 228 A HA -0.036 4.222 4.320 -0.103 0.000 0.213 228 A C 2.204 179.742 177.584 -0.077 0.000 1.192 228 A CA 1.809 53.784 52.037 -0.103 0.000 0.619 228 A CB -1.251 17.684 19.000 -0.109 0.000 0.837 228 A HN 0.528 nan 8.150 nan 0.000 0.446 229 T N 0.529 115.023 114.554 -0.100 0.000 2.803 229 T HA -0.059 4.230 4.350 -0.103 0.000 0.269 229 T C 2.068 176.737 174.700 -0.052 0.000 1.052 229 T CA 1.366 63.421 62.100 -0.076 0.000 1.136 229 T CB -0.390 68.424 68.868 -0.091 0.000 0.864 229 T HN 0.573 nan 8.240 nan 0.000 0.467 230 A N 0.968 123.762 122.820 -0.044 0.000 2.024 230 A HA 0.148 4.406 4.320 -0.103 0.000 0.220 230 A C 2.136 179.736 177.584 0.026 0.000 1.164 230 A CA 1.617 53.669 52.037 0.025 0.000 0.643 230 A CB -0.507 18.581 19.000 0.147 0.000 0.806 230 A HN 0.505 nan 8.150 nan 0.000 0.451 231 A N -0.397 122.427 122.820 0.006 0.000 2.507 231 A HA 0.467 4.726 4.320 -0.103 0.000 0.270 231 A C 1.659 179.236 177.584 -0.011 0.000 1.318 231 A CA 0.820 52.857 52.037 0.000 0.000 0.924 231 A CB -0.424 18.575 19.000 -0.001 0.000 1.061 231 A HN 0.673 nan 8.150 nan 0.000 0.516 232 S N 0.122 115.813 115.700 -0.016 0.000 2.477 232 S HA 0.105 4.513 4.470 -0.103 0.000 0.162 232 S C 1.678 176.270 174.600 -0.014 0.000 0.909 232 S CA 1.183 59.372 58.200 -0.018 0.000 1.147 232 S CB -0.547 62.638 63.200 -0.025 0.000 0.740 232 S HN 0.763 nan 8.310 nan 0.000 0.478 233 S N -0.058 115.634 115.700 -0.014 0.000 3.200 233 S HA 0.440 4.848 4.470 -0.103 0.000 0.209 233 S C 0.903 175.497 174.600 -0.010 0.000 0.869 233 S CA 0.650 58.844 58.200 -0.011 0.000 0.820 233 S CB -0.793 62.401 63.200 -0.011 0.000 0.834 233 S HN 1.290 nan 8.310 nan 0.000 0.622 234 S N 0.276 115.968 115.700 -0.013 0.000 3.387 234 S HA -0.202 4.206 4.470 -0.103 0.000 0.633 234 S C 0.651 175.243 174.600 -0.013 0.000 2.641 234 S CA 0.952 59.142 58.200 -0.016 0.000 2.931 234 S CB -1.677 61.511 63.200 -0.021 0.000 0.327 234 S HN 1.117 nan 8.310 nan 0.000 1.716 235 S N -0.950 114.740 115.700 -0.016 0.000 3.446 235 S HA 0.574 4.982 4.470 -0.103 0.000 0.177 235 S C 1.236 175.834 174.600 -0.004 0.000 0.834 235 S CA 0.654 58.846 58.200 -0.013 0.000 1.201 235 S CB -0.546 62.640 63.200 -0.023 0.000 0.765 235 S HN 1.258 nan 8.310 nan 0.000 0.761 236 L N 0.690 121.908 121.223 -0.008 0.000 5.503 236 L HA -0.197 4.082 4.340 -0.103 0.000 0.451 236 L C 0.171 177.052 176.870 0.019 0.000 0.953 236 L CA 1.836 56.688 54.840 0.021 0.000 1.005 236 L CB -2.587 39.536 42.059 0.106 0.000 1.260 236 L HN 0.553 nan 8.230 nan 0.000 0.691 237 E N 1.000 121.211 120.200 0.018 0.000 2.384 237 E HA 0.408 4.697 4.350 -0.103 0.000 0.266 237 E C 0.237 176.850 176.600 0.022 0.000 1.012 237 E CA 0.387 56.800 56.400 0.021 0.000 0.901 237 E CB 1.087 30.800 29.700 0.020 0.000 0.967 237 E HN 0.184 nan 8.360 nan 0.000 0.435 238 K N 0.162 120.583 120.400 0.035 0.000 2.587 238 K HA 0.251 4.509 4.320 -0.103 0.000 0.276 238 K C -1.192 175.447 176.600 0.065 0.000 0.956 238 K CA -0.426 55.887 56.287 0.044 0.000 0.857 238 K CB 1.299 33.825 32.500 0.044 0.000 1.431 238 K HN 0.331 nan 8.250 nan 0.000 0.420 239 S N 1.507 117.244 115.700 0.061 0.000 2.576 239 S HA 0.181 4.589 4.470 -0.103 0.000 0.276 239 S C -0.950 173.718 174.600 0.113 0.000 1.339 239 S CA -0.321 57.922 58.200 0.072 0.000 1.039 239 S CB 0.213 63.432 63.200 0.032 0.000 0.902 239 S HN 0.456 nan 8.310 nan 0.000 0.516 240 Y N 1.634 121.929 120.300 -0.008 0.000 2.335 240 Y HA 0.363 4.855 4.550 -0.098 0.000 0.338 240 Y C -0.326 175.557 175.900 -0.028 0.000 0.977 240 Y CA -0.693 57.395 58.100 -0.021 0.000 1.114 240 Y CB 0.792 39.230 38.460 -0.037 0.000 1.182 240 Y HN 0.505 nan 8.280 nan 0.000 0.463 241 E N 5.972 125.827 120.200 -0.576 0.000 2.191 241 E HA 0.280 4.569 4.350 -0.103 0.000 0.278 241 E C -1.041 175.130 176.600 -0.716 0.000 0.972 241 E CA -0.545 55.590 56.400 -0.442 0.000 0.804 241 E CB 2.240 31.780 29.700 -0.267 0.000 1.110 241 E HN 0.611 nan 8.360 nan 0.000 0.394 242 L N 3.115 124.142 121.223 -0.328 0.000 2.635 242 L HA 0.307 4.585 4.340 -0.103 0.000 0.250 242 L C -1.278 175.527 176.870 -0.109 0.000 1.117 242 L CA -1.634 53.110 54.840 -0.160 0.000 0.834 242 L CB -0.259 41.826 42.059 0.042 0.000 1.544 242 L HN 0.348 nan 8.230 nan 0.000 0.511 243 P HA -0.033 nan 4.420 nan 0.000 0.250 243 P C -0.685 176.605 177.300 -0.017 0.000 1.239 243 P CA 0.887 63.973 63.100 -0.023 0.000 0.756 243 P CB 0.186 31.885 31.700 -0.002 0.000 1.013 244 D N -0.305 120.084 120.400 -0.018 0.000 3.234 244 D HA 0.262 4.840 4.640 -0.103 0.000 0.281 244 D C 0.964 177.244 176.300 -0.033 0.000 1.405 244 D CA 0.355 54.346 54.000 -0.014 0.000 1.115 244 D CB -0.404 40.400 40.800 0.006 0.000 1.198 244 D HN 0.057 nan 8.370 nan 0.000 0.388 245 G N 0.674 109.446 108.800 -0.047 0.000 2.618 245 G HA2 0.271 4.169 3.960 -0.103 0.000 0.280 245 G HA3 0.271 4.169 3.960 -0.103 0.000 0.280 245 G C -1.119 173.766 174.900 -0.026 0.000 1.458 245 G CA -0.718 44.364 45.100 -0.031 0.000 1.224 245 G HN 0.084 nan 8.290 nan 0.000 0.576 246 Q N 1.452 121.257 119.800 0.008 0.000 3.237 246 Q HA -0.065 4.213 4.340 -0.103 0.000 0.397 246 Q C 0.949 176.964 176.000 0.024 0.000 1.085 246 Q CA 0.125 55.943 55.803 