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 2zun_1_C DATA FIRST_RESID 33 DATA SEQUENCE YQTPTGIYYE VRGDTIYMIN VTSGEETPIH LFGVNWFGFE TPNHVVHGLW DATA SEQUENCE KRNWEDMLLQ IKSLGFNAIR LPFcTESVKP GTQPIGIDYS KNPDLRGLDS DATA SEQUENCE LQIMEKIIKK AGDLGIFVLL DYHRIGcTHI EPLWYTEDFS EEDFINTWIE DATA SEQUENCE VAKRFGKYWN VIGADLKNEP HSVTSPPAAY TDGTGATWGM GNPATDWNLA DATA SEQUENCE AERIGKAILK VAPHWLIFVE GTQFTNPKTD SSYKWGYNAW WGGNLMAVKD DATA SEQUENCE YPVNLPKNKL VYSPHVYGPD VYNQPYFGPA KGFPDNLPDI WYHHFGYVKL DATA SEQUENCE ELGYSVVIGE FGGKYGHGGD PRDVIWQNKL VDWMIENKFC DFFYWSWNPD DATA SEQUENCE SGDTGGILQD DWTTIWEDKY NNLKRLMD 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 33 Y HA 0.000 nan 4.550 nan 0.000 0.201 33 Y C 0.000 175.770 175.900 -0.217 0.000 1.272 33 Y CA 0.000 57.861 58.100 -0.398 0.000 1.940 33 Y CB 0.000 38.343 38.460 -0.196 0.000 1.050 34 Q N 1.585 121.654 119.800 0.447 0.000 2.873 34 Q HA 0.767 5.107 4.340 0.000 0.000 0.297 34 Q C -0.786 175.389 176.000 0.291 0.000 1.064 34 Q CA -0.484 55.497 55.803 0.297 0.000 0.816 34 Q CB 3.031 31.893 28.738 0.207 0.000 1.481 34 Q HN 0.399 nan 8.270 nan 0.000 0.488 35 T N -2.141 112.478 114.554 0.108 0.000 2.927 35 T HA 0.263 4.614 4.350 0.000 0.000 0.350 35 T C -2.548 172.034 174.700 -0.197 0.000 1.746 35 T CA -0.812 61.206 62.100 -0.137 0.000 1.081 35 T CB 1.364 70.187 68.868 -0.075 0.000 1.551 35 T HN 0.524 nan 8.240 nan 0.000 0.489 36 P HA 0.150 nan 4.420 nan 0.000 0.245 36 P C 0.997 178.247 177.300 -0.083 0.000 1.212 36 P CA 0.697 63.698 63.100 -0.165 0.000 0.774 36 P CB -0.044 31.572 31.700 -0.142 0.000 0.999 37 T N -6.099 108.415 114.554 -0.067 0.000 2.964 37 T HA 0.439 4.789 4.350 0.000 0.000 0.249 37 T C 1.500 176.246 174.700 0.077 0.000 1.000 37 T CA 0.850 62.995 62.100 0.075 0.000 0.992 37 T CB 0.268 69.281 68.868 0.241 0.000 1.087 37 T HN 0.157 nan 8.240 nan 0.000 0.489 38 G N 1.397 110.233 108.800 0.059 0.000 2.481 38 G HA2 -0.055 3.905 3.960 0.000 0.000 0.200 38 G HA3 -0.055 3.905 3.960 0.000 0.000 0.200 38 G C -0.141 174.813 174.900 0.088 0.000 1.012 38 G CA -0.213 44.919 45.100 0.053 0.000 0.676 38 G HN 0.466 nan 8.290 nan 0.000 0.488 39 I N 0.858 121.514 120.570 0.144 0.000 2.499 39 I HA 0.632 4.803 4.170 0.000 0.000 0.296 39 I C -0.312 175.929 176.117 0.207 0.000 0.992 39 I CA -0.876 60.508 61.300 0.140 0.000 1.297 39 I CB 1.098 39.207 38.000 0.182 0.000 1.410 39 I HN 0.245 nan 8.210 nan 0.000 0.507 40 Y N 5.521 125.789 120.300 -0.054 0.000 2.396 40 Y HA 0.457 5.007 4.550 0.000 0.000 0.332 40 Y C -1.497 174.352 175.900 -0.084 0.000 1.034 40 Y CA -0.753 57.385 58.100 0.064 0.000 1.057 40 Y CB 1.445 39.967 38.460 0.104 0.000 1.220 40 Y HN 0.385 nan 8.280 nan 0.000 0.440 41 Y N 3.900 124.176 120.300 -0.039 0.000 2.419 41 Y HA 0.584 5.134 4.550 0.000 0.000 0.328 41 Y C -0.295 175.585 175.900 -0.033 0.000 1.162 41 Y CA -0.566 57.556 58.100 0.037 0.000 1.174 41 Y CB 1.825 40.285 38.460 -0.000 0.000 1.228 41 Y HN 0.618 nan 8.280 nan 0.000 0.473 42 E N -0.991 119.376 120.200 0.278 0.000 2.409 42 E HA 0.651 5.001 4.350 0.000 0.000 0.280 42 E C -2.221 174.521 176.600 0.237 0.000 1.079 42 E CA -1.085 55.450 56.400 0.225 0.000 0.840 42 E CB 1.378 31.273 29.700 0.326 0.000 1.309 42 E HN 0.235 nan 8.360 nan 0.000 0.447 43 V N 0.743 120.756 119.914 0.165 0.000 2.612 43 V HA 0.613 4.733 4.120 0.000 0.000 0.301 43 V C -0.275 175.902 176.094 0.138 0.000 1.046 43 V CA -0.681 61.714 62.300 0.159 0.000 0.946 43 V CB 1.305 33.179 31.823 0.085 0.000 1.003 43 V HN 0.575 nan 8.190 nan 0.000 0.459 44 R N 1.920 122.519 120.500 0.166 0.000 2.514 44 R HA 0.580 4.920 4.340 0.000 0.000 0.296 44 R C 0.660 177.012 176.300 0.087 0.000 1.012 44 R CA 0.173 56.319 56.100 0.077 0.000 0.897 44 R CB 1.718 32.007 30.300 -0.019 0.000 1.184 44 R HN 1.076 nan 8.270 nan 0.000 0.440 45 G N 2.948 111.758 108.800 0.017 0.000 2.620 45 G HA2 -0.413 3.547 3.960 0.000 0.000 0.315 45 G HA3 -0.413 3.547 3.960 0.000 0.000 0.315 45 G C 0.008 174.909 174.900 0.000 0.000 1.179 45 G CA 0.876 45.970 45.100 -0.010 0.000 0.971 45 G HN 0.751 nan 8.290 nan 0.000 0.544 46 D N 0.508 120.922 120.400 0.023 0.000 2.720 46 D HA 0.441 5.081 4.640 0.000 0.000 0.285 46 D C 0.633 176.959 176.300 0.043 0.000 1.359 46 D CA 0.925 54.943 54.000 0.030 0.000 0.818 46 D CB -0.119 40.678 40.800 -0.005 0.000 1.108 46 D HN 0.990 nan 8.370 nan 0.000 0.474 47 T N -2.075 112.533 114.554 0.089 0.000 2.907 47 T HA 0.674 5.024 4.350 0.000 0.000 0.292 47 T C -0.301 174.459 174.700 0.100 0.000 1.043 47 T CA -0.877 61.258 62.100 0.057 0.000 1.003 47 T CB 1.534 70.402 68.868 -0.000 0.000 1.084 47 T HN 0.068 nan 8.240 nan 0.000 0.483 48 I N 2.350 122.914 120.570 -0.009 0.000 2.385 48 I HA 0.425 4.595 4.170 0.000 0.000 0.294 48 I C -0.878 175.177 176.117 -0.103 0.000 0.988 48 I CA -0.939 60.383 61.300 0.035 0.000 1.265 48 I CB 0.998 38.996 38.000 -0.004 0.000 1.388 48 I HN 0.657 nan 8.210 nan 0.000 0.480 49 Y N 5.278 125.636 120.300 0.097 0.000 2.485 49 Y HA 0.521 5.071 4.550 0.000 0.000 0.345 49 Y C -0.059 175.934 175.900 0.154 0.000 0.998 49 Y CA -0.835 57.331 58.100 0.110 0.000 1.059 49 Y CB 2.192 40.713 38.460 0.103 0.000 1.234 49 Y HN 0.423 nan 8.280 nan 0.000 0.461 50 M N 4.895 124.652 119.600 0.262 0.000 2.167 50 M HA 0.591 5.071 4.480 0.000 0.000 0.333 50 M C -2.062 174.329 176.300 0.151 0.000 1.030 50 M CA -0.257 55.124 55.300 0.136 0.000 0.963 50 M CB 0.550 33.281 32.600 0.219 0.000 1.589 50 M HN 0.629 nan 8.290 nan 0.000 0.431 51 I N 4.960 125.596 120.570 0.111 0.000 2.355 51 I HA 0.272 4.442 4.170 0.000 0.000 0.288 51 I C -0.177 175.989 176.117 0.082 0.000 0.999 51 I CA -0.674 60.703 61.300 0.127 0.000 1.163 51 I CB 1.428 39.528 38.000 0.166 0.000 1.316 51 I HN 0.678 nan 8.210 nan 0.000 0.454 52 N N 6.375 125.109 118.700 0.056 0.000 2.411 52 N HA 0.035 4.775 4.740 0.000 0.000 0.259 52 N C 0.573 176.100 175.510 0.029 0.000 1.103 52 N CA -0.131 52.940 53.050 0.034 0.000 0.954 52 N CB 1.730 40.222 38.487 0.009 0.000 1.085 52 N HN 0.515 nan 8.380 nan 0.000 0.485 53 V N 2.009 121.946 119.914 0.038 0.000 3.602 53 V HA 0.135 4.255 4.120 0.000 0.000 0.289 53 V C 0.776 176.867 176.094 -0.005 0.000 1.265 53 V CA 0.653 62.960 62.300 0.012 0.000 1.202 53 V CB -0.618 31.208 31.823 0.006 0.000 1.012 53 V HN 0.587 nan 8.190 nan 0.000 0.431 54 T N 0.309 114.859 114.554 -0.006 0.000 3.221 54 T HA 0.063 4.413 4.350 0.000 0.000 0.250 54 T C 1.871 176.561 174.700 -0.016 0.000 0.988 54 T CA 1.097 63.188 62.100 -0.015 0.000 1.163 54 T CB 0.009 68.867 68.868 -0.017 0.000 1.098 54 T HN 0.644 nan 8.240 nan 0.000 0.422 55 S N 1.125 116.817 115.700 -0.014 0.000 2.419 55 S HA 0.113 4.583 4.470 0.000 0.000 0.235 55 S C 2.062 176.657 174.600 -0.008 0.000 1.019 55 S CA 1.102 59.294 58.200 -0.012 0.000 0.982 55 S CB -0.707 62.486 63.200 -0.012 0.000 0.789 55 S HN 0.877 nan 8.310 nan 0.000 0.490 56 G N 0.773 109.570 108.800 -0.005 0.000 2.205 56 G HA2 -0.314 3.646 3.960 0.000 0.000 0.261 56 G HA3 -0.314 3.646 3.960 0.000 0.000 0.261 56 G C -0.067 174.838 174.900 0.008 0.000 0.980 56 G CA 0.320 45.417 45.100 -0.005 0.000 0.632 56 G HN 0.564 nan 8.290 nan 0.000 0.533 57 E N 1.312 121.520 120.200 0.014 0.000 2.392 57 E HA 0.480 4.830 4.350 0.000 0.000 0.264 57 E C 0.471 177.104 176.600 0.055 0.000 1.024 57 E CA 0.485 56.902 56.400 0.029 0.000 0.903 57 E CB 0.265 29.977 29.700 0.020 0.000 0.963 57 E HN 0.618 nan 8.360 nan 0.000 0.432 58 E N 1.541 121.792 120.200 0.084 0.000 2.304 58 E HA 0.404 4.754 4.350 0.000 0.000 0.277 58 E C -1.427 175.292 176.600 0.199 0.000 0.898 58 E CA -0.868 55.620 56.400 0.147 0.000 0.764 58 E CB 1.700 31.485 29.700 0.142 0.000 1.216 58 E HN 0.291 nan 8.360 nan 0.000 0.419 59 T N 4.062 118.743 114.554 0.212 0.000 2.824 59 T HA 0.467 4.817 4.350 0.000 0.000 0.282 59 T C -2.624 172.084 174.700 0.013 0.000 0.993 59 T CA -1.547 60.633 62.100 0.134 0.000 0.967 59 T CB 1.598 70.522 68.868 0.095 0.000 0.960 59 T HN 0.386 nan 8.240 nan 0.000 0.441 60 P HA 0.415 nan 4.420 nan 0.000 0.275 60 P C -0.599 176.536 177.300 -0.276 0.000 1.227 60 P CA -0.525 62.217 63.100 -0.597 0.000 0.781 60 P CB 0.561 31.961 31.700 -0.500 0.000 0.906 61 I N 0.067 120.469 120.570 -0.281 0.000 2.846 61 I HA 0.697 4.867 4.170 0.000 0.000 0.307 61 I C -0.522 175.455 176.117 -0.232 0.000 1.053 61 I CA -1.333 59.825 61.300 -0.237 0.000 1.050 61 I CB 2.201 40.091 38.000 -0.184 0.000 1.239 61 I HN 0.371 nan 8.210 nan 0.000 0.439 62 H N 2.853 121.836 119.070 -0.145 0.000 2.731 62 H HA 0.776 5.332 4.556 0.000 0.000 0.368 62 H C -1.562 173.637 175.328 -0.215 0.000 1.168 62 H CA -1.397 54.547 56.048 -0.175 0.000 1.181 62 H CB 1.636 31.246 29.762 -0.254 0.000 1.743 62 H HN 0.634 nan 8.280 nan 0.000 0.547 63 L N 2.517 123.765 121.223 0.042 0.000 2.353 63 L HA 0.309 4.649 4.340 0.000 0.000 0.270 63 L C -1.229 175.505 176.870 -0.227 0.000 1.003 63 L CA -0.549 54.217 54.840 -0.124 0.000 0.862 63 L CB 0.621 42.537 42.059 -0.238 0.000 1.221 63 L HN 0.506 nan 8.230 nan 0.000 0.430 64 F N 2.221 121.924 119.950 -0.412 0.000 2.309 64 F HA 0.575 5.102 4.527 -0.000 0.000 0.366 64 F C 0.908 176.495 175.800 -0.355 0.000 1.104 64 F CA -1.226 56.384 58.000 -0.650 0.000 1.179 64 F CB 0.949 39.926 39.000 -0.039 0.000 1.437 64 F HN 0.347 nan 8.300 nan 0.000 0.528 65 G N 1.047 109.478 108.800 -0.615 0.000 2.735 65 G HA2 0.739 4.699 3.960 0.000 0.000 0.301 65 G HA3 0.739 4.699 3.960 0.000 0.000 0.301 65 G C -1.207 173.732 174.900 0.066 0.000 1.279 65 G CA -0.862 44.093 45.100 -0.241 0.000 1.019 65 G HN 0.397 nan 8.290 nan 0.000 0.497 66 V N -2.229 117.761 119.914 0.127 0.000 2.925 66 V HA 0.637 4.758 4.120 0.000 0.000 0.311 66 V C -0.885 175.351 176.094 0.237 0.000 1.104 66 V CA -1.543 60.819 62.300 0.103 0.000 0.954 66 V CB 1.774 33.450 31.823 -0.245 0.000 1.022 66 V HN 0.599 nan 8.190 nan 0.000 0.427 67 N N 2.876 121.704 118.700 0.214 0.000 2.434 67 N HA 0.466 5.206 4.740 0.000 0.000 0.272 67 N C -1.409 174.162 175.510 0.101 0.000 1.040 67 N CA -0.221 52.910 53.050 0.135 0.000 0.956 67 N CB 1.030 39.541 38.487 0.041 0.000 1.108 67 N HN 0.891 nan 8.380 nan 0.000 0.481 68 W N 7.126 128.383 121.300 -0.071 0.000 2.443 68 W HA 0.328 4.988 4.660 -0.000 0.000 0.303 68 W C -1.415 175.038 176.519 -0.110 0.000 0.991 68 W CA -2.020 55.273 57.345 -0.088 0.000 1.522 68 W CB -0.294 29.142 29.460 -0.040 0.000 1.315 68 W HN 0.392 nan 8.180 nan 0.000 0.419 69 F N 2.429 122.371 119.950 -0.015 0.000 2.368 69 F HA 0.869 5.396 4.527 0.000 0.000 0.315 69 F C 1.001 176.549 175.800 -0.421 0.000 1.145 69 F CA 0.097 57.966 58.000 -0.220 0.000 1.095 69 F CB 1.246 40.097 39.000 -0.250 0.000 1.286 69 F HN 0.490 nan 8.300 nan 0.000 0.530 70 G N 0.513 109.233 108.800 -0.133 0.000 3.211 70 G HA2 -0.227 3.734 3.960 0.000 0.000 0.202 70 G HA3 -0.227 3.734 3.960 0.000 0.000 0.202 70 G C 0.510 175.321 174.900 -0.149 0.000 1.035 70 G CA -0.116 44.731 45.100 -0.423 0.000 0.846 70 G HN 0.578 nan 8.290 nan 0.000 0.464 71 F N 2.493 122.399 119.950 -0.073 0.000 2.502 71 F HA 0.143 4.670 4.527 0.000 0.000 0.298 71 F C 2.504 178.372 175.800 0.113 0.000 1.111 71 F CA 1.628 59.635 58.000 0.011 0.000 1.445 71 F CB 0.407 39.383 39.000 -0.039 0.000 1.081 71 F HN 0.355 nan 8.300 nan 0.000 0.558 72 E N 0.502 120.849 120.200 0.245 0.000 2.479 72 E HA 0.010 4.360 4.350 0.000 0.000 0.193 72 E C 0.466 177.168 176.600 0.171 0.000 1.049 72 E CA 0.445 56.972 56.400 0.212 0.000 0.870 72 E CB -0.792 29.015 29.700 0.177 0.000 0.944 72 E HN 0.324 nan 8.360 nan 0.000 0.492 73 T N -2.294 112.340 114.554 0.132 0.000 2.937 73 T HA 0.428 4.778 4.350 0.000 0.000 0.283 73 T C -2.209 172.409 174.700 -0.136 0.000 1.012 73 T CA -2.075 60.082 62.100 0.094 0.000 0.997 73 T CB 1.762 70.779 68.868 0.248 0.000 1.136 73 T HN -0.335 nan 8.240 nan 0.000 0.551 74 P HA 0.050 nan 4.420 nan 0.000 