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 1jt2_1_A DATA FIRST_RESID 30 DATA SEQUENCE SLPTMPPSGY DQVRNGVPRG QVVNISYFST ATNSTRPARV YLPPGYSKDK DATA SEQUENCE KYSVLYLLHG IGGSENDWFE GGGRANVIAD NLIAEGKIKP LIIVTPNTNA DATA SEQUENCE AGPGIADGYE NFTKDLLNSL IPYIESNYSV YTDREHRAIA GLAMGGGQSF DATA SEQUENCE NIGLTNLDKF AYIGPISAAP NTYPNERLFP DGGKAAREKL KLLFIACGTN DATA SEQUENCE DSLIGFGQRV HEYCVANNIN HVYWLIQGGG HDFNVWKPGL WNFLQMADEA DATA SEQUENCE GLTRD 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 30 S HA 0.000 nan 4.470 nan 0.000 0.327 30 S C 0.000 174.581 174.600 -0.031 0.000 1.055 30 S CA 0.000 58.193 58.200 -0.011 0.000 1.107 30 S CB 0.000 63.196 63.200 -0.007 0.000 0.593 31 L N 3.358 124.541 121.223 -0.067 0.000 2.418 31 L HA 0.480 4.819 4.340 -0.002 0.000 0.265 31 L C -1.740 175.063 176.870 -0.113 0.000 1.143 31 L CA -1.538 53.229 54.840 -0.122 0.000 0.809 31 L CB 0.169 42.124 42.059 -0.172 0.000 1.124 31 L HN 0.433 nan 8.230 nan 0.000 0.456 32 P HA 0.276 nan 4.420 nan 0.000 0.281 32 P C -0.739 176.232 177.300 -0.547 0.000 1.249 32 P CA -0.237 62.559 63.100 -0.507 0.000 0.810 32 P CB 1.996 33.209 31.700 -0.813 0.000 1.008 33 T N 0.817 115.101 114.554 -0.451 0.000 2.786 33 T HA 0.370 4.719 4.350 -0.002 0.000 0.316 33 T C -0.621 174.123 174.700 0.075 0.000 1.503 33 T CA -0.692 61.373 62.100 -0.059 0.000 1.019 33 T CB 0.562 69.462 68.868 0.054 0.000 1.415 33 T HN 0.161 nan 8.240 nan 0.000 0.496 34 M N 4.072 123.795 119.600 0.205 0.000 2.239 34 M HA 0.288 4.767 4.480 -0.002 0.000 0.348 34 M C -1.912 174.171 176.300 -0.361 0.000 1.239 34 M CA -2.295 53.038 55.300 0.056 0.000 1.114 34 M CB 0.059 32.692 32.600 0.056 0.000 1.641 34 M HN 0.457 nan 8.290 nan 0.000 0.453 35 P HA 0.291 nan 4.420 nan 0.000 0.274 35 P C -2.601 174.231 177.300 -0.779 0.000 1.231 35 P CA -0.939 61.189 63.100 -1.620 0.000 0.790 35 P CB -0.456 29.578 31.700 -2.776 0.000 0.951 36 P HA 0.059 nan 4.420 nan 0.000 0.276 36 P C 0.087 177.351 177.300 -0.060 0.000 1.244 36 P CA -0.206 62.790 63.100 -0.173 0.000 0.801 36 P CB 0.482 32.150 31.700 -0.053 0.000 1.006 37 S N 0.076 115.777 115.700 0.002 0.000 2.558 37 S HA 0.303 4.772 4.470 -0.002 0.000 0.291 37 S C 1.423 176.074 174.600 0.085 0.000 1.306 37 S CA 1.206 59.443 58.200 0.062 0.000 1.056 37 S CB -1.202 62.016 63.200 0.030 0.000 0.836 37 S HN 0.930 nan 8.310 nan 0.000 0.504 38 G N 3.758 112.612 108.800 0.090 0.000 2.195 38 G HA2 -0.330 3.629 3.960 -0.002 0.000 0.246 38 G HA3 -0.330 3.629 3.960 -0.002 0.000 0.246 38 G C 0.523 175.452 174.900 0.049 0.000 0.984 38 G CA 0.733 45.859 45.100 0.043 0.000 0.633 38 G HN 1.262 nan 8.290 nan 0.000 0.525 39 Y N 1.451 121.723 120.300 -0.048 0.000 2.256 39 Y HA 0.108 4.657 4.550 -0.002 0.000 0.288 39 Y C 1.744 177.671 175.900 0.044 0.000 1.155 39 Y CA 1.581 59.671 58.100 -0.016 0.000 1.203 39 Y CB -0.045 38.265 38.460 -0.249 0.000 0.980 39 Y HN 0.303 nan 8.280 nan 0.000 0.530 40 D N -0.996 118.914 120.400 -0.817 0.000 2.501 40 D HA 0.084 4.723 4.640 -0.002 0.000 0.226 40 D C -0.304 175.825 176.300 -0.284 0.000 1.198 40 D CA -0.177 53.445 54.000 -0.630 0.000 0.830 40 D CB -0.175 40.051 40.800 -0.957 0.000 1.014 40 D HN 0.303 nan 8.370 nan 0.000 0.496 41 Q N 0.307 120.006 119.800 -0.168 0.000 2.266 41 Q HA 0.425 4.764 4.340 -0.002 0.000 0.261 41 Q C -0.367 175.614 176.000 -0.032 0.000 0.985 41 Q CA -0.971 54.782 55.803 -0.083 0.000 0.873 41 Q CB 2.940 31.644 28.738 -0.056 0.000 1.306 41 Q HN -0.021 nan 8.270 nan 0.000 0.447 42 V N 2.933 122.836 119.914 -0.019 0.000 2.461 42 V HA 0.377 4.496 4.120 -0.002 0.000 0.275 42 V C 0.302 176.401 176.094 0.008 0.000 1.047 42 V CA -0.211 62.090 62.300 0.003 0.000 0.955 42 V CB 0.766 32.592 31.823 0.005 0.000 0.988 42 V HN 0.511 nan 8.190 nan 0.000 0.471 43 R N 3.164 123.675 120.500 0.018 0.000 2.803 43 R HA 0.444 4.783 4.340 -0.002 0.000 0.276 43 R C -0.546 175.767 176.300 0.021 0.000 0.978 43 R CA -1.024 55.087 56.100 0.019 0.000 0.939 43 R CB 1.489 31.803 30.300 0.024 0.000 1.179 43 R HN 0.632 nan 8.270 nan 0.000 0.472 44 N N 0.508 119.218 118.700 0.018 0.000 2.454 44 N HA 0.019 4.758 4.740 -0.002 0.000 0.254 44 N C 1.148 176.671 175.510 0.021 0.000 1.228 44 N CA 1.524 54.585 53.050 0.017 0.000 0.900 44 N CB 0.972 39.467 38.487 0.014 0.000 1.089 44 N HN 0.910 nan 8.380 nan 0.000 0.449 45 G N -0.155 108.657 108.800 0.021 0.000 2.304 45 G HA2 -0.300 3.659 3.960 -0.002 0.000 0.252 45 G HA3 -0.300 3.659 3.960 -0.002 0.000 0.252 45 G C 0.053 174.970 174.900 0.028 0.000 1.014 45 G CA 0.293 45.406 45.100 0.022 0.000 0.619 45 G HN 0.511 nan 8.290 nan 0.000 0.525 46 V N 3.290 123.224 119.914 0.033 0.000 2.479 46 V HA 0.364 4.483 4.120 -0.002 0.000 0.281 46 V C -1.278 174.844 176.094 0.045 0.000 1.031 46 V CA -0.866 61.459 62.300 0.042 0.000 1.038 46 V CB 0.954 32.806 31.823 0.049 0.000 0.981 46 V HN 0.206 nan 8.190 nan 0.000 0.478 47 P HA 0.211 nan 4.420 nan 0.000 0.264 47 P C -0.405 176.934 177.300 0.064 0.000 1.193 47 P CA 0.167 63.296 63.100 0.047 0.000 0.763 47 P CB 0.379 32.107 31.700 0.047 0.000 0.810 48 R N 2.112 122.645 120.500 0.055 0.000 2.494 48 R HA 0.574 4.913 4.340 -0.002 0.000 0.305 48 R C 0.601 176.928 176.300 0.044 0.000 0.959 48 R CA -0.810 55.336 56.100 0.077 0.000 0.864 48 R CB 1.932 32.270 30.300 0.064 0.000 1.159 48 R HN 0.521 nan 8.270 nan 0.000 0.446 49 G N 1.010 109.856 108.800 0.078 0.000 2.599 49 G HA2 0.100 4.059 3.960 -0.002 0.000 0.264 49 G HA3 0.100 4.059 3.960 -0.002 0.000 0.264 49 G C -0.656 174.151 174.900 -0.155 0.000 1.200 49 G CA -0.222 44.771 45.100 -0.178 0.000 0.896 49 G HN 0.371 nan 8.290 nan 0.000 0.536 50 Q N -0.629 119.005 119.800 -0.277 0.000 2.257 50 Q HA 0.462 4.801 4.340 -0.002 0.000 0.255 50 Q C -0.687 175.164 176.000 -0.248 0.000 0.920 50 Q CA -0.420 55.267 55.803 -0.194 0.000 0.927 50 Q CB 1.716 30.362 28.738 -0.154 0.000 1.229 50 Q HN 0.240 nan 8.270 nan 0.000 0.433 51 V N 5.868 125.662 119.914 -0.200 0.000 2.318 51 V HA 0.385 4.504 4.120 -0.002 0.000 0.271 51 V C -0.140 175.814 176.094 -0.233 0.000 1.030 51 V CA -0.651 61.465 62.300 -0.306 0.000 0.844 51 V CB 0.770 32.282 31.823 -0.518 0.000 1.015 51 V HN 0.678 nan 8.190 nan 0.000 0.460 52 V N 2.758 122.555 119.914 -0.194 0.000 2.716 52 V HA 0.643 4.762 4.120 -0.002 0.000 0.304 52 V C -0.032 176.034 176.094 -0.046 0.000 1.053 52 V CA -0.853 61.391 62.300 -0.093 0.000 0.984 52 V CB 1.821 33.621 31.823 -0.038 0.000 1.021 52 V HN 0.710 nan 8.190 nan 0.000 0.467 53 N N 3.690 122.391 118.700 0.003 0.000 2.419 53 N HA 0.631 5.370 4.740 -0.002 0.000 0.277 53 N C -0.520 175.043 175.510 0.089 0.000 1.006 53 N CA -0.169 52.903 53.050 0.037 0.000 0.923 53 N CB 2.006 40.507 38.487 0.024 0.000 1.140 53 N HN 0.963 nan 8.380 nan 0.000 0.488 54 I N -1.593 119.047 120.570 0.116 0.000 3.042 54 I HA 0.693 4.862 4.170 -0.002 0.000 0.310 54 I C -0.454 175.711 176.117 0.079 0.000 1.117 54 I CA -0.959 60.429 61.300 0.146 0.000 1.003 54 I CB 2.365 40.517 38.000 0.252 0.000 1.228 54 I HN 0.350 nan 8.210 nan 0.000 0.443 55 S N 2.303 118.014 115.700 0.018 0.000 2.548 55 S HA 0.729 5.198 4.470 -0.002 0.000 0.276 55 S C -1.122 173.388 174.600 -0.150 0.000 1.129 55 S CA -0.635 57.533 58.200 -0.053 0.000 0.931 55 S CB 1.216 64.398 63.200 -0.030 0.000 1.068 55 S HN 0.890 nan 8.310 nan 0.000 0.480 56 Y N 0.292 120.406 120.300 -0.309 0.000 2.545 56 Y HA 0.813 5.362 4.550 -0.002 0.000 0.348 56 Y C -0.940 174.936 175.900 -0.041 0.000 1.002 56 Y CA -1.952 55.959 58.100 -0.315 0.000 1.039 56 Y CB 0.780 38.881 38.460 -0.598 0.000 1.271 56 Y HN 0.648 nan 8.280 nan 0.000 0.467 57 F N 2.444 122.423 119.950 0.049 0.000 2.427 57 F HA 0.496 5.022 4.527 -0.002 0.000 0.352 57 F C 0.167 176.011 175.800 0.073 0.000 1.100 57 F CA 0.110 58.112 58.000 0.003 0.000 1.191 57 F CB 1.046 40.080 39.000 0.058 0.000 1.128 57 F HN 0.601 nan 8.300 nan 0.000 0.533 58 S N 3.596 118.795 115.700 -0.835 0.000 2.456 58 S HA 0.240 4.709 4.470 -0.002 0.000 0.316 58 S C 0.823 175.074 174.600 -0.582 0.000 1.089 58 S CA -0.077 57.862 58.200 -0.434 0.000 1.101 58 S CB 0.862 63.869 63.200 -0.322 0.000 0.995 58 S HN 0.863 nan 8.310 nan 0.000 0.468 59 T N 2.430 116.911 114.554 -0.123 0.000 3.085 59 T HA 0.119 4.468 4.350 -0.002 0.000 0.263 59 T C 1.652 176.336 174.700 -0.026 0.000 1.127 59 T CA 0.658 62.779 62.100 0.034 0.000 1.103 59 T CB -0.149 68.812 68.868 0.155 0.000 0.921 59 T HN 0.603 nan 8.240 nan 0.000 0.510 60 A N 1.947 124.729 122.820 -0.062 0.000 2.021 60 A HA 0.146 4.465 4.320 -0.002 0.000 0.216 60 A C 2.461 180.005 177.584 -0.067 0.000 1.163 60 A CA 1.365 53.377 52.037 -0.042 0.000 0.676 60 A CB -0.585 18.399 19.000 -0.025 0.000 0.818 60 A HN 0.672 nan 8.150 nan 0.000 0.453 61 T N -5.167 109.305 114.554 -0.137 0.000 3.003 61 T HA 0.153 4.502 4.350 -0.002 0.000 0.261 61 T C 0.521 175.121 174.700 -0.168 0.000 1.003 61 T CA 0.513 62.531 62.100 -0.137 0.000 0.917 61 T CB -0.191 68.586 