0.025 0.000 1.207 246 Q CB 0.461 29.225 28.738 0.043 0.000 1.109 246 Q HN 1.024 nan 8.270 nan 0.000 0.476 247 V N 3.621 123.562 119.914 0.046 0.000 2.441 247 V HA 0.034 4.092 4.120 -0.103 0.000 0.279 247 V C 0.248 176.399 176.094 0.095 0.000 0.990 247 V CA -0.011 62.324 62.300 0.058 0.000 1.116 247 V CB -0.252 31.611 31.823 0.067 0.000 0.977 247 V HN 0.564 nan 8.190 nan 0.000 0.470 248 I N 5.303 125.893 120.570 0.034 0.000 2.243 248 I HA 0.146 4.254 4.170 -0.103 0.000 0.297 248 I C 1.227 177.439 176.117 0.157 0.000 1.161 248 I CA 0.602 61.896 61.300 -0.011 0.000 1.298 248 I CB 0.882 38.811 38.000 -0.119 0.000 1.475 248 I HN 0.869 nan 8.210 nan 0.000 0.561 249 T N 7.203 121.916 114.554 0.265 0.000 3.162 249 T HA 0.173 4.461 4.350 -0.103 0.000 0.264 249 T C 0.143 174.934 174.700 0.152 0.000 0.959 249 T CA -0.349 61.855 62.100 0.174 0.000 1.118 249 T CB -0.750 68.194 68.868 0.127 0.000 0.979 249 T HN 0.123 nan 8.240 nan 0.000 0.679 250 I N 5.017 125.649 120.570 0.103 0.000 2.307 250 I HA 0.417 4.526 4.170 -0.103 0.000 0.289 250 I C 1.087 177.211 176.117 0.012 0.000 1.021 250 I CA -0.302 61.025 61.300 0.045 0.000 1.224 250 I CB 0.636 38.647 38.000 0.018 0.000 1.376 250 I HN 0.769 nan 8.210 nan 0.000 0.470 251 G N 5.893 114.684 108.800 -0.014 0.000 2.553 251 G HA2 -0.002 3.896 3.960 -0.103 0.000 0.190 251 G HA3 -0.002 3.896 3.960 -0.103 0.000 0.190 251 G C 0.394 175.258 174.900 -0.060 0.000 1.217 251 G CA -0.285 44.812 45.100 -0.005 0.000 0.654 251 G HN 0.554 nan 8.290 nan 0.000 0.727 252 N N 1.059 119.713 118.700 -0.077 0.000 2.597 252 N HA 0.429 5.107 4.740 -0.103 0.000 0.269 252 N C 0.204 175.468 175.510 -0.409 0.000 1.204 252 N CA 0.167 53.154 53.050 -0.105 0.000 0.947 252 N CB 0.953 39.459 38.487 0.031 0.000 1.258 252 N HN 0.242 nan 8.380 nan 0.000 0.508 253 E N -0.461 119.335 120.200 -0.673 0.000 2.714 253 E HA 0.126 4.415 4.350 -0.103 0.000 0.240 253 E C 1.187 177.439 176.600 -0.579 0.000 1.102 253 E CA -0.096 56.011 56.400 -0.489 0.000 1.758 253 E CB -0.116 29.444 29.700 -0.234 0.000 2.849 253 E HN 0.070 nan 8.360 nan 0.000 1.071 254 R N 0.253 120.475 120.500 -0.464 0.000 2.244 254 R HA -0.177 4.102 4.340 -0.103 0.000 0.252 254 R C 1.027 177.267 176.300 -0.100 0.000 1.177 254 R CA 2.093 58.063 56.100 -0.217 0.000 1.004 254 R CB -0.184 30.076 30.300 -0.067 0.000 0.873 254 R HN 0.266 nan 8.270 nan 0.000 0.469 255 F N -3.709 116.273 119.950 0.054 0.000 2.728 255 F HA 0.394 4.861 4.527 -0.100 0.000 0.314 255 F C 1.486 177.330 175.800 0.075 0.000 1.094 255 F CA -0.809 57.247 58.000 0.094 0.000 1.217 255 F CB -0.064 39.029 39.000 0.154 0.000 1.056 255 F HN -0.258 nan 8.300 nan 0.000 0.577 256 R N 1.032 121.488 120.500 -0.074 0.000 2.062 256 R HA -0.079 4.199 4.340 -0.103 0.000 0.229 256 R C 2.189 178.546 176.300 0.095 0.000 1.128 256 R CA 1.822 57.964 56.100 0.069 0.000 0.960 256 R CB -0.966 29.327 30.300 -0.012 0.000 0.855 256 R HN 0.581 nan 8.270 nan 0.000 0.432 257 C N -0.587 118.734 119.300 0.034 0.000 2.432 257 C HA 0.142 4.540 4.460 -0.103 0.000 0.280 257 C C -0.694 174.307 174.990 0.018 0.000 1.353 257 C CA -0.165 58.939 59.018 0.144 0.000 1.766 257 C CB -1.216 26.575 27.740 0.085 0.000 1.924 257 C HN 0.188 nan 8.230 nan 0.000 0.509 258 P HA -0.068 nan 4.420 nan 0.000 0.219 258 P C 1.669 179.015 177.300 0.077 0.000 1.150 258 P CA 1.715 64.754 63.100 -0.102 0.000 0.814 258 P CB -0.112 31.430 31.700 -0.264 0.000 0.787 259 E N -0.288 119.921 120.200 0.015 0.000 2.110 259 E HA -0.166 4.123 4.350 -0.103 0.000 0.193 259 E C 1.672 178.267 176.600 -0.008 0.000 0.988 259 E CA 2.097 58.453 56.400 -0.074 0.000 0.804 259 E CB -1.284 28.184 29.700 -0.387 0.000 0.745 259 E HN 0.209 nan 8.360 nan 0.000 0.458 260 T N -0.120 114.433 114.554 -0.001 0.000 2.737 260 T HA -0.232 4.056 4.350 -0.103 0.000 0.269 260 T C 1.811 176.531 174.700 0.034 0.000 1.040 260 T CA 1.299 63.393 62.100 -0.010 0.000 1.142 260 T CB -0.497 68.322 68.868 -0.082 0.000 0.861 260 T HN 0.165 nan 8.240 nan 0.000 0.456 261 L N -0.205 121.076 121.223 0.096 0.000 2.265 261 L HA 0.253 4.531 4.340 -0.103 0.000 0.215 261 L C 1.527 178.425 176.870 0.046 0.000 1.117 261 L CA 1.268 56.160 54.840 0.087 0.000 0.782 261 L CB -0.676 41.483 42.059 0.166 0.000 0.914 261 L HN 0.236 nan 8.230 nan 0.000 0.441 262 F N -1.408 118.569 119.950 0.045 0.000 2.692 262 F HA 0.182 4.647 4.527 -0.104 0.000 0.303 262 F C 1.191 177.079 175.800 0.146 0.000 1.114 262 F CA -0.020 58.053 58.000 0.121 0.000 1.361 262 F CB 0.294 39.326 39.000 0.054 0.000 1.063 262 F HN 0.137 nan 8.300 nan 0.000 0.550 263 Q N -0.240 119.639 119.800 0.132 0.000 2.168 263 Q HA 0.205 4.483 4.340 -0.103 0.000 0.255 263 Q C -2.655 173.348 176.000 0.006 0.000 0.810 263 Q CA -1.307 54.537 55.803 0.068 0.000 1.018 263 Q CB -0.057 28.741 28.738 0.100 0.000 1.329 263 Q HN -0.073 nan 8.270 nan 0.000 0.387 264 P HA 0.057 nan 4.420 nan 0.000 0.256 264 P C -0.745 176.552 177.300 -0.005 0.000 1.173 264 P CA 0.544 63.628 63.100 -0.027 0.000 0.768 264 P CB 0.718 32.391 31.700 -0.045 0.000 0.758 265 S N 3.718 119.430 115.700 0.020 0.000 2.775 265 S HA 0.660 5.068 4.470 -0.103 0.000 0.277 265 S C -1.713 172.964 