0.231 74 P C 0.671 177.665 177.300 -0.510 0.000 1.158 74 P CA 0.641 63.497 63.100 -0.407 0.000 0.763 74 P CB -0.232 31.403 31.700 -0.108 0.000 0.805 75 N N -1.512 117.048 118.700 -0.232 0.000 2.354 75 N HA -0.092 4.648 4.740 0.000 0.000 0.179 75 N C 0.057 175.496 175.510 -0.118 0.000 1.021 75 N CA 0.381 53.361 53.050 -0.116 0.000 0.887 75 N CB -0.620 37.905 38.487 0.063 0.000 0.974 75 N HN 0.143 nan 8.380 nan 0.000 0.437 76 H N -1.484 117.632 119.070 0.077 0.000 2.741 76 H HA -0.126 4.430 4.556 0.000 0.000 0.305 76 H C -0.776 174.504 175.328 -0.080 0.000 1.169 76 H CA 0.788 56.895 56.048 0.099 0.000 1.144 76 H CB -1.902 27.934 29.762 0.124 0.000 1.397 76 H HN 0.102 nan 8.280 nan 0.000 0.409 77 V N -0.574 119.101 119.914 -0.397 0.000 3.036 77 V HA 0.325 4.445 4.120 0.000 0.000 0.280 77 V C -0.095 175.422 176.094 -0.962 0.000 1.497 77 V CA -0.497 61.109 62.300 -1.156 0.000 0.982 77 V CB 2.341 33.816 31.823 -0.579 0.000 1.171 77 V HN 0.346 nan 8.190 nan 0.000 0.444 78 V N 3.339 122.427 119.914 -1.376 0.000 2.814 78 V HA 0.264 4.384 4.120 0.000 0.000 0.307 78 V C 0.551 176.347 176.094 -0.496 0.000 1.089 78 V CA 0.232 61.930 62.300 -1.003 0.000 1.212 78 V CB -0.412 30.357 31.823 -1.757 0.000 0.912 78 V HN 0.941 nan 8.190 nan 0.000 0.497 79 H N 2.579 121.445 119.070 -0.340 0.000 2.547 79 H HA 0.553 5.109 4.556 0.000 0.000 0.362 79 H C 1.386 176.197 175.328 -0.863 0.000 1.181 79 H CA -0.205 55.633 56.048 -0.349 0.000 1.376 79 H CB 1.259 31.052 29.762 0.051 0.000 1.488 79 H HN 1.186 nan 8.280 nan 0.000 0.583 80 G N 0.757 108.268 108.800 -2.148 0.000 2.218 80 G HA2 -0.245 3.715 3.960 0.000 0.000 0.216 80 G HA3 -0.245 3.715 3.960 0.000 0.000 0.216 80 G C 0.916 174.809 174.900 -1.679 0.000 0.994 80 G CA 0.108 43.471 45.100 -2.896 0.000 0.637 80 G HN 0.521 nan 8.290 nan 0.000 0.505 81 L N 0.055 120.679 121.223 -0.997 0.000 2.622 81 L HA 0.114 4.454 4.340 0.000 0.000 0.233 81 L C 2.486 179.118 176.870 -0.397 0.000 1.156 81 L CA 1.428 55.978 54.840 -0.483 0.000 0.866 81 L CB -0.569 41.340 42.059 -0.249 0.000 0.980 81 L HN 0.692 nan 8.230 nan 0.000 0.448 82 W N -0.705 120.389 121.300 -0.343 0.000 2.905 82 W HA 0.082 4.742 4.660 -0.000 0.000 0.251 82 W C 2.013 178.390 176.519 -0.236 0.000 1.305 82 W CA -0.002 57.178 57.345 -0.275 0.000 1.465 82 W CB -0.210 29.090 29.460 -0.266 0.000 1.122 82 W HN -0.147 nan 8.180 nan 0.000 0.659 83 K N -0.009 120.055 120.400 -0.559 0.000 2.436 83 K HA 0.225 4.545 4.320 0.000 0.000 0.198 83 K C 0.574 177.031 176.600 -0.239 0.000 1.174 83 K CA 0.416 56.522 56.287 -0.301 0.000 0.951 83 K CB 0.304 32.600 32.500 -0.339 0.000 1.040 83 K HN -0.248 nan 8.250 nan 0.000 0.536 84 R N 0.522 120.829 120.500 -0.322 0.000 2.888 84 R HA 0.271 4.611 4.340 0.000 0.000 0.266 84 R C -0.921 175.334 176.300 -0.076 0.000 1.020 84 R CA -0.777 55.230 56.100 -0.154 0.000 0.963 84 R CB 0.952 31.184 30.300 -0.113 0.000 1.197 84 R HN 0.167 nan 8.270 nan 0.000 0.481 85 N N 1.925 120.605 118.700 -0.033 0.000 2.479 85 N HA 0.047 4.787 4.740 0.000 0.000 0.285 85 N C 1.203 176.736 175.510 0.038 0.000 1.075 85 N CA -0.334 52.712 53.050 -0.007 0.000 0.967 85 N CB 0.837 39.274 38.487 -0.083 0.000 1.137 85 N HN 0.636 nan 8.380 nan 0.000 0.472 86 W N 4.841 126.180 121.300 0.066 0.000 2.358 86 W HA -0.083 4.577 4.660 0.000 0.000 0.303 86 W C 0.738 177.355 176.519 0.164 0.000 1.208 86 W CA 0.732 58.189 57.345 0.186 0.000 1.274 86 W CB -0.525 29.023 29.460 0.146 0.000 1.138 86 W HN 0.591 nan 8.180 nan 0.000 0.515 87 E N 0.921 120.550 120.200 -0.951 0.000 2.047 87 E HA -0.192 4.158 4.350 0.000 0.000 0.191 87 E C 1.722 178.130 176.600 -0.321 0.000 0.987 87 E CA 1.579 57.500 56.400 -0.799 0.000 0.799 87 E CB -0.418 28.685 29.700 -0.995 0.000 0.752 87 E HN 0.070 nan 8.360 nan 0.000 0.449 88 D N 0.725 120.964 120.400 -0.268 0.000 2.172 88 D HA -0.208 4.432 4.640 0.000 0.000 0.196 88 D C 1.845 178.087 176.300 -0.097 0.000 0.999 88 D CA 1.181 55.093 54.000 -0.145 0.000 0.856 88 D CB -0.167 40.569 40.800 -0.107 0.000 0.934 88 D HN 0.065 nan 8.370 nan 0.000 0.453 89 M N -0.192 119.366 119.600 -0.070 0.000 2.086 89 M HA -0.079 4.401 4.480 0.000 0.000 0.261 89 M C 1.973 178.122 176.300 -0.251 0.000 1.067 89 M CA 1.153 56.386 55.300 -0.112 0.000 1.116 89 M CB -0.094 32.407 32.600 -0.165 0.000 1.348 89 M HN -0.025 nan 8.290 nan 0.000 0.407 90 L N -0.849 120.286 121.223 -0.146 0.000 2.046 90 L HA -0.226 4.114 4.340 0.000 0.000 0.208 90 L C 2.273 179.056 176.870 -0.144 0.000 1.077 90 L CA 1.129 55.890 54.840 -0.132 0.000 0.747 90 L CB -0.821 41.260 42.059 0.037 0.000 0.896 90 L HN 0.351 nan 8.230 nan 0.000 0.432 91 L N -0.642 120.512 121.223 -0.114 0.000 2.093 91 L HA -0.230 4.110 4.340 0.000 0.000 0.208 91 L C 2.727 179.549 176.870 -0.081 0.000 1.085 91 L CA 1.237 56.025 54.840 -0.087 0.000 0.755 91 L CB -0.476 41.533 42.059 -0.084 0.000 0.904 91 L HN 0.349 nan 8.230 nan 0.000 0.435 92 Q N 0.557 120.305 119.800 -0.086 0.000 2.079 92 Q HA -0.205 4.135 4.340 0.000 0.000 0.200 92 Q C 2.342 178.297 176.000 -0.075 0.000 0.974 92 Q CA 1.553 57.336 55.803 -0.033 0.000 0.840 92 Q CB -0.033 28.746 28.738 0.067 0.000 0.898 92 Q HN 0.513 nan 8.270 nan 0.000 0.430 93 I N 0.600 120.990 120.570 -0.299 0.000 2.208 93 I HA -0.275 3.895 4.170 0.000 0.000 0.245 93 I C 2.378 178.484 176.117 -0.018 0.000 1.097 93 I CA 1.156 62.212 61.300 -0.406 0.000 1.363 93 I CB -0.169 37.368 38.000 -0.772 0.000 1.051 93 I HN 0.133 nan 8.210 nan 0.000 0.413 94 K N 1.113 121.486 120.400 -0.045 0.000 2.097 94 K HA -0.144 4.176 4.320 0.000 0.000 0.205 94 K C 2.264 178.878 176.600 0.023 0.000 1.050 94 K CA 1.713 58.008 56.287 0.014 0.000 0.938 94 K CB -0.344 32.149 32.500 -0.012 0.000 0.718 94 K HN 0.354 nan 8.250 nan 0.000 0.442 95 S N 0.009 115.710 115.700 0.002 0.000 2.419 95 S HA -0.122 4.348 4.470 0.000 0.000 0.233 95 S C 1.699 176.304 174.600 0.007 0.000 1.016 95 S CA 1.063 59.263 58.200 0.000 0.000 0.974 95 S CB -0.440 62.752 63.200 -0.015 0.000 0.786 95 S HN 0.320 nan 8.310 nan 0.000 0.492 96 L N 0.921 122.164 121.223 0.032 0.000 2.599 96 L HA 0.317 4.657 4.340 0.000 0.000 0.230 96 L C 1.872 178.697 176.870 -0.075 0.000 1.141 96 L CA 0.403 55.249 54.840 0.011 0.000 0.877 96 L CB -0.469 41.660 42.059 0.116 0.000 1.009 96 L HN 0.625 nan 8.230 nan 0.000 0.447 97 G N -0.873 107.899 108.800 -0.047 0.000 2.157 97 G HA2 -0.271 3.689 3.960 0.000 0.000 0.239 97 G HA3 -0.271 3.689 3.960 0.000 0.000 0.239 97 G C 0.063 174.933 174.900 -0.050 0.000 0.982 97 G CA -0.537 44.531 45.100 -0.055 0.000 0.650 97 G HN 0.132 nan 8.290 nan 0.000 0.527 98 F N 1.067 121.123 119.950 0.177 0.000 2.377 98 F HA 0.569 5.096 4.527 -0.000 0.000 0.328 98 F C 1.194 177.039 175.800 0.075 0.000 1.094 98 F CA -0.496 57.604 58.000 0.168 0.000 1.093 98 F CB 1.223 40.266 39.000 0.072 0.000 1.214 98 F HN 0.136 nan 8.300 nan 0.000 0.518 99 N N 0.389 119.241 118.700 0.253 0.000 2.232 99 N HA 0.407 5.147 4.740 0.000 0.000 0.240 99 N C -1.068 174.514 175.510 0.119 0.000 1.307 99 N CA -0.051 53.061 53.050 0.103 0.000 0.859 99 N CB 0.612 39.118 38.487 0.032 0.000 1.260 99 N HN 0.496 nan 8.380 nan 0.000 0.501 100 A N 0.389 123.303 122.820 0.156 0.000 2.549 100 A HA 0.782 5.102 4.320 0.000 0.000 0.297 100 A C -1.492 176.242 177.584 0.251 0.000 1.061 100 A CA -0.609 51.555 52.037 0.213 0.000 0.690 100 A CB 1.310 20.389 19.000 0.132 0.000 1.287 100 A HN 0.162 nan 8.150 nan 0.000 0.402 101 I N 1.132 121.877 120.570 0.291 0.000 2.499 101 I HA 0.450 4.620 4.170 0.000 0.000 0.288 101 I C 0.002 176.179 176.117 0.100 0.000 1.048 101 I CA -0.439 60.992 61.300 0.220 0.000 1.062 101 I CB 2.193 40.259 38.000 0.111 0.000 1.238 101 I HN 0.775 nan 8.210 nan 0.000 0.426 102 R N 5.910 126.410 120.500 -0.000 0.000 2.229 102 R HA 0.550 4.890 4.340 0.000 0.000 0.328 102 R C -1.524 174.729 176.300 -0.078 0.000 1.009 102 R CA -0.593 55.312 56.100 -0.325 0.000 0.864 102 R CB 0.972 30.964 30.300 -0.513 0.000 1.085 102 R HN 0.524 nan 8.270 nan 0.000 0.453 103 L N 7.965 129.129 121.223 -0.098 0.000 2.301 103 L HA 0.498 4.838 4.340 0.000 0.000 0.278 103 L C -2.384 174.507 176.870 0.035 0.000 1.022 103 L CA -2.147 52.676 54.840 -0.029 0.000 0.854 103 L CB 1.553 43.543 42.059 -0.115 0.000 1.226 103 L HN 0.597 nan 8.230 nan 0.000 0.429 104 P HA 0.277 nan 4.420 nan 0.000 0.271 104 P C -1.342 176.053 177.300 0.159 0.000 1.218 104 P CA 0.194 63.313 63.100 0.032 0.000 0.780 104 P CB 0.539 32.112 31.700 -0.211 0.000 0.901 105 F N 0.525 120.491 119.950 0.027 0.000 2.645 105 F HA 0.705 5.232 4.527 0.000 0.000 0.310 105 F C -1.127 174.699 175.800 0.044 0.000 1.102 105 F CA -1.333 56.652 58.000 -0.025 0.000 0.952 105 F CB 0.551 39.389 39.000 -0.270 0.000 1.326 105 F HN 0.467 nan 8.300 nan 0.000 0.456 106 c N -0.372 118.373 118.600 0.242 0.000 2.667 106 c HA 0.629 5.199 4.570 0.000 0.000 0.323 106 c C 1.424 175.634 174.090 0.201 0.000 1.214 106 c CA 0.253 56.686 56.329 0.174 0.000 1.721 106 c CB 1.107 43.734 42.510 0.195 0.000 2.275 106 c HN 1.067 nan 8.230 nan 0.000 0.491 107 T N 0.391 115.032 114.554 0.144 0.000 2.653 107 T HA -0.248 4.102 4.350 0.000 0.000 0.268 107 T C 1.490 176.206 174.700 0.027 0.000 1.035 107 T CA 2.530 64.671 62.100 0.068 0.000 1.154 107 T CB -0.421 68.457 68.868 0.016 0.000 0.862 107 T HN 0.909 nan 8.240 nan 0.000 0.441 108 E N 0.294 120.501 120.200 0.013 0.000 2.153 108 E HA -0.098 4.253 4.350 0.000 0.000 0.194 108 E C 2.377 178.884 176.600 -0.156 0.000 0.988 108 E CA 0.849 57.198 56.400 -0.085 0.000 0.811 108 E CB -0.029 29.588 29.700 -0.138 0.000 0.746 108 E HN 0.364 nan 8.360 nan 0.000 0.466 109 S N -0.058 115.621 115.700 -0.035 0.000 2.402 109 S HA -0.123 4.347 4.470 0.000 0.000 0.229 109 S C 1.740 176.291 174.600 -0.081 0.000 1.021 109 S CA 1.113 59.326 58.200 0.023 0.000 0.974 109 S CB 0.168 63.505 63.200 0.228 0.000 0.800 109 S HN 0.352 nan 8.310 nan 0.000 0.484 110 V N -1.328 118.511 119.914 -0.126 0.000 3.331 110 V HA 0.383 4.503 4.120 0.000 0.000 0.332 110 V C -0.246 175.779 176.094 -0.114 0.000 1.341 110 V CA -0.242 61.941 62.300 -0.194 0.000 1.218 110 V CB -0.510 31.068 31.823 -0.407 0.000 1.152 110 V HN -0.027 nan 8.190 nan 0.000 0.445 111 K N 1.815 122.166 120.400 -0.080 0.000 2.164 111 K HA 0.650 4.970 4.320 0.000 0.000 0.258 111 K C -2.759 173.811 176.600 -0.051 0.000 0.951 111 K CA -2.690 53.566 56.287 -0.051 0.000 0.844 111 K CB 1.352 33.833 32.500 -0.032 0.000 1.099 111 K HN 0.119 nan 8.250 nan 0.000 0.435 112 P HA 0.097 nan 4.420 nan 0.000 0.271 112 P C 0.538 177.822 177.300 -0.026 0.000 1.233 112 P CA 0.398 63.478 63.100 -0.034 0.000 0.789 112 P CB 0.483 32.166 31.700 -0.029 0.000 0.951 113 G N -0.256 108.533 108.800 -0.018 0.000 2.184 113 G HA2 -0.223 3.737 3.960 0.000 0.000 0.264 113 G HA3 -0.223 3.737 3.960 0.000 0.000 0.264 113 G C 0.229 175.121 174.900 -0.013 0.000 0.975 113 G CA 0.292 45.386 45.100 -0.011 0.000 0.642 113 G HN 0.631 nan 8.290 nan 0.000 0.536 114 T N 1.090 115.627 114.554 -0.029 0.000 2.794 114 T HA 0.475 4.825 4.350 0.000 0.000 0.296 114 T C 0.293 175.006 174.700 0.021 0.000 0.949 114 T CA 0.096 62.169 62.100 -0.046 0.000 1.101 114 T CB 1.632 70.406 68.868 -0.158 0.000 0.905 114 T HN 0.430 nan 8.240 nan 0.000 0.516 115 Q N 5.234 125.067 119.800 0.055 0.000 2.293 115 Q HA 0.258 4.598 4.340 0.000 0.000 0.263 115 Q C -2.325 173.763 176.000 0.146 0.000 1.002 115 Q CA -1.649 54.210 55.803 0.093 0.000 0.910 115 Q CB 0.577 29.367 28.738 0.087 0.000 1.185 115 Q HN 0.286 nan 8.270 nan 0.000 0.401 116 P HA 0.384 nan 4.420 nan 0.000 0.282 116 P C -0.929 176.431 177.300 0.100 0.000 1.259 116 P CA -0.415 62.767 63.100 0.136 0.000 0.826 116 P CB 1.223 32.977 31.700 0.090 0.000 1.064 117 I N 0.246 120.849 120.570 0.055 0.000 2.478 117 I HA 0.526 4.696 4.170 0.000 0.000 0.287 117 I C 0.457 176.563 176.117 -0.017 0.000 