68.868 -0.152 0.000 1.084 61 T HN 0.374 nan 8.240 nan 0.000 0.522 62 N N 1.684 120.236 118.700 -0.247 0.000 2.725 62 N HA -0.192 4.547 4.740 -0.002 0.000 0.251 62 N C -0.414 174.971 175.510 -0.209 0.000 1.031 62 N CA 0.907 53.854 53.050 -0.171 0.000 0.720 62 N CB -1.467 37.036 38.487 0.027 0.000 0.930 62 N HN 1.026 nan 8.380 nan 0.000 0.543 63 S N -2.978 112.418 115.700 -0.506 0.000 2.611 63 S HA 0.614 5.083 4.470 -0.002 0.000 0.268 63 S C -0.543 173.797 174.600 -0.433 0.000 1.156 63 S CA -0.573 57.450 58.200 -0.295 0.000 0.817 63 S CB 1.372 64.465 63.200 -0.177 0.000 1.122 63 S HN 0.098 nan 8.310 nan 0.000 0.466 64 T N 2.267 116.698 114.554 -0.206 0.000 2.817 64 T HA 0.550 4.899 4.350 -0.002 0.000 0.293 64 T C -0.177 174.323 174.700 -0.333 0.000 0.964 64 T CA -0.450 61.514 62.100 -0.227 0.000 1.085 64 T CB 0.182 69.010 68.868 -0.066 0.000 0.921 64 T HN 0.533 nan 8.240 nan 0.000 0.502 65 R N 3.229 123.377 120.500 -0.586 0.000 2.803 65 R HA 0.553 4.892 4.340 -0.002 0.000 0.276 65 R C -2.734 173.301 176.300 -0.441 0.000 0.978 65 R CA -2.175 53.597 56.100 -0.547 0.000 0.939 65 R CB 1.888 31.781 30.300 -0.678 0.000 1.179 65 R HN 0.395 nan 8.270 nan 0.000 0.472 66 P HA 0.528 nan 4.420 nan 0.000 0.287 66 P C -1.503 175.909 177.300 0.188 0.000 1.279 66 P CA -0.469 62.644 63.100 0.022 0.000 0.867 66 P CB 2.053 33.763 31.700 0.016 0.000 1.127 67 A N 1.689 124.631 122.820 0.205 0.000 2.601 67 A HA 0.680 4.999 4.320 -0.002 0.000 0.291 67 A C -1.113 176.579 177.584 0.179 0.000 1.075 67 A CA -0.793 51.389 52.037 0.240 0.000 0.671 67 A CB 1.454 20.632 19.000 0.296 0.000 1.277 67 A HN 0.478 nan 8.150 nan 0.000 0.417 68 R N -0.157 120.463 120.500 0.200 0.000 2.740 68 R HA 0.725 5.064 4.340 -0.002 0.000 0.282 68 R C -1.581 174.793 176.300 0.124 0.000 0.969 68 R CA -0.796 55.384 56.100 0.133 0.000 0.918 68 R CB 2.339 32.728 30.300 0.148 0.000 1.175 68 R HN 0.448 nan 8.270 nan 0.000 0.464 69 V N 2.799 122.697 119.914 -0.026 0.000 2.525 69 V HA 0.198 4.317 4.120 -0.002 0.000 0.299 69 V C -1.213 174.774 176.094 -0.178 0.000 1.034 69 V CA -0.964 61.268 62.300 -0.113 0.000 0.863 69 V CB 1.570 33.201 31.823 -0.320 0.000 0.999 69 V HN 0.663 nan 8.190 nan 0.000 0.423 70 Y N 6.108 126.300 120.300 -0.179 0.000 2.350 70 Y HA 0.665 5.214 4.550 -0.001 0.000 0.340 70 Y C -0.635 175.092 175.900 -0.290 0.000 1.006 70 Y CA -0.524 57.466 58.100 -0.183 0.000 1.166 70 Y CB 0.857 39.353 38.460 0.060 0.000 1.168 70 Y HN 0.548 nan 8.280 nan 0.000 0.502 71 L N 9.888 130.579 121.223 -0.886 0.000 2.296 71 L HA 0.470 4.809 4.340 -0.002 0.000 0.286 71 L C -2.124 174.124 176.870 -1.037 0.000 1.023 71 L CA -2.323 51.964 54.840 -0.921 0.000 0.812 71 L CB 1.628 43.213 42.059 -0.790 0.000 1.223 71 L HN 0.557 nan 8.230 nan 0.000 0.421 72 P HA 0.058 nan 4.420 nan 0.000 0.269 72 P C -2.523 174.642 177.300 -0.225 0.000 1.217 72 P CA -1.338 61.482 63.100 -0.468 0.000 0.783 72 P CB -0.240 31.395 31.700 -0.107 0.000 0.898 73 P HA 0.088 nan 4.420 nan 0.000 0.249 73 P C 0.616 177.926 177.300 0.018 0.000 1.737 73 P CA 0.613 63.701 63.100 -0.020 0.000 1.128 73 P CB -0.786 30.930 31.700 0.027 0.000 1.942 74 G N 2.027 110.838 108.800 0.020 0.000 3.288 74 G HA2 -0.193 3.766 3.960 -0.002 0.000 0.219 74 G HA3 -0.193 3.766 3.960 -0.002 0.000 0.219 74 G C -0.343 174.594 174.900 0.062 0.000 0.944 74 G CA -0.639 44.490 45.100 0.047 0.000 0.854 74 G HN 0.393 nan 8.290 nan 0.000 0.632 75 Y N 2.752 122.982 120.300 -0.117 0.000 2.865 75 Y HA 0.396 4.945 4.550 -0.001 0.000 0.338 75 Y C 0.339 176.213 175.900 -0.044 0.000 1.269 75 Y CA 0.773 58.737 58.100 -0.227 0.000 1.585 75 Y CB 0.539 38.761 38.460 -0.396 0.000 1.224 75 Y HN 0.260 nan 8.280 nan 0.000 0.554 76 S N 5.253 120.623 115.700 -0.551 0.000 2.538 76 S HA 0.369 4.838 4.470 -0.002 0.000 0.288 76 S C 0.300 174.595 174.600 -0.509 0.000 1.108 76 S CA -0.947 56.983 58.200 -0.449 0.000 0.971 76 S CB 1.339 64.449 63.200 -0.150 0.000 1.041 76 S HN 0.800 nan 8.310 nan 0.000 0.483 77 K N 1.893 122.031 120.400 -0.437 0.000 2.442 77 K HA 0.017 4.336 4.320 -0.002 0.000 0.198 77 K C 0.150 176.667 176.600 -0.138 0.000 1.042 77 K CA 0.774 56.914 56.287 -0.244 0.000 0.958 77 K CB 0.039 32.455 32.500 -0.141 0.000 0.766 77 K HN 0.510 nan 8.250 nan 0.000 0.474 78 D N 0.783 121.102 120.400 -0.136 0.000 2.340 78 D HA 0.042 4.681 4.640 -0.002 0.000 0.220 78 D C -0.053 176.175 176.300 -0.119 0.000 1.039 78 D CA 0.707 54.645 54.000 -0.105 0.000 0.866 78 D CB 0.338 41.086 40.800 -0.086 0.000 0.913 78 D HN 0.129 nan 8.370 nan 0.000 0.523 79 K N 0.024 120.340 120.400 -0.139 0.000 2.395 79 K HA 0.416 4.735 4.320 -0.002 0.000 0.245 79 K C -0.186 176.221 176.600 -0.322 0.000 1.017 79 K CA -0.899 55.241 56.287 -0.246 0.000 0.852 79 K CB 2.190 34.501 32.500 -0.314 0.000 1.311 79 K HN -0.354 nan 8.250 nan 0.000 0.452 80 K N 1.354 121.421 120.400 -0.555 0.000 2.259 80 K HA 0.442 4.761 4.320 -0.002 0.000 0.252 80 K C -1.170 174.937 176.600 -0.822 0.000 0.936 80 K CA -0.564 55.314 56.287 -0.681 0.000 0.810 80 K CB 1.211 33.028 32.500 -1.137 0.000 1.143 80 K HN 0.461 nan 8.250 nan 0.000 0.427 81 Y N -0.810 119.342 120.300 -0.247 0.000 2.570 81 Y HA 0.344 4.893 4.550 -0.002 0.000 0.345 81 Y C 0.640 176.633 175.900 0.155 0.000 1.014 81 Y CA -0.702 57.415 58.100 0.028 0.000 1.063 81 Y CB 1.968 40.480 38.460 0.086 0.000 1.272 81 Y HN 0.386 nan 8.280 nan 0.000 0.477 82 S N 0.466 116.403 115.700 0.396 0.000 2.669 82 S HA 0.721 5.190 4.470 -0.002 0.000 0.270 82 S C -0.893 173.829 174.600 0.202 0.000 1.225 82 S CA -0.704 57.703 58.200 0.344 0.000 0.991 82 S CB 1.227 64.591 63.200 0.273 0.000 0.987 82 S HN 0.334 nan 8.310 nan 0.000 0.552 83 V N 2.074 122.077 119.914 0.148 0.000 2.638 83 V HA 0.481 4.600 4.120 -0.002 0.000 0.306 83 V C -1.109 174.958 176.094 -0.045 0.000 1.052 83 V CA -0.757 61.530 62.300 -0.021 0.000 0.885 83 V CB 1.652 33.400 31.823 -0.126 0.000 0.999 83 V HN 0.660 nan 8.190 nan 0.000 0.424 84 L N 5.214 126.353 121.223 -0.140 0.000 2.305 84 L HA 0.633 4.972 4.340 -0.002 0.000 0.284 84 L C -1.314 175.426 176.870 -0.216 0.000 1.013 84 L CA -0.123 54.688 54.840 -0.047 0.000 0.819 84 L CB 1.104 43.158 42.059 -0.009 0.000 1.227 84 L HN 0.566 nan 8.230 nan 0.000 0.417 85 Y N 5.817 126.181 120.300 0.107 0.000 2.404 85 Y HA 0.503 5.052 4.550 -0.002 0.000 0.344 85 Y C -0.321 175.552 175.900 -0.045 0.000 0.970 85 Y CA -0.364 57.781 58.100 0.075 0.000 1.180 85 Y CB 1.359 39.918 38.460 0.165 0.000 1.138 85 Y HN 0.511 nan 8.280 nan 0.000 0.510 86 L N 5.746 126.932 121.223 -0.061 0.000 2.287 86 L HA 0.528 4.867 4.340 -0.002 0.000 0.287 86 L C -1.115 175.667 176.870 -0.146 0.000 1.022 86 L CA -0.621 54.030 54.840 -0.316 0.000 0.814 86 L CB 0.579 42.207 42.059 -0.718 0.000 1.217 86 L HN 0.491 nan 8.230 nan 0.000 0.420 87 L N 5.257 126.443 121.223 -0.062 0.000 2.309 87 L HA 0.501 4.840 4.340 -0.002 0.000 0.282 87 L C 0.413 177.398 176.870 0.192 0.000 1.036 87 L CA -0.884 53.958 54.840 0.003 0.000 0.806 87 L CB 1.158 43.145 42.059 -0.120 0.000 1.220 87 L HN 0.674 nan 8.230 nan 0.000 0.429 88 H N 1.120 120.274 119.070 0.139 0.000 2.408 88 H HA 0.485 5.040 4.556 -0.002 0.000 0.345 88 H C 0.026 175.251 175.328 -0.172 0.000 1.547 88 H CA -0.484 55.544 56.048 -0.034 0.000 1.447 88 H CB 0.893 30.633 29.762 -0.036 0.000 1.686 88 H HN 0.614 nan 8.280 nan 0.000 0.625 89 G N -0.444 108.322 108.800 -0.056 0.000 2.543 89 G HA2 0.338 4.297 3.960 -0.002 0.000 0.290 89 G HA3 0.338 4.297 3.960 -0.002 0.000 0.290 89 G C -0.279 174.663 174.900 0.071 0.000 1.310 89 G CA -0.978 44.041 45.100 -0.135 0.000 1.025 89 G HN 0.711 nan 8.290 nan 0.000 0.502 90 I N 0.238 120.781 120.570 -0.046 0.000 2.683 90 I HA 0.292 4.461 4.170 -0.002 0.000 0.286 90 I C 1.496 177.670 176.117 0.094 0.000 1.175 90 I CA 1.663 62.940 61.300 -0.039 0.000 1.429 90 I CB 0.509 38.392 38.000 -0.195 0.000 1.371 90 I HN 0.999 nan 8.210 nan 0.000 0.569 91 G N 4.333 113.267 108.800 0.223 0.000 2.168 91 G HA2 -0.241 3.718 3.960 -0.002 0.000 0.263 91 G HA3 -0.241 3.718 3.960 -0.002 0.000 0.263 91 G C 0.479 175.412 174.900 0.055 0.000 0.977 91 G CA 0.251 45.438 45.100 0.145 0.000 0.659 91 G HN 1.093 nan 8.290 nan 0.000 0.533 92 G N -0.590 108.239 108.800 0.047 0.000 2.509 92 G HA2 0.819 4.778 3.960 -0.002 0.000 0.269 92 G HA3 0.819 4.778 3.960 -0.002 0.000 0.269 92 G C 0.360 174.808 174.900 -0.753 0.000 1.416 92 G CA 0.892 45.805 45.100 -0.311 0.000 1.052 92 G HN 1.814 nan 8.290 nan 0.000 0.542 93 S N -2.425 112.685 115.700 -0.983 0.000 2.671 93 S HA 0.340 4.809 4.470 -0.002 0.000 0.277 93 S C 0.737 175.144 174.600 -0.323 0.000 1.165 93 S CA 0.279 58.123 58.200 -0.594 0.000 0.822 93 S CB 1.750 64.826 63.200 -0.207 0.000 1.150 93 S HN 0.733 nan 8.310 nan 0.000 0.479 94 E N 1.103 121.307 120.200 0.006 0.000 2.401 94 E HA -0.171 4.178 4.350 -0.002 0.000 0.199 94 E C 0.610 177.350 176.600 0.233 0.000 1.023 94 E CA 1.314 57.831 