174.600 0.128 0.000 1.156 265 S CA -0.521 57.705 58.200 0.044 0.000 1.081 265 S CB -0.321 62.897 63.200 0.030 0.000 1.054 265 S HN 0.241 nan 8.310 nan 0.000 0.482 266 F N 4.788 124.705 119.950 -0.055 0.000 2.605 266 F HA 0.488 4.967 4.527 -0.081 0.000 0.320 266 F C -0.823 174.953 175.800 -0.040 0.000 1.159 266 F CA -0.914 57.054 58.000 -0.052 0.000 0.999 266 F CB 1.002 39.962 39.000 -0.067 0.000 1.258 266 F HN 0.537 nan 8.300 nan 0.000 0.464 267 I N 6.854 126.917 120.570 -0.846 0.000 2.671 267 I HA 0.315 4.423 4.170 -0.103 0.000 0.285 267 I C 1.055 176.947 176.117 -0.375 0.000 1.148 267 I CA 1.979 62.979 61.300 -0.499 0.000 1.386 267 I CB -0.086 37.659 38.000 -0.425 0.000 1.406 267 I HN 1.010 nan 8.210 nan 0.000 0.540 268 G N 6.057 114.744 108.800 -0.188 0.000 2.175 268 G HA2 -0.263 3.636 3.960 -0.103 0.000 0.244 268 G HA3 -0.263 3.636 3.960 -0.103 0.000 0.244 268 G C 0.237 175.105 174.900 -0.054 0.000 0.982 268 G CA 0.234 45.269 45.100 -0.108 0.000 0.641 268 G HN 0.573 nan 8.290 nan 0.000 0.527 269 M N 0.896 120.474 119.600 -0.037 0.000 2.353 269 M HA 0.370 4.788 4.480 -0.103 0.000 0.218 269 M C -0.386 175.930 176.300 0.026 0.000 1.044 269 M CA -0.544 54.776 55.300 0.033 0.000 0.615 269 M CB 1.457 34.150 32.600 0.154 0.000 1.531 269 M HN 0.128 nan 8.290 nan 0.000 0.378 270 E N 1.549 121.743 120.200 -0.010 0.000 2.373 270 E HA 0.312 4.600 4.350 -0.103 0.000 0.267 270 E C -0.204 176.384 176.600 -0.020 0.000 1.032 270 E CA 0.397 56.788 56.400 -0.015 0.000 0.889 270 E CB 0.916 30.600 29.700 -0.027 0.000 0.984 270 E HN 0.389 nan 8.360 nan 0.000 0.425 271 S N 3.150 118.832 115.700 -0.030 0.000 2.564 271 S HA 0.438 4.846 4.470 -0.103 0.000 0.141 271 S C -0.960 173.597 174.600 -0.071 0.000 1.474 271 S CA -0.132 58.038 58.200 -0.049 0.000 1.236 271 S CB -0.236 62.937 63.200 -0.045 0.000 1.481 271 S HN 0.710 nan 8.310 nan 0.000 0.397 272 A N 2.084 124.855 122.820 -0.080 0.000 2.581 272 A HA 0.413 4.671 4.320 -0.103 0.000 0.257 272 A C 0.890 178.383 177.584 -0.151 0.000 1.022 272 A CA 0.784 52.753 52.037 -0.114 0.000 0.812 272 A CB -0.491 18.447 19.000 -0.104 0.000 0.918 272 A HN 1.084 nan 8.150 nan 0.000 0.516 273 G N 2.541 111.226 108.800 -0.193 0.000 2.377 273 G HA2 0.499 4.398 3.960 -0.103 0.000 0.316 273 G HA3 0.499 4.398 3.960 -0.103 0.000 0.316 273 G C 0.728 175.445 174.900 -0.305 0.000 1.115 273 G CA -0.012 44.966 45.100 -0.202 0.000 0.952 273 G HN 0.830 nan 8.290 nan 0.000 0.441 274 I N 1.343 121.748 120.570 -0.275 0.000 4.773 274 I HA -0.384 3.724 4.170 -0.103 0.000 0.042 274 I C 2.199 178.218 176.117 -0.162 0.000 0.630 274 I CA 2.664 63.786 61.300 -0.296 0.000 0.606 274 I CB -1.528 36.050 38.000 -0.702 0.000 0.584 274 I HN 0.796 nan 8.210 nan 0.000 0.154 275 H N 1.212 120.158 119.070 -0.207 0.000 2.399 275 H HA 0.147 4.641 4.556 -0.104 0.000 0.300 275 H C 1.793 177.134 175.328 0.022 0.000 1.048 275 H CA 1.377 57.394 56.048 -0.052 0.000 1.370 275 H CB -0.493 29.290 29.762 0.034 0.000 1.428 275 H HN 0.508 nan 8.280 nan 0.000 0.534 276 E N 1.354 121.403 120.200 -0.253 0.000 2.058 276 E HA -0.115 4.173 4.350 -0.103 0.000 0.194 276 E C 2.269 178.885 176.600 0.028 0.000 0.997 276 E CA 2.167 58.523 56.400 -0.073 0.000 0.801 276 E CB -0.542 29.074 29.700 -0.141 0.000 0.746 276 E HN 0.494 nan 8.360 nan 0.000 0.450 277 T N 0.390 114.912 114.554 -0.053 0.000 2.665 277 T HA -0.194 4.094 4.350 -0.103 0.000 0.268 277 T C 1.961 176.653 174.700 -0.013 0.000 1.035 277 T CA 1.952 64.025 62.100 -0.045 0.000 1.151 277 T CB -0.766 68.049 68.868 -0.088 0.000 0.862 277 T HN 0.227 nan 8.240 nan 0.000 0.438 278 T N 1.060 115.622 114.554 0.013 0.000 2.720 278 T HA -0.129 4.160 4.350 -0.103 0.000 0.268 278 T C 1.623 176.366 174.700 0.071 0.000 1.037 278 T CA 1.300 63.414 62.100 0.024 0.000 1.144 278 T CB -0.545 68.353 68.868 0.050 0.000 0.864 278 T HN 0.406 nan 8.240 nan 0.000 0.444 279 Y N 2.653 122.958 120.300 0.007 0.000 2.097 279 Y HA -0.148 4.339 4.550 -0.104 0.000 0.282 279 Y C 1.827 177.728 175.900 0.002 0.000 1.152 279 Y CA 1.323 59.450 58.100 0.045 0.000 1.136 279 Y CB -0.871 37.636 38.460 0.078 0.000 0.975 279 Y HN 0.286 nan 8.280 nan 0.000 0.498 280 N N -0.944 117.717 118.700 -0.064 0.000 2.521 280 N HA -0.072 4.606 4.740 -0.103 0.000 0.188 280 N C 1.690 177.116 175.510 -0.140 0.000 1.146 280 N CA 0.542 53.492 53.050 -0.168 0.000 0.893 280 N CB -0.011 38.419 38.487 -0.094 0.000 0.975 280 N HN 0.183 nan 8.380 nan 0.000 0.451 281 S N 0.533 116.162 115.700 -0.119 0.000 2.404 281 S HA 0.175 4.583 4.470 -0.103 0.000 0.223 281 S C 1.713 176.210 174.600 -0.171 0.000 1.040 281 S CA 0.151 58.268 58.200 -0.138 0.000 0.957 281 S CB 0.135 63.268 63.200 -0.111 0.000 0.826 281 S HN 0.186 nan 8.310 nan 0.000 0.491 282 I N 1.208 121.662 120.570 -0.193 0.000 2.252 282 I HA -0.117 3.991 4.170 -0.103 0.000 0.245 282 I C 2.376 178.381 176.117 -0.185 0.000 1.102 282 I CA 1.090 62.242 61.300 -0.245 0.000 1.385 282 I CB -0.277 37.449 38.000 -0.457 0.000 1.064 282 I HN 0.355 nan 8.210 nan 0.000 0.414 283 M N 0.762 120.241 119.600 -0.201 0.000 2.539 283 M HA -0.156 4.263 4.480 -0.103 0.000 0.261 283 M C 1.592 177.808 176.300 -0.141 0.000 