1.042 117 I CA -0.419 60.895 61.300 0.022 0.000 1.067 117 I CB 1.880 39.888 38.000 0.013 0.000 1.233 117 I HN 0.703 nan 8.210 nan 0.000 0.431 118 G N 6.169 114.946 108.800 -0.039 0.000 2.338 118 G HA2 -0.052 3.908 3.960 0.000 0.000 0.115 118 G HA3 -0.052 3.908 3.960 0.000 0.000 0.115 118 G C -0.659 174.247 174.900 0.011 0.000 1.053 118 G CA -0.730 44.380 45.100 0.015 0.000 0.733 118 G HN 0.465 nan 8.290 nan 0.000 0.482 119 I N 0.777 121.226 120.570 -0.202 0.000 2.466 119 I HA 0.330 4.501 4.170 0.000 0.000 0.289 119 I C -0.851 174.963 176.117 -0.504 0.000 1.026 119 I CA -0.966 60.100 61.300 -0.389 0.000 1.078 119 I CB 2.067 39.682 38.000 -0.641 0.000 1.249 119 I HN 0.085 nan 8.210 nan 0.000 0.429 120 D N 5.479 125.721 120.400 -0.264 0.000 2.336 120 D HA 0.077 4.717 4.640 0.000 0.000 0.249 120 D C 0.338 176.542 176.300 -0.160 0.000 1.213 120 D CA 0.086 53.993 54.000 -0.154 0.000 0.870 120 D CB 0.695 41.470 40.800 -0.041 0.000 1.076 120 D HN 0.340 nan 8.370 nan 0.000 0.483 121 Y N 1.929 122.255 120.300 0.043 0.000 2.571 121 Y HA -0.093 4.457 4.550 -0.000 0.000 0.294 121 Y C 2.549 178.476 175.900 0.046 0.000 1.141 121 Y CA 0.488 58.615 58.100 0.046 0.000 1.308 121 Y CB -0.161 38.321 38.460 0.037 0.000 1.002 121 Y HN 0.393 nan 8.280 nan 0.000 0.551 122 S N 0.115 115.912 115.700 0.161 0.000 2.387 122 S HA -0.130 4.340 4.470 0.000 0.000 0.226 122 S C 1.840 176.488 174.600 0.080 0.000 1.026 122 S CA 1.179 59.442 58.200 0.106 0.000 0.972 122 S CB -0.014 63.228 63.200 0.071 0.000 0.814 122 S HN 0.453 nan 8.310 nan 0.000 0.477 123 K N 0.322 120.759 120.400 0.061 0.000 2.361 123 K HA 0.188 4.508 4.320 0.000 0.000 0.196 123 K C -0.043 176.604 176.600 0.078 0.000 1.039 123 K CA 0.493 56.805 56.287 0.041 0.000 1.001 123 K CB 0.026 32.529 32.500 0.004 0.000 0.795 123 K HN 0.339 nan 8.250 nan 0.000 0.495 124 N N 0.950 119.729 118.700 0.133 0.000 2.696 124 N HA 0.076 4.816 4.740 0.000 0.000 0.308 124 N C -2.244 173.444 175.510 0.297 0.000 1.915 124 N CA -1.097 52.096 53.050 0.237 0.000 0.906 124 N CB 1.228 39.851 38.487 0.227 0.000 1.284 124 N HN -0.049 nan 8.380 nan 0.000 0.488 125 P HA -0.183 nan 4.420 nan 0.000 0.216 125 P C 0.591 178.001 177.300 0.183 0.000 1.150 125 P CA 1.427 64.644 63.100 0.195 0.000 0.837 125 P CB 0.177 31.951 31.700 0.122 0.000 0.786 126 D N -0.461 120.069 120.400 0.218 0.000 2.371 126 D HA -0.085 4.555 4.640 0.000 0.000 0.234 126 D C 1.468 177.883 176.300 0.191 0.000 1.049 126 D CA 0.400 54.522 54.000 0.203 0.000 0.907 126 D CB -0.986 39.968 40.800 0.257 0.000 0.891 126 D HN 0.257 nan 8.370 nan 0.000 0.531 127 L N -1.135 120.223 121.223 0.225 0.000 2.693 127 L HA 0.241 4.581 4.340 0.000 0.000 0.235 127 L C 0.966 177.933 176.870 0.162 0.000 1.127 127 L CA -0.557 54.397 54.840 0.190 0.000 0.914 127 L CB 0.141 42.320 42.059 0.201 0.000 1.193 127 L HN -0.181 nan 8.230 nan 0.000 0.502 128 R N 1.341 121.841 120.500 0.001 0.000 2.630 128 R HA 0.172 4.512 4.340 0.000 0.000 0.286 128 R C 0.839 177.019 176.300 -0.200 0.000 1.391 128 R CA 0.945 56.841 56.100 -0.340 0.000 1.027 128 R CB -0.547 29.526 30.300 -0.380 0.000 1.099 128 R HN 0.331 nan 8.270 nan 0.000 0.525 129 G N 2.389 111.085 108.800 -0.174 0.000 2.198 129 G HA2 -0.182 3.779 3.960 0.000 0.000 0.156 129 G HA3 -0.182 3.779 3.960 0.000 0.000 0.156 129 G C -0.086 174.797 174.900 -0.028 0.000 1.012 129 G CA -0.661 44.378 45.100 -0.102 0.000 0.692 129 G HN 0.397 nan 8.290 nan 0.000 0.492 130 L N 1.671 122.898 121.223 0.006 0.000 2.399 130 L HA 0.556 4.896 4.340 0.000 0.000 0.266 130 L C 0.608 177.500 176.870 0.036 0.000 1.114 130 L CA -0.887 53.963 54.840 0.017 0.000 0.804 130 L CB 0.646 42.712 42.059 0.012 0.000 1.146 130 L HN 0.354 nan 8.230 nan 0.000 0.451 131 D N -0.669 119.747 120.400 0.027 0.000 2.387 131 D HA 0.094 4.734 4.640 0.000 0.000 0.251 131 D C 0.978 177.315 176.300 0.063 0.000 1.141 131 D CA -0.399 53.625 54.000 0.040 0.000 0.987 131 D CB 0.937 41.746 40.800 0.016 0.000 1.116 131 D HN 0.532 nan 8.370 nan 0.000 0.491 132 S N -0.036 115.726 115.700 0.103 0.000 2.400 132 S HA -0.237 4.233 4.470 0.000 0.000 0.232 132 S C 1.789 176.443 174.600 0.090 0.000 1.025 132 S CA 0.692 59.023 58.200 0.218 0.000 0.993 132 S CB -0.553 62.825 63.200 0.297 0.000 0.808 132 S HN 0.438 nan 8.310 nan 0.000 0.478 133 L N 1.677 122.894 121.223 -0.010 0.000 2.093 133 L HA 0.030 4.370 4.340 0.000 0.000 0.208 133 L C 2.638 179.477 176.870 -0.052 0.000 1.085 133 L CA 1.702 56.499 54.840 -0.071 0.000 0.755 133 L CB -0.946 41.075 42.059 -0.063 0.000 0.904 133 L HN 0.356 nan 8.230 nan 0.000 0.435 134 Q N -0.958 118.827 119.800 -0.026 0.000 2.167 134 Q HA -0.117 4.223 4.340 0.000 0.000 0.202 134 Q C 2.231 178.203 176.000 -0.046 0.000 0.970 134 Q CA 1.510 57.298 55.803 -0.025 0.000 0.855 134 Q CB -0.030 28.701 28.738 -0.012 0.000 0.911 134 Q HN 0.551 nan 8.270 nan 0.000 0.438 135 I N 0.096 120.649 120.570 -0.029 0.000 2.353 135 I HA -0.227 3.943 4.170 0.000 0.000 0.248 135 I C 2.411 178.477 176.117 -0.086 0.000 1.119 135 I CA 0.746 62.005 61.300 -0.067 0.000 1.417 135 I CB -0.136 37.884 38.000 0.032 0.000 1.078 135 I HN 0.304 nan 8.210 nan 0.000 0.421 136 M N 0.831 120.333 119.600 -0.165 0.000 2.117 136 M HA -0.234 4.246 4.480 0.000 0.000 0.262 136 M C 2.081 178.235 176.300 -0.242 0.000 1.065 136 M CA 1.934 56.963 55.300 -0.451 0.000 1.114 136 M CB -0.059 32.050 32.600 -0.817 0.000 1.361 136 M HN 0.150 nan 8.290 nan 0.000 0.408 137 E N -0.092 120.060 120.200 -0.080 0.000 2.077 137 E HA -0.255 4.096 4.350 0.000 0.000 0.193 137 E C 1.963 178.549 176.600 -0.024 0.000 0.989 137 E CA 1.357 57.739 56.400 -0.031 0.000 0.800 137 E CB -0.138 29.600 29.700 0.063 0.000 0.746 137 E HN 0.469 nan 8.360 nan 0.000 0.452 138 K N 0.932 121.288 120.400 -0.073 0.000 2.057 138 K HA -0.130 4.190 4.320 0.000 0.000 0.207 138 K C 1.984 178.517 176.600 -0.112 0.000 1.049 138 K CA 1.101 57.334 56.287 -0.090 0.000 0.931 138 K CB 0.004 32.364 32.500 -0.233 0.000 0.714 138 K HN 0.059 nan 8.250 nan 0.000 0.440 139 I N 0.559 120.982 120.570 -0.245 0.000 2.286 139 I HA -0.221 3.949 4.170 0.000 0.000 0.245 139 I C 2.089 178.229 176.117 0.038 0.000 1.104 139 I CA 0.916 62.169 61.300 -0.077 0.000 1.397 139 I CB -0.118 37.804 38.000 -0.130 0.000 1.072 139 I HN 0.168 nan 8.210 nan 0.000 0.417 140 I N 0.436 120.949 120.570 -0.096 0.000 2.315 140 I HA -0.260 3.910 4.170 0.000 0.000 0.248 140 I C 2.626 178.752 176.117 0.015 0.000 1.117 140 I CA 1.199 62.419 61.300 -0.133 0.000 1.404 140 I CB -0.372 37.406 38.000 -0.370 0.000 1.071 140 I HN 0.173 nan 8.210 nan 0.000 0.419 141 K N 1.031 121.515 120.400 0.141 0.000 2.057 141 K HA -0.208 4.112 4.320 0.000 0.000 0.206 141 K C 2.157 178.906 176.600 0.249 0.000 1.050 141 K CA 1.206 57.674 56.287 0.302 0.000 0.935 141 K CB -0.008 32.727 32.500 0.392 0.000 0.715 141 K HN -0.020 nan 8.250 nan 0.000 0.439 142 K N 1.136 121.698 120.400 0.271 0.000 2.057 142 K HA -0.039 4.281 4.320 0.000 0.000 0.207 142 K C 1.777 178.500 176.600 0.205 0.000 1.049 142 K CA 1.619 58.081 56.287 0.292 0.000 0.931 142 K CB -0.565 32.234 32.500 0.499 0.000 0.714 142 K HN 0.119 nan 8.250 nan 0.000 0.440 143 A N 0.110 123.033 122.820 0.172 0.000 1.917 143 A HA -0.096 4.224 4.320 0.000 0.000 0.219 143 A C 2.429 180.037 177.584 0.041 0.000 1.182 143 A CA 2.156 54.243 52.037 0.084 0.000 0.633 143 A CB -1.451 17.569 19.000 0.034 0.000 0.819 143 A HN 0.483 nan 8.150 nan 0.000 0.448 144 G N -0.181 108.643 108.800 0.040 0.000 2.446 144 G HA2 -0.277 3.683 3.960 0.000 0.000 0.217 144 G HA3 -0.277 3.683 3.960 0.000 0.000 0.217 144 G C 1.141 176.267 174.900 0.377 0.000 1.168 144 G CA 1.232 46.384 45.100 0.087 0.000 0.771 144 G HN 0.466 nan 8.290 nan 0.000 0.551 145 D N 0.615 121.191 120.400 0.293 0.000 2.158 145 D HA -0.085 4.555 4.640 0.000 0.000 0.197 145 D C 2.357 178.750 176.300 0.156 0.000 0.995 145 D CA 0.669 54.806 54.000 0.228 0.000 0.846 145 D CB -0.249 40.652 40.800 0.168 0.000 0.941 145 D HN 0.333 nan 8.370 nan 0.000 0.456 146 L N -0.734 120.559 121.223 0.117 0.000 2.591 146 L HA 0.215 4.555 4.340 0.000 0.000 0.228 146 L C 1.301 178.197 176.870 0.043 0.000 1.133 146 L CA 0.253 55.129 54.840 0.061 0.000 0.880 146 L CB -0.163 41.916 42.059 0.032 0.000 1.033 146 L HN 0.080 nan 8.230 nan 0.000 0.450 147 G N 1.225 110.076 108.800 0.085 0.000 2.160 147 G HA2 -0.273 3.687 3.960 0.000 0.000 0.244 147 G HA3 -0.273 3.687 3.960 0.000 0.000 0.244 147 G C 0.014 174.809 174.900 -0.176 0.000 1.022 147 G CA -0.206 44.899 45.100 0.008 0.000 0.741 147 G HN 0.321 nan 8.290 nan 0.000 0.508 148 I N 0.681 121.155 120.570 -0.160 0.000 2.339 148 I HA 0.476 4.646 4.170 0.000 0.000 0.290 148 I C 0.390 176.361 176.117 -0.243 0.000 0.994 148 I CA -1.095 60.104 61.300 -0.169 0.000 1.191 148 I CB 0.695 38.666 38.000 -0.050 0.000 1.343 148 I HN -0.044 nan 8.210 nan 0.000 0.458 149 F N 5.581 125.473 119.950 -0.097 0.000 2.450 149 F HA 0.322 4.849 4.527 0.000 0.000 0.339 149 F C 0.423 176.125 175.800 -0.163 0.000 1.146 149 F CA -0.286 57.601 58.000 -0.187 0.000 1.267 149 F CB 0.758 39.677 39.000 -0.135 0.000 1.178 149 F HN 0.016 nan 8.300 nan 0.000 0.585 150 V N 4.012 123.894 119.914 -0.053 0.000 2.531 150 V HA 0.350 4.471 4.120 0.000 0.000 0.301 150 V C -0.934 174.971 176.094 -0.315 0.000 1.034 150 V CA -0.819 61.386 62.300 -0.159 0.000 0.865 150 V CB 1.809 33.501 31.823 -0.218 0.000 0.995 150 V HN 0.515 nan 8.190 nan 0.000 0.424 151 L N 6.366 127.367 121.223 -0.369 0.000 2.265 151 L HA 0.574 4.914 4.340 0.000 0.000 0.289 151 L C -0.552 176.071 176.870 -0.411 0.000 1.033 151 L CA 0.153 54.653 54.840 -0.567 0.000 0.814 151 L CB 0.973 42.483 42.059 -0.914 0.000 1.203 151 L HN 0.543 nan 8.230 nan 0.000 0.423 152 L N 4.561 125.582 121.223 -0.338 0.000 2.305 152 L HA 0.369 4.709 4.340 0.000 0.000 0.281 152 L C -0.594 176.402 176.870 0.211 0.000 1.085 152 L CA -0.345 54.453 54.840 -0.071 0.000 0.813 152 L CB 1.111 43.127 42.059 -0.073 0.000 1.157 152 L HN 0.642 nan 8.230 nan 0.000 0.436 153 D N 2.279 122.817 120.400 0.229 0.000 2.481 153 D HA 0.077 4.717 4.640 0.000 0.000 0.246 153 D C -0.879 175.347 176.300 -0.124 0.000 1.109 153 D CA -0.494 53.632 54.000 0.210 0.000 0.845 153 D CB 0.860 41.761 40.800 0.167 0.000 1.160 153 D HN 0.198 nan 8.370 nan 0.000 0.534 154 Y N 3.818 123.879 120.300 -0.399 0.000 2.644 154 Y HA 0.143 4.693 4.550 0.000 0.000 0.354 154 Y C 0.729 176.380 175.900 -0.414 0.000 1.166 154 Y CA 0.079 57.481 58.100 -1.165 0.000 1.591 154 Y CB -0.067 37.963 38.460 -0.717 0.000 1.346 154 Y HN 0.647 nan 8.280 nan 0.000 0.497 155 H N 3.456 122.377 119.070 -0.248 0.000 2.415 155 H HA 0.288 4.844 4.556 0.000 0.000 0.297 155 H C 0.179 175.483 175.328 -0.040 0.000 1.048 155 H CA 1.186 57.203 56.048 -0.053 0.000 1.365 155 H CB 0.518 30.281 29.762 0.001 0.000 1.421 155 H HN 0.493 nan 8.280 nan 0.000 0.533 156 R N -0.961 119.565 120.500 0.043 0.000 2.626 156 R HA 0.260 4.600 4.340 0.000 0.000 0.274 156 R C 0.078 176.351 176.300 -0.044 0.000 1.031 156 R CA -0.413 55.656 56.100 -0.052 0.000 0.898 156 R CB 1.551 31.845 30.300 -0.011 0.000 1.222 156 R HN 0.049 nan 8.270 nan 0.000 0.455 157 I N 0.517 120.983 120.570 -0.173 0.000 2.235 157 I HA -0.005 4.165 4.170 0.000 0.000 0.241 157 I C 1.536 177.518 176.117 -0.225 0.000 1.085 157 I CA 1.269 62.414 61.300 -0.258 0.000 1.378 157 I CB -0.063 37.709 38.000 -0.380 0.000 1.076 157 I HN 0.703 nan 8.210 nan 0.000 0.415 158 G N -1.062 107.625 108.800 -0.189 0.000 2.525 158 G HA2 0.180 4.140 3.960 0.000 0.000 0.287 158 G HA3 0.180 4.140 3.960 0.000 0.000 0.287 158 G C -0.147 174.750 174.900 -0.004 0.000 1.350 158 G CA -0.339 44.709 45.100 -0.087 0.000 1.039 158 G HN 0.347 nan 8.290 nan 0.000 0.513 159 c N 0.014 118.657 118.600 0.073 0.000 2.647 159 c HA 0.363 4.933 4.570 0.000 0.000 0.296 159 c C 2.021 176.166 