56.400 0.194 0.000 0.859 94 E CB -0.915 28.906 29.700 0.201 0.000 0.780 94 E HN 0.744 nan 8.360 nan 0.000 0.523 95 N N 0.703 119.482 118.700 0.133 0.000 2.392 95 N HA -0.043 4.696 4.740 -0.002 0.000 0.177 95 N C 0.883 176.473 175.510 0.134 0.000 1.066 95 N CA 0.423 53.579 53.050 0.176 0.000 0.895 95 N CB 0.174 38.711 38.487 0.084 0.000 0.988 95 N HN 0.021 nan 8.380 nan 0.000 0.457 96 D N 0.663 121.090 120.400 0.045 0.000 2.116 96 D HA -0.186 4.453 4.640 -0.002 0.000 0.193 96 D C 0.928 177.187 176.300 -0.069 0.000 0.998 96 D CA 1.095 55.086 54.000 -0.015 0.000 0.836 96 D CB -0.326 40.450 40.800 -0.040 0.000 0.951 96 D HN 0.404 nan 8.370 nan 0.000 0.449 97 W N -0.622 120.636 121.300 -0.070 0.000 2.825 97 W HA 0.093 4.752 4.660 -0.001 0.000 0.243 97 W C 1.127 177.337 176.519 -0.516 0.000 1.293 97 W CA -0.114 57.075 57.345 -0.260 0.000 1.403 97 W CB -0.054 29.188 29.460 -0.364 0.000 1.134 97 W HN -0.069 nan 8.180 nan 0.000 0.666 98 F N 0.112 120.143 119.950 0.135 0.000 2.229 98 F HA 0.009 4.535 4.527 -0.002 0.000 0.199 98 F C 2.492 178.262 175.800 -0.050 0.000 1.184 98 F CA -0.211 57.819 58.000 0.049 0.000 1.216 98 F CB -0.847 38.190 39.000 0.062 0.000 1.633 98 F HN -0.346 nan 8.300 nan 0.000 0.431 99 E N 1.020 121.341 120.200 0.200 0.000 2.333 99 E HA -0.077 4.272 4.350 -0.002 0.000 0.198 99 E C 1.891 178.467 176.600 -0.041 0.000 1.007 99 E CA 1.225 57.654 56.400 0.048 0.000 0.845 99 E CB -1.153 28.574 29.700 0.045 0.000 0.766 99 E HN 0.596 nan 8.360 nan 0.000 0.507 100 G N 0.271 109.038 108.800 -0.056 0.000 2.776 100 G HA2 0.170 4.129 3.960 -0.002 0.000 0.209 100 G HA3 0.170 4.129 3.960 -0.002 0.000 0.209 100 G C 1.077 175.781 174.900 -0.327 0.000 1.145 100 G CA 0.491 45.520 45.100 -0.118 0.000 0.791 100 G HN 0.603 nan 8.290 nan 0.000 0.530 101 G N -1.429 107.047 108.800 -0.540 0.000 2.901 101 G HA2 -0.095 3.864 3.960 -0.002 0.000 0.194 101 G HA3 -0.095 3.864 3.960 -0.002 0.000 0.194 101 G C 1.323 175.400 174.900 -1.372 0.000 1.020 101 G CA 0.358 44.840 45.100 -1.030 0.000 0.787 101 G HN 0.750 nan 8.290 nan 0.000 0.477 102 G N 0.539 108.634 108.800 -1.175 0.000 2.421 102 G HA2 0.150 4.109 3.960 -0.002 0.000 0.217 102 G HA3 0.150 4.109 3.960 -0.002 0.000 0.217 102 G C 1.079 175.960 174.900 -0.030 0.000 1.143 102 G CA 1.194 46.052 45.100 -0.403 0.000 0.784 102 G HN 0.920 nan 8.290 nan 0.000 0.541 103 R N -0.736 119.724 120.500 -0.066 0.000 3.627 103 R HA -0.262 4.077 4.340 -0.002 0.000 0.281 103 R C 1.806 178.147 176.300 0.069 0.000 1.140 103 R CA 0.220 56.334 56.100 0.022 0.000 0.761 103 R CB -1.941 28.329 30.300 -0.049 0.000 1.181 103 R HN 0.441 nan 8.270 nan 0.000 0.472 104 A N 1.695 124.536 122.820 0.035 0.000 1.948 104 A HA -0.308 4.011 4.320 -0.002 0.000 0.220 104 A C 2.047 179.573 177.584 -0.097 0.000 1.177 104 A CA 1.856 53.849 52.037 -0.073 0.000 0.636 104 A CB -0.456 18.303 19.000 -0.401 0.000 0.815 104 A HN 0.708 nan 8.150 nan 0.000 0.449 105 N N 0.441 119.208 118.700 0.112 0.000 2.142 105 N HA -0.122 4.617 4.740 -0.002 0.000 0.186 105 N C 1.549 177.039 175.510 -0.035 0.000 1.023 105 N CA 1.980 54.985 53.050 -0.075 0.000 0.852 105 N CB -0.980 37.667 38.487 0.268 0.000 0.998 105 N HN 0.295 nan 8.380 nan 0.000 0.424 106 V N 1.767 121.707 119.914 0.042 0.000 2.358 106 V HA -0.126 3.993 4.120 -0.002 0.000 0.246 106 V C 2.623 178.736 176.094 0.032 0.000 1.047 106 V CA 1.117 63.438 62.300 0.035 0.000 1.035 106 V CB -0.500 31.326 31.823 0.005 0.000 0.658 106 V HN 0.188 nan 8.190 nan 0.000 0.452 107 I N 0.616 121.207 120.570 0.035 0.000 2.226 107 I HA -0.251 3.918 4.170 -0.002 0.000 0.245 107 I C 2.671 178.846 176.117 0.096 0.000 1.100 107 I CA 1.572 62.952 61.300 0.134 0.000 1.374 107 I CB -0.580 37.552 38.000 0.220 0.000 1.057 107 I HN 0.295 nan 8.210 nan 0.000 0.413 108 A N 0.491 123.282 122.820 -0.049 0.000 1.873 108 A HA -0.217 4.102 4.320 -0.002 0.000 0.215 108 A C 1.985 179.592 177.584 0.038 0.000 1.186 108 A CA 1.880 53.861 52.037 -0.094 0.000 0.616 108 A CB -0.590 18.160 19.000 -0.417 0.000 0.823 108 A HN 0.323 nan 8.150 nan 0.000 0.442 109 D N 0.106 120.553 120.400 0.077 0.000 2.116 109 D HA -0.173 4.466 4.640 -0.002 0.000 0.193 109 D C 1.744 178.111 176.300 0.113 0.000 0.998 109 D CA 1.691 55.780 54.000 0.148 0.000 0.836 109 D CB -0.611 40.277 40.800 0.145 0.000 0.951 109 D HN 0.660 nan 8.370 nan 0.000 0.449 110 N N -0.056 118.709 118.700 0.108 0.000 2.142 110 N HA -0.056 4.683 4.740 -0.002 0.000 0.186 110 N C 2.041 177.625 175.510 0.124 0.000 1.023 110 N CA 0.367 53.490 53.050 0.123 0.000 0.852 110 N CB -0.030 38.550 38.487 0.155 0.000 0.998 110 N HN 0.088 nan 8.380 nan 0.000 0.424 111 L N 0.843 122.135 121.223 0.116 0.000 2.083 111 L HA -0.133 4.206 4.340 -0.002 0.000 0.209 111 L C 2.095 178.984 176.870 0.032 0.000 1.083 111 L CA 0.909 55.780 54.840 0.052 0.000 0.752 111 L CB -0.329 41.709 42.059 -0.036 0.000 0.899 111 L HN 0.235 nan 8.230 nan 0.000 0.433 112 I N -0.265 120.338 120.570 0.055 0.000 2.202 112 I HA -0.261 3.908 4.170 -0.002 0.000 0.242 112 I C 2.770 178.922 176.117 0.059 0.000 1.091 112 I CA 1.148 62.485 61.300 0.062 0.000 1.368 112 I CB -0.438 37.625 38.000 0.104 0.000 1.058 112 I HN 0.187 nan 8.210 nan 0.000 0.410 113 A N 0.358 123.220 122.820 0.069 0.000 1.972 113 A HA -0.205 4.114 4.320 -0.002 0.000 0.219 113 A C 2.052 179.667 177.584 0.052 0.000 1.169 113 A CA 1.579 53.653 52.037 0.061 0.000 0.635 113 A CB -0.508 18.532 19.000 0.067 0.000 0.810 113 A HN 0.451 nan 8.150 nan 0.000 0.446 114 E N -1.511 118.723 120.200 0.056 0.000 2.502 114 E HA 0.269 4.618 4.350 -0.002 0.000 0.194 114 E C 1.127 177.743 176.600 0.028 0.000 1.062 114 E CA 0.327 56.757 56.400 0.051 0.000 0.867 114 E CB -0.087 29.658 29.700 0.074 0.000 0.888 114 E HN 0.714 nan 8.360 nan 0.000 0.510 115 G N 1.532 110.344 108.800 0.019 0.000 2.155 115 G HA2 -0.360 3.599 3.960 -0.002 0.000 0.257 115 G HA3 -0.360 3.599 3.960 -0.002 0.000 0.257 115 G C 0.999 175.885 174.900 -0.023 0.000 0.983 115 G CA 0.825 45.926 45.100 0.003 0.000 0.676 115 G HN 0.128 nan 8.290 nan 0.000 0.528 116 K N -0.161 120.216 120.400 -0.037 0.000 2.155 116 K HA 0.296 4.615 4.320 -0.002 0.000 0.203 116 K C 1.534 178.060 176.600 -0.124 0.000 1.052 116 K CA 1.630 57.861 56.287 -0.095 0.000 0.948 116 K CB -0.010 32.410 32.500 -0.134 0.000 0.728 116 K HN 0.974 nan 8.250 nan 0.000 0.448 117 I N -3.608 116.907 120.570 -0.091 0.000 2.994 117 I HA 0.392 4.561 4.170 -0.002 0.000 0.306 117 I C -1.140 174.958 176.117 -0.032 0.000 1.195 117 I CA -1.250 59.994 61.300 -0.093 0.000 1.001 117 I CB 2.440 40.366 38.000 -0.123 0.000 1.244 117 I HN -0.280 nan 8.210 nan 0.000 0.437 118 K N 2.571 122.958 120.400 -0.021 0.000 2.098 118 K HA 0.498 4.817 4.320 -0.002 0.000 0.257 118 K C -2.510 174.136 176.600 0.077 0.000 0.999 118 K CA -1.437 54.865 56.287 0.025 0.000 0.924 118 K CB 0.501 33.013 32.500 0.019 0.000 1.028 118 K HN 0.385 nan 8.250 nan 0.000 0.466 119 P HA 0.000 nan 4.420 nan 0.000 0.266 119 P C -0.977 176.506 177.300 0.304 0.000 1.195 119 P CA 0.223 63.461 63.100 0.230 0.000 0.768 119 P CB 0.397 32.282 31.700 0.308 0.000 0.838 120 L N 0.018 121.403 121.223 0.269 0.000 2.600 120 L HA 0.645 4.984 4.340 -0.002 0.000 0.257 120 L C -1.379 175.580 176.870 0.149 0.000 1.048 120 L CA -1.202 53.786 54.840 0.247 0.000 0.869 120 L CB 1.484 43.627 42.059 0.139 0.000 1.482 120 L HN 0.085 nan 8.230 nan 0.000 0.408 121 I N 1.562 122.171 120.570 0.064 0.000 2.460 121 I HA 0.496 4.665 4.170 -0.002 0.000 0.298 121 I C -0.683 175.423 176.117 -0.017 0.000 0.989 121 I CA -0.565 60.704 61.300 -0.052 0.000 1.173 121 I CB 2.043 39.907 38.000 -0.226 0.000 1.338 121 I HN 0.435 nan 8.210 nan 0.000 0.456 122 I N 6.021 126.627 120.570 0.059 0.000 2.436 122 I HA 0.397 4.566 4.170 -0.002 0.000 0.289 122 I C -0.839 175.278 176.117 0.001 0.000 1.010 122 I CA -0.791 60.507 61.300 -0.004 0.000 1.098 122 I CB 2.071 40.084 38.000 0.022 0.000 1.266 122 I HN 0.134 nan 8.210 nan 0.000 0.434 123 V N 4.159 123.999 119.914 -0.123 0.000 2.448 123 V HA 0.466 4.585 4.120 -0.002 0.000 0.295 123 V C 0.020 176.172 176.094 0.096 0.000 1.025 123 V CA -0.520 61.767 62.300 -0.023 0.000 0.859 123 V CB 1.984 33.725 31.823 -0.138 0.000 0.988 123 V HN 0.834 nan 8.190 nan 0.000 0.431 124 T N 4.001 118.686 114.554 0.219 0.000 2.809 124 T HA 0.627 4.976 4.350 -0.002 0.000 0.296 124 T C -2.636 172.235 174.700 0.286 0.000 1.015 124 T CA -1.828 60.416 62.100 0.241 0.000 0.954 124 T CB 2.121 71.165 68.868 0.292 0.000 0.950 124 T HN 0.491 nan 8.240 nan 0.000 0.450 125 P HA 0.399 nan 4.420 nan 0.000 0.304 125 P C -0.936 176.513 177.300 0.249 0.000 1.310 125 P CA -0.932 62.353 63.100 0.307 0.000 0.796 125 P CB 1.214 33.167 31.700 0.421 0.000 1.297 126 N N 0.131 118.964 118.700 0.221 0.000 2.439 126 N HA 0.071 4.810 4.740 -0.002 0.000 0.249 126 N C 0.921 176.370 175.510 -0.102 0.000 1.003 126 N CA 0.040 53.224 53.050 