1.069 283 M CA 1.714 56.896 55.300 -0.197 0.000 1.081 283 M CB -0.404 31.981 32.600 -0.357 0.000 1.412 283 M HN -0.118 nan 8.290 nan 0.000 0.482 284 K N -1.331 118.983 120.400 -0.144 0.000 2.358 284 K HA 0.223 4.481 4.320 -0.103 0.000 0.200 284 K C -0.289 176.242 176.600 -0.116 0.000 1.030 284 K CA -0.187 56.024 56.287 -0.126 0.000 1.097 284 K CB 0.152 32.545 32.500 -0.178 0.000 0.862 284 K HN 0.308 nan 8.250 nan 0.000 0.534 285 C N 0.839 120.079 119.300 -0.099 0.000 2.639 285 C HA 0.095 4.493 4.460 -0.103 0.000 0.360 285 C C 1.638 176.629 174.990 0.002 0.000 1.351 285 C CA -0.740 58.264 59.018 -0.024 0.000 2.408 285 C CB 0.731 28.424 27.740 -0.079 0.000 2.517 285 C HN 0.536 nan 8.230 nan 0.000 0.696 286 D N -0.242 120.163 120.400 0.008 0.000 2.101 286 D HA 0.050 4.628 4.640 -0.103 0.000 0.286 286 D C 1.389 177.684 176.300 -0.009 0.000 1.145 286 D CA 0.980 54.984 54.000 0.008 0.000 0.883 286 D CB -0.004 40.797 40.800 0.002 0.000 0.935 286 D HN 0.627 nan 8.370 nan 0.000 0.313 287 I N -2.603 117.959 120.570 -0.013 0.000 4.187 287 I HA 0.205 4.314 4.170 -0.103 0.000 0.326 287 I C 0.941 177.051 176.117 -0.011 0.000 1.302 287 I CA -0.069 61.227 61.300 -0.007 0.000 1.196 287 I CB 0.385 38.386 38.000 0.000 0.000 1.095 287 I HN -0.121 nan 8.210 nan 0.000 0.411 288 D N 2.135 122.514 120.400 -0.035 0.000 2.320 288 D HA 0.109 4.687 4.640 -0.103 0.000 0.228 288 D C 1.591 177.836 176.300 -0.091 0.000 0.978 288 D CA 0.839 54.809 54.000 -0.049 0.000 0.905 288 D CB 0.491 41.258 40.800 -0.055 0.000 1.051 288 D HN 0.269 nan 8.370 nan 0.000 0.471 289 I N 2.896 123.356 120.570 -0.182 0.000 3.184 289 I HA 0.073 4.181 4.170 -0.103 0.000 0.311 289 I C 0.697 176.735 176.117 -0.130 0.000 1.243 289 I CA 0.028 61.188 61.300 -0.233 0.000 1.393 289 I CB -0.406 37.239 38.000 -0.592 0.000 1.471 289 I HN -0.183 nan 8.210 nan 0.000 0.540 290 R N 2.843 123.309 120.500 -0.056 0.000 2.090 290 R HA -0.134 4.144 4.340 -0.103 0.000 0.228 290 R C 1.778 178.101 176.300 0.039 0.000 1.110 290 R CA 1.213 57.310 56.100 -0.005 0.000 0.973 290 R CB -0.729 29.628 30.300 0.095 0.000 0.869 290 R HN 0.616 nan 8.270 nan 0.000 0.440 291 K N 1.427 121.858 120.400 0.052 0.000 1.976 291 K HA -0.243 4.015 4.320 -0.103 0.000 0.233 291 K C 1.451 178.117 176.600 0.110 0.000 1.032 291 K CA 2.177 58.520 56.287 0.094 0.000 1.032 291 K CB -0.764 31.772 32.500 0.059 0.000 0.733 291 K HN 0.047 nan 8.250 nan 0.000 0.448 292 D N 0.737 121.185 120.400 0.080 0.000 2.123 292 D HA -0.127 4.451 4.640 -0.103 0.000 0.196 292 D C 2.187 178.526 176.300 0.066 0.000 0.992 292 D CA 1.365 55.417 54.000 0.088 0.000 0.833 292 D CB -0.229 40.638 40.800 0.111 0.000 0.954 292 D HN 0.110 nan 8.370 nan 0.000 0.455 293 L N 0.555 121.784 121.223 0.011 0.000 2.010 293 L HA -0.258 4.021 4.340 -0.103 0.000 0.219 293 L C 2.441 179.265 176.870 -0.075 0.000 1.077 293 L CA 1.582 56.380 54.840 -0.071 0.000 0.773 293 L CB -1.338 40.612 42.059 -0.182 0.000 0.892 293 L HN 0.095 nan 8.230 nan 0.000 0.436 294 Y N -0.648 119.675 120.300 0.039 0.000 2.193 294 Y HA -0.271 4.218 4.550 -0.103 0.000 0.285 294 Y C 2.426 178.350 175.900 0.040 0.000 1.166 294 Y CA 1.413 59.540 58.100 0.045 0.000 1.181 294 Y CB -0.810 37.678 38.460 0.048 0.000 0.976 294 Y HN 0.202 nan 8.280 nan 0.000 0.520 295 A N -0.968 121.963 122.820 0.185 0.000 2.132 295 A HA 0.052 4.311 4.320 -0.103 0.000 0.213 295 A C 0.698 178.330 177.584 0.080 0.000 1.154 295 A CA 0.480 52.588 52.037 0.118 0.000 0.753 295 A CB -0.099 18.960 19.000 0.097 0.000 0.826 295 A HN 0.320 nan 8.150 nan 0.000 0.469 296 N N 0.883 119.623 118.700 0.066 0.000 2.757 296 N HA 0.107 4.785 4.740 -0.103 0.000 0.296 296 N C -1.289 174.236 175.510 0.026 0.000 1.874 296 N CA -0.088 52.988 53.050 0.043 0.000 0.885 296 N CB 0.191 38.702 38.487 0.040 0.000 1.242 296 N HN 0.511 nan 8.380 nan 0.000 0.488 297 N N 0.731 119.451 118.700 0.033 0.000 2.546 297 N HA 0.260 4.938 4.740 -0.103 0.000 0.238 297 N C -1.031 174.494 175.510 0.026 0.000 0.984 297 N CA -0.371 52.690 53.050 0.019 0.000 0.935 297 N CB 0.942 39.450 38.487 0.033 0.000 1.122 297 N HN -0.133 nan 8.380 nan 0.000 0.510 298 V N 4.327 124.251 119.914 0.017 0.000 2.472 298 V HA 0.407 4.465 4.120 -0.103 0.000 0.290 298 V C 0.302 176.407 176.094 0.019 0.000 1.037 298 V CA -0.482 61.829 62.300 0.019 0.000 0.908 298 V CB 1.602 33.435 31.823 0.016 0.000 0.985 298 V HN 0.693 nan 8.190 nan 0.000 0.454 299 M N 3.671 123.283 119.600 0.021 0.000 2.537 299 M HA 0.652 5.070 4.480 -0.103 0.000 0.324 299 M C -0.073 176.232 176.300 0.008 0.000 1.187 299 M CA -0.189 55.121 55.300 0.016 0.000 0.993 299 M CB 2.221 34.834 32.600 0.022 0.000 1.666 299 M HN 0.864 nan 8.290 nan 0.000 0.461 300 S N 0.405 116.105 115.700 0.001 0.000 2.720 300 S HA 0.978 5.386 4.470 -0.103 0.000 0.287 300 S C -0.395 174.188 174.600 -0.028 0.000 1.168 300 S CA -0.238 57.959 58.200 -0.005 0.000 0.832 300 S CB 1.758 64.968 63.200 0.015 0.000 1.166 300 S HN 1.355 nan 8.310 nan 0.000 0.493 301 G N -0.628 108.145 108.800 -0.044 0.000 2.895 301 G HA2 0.328 4.226 3.960 -0.103 0.000 0.686 301 G HA3 0.328 4.226 3.960 -0.103 0.000 0.686 301 G C 0.811 175.628 174.900 -0.137 