174.090 0.092 0.000 1.403 159 c CA 0.156 56.556 56.329 0.118 0.000 1.781 159 c CB -1.384 41.263 42.510 0.229 0.000 2.464 159 c HN 0.876 nan 8.230 nan 0.000 0.559 160 T N -2.115 112.490 114.554 0.085 0.000 2.987 160 T HA 0.216 4.566 4.350 0.000 0.000 0.248 160 T C 0.214 175.036 174.700 0.203 0.000 0.997 160 T CA 0.480 62.666 62.100 0.143 0.000 1.013 160 T CB 0.123 69.103 68.868 0.186 0.000 1.077 160 T HN 0.705 nan 8.240 nan 0.000 0.483 161 H N -0.980 118.119 119.070 0.049 0.000 2.960 161 H HA 0.655 5.211 4.556 0.000 0.000 0.323 161 H C -1.427 173.920 175.328 0.031 0.000 1.326 161 H CA -1.392 54.686 56.048 0.051 0.000 1.124 161 H CB 0.625 30.413 29.762 0.043 0.000 1.853 161 H HN 0.080 nan 8.280 nan 0.000 0.536 162 I N 2.389 122.973 120.570 0.024 0.000 2.322 162 I HA 0.119 4.289 4.170 0.000 0.000 0.292 162 I C -0.308 175.768 176.117 -0.067 0.000 1.060 162 I CA -0.249 61.009 61.300 -0.069 0.000 1.309 162 I CB 0.644 38.656 38.000 0.019 0.000 1.415 162 I HN 0.544 nan 8.210 nan 0.000 0.492 163 E N 9.168 129.199 120.200 -0.281 0.000 2.398 163 E HA 0.056 4.406 4.350 0.000 0.000 0.263 163 E C -1.519 174.852 176.600 -0.382 0.000 1.046 163 E CA -1.131 55.099 56.400 -0.283 0.000 0.908 163 E CB 0.319 29.817 29.700 -0.336 0.000 0.963 163 E HN 0.375 nan 8.360 nan 0.000 0.431 164 P HA -0.028 nan 4.420 nan 0.000 0.227 164 P C -0.170 176.744 177.300 -0.643 0.000 1.161 164 P CA 0.912 63.396 63.100 -1.027 0.000 0.788 164 P CB 0.622 31.679 31.700 -1.071 0.000 0.822 165 L N -1.866 119.000 121.223 -0.596 0.000 2.256 165 L HA 0.405 4.745 4.340 0.000 0.000 0.261 165 L C 0.795 177.317 176.870 -0.580 0.000 1.022 165 L CA -1.240 53.212 54.840 -0.647 0.000 0.828 165 L CB 1.116 42.497 42.059 -1.130 0.000 1.374 165 L HN -0.088 nan 8.230 nan 0.000 0.436 166 W N 0.276 121.285 121.300 -0.486 0.000 3.447 166 W HA 0.323 4.983 4.660 0.000 0.000 0.348 166 W C -0.568 175.664 176.519 -0.479 0.000 1.220 166 W CA -0.707 56.186 57.345 -0.753 0.000 1.809 166 W CB -0.809 28.154 29.460 -0.828 0.000 1.040 166 W HN 0.335 nan 8.180 nan 0.000 0.735 167 Y N -1.150 118.824 120.300 -0.544 0.000 2.604 167 Y HA 0.726 5.276 4.550 0.000 0.000 0.331 167 Y C -0.357 175.439 175.900 -0.174 0.000 1.158 167 Y CA -1.465 56.507 58.100 -0.213 0.000 1.056 167 Y CB 0.540 38.830 38.460 -0.282 0.000 1.330 167 Y HN -0.014 nan 8.280 nan 0.000 0.457 168 T N -2.244 112.356 114.554 0.077 0.000 2.910 168 T HA 0.334 4.684 4.350 0.000 0.000 0.287 168 T C 0.761 175.529 174.700 0.114 0.000 1.050 168 T CA -0.093 61.998 62.100 -0.014 0.000 1.011 168 T CB 1.755 70.636 68.868 0.023 0.000 1.195 168 T HN 0.978 nan 8.240 nan 0.000 0.540 169 E N 0.599 120.832 120.200 0.056 0.000 2.086 169 E HA -0.257 4.093 4.350 0.000 0.000 0.200 169 E C 1.021 177.683 176.600 0.103 0.000 1.012 169 E CA 2.114 58.557 56.400 0.071 0.000 0.812 169 E CB -0.492 29.230 29.700 0.037 0.000 0.743 169 E HN 0.611 nan 8.360 nan 0.000 0.453 170 D N -0.917 119.558 120.400 0.124 0.000 2.317 170 D HA 0.052 4.692 4.640 0.000 0.000 0.211 170 D C -0.600 175.855 176.300 0.258 0.000 0.966 170 D CA 0.622 54.717 54.000 0.158 0.000 0.876 170 D CB 0.131 41.020 40.800 0.148 0.000 0.927 170 D HN 0.192 nan 8.370 nan 0.000 0.519 171 F N 1.122 121.125 119.950 0.089 0.000 2.612 171 F HA 0.229 4.756 4.527 0.000 0.000 0.332 171 F C -0.115 175.785 175.800 0.166 0.000 1.167 171 F CA -1.064 57.012 58.000 0.127 0.000 0.970 171 F CB 0.996 40.077 39.000 0.135 0.000 1.234 171 F HN -0.289 nan 8.300 nan 0.000 0.453 172 S N 2.778 118.401 115.700 -0.128 0.000 2.585 172 S HA 0.108 4.578 4.470 0.000 0.000 0.273 172 S C 1.109 175.683 174.600 -0.045 0.000 1.339 172 S CA -0.016 58.130 58.200 -0.089 0.000 1.028 172 S CB 1.316 64.450 63.200 -0.109 0.000 0.906 172 S HN 0.898 nan 8.310 nan 0.000 0.528 173 E N 0.240 120.466 120.200 0.042 0.000 2.463 173 E HA -0.203 4.147 4.350 0.000 0.000 0.201 173 E C 1.468 178.211 176.600 0.239 0.000 1.045 173 E CA 1.230 57.801 56.400 0.285 0.000 0.872 173 E CB -0.021 29.860 29.700 0.301 0.000 0.797 173 E HN 0.806 nan 8.360 nan 0.000 0.538 174 E N -0.130 120.109 120.200 0.065 0.000 2.276 174 E HA -0.093 4.257 4.350 0.000 0.000 0.193 174 E C 0.876 177.478 176.600 0.003 0.000 0.983 174 E CA 0.550 56.982 56.400 0.054 0.000 0.861 174 E CB 0.239 29.942 29.700 0.005 0.000 0.817 174 E HN 0.343 nan 8.360 nan 0.000 0.485 175 D N 0.201 120.482 120.400 -0.199 0.000 2.183 175 D HA -0.111 4.529 4.640 0.000 0.000 0.203 175 D C 1.571 177.770 176.300 -0.169 0.000 0.969 175 D CA 0.450 54.200 54.000 -0.416 0.000 0.842 175 D CB -0.298 39.801 40.800 -1.168 0.000 0.957 175 D HN 0.134 nan 8.370 nan 0.000 0.484 176 F N 1.425 121.293 119.950 -0.138 0.000 2.069 176 F HA -0.150 4.377 4.527 0.000 0.000 0.298 176 F C 2.213 178.297 175.800 0.473 0.000 1.113 176 F CA 1.215 59.475 58.000 0.432 0.000 1.214 176 F CB -0.308 38.989 39.000 0.495 0.000 0.978 176 F HN -0.143 nan 8.300 nan 0.000 0.474 177 I N 0.162 121.022 120.570 0.484 0.000 2.142 177 I HA -0.364 3.806 4.170 0.000 0.000 0.240 177 I C 1.958 178.244 176.117 0.281 0.000 1.078 177 I CA 1.452 62.983 61.300 0.384 0.000 1.343 177 I CB -0.719 37.448 38.000 0.279 0.000 1.046 177 I HN 0.130 nan 8.210 nan 0.000 0.405 178 N N 0.331 119.144 118.700 0.188 0.000 2.258 178 N HA -0.160 4.580 4.740 0.000 0.000 0.187 178 N C 1.770 177.375 175.510 0.158 0.000 1.012 178 N CA 1.620 54.753 53.050 0.138 0.000 0.870 178 N CB -0.727 37.810 38.487 0.084 0.000 0.977 178 N HN 0.353 nan 8.380 nan 0.000 0.434 179 T N -0.507 114.168 114.554 0.202 0.000 2.698 179 T HA -0.079 4.271 4.350 0.000 0.000 0.260 179 T C 1.591 176.361 174.700 0.117 0.000 1.044 179 T CA 0.819 63.008 62.100 0.148 0.000 1.149 179 T CB -0.391 68.618 68.868 0.234 0.000 0.864 179 T HN 0.357 nan 8.240 nan 0.000 0.419 180 W N 1.134 122.502 121.300 0.112 0.000 2.335 180 W HA -0.080 4.580 4.660 0.000 0.000 0.311 180 W C 2.180 178.758 176.519 0.098 0.000 1.213 180 W CA 0.406 57.827 57.345 0.127 0.000 1.274 180 W CB -0.341 29.230 29.460 0.185 0.000 1.148 180 W HN 0.198 nan 8.180 nan 0.000 0.498 181 I N 0.296 121.079 120.570 0.354 0.000 2.194 181 I HA -0.359 3.811 4.170 0.000 0.000 0.246 181 I C 2.064 178.260 176.117 0.130 0.000 1.093 181 I CA 1.651 63.063 61.300 0.187 0.000 1.355 181 I CB -0.447 37.629 38.000 0.128 0.000 1.046 181 I HN 0.092 nan 8.210 nan 0.000 0.413 182 E N -0.235 120.034 120.200 0.115 0.000 2.106 182 E HA -0.165 4.185 4.350 0.000 0.000 0.192 182 E C 2.286 178.923 176.600 0.062 0.000 0.984 182 E CA 1.073 57.504 56.400 0.053 0.000 0.806 182 E CB 0.009 29.723 29.700 0.023 0.000 0.750 182 E HN 0.297 nan 8.360 nan 0.000 0.458 183 V N 1.286 121.280 119.914 0.134 0.000 2.307 183 V HA -0.262 3.858 4.120 0.000 0.000 0.245 183 V C 2.276 178.620 176.094 0.416 0.000 1.045 183 V CA 1.912 64.360 62.300 0.247 0.000 1.024 183 V CB -0.556 31.324 31.823 0.096 0.000 0.651 183 V HN 0.325 nan 8.190 nan 0.000 0.449 184 A N -0.572 122.444 122.820 0.328 0.000 1.898 184 A HA -0.216 4.104 4.320 0.000 0.000 0.216 184 A C 2.268 179.785 177.584 -0.112 0.000 1.181 184 A CA 1.857 53.852 52.037 -0.070 0.000 0.620 184 A CB -0.419 18.380 19.000 -0.335 0.000 0.819 184 A HN 0.519 nan 8.150 nan 0.000 0.442 185 K N -0.725 119.651 120.400 -0.039 0.000 2.009 185 K HA -0.196 4.124 4.320 0.000 0.000 0.210 185 K C 2.440 179.020 176.600 -0.034 0.000 1.049 185 K CA 1.813 58.072 56.287 -0.047 0.000 0.929 185 K CB -0.205 32.275 32.500 -0.032 0.000 0.714 185 K HN 0.492 nan 8.250 nan 0.000 0.440 186 R N 0.085 120.549 120.500 -0.060 0.000 2.062 186 R HA -0.110 4.230 4.340 0.000 0.000 0.231 186 R C 1.819 178.031 176.300 -0.147 0.000 1.136 186 R CA 1.671 57.655 56.100 -0.192 0.000 0.948 186 R CB -0.157 29.896 30.300 -0.412 0.000 0.845 186 R HN 0.105 nan 8.270 nan 0.000 0.430 187 F N -0.093 120.024 119.950 0.278 0.000 2.789 187 F HA 0.257 4.784 4.527 -0.000 0.000 0.300 187 F C 2.117 178.307 175.800 0.650 0.000 1.132 187 F CA 0.616 58.895 58.000 0.464 0.000 1.404 187 F CB -0.123 39.036 39.000 0.264 0.000 1.114 187 F HN 0.208 nan 8.300 nan 0.000 0.584 188 G N 0.058 109.156 108.800 0.497 0.000 2.470 188 G HA2 -0.219 3.741 3.960 0.000 0.000 0.220 188 G HA3 -0.219 3.741 3.960 0.000 0.000 0.220 188 G C 1.728 176.931 174.900 0.506 0.000 1.121 188 G CA 0.429 45.744 45.100 0.359 0.000 0.766 188 G HN 0.256 nan 8.290 nan 0.000 0.553 189 K N -0.519 120.083 120.400 0.336 0.000 2.486 189 K HA 0.061 4.381 4.320 0.000 0.000 0.194 189 K C -0.438 176.214 176.600 0.085 0.000 1.033 189 K CA 0.016 56.384 56.287 0.136 0.000 1.004 189 K CB 0.087 32.541 32.500 -0.076 0.000 0.798 189 K HN 0.423 nan 8.250 nan 0.000 0.495 190 Y N 1.152 121.641 120.300 0.315 0.000 2.353 190 Y HA -0.005 4.545 4.550 -0.000 0.000 0.340 190 Y C 1.249 177.335 175.900 0.310 0.000 0.972 190 Y CA -1.296 56.964 58.100 0.267 0.000 1.157 190 Y CB 0.489 39.075 38.460 0.210 0.000 1.157 190 Y HN 0.162 nan 8.280 nan 0.000 0.495 191 W N 4.742 126.267 121.300 0.374 0.000 2.304 191 W HA -0.283 4.377 4.660 -0.000 0.000 0.315 191 W C 0.889 177.707 176.519 0.498 0.000 1.233 191 W CA 2.066 59.644 57.345 0.388 0.000 1.261 191 W CB -0.518 29.094 29.460 0.254 0.000 1.150 191 W HN 0.663 nan 8.180 nan 0.000 0.494 192 N N 1.594 119.735 118.700 -0.931 0.000 2.571 192 N HA -0.075 4.665 4.740 0.000 0.000 0.189 192 N C 0.157 175.522 175.510 -0.242 0.000 1.154 192 N CA 0.484 52.971 53.050 -0.938 0.000 0.907 192 N CB -0.915 36.741 38.487 -1.385 0.000 0.977 192 N HN 0.043 nan 8.380 nan 0.000 0.449 193 V N 2.963 122.829 119.914 -0.079 0.000 2.427 193 V HA 0.076 4.196 4.120 0.000 0.000 0.268 193 V C 1.801 177.638 176.094 -0.428 0.000 1.046 193 V CA -0.537 61.621 62.300 -0.236 0.000 0.970 193 V CB 0.565 32.308 31.823 -0.133 0.000 1.001 193 V HN 0.300 nan 8.190 nan 0.000 0.476 194 I N 2.644 122.789 120.570 -0.708 0.000 3.059 194 I HA 0.533 4.703 4.170 0.000 0.000 0.270 194 I C 0.879 176.503 176.117 -0.821 0.000 1.238 194 I CA 0.986 61.640 61.300 -1.076 0.000 1.478 194 I CB 0.007 37.415 38.000 -0.987 0.000 1.097 194 I HN 0.670 nan 8.210 nan 0.000 0.455 195 G N 0.810 108.972 108.800 -1.063 0.000 2.345 195 G HA2 0.524 4.484 3.960 0.000 0.000 0.285 195 G HA3 0.524 4.484 3.960 0.000 0.000 0.285 195 G C -1.911 172.448 174.900 -0.902 0.000 1.297 195 G CA -0.302 44.195 45.100 -1.005 0.000 0.875 195 G HN 0.460 nan 8.290 nan 0.000 0.506 196 A N -0.092 122.470 122.820 -0.431 0.000 2.318 196 A HA 0.674 4.994 4.320 0.000 0.000 0.317 196 A C -1.017 176.553 177.584 -0.024 0.000 1.159 196 A CA -0.302 51.559 52.037 -0.294 0.000 0.799 196 A CB 1.568 20.125 19.000 -0.739 0.000 1.194 196 A HN 0.586 nan 8.150 nan 0.000 0.479 197 D N 3.391 123.884 120.400 0.156 0.000 2.396 197 D HA 0.285 4.925 4.640 0.000 0.000 0.225 197 D C 1.202 177.800 176.300 0.497 0.000 1.121 197 D CA -0.260 53.907 54.000 0.277 0.000 0.853 197 D CB 0.612 41.510 40.800 0.165 0.000 1.043 197 D HN 0.480 nan 8.370 nan 0.000 0.500 198 L N 2.726 124.235 121.223 0.476 0.000 1.978 198 L HA -0.161 4.179 4.340 0.000 0.000 0.218 198 L C 1.463 178.901 176.870 0.947 0.000 1.075 198 L CA 1.343 56.584 54.840 0.668 0.000 0.767 198 L CB -0.328 42.098 42.059 0.612 0.000 0.890 198 L HN 0.370 nan 8.230 nan 0.000 0.434 199 K N 0.012 120.780 120.400 0.614 0.000 2.561 199 K HA 0.113 4.433 4.320 0.000 0.000 0.254 199 K C -1.518 175.097 176.600 0.025 0.000 0.942 199 K CA -0.468 56.019 56.287 0.333 0.000 0.818 199 K CB 1.550 34.145 32.500 0.158 0.000 1.306 199 K HN -0.006 nan 8.250 nan 0.000 0.435 200 N N 3.316 122.004 118.700 -0.021 0.000 2.497 200 N HA -0.014 4.726 4.740 0.000 0.000 0.271 200 N C -0.969 174.400 175.510 -0.234 0.000 1.142 200 N CA 0.631 53.607 53.050 -0.123 0.000 0.965 200 N CB 0.452 38.726 38.487 -0.354 0.000 1.077 200 N HN 0.679 nan 8.380 nan 0.000 0.462 201 E N 0.570 120.623 120.200 -0.245 0.000 2.452 201 E HA -0.168 4.182 4.350 0.000 0.000 0.155 