0.224 0.000 0.942 126 N CB 0.554 39.115 38.487 0.124 0.000 1.115 126 N HN 0.299 nan 8.380 nan 0.000 0.505 127 T N 0.005 114.300 114.554 -0.432 0.000 3.113 127 T HA -0.047 4.302 4.350 -0.002 0.000 0.263 127 T C 0.632 174.909 174.700 -0.704 0.000 1.143 127 T CA 0.435 61.900 62.100 -1.058 0.000 1.090 127 T CB -0.311 67.922 68.868 -1.058 0.000 0.922 127 T HN 0.558 nan 8.240 nan 0.000 0.521 128 N N 1.105 119.496 118.700 -0.515 0.000 2.801 128 N HA 0.480 5.219 4.740 -0.002 0.000 0.235 128 N C -0.107 175.205 175.510 -0.330 0.000 1.069 128 N CA -0.525 52.064 53.050 -0.768 0.000 0.946 128 N CB 0.228 38.286 38.487 -0.715 0.000 1.212 128 N HN 0.349 nan 8.380 nan 0.000 0.509 129 A N 2.573 125.286 122.820 -0.179 0.000 3.077 129 A HA 0.440 4.759 4.320 -0.002 0.000 0.255 129 A C 0.638 178.177 177.584 -0.076 0.000 1.728 129 A CA -0.402 51.612 52.037 -0.038 0.000 1.383 129 A CB -0.536 18.527 19.000 0.105 0.000 1.097 129 A HN 0.650 nan 8.150 nan 0.000 0.634 130 A N 0.261 123.014 122.820 -0.112 0.000 2.246 130 A HA 0.913 5.232 4.320 -0.002 0.000 0.291 130 A C 0.683 178.230 177.584 -0.062 0.000 1.103 130 A CA 0.153 52.141 52.037 -0.082 0.000 0.844 130 A CB 0.655 19.602 19.000 -0.087 0.000 1.136 130 A HN 2.073 nan 8.150 nan 0.000 0.500 131 G N -1.407 107.367 108.800 -0.043 0.000 2.336 131 G HA2 0.439 4.398 3.960 -0.002 0.000 0.300 131 G HA3 0.439 4.398 3.960 -0.002 0.000 0.300 131 G C -3.496 171.391 174.900 -0.023 0.000 1.375 131 G CA -0.766 44.311 45.100 -0.038 0.000 0.885 131 G HN 0.594 nan 8.290 nan 0.000 0.599 132 P HA 0.387 nan 4.420 nan 0.000 0.265 132 P C 1.067 178.364 177.300 -0.005 0.000 1.193 132 P CA 2.001 65.096 63.100 -0.008 0.000 0.765 132 P CB 0.980 32.677 31.700 -0.005 0.000 0.823 133 G N 2.374 111.174 108.800 -0.000 0.000 2.179 133 G HA2 -0.248 3.711 3.960 -0.002 0.000 0.260 133 G HA3 -0.248 3.711 3.960 -0.002 0.000 0.260 133 G C 0.104 175.006 174.900 0.003 0.000 0.977 133 G CA -0.283 44.819 45.100 0.003 0.000 0.641 133 G HN 0.494 nan 8.290 nan 0.000 0.533 134 I N 0.997 121.567 120.570 0.000 0.000 2.339 134 I HA 0.570 4.739 4.170 -0.002 0.000 0.290 134 I C 1.457 177.580 176.117 0.009 0.000 0.994 134 I CA -0.225 61.077 61.300 0.003 0.000 1.191 134 I CB 1.602 39.598 38.000 -0.007 0.000 1.343 134 I HN 0.099 nan 8.210 nan 0.000 0.458 135 A N 4.390 127.221 122.820 0.018 0.000 1.843 135 A HA -0.051 4.268 4.320 -0.002 0.000 0.213 135 A C 0.834 178.441 177.584 0.039 0.000 1.202 135 A CA 1.184 53.237 52.037 0.026 0.000 0.607 135 A CB -0.024 18.992 19.000 0.026 0.000 0.847 135 A HN 0.682 nan 8.150 nan 0.000 0.445 136 D N -1.107 119.323 120.400 0.050 0.000 2.461 136 D HA 0.448 5.087 4.640 -0.002 0.000 0.240 136 D C 1.065 177.406 176.300 0.069 0.000 1.094 136 D CA 0.214 54.264 54.000 0.083 0.000 0.868 136 D CB 1.038 41.901 40.800 0.105 0.000 1.062 136 D HN 0.095 nan 8.370 nan 0.000 0.530 137 G N 2.097 110.905 108.800 0.013 0.000 2.432 137 G HA2 -0.286 3.673 3.960 -0.002 0.000 0.219 137 G HA3 -0.286 3.673 3.960 -0.002 0.000 0.219 137 G C 1.042 175.870 174.900 -0.121 0.000 1.135 137 G CA 0.734 45.778 45.100 -0.093 0.000 0.767 137 G HN 0.521 nan 8.290 nan 0.000 0.550 138 Y N 0.166 120.493 120.300 0.046 0.000 2.314 138 Y HA 0.054 4.603 4.550 -0.002 0.000 0.293 138 Y C 2.708 178.671 175.900 0.106 0.000 1.129 138 Y CA 1.318 59.444 58.100 0.043 0.000 1.201 138 Y CB 0.072 38.523 38.460 -0.016 0.000 0.999 138 Y HN 0.259 nan 8.280 nan 0.000 0.541 139 E N 0.444 120.776 120.200 0.220 0.000 2.122 139 E HA -0.142 4.207 4.350 -0.002 0.000 0.190 139 E C 1.794 178.476 176.600 0.137 0.000 0.977 139 E CA 0.852 57.359 56.400 0.178 0.000 0.820 139 E CB -0.364 29.428 29.700 0.154 0.000 0.770 139 E HN 0.381 nan 8.360 nan 0.000 0.462 140 N N -0.783 117.981 118.700 0.107 0.000 2.364 140 N HA -0.168 4.571 4.740 -0.002 0.000 0.183 140 N C 1.514 177.073 175.510 0.082 0.000 1.022 140 N CA 0.575 53.666 53.050 0.068 0.000 0.883 140 N CB -0.170 38.341 38.487 0.039 0.000 0.965 140 N HN 0.180 nan 8.380 nan 0.000 0.438 141 F N 1.989 121.927 119.950 -0.020 0.000 2.269 141 F HA -0.123 4.403 4.527 -0.002 0.000 0.301 141 F C 2.155 177.954 175.800 -0.002 0.000 1.082 141 F CA 1.209 59.196 58.000 -0.022 0.000 1.360 141 F CB -0.683 38.293 39.000 -0.041 0.000 1.041 141 F HN -0.061 nan 8.300 nan 0.000 0.512 142 T N 0.649 115.118 114.554 -0.142 0.000 2.652 142 T HA -0.239 4.110 4.350 -0.002 0.000 0.267 142 T C 1.973 176.535 174.700 -0.231 0.000 1.039 142 T CA 2.043 64.013 62.100 -0.216 0.000 1.153 142 T CB -0.248 68.600 68.868 -0.033 0.000 0.863 142 T HN 0.277 nan 8.240 nan 0.000 0.428 143 K N 0.544 120.869 120.400 -0.124 0.000 2.097 143 K HA -0.105 4.214 4.320 -0.002 0.000 0.205 143 K C 2.214 178.743 176.600 -0.118 0.000 1.050 143 K CA 1.354 57.587 56.287 -0.089 0.000 0.938 143 K CB -0.207 32.273 32.500 -0.034 0.000 0.718 143 K HN 0.300 nan 8.250 nan 0.000 0.442 144 D N 1.103 121.413 120.400 -0.150 0.000 2.097 144 D HA -0.188 4.451 4.640 -0.002 0.000 0.195 144 D C 1.817 178.009 176.300 -0.181 0.000 0.989 144 D CA 0.850 54.795 54.000 -0.091 0.000 0.827 144 D CB 0.019 40.827 40.800 0.013 0.000 0.966 144 D HN -0.001 nan 8.370 nan 0.000 0.456 145 L N 0.159 121.080 121.223 -0.504 0.000 1.994 145 L HA -0.058 4.281 4.340 -0.002 0.000 0.208 145 L C 2.184 178.878 176.870 -0.294 0.000 1.071 145 L CA 1.624 56.163 54.840 -0.502 0.000 0.745 145 L CB -0.628 40.936 42.059 -0.824 0.000 0.892 145 L HN 0.201 nan 8.230 nan 0.000 0.431 146 L N -0.403 120.685 121.223 -0.225 0.000 2.109 146 L HA -0.112 4.227 4.340 -0.002 0.000 0.207 146 L C 1.692 178.513 176.870 -0.081 0.000 1.086 146 L CA 0.993 55.757 54.840 -0.126 0.000 0.760 146 L CB -0.612 41.404 42.059 -0.070 0.000 0.910 146 L HN 0.391 nan 8.230 nan 0.000 0.437 147 N N -1.670 116.996 118.700 -0.058 0.000 2.282 147 N HA 0.042 4.781 4.740 -0.002 0.000 0.185 147 N C 1.358 176.891 175.510 0.038 0.000 1.099 147 N CA 0.398 53.445 53.050 -0.005 0.000 0.878 147 N CB 1.076 39.568 38.487 0.008 0.000 0.993 147 N HN 0.113 nan 8.380 nan 0.000 0.481 148 S N -0.069 115.652 115.700 0.035 0.000 3.186 148 S HA 0.150 4.619 4.470 -0.002 0.000 0.253 148 S C 1.464 176.087 174.600 0.039 0.000 1.071 148 S CA -0.339 57.936 58.200 0.124 0.000 0.796 148 S CB 0.232 63.564 63.200 0.219 0.000 0.818 148 S HN 0.049 nan 8.310 nan 0.000 0.498 149 L N 2.820 123.944 121.223 -0.165 0.000 2.027 149 L HA 0.219 4.558 4.340 -0.002 0.000 0.206 149 L C 1.847 178.663 176.870 -0.090 0.000 1.074 149 L CA 1.632 56.205 54.840 -0.445 0.000 0.745 149 L CB -0.648 41.126 42.059 -0.475 0.000 0.898 149 L HN 0.306 nan 8.230 nan 0.000 0.433 150 I N -0.103 120.415 120.570 -0.087 0.000 2.163 150 I HA -0.226 3.943 4.170 -0.002 0.000 0.243 150 I C -0.319 175.847 176.117 0.081 0.000 1.085 150 I CA 1.359 62.657 61.300 -0.004 0.000 1.347 150 I CB -1.417 36.503 38.000 -0.133 0.000 1.044 150 I HN 0.257 nan 8.210 nan 0.000 0.408 151 P HA -0.209 nan 4.420 nan 0.000 0.217 151 P C 1.532 178.898 177.300 0.109 0.000 1.150 151 P CA 1.392 64.540 63.100 0.080 0.000 0.832 151 P CB -0.114 31.635 31.700 0.081 0.000 0.787 152 Y N 0.171 120.492 120.300 0.036 0.000 2.145 152 Y HA -0.196 4.353 4.550 -0.001 0.000 0.286 152 Y C 2.035 177.988 175.900 0.088 0.000 1.145 152 Y CA 1.465 59.600 58.100 0.058 0.000 1.148 152 Y CB -0.721 37.764 38.460 0.042 0.000 0.981 152 Y HN -0.214 nan 8.280 nan 0.000 0.507 153 I N 0.902 121.642 120.570 0.282 0.000 2.179 153 I HA -0.269 3.900 4.170 -0.002 0.000 0.242 153 I C 2.092 178.326 176.117 0.195 0.000 1.088 153 I CA 1.717 63.213 61.300 0.326 0.000 1.357 153 I CB -1.348 36.873 38.000 0.369 0.000 1.051 153 I HN 0.418 nan 8.210 nan 0.000 0.409 154 E N -0.083 120.197 120.200 0.134 0.000 2.338 154 E HA -0.144 4.205 4.350 -0.002 0.000 0.197 154 E C 2.196 178.798 176.600 0.003 0.000 1.007 154 E CA 1.106 57.559 56.400 0.088 0.000 0.849 154 E CB -0.034 29.718 29.700 0.087 0.000 0.774 154 E HN 0.315 nan 8.360 nan 0.000 0.506 155 S N 0.542 116.200 115.700 -0.071 0.000 2.439 155 S HA 0.010 4.479 4.470 -0.002 0.000 0.224 155 S C 1.584 176.040 174.600 -0.241 0.000 1.029 155 S CA 0.373 58.493 58.200 -0.133 0.000 0.946 155 S CB 0.129 63.245 63.200 -0.140 0.000 0.797 155 S HN 0.174 nan 8.310 nan 0.000 0.504 156 N N -0.286 118.168 118.700 -0.411 0.000 2.392 156 N HA 0.153 4.892 4.740 -0.002 0.000 0.177 156 N C -0.833 174.160 175.510 -0.862 0.000 1.066 156 N CA 0.399 53.041 53.050 -0.679 0.000 0.895 156 N CB 0.381 38.264 38.487 -1.007 0.000 0.988 156 N HN 0.449 nan 8.380 nan 0.000 0.457 157 Y N -0.503 119.769 120.300 -0.047 0.000 2.536 157 Y HA 0.255 4.804 4.550 -0.002 0.000 0.347 157 Y C 0.370 176.323 175.900 0.088 0.000 1.000 157 Y CA -1.009 57.116 58.100 0.041 0.000 1.051 157 Y CB 1.593 40.022 38.460 -0.052 0.000 1.259 157 Y HN -0.307 nan 8.280 nan 0.000 0.468 158 S N 2.718 118.631 115.700 0.354 0.000 3.530 158 S HA 0.438 4.907 4.470 -0.002 0.000 0.279 158 S C -0.767 173.946 174.600 0.188 0.000 