0.000 1.108 301 G CA -0.074 44.984 45.100 -0.070 0.000 0.761 301 G HN 1.819 nan 8.290 nan 0.000 0.611 302 G N 0.382 109.088 108.800 -0.157 0.000 2.547 302 G HA2 -0.117 3.781 3.960 -0.103 0.000 0.221 302 G HA3 -0.117 3.781 3.960 -0.103 0.000 0.221 302 G C 1.509 176.191 174.900 -0.363 0.000 1.140 302 G CA 2.126 47.095 45.100 -0.220 0.000 0.760 302 G HN 1.454 nan 8.290 nan 0.000 0.583 303 T N 0.079 114.426 114.554 -0.345 0.000 3.244 303 T HA 0.228 4.516 4.350 -0.103 0.000 0.254 303 T C 1.934 176.384 174.700 -0.417 0.000 1.024 303 T CA 0.920 62.673 62.100 -0.580 0.000 0.920 303 T CB -0.028 68.701 68.868 -0.231 0.000 1.042 303 T HN 0.505 nan 8.240 nan 0.000 0.572 304 T N -1.733 112.653 114.554 -0.279 0.000 3.092 304 T HA 0.302 4.590 4.350 -0.103 0.000 0.258 304 T C 1.648 176.241 174.700 -0.179 0.000 1.031 304 T CA -0.225 61.790 62.100 -0.142 0.000 0.925 304 T CB -0.227 68.616 68.868 -0.042 0.000 1.036 304 T HN 0.229 nan 8.240 nan 0.000 0.544 305 M N 0.379 119.782 119.600 -0.328 0.000 2.506 305 M HA 0.215 4.633 4.480 -0.103 0.000 0.260 305 M C -0.413 175.810 176.300 -0.129 0.000 1.104 305 M CA 0.105 55.276 55.300 -0.215 0.000 1.112 305 M CB -0.248 32.228 32.600 -0.208 0.000 1.401 305 M HN 0.227 nan 8.290 nan 0.000 0.473 306 Y N 1.521 121.790 120.300 -0.051 0.000 2.881 306 Y HA -0.008 4.476 4.550 -0.111 0.000 0.335 306 Y C -2.021 173.773 175.900 -0.177 0.000 1.263 306 Y CA -2.151 55.896 58.100 -0.088 0.000 1.572 306 Y CB -1.236 37.208 38.460 -0.027 0.000 1.237 306 Y HN 0.013 nan 8.280 nan 0.000 0.568 307 P HA 0.190 nan 4.420 nan 0.000 0.264 307 P C 0.784 177.830 177.300 -0.422 0.000 1.229 307 P CA 1.290 64.120 63.100 -0.450 0.000 0.780 307 P CB 0.500 31.664 31.700 -0.894 0.000 0.808 308 G N 3.371 112.073 108.800 -0.165 0.000 2.551 308 G HA2 -0.219 3.680 3.960 -0.103 0.000 0.186 308 G HA3 -0.219 3.680 3.960 -0.103 0.000 0.186 308 G C 0.863 175.733 174.900 -0.050 0.000 1.002 308 G CA 0.043 45.097 45.100 -0.076 0.000 0.723 308 G HN 0.520 nan 8.290 nan 0.000 0.481 309 I N 1.505 122.078 120.570 0.005 0.000 2.493 309 I HA 0.158 4.266 4.170 -0.103 0.000 0.254 309 I C 2.713 178.888 176.117 0.097 0.000 1.160 309 I CA 2.060 63.411 61.300 0.085 0.000 1.445 309 I CB 0.035 38.160 38.000 0.209 0.000 1.086 309 I HN 0.331 nan 8.210 nan 0.000 0.433 310 A N 0.088 122.939 122.820 0.051 0.000 1.898 310 A HA -0.155 4.103 4.320 -0.103 0.000 0.214 310 A C 1.793 179.398 177.584 0.037 0.000 1.183 310 A CA 1.688 53.757 52.037 0.054 0.000 0.622 310 A CB -0.503 18.516 19.000 0.032 0.000 0.824 310 A HN 0.413 nan 8.150 nan 0.000 0.444 311 D N -0.698 119.706 120.400 0.006 0.000 2.149 311 D HA -0.079 4.499 4.640 -0.103 0.000 0.201 311 D C 2.053 178.332 176.300 -0.035 0.000 0.972 311 D CA 1.204 55.199 54.000 -0.009 0.000 0.835 311 D CB -0.215 40.576 40.800 -0.015 0.000 0.966 311 D HN 0.323 nan 8.370 nan 0.000 0.476 312 R N 0.305 120.756 120.500 -0.082 0.000 2.073 312 R HA -0.014 4.265 4.340 -0.103 0.000 0.234 312 R C 1.962 178.210 176.300 -0.087 0.000 1.134 312 R CA 1.136 57.119 56.100 -0.196 0.000 0.952 312 R CB -0.419 29.600 30.300 -0.468 0.000 0.850 312 R HN 0.048 nan 8.270 nan 0.000 0.433 313 M N 0.385 120.034 119.600 0.081 0.000 2.117 313 M HA -0.160 4.258 4.480 -0.103 0.000 0.262 313 M C 2.132 178.490 176.300 0.096 0.000 1.065 313 M CA 1.749 57.155 55.300 0.177 0.000 1.114 313 M CB -0.948 31.779 32.600 0.210 0.000 1.361 313 M HN 0.227 nan 8.290 nan 0.000 0.408 314 Q N 1.519 121.354 119.800 0.059 0.000 2.077 314 Q HA -0.216 4.062 4.340 -0.103 0.000 0.206 314 Q C 1.829 177.844 176.000 0.026 0.000 0.989 314 Q CA 2.681 58.511 55.803 0.044 0.000 0.853 314 Q CB -0.311 28.444 28.738 0.028 0.000 0.907 314 Q HN 0.662 nan 8.270 nan 0.000 0.418 315 K N -0.968 119.434 120.400 0.002 0.000 2.007 315 K HA -0.119 4.140 4.320 -0.103 0.000 0.206 315 K C 2.069 178.664 176.600 -0.007 0.000 1.047 315 K CA 1.382 57.662 56.287 -0.011 0.000 0.937 315 K CB -0.406 32.074 32.500 -0.032 0.000 0.718 315 K HN 0.028 nan 8.250 nan 0.000 0.438 316 E N 1.415 121.608 120.200 -0.012 0.000 2.058 316 E HA -0.164 4.124 4.350 -0.103 0.000 0.194 316 E C 2.023 178.648 176.600 0.041 0.000 0.997 316 E CA 1.913 58.302 56.400 -0.018 0.000 0.801 316 E CB -0.282 29.367 29.700 -0.085 0.000 0.746 316 E HN 0.615 nan 8.360 nan 0.000 0.450 317 I N -2.225 118.396 120.570 0.086 0.000 2.546 317 I HA -0.119 3.990 4.170 -0.103 0.000 0.255 317 I C 1.680 177.835 176.117 0.064 0.000 1.163 317 I CA 1.420 62.791 61.300 0.119 0.000 1.457 317 I CB -0.520 37.590 38.000 0.184 0.000 1.092 317 I HN -0.112 nan 8.210 nan 0.000 0.434 318 T N 1.350 115.925 114.554 0.034 0.000 2.995 318 T HA 0.127 4.415 4.350 -0.103 0.000 0.269 318 T C 2.072 176.746 174.700 -0.044 0.000 1.091 318 T CA 1.148 63.241 62.100 -0.011 0.000 1.128 318 T CB -0.145 68.720 68.868 -0.006 0.000 0.891 318 T HN 0.574 nan 8.240 nan 0.000 0.492 319 A N 1.150 123.947 122.820 -0.038 0.000 1.968 319 A HA 0.156 4.414 4.320 -0.103 0.000 0.217 319 A C 2.167 179.681 177.584 -0.116 0.000 1.169 319 A CA 0.867 52.872 52.037 -0.054 0.000 0.638 319 A CB -0.548 18.438 19.000 -0.023 0.000 0.812 319 A HN 0.466 nan 8.150 nan 0.000 0.446 320 L N -0.690 