201 E C -2.354 174.139 176.600 -0.179 0.000 1.746 201 E CA -0.149 56.135 56.400 -0.192 0.000 0.636 201 E CB -0.619 29.081 29.700 0.000 0.000 1.069 201 E HN 0.543 nan 8.360 nan 0.000 0.335 202 P HA -0.031 nan 4.420 nan 0.000 0.267 202 P C -0.367 176.790 177.300 -0.239 0.000 1.209 202 P CA 0.781 63.622 63.100 -0.430 0.000 0.763 202 P CB 0.514 31.782 31.700 -0.721 0.000 0.816 203 H N -0.075 118.735 119.070 -0.435 0.000 2.984 203 H HA 0.566 5.122 4.556 0.000 0.000 0.277 203 H C -1.306 173.756 175.328 -0.445 0.000 1.502 203 H CA -0.934 54.791 56.048 -0.538 0.000 1.195 203 H CB 0.567 29.636 29.762 -1.155 0.000 1.866 203 H HN 0.100 nan 8.280 nan 0.000 0.594 204 S N -0.067 115.449 115.700 -0.307 0.000 2.532 204 S HA 0.381 4.851 4.470 0.000 0.000 0.301 204 S C 0.857 175.415 174.600 -0.070 0.000 1.083 204 S CA -0.187 57.935 58.200 -0.131 0.000 1.025 204 S CB 1.713 65.045 63.200 0.220 0.000 1.056 204 S HN 0.555 nan 8.310 nan 0.000 0.494 205 V N -0.544 119.315 119.914 -0.092 0.000 3.528 205 V HA 0.351 4.471 4.120 0.000 0.000 0.294 205 V C 0.373 176.466 176.094 -0.003 0.000 1.404 205 V CA -0.013 62.265 62.300 -0.036 0.000 1.065 205 V CB -0.529 31.241 31.823 -0.089 0.000 0.904 205 V HN 0.849 nan 8.190 nan 0.000 0.435 206 T N -1.910 112.639 114.554 -0.008 0.000 2.912 206 T HA 0.619 4.969 4.350 0.000 0.000 0.299 206 T C -0.156 174.510 174.700 -0.056 0.000 1.052 206 T CA -0.181 61.900 62.100 -0.032 0.000 0.996 206 T CB 1.831 70.656 68.868 -0.072 0.000 1.070 206 T HN 0.223 nan 8.240 nan 0.000 0.465 207 S N 3.303 118.959 115.700 -0.073 0.000 2.587 207 S HA 0.467 4.937 4.470 0.000 0.000 0.260 207 S C -2.169 172.222 174.600 -0.348 0.000 1.353 207 S CA -0.806 57.291 58.200 -0.172 0.000 0.995 207 S CB -0.273 62.862 63.200 -0.108 0.000 0.912 207 S HN 0.834 nan 8.310 nan 0.000 0.568 208 P HA 0.407 nan 4.420 nan 0.000 0.285 208 P C -2.161 174.991 177.300 -0.246 0.000 1.280 208 P CA -1.738 61.029 63.100 -0.556 0.000 0.862 208 P CB 0.156 31.305 31.700 -0.918 0.000 1.153 209 P HA -0.058 nan 4.420 nan 0.000 0.218 209 P C 1.540 178.787 177.300 -0.089 0.000 1.149 209 P CA 1.226 64.325 63.100 -0.002 0.000 0.817 209 P CB -0.569 31.189 31.700 0.098 0.000 0.785 210 A N 0.301 123.054 122.820 -0.113 0.000 2.104 210 A HA -0.224 4.096 4.320 0.000 0.000 0.223 210 A C 2.229 179.731 177.584 -0.135 0.000 1.164 210 A CA 2.125 54.103 52.037 -0.098 0.000 0.659 210 A CB -1.325 17.618 19.000 -0.095 0.000 0.808 210 A HN 0.288 nan 8.150 nan 0.000 0.465 211 A N -2.318 120.332 122.820 -0.282 0.000 2.132 211 A HA 0.247 4.567 4.320 0.000 0.000 0.213 211 A C 1.738 179.195 177.584 -0.211 0.000 1.154 211 A CA 0.726 52.589 52.037 -0.291 0.000 0.753 211 A CB -0.435 18.320 19.000 -0.408 0.000 0.826 211 A HN 0.533 nan 8.150 nan 0.000 0.469 212 Y N 0.574 120.855 120.300 -0.031 0.000 2.516 212 Y HA 0.000 4.550 4.550 0.000 0.000 0.291 212 Y C 1.776 177.679 175.900 0.006 0.000 1.131 212 Y CA 1.472 59.576 58.100 0.006 0.000 1.281 212 Y CB -0.102 38.362 38.460 0.008 0.000 1.013 212 Y HN 0.317 nan 8.280 nan 0.000 0.554 213 T N -2.762 111.859 114.554 0.111 0.000 3.087 213 T HA 0.006 4.356 4.350 0.000 0.000 0.283 213 T C 0.972 175.682 174.700 0.018 0.000 0.956 213 T CA 0.458 62.598 62.100 0.067 0.000 0.894 213 T CB 0.019 68.925 68.868 0.062 0.000 1.160 213 T HN 0.297 nan 8.240 nan 0.000 0.532 214 D N 2.189 122.581 120.400 -0.014 0.000 2.350 214 D HA 0.134 4.774 4.640 0.000 0.000 0.216 214 D C 1.842 178.115 176.300 -0.046 0.000 0.968 214 D CA 0.944 54.922 54.000 -0.036 0.000 0.894 214 D CB -0.844 39.922 40.800 -0.057 0.000 0.909 214 D HN 0.420 nan 8.370 nan 0.000 0.520 215 G N -0.326 108.448 108.800 -0.044 0.000 2.166 215 G HA2 -0.315 3.645 3.960 0.000 0.000 0.260 215 G HA3 -0.315 3.645 3.960 0.000 0.000 0.260 215 G C 0.907 175.729 174.900 -0.130 0.000 0.986 215 G CA 1.155 46.217 45.100 -0.064 0.000 0.683 215 G HN 0.811 nan 8.290 nan 0.000 0.527 216 T N -3.057 111.408 114.554 -0.148 0.000 3.091 216 T HA 0.595 4.945 4.350 0.000 0.000 0.277 216 T C 0.850 175.399 174.700 -0.252 0.000 0.996 216 T CA 0.881 62.858 62.100 -0.205 0.000 0.897 216 T CB 1.383 70.157 68.868 -0.157 0.000 1.109 216 T HN 1.522 nan 8.240 nan 0.000 0.534 217 G N 0.374 109.049 108.800 -0.208 0.000 2.612 217 G HA2 0.696 4.656 3.960 0.000 0.000 0.298 217 G HA3 0.696 4.656 3.960 0.000 0.000 0.298 217 G C -0.784 174.035 174.900 -0.135 0.000 1.336 217 G CA -0.595 44.380 45.100 -0.207 0.000 0.953 217 G HN 0.495 nan 8.290 nan 0.000 0.482 218 A N 0.552 123.300 122.820 -0.120 0.000 2.302 218 A HA 0.881 5.201 4.320 0.000 0.000 0.285 218 A C 0.716 178.403 177.584 0.173 0.000 1.105 218 A CA 0.233 52.301 52.037 0.051 0.000 0.816 218 A CB 0.635 19.675 19.000 0.066 0.000 1.067 218 A HN 1.508 nan 8.150 nan 0.000 0.489 219 T N -1.948 112.767 114.554 0.267 0.000 2.864 219 T HA 0.662 5.012 4.350 0.000 0.000 0.289 219 T C -1.085 173.832 174.700 0.361 0.000 1.082 219 T CA -0.557 61.735 62.100 0.320 0.000 1.009 219 T CB 1.561 70.585 68.868 0.260 0.000 1.234 219 T HN 0.858 nan 8.240 nan 0.000 0.526 220 W N 0.743 122.120 121.300 0.128 0.000 2.631 220 W HA 0.488 5.148 4.660 0.000 0.000 0.321 220 W C 0.562 176.947 176.519 -0.224 0.000 1.004 220 W CA -0.278 57.092 57.345 0.042 0.000 1.291 220 W CB 0.796 30.325 29.460 0.115 0.000 1.300 220 W HN 1.509 nan 8.180 nan 0.000 0.422 221 G N 4.606 113.311 108.800 -0.157 0.000 2.131 221 G HA2 -0.276 3.684 3.960 0.000 0.000 0.223 221 G HA3 -0.276 3.684 3.960 0.000 0.000 0.223 221 G C 0.614 175.266 174.900 -0.412 0.000 0.990 221 G CA 0.273 44.943 45.100 -0.717 0.000 0.671 221 G HN 0.399 nan 8.290 nan 0.000 0.521 222 M N 0.180 119.694 119.600 -0.144 0.000 2.541 222 M HA 0.239 4.719 4.480 0.000 0.000 0.252 222 M C 2.073 178.364 176.300 -0.016 0.000 1.125 222 M CA 1.496 56.763 55.300 -0.055 0.000 1.091 222 M CB -0.697 31.916 32.600 0.022 0.000 1.420 222 M HN 1.462 nan 8.290 nan 0.000 0.486 223 G N 2.253 111.044 108.800 -0.016 0.000 2.147 223 G HA2 -0.241 3.719 3.960 0.000 0.000 0.244 223 G HA3 -0.241 3.719 3.960 0.000 0.000 0.244 223 G C -0.034 174.881 174.900 0.026 0.000 1.005 223 G CA 0.329 45.440 45.100 0.018 0.000 0.713 223 G HN 0.463 nan 8.290 nan 0.000 0.515 224 N N 0.017 118.738 118.700 0.035 0.000 2.540 224 N HA 0.439 5.179 4.740 0.000 0.000 0.275 224 N C -1.095 174.470 175.510 0.091 0.000 1.053 224 N CA -1.972 51.110 53.050 0.055 0.000 0.876 224 N CB 2.101 40.621 38.487 0.055 0.000 1.284 224 N HN -0.059 nan 8.380 nan 0.000 0.518 225 P HA -0.119 nan 4.420 nan 0.000 0.222 225 P C 0.750 178.193 177.300 0.239 0.000 1.142 225 P CA 0.771 63.960 63.100 0.149 0.000 0.788 225 P CB 0.324 32.072 31.700 0.082 0.000 0.767 226 A N -0.279 122.628 122.820 0.144 0.000 2.067 226 A HA -0.034 4.286 4.320 0.000 0.000 0.217 226 A C 2.093 179.760 177.584 0.139 0.000 1.156 226 A CA 1.997 54.101 52.037 0.111 0.000 0.683 226 A CB -1.001 18.034 19.000 0.057 0.000 0.808 226 A HN 0.382 nan 8.150 nan 0.000 0.455 227 T N -4.353 110.323 114.554 0.203 0.000 2.966 227 T HA 0.121 4.471 4.350 0.000 0.000 0.254 227 T C -0.335 174.589 174.700 0.373 0.000 0.961 227 T CA 0.096 62.314 62.100 0.197 0.000 0.915 227 T CB -0.139 68.795 68.868 0.111 0.000 1.186 227 T HN 0.058 nan 8.240 nan 0.000 0.505 228 D N 1.872 122.469 120.400 0.327 0.000 2.342 228 D HA 0.080 4.720 4.640 0.000 0.000 0.260 228 D C 0.534 176.908 176.300 0.124 0.000 1.278 228 D CA -0.405 53.702 54.000 0.178 0.000 0.910 228 D CB 0.385 41.184 40.800 -0.002 0.000 1.079 228 D HN 0.453 nan 8.370 nan 0.000 0.496 229 W N 5.257 126.503 121.300 -0.089 0.000 2.388 229 W HA -0.216 4.444 4.660 0.000 0.000 0.294 229 W C 1.510 177.642 176.519 -0.646 0.000 1.212 229 W CA 0.734 57.895 57.345 -0.308 0.000 1.271 229 W CB 0.153 29.559 29.460 -0.089 0.000 1.126 229 W HN 0.399 nan 8.180 nan 0.000 0.535 230 N N 1.490 119.483 118.700 -1.179 0.000 2.069 230 N HA -0.263 4.477 4.740 0.000 0.000 0.191 230 N C 1.855 176.858 175.510 -0.845 0.000 1.031 230 N CA 2.222 54.376 53.050 -1.493 0.000 0.852 230 N CB -1.288 36.115 38.487 -1.807 0.000 1.018 230 N HN 0.297 nan 8.380 nan 0.000 0.423 231 L N 0.397 121.273 121.223 -0.578 0.000 2.109 231 L HA 0.079 4.419 4.340 0.000 0.000 0.207 231 L C 2.920 179.503 176.870 -0.478 0.000 1.086 231 L CA 0.957 55.566 54.840 -0.384 0.000 0.760 231 L CB -0.539 41.396 42.059 -0.207 0.000 0.910 231 L HN 0.208 nan 8.230 nan 0.000 0.437 232 A N 0.435 122.849 122.820 -0.676 0.000 1.933 232 A HA -0.131 4.189 4.320 0.000 0.000 0.218 232 A C 2.574 179.601 177.584 -0.929 0.000 1.175 232 A CA 1.634 53.110 52.037 -0.935 0.000 0.628 232 A CB -0.581 17.319 19.000 -1.832 0.000 0.814 232 A HN 0.378 nan 8.150 nan 0.000 0.444 233 A N -0.119 121.990 122.820 -1.184 0.000 1.877 233 A HA -0.196 4.124 4.320 0.000 0.000 0.216 233 A C 1.897 179.152 177.584 -0.548 0.000 1.186 233 A CA 1.886 53.296 52.037 -1.045 0.000 0.620 233 A CB -0.617 17.669 19.000 -1.190 0.000 0.822 233 A HN 0.582 nan 8.150 nan 0.000 0.443 234 E N -0.552 119.376 120.200 -0.452 0.000 2.049 234 E HA -0.210 4.141 4.350 0.000 0.000 0.198 234 E C 2.384 178.850 176.600 -0.223 0.000 1.007 234 E CA 1.584 57.821 56.400 -0.273 0.000 0.809 234 E CB -0.166 29.404 29.700 -0.216 0.000 0.749 234 E HN 0.493 nan 8.360 nan 0.000 0.450 235 R N 0.040 120.395 120.500 -0.242 0.000 2.081 235 R HA -0.131 4.209 4.340 0.000 0.000 0.235 235 R C 2.423 178.650 176.300 -0.122 0.000 1.131 235 R CA 1.326 57.329 56.100 -0.162 0.000 0.960 235 R CB -0.391 29.817 30.300 -0.154 0.000 0.856 235 R HN 0.244 nan 8.270 nan 0.000 0.436 236 I N -0.273 120.199 120.570 -0.164 0.000 2.252 236 I HA -0.141 4.029 4.170 0.000 0.000 0.245 236 I C 2.573 178.634 176.117 -0.094 0.000 1.102 236 I CA 1.388 62.657 61.300 -0.052 0.000 1.385 236 I CB -0.553 37.462 38.000 0.026 0.000 1.064 236 I HN 0.269 nan 8.210 nan 0.000 0.414 237 G N 0.631 109.338 108.800 -0.156 0.000 2.421 237 G HA2 -0.219 3.741 3.960 0.000 0.000 0.216 237 G HA3 -0.219 3.741 3.960 0.000 0.000 0.216 237 G C 1.714 176.555 174.900 -0.099 0.000 1.171 237 G CA 0.516 45.531 45.100 -0.142 0.000 0.775 237 G HN 0.255 nan 8.290 nan 0.000 0.543 238 K N 0.451 120.798 120.400 -0.089 0.000 2.059 238 K HA -0.135 4.185 4.320 0.000 0.000 0.212 238 K C 2.882 179.456 176.600 -0.044 0.000 1.050 238 K CA 1.320 57.570 56.287 -0.061 0.000 0.927 238 K CB -0.275 32.191 32.500 -0.057 0.000 0.714 238 K HN 0.284 nan 8.250 nan 0.000 0.447 239 A N 0.743 123.544 122.820 -0.032 0.000 2.015 239 A HA -0.105 4.215 4.320 0.000 0.000 0.219 239 A C 2.006 179.580 177.584 -0.016 0.000 1.163 239 A CA 1.138 53.172 52.037 -0.005 0.000 0.646 239 A CB -0.356 18.666 19.000 0.036 0.000 0.806 239 A HN 0.196 nan 8.150 nan 0.000 0.448 240 I N -0.699 119.840 120.570 -0.052 0.000 2.206 240 I HA -0.161 4.009 4.170 0.000 0.000 0.239 240 I C 2.333 178.380 176.117 -0.116 0.000 1.078 240 I CA 0.737 61.983 61.300 -0.089 0.000 1.367 240 I CB -0.276 37.640 38.000 -0.140 0.000 1.078 240 I HN 0.261 nan 8.210 nan 0.000 0.413 241 L N 0.593 121.766 121.223 -0.083 0.000 2.021 241 L HA -0.313 4.027 4.340 0.000 0.000 0.215 241 L C 2.603 179.441 176.870 -0.053 0.000 1.074 241 L CA 1.598 56.400 54.840 -0.064 0.000 0.760 241 L CB -0.730 41.306 42.059 -0.039 0.000 0.889 241 L HN 0.240 nan 8.230 nan 0.000 0.433 242 K N -0.379 119.995 120.400 -0.043 0.000 2.107 242 K HA -0.239 4.081 4.320 0.000 0.000 0.211 242 K C 1.720 178.299 176.600 -0.035 0.000 1.049 242 K CA 2.245 58.515 56.287 -0.028 0.000 0.927 242 K CB -0.230 32.258 32.500 -0.019 0.000 0.714 242 K HN 0.429 nan 8.250 nan 0.000 0.452 243 V N -4.081 115.793 119.914 -0.066 0.000 3.578 243 V HA 0.409 4.529 4.120 0.000 0.000 0.290 243 V C 0.326 176.336 176.094 -0.140 0.000 1.376 243 V CA 0.488 62.738 62.300 -0.082 0.000 1.083 243 V CB 0.815 32.593 31.823 -0.075 0.000 0.911 243 V HN 0.121 nan 8.190 nan 0.000 0.433 244 A N 1.283 123.980 122.820 -0.204 0.000 3.453 244 A HA 0.630 4.950 4.320 0.000 0.000 0.262 244 A C -1.342 176.176 177.584 -0.111 0.000 1.026 244 A CA -0.467 51.386 52.037 -0.306 0.000 0.938 244 A CB 0.279 18.563 19.000 -1.194 0.000 1.246 244 A HN 0.316 nan 8.150 nan 0.000 0.546 245 P HA -0.232 nan 4.420 nan 0.000 0.220 245 P C 0.967 178.334 177.300 0.111 0.000 1.144 245 P CA 1.585 64.748 63.100 0.105 0.000 0.800 245 P CB -0.247 31.531 31.700 0.131 0.000 0.772 246 H N -3.734 115.310 119.070 -0.043 0.000 2.529 246 H HA 0.006 4.562 4.556 0.000 0.000 0.277 246 H C 0.522 175.864 175.328 0.023 0.000 0.999 246 H CA -0.374 55.562 56.048 -0.187 0.000 1.256 246 H CB -1.197 28.632 29.762 0.111 0.000 1.402 246 H HN 0.056 nan 8.280 nan 0.000 0.566 247 W N 1.437 122.493 121.300 -0.408 0.000 2.093 247 W HA 0.357 5.017 4.660 0.000 0.000 0.352 247 W C 0.565 176.987 176.519 -0.162 0.000 1.294 247 W CA -0.877 56.301 57.345 -0.278 0.000 1.290 247 W CB 0.426 29.722 29.460 -0.274 0.000 1.149 247 W HN -0.045 nan 8.180 nan 0.000 0.606 248 L N 3.846 125.134 121.223 0.109 0.000 2.360 248 L HA 0.406 4.746 4.340 0.000 0.000 0.271 248 L C -0.165 176.771 176.870 0.111 0.000 1.057 248 L CA -1.066 53.821 54.840 0.078 0.000 0.803 248 L CB 1.065 43.194 42.059 0.116 0.000 1.207 248 L HN 0.049 nan 8.230 nan 0.000 0.445 249 I N 2.244 122.852 120.570 0.064 0.000 2.382 249 I HA 0.286 4.456 4.170 0.000 0.000 0.285 249 I C -0.382 175.779 176.117 0.073 0.000 1.007 249 I CA -0.268 61.060 61.300 0.047 0.000 1.142 249 I CB 1.150 39.123 38.000 -0.044 0.000 1.289 249 I HN 0.330 nan 8.210 nan 0.000 0.453 250 F N 5.474 125.397 119.950 -0.045 0.000 2.411 250 F HA 0.343 4.870 4.527 0.000 0.000 0.355 250 F C 0.430 176.299 175.800 0.116 0.000 1.117 250 F CA -0.512 57.505 58.000 0.029 0.000 1.139 250 F CB 1.445 40.475 39.000 0.050 0.000 1.120 250 F HN 0.072 nan 8.300 nan 0.000 0.493 251 V N 4.796 124.844 119.914 0.223 0.000 2.350 251 V HA 0.205 4.325 4.120 0.000 0.000 0.285 251 V C -0.049 176.382 176.094 0.562 0.000 1.014 251 V CA -0.861 61.662 62.300 0.372 0.000 0.831 251 V CB 1.191 33.118 31.823 0.175 0.000 1.000 251 V HN 0.706 nan 8.190 nan 0.000 0.433 252 E N 2.522 123.097 120.200 0.625 0.000 2.371 252 E HA 0.481 4.831 4.350 0.000 0.000 0.257 252 E C 0.682 177.633 176.600 0.585 0.000 1.134 252 E CA -0.054 56.606 56.400 0.432 0.000 0.919 252 E CB 1.164 30.926 29.700 0.104 0.000 1.025 252 E HN 0.771 nan 8.360 nan 0.000 0.438 253 G N 0.115 109.118 108.800 0.337 0.000 2.535 253 G HA2 0.310 4.270 3.960 0.000 0.000 0.282 253 G HA3 0.310 4.270 3.960 0.000 0.000 0.282 253 G C -0.048 175.008 174.900 0.261 0.000 1.350 253 G CA -0.130 45.188 45.100 0.364 0.000 1.039 253 G HN 0.532 nan 8.290 nan 0.000 0.509 254 T N -3.606 111.115 114.554 0.278 0.000 2.797 254 T HA 0.406 4.756 4.350 0.000 0.000 0.267 254 T C 1.024 175.756 174.700 0.052 0.000 0.986 254 T CA -0.115 62.076 62.100 0.153 0.000 0.999 254 T CB 1.544 70.597 68.868 0.309 0.000 1.508 254 T HN 0.513 nan 8.240 nan 0.000 0.595 255 Q N -1.051 118.728 119.800 -0.035 0.000 2.274 255 Q HA 0.278 4.618 4.340 0.000 0.000 0.198 255 Q C -0.708 175.020 176.000 -0.454 0.000 0.955 255 Q CA 0.311 55.962 55.803 -0.253 0.000 0.859 255 Q CB 0.327 28.859 28.738 -0.343 0.000 0.956 255 Q HN 0.588 nan 8.270 nan 0.000 0.516 256 F N 0.088 120.099 119.950 0.100 0.000 2.522 256 F HA 0.318 4.845 4.527 0.000 0.000 0.324 256 F C 0.965 176.915 175.800 0.250 0.000 1.077 256 F CA -0.406 57.677 58.000 0.138 0.000 0.944 256 F CB 1.946 40.966 39.000 0.033 0.000 1.175 256 F HN 0.110 nan 8.300 nan 0.000 0.468 257 T N -1.213 113.630 114.554 0.481 0.000 3.587 257 T HA 0.298 4.648 4.350 0.000 0.000 0.221 257 T C 0.069 174.962 174.700 0.323 0.000 0.921 257 T CA 0.373 62.709 62.100 0.394 0.000 1.426 257 T CB -0.208 68.792 68.868 0.219 0.000 1.340 257 T HN 0.577 nan 8.240 nan 0.000 0.423 258 N N 1.099 119.858 118.700 0.097 0.000 2.455 258 N HA 0.531 5.271 4.740 0.000 0.000 0.278 258 N C -2.760 172.385 175.510 -0.608 0.000 1.291 258 N CA -1.916 50.978 53.050 -0.260 0.000 0.780 258 N CB 1.705 40.082 38.487 -0.183 0.000 1.520 258 N HN -0.118 nan 8.380 nan 0.000 0.486 259 P HA -0.209 nan 4.420 nan 0.000 0.213 259 P C 1.031 178.208 177.300 -0.205 0.000 1.170 259 P CA 1.768 64.461 63.100 -0.678 0.000 0.902 259 P CB 0.131 31.575 31.700 -0.427 0.000 0.789 260 K N -0.502 119.828 120.400 -0.117 0.000 2.063 260 K HA -0.124 4.196 4.320 0.000 0.000 0.208 260 K C 1.832 178.445 176.600 0.022 0.000 1.048 260 K CA 2.263 58.544 56.287 -0.011 0.000 0.928 260 K CB -1.398 31.118 32.500 0.028 0.000 0.713 260 K HN 0.061 nan 8.250 nan 0.000 0.442 261 T N 1.205 115.775 114.554 0.027 0.000 2.668 261 T HA -0.095 4.255 4.350 0.000 0.000 0.262 261 T C 1.212 175.937 174.700 0.042 0.000 1.045 261 T CA 1.561 63.694 62.100 0.056 0.000 1.152 261 T CB -0.538 68.379 68.868 0.083 0.000 0.864 261 T HN 0.292 nan 8.240 nan 0.000 0.419 262 D N 1.741 122.135 120.400 -0.010 0.000 2.149 262 D HA -0.073 4.567 4.640 0.000 0.000 0.198 262 D C 2.383 178.573 176.300 -0.183 0.000 0.990 262 D CA 1.429 55.337 54.000 -0.153 0.000 0.839 262 D CB -0.436 40.197 40.800 -0.279 0.000 0.948 262 D HN 0.483 nan 8.370 nan 0.000 0.460 263 S N -0.259 115.455 115.700 0.024 0.000 2.527 263 S HA -0.050 4.421 4.470 0.000 0.000 0.222 263 S C 1.474 176.151 174.600 0.128 0.000 0.985 263 S CA 0.284 58.615 58.200 0.219 0.000 0.921 263 S CB -0.106 63.245 63.200 0.251 0.000 0.772 263 S HN 0.195 nan 8.310 nan 0.000 0.529 264 S N 0.682 116.440 115.700 0.098 0.000 2.849 264 S HA 0.387 4.857 4.470 0.000 0.000 0.244 264 S C -0.529 174.168 174.600 0.161 0.000 1.297 264 S CA -0.723 57.533 58.200 0.093 0.000 1.241 264 S CB -0.784 62.457 63.200 0.069 0.000 0.958 264 S HN 0.499 nan 8.310 nan 0.000 0.489 265 Y N -0.039 120.244 120.300 -0.028 0.000 2.318 265 Y HA 0.293 4.843 4.550 0.000 0.000 0.317 265 Y C 0.208 176.057 175.900 -0.086 0.000 1.290 265 Y CA -1.221 56.822 58.100 -0.095 0.000 1.177 265 Y CB 0.246 38.643 38.460 -0.104 0.000 1.307 265 Y HN 0.025 nan 8.280 nan 0.000 0.428 266 K N 3.133 122.961 120.400 -0.953 0.000 1.998 266 K HA -0.212 4.108 4.320 0.000 0.000 0.228 266 K C 0.749 176.774 176.600 -0.958 0.000 1.053 266 K CA 2.814 58.466 56.287 -1.058 0.000 0.988 266 K CB -0.532 31.137 32.500 -1.385 0.000 0.735 266 K HN 0.797 nan 8.250 nan 0.000 0.448 267 W N 0.740 121.479 121.300 -0.935 0.000 3.466 267 W HA 0.227 4.887 4.660 0.000 0.000 0.323 267 W C 1.637 178.280 176.519 0.206 0.000 1.264 267 W CA -0.115 57.087 57.345 -0.239 0.000 1.750 267 W CB -0.513 28.797 29.460 -0.249 0.000 1.040 267 W HN 0.263 nan 8.180 nan 0.000 0.742 268 G N -0.019 108.950 108.800 0.282 0.000 2.462 268 G HA2 -0.297 3.663 3.960 0.000 0.000 0.220 268 G HA3 -0.297 3.663 3.960 0.000 0.000 0.220 268 G C 0.762 175.743 174.900 0.136 0.000 1.121 268 G CA 0.686 45.974 45.100 0.314 0.000 0.758 268 G HN 0.418 nan 8.290 nan 0.000 0.559 269 Y N -0.270 120.242 120.300 0.354 0.000 2.571 269 Y HA 0.290 4.840 4.550 0.000 0.000 0.275 269 Y C 0.561 176.651 175.900 0.316 0.000 1.179 269 Y CA -0.432 57.924 58.100 0.427 0.000 1.242 269 Y CB 0.305 38.969 38.460 0.341 0.000 1.126 269 Y HN 0.107 nan 8.280 nan 0.000 0.524 270 N N 0.523 119.465 118.700 0.404 0.000 2.599 270 N HA 0.379 5.119 4.740 0.000 0.000 0.309 270 N C -0.510 174.996 175.510 -0.006 0.000 1.743 270 N CA -0.162 53.025 53.050 0.229 0.000 0.918 270 N CB 0.823 39.591 38.487 0.467 0.000 1.339 270 N HN 0.130 nan 8.380 nan 0.000 0.493 271 A N -0.030 122.627 122.820 -0.271 0.000 2.293 271 A HA 0.626 4.946 4.320 0.000 0.000 0.302 271 A C -0.563 176.781 177.584 -0.400 0.000 1.119 271 A CA -0.559 51.170 52.037 -0.514 0.000 0.823 271 A CB 0.593 19.277 19.000 -0.527 0.000 1.097 271 A HN 0.362 nan 8.150 nan 0.000 0.491 272 W N 0.031 121.317 121.300 -0.024 0.000 2.129 272 W HA 0.418 5.078 4.660 0.000 0.000 0.349 272 W C -0.074 176.490 176.519 0.075 0.000 1.279 272 W CA 0.049 57.398 57.345 0.007 0.000 1.306 272 W CB 0.253 29.790 29.460 0.128 0.000 1.140 272 W HN 0.576 nan 8.180 nan 0.000 0.613 273 W N 0.984 122.339 121.300 0.091 0.000 2.231 273 W HA 0.269 4.929 4.660 0.000 0.000 0.341 273 W C 1.357 177.855 176.519 -0.035 0.000 1.298 273 W CA 0.336 57.654 57.345 -0.047 0.000 1.266 273 W CB -0.853 28.499 29.460 -0.179 0.000 1.172 273 W HN 0.792 nan 8.180 nan 0.000 0.568 274 G N 1.217 110.073 108.800 0.093 0.000 2.180 274 G HA2 -0.250 3.710 3.960 0.000 0.000 0.263 274 G HA3 -0.250 3.710 3.960 0.000 0.000 0.263 274 G C 0.813 175.692 174.900 -0.036 0.000 0.989 274 G CA 0.502 45.534 45.100 -0.114 0.000 0.692 274 G HN 1.174 nan 8.290 nan 0.000 0.526 275 G N -0.868 107.996 108.800 0.106 0.000 3.651 275 G HA2 0.372 4.332 3.960 0.000 0.000 0.279 275 G HA3 0.372 4.332 3.960 0.000 0.000 0.279 275 G C 0.101 175.079 174.900 0.131 0.000 1.024 275 G CA 0.314 45.506 45.100 0.153 0.000 0.813 275 G HN 0.412 nan 8.290 nan 0.000 0.518 276 N N 0.934 119.675 118.700 0.067 0.000 2.558 276 N HA 0.345 5.085 4.740 0.000 0.000 0.242 276 N C 0.210 175.698 175.510 -0.036 0.000 0.979 276 N CA -0.423 52.645 53.050 0.030 0.000 0.931 276 N CB 1.231 39.709 38.487 -0.014 0.000 1.122 276 N HN -0.007 nan 8.380 nan 0.000 0.508 277 L N 3.816 125.015 121.223 -0.040 0.000 2.965 277 L HA 0.219 4.559 4.340 0.000 0.000 0.254 277 L C 1.871 178.611 176.870 -0.216 0.000 1.220 277 L CA 0.013 54.672 54.840 -0.302 0.000 1.023 277 L CB 0.087 41.997 42.059 -0.248 0.000 1.355 277 L HN 0.544 nan 8.230 nan 0.000 0.545 278 M N -1.539 118.059 119.600 -0.004 0.000 2.618 278 M HA 0.171 4.651 4.480 0.000 0.000 0.240 278 M C 1.231 177.546 176.300 0.024 0.000 1.123 278 M CA 0.977 56.389 55.300 0.187 0.000 1.060 278 M CB -0.064 32.675 32.600 0.233 0.000 1.535 278 M HN 0.144 nan 8.290 nan 0.000 0.507 279 A N 0.305 122.980 122.820 -0.242 0.000 2.345 279 A HA 0.313 4.633 4.320 0.000 0.000 0.225 279 A C 1.826 179.276 177.584 -0.222 0.000 1.243 279 A CA -0.076 51.857 52.037 -0.173 0.000 0.875 279 A CB -0.324 18.516 19.000 -0.266 0.000 0.929 279 A HN 0.333 nan 8.150 nan 0.000 0.502 280 V N 0.419 120.119 119.914 -0.356 0.000 2.295 280 V HA -0.283 3.837 4.120 0.000 0.000 0.246 280 V C 2.509 178.608 176.094 0.007 0.000 1.049 280 V CA 2.487 64.632 62.300 -0.258 0.000 1.024 280 V CB -0.489 30.983 31.823 -0.585 0.000 0.648 280 V HN 0.749 nan 8.190 nan 0.000 0.447 281 K N 0.324 120.784 120.400 0.101 0.000 1.988 281 K HA -0.265 4.055 4.320 0.000 0.000 0.221 281 K C 1.768 178.379 176.600 0.018 0.000 1.053 281 K CA 2.506 58.859 56.287 0.110 0.000 0.959 281 K CB -0.384 32.177 32.500 0.102 0.000 0.728 281 K HN 0.424 nan 8.250 nan 0.000 0.447 282 D N -1.175 119.178 120.400 -0.078 0.000 2.264 282 D HA -0.090 4.550 4.640 0.000 0.000 0.208 282 D C -0.168 175.714 176.300 -0.697 0.000 0.966 282 D CA 1.106 54.867 54.000 -0.398 0.000 0.864 282 D CB 0.131 40.601 40.800 -0.549 0.000 0.933 282 D HN 0.353 nan 8.370 nan 0.000 0.499 283 Y N -0.168 120.253 120.300 0.203 0.000 2.592 283 Y HA 0.291 4.841 4.550 0.000 0.000 0.354 283 Y C -2.369 173.786 175.900 0.424 0.000 1.063 283 Y CA -2.407 55.884 58.100 0.318 0.000 1.205 283 Y CB 1.123 39.861 38.460 0.463 0.000 1.106 283 Y HN -0.176 nan 8.280 nan 0.000 0.649 284 P HA 0.054 nan 4.420 nan 0.000 0.271 284 P C 0.281 177.768 177.300 0.313 0.000 1.218 284 P CA 0.055 63.334 63.100 0.298 0.000 0.780 284 P CB 1.922 33.737 31.700 0.190 0.000 0.901 285 V N 3.426 123.556 119.914 0.361 0.000 2.843 285 V HA -0.006 4.115 4.120 0.000 0.000 0.305 285 V C 1.245 177.378 176.094 0.065 0.000 1.065 285 V CA 0.361 62.741 62.300 0.133 0.000 1.116 285 V CB -0.351 31.522 31.823 0.083 0.000 0.968 285 V HN 0.538 nan 8.190 nan 0.000 0.487 286 N N 4.853 123.546 118.700 -0.011 0.000 3.091 286 N HA 0.460 5.200 4.740 0.000 0.000 0.255 286 N C -0.913 174.575 175.510 -0.037 0.000 1.204 286 N CA -0.028 53.021 53.050 -0.001 0.000 0.990 286 N CB 0.866 