1.280 158 S CA -0.540 57.778 58.200 0.196 0.000 0.946 158 S CB -1.397 61.894 63.200 0.151 0.000 1.501 158 S HN 0.502 nan 8.310 nan 0.000 0.498 159 V N 2.838 122.803 119.914 0.085 0.000 3.001 159 V HA 0.665 4.784 4.120 -0.002 0.000 0.314 159 V C -0.765 175.291 176.094 -0.064 0.000 1.099 159 V CA -1.362 60.959 62.300 0.036 0.000 0.989 159 V CB 0.616 32.529 31.823 0.150 0.000 1.040 159 V HN 0.531 nan 8.190 nan 0.000 0.434 160 Y N 1.089 121.396 120.300 0.010 0.000 2.357 160 Y HA 0.425 4.974 4.550 -0.002 0.000 0.340 160 Y C 1.809 177.741 175.900 0.054 0.000 1.260 160 Y CA 0.756 58.830 58.100 -0.044 0.000 1.425 160 Y CB 1.281 39.599 38.460 -0.236 0.000 1.326 160 Y HN 0.880 nan 8.280 nan 0.000 0.580 161 T N -3.099 111.592 114.554 0.228 0.000 3.200 161 T HA 0.128 4.477 4.350 -0.002 0.000 0.284 161 T C -0.496 174.281 174.700 0.127 0.000 1.009 161 T CA -0.574 61.616 62.100 0.150 0.000 0.907 161 T CB -0.463 68.461 68.868 0.093 0.000 1.120 161 T HN 0.633 nan 8.240 nan 0.000 0.534 162 D N 1.022 121.531 120.400 0.183 0.000 2.326 162 D HA 0.218 4.857 4.640 -0.002 0.000 0.248 162 D C 1.456 177.813 176.300 0.096 0.000 1.001 162 D CA -0.976 53.097 54.000 0.121 0.000 0.961 162 D CB 1.677 42.560 40.800 0.137 0.000 1.183 162 D HN 0.247 nan 8.370 nan 0.000 0.502 163 R N 0.447 120.958 120.500 0.017 0.000 2.127 163 R HA -0.158 4.181 4.340 -0.002 0.000 0.238 163 R C 0.916 177.240 176.300 0.039 0.000 1.134 163 R CA 1.061 57.154 56.100 -0.012 0.000 0.975 163 R CB -0.467 29.807 30.300 -0.044 0.000 0.865 163 R HN 0.397 nan 8.270 nan 0.000 0.447 164 E N 0.830 121.021 120.200 -0.015 0.000 2.338 164 E HA -0.137 4.212 4.350 -0.002 0.000 0.197 164 E C 0.289 176.824 176.600 -0.107 0.000 1.007 164 E CA 1.046 57.389 56.400 -0.095 0.000 0.849 164 E CB -0.032 29.506 29.700 -0.270 0.000 0.774 164 E HN 0.722 nan 8.360 nan 0.000 0.506 165 H N -0.717 118.441 119.070 0.147 0.000 2.510 165 H HA 0.303 4.858 4.556 -0.002 0.000 0.266 165 H C -0.129 175.314 175.328 0.192 0.000 1.146 165 H CA -0.191 55.926 56.048 0.114 0.000 0.993 165 H CB 0.619 30.392 29.762 0.019 0.000 1.727 165 H HN -0.179 nan 8.280 nan 0.000 0.590 166 R N 1.274 121.979 120.500 0.342 0.000 2.538 166 R HA 0.747 5.086 4.340 -0.002 0.000 0.292 166 R C -1.591 175.036 176.300 0.546 0.000 1.008 166 R CA -0.692 55.623 56.100 0.358 0.000 0.896 166 R CB 1.295 31.700 30.300 0.175 0.000 1.187 166 R HN 0.240 nan 8.270 nan 0.000 0.440 167 A N 4.417 127.579 122.820 0.569 0.000 2.430 167 A HA 0.757 5.076 4.320 -0.002 0.000 0.300 167 A C -1.362 176.562 177.584 0.567 0.000 1.124 167 A CA -0.833 51.581 52.037 0.629 0.000 0.766 167 A CB 1.556 20.842 19.000 0.476 0.000 1.328 167 A HN 0.738 nan 8.150 nan 0.000 0.424 168 I N -0.020 120.741 120.570 0.319 0.000 2.607 168 I HA 0.723 4.892 4.170 -0.002 0.000 0.290 168 I C -0.472 175.547 176.117 -0.164 0.000 1.129 168 I CA -0.327 60.982 61.300 0.015 0.000 1.042 168 I CB 1.808 39.544 38.000 -0.439 0.000 1.242 168 I HN 1.057 nan 8.210 nan 0.000 0.421 169 A N 4.457 127.129 122.820 -0.245 0.000 2.609 169 A HA 1.016 5.335 4.320 -0.002 0.000 0.291 169 A C -0.846 176.567 177.584 -0.285 0.000 1.096 169 A CA -0.117 51.664 52.037 -0.427 0.000 0.684 169 A CB 1.731 20.280 19.000 -0.752 0.000 1.282 169 A HN 1.110 nan 8.150 nan 0.000 0.412 170 G N -1.095 107.578 108.800 -0.212 0.000 2.466 170 G HA2 0.650 4.609 3.960 -0.002 0.000 0.291 170 G HA3 0.650 4.609 3.960 -0.002 0.000 0.291 170 G C -1.660 173.224 174.900 -0.027 0.000 1.460 170 G CA -0.023 45.054 45.100 -0.039 0.000 0.791 170 G HN 1.939 nan 8.290 nan 0.000 0.505 171 L N -1.428 119.726 121.223 -0.116 0.000 2.317 171 L HA 0.919 5.258 4.340 -0.002 0.000 0.281 171 L C 1.130 177.692 176.870 -0.514 0.000 1.024 171 L CA 0.558 55.051 54.840 -0.579 0.000 0.810 171 L CB 0.933 42.022 42.059 -1.617 0.000 1.240 171 L HN 2.581 nan 8.230 nan 0.000 0.427 172 A N 3.224 125.855 122.820 -0.316 0.000 5.236 172 A HA -0.425 3.894 4.320 -0.002 0.000 0.326 172 A C 1.563 179.071 177.584 -0.127 0.000 1.825 172 A CA 2.513 54.491 52.037 -0.098 0.000 0.710 172 A CB -1.770 17.189 19.000 -0.068 0.000 1.383 172 A HN 1.123 nan 8.150 nan 0.000 0.386 173 M N 0.307 119.807 119.600 -0.166 0.000 2.144 173 M HA -0.023 4.456 4.480 -0.002 0.000 0.260 173 M C 1.877 178.064 176.300 -0.187 0.000 1.067 173 M CA 3.040 58.216 55.300 -0.207 0.000 1.095 173 M CB -0.865 31.562 32.600 -0.287 0.000 1.365 173 M HN 1.026 nan 8.290 nan 0.000 0.406 174 G N -1.690 106.986 108.800 -0.206 0.000 2.448 174 G HA2 -0.017 3.942 3.960 -0.002 0.000 0.218 174 G HA3 -0.017 3.942 3.960 -0.002 0.000 0.218 174 G C 1.451 176.256 174.900 -0.159 0.000 1.135 174 G CA 0.566 45.553 45.100 -0.189 0.000 0.784 174 G HN 0.626 nan 8.290 nan 0.000 0.543 175 G N 0.735 109.440 108.800 -0.158 0.000 2.403 175 G HA2 0.128 4.087 3.960 -0.002 0.000 0.216 175 G HA3 0.128 4.087 3.960 -0.002 0.000 0.216 175 G C 1.705 176.528 174.900 -0.129 0.000 1.154 175 G CA 1.187 46.187 45.100 -0.168 0.000 0.784 175 G HN 0.482 nan 8.290 nan 0.000 0.538 176 G N 0.352 109.118 108.800 -0.056 0.000 2.402 176 G HA2 -0.162 3.797 3.960 -0.002 0.000 0.216 176 G HA3 -0.162 3.797 3.960 -0.002 0.000 0.216 176 G C 1.758 176.607 174.900 -0.084 0.000 1.162 176 G CA 0.925 46.023 45.100 -0.003 0.000 0.777 176 G HN 0.494 nan 8.290 nan 0.000 0.539 177 Q N 0.366 120.097 119.800 -0.115 0.000 2.167 177 Q HA -0.031 4.308 4.340 -0.002 0.000 0.202 177 Q C 2.953 178.875 176.000 -0.130 0.000 0.970 177 Q CA 1.246 56.987 55.803 -0.103 0.000 0.855 177 Q CB -0.042 28.690 28.738 -0.010 0.000 0.911 177 Q HN 0.433 nan 8.270 nan 0.000 0.438 178 S N 0.272 115.874 115.700 -0.163 0.000 2.355 178 S HA -0.103 4.366 4.470 -0.002 0.000 0.222 178 S C 1.529 176.013 174.600 -0.193 0.000 1.031 178 S CA 0.973 59.031 58.200 -0.236 0.000 0.993 178 S CB -0.290 62.726 63.200 -0.306 0.000 0.859 178 S HN 0.319 nan 8.310 nan 0.000 0.453 179 F N 2.255 122.100 119.950 -0.174 0.000 2.075 179 F HA -0.165 4.361 4.527 -0.002 0.000 0.297 179 F C 2.346 177.991 175.800 -0.259 0.000 1.113 179 F CA 1.207 59.101 58.000 -0.177 0.000 1.218 179 F CB -0.463 38.447 39.000 -0.151 0.000 0.984 179 F HN 0.272 nan 8.300 nan 0.000 0.472 180 N N 0.572 119.179 118.700 -0.156 0.000 2.025 180 N HA -0.204 4.535 4.740 -0.002 0.000 0.194 180 N C 1.796 177.195 175.510 -0.186 0.000 1.044 180 N CA 1.608 54.396 53.050 -0.437 0.000 0.851 180 N CB -0.252 37.679 38.487 -0.927 0.000 1.036 180 N HN 0.196 nan 8.380 nan 0.000 0.422 181 I N 0.778 121.245 120.570 -0.172 0.000 2.233 181 I HA -0.121 4.048 4.170 -0.002 0.000 0.243 181 I C 2.649 178.674 176.117 -0.153 0.000 1.093 181 I CA 1.012 62.229 61.300 -0.137 0.000 1.380 181 I CB -0.688 37.189 38.000 -0.205 0.000 1.067 181 I HN 0.214 nan 8.210 nan 0.000 0.413 182 G N 1.282 109.928 108.800 -0.256 0.000 2.433 182 G HA2 -0.189 3.770 3.960 -0.002 0.000 0.216 182 G HA3 -0.189 3.770 3.960 -0.002 0.000 0.216 182 G C 1.687 176.592 174.900 0.009 0.000 1.186 182 G CA 0.549 45.536 45.100 -0.188 0.000 0.779 182 G HN 0.261 nan 8.290 nan 0.000 0.543 183 L N 1.179 122.386 121.223 -0.026 0.000 2.291 183 L HA 0.006 4.345 4.340 -0.002 0.000 0.214 183 L C 2.839 179.679 176.870 -0.049 0.000 1.120 183 L CA 1.484 56.282 54.840 -0.069 0.000 0.799 183 L CB -0.368 41.527 42.059 -0.272 0.000 0.925 183 L HN 0.431 nan 8.230 nan 0.000 0.446 184 T N -4.987 109.567 114.554 -0.001 0.000 3.122 184 T HA 0.108 4.457 4.350 -0.002 0.000 0.250 184 T C 0.853 175.596 174.700 0.070 0.000 1.067 184 T CA -0.110 62.012 62.100 0.036 0.000 0.966 184 T CB -0.064 68.854 68.868 0.084 0.000 1.002 184 T HN 0.160 nan 8.240 nan 0.000 0.542 185 N N 0.911 119.677 118.700 0.110 0.000 2.646 185 N HA 0.312 5.051 4.740 -0.002 0.000 0.296 185 N C 0.590 176.225 175.510 0.208 0.000 1.886 185 N CA -0.059 53.091 53.050 0.167 0.000 0.855 185 N CB 0.863 39.508 38.487 0.265 0.000 1.336 185 N HN 0.285 nan 8.380 nan 0.000 0.496 186 L N 0.276 121.579 121.223 0.134 0.000 2.353 186 L HA -0.142 4.197 4.340 -0.002 0.000 0.220 186 L C 1.756 178.671 176.870 0.075 0.000 1.133 186 L CA 1.090 56.003 54.840 0.122 0.000 0.798 186 L CB -0.128 41.985 42.059 0.090 0.000 0.922 186 L HN 0.187 nan 8.230 nan 0.000 0.445 187 D N -0.847 119.584 120.400 0.051 0.000 2.363 187 D HA -0.123 4.516 4.640 -0.002 0.000 0.220 187 D C 1.562 177.836 176.300 -0.044 0.000 0.994 187 D CA 0.645 54.649 54.000 0.008 0.000 0.890 187 D CB 0.091 40.895 40.800 0.007 0.000 0.906 187 D HN 0.216 nan 8.370 nan 0.000 0.530 188 K N -0.683 119.672 120.400 -0.076 0.000 2.436 188 K HA 0.176 4.495 4.320 -0.002 0.000 0.198 188 K C -0.157 176.096 176.600 -0.579 0.000 1.174 188 K CA 0.132 56.205 56.287 -0.357 0.000 0.951 188 K CB 0.886 33.074 32.500 -0.520 0.000 1.040 188 K HN 0.126 nan 8.250 nan 0.000 0.536 189 F N -0.190 119.791 119.950 0.051 0.000 2.529 189 F HA 0.425 4.951 4.527 -0.001 0.000 0.320 189 F C 0.690 176.496 175.800 0.010 0.000 1.118 189 F CA -0.897 57.153 58.000 0.083 0.000 