120.426 121.223 -0.177 0.000 2.095 320 L HA 0.124 4.402 4.340 -0.103 0.000 0.204 320 L C 1.620 178.106 176.870 -0.641 0.000 1.080 320 L CA 0.464 55.021 54.840 -0.471 0.000 0.759 320 L CB -0.436 41.316 42.059 -0.511 0.000 0.914 320 L HN 0.337 nan 8.230 nan 0.000 0.439 321 A N 0.801 123.438 122.820 -0.305 0.000 2.340 321 A HA 0.445 4.703 4.320 -0.103 0.000 0.268 321 A C -2.190 175.329 177.584 -0.109 0.000 1.100 321 A CA -1.177 50.780 52.037 -0.134 0.000 0.803 321 A CB -0.401 18.542 19.000 -0.095 0.000 1.043 321 A HN -0.021 nan 8.150 nan 0.000 0.488 322 P HA 0.104 nan 4.420 nan 0.000 0.275 322 P C 0.549 177.801 177.300 -0.079 0.000 1.227 322 P CA -0.110 62.964 63.100 -0.042 0.000 0.781 322 P CB 1.475 33.182 31.700 0.011 0.000 0.906 323 S N 1.601 117.267 115.700 -0.056 0.000 2.469 323 S HA -0.097 4.311 4.470 -0.103 0.000 0.238 323 S C 1.532 176.094 174.600 -0.064 0.000 0.998 323 S CA 1.728 59.893 58.200 -0.059 0.000 0.957 323 S CB -0.930 62.248 63.200 -0.038 0.000 0.764 323 S HN 0.688 nan 8.310 nan 0.000 0.514 324 T N 0.040 114.556 114.554 -0.064 0.000 3.098 324 T HA 0.069 4.357 4.350 -0.103 0.000 0.266 324 T C 0.868 175.524 174.700 -0.074 0.000 1.145 324 T CA 0.058 62.125 62.100 -0.055 0.000 1.092 324 T CB -0.597 68.248 68.868 -0.039 0.000 0.908 324 T HN 0.200 nan 8.240 nan 0.000 0.526 325 M N 2.327 121.850 119.600 -0.129 0.000 3.082 325 M HA -0.060 4.358 4.480 -0.103 0.000 0.446 325 M C 0.687 176.945 176.300 -0.070 0.000 1.685 325 M CA 0.393 55.598 55.300 -0.158 0.000 1.307 325 M CB -1.019 31.469 32.600 -0.187 0.000 1.820 325 M HN 0.105 nan 8.290 nan 0.000 0.490 326 K N 3.705 124.082 120.400 -0.038 0.000 2.715 326 K HA 0.258 4.516 4.320 -0.103 0.000 0.248 326 K C -0.050 176.574 176.600 0.041 0.000 1.276 326 K CA -0.078 56.213 56.287 0.006 0.000 1.209 326 K CB -0.753 31.759 32.500 0.020 0.000 1.509 326 K HN 0.597 nan 8.250 nan 0.000 0.261 327 I N 1.684 122.276 120.570 0.036 0.000 2.588 327 I HA 0.012 4.120 4.170 -0.103 0.000 0.283 327 I C 0.618 176.787 176.117 0.088 0.000 1.119 327 I CA 0.355 61.718 61.300 0.104 0.000 1.419 327 I CB 0.537 38.597 38.000 0.100 0.000 1.394 327 I HN 0.062 nan 8.210 nan 0.000 0.562 328 K N 6.978 127.441 120.400 0.104 0.000 2.615 328 K HA 0.349 4.608 4.320 -0.103 0.000 0.249 328 K C -0.972 175.673 176.600 0.076 0.000 0.977 328 K CA -0.749 55.584 56.287 0.075 0.000 0.833 328 K CB 1.293 33.827 32.500 0.057 0.000 1.208 328 K HN 0.351 nan 8.250 nan 0.000 0.443 329 I N 5.064 125.676 120.570 0.070 0.000 2.752 329 I HA 0.044 4.153 4.170 -0.103 0.000 0.287 329 I C 0.461 176.605 176.117 0.045 0.000 1.188 329 I CA 0.228 61.565 61.300 0.061 0.000 1.427 329 I CB 0.269 38.307 38.000 0.063 0.000 1.365 329 I HN 0.536 nan 8.210 nan 0.000 0.585 330 I N 5.529 126.123 120.570 0.039 0.000 2.464 330 I HA 0.318 4.426 4.170 -0.103 0.000 0.277 330 I C 0.184 176.316 176.117 0.026 0.000 1.040 330 I CA -0.461 60.856 61.300 0.029 0.000 1.153 330 I CB 1.274 39.289 38.000 0.024 0.000 1.274 330 I HN 0.588 nan 8.210 nan 0.000 0.469 331 A N 7.543 130.378 122.820 0.024 0.000 2.391 331 A HA 0.656 4.914 4.320 -0.103 0.000 0.316 331 A C -2.322 175.269 177.584 0.012 0.000 1.381 331 A CA -1.312 50.736 52.037 0.019 0.000 0.998 331 A CB -0.441 18.571 19.000 0.020 0.000 1.147 331 A HN 0.360 nan 8.150 nan 0.000 0.545 332 P HA 0.087 nan 4.420 nan 0.000 0.269 332 P C -1.618 175.685 177.300 0.005 0.000 1.217 332 P CA -0.906 62.201 63.100 0.011 0.000 0.783 332 P CB 0.549 32.259 31.700 0.016 0.000 0.898 333 P HA -0.105 nan 4.420 nan 0.000 0.217 333 P C 0.509 177.813 177.300 0.005 0.000 1.154 333 P CA 1.399 64.502 63.100 0.005 0.000 0.841 333 P CB 0.071 31.779 31.700 0.012 0.000 0.788 334 E N 0.958 121.175 120.200 0.027 0.000 2.438 334 E HA -0.091 4.197 4.350 -0.103 0.000 0.192 334 E C 1.179 177.793 176.600 0.024 0.000 1.110 334 E CA 0.042 56.472 56.400 0.050 0.000 0.893 334 E CB -1.355 28.411 29.700 0.110 0.000 0.990 334 E HN 0.442 nan 8.360 nan 0.000 0.490 335 R N 1.890 122.381 120.500 -0.016 0.000 2.849 335 R HA 0.082 4.360 4.340 -0.103 0.000 0.238 335 R C 0.736 176.987 176.300 -0.081 0.000 1.403 335 R CA 0.251 56.336 56.100 -0.026 0.000 1.303 335 R CB -0.403 29.882 30.300 -0.024 0.000 1.191 335 R HN 0.251 nan 8.270 nan 0.000 0.533 336 K N -1.469 118.839 120.400 -0.153 0.000 2.402 336 K HA 0.082 4.340 4.320 -0.103 0.000 0.204 336 K C -0.160 176.309 176.600 -0.218 0.000 1.056 336 K CA -0.327 55.808 56.287 -0.252 0.000 1.069 336 K CB 0.441 32.690 32.500 -0.417 0.000 0.888 336 K HN 0.142 nan 8.250 nan 0.000 0.546 337 Y N 1.013 121.328 120.300 0.026 0.000 2.666 337 Y HA 0.122 4.611 4.550 -0.103 0.000 0.260 337 Y C 2.035 178.022 175.900 0.146 0.000 1.089 337 Y CA -0.480 57.662 58.100 0.070 0.000 1.246 337 Y CB 0.803 39.299 38.460 0.059 0.000 1.353 337 Y HN 0.183 nan 8.280 nan 0.000 0.558 338 S N -0.516 115.328 115.700 0.240 0.000 2.365 338 S HA -0.208 4.200 4.470 -0.103 0.000 0.225 338 S C 1.941 176.647 174.600 0.178 0.000 1.039 338 S CA 1.782 60.090 58.200 0.180 0.000 1.033 338 S CB -1.179 62.084 63.200 0.105 0.000 0.887 338 S HN 0.117 nan 8.310 nan 0.000 0.447 339 V N -0.053 119.961 119.914 0.167 0.000 2.370 339 V HA -0.215 