39.354 38.487 0.002 0.000 1.260 286 N HN 0.487 nan 8.380 nan 0.000 0.502 287 L N 1.027 122.230 121.223 -0.034 0.000 2.327 287 L HA 0.549 4.889 4.340 0.000 0.000 0.258 287 L C -2.056 174.807 176.870 -0.011 0.000 1.024 287 L CA -2.028 52.782 54.840 -0.049 0.000 0.825 287 L CB 2.137 44.139 42.059 -0.094 0.000 1.386 287 L HN 0.118 nan 8.230 nan 0.000 0.417 288 P HA -0.007 nan 4.420 nan 0.000 0.259 288 P C 0.068 177.388 177.300 0.033 0.000 1.211 288 P CA -0.024 63.086 63.100 0.016 0.000 0.810 288 P CB 0.343 32.051 31.700 0.013 0.000 0.815 289 K N 4.225 124.664 120.400 0.065 0.000 2.521 289 K HA -0.205 4.115 4.320 0.000 0.000 0.198 289 K C 0.923 177.567 176.600 0.073 0.000 1.046 289 K CA 1.479 57.826 56.287 0.100 0.000 0.931 289 K CB -0.213 32.359 32.500 0.121 0.000 0.764 289 K HN 0.359 nan 8.250 nan 0.000 0.487 290 N N -0.425 118.312 118.700 0.062 0.000 2.234 290 N HA 0.026 4.766 4.740 0.000 0.000 0.227 290 N C 0.054 175.610 175.510 0.077 0.000 1.151 290 N CA -0.274 52.824 53.050 0.080 0.000 0.865 290 N CB 0.721 39.269 38.487 0.101 0.000 1.066 290 N HN 0.114 nan 8.380 nan 0.000 0.515 291 K N 0.045 120.465 120.400 0.033 0.000 2.538 291 K HA 0.200 4.520 4.320 0.000 0.000 0.215 291 K C -0.036 176.534 176.600 -0.051 0.000 1.345 291 K CA -0.193 56.096 56.287 0.002 0.000 0.985 291 K CB 1.168 33.667 32.500 -0.001 0.000 1.116 291 K HN 0.133 nan 8.250 nan 0.000 0.582 292 L N 1.996 123.169 121.223 -0.082 0.000 2.282 292 L HA 0.380 4.720 4.340 0.000 0.000 0.288 292 L C -0.922 175.778 176.870 -0.283 0.000 1.033 292 L CA -0.512 54.207 54.840 -0.202 0.000 0.807 292 L CB 1.450 43.360 42.059 -0.248 0.000 1.209 292 L HN -0.285 nan 8.230 nan 0.000 0.423 293 V N 5.265 124.923 119.914 -0.427 0.000 2.495 293 V HA 0.363 4.483 4.120 0.000 0.000 0.298 293 V C -0.863 174.959 176.094 -0.454 0.000 1.031 293 V CA -0.525 61.471 62.300 -0.507 0.000 0.871 293 V CB 1.482 32.674 31.823 -1.052 0.000 0.988 293 V HN 0.527 nan 8.190 nan 0.000 0.432 294 Y N 2.146 122.394 120.300 -0.086 0.000 2.327 294 Y HA 0.433 4.983 4.550 0.000 0.000 0.336 294 Y C 0.815 176.756 175.900 0.068 0.000 1.035 294 Y CA -0.119 57.991 58.100 0.016 0.000 1.165 294 Y CB 1.785 40.253 38.460 0.013 0.000 1.181 294 Y HN 0.550 nan 8.280 nan 0.000 0.494 295 S N 6.802 122.703 115.700 0.336 0.000 2.406 295 S HA 0.400 4.870 4.470 0.000 0.000 0.224 295 S C -2.767 172.009 174.600 0.293 0.000 1.426 295 S CA -1.621 56.788 58.200 0.348 0.000 1.179 295 S CB 0.101 63.607 63.200 0.511 0.000 1.042 295 S HN 0.371 nan 8.310 nan 0.000 0.479 296 P HA 0.345 nan 4.420 nan 0.000 0.278 296 P C -0.997 176.370 177.300 0.111 0.000 1.258 296 P CA -0.434 62.673 63.100 0.012 0.000 0.811 296 P CB 0.914 32.442 31.700 -0.287 0.000 1.063 297 H N -1.405 117.596 119.070 -0.115 0.000 2.569 297 H HA 0.593 5.149 4.556 0.000 0.000 0.357 297 H C -0.838 174.331 175.328 -0.266 0.000 1.153 297 H CA -1.239 54.711 56.048 -0.163 0.000 1.193 297 H CB 2.443 32.185 29.762 -0.032 0.000 1.602 297 H HN 0.143 nan 8.280 nan 0.000 0.523 298 V N 3.738 123.418 119.914 -0.390 0.000 2.851 298 V HA 0.372 4.492 4.120 0.000 0.000 0.307 298 V C -1.876 173.779 176.094 -0.731 0.000 1.129 298 V CA -0.415 61.667 62.300 -0.363 0.000 0.932 298 V CB 1.742 33.527 31.823 -0.063 0.000 1.024 298 V HN 0.638 nan 8.190 nan 0.000 0.426 299 Y N 2.963 122.694 120.300 -0.949 0.000 2.665 299 Y HA 0.901 5.451 4.550 0.000 0.000 0.336 299 Y C 0.720 175.943 175.900 -1.129 0.000 1.085 299 Y CA 0.082 57.525 58.100 -1.094 0.000 1.096 299 Y CB 2.421 39.785 38.460 -1.827 0.000 1.301 299 Y HN 0.814 nan 8.280 nan 0.000 0.493 300 G N -0.084 107.871 108.800 -1.408 0.000 3.107 300 G HA2 0.387 4.347 3.960 0.000 0.000 0.232 300 G HA3 0.387 4.347 3.960 0.000 0.000 0.232 300 G C -2.190 172.267 174.900 -0.738 0.000 1.339 300 G CA -1.580 42.393 45.100 -1.878 0.000 1.033 300 G HN 0.327 nan 8.290 nan 0.000 0.567 301 P HA -0.104 nan 4.420 nan 0.000 0.217 301 P C 0.942 178.086 177.300 -0.260 0.000 1.148 301 P CA 1.202 63.973 63.100 -0.549 0.000 0.834 301 P CB 0.208 31.525 31.700 -0.638 0.000 0.783 302 D N -1.461 118.768 120.400 -0.285 0.000 2.264 302 D HA -0.063 4.577 4.640 0.000 0.000 0.208 302 D C 1.780 177.982 176.300 -0.162 0.000 0.966 302 D CA 0.748 54.636 54.000 -0.188 0.000 0.864 302 D CB -0.115 40.594 40.800 -0.152 0.000 0.933 302 D HN 0.062 nan 8.370 nan 0.000 0.499 303 V N -1.158 118.653 119.914 -0.171 0.000 2.949 303 V HA 0.049 4.169 4.120 0.000 0.000 0.245 303 V C -0.144 176.009 176.094 0.099 0.000 1.086 303 V CA 0.192 62.384 62.300 -0.179 0.000 1.097 303 V CB 0.239 31.737 31.823 -0.542 0.000 0.762 303 V HN 0.103 nan 8.190 nan 0.000 0.470 304 Y N 0.103 120.469 120.300 0.111 0.000 2.409 304 Y HA 0.366 4.916 4.550 0.000 0.000 0.321 304 Y C -0.760 175.207 175.900 0.111 0.000 1.209 304 Y CA -1.323 56.826 58.100 0.081 0.000 1.086 304 Y CB 1.001 39.494 38.460 0.055 0.000 1.320 304 Y HN -0.008 nan 8.280 nan 0.000 0.440 305 N N 5.616 123.904 118.700 -0.686 0.000 2.605 305 N HA 0.068 4.808 4.740 0.000 0.000 0.258 305 N C -0.719 174.474 175.510 -0.529 0.000 1.156 305 N CA 0.164 52.970 53.050 -0.406 0.000 1.008 305 N CB 0.350 38.602 38.487 -0.391 0.000 1.354 305 N HN 0.593 nan 8.380 nan 0.000 0.509 306 Q N 2.617 122.131 119.800 -0.477 0.000 2.392 306 Q HA 0.104 4.444 4.340 0.000 0.000 0.262 306 Q C -1.372 174.076 176.000 -0.919 0.000 1.003 306 Q CA -1.277 53.924 55.803 -1.003 0.000 0.888 306 Q CB 0.470 27.826 28.738 -2.302 0.000 1.260 306 Q HN 0.385 nan 8.270 nan 0.000 0.435 307 P HA -0.170 nan 4.420 nan 0.000 0.216 307 P C 0.691 177.693 177.300 -0.497 0.000 1.150 307 P CA 1.544 64.438 63.100 -0.343 0.000 0.843 307 P CB -0.116 31.650 31.700 0.110 0.000 0.787 308 Y N -4.617 115.166 120.300 -0.862 0.000 2.632 308 Y HA 0.091 4.641 4.550 0.000 0.000 0.301 308 Y C 1.410 177.154 175.900 -0.260 0.000 1.172 308 Y CA 0.041 57.680 58.100 -0.769 0.000 1.328 308 Y CB -1.643 36.106 38.460 -1.184 0.000 1.016 308 Y HN -0.127 nan 8.280 nan 0.000 0.529 309 F N 1.374 121.098 119.950 -0.377 0.000 2.743 309 F HA 0.332 4.859 4.527 0.000 0.000 0.297 309 F C 1.761 177.301 175.800 -0.434 0.000 1.131 309 F CA -0.684 57.021 58.000 -0.492 0.000 1.426 309 F CB -0.726 37.944 39.000 -0.550 0.000 1.116 309 F HN 0.077 nan 8.300 nan 0.000 0.583 310 G N 1.824 110.585 108.800 -0.065 0.000 2.346 310 G HA2 0.151 4.111 3.960 0.000 0.000 0.275 310 G HA3 0.151 4.111 3.960 0.000 0.000 0.275 310 G C -1.701 173.245 174.900 0.076 0.000 1.190 310 G CA -0.713 44.372 45.100 -0.025 0.000 1.015 310 G HN 0.070 nan 8.290 nan 0.000 0.441 311 P HA -0.285 nan 4.420 nan 0.000 0.217 311 P C 2.153 179.557 177.300 0.173 0.000 1.162 311 P CA 2.303 65.551 63.100 0.246 0.000 0.901 311 P CB 0.187 32.005 31.700 0.196 0.000 0.793 312 A N -0.853 122.032 122.820 0.109 0.000 2.340 312 A HA -0.200 4.120 4.320 0.000 0.000 0.213 312 A C 0.967 178.616 177.584 0.108 0.000 1.227 312 A CA 1.401 53.491 52.037 0.089 0.000 0.707 312 A CB -1.073 17.964 19.000 0.061 0.000 0.768 312 A HN 0.298 nan 8.150 nan 0.000 0.508 313 K N -1.160 119.325 120.400 0.142 0.000 3.084 313 K HA 0.351 4.671 4.320 0.000 0.000 0.210 313 K C 0.621 177.319 176.600 0.163 0.000 1.137 313 K CA 0.114 56.499 56.287 0.163 0.000 1.010 313 K CB 0.001 32.629 32.500 0.212 0.000 0.806 313 K HN 0.645 nan 8.250 nan 0.000 0.460 314 G N 2.254 111.138 108.800 0.140 0.000 2.249 314 G HA2 -0.319 3.641 3.960 0.000 0.000 0.273 314 G HA3 -0.319 3.641 3.960 0.000 0.000 0.273 314 G C -0.154 174.819 174.900 0.122 0.000 1.036 314 G CA 0.119 45.283 45.100 0.107 0.000 0.824 314 G HN 0.528 nan 8.290 nan 0.000 0.504 315 F N 1.199 121.185 119.950 0.061 0.000 2.429 315 F HA 0.606 5.133 4.527 0.000 0.000 0.348 315 F C -0.477 175.362 175.800 0.065 0.000 1.109 315 F CA -1.924 56.127 58.000 0.086 0.000 1.232 315 F CB 1.366 40.453 39.000 0.145 0.000 1.157 315 F HN -0.046 nan 8.300 nan 0.000 0.564 316 P HA -0.002 nan 4.420 nan 0.000 0.239 316 P C 0.775 177.881 177.300 -0.323 0.000 1.188 316 P CA 0.671 63.206 63.100 -0.941 0.000 0.794 316 P CB 0.164 31.250 31.700 -1.023 0.000 0.937 317 D N 1.016 121.287 120.400 -0.214 0.000 2.315 317 D HA -0.149 4.491 4.640 0.000 0.000 0.211 317 D C 1.406 177.637 176.300 -0.115 0.000 0.977 317 D CA 1.011 54.938 54.000 -0.123 0.000 0.894 317 D CB -0.323 40.436 40.800 -0.069 0.000 0.910 317 D HN 0.352 nan 8.370 nan 0.000 0.490 318 N N 0.685 119.324 118.700 -0.102 0.000 2.354 318 N HA -0.121 4.619 4.740 0.000 0.000 0.179 318 N C 2.057 177.396 175.510 -0.284 0.000 1.021 318 N CA 0.337 53.322 53.050 -0.109 0.000 0.887 318 N CB -0.978 37.493 38.487 -0.025 0.000 0.974 318 N HN 0.254 nan 8.380 nan 0.000 0.437 319 L N 0.239 121.198 121.223 -0.440 0.000 2.043 319 L HA -0.091 4.249 4.340 0.000 0.000 0.212 319 L C -0.409 175.683 176.870 -1.296 0.000 1.075 319 L CA 1.522 55.754 54.840 -1.013 0.000 0.752 319 L CB -1.975 39.260 42.059 -1.375 0.000 0.891 319 L HN 0.146 nan 8.230 nan 0.000 0.432 320 P HA -0.234 nan 4.420 nan 0.000 0.215 320 P C 1.296 178.442 177.300 -0.258 0.000 1.163 320 P CA 1.791 64.603 63.100 -0.479 0.000 0.894 320 P CB -0.054 31.644 31.700 -0.004 0.000 0.791 321 D N -0.713 119.596 120.400 -0.151 0.000 2.144 321 D HA -0.145 4.495 4.640 0.000 0.000 0.199 321 D C 1.890 178.191 176.300 0.002 0.000 0.984 321 D CA 1.040 55.041 54.000 0.001 0.000 0.834 321 D CB -0.268 40.565 40.800 0.055 0.000 0.955 321 D HN 0.106 nan 8.370 nan 0.000 0.465 322 I N 0.010 120.421 120.570 -0.265 0.000 2.142 322 I HA -0.258 3.913 4.170 0.000 0.000 0.240 322 I C 2.448 178.348 176.117 -0.361 0.000 1.078 322 I CA 0.813 61.878 61.300 -0.392 0.000 1.343 322 I CB -0.446 37.091 38.000 -0.772 0.000 1.046 322 I HN 0.172 nan 8.210 nan 0.000 0.405 323 W N 0.515 121.543 121.300 -0.452 0.000 2.338 323 W HA -0.240 4.420 4.660 0.000 0.000 0.304 323 W C 2.640 178.609 176.519 -0.917 0.000 1.212 323 W CA 0.920 57.761 57.345 -0.840 0.000 1.264 323 W CB -1.480 27.170 29.460 -1.350 0.000 1.142 323 W HN 0.221 nan 8.180 nan 0.000 0.512 324 Y N 0.479 120.599 120.300 -0.300 0.000 2.097 324 Y HA -0.335 4.215 4.550 0.000 0.000 0.282 324 Y C 2.786 178.643 175.900 -0.072 0.000 1.152 324 Y CA 2.758 60.829 58.100 -0.047 0.000 1.136 324 Y CB -0.838 37.655 38.460 0.056 0.000 0.975 324 Y HN -0.101 nan 8.280 nan 0.000 0.498 325 H N -1.636 117.493 119.070 0.099 0.000 2.293 325 H HA -0.169 4.387 4.556 0.000 0.000 0.300 325 H C 2.127 177.511 175.328 0.092 0.000 1.082 325 H CA 2.341 58.343 56.048 -0.076 0.000 1.308 325 H CB -0.472 28.828 29.762 -0.770 0.000 1.375 325 H HN 0.512 nan 8.280 nan 0.000 0.495 326 H N -1.724 117.433 119.070 0.144 0.000 2.352 326 H HA -0.146 4.410 4.556 0.000 0.000 0.299 326 H C 1.006 176.508 175.328 0.290 0.000 1.097 326 H CA 1.553 57.747 56.048 0.243 0.000 1.311 326 H CB 0.190 30.172 29.762 0.368 0.000 1.377 326 H HN 0.527 nan 8.280 nan 0.000 0.504 327 F N -4.861 115.226 119.950 0.228 0.000 2.801 327 F HA 0.364 4.891 4.527 0.000 0.000 0.381 327 F C 2.026 177.764 175.800 -0.104 0.000 0.861 327 F CA 0.280 58.273 58.000 -0.011 0.000 1.039 327 F CB -0.193 38.837 39.000 0.050 0.000 1.041 327 F HN -0.102 nan 8.300 nan 0.000 0.596 328 G N 1.803 110.264 108.800 -0.565 0.000 2.469 328 G HA2 -0.346 3.614 3.960 0.000 0.000 0.220 328 G HA3 -0.346 3.614 3.960 0.000 0.000 0.220 328 G C 1.472 176.166 174.900 -0.343 0.000 1.136 328 G CA 1.621 46.620 45.100 -0.167 0.000 0.759 328 G HN 0.716 nan 8.290 nan 0.000 0.562 329 Y N 0.610 120.445 120.300 -0.775 0.000 2.384 329 Y HA 0.030 4.580 4.550 0.000 0.000 0.289 329 Y C 2.266 178.044 175.900 -0.203 0.000 1.152 329 Y CA 0.771 58.408 58.100 -0.773 0.000 1.258 329 Y CB -0.645 37.503 38.460 -0.521 0.000 0.979 329 Y HN 0.021 nan 8.280 nan 0.000 0.549 330 V N 1.484 120.928 119.914 -0.783 0.000 2.490 330 V HA -0.252 3.868 4.120 0.000 0.000 0.250 330 V C 2.558 178.654 176.094 0.004 0.000 1.061 330 V CA 