0.915 189 F CB 1.958 41.020 39.000 0.103 0.000 1.161 189 F HN -0.154 nan 8.300 nan 0.000 0.445 190 A N 2.177 125.045 122.820 0.079 0.000 2.343 190 A HA 0.378 4.697 4.320 -0.002 0.000 0.223 190 A C -0.786 176.453 177.584 -0.574 0.000 1.214 190 A CA 0.272 52.111 52.037 -0.330 0.000 0.900 190 A CB -0.113 18.512 19.000 -0.625 0.000 0.942 190 A HN 0.631 nan 8.150 nan 0.000 0.507 191 Y N -0.653 119.797 120.300 0.249 0.000 2.354 191 Y HA 0.679 5.228 4.550 -0.002 0.000 0.330 191 Y C -0.541 175.590 175.900 0.385 0.000 1.011 191 Y CA -1.046 57.231 58.100 0.295 0.000 1.099 191 Y CB 1.247 39.839 38.460 0.220 0.000 1.179 191 Y HN -0.005 nan 8.280 nan 0.000 0.442 192 I N 2.309 123.158 120.570 0.465 0.000 2.499 192 I HA 0.646 4.815 4.170 -0.002 0.000 0.288 192 I C 0.059 176.230 176.117 0.089 0.000 1.048 192 I CA -0.820 60.596 61.300 0.193 0.000 1.062 192 I CB 2.441 40.495 38.000 0.090 0.000 1.238 192 I HN 0.901 nan 8.210 nan 0.000 0.426 193 G N 6.366 114.918 108.800 -0.413 0.000 4.160 193 G HA2 0.544 4.503 3.960 -0.002 0.000 0.341 193 G HA3 0.544 4.503 3.960 -0.002 0.000 0.341 193 G C -3.053 171.616 174.900 -0.384 0.000 1.510 193 G CA -1.157 43.606 45.100 -0.562 0.000 1.011 193 G HN 0.234 nan 8.290 nan 0.000 0.491 194 P HA 0.371 nan 4.420 nan 0.000 0.287 194 P C -0.225 176.998 177.300 -0.128 0.000 1.281 194 P CA -0.231 62.608 63.100 -0.436 0.000 0.781 194 P CB 1.362 32.365 31.700 -1.161 0.000 0.903 195 I N 1.714 122.283 120.570 -0.003 0.000 2.389 195 I HA 0.196 4.365 4.170 -0.002 0.000 0.288 195 I C 0.250 176.483 176.117 0.193 0.000 0.999 195 I CA -0.638 60.769 61.300 0.177 0.000 1.129 195 I CB 1.199 39.403 38.000 0.340 0.000 1.288 195 I HN 0.292 nan 8.210 nan 0.000 0.444 196 S N 3.397 119.252 115.700 0.258 0.000 3.641 196 S HA -0.197 4.272 4.470 -0.002 0.000 0.346 196 S C 0.577 175.330 174.600 0.254 0.000 1.074 196 S CA 0.442 58.830 58.200 0.314 0.000 1.026 196 S CB -1.389 62.110 63.200 0.498 0.000 0.908 196 S HN 0.953 nan 8.310 nan 0.000 0.479 197 A N 0.322 123.274 122.820 0.219 0.000 2.584 197 A HA 0.488 4.807 4.320 -0.002 0.000 0.239 197 A C 0.921 178.601 177.584 0.159 0.000 1.043 197 A CA 0.700 52.854 52.037 0.195 0.000 0.756 197 A CB 0.030 19.270 19.000 0.401 0.000 0.963 197 A HN 1.500 nan 8.150 nan 0.000 0.511 198 A N 3.885 126.704 122.820 -0.001 0.000 2.246 198 A HA 0.671 4.990 4.320 -0.002 0.000 0.291 198 A C -1.421 175.862 177.584 -0.502 0.000 1.103 198 A CA -1.470 50.447 52.037 -0.199 0.000 0.844 198 A CB -0.099 18.791 19.000 -0.183 0.000 1.136 198 A HN 0.559 nan 8.150 nan 0.000 0.500 199 P HA -0.128 nan 4.420 nan 0.000 0.229 199 P C 0.709 177.746 177.300 -0.438 0.000 1.150 199 P CA 1.238 63.667 63.100 -1.120 0.000 0.765 199 P CB -0.059 31.103 31.700 -0.896 0.000 0.783 200 N N -1.706 116.814 118.700 -0.301 0.000 2.515 200 N HA -0.048 4.691 4.740 -0.002 0.000 0.185 200 N C -0.036 175.401 175.510 -0.122 0.000 1.109 200 N CA 0.623 53.575 53.050 -0.165 0.000 0.903 200 N CB -1.304 37.080 38.487 -0.172 0.000 0.969 200 N HN -0.014 nan 8.380 nan 0.000 0.450 201 T N 2.215 116.692 114.554 -0.129 0.000 2.871 201 T HA -0.007 4.342 4.350 -0.002 0.000 0.296 201 T C 0.162 174.862 174.700 -0.000 0.000 0.998 201 T CA -0.064 61.987 62.100 -0.082 0.000 1.162 201 T CB -0.066 68.802 68.868 0.000 0.000 0.947 201 T HN 0.110 nan 8.240 nan 0.000 0.536 202 Y N 3.307 123.564 120.300 -0.072 0.000 2.607 202 Y HA 0.085 4.634 4.550 -0.002 0.000 0.348 202 Y C -1.521 174.314 175.900 -0.108 0.000 1.261 202 Y CA -2.221 55.827 58.100 -0.086 0.000 1.480 202 Y CB 0.008 38.404 38.460 -0.106 0.000 1.358 202 Y HN 0.450 nan 8.280 nan 0.000 0.630 203 P HA -0.014 nan 4.420 nan 0.000 0.270 203 P C -0.061 177.194 177.300 -0.075 0.000 1.223 203 P CA -0.065 63.032 63.100 -0.004 0.000 0.785 203 P CB 0.618 32.308 31.700 -0.017 0.000 0.923 204 N N 1.252 119.869 118.700 -0.138 0.000 2.137 204 N HA -0.183 4.556 4.740 -0.002 0.000 0.190 204 N C 1.204 176.549 175.510 -0.276 0.000 1.017 204 N CA 1.534 54.406 53.050 -0.297 0.000 0.859 204 N CB -0.409 37.785 38.487 -0.488 0.000 1.002 204 N HN 0.490 nan 8.380 nan 0.000 0.428 205 E N 0.349 120.455 120.200 -0.157 0.000 2.204 205 E HA -0.089 4.260 4.350 -0.002 0.000 0.195 205 E C 1.942 178.499 176.600 -0.072 0.000 0.990 205 E CA 0.639 56.991 56.400 -0.079 0.000 0.821 205 E CB -0.070 29.606 29.700 -0.039 0.000 0.750 205 E HN 0.340 nan 8.360 nan 0.000 0.477 206 R N -0.186 120.254 120.500 -0.100 0.000 2.140 206 R HA 0.121 4.460 4.340 -0.002 0.000 0.213 206 R C 1.904 178.144 176.300 -0.100 0.000 1.059 206 R CA 0.307 56.336 56.100 -0.119 0.000 1.000 206 R CB 0.057 30.228 30.300 -0.214 0.000 0.910 206 R HN 0.173 nan 8.270 nan 0.000 0.455 207 L N -0.342 120.780 121.223 -0.168 0.000 2.109 207 L HA 0.002 4.341 4.340 -0.002 0.000 0.207 207 L C 0.217 176.684 176.870 -0.672 0.000 1.086 207 L CA 0.967 55.549 54.840 -0.429 0.000 0.760 207 L CB 0.101 41.753 42.059 -0.678 0.000 0.910 207 L HN 0.079 nan 8.230 nan 0.000 0.437 208 F N -0.282 119.596 119.950 -0.121 0.000 2.531 208 F HA 0.293 4.819 4.527 -0.002 0.000 0.333 208 F C -1.509 174.280 175.800 -0.018 0.000 1.292 208 F CA -1.718 56.257 58.000 -0.041 0.000 1.184 208 F CB 0.293 39.296 39.000 0.005 0.000 1.426 208 F HN -0.154 nan 8.300 nan 0.000 0.559 209 P HA -0.156 nan 4.420 nan 0.000 0.225 209 P C 0.410 177.764 177.300 0.091 0.000 1.148 209 P CA 1.346 64.483 63.100 0.062 0.000 0.779 209 P CB 0.201 31.912 31.700 0.019 0.000 0.780 210 D N -1.661 118.816 120.400 0.129 0.000 2.463 210 D HA 0.185 4.824 4.640 -0.002 0.000 0.224 210 D C 1.284 177.667 176.300 0.138 0.000 1.174 210 D CA -0.245 53.823 54.000 0.113 0.000 0.829 210 D CB -0.854 40.005 40.800 0.098 0.000 0.993 210 D HN 0.175 nan 8.370 nan 0.000 0.497 211 G N -0.043 108.873 108.800 0.195 0.000 2.166 211 G HA2 -0.163 3.796 3.960 -0.002 0.000 0.260 211 G HA3 -0.163 3.796 3.960 -0.002 0.000 0.260 211 G C 1.162 176.161 174.900 0.164 0.000 0.986 211 G CA 0.408 45.625 45.100 0.195 0.000 0.683 211 G HN 1.448 nan 8.290 nan 0.000 0.527 212 G N -0.727 108.225 108.800 0.253 0.000 2.157 212 G HA2 -0.262 3.697 3.960 -0.002 0.000 0.239 212 G HA3 -0.262 3.697 3.960 -0.002 0.000 0.239 212 G C 0.973 175.958 174.900 0.142 0.000 0.982 212 G CA 1.350 46.577 45.100 0.211 0.000 0.650 212 G HN 1.124 nan 8.290 nan 0.000 0.527 213 K N 0.482 120.954 120.400 0.119 0.000 1.991 213 K HA 0.126 4.445 4.320 -0.002 0.000 0.212 213 K C 2.925 179.579 176.600 0.091 0.000 1.049 213 K CA 2.117 58.452 56.287 0.080 0.000 0.932 213 K CB -0.427 32.111 32.500 0.064 0.000 0.717 213 K HN 0.740 nan 8.250 nan 0.000 0.441 214 A N 1.010 123.896 122.820 0.111 0.000 1.908 214 A HA -0.162 4.157 4.320 -0.002 0.000 0.218 214 A C 2.332 179.986 177.584 0.117 0.000 1.181 214 A CA 2.105 54.202 52.037 0.099 0.000 0.627 214 A CB -0.913 18.146 19.000 0.098 0.000 0.818 214 A HN 0.541 nan 8.150 nan 0.000 0.445 215 A N -0.015 122.913 122.820 0.180 0.000 1.883 215 A HA -0.197 4.122 4.320 -0.002 0.000 0.217 215 A C 2.213 179.877 177.584 0.133 0.000 1.186 215 A CA 1.576 53.737 52.037 0.206 0.000 0.624 215 A CB -0.533 18.689 19.000 0.370 0.000 0.822 215 A HN 0.569 nan 8.150 nan 0.000 0.444 216 R N -0.220 120.340 120.500 0.101 0.000 2.152 216 R HA -0.136 4.203 4.340 -0.002 0.000 0.232 216 R C 1.835 178.164 176.300 0.049 0.000 1.117 216 R CA 1.571 57.708 56.100 0.062 0.000 0.981 216 R CB -0.254 30.067 30.300 0.035 0.000 0.870 216 R HN 0.727 nan 8.270 nan 0.000 0.451 217 E N 0.141 120.371 120.200 0.050 0.000 2.166 217 E HA -0.037 4.312 4.350 -0.002 0.000 0.192 217 E C 1.408 178.022 176.600 0.023 0.000 0.967 217 E CA 0.667 57.086 56.400 0.032 0.000 0.840 217 E CB 0.296 30.015 29.700 0.031 0.000 0.795 217 E HN 0.253 nan 8.360 nan 0.000 0.470 218 K N 0.115 120.533 120.400 0.031 0.000 2.370 218 K HA 0.142 4.461 4.320 -0.002 0.000 0.194 218 K C 0.074 176.667 176.600 -0.012 0.000 1.070 218 K CA -0.283 56.009 56.287 0.008 0.000 0.998 218 K CB 0.638 33.149 32.500 0.019 0.000 0.911 218 K HN -0.074 nan 8.250 nan 0.000 0.533 219 L N 2.516 123.756 121.223 0.029 0.000 2.369 219 L HA 0.057 4.396 4.340 -0.002 0.000 0.279 219 L C 0.557 177.420 176.870 -0.012 0.000 1.108 219 L CA 0.634 55.490 54.840 0.026 0.000 0.852 219 L CB 0.508 42.639 42.059 0.120 0.000 1.169 219 L HN 0.001 nan 8.230 nan 0.000 0.452 220 K N 4.298 124.620 120.400 -0.131 0.000 2.284 220 K HA 0.199 4.518 4.320 -0.002 0.000 0.198 220 K C -0.524 176.086 176.600 0.016 0.000 1.048 220 K CA 0.277 56.491 56.287 -0.122 0.000 0.987 220 K CB 0.280 32.584 32.500 -0.327 0.000 0.800 220 K HN 0.412 nan 8.250 nan 0.000 0.486 221 L N 0.625 121.891 121.223 0.072 0.000 2.614 221 L HA 0.352 4.691 4.340 -0.002 0.000 0.264 221 L C -2.010 175.063 176.870 0.338 0.000 0.940 221 L CA -0.366 54.621 54.840 0.245 0.000 0.903 221 L CB 1.892 44.146 42.059 0.326 0.000 1.306 221 L HN -0.092 nan 8.230 nan 0.000 0.410 222 L N 5.527 126.974 121.223 0.374 0.000 2.345 222 L HA 