3.843 4.120 -0.103 0.000 0.252 339 V C 2.119 178.317 176.094 0.174 0.000 1.068 339 V CA 2.226 64.612 62.300 0.143 0.000 1.061 339 V CB -1.158 30.739 31.823 0.124 0.000 0.656 339 V HN 0.777 nan 8.190 nan 0.000 0.455 340 W N -0.044 121.292 121.300 0.060 0.000 2.576 340 W HA 0.124 4.723 4.660 -0.103 0.000 0.275 340 W C 2.131 178.668 176.519 0.029 0.000 1.241 340 W CA 0.604 57.968 57.345 0.032 0.000 1.328 340 W CB 0.004 29.466 29.460 0.003 0.000 1.092 340 W HN 0.156 nan 8.180 nan 0.000 0.586 341 I N 0.743 121.438 120.570 0.209 0.000 2.286 341 I HA -0.176 3.933 4.170 -0.103 0.000 0.248 341 I C 2.608 178.702 176.117 -0.039 0.000 1.115 341 I CA 1.458 62.797 61.300 0.065 0.000 1.392 341 I CB -1.210 36.903 38.000 0.188 0.000 1.065 341 I HN 0.153 nan 8.210 nan 0.000 0.418 342 G N 0.905 109.727 108.800 0.037 0.000 2.446 342 G HA2 -0.213 3.685 3.960 -0.103 0.000 0.217 342 G HA3 -0.213 3.685 3.960 -0.103 0.000 0.217 342 G C 1.709 176.597 174.900 -0.020 0.000 1.168 342 G CA 0.927 46.106 45.100 0.131 0.000 0.771 342 G HN 0.482 nan 8.290 nan 0.000 0.551 343 G N 0.403 109.096 108.800 -0.178 0.000 2.511 343 G HA2 -0.260 3.638 3.960 -0.103 0.000 0.216 343 G HA3 -0.260 3.638 3.960 -0.103 0.000 0.216 343 G C 2.088 176.732 174.900 -0.427 0.000 1.218 343 G CA 1.713 46.626 45.100 -0.313 0.000 0.788 343 G HN 0.480 nan 8.290 nan 0.000 0.560 344 S N 0.241 115.547 115.700 -0.657 0.000 2.372 344 S HA -0.138 4.270 4.470 -0.103 0.000 0.227 344 S C 2.442 176.867 174.600 -0.292 0.000 1.044 344 S CA 1.517 59.366 58.200 -0.585 0.000 1.050 344 S CB -0.332 62.364 63.200 -0.839 0.000 0.901 344 S HN 0.370 nan 8.310 nan 0.000 0.447 345 I N 0.702 121.153 120.570 -0.199 0.000 2.226 345 I HA -0.142 3.966 4.170 -0.103 0.000 0.245 345 I C 2.219 178.250 176.117 -0.142 0.000 1.100 345 I CA 0.807 62.048 61.300 -0.099 0.000 1.374 345 I CB -0.323 37.663 38.000 -0.024 0.000 1.057 345 I HN 0.297 nan 8.210 nan 0.000 0.413 346 L N 0.719 121.806 121.223 -0.228 0.000 2.353 346 L HA -0.099 4.179 4.340 -0.103 0.000 0.220 346 L C 2.261 178.488 176.870 -1.070 0.000 1.133 346 L CA 1.644 56.117 54.840 -0.612 0.000 0.798 346 L CB -0.522 41.130 42.059 -0.678 0.000 0.922 346 L HN 0.185 nan 8.230 nan 0.000 0.445 347 A N -2.385 120.065 122.820 -0.618 0.000 1.887 347 A HA 0.090 4.348 4.320 -0.103 0.000 0.210 347 A C 1.767 179.273 177.584 -0.130 0.000 1.221 347 A CA 0.643 52.439 52.037 -0.401 0.000 0.635 347 A CB -0.459 18.506 19.000 -0.058 0.000 0.881 347 A HN 0.261 nan 8.150 nan 0.000 0.456 348 S N 0.389 116.040 115.700 -0.081 0.000 4.175 348 S HA 0.414 4.822 4.470 -0.103 0.000 0.193 348 S C -0.704 173.886 174.600 -0.018 0.000 1.373 348 S CA 0.003 58.202 58.200 -0.002 0.000 0.908 348 S CB -1.060 62.146 63.200 0.011 0.000 1.547 348 S HN 0.351 nan 8.310 nan 0.000 0.440 349 L N 1.523 122.739 121.223 -0.011 0.000 2.409 349 L HA 0.469 4.747 4.340 -0.103 0.000 0.272 349 L C 0.875 177.794 176.870 0.080 0.000 0.980 349 L CA 0.076 54.917 54.840 0.001 0.000 0.826 349 L CB 1.593 43.602 42.059 -0.084 0.000 1.268 349 L HN 0.197 nan 8.230 nan 0.000 0.407 350 S N 0.579 116.317 115.700 0.063 0.000 2.402 350 S HA -0.138 4.270 4.470 -0.103 0.000 0.229 350 S C 1.369 176.014 174.600 0.075 0.000 1.021 350 S CA 1.628 59.869 58.200 0.069 0.000 0.974 350 S CB -0.459 62.767 63.200 0.043 0.000 0.800 350 S HN 0.889 nan 8.310 nan 0.000 0.484 351 T N -0.861 113.736 114.554 0.072 0.000 3.088 351 T HA 0.178 4.466 4.350 -0.103 0.000 0.259 351 T C 1.247 175.973 174.700 0.044 0.000 1.122 351 T CA 0.053 62.184 62.100 0.051 0.000 1.095 351 T CB -0.420 68.469 68.868 0.035 0.000 0.930 351 T HN 0.280 nan 8.240 nan 0.000 0.508 352 F N 2.355 122.240 119.950 -0.109 0.000 2.407 352 F HA 0.092 4.557 4.527 -0.103 0.000 0.299 352 F C 2.410 178.049 175.800 -0.268 0.000 1.097 352 F CA 0.375 58.222 58.000 -0.256 0.000 1.422 352 F CB -0.295 38.497 39.000 -0.347 0.000 1.067 352 F HN 0.121 nan 8.300 nan 0.000 0.539 353 Q N 0.450 120.265 119.800 0.025 0.000 2.217 353 Q HA -0.266 4.013 4.340 -0.103 0.000 0.209 353 Q C 1.784 177.811 176.000 0.045 0.000 0.988 353 Q CA 2.054 57.976 55.803 0.198 0.000 0.878 353 Q CB -0.463 28.395 28.738 0.199 0.000 0.909 353 Q HN 0.381 nan 8.270 nan 0.000 0.424 354 Q N -0.817 118.908 119.800 -0.126 0.000 2.167 354 Q HA -0.011 4.267 4.340 -0.103 0.000 0.202 354 Q C 1.496 177.336 176.000 -0.267 0.000 0.970 354 Q CA 0.982 56.702 55.803 -0.138 0.000 0.855 354 Q CB -0.169 28.498 28.738 -0.119 0.000 0.911 354 Q HN 0.456 nan 8.270 nan 0.000 0.438 355 M N -0.762 118.462 119.600 -0.627 0.000 2.628 355 M HA 0.032 4.450 4.480 -0.103 0.000 0.232 355 M C -0.340 175.503 176.300 -0.762 0.000 1.128 355 M CA -0.018 54.794 55.300 -0.814 0.000 1.040 355 M CB -0.719 31.104 32.600 -1.294 0.000 1.608 355 M HN 0.120 nan 8.290 nan 0.000 0.507 356 W N 0.922 121.984 121.300 -0.395 0.000 2.202 356 W HA 0.260 4.858 4.660 -0.104 0.000 0.332 356 W C 0.333 176.863 176.519 0.018 0.000 1.263 356 W CA -0.765 56.502 57.345 -0.131 0.000 1.223 356 W CB 0.650 30.079 29.460 -0.052 0.000 1.128 356 W HN -0.092 nan 8.180 nan 0.000 0.573 357 I N 3.369 124.213 120.570 0.456 0.000 2.301 357 I HA 0.121 4.229 4.170 -0.103 0.000 0.292 357 I C 0.710 177.061 176.117 0.390 0.000 1.046 357 I CA -0.477 61.041 61.300 0.365 0.000 1.282 357 I CB -0.524 37.738 38.000 0.437 0.000 1.409 357 I HN 0.372 nan 8.210 nan 0.000 0.484 358 T N 2.485 117.161 114.554 0.203 0.000 2.927 358 T HA 0.331 4.620 4.350 -0.103 0.000 0.281 358 T C 1.291 176.004 174.700 0.022 0.000 0.998 358 T CA -0.710 61.494 62.100 0.173 0.000 1.019 358 T CB 1.674 70.603 68.868 0.101 0.000 1.061 358 T HN 0.593 nan 8.240 nan 0.000 0.518 359 K N 0.731 121.201 120.400 0.115 0.000 2.128 359 K HA -0.384 3.874 4.320 -0.103 0.000 0.220 359 K C 2.102 178.689 176.600 -0.021 0.000 1.049 359 K CA 2.537 58.851 56.287 0.046 0.000 0.948 359 K CB -0.883 31.665 32.500 0.081 0.000 0.742 359 K HN 0.729 nan 8.250 nan 0.000 0.465 360 Q N 0.484 120.277 119.800 -0.010 0.000 2.061 360 Q HA -0.086 4.192 4.340 -0.103 0.000 0.195 360 Q C 2.105 178.079 176.000 -0.044 0.000 0.967 360 Q CA 1.280 57.071 55.803 -0.019 0.000 0.829 360 Q CB 0.034 28.767 28.738 -0.008 0.000 0.900 360 Q HN 0.569 nan 8.270 nan 0.000 0.450 361 E N -0.368 119.809 120.200 -0.038 0.000 2.171 361 E HA -0.251 4.037 4.350 -0.103 0.000 0.197 361 E C 1.696 178.239 176.600 -0.096 0.000 0.997 361 E CA 1.310 57.682 56.400 -0.047 0.000 0.810 361 E CB -0.198 29.497 29.700 -0.007 0.000 0.738 361 E HN 0.387 nan 8.360 nan 0.000 0.467 362 Y N 1.897 122.026 120.300 -0.285 0.000 2.133 362 Y HA -0.191 4.297 4.550 -0.103 0.000 0.287 362 Y C 1.865 177.634 175.900 -0.218 0.000 1.134 362 Y CA 1.704 59.585 58.100 -0.365 0.000 1.133 362 Y CB -0.012 37.962 38.460 -0.810 0.000 0.987 362 Y HN -0.062 nan 8.280 nan 0.000 0.502 363 D N -0.033 120.271 120.400 -0.159 0.000 2.144 363 D HA -0.156 4.422 4.640 -0.103 0.000 0.199 363 D C 1.956 178.154 176.300 -0.169 0.000 0.984 363 D CA 1.595 55.511 54.000 -0.139 0.000 0.834 363 D CB -0.165 40.608 40.800 -0.044 0.000 0.955 363 D HN 0.558 nan 8.370 nan 0.000 0.465 364 E N 0.294 120.407 120.200 -0.145 0.000 2.006 364 E HA -0.030 4.258 4.350 -0.103 0.000 0.192 364 E C 1.649 178.155 176.600 -0.157 0.000 0.993 364 E CA 1.202 57.529 56.400 -0.123 0.000 0.808 364 E CB 0.038 29.685 29.700 -0.088 0.000 0.764 364 E HN 0.185 nan 8.360 nan 0.000 0.449 365 A N 0.258 122.962 122.820 -0.193 0.000 2.431 365 A HA 0.464 4.722 4.320 -0.103 0.000 0.239 365 A C 0.791 178.236 177.584 -0.232 0.000 1.230 365 A CA 0.567 52.501 52.037 -0.172 0.000 0.928 365 A CB 0.434 19.366 19.000 -0.113 0.000 1.006 365 A HN 0.306 nan 8.150 nan 0.000 0.520 366 G N -0.321 108.219 108.800 -0.432 0.000 2.829 366 G HA2 -0.127 3.771 3.960 -0.103 0.000 0.628 366 G HA3 -0.127 3.771 3.960 -0.103 0.000 0.628 366 G C -1.440 173.290 174.900 -0.283 0.000 1.412 366 G CA -0.302 44.500 45.100 -0.497 0.000 0.864 366 G HN 0.062 nan 8.290 nan 0.000 0.544 367 P HA -0.060 nan 4.420 nan 0.000 0.216 367 P C 1.980 179.386 177.300 0.176 0.000 1.150 367 P CA 2.088 65.328 63.100 0.232 0.000 0.843 367 P CB -0.040 31.779 31.700 0.197 0.000 0.787 368 S N -0.782 114.974 115.700 0.094 0.000 2.474 368 S HA -0.092 4.316 4.470 -0.103 0.000 0.235 368 S C 1.803 176.475 174.600 0.120 0.000 0.997 368 S CA 0.415 58.682 58.200 0.112 0.000 0.949 368 S CB -1.133 62.113 63.200 0.077 0.000 0.766 368 S HN 0.186 nan 8.310 nan 0.000 0.517 369 I N 1.669 122.294 120.570 0.091 0.000 2.423 369 I HA -0.175 3.933 4.170 -0.103 0.000 0.254 369 I C 1.709 177.908 176.117 0.137 0.000 1.151 369 I CA 1.036 62.387 61.300 0.085 0.000 1.421 369 I CB -0.033 38.001 38.000 0.056 0.000 1.079 369 I HN 0.114 nan 8.210 nan 0.000 0.431 370 V N 0.410 120.435 119.914 0.186 0.000 2.626 370 V HA -0.281 3.778 4.120 -0.103 0.000 0.252 370 V C 2.317 178.533 176.094 0.203 0.000 1.067 370 V CA 2.078 64.493 62.300 0.192 0.000 1.081 370 V CB -1.022 30.917 31.823 0.194 0.000 0.686 370 V HN 0.565 nan 8.190 nan 0.000 0.468 371 H N 0.677 119.802 119.070 0.091 0.000 2.329 371 H HA 0.064 4.559 4.556 -0.102 0.000 0.306 371 H C 2.386 177.766 175.328 0.088 0.000 1.062 371 H CA 1.471 57.578 56.048 0.098 0.000 1.364 371 H CB -0.143 29.675 29.762 0.094 0.000 1.409 371 H HN 0.127 nan 8.280 nan 0.000 0.519 372 R N 0.284 120.801 120.500 0.030 0.000 2.226 372 R HA -0.145 4.133 4.340 -0.103 0.000 0.246 372 R C 1.596 177.876 176.300 -0.034 0.000 1.161 372 R CA 1.551 57.603 56.100 -0.080 0.000 0.997 372 R CB -0.013 30.262 30.300 -0.042 0.000 0.870 372 R HN 0.274 nan 8.270 nan 0.000 0.465 373 K N -1.014 119.415 120.400 0.048 0.000 2.358 373 K HA 0.022 4.280 4.320 -0.103 0.000 0.197 373 K C 1.359 178.023 176.600 0.106 0.000 1.025 373 K CA -0.020 56.303 56.287 0.059 0.000 1.104 373 K CB 0.311 32.858 32.500 0.078 0.000 0.855 373 K HN 0.072 nan 8.250 nan 0.000 0.531 374 C N -0.236 119.154 119.300 0.150 0.000 2.937 374 C HA 0.461 4.859 4.460 -0.103 0.000 0.426 374 C C -0.219 174.939 174.990 0.281 0.000 1.321 374 C CA -0.269 58.883 59.018 0.223 0.000 2.082 374 C CB 0.035 27.927 27.740 0.254 0.000 2.834 374 C HN 0.450 nan 8.230 nan 0.000 0.593 375 F N 0.000 119.943 119.950 -0.012 0.000 2.286 375 F HA 0.000 4.465 4.527 -0.103 0.000 0.279 375 F CA 0.000 57.933 58.000 -0.112 0.000 1.383 375 F CB 0.000 39.021 39.000 0.034 0.000 1.145 375 F HN 0.000 nan 8.300 nan 0.000 0.574