0.493 4.832 4.340 -0.002 0.000 0.274 222 L C -1.637 175.532 176.870 0.498 0.000 0.999 222 L CA -0.514 54.572 54.840 0.410 0.000 0.849 222 L CB 1.244 43.539 42.059 0.394 0.000 1.220 222 L HN 0.768 nan 8.230 nan 0.000 0.422 223 F N 6.620 126.782 119.950 0.353 0.000 2.347 223 F HA 0.531 5.057 4.527 -0.002 0.000 0.366 223 F C -0.548 175.419 175.800 0.278 0.000 1.107 223 F CA -0.507 57.712 58.000 0.364 0.000 1.058 223 F CB 0.753 40.062 39.000 0.516 0.000 1.236 223 F HN 0.229 nan 8.300 nan 0.000 0.456 224 I N 6.260 126.841 120.570 0.018 0.000 2.339 224 I HA 0.664 4.833 4.170 -0.002 0.000 0.290 224 I C -0.261 175.855 176.117 -0.001 0.000 0.994 224 I CA -0.576 60.792 61.300 0.115 0.000 1.191 224 I CB 1.290 39.529 38.000 0.399 0.000 1.343 224 I HN 0.694 nan 8.210 nan 0.000 0.458 225 A N 5.370 128.198 122.820 0.014 0.000 2.515 225 A HA 0.886 5.205 4.320 -0.002 0.000 0.296 225 A C -1.278 176.361 177.584 0.092 0.000 1.094 225 A CA -0.511 51.538 52.037 0.020 0.000 0.718 225 A CB 2.125 21.222 19.000 0.162 0.000 1.307 225 A HN 0.809 nan 8.150 nan 0.000 0.408 226 C N -0.134 119.142 119.300 -0.040 0.000 3.303 226 C HA 0.687 5.146 4.460 -0.002 0.000 0.340 226 C C 0.356 175.250 174.990 -0.159 0.000 1.274 226 C CA 0.227 59.241 59.018 -0.006 0.000 1.234 226 C CB 0.906 28.700 27.740 0.090 0.000 1.532 226 C HN 1.766 nan 8.230 nan 0.000 0.483 227 G N 1.972 110.697 108.800 -0.125 0.000 2.415 227 G HA2 0.436 4.395 3.960 -0.002 0.000 0.269 227 G HA3 0.436 4.395 3.960 -0.002 0.000 0.269 227 G C 1.025 175.839 174.900 -0.143 0.000 1.209 227 G CA 0.619 45.607 45.100 -0.187 0.000 0.835 227 G HN 1.406 nan 8.290 nan 0.000 0.534 228 T N -0.236 114.214 114.554 -0.174 0.000 2.929 228 T HA -0.148 4.201 4.350 -0.002 0.000 0.271 228 T C 1.476 176.125 174.700 -0.085 0.000 1.085 228 T CA 1.188 63.209 62.100 -0.132 0.000 1.125 228 T CB -0.033 68.751 68.868 -0.140 0.000 0.874 228 T HN 0.375 nan 8.240 nan 0.000 0.494 229 N N 1.265 119.915 118.700 -0.083 0.000 2.336 229 N HA 0.081 4.820 4.740 -0.002 0.000 0.189 229 N C -0.081 175.408 175.510 -0.036 0.000 1.113 229 N CA 0.084 53.099 53.050 -0.059 0.000 0.858 229 N CB -0.059 38.388 38.487 -0.066 0.000 0.970 229 N HN 0.502 nan 8.380 nan 0.000 0.471 230 D N 0.728 121.116 120.400 -0.019 0.000 2.383 230 D HA 0.014 4.653 4.640 -0.002 0.000 0.252 230 D C 1.112 177.428 176.300 0.026 0.000 1.166 230 D CA 0.080 54.096 54.000 0.028 0.000 0.879 230 D CB 1.031 41.891 40.800 0.099 0.000 1.164 230 D HN 0.128 nan 8.370 nan 0.000 0.462 231 S N 3.266 118.969 115.700 0.005 0.000 2.507 231 S HA -0.089 4.380 4.470 -0.002 0.000 0.235 231 S C 1.735 176.373 174.600 0.063 0.000 0.988 231 S CA 0.357 58.563 58.200 0.011 0.000 0.944 231 S CB -0.117 63.076 63.200 -0.013 0.000 0.762 231 S HN 0.591 nan 8.310 nan 0.000 0.526 232 L N 0.750 122.036 121.223 0.105 0.000 2.653 232 L HA 0.416 4.755 4.340 -0.002 0.000 0.231 232 L C 1.880 178.918 176.870 0.280 0.000 1.153 232 L CA -0.027 54.972 54.840 0.265 0.000 0.933 232 L CB -0.356 41.841 42.059 0.230 0.000 1.175 232 L HN 0.297 nan 8.230 nan 0.000 0.473 233 I N 0.694 121.353 120.570 0.148 0.000 2.399 233 I HA -0.247 3.922 4.170 -0.002 0.000 0.254 233 I C 2.235 178.409 176.117 0.094 0.000 1.146 233 I CA 1.472 62.850 61.300 0.130 0.000 1.412 233 I CB 0.060 38.099 38.000 0.065 0.000 1.076 233 I HN 0.325 nan 8.210 nan 0.000 0.432 234 G N 0.145 108.917 108.800 -0.047 0.000 2.448 234 G HA2 -0.258 3.701 3.960 -0.002 0.000 0.219 234 G HA3 -0.258 3.701 3.960 -0.002 0.000 0.219 234 G C 1.254 175.967 174.900 -0.313 0.000 1.127 234 G CA 0.576 45.542 45.100 -0.224 0.000 0.766 234 G HN 0.404 nan 8.290 nan 0.000 0.552 235 F N 1.176 121.168 119.950 0.069 0.000 2.163 235 F HA 0.142 4.668 4.527 -0.002 0.000 0.297 235 F C 2.845 178.687 175.800 0.069 0.000 1.094 235 F CA 0.906 58.937 58.000 0.052 0.000 1.290 235 F CB -0.663 38.372 39.000 0.059 0.000 1.017 235 F HN 0.148 nan 8.300 nan 0.000 0.483 236 G N -0.906 108.086 108.800 0.319 0.000 2.408 236 G HA2 -0.271 3.688 3.960 -0.002 0.000 0.217 236 G HA3 -0.271 3.688 3.960 -0.002 0.000 0.217 236 G C 1.481 176.463 174.900 0.138 0.000 1.150 236 G CA 0.796 46.094 45.100 0.331 0.000 0.776 236 G HN 0.301 nan 8.290 nan 0.000 0.542 237 Q N 0.799 120.675 119.800 0.127 0.000 2.084 237 Q HA -0.096 4.243 4.340 -0.002 0.000 0.202 237 Q C 2.432 178.439 176.000 0.012 0.000 0.978 237 Q CA 1.914 57.755 55.803 0.063 0.000 0.844 237 Q CB -0.385 28.424 28.738 0.118 0.000 0.898 237 Q HN 0.550 nan 8.270 nan 0.000 0.426 238 R N -0.783 119.707 120.500 -0.018 0.000 2.083 238 R HA -0.123 4.216 4.340 -0.002 0.000 0.237 238 R C 1.915 178.191 176.300 -0.041 0.000 1.137 238 R CA 1.788 57.866 56.100 -0.036 0.000 0.951 238 R CB -0.394 29.871 30.300 -0.057 0.000 0.851 238 R HN 0.256 nan 8.270 nan 0.000 0.434 239 V N 1.301 121.163 119.914 -0.086 0.000 2.358 239 V HA -0.253 3.866 4.120 -0.002 0.000 0.246 239 V C 2.548 178.576 176.094 -0.111 0.000 1.047 239 V CA 2.115 64.343 62.300 -0.120 0.000 1.035 239 V CB -0.950 30.649 31.823 -0.372 0.000 0.658 239 V HN 0.549 nan 8.190 nan 0.000 0.452 240 H N 0.872 119.785 119.070 -0.263 0.000 2.319 240 H HA -0.196 4.359 4.556 -0.002 0.000 0.299 240 H C 2.245 177.446 175.328 -0.211 0.000 1.092 240 H CA 2.205 58.023 56.048 -0.383 0.000 1.302 240 H CB 0.122 29.426 29.762 -0.763 0.000 1.373 240 H HN 0.558 nan 8.280 nan 0.000 0.497 241 E N -0.477 119.552 120.200 -0.284 0.000 2.110 241 E HA -0.206 4.142 4.350 -0.002 0.000 0.193 241 E C 2.088 178.555 176.600 -0.221 0.000 0.988 241 E CA 1.048 57.289 56.400 -0.264 0.000 0.804 241 E CB -0.274 29.380 29.700 -0.076 0.000 0.745 241 E HN 0.514 nan 8.360 nan 0.000 0.458 242 Y N 0.742 120.885 120.300 -0.263 0.000 2.200 242 Y HA -0.252 4.297 4.550 -0.002 0.000 0.290 242 Y C 2.239 177.915 175.900 -0.373 0.000 1.137 242 Y CA 1.201 59.139 58.100 -0.269 0.000 1.163 242 Y CB -0.265 38.057 38.460 -0.230 0.000 0.988 242 Y HN 0.044 nan 8.280 nan 0.000 0.518 243 C N -1.126 117.967 119.300 -0.345 0.000 2.435 243 C HA -0.122 4.337 4.460 -0.002 0.000 0.279 243 C C 2.772 177.576 174.990 -0.310 0.000 1.321 243 C CA 0.976 59.738 59.018 -0.426 0.000 1.752 243 C CB -1.169 26.213 27.740 -0.598 0.000 1.959 243 C HN 0.477 nan 8.230 nan 0.000 0.500 244 V N 1.287 121.019 119.914 -0.303 0.000 2.270 244 V HA -0.176 3.943 4.120 -0.002 0.000 0.245 244 V C 2.726 178.688 176.094 -0.220 0.000 1.043 244 V CA 2.229 64.409 62.300 -0.201 0.000 1.014 244 V CB -1.194 30.476 31.823 -0.255 0.000 0.645 244 V HN 0.565 nan 8.190 nan 0.000 0.447 245 A N 0.009 122.654 122.820 -0.291 0.000 1.972 245 A HA -0.172 4.147 4.320 -0.002 0.000 0.219 245 A C 1.739 179.117 177.584 -0.344 0.000 1.169 245 A CA 1.772 53.635 52.037 -0.290 0.000 0.635 245 A CB -0.422 18.391 19.000 -0.310 0.000 0.810 245 A HN 0.625 nan 8.150 nan 0.000 0.446 246 N N 0.454 118.864 118.700 -0.482 0.000 2.273 246 N HA 0.029 4.768 4.740 -0.002 0.000 0.231 246 N C -0.748 174.595 175.510 -0.280 0.000 1.134 246 N CA -0.020 52.761 53.050 -0.449 0.000 0.856 246 N CB 0.135 38.172 38.487 -0.750 0.000 1.068 246 N HN 0.392 nan 8.380 nan 0.000 0.510 247 N N 0.874 119.454 118.700 -0.199 0.000 2.727 247 N HA -0.189 4.550 4.740 -0.002 0.000 0.249 247 N C -0.633 174.836 175.510 -0.068 0.000 1.048 247 N CA 0.728 53.716 53.050 -0.103 0.000 0.714 247 N CB -1.487 36.953 38.487 -0.078 0.000 0.959 247 N HN 0.452 nan 8.380 nan 0.000 0.544 248 I N 0.868 121.390 120.570 -0.080 0.000 2.307 248 I HA 0.137 4.306 4.170 -0.002 0.000 0.289 248 I C 0.355 176.565 176.117 0.155 0.000 1.021 248 I CA -0.650 60.644 61.300 -0.009 0.000 1.224 248 I CB 0.759 38.689 38.000 -0.116 0.000 1.376 248 I HN -0.066 nan 8.210 nan 0.000 0.470 249 N N 6.771 125.567 118.700 0.160 0.000 2.458 249 N HA 0.195 4.934 4.740 -0.002 0.000 0.258 249 N C -0.385 175.325 175.510 0.335 0.000 1.219 249 N CA 0.365 53.538 53.050 0.205 0.000 0.902 249 N CB 0.311 38.870 38.487 0.120 0.000 1.076 249 N HN 0.600 nan 8.380 nan 0.000 0.455 250 H N -1.988 117.170 119.070 0.146 0.000 2.950 250 H HA 0.408 4.963 4.556 -0.002 0.000 0.307 250 H C -1.766 173.698 175.328 0.225 0.000 1.403 250 H CA -0.902 55.269 56.048 0.205 0.000 1.145 250 H CB 0.018 29.917 29.762 0.228 0.000 1.844 250 H HN 0.148 nan 8.280 nan 0.000 0.515 251 V N 2.031 122.073 119.914 0.213 0.000 2.417 251 V HA 0.235 4.354 4.120 -0.002 0.000 0.291 251 V C -1.116 175.102 176.094 0.208 0.000 1.024 251 V CA -0.634 61.753 62.300 0.145 0.000 0.861 251 V CB 1.012 33.003 31.823 0.280 0.000 0.985 251 V HN 0.672 nan 8.190 nan 0.000 0.436 252 Y N 5.195 125.493 120.300 -0.003 0.000 2.376 252 Y HA 0.551 5.100 4.550 -0.002 0.000 0.326 252 Y C -1.206 174.723 175.900 0.048 0.000 0.970 252 Y CA -1.953 56.158 58.100 0.019 0.000 1.248 252 Y CB 1.358 39.799 38.460 -0.032 0.000 1.117 252 Y HN 0.758 nan 8.280 nan 0.000 0.476 253 W N 8.728 129.833 121.300 -0.325 0.000 2.538 253 W HA 0.675 5.334 4.660 -0.001 0.000 0.322 253 W C -2.069 174.244 176.519 -0.342 0.000 1.028 253 W CA -1.414 55.748 57.345 -0.306 0.000 1.228 253 W CB 1.034 30.394 29.460 -0.166 0.000 1.356 253 W HN 0.444 nan 8.180 nan 0.000 0.452 254 L N 7.648 128.433 121.223 -0.729 0.000 2.295 254 L HA 0.394 4.733 4.340 -0.002 0.000 0.285 254 L C -0.220 176.074 176.870 -0.960 0.000 1.035 254 L CA -1.224 53.174 54.840 -0.737 0.000 0.806 254 L CB 1.175 42.920 42.059 -0.524 0.000 1.214 254 L HN 0.232 nan 8.230 nan 0.000 0.426 255 I N 3.737 123.784 120.570 -0.872 0.000 2.347 255 I HA 0.047 4.216 4.170 -0.002 0.000 0.294 255 I C 0.431 176.299 176.117 -0.415 0.000 1.090 255 I CA -0.105 60.735 61.300 -0.766 0.000 1.314 255 I CB 0.346 37.987 38.000 -0.597 0.000 1.423 255 I HN 0.451 nan 8.210 nan 0.000 0.503 256 Q N 5.288 124.898 119.800 -0.318 0.000 2.247 256 Q HA 0.156 4.495 4.340 -0.002 0.000 0.288 256 Q C 1.360 177.267 176.000 -0.155 0.000 1.079 256 Q CA 0.957 56.643 55.803 -0.195 0.000 0.932 256 Q CB 0.379 29.039 28.738 -0.129 0.000 1.133 256 Q HN 1.015 nan 8.270 nan 0.000 0.377 257 G N 2.347 111.065 108.800 -0.136 0.000 2.179 257 G HA2 -0.258 3.701 3.960 -0.002 0.000 0.260 257 G HA3 -0.258 3.701 3.960 -0.002 0.000 0.260 257 G C 0.548 175.372 174.900 -0.127 0.000 0.977 257 G CA -0.025 45.008 45.100 -0.111 0.000 0.641 257 G HN 0.855 nan 8.290 nan 0.000 0.533 258 G N -0.006 108.694 108.800 -0.167 0.000 2.467 258 G HA2 0.677 4.636 3.960 -0.002 0.000 0.257 258 G HA3 0.677 4.636 3.960 -0.002 0.000 0.257 258 G C 0.643 175.440 174.900 -0.171 0.000 1.227 258 G CA 0.557 45.543 45.100 -0.189 0.000 0.835 258 G HN 1.149 nan 8.290 nan 0.000 0.556 259 G N -0.931 107.750 108.800 -0.197 0.000 2.971 259 G HA2 0.403 4.362 3.960 -0.002 0.000 0.235 259 G HA3 0.403 4.362 3.960 -0.002 0.000 0.235 259 G C -0.697 174.065 174.900 -0.231 0.000 1.351 259 G CA -0.680 44.325 45.100 -0.158 0.000 1.039 259 G HN 0.662 nan 8.290 nan 0.000 0.563 260 H N 0.477 119.381 119.070 -0.278 0.000 2.680 260 H HA 0.425 4.980 4.556 -0.002 0.000 0.224 260 H C -0.713 174.195 175.328 -0.701 0.000 1.866 260 H CA -0.219 55.639 56.048 -0.317 0.000 1.302 260 H CB -0.610 29.128 29.762 -0.040 0.000 1.709 260 H HN 0.545 nan 8.280 nan 0.000 0.537 261 D N -1.088 118.482 120.400 -1.383 0.000 2.677 261 D HA 0.028 4.667 4.640 -0.002 0.000 0.298 261 D C 0.151 175.466 176.300 -1.641 0.000 1.250 261 D CA -0.831 52.336 54.000 -1.389 0.000 0.888 261 D CB -0.212 40.283 40.800 -0.508 0.000 1.397 261 D HN 0.088 nan 8.370 nan 0.000 0.461 262 F N -0.221 119.367 119.950 -0.603 0.000 2.641 262 F HA 0.070 4.596 4.527 -0.002 0.000 0.298 262 F C 1.693 177.394 175.800 -0.163 0.000 1.146 262 F CA 0.306 58.178 58.000 -0.212 0.000 1.464 262 F CB -0.142 38.850 39.000 -0.014 0.000 1.101 262 F HN 0.238 nan 8.300 nan 0.000 0.585 263 N N -0.496 118.129 118.700 -0.125 0.000 2.461 263 N HA -0.006 4.733 4.740 -0.002 0.000 0.188 263 N C 1.551 177.000 175.510 -0.102 0.000 1.134 263 N CA 0.448 53.471 53.050 -0.045 0.000 0.878 263 N CB 0.535 38.982 38.487 -0.067 0.000 0.972 263 N HN 0.183 nan 8.380 nan 0.000 0.456 264 V N -1.267 118.483 119.914 -0.273 0.000 3.090 264 V HA 0.074 4.193 4.120 -0.002 0.000 0.237 264 V C 1.583 177.689 176.094 0.020 0.000 1.209 264 V CA 0.189 62.344 62.300 -0.241 0.000 1.209 264 V CB 0.106 31.637 31.823 -0.486 0.000 0.971 264 V HN 0.243 nan 8.190 nan 0.000 0.477 265 W N 1.169 122.492 121.300 0.039 0.000 2.388 265 W HA 0.007 4.666 4.660 -0.002 0.000 0.294 265 W C 2.235 179.015 176.519 0.436 0.000 1.212 265 W CA 0.746 58.174 57.345 0.139 0.000 1.271 265 W CB -0.847 28.430 29.460 -0.304 0.000 1.126 265 W HN 0.273 nan 8.180 nan 0.000 0.535 266 K N -0.398 120.373 120.400 0.618 0.000 2.025 266 K HA -0.140 4.179 4.320 -0.002 0.000 0.207 266 K C -0.244 176.732 176.600 0.626 0.000 1.049 266 K CA 1.440 58.120 56.287 0.654 0.000 0.933 266 K CB -1.518 31.311 32.500 0.547 0.000 0.714 266 K HN -0.002 nan 8.250 nan 0.000 0.438 267 P HA -0.128 nan 4.420 nan 0.000 0.218 267 P C 1.218 178.889 177.300 0.619 0.000 1.149 267 P CA 1.483 64.807 63.100 0.373 0.000 0.817 267 P CB -0.141 31.739 31.700 0.301 0.000 0.785 268 G N 0.092 109.290 108.800 0.665 0.000 2.421 268 G HA2 -0.251 3.708 3.960 -0.002 0.000 0.216 268 G HA3 -0.251 3.708 3.960 -0.002 0.000 0.216 268 G C 1.442 176.669 174.900 0.546 0.000 1.171 268 G CA 0.595 46.148 45.100 0.755 0.000 0.775 268 G HN 0.232 nan 8.290 nan 0.000 0.543 269 L N -0.633 120.893 121.223 0.505 0.000 2.056 269 L HA 0.100 4.439 4.340 -0.002 0.000 0.207 269 L C 2.427 179.461 176.870 0.272 0.000 1.078 269 L CA 1.620 56.647 54.840 0.311 0.000 0.749 269 L CB -0.686 41.537 42.059 0.272 0.000 0.901 269 L HN 0.424 nan 8.230 nan 0.000 0.433 270 W N 0.816 122.221 121.300 0.175 0.000 2.335 270 W HA -0.276 4.383 4.660 -0.001 0.000 0.311 270 W C 2.223 178.712 176.519 -0.051 0.000 1.213 270 W CA 2.399 59.796 57.345 0.086 0.000 1.274 270 W CB -0.351 29.163 29.460 0.089 0.000 1.148 270 W HN 0.280 nan 8.180 nan 0.000 0.498 271 N N -0.942 117.830 118.700 0.120 0.000 2.171 271 N HA -0.169 4.570 4.740 -0.002 0.000 0.184 271 N C 1.641 176.827 175.510 -0.539 0.000 1.021 271 N CA 1.707 54.597 53.050 -0.267 0.000 0.854 271 N CB -0.925 37.479 38.487 -0.139 0.000 0.994 271 N HN 0.114 nan 8.380 nan 0.000 0.426 272 F N 1.526 121.029 119.950 -0.745 0.000 2.095 272 F HA -0.090 4.436 4.527 -0.002 0.000 0.298 272 F C 1.715 177.241 175.800 -0.458 0.000 1.104 272 F CA 1.228 58.740 58.000 -0.812 0.000 1.232 272 F CB -0.365 38.294 39.000 -0.569 0.000 0.987 272 F HN -0.013 nan 8.300 nan 0.000 0.475 273 L N -0.212 120.789 121.223 -0.371 0.000 2.042 273 L HA -0.286 4.053 4.340 -0.002 0.000 0.210 273 L C 2.524 179.109 176.870 -0.475 0.000 1.076 273 L CA 1.785 56.386 54.840 -0.398 0.000 0.749 273 L CB -0.829 41.090 42.059 -0.234 0.000 0.893 273 L HN 0.247 nan 8.230 nan 0.000 0.432 274 Q N -0.845 118.653 119.800 -0.504 0.000 2.083 274 Q HA -0.151 4.188 4.340 -0.002 0.000 0.198 274 Q C 2.299 178.049 176.000 -0.416 0.000 0.969 274 Q CA 1.296 56.819 55.803 -0.466 0.000 0.838 274 Q CB -0.092 28.301 28.738 -0.576 0.000 0.900 274 Q HN 0.531 nan 8.270 nan 0.000 0.436 275 M N -0.095 119.226 119.600 -0.465 0.000 2.229 275 M HA -0.078 4.401 4.480 -0.002 0.000 0.264 275 M C 2.260 178.341 176.300 -0.366 0.000 1.063 275 M CA 1.131 56.220 55.300 -0.352 0.000 1.114 275 M CB -0.190 32.234 32.600 -0.293 0.000 1.387 275 M HN 0.224 nan 8.290 nan 0.000 0.420 276 A N 0.236 122.688 122.820 -0.614 0.000 1.897 276 A HA -0.199 4.120 4.320 -0.002 0.000 0.215 276 A C 1.693 178.980 177.584 -0.496 0.000 1.181 276 A CA 2.114 53.761 52.037 -0.650 0.000 0.620 276 A CB -0.807 17.563 19.000 -1.050 0.000 0.821 276 A HN 0.480 nan 8.150 nan 0.000 0.443 277 D N -0.475 119.675 120.400 -0.417 0.000 2.097 277 D HA -0.170 4.469 4.640 -0.002 0.000 0.195 277 D C 1.879 178.058 176.300 -0.203 0.000 0.989 277 D CA 1.617 55.445 54.000 -0.287 0.000 0.827 277 D CB -0.101 40.554 40.800 -0.242 0.000 0.966 277 D HN 0.601 nan 8.370 nan 0.000 0.456 278 E N -0.377 119.709 120.200 -0.191 0.000 2.153 278 E HA -0.131 4.218 4.350 -0.002 0.000 0.194 278 E C 1.813 178.370 176.600 -0.071 0.000 0.988 278 E CA 0.869 57.196 56.400 -0.122 0.000 0.811 278 E CB -0.096 29.533 29.700 -0.119 0.000 0.746 278 E HN 0.359 nan 8.360 nan 0.000 0.466 279 A N -0.037 122.749 122.820 -0.057 0.000 2.238 279 A HA 0.243 4.562 4.320 -0.002 0.000 0.208 279 A C 1.641 179.299 177.584 0.125 0.000 1.177 279 A CA 0.858 52.937 52.037 0.071 0.000 0.804 279 A CB -0.065 19.056 19.000 0.201 0.000 0.823 279 A HN 0.337 nan 8.150 nan 0.000 0.482 280 G N -1.562 107.229 108.800 -0.015 0.000 2.163 280 G HA2 -0.207 3.752 3.960 -0.002 0.000 0.213 280 G HA3 -0.207 3.752 3.960 -0.002 0.000 0.213 280 G C 0.744 175.564 174.900 -0.133 0.000 0.991 280 G CA 0.447 45.528 45.100 -0.032 0.000 0.653 280 G HN 0.822 nan 8.290 nan 0.000 0.518 281 L N 1.780 122.743 121.223 -0.434 0.000 2.043 281 L HA 0.077 4.416 4.340 -0.002 0.000 0.212 281 L C 2.645 179.405 176.870 -0.184 0.000 1.075 281 L CA 3.557 58.012 54.840 -0.640 0.000 0.752 281 L CB -0.554 40.947 42.059 -0.930 0.000 0.891 281 L HN 0.705 nan 8.230 nan 0.000 0.432 282 T N -3.201 111.284 114.554 -0.114 0.000 3.145 282 T HA 0.171 4.520 4.350 -0.002 0.000 0.255 282 T C 0.829 175.559 174.700 0.051 0.000 1.039 282 T CA -0.553 61.564 62.100 0.030 0.000 0.928 282 T CB -0.495 68.373 68.868 -0.000 0.000 1.029 282 T HN 0.183 nan 8.240 nan 0.000 0.554 283 R N 2.187 122.694 120.500 0.012 0.000 2.494 283 R HA 0.257 4.596 4.340 -0.002 0.000 0.291 283 R C -0.602 175.738 176.300 0.067 0.000 0.953 283 R CA 1.072 57.181 56.100 0.015 0.000 1.098 283 R CB -0.902 29.369 30.300 -0.049 0.000 0.911 283 R HN 0.456 nan 8.270 nan 0.000 0.407 284 D N 0.000 120.420 120.400 0.034 0.000 6.856 284 D HA 0.000 4.639 4.640 -0.002 0.000 0.175 284 D CA 0.000 54.025 54.000 0.042 0.000 0.868 284 D CB 0.000 40.839 40.800 0.065 0.000 0.688 284 D HN 0.000 nan 8.370 nan 0.000 0.683