2.358 64.394 62.300 -0.440 0.000 1.064 330 V CB -0.557 31.004 31.823 -0.437 0.000 0.670 330 V HN 0.577 nan 8.190 nan 0.000 0.461 331 K N -0.286 120.139 120.400 0.042 0.000 2.313 331 K HA 0.135 4.455 4.320 0.000 0.000 0.197 331 K C 1.817 178.405 176.600 -0.020 0.000 1.061 331 K CA 0.448 56.766 56.287 0.052 0.000 0.980 331 K CB 0.270 32.795 32.500 0.041 0.000 0.888 331 K HN 0.421 nan 8.250 nan 0.000 0.502 332 L N 0.672 121.882 121.223 -0.021 0.000 2.509 332 L HA 0.101 4.441 4.340 0.000 0.000 0.222 332 L C 2.066 178.985 176.870 0.082 0.000 1.123 332 L CA 0.547 55.393 54.840 0.011 0.000 0.856 332 L CB 0.075 42.177 42.059 0.073 0.000 0.985 332 L HN 0.330 nan 8.230 nan 0.000 0.456 333 E N 0.396 120.649 120.200 0.088 0.000 2.949 333 E HA 0.062 4.412 4.350 0.000 0.000 0.182 333 E C 1.797 178.464 176.600 0.112 0.000 1.154 333 E CA -0.209 56.277 56.400 0.144 0.000 1.205 333 E CB 0.019 29.868 29.700 0.248 0.000 1.865 333 E HN 0.180 nan 8.360 nan 0.000 0.516 334 L N 1.135 122.451 121.223 0.155 0.000 2.633 334 L HA 0.170 4.510 4.340 0.000 0.000 0.235 334 L C 1.186 178.055 176.870 -0.002 0.000 1.163 334 L CA 0.717 55.646 54.840 0.147 0.000 0.859 334 L CB -0.768 41.495 42.059 0.341 0.000 0.973 334 L HN 0.655 nan 8.230 nan 0.000 0.451 335 G N -0.295 108.508 108.800 0.004 0.000 2.283 335 G HA2 -0.323 3.637 3.960 0.000 0.000 0.280 335 G HA3 -0.323 3.637 3.960 0.000 0.000 0.280 335 G C -0.050 174.776 174.900 -0.123 0.000 1.029 335 G CA 0.138 45.196 45.100 -0.070 0.000 0.840 335 G HN 0.357 nan 8.290 nan 0.000 0.505 336 Y N -0.140 120.199 120.300 0.066 0.000 2.392 336 Y HA 0.599 5.149 4.550 0.000 0.000 0.323 336 Y C 1.211 177.161 175.900 0.083 0.000 1.291 336 Y CA 0.013 58.176 58.100 0.105 0.000 1.345 336 Y CB 1.134 39.738 38.460 0.240 0.000 1.320 336 Y HN 0.161 nan 8.280 nan 0.000 0.518 337 S N 0.736 116.584 115.700 0.248 0.000 2.505 337 S HA 0.377 4.847 4.470 0.000 0.000 0.276 337 S C -1.022 173.687 174.600 0.183 0.000 1.274 337 S CA -0.493 57.786 58.200 0.132 0.000 1.053 337 S CB -0.312 62.910 63.200 0.035 0.000 0.919 337 S HN 0.413 nan 8.310 nan 0.000 0.490 338 V N 6.897 126.940 119.914 0.214 0.000 2.357 338 V HA 0.352 4.472 4.120 0.000 0.000 0.281 338 V C -0.607 175.679 176.094 0.321 0.000 1.015 338 V CA -0.669 61.815 62.300 0.307 0.000 0.827 338 V CB 1.642 33.745 31.823 0.467 0.000 1.018 338 V HN 0.756 nan 8.190 nan 0.000 0.432 339 V N 6.326 126.395 119.914 0.259 0.000 2.350 339 V HA 0.433 4.553 4.120 0.000 0.000 0.276 339 V C 0.322 176.636 176.094 0.366 0.000 1.028 339 V CA -0.510 62.001 62.300 0.351 0.000 0.860 339 V CB 1.708 33.823 31.823 0.486 0.000 0.990 339 V HN 0.661 nan 8.190 nan 0.000 0.453 340 I N 4.425 125.167 120.570 0.286 0.000 2.581 340 I HA 0.086 4.256 4.170 0.000 0.000 0.285 340 I C 1.671 178.015 176.117 0.378 0.000 1.129 340 I CA 0.545 61.933 61.300 0.147 0.000 1.397 340 I CB 0.865 38.775 38.000 -0.149 0.000 1.399 340 I HN 0.801 nan 8.210 nan 0.000 0.537 341 G N 5.841 114.861 108.800 0.367 0.000 2.464 341 G HA2 -0.002 3.959 3.960 0.000 0.000 0.217 341 G HA3 -0.002 3.959 3.960 0.000 0.000 0.217 341 G C 0.451 175.435 174.900 0.141 0.000 1.138 341 G CA 0.285 45.607 45.100 0.370 0.000 0.793 341 G HN 0.665 nan 8.290 nan 0.000 0.539 342 E N -1.323 118.820 120.200 -0.096 0.000 2.363 342 E HA 0.492 4.842 4.350 0.000 0.000 0.281 342 E C -1.719 174.788 176.600 -0.155 0.000 0.953 342 E CA -0.821 55.505 56.400 -0.122 0.000 0.778 342 E CB 2.575 31.945 29.700 -0.550 0.000 1.220 342 E HN 0.175 nan 8.360 nan 0.000 0.431 343 F N -0.285 119.417 119.950 -0.413 0.000 2.725 343 F HA 0.799 5.326 4.527 0.000 0.000 0.311 343 F C -0.597 174.949 175.800 -0.424 0.000 1.121 343 F CA -0.297 57.363 58.000 -0.566 0.000 0.978 343 F CB 1.006 39.840 39.000 -0.278 0.000 1.274 343 F HN 0.640 nan 8.300 nan 0.000 0.440 344 G N -0.117 108.481 108.800 -0.335 0.000 2.317 344 G HA2 0.758 4.718 3.960 0.000 0.000 0.293 344 G HA3 0.758 4.718 3.960 0.000 0.000 0.293 344 G C -0.928 174.043 174.900 0.118 0.000 1.287 344 G CA 0.154 44.951 45.100 -0.505 0.000 0.850 344 G HN 2.486 nan 8.290 nan 0.000 0.515 345 G N -1.518 107.379 108.800 0.161 0.000 2.316 345 G HA2 0.461 4.421 3.960 0.000 0.000 0.296 345 G HA3 0.461 4.421 3.960 0.000 0.000 0.296 345 G C 0.029 175.028 174.900 0.166 0.000 1.399 345 G CA 0.075 45.261 45.100 0.144 0.000 0.833 345 G HN 0.681 nan 8.290 nan 0.000 0.565 346 K N -0.917 119.527 120.400 0.074 0.000 2.432 346 K HA 0.048 4.368 4.320 0.000 0.000 0.196 346 K C 0.554 177.157 176.600 0.006 0.000 1.038 346 K CA 0.282 56.585 56.287 0.026 0.000 0.986 346 K CB -0.041 32.438 32.500 -0.035 0.000 0.782 346 K HN 0.563 nan 8.250 nan 0.000 0.485 347 Y N 1.023 121.264 120.300 -0.098 0.000 3.108 347 Y HA -0.331 4.219 4.550 0.000 0.000 0.208 347 Y C 0.812 176.445 175.900 -0.445 0.000 1.245 347 Y CA 0.819 58.825 58.100 -0.158 0.000 1.171 347 Y CB -1.718 36.698 38.460 -0.073 0.000 1.331 347 Y HN 0.454 nan 8.280 nan 0.000 0.534 348 G N -0.120 108.433 108.800 -0.412 0.000 2.179 348 G HA2 -0.327 3.633 3.960 0.000 0.000 0.260 348 G HA3 -0.327 3.633 3.960 0.000 0.000 0.260 348 G C -0.087 174.461 174.900 -0.585 0.000 0.977 348 G CA 0.226 45.025 45.100 -0.503 0.000 0.641 348 G HN 0.740 nan 8.290 nan 0.000 0.533 349 H N 0.263 119.136 119.070 -0.330 0.000 2.818 349 H HA 0.453 5.009 4.556 0.000 0.000 0.269 349 H C 1.436 176.629 175.328 -0.225 0.000 1.277 349 H CA 0.239 56.026 56.048 -0.436 0.000 1.290 349 H CB 0.396 29.498 29.762 -1.099 0.000 1.479 349 H HN 1.169 nan 8.280 nan 0.000 0.507 350 G N 2.668 111.433 108.800 -0.058 0.000 2.160 350 G HA2 -0.234 3.726 3.960 0.000 0.000 0.251 350 G HA3 -0.234 3.726 3.960 0.000 0.000 0.251 350 G C 0.645 175.515 174.900 -0.050 0.000 1.008 350 G CA 0.323 45.409 45.100 -0.024 0.000 0.724 350 G HN 0.914 nan 8.290 nan 0.000 0.514 351 G N -1.438 107.306 108.800 -0.093 0.000 3.209 351 G HA2 0.563 4.523 3.960 0.000 0.000 0.236 351 G HA3 0.563 4.523 3.960 0.000 0.000 0.236 351 G C -0.912 173.920 174.900 -0.114 0.000 1.329 351 G CA 0.119 45.161 45.100 -0.096 0.000 1.015 351 G HN 0.247 nan 8.290 nan 0.000 0.571 352 D N 0.720 121.044 120.400 -0.127 0.000 2.417 352 D HA 0.121 4.761 4.640 0.000 0.000 0.250 352 D C -1.064 175.150 176.300 -0.143 0.000 1.166 352 D CA -1.326 52.590 54.000 -0.139 0.000 0.881 352 D CB 2.016 42.711 40.800 -0.175 0.000 1.164 352 D HN -0.018 nan 8.370 nan 0.000 0.467 353 P HA -0.083 nan 4.420 nan 0.000 0.226 353 P C 0.922 178.163 177.300 -0.099 0.000 1.153 353 P CA 0.670 63.695 63.100 -0.125 0.000 0.777 353 P CB 0.220 31.863 31.700 -0.094 0.000 0.794 354 R N -0.335 120.114 120.500 -0.086 0.000 2.316 354 R HA -0.062 4.278 4.340 0.000 0.000 0.202 354 R C 1.695 178.004 176.300 0.014 0.000 1.029 354 R CA 0.801 56.892 56.100 -0.013 0.000 1.018 354 R CB -0.584 29.601 30.300 -0.191 0.000 0.888 354 R HN 0.173 nan 8.270 nan 0.000 0.471 355 D N -0.088 120.269 120.400 -0.072 0.000 2.224 355 D HA -0.082 4.558 4.640 0.000 0.000 0.205 355 D C 1.591 177.942 176.300 0.085 0.000 0.965 355 D CA 0.581 54.589 54.000 0.013 0.000 0.852 355 D CB 0.365 41.140 40.800 -0.041 0.000 0.947 355 D HN -0.086 nan 8.370 nan 0.000 0.494 356 V N 0.254 120.071 119.914 -0.162 0.000 2.307 356 V HA -0.184 3.936 4.120 0.000 0.000 0.245 356 V C 2.365 178.404 176.094 -0.092 0.000 1.045 356 V CA 1.201 63.234 62.300 -0.444 0.000 1.024 356 V CB -0.325 31.130 31.823 -0.614 0.000 0.651 356 V HN 0.264 nan 8.190 nan 0.000 0.449 357 I N -1.213 119.377 120.570 0.033 0.000 2.286 357 I HA -0.280 3.890 4.170 0.000 0.000 0.248 357 I C 2.222 178.463 176.117 0.207 0.000 1.115 357 I CA 1.997 63.351 61.300 0.090 0.000 1.392 357 I CB -0.303 37.753 38.000 0.095 0.000 1.065 357 I HN 0.499 nan 8.210 nan 0.000 0.418 358 W N 1.423 122.834 121.300 0.185 0.000 2.407 358 W HA -0.170 4.490 4.660 -0.000 0.000 0.305 358 W C 2.544 179.236 176.519 0.287 0.000 1.196 358 W CA 1.223 58.736 57.345 0.280 0.000 1.311 358 W CB -0.141 29.448 29.460 0.214 0.000 1.135 358 W HN 0.038 nan 8.180 nan 0.000 0.514 359 Q N 0.005 120.046 119.800 0.402 0.000 2.124 359 Q HA -0.207 4.133 4.340 0.000 0.000 0.202 359 Q C 1.867 177.923 176.000 0.093 0.000 0.977 359 Q CA 1.502 57.435 55.803 0.217 0.000 0.850 359 Q CB -0.554 28.525 28.738 0.568 0.000 0.901 359 Q HN 0.320 nan 8.270 nan 0.000 0.429 360 N N 1.038 119.842 118.700 0.173 0.000 2.120 360 N HA -0.157 4.583 4.740 0.000 0.000 0.188 360 N C 1.584 177.125 175.510 0.051 0.000 1.024 360 N CA 1.231 54.349 53.050 0.113 0.000 0.852 360 N CB -0.156 38.393 38.487 0.103 0.000 1.003 360 N HN 0.058 nan 8.380 nan 0.000 0.424 361 K N 0.510 120.939 120.400 0.049 0.000 2.097 361 K HA 0.022 4.342 4.320 0.000 0.000 0.205 361 K C 1.813 178.501 176.600 0.147 0.000 1.050 361 K CA 0.405 56.761 56.287 0.115 0.000 0.938 361 K CB -0.418 32.157 32.500 0.126 0.000 0.718 361 K HN 0.059 nan 8.250 nan 0.000 0.442 362 L N -0.002 121.121 121.223 -0.168 0.000 2.017 362 L HA -0.104 4.236 4.340 0.000 0.000 0.208 362 L C 1.834 178.537 176.870 -0.279 0.000 1.073 362 L CA 1.543 55.992 54.840 -0.651 0.000 0.745 362 L CB -0.531 40.849 42.059 -1.132 0.000 0.894 362 L HN 0.009 nan 8.230 nan 0.000 0.432 363 V N 0.113 119.934 119.914 -0.155 0.000 2.295 363 V HA -0.286 3.834 4.120 0.000 0.000 0.246 363 V C 2.296 178.378 176.094 -0.020 0.000 1.049 363 V CA 1.950 64.193 62.300 -0.094 0.000 1.024 363 V CB -0.887 30.889 31.823 -0.078 0.000 0.648 363 V HN 0.454 nan 8.190 nan 0.000 0.447 364 D N -1.217 119.205 120.400 0.036 0.000 2.158 364 D HA -0.252 4.388 4.640 0.000 0.000 0.197 364 D C 1.703 178.084 176.300 0.136 0.000 0.995 364 D CA 1.559 55.603 54.000 0.074 0.000 0.846 364 D CB -0.300 40.563 40.800 0.104 0.000 0.941 364 D HN 0.692 nan 8.370 nan 0.000 0.456 365 W N 0.851 122.157 121.300 0.011 0.000 2.418 365 W HA -0.025 4.635 4.660 0.000 0.000 0.292 365 W C 2.296 178.861 176.519 0.076 0.000 1.213 365 W CA 0.984 58.377 57.345 0.080 0.000 1.283 365 W CB -0.181 29.387 29.460 0.179 0.000 1.119 365 W HN -0.143 nan 8.180 nan 0.000 0.542 366 M N -0.383 119.260 119.600 0.071 0.000 2.229 366 M HA -0.159 4.321 4.480 0.000 0.000 0.264 366 M C 1.911 178.189 176.300 -0.036 0.000 1.063 366 M CA 1.500 56.810 55.300 0.017 0.000 1.114 366 M CB -0.582 31.995 32.600 -0.039 0.000 1.387 366 M HN 0.003 nan 8.290 nan 0.000 0.420 367 I N 0.612 121.145 120.570 -0.060 0.000 2.110 367 I HA -0.256 3.914 4.170 0.000 0.000 0.236 367 I C 2.113 178.176 176.117 -0.091 0.000 1.068 367 I CA 1.405 62.662 61.300 -0.071 0.000 1.333 367 I CB -0.350 37.613 38.000 -0.061 0.000 1.054 367 I HN 0.297 nan 8.210 nan 0.000 0.402 368 E N 0.071 120.219 120.200 -0.087 0.000 2.526 368 E HA -0.085 4.265 4.350 0.000 0.000 0.198 368 E C 0.827 177.326 176.600 -0.167 0.000 1.091 368 E CA 0.683 57.025 56.400 -0.097 0.000 0.880 368 E CB -0.515 29.160 29.700 -0.041 0.000 0.873 368 E HN 0.411 nan 8.360 nan 0.000 0.527 369 N N 0.900 119.438 118.700 -0.269 0.000 2.170 369 N HA 0.097 4.837 4.740 0.000 0.000 0.222 369 N C -0.678 174.562 175.510 -0.450 0.000 1.218 369 N CA -0.014 52.817 53.050 -0.365 0.000 0.889 369 N CB 0.447 38.606 38.487 -0.546 0.000 1.083 369 N HN 0.065 nan 8.380 nan 0.000 0.520 370 K N 0.504 120.725 120.400 -0.298 0.000 3.125 370 K HA -0.164 4.156 4.320 0.000 0.000 0.268 370 K C -1.096 175.289 176.600 -0.358 0.000 1.078 370 K CA 0.435 56.561 56.287 -0.267 0.000 0.775 370 K CB -1.869 30.490 32.500 -0.234 0.000 1.253 370 K HN 0.099 nan 8.250 nan 0.000 0.486 371 F N 0.078 119.953 119.950 -0.126 0.000 2.451 371 F HA 0.094 4.621 4.527 0.000 0.000 0.356 371 F C 1.500 177.329 175.800 0.049 0.000 1.178 371 F CA -0.613 57.362 58.000 -0.041 0.000 1.210 371 F CB 0.523 39.478 39.000 -0.076 0.000 1.504 371 F HN 0.156 nan 8.300 nan 0.000 0.598 372 C N 0.205 119.622 119.300 0.195 0.000 2.799 372 C HA 0.145 4.605 4.460 0.000 0.000 0.267 372 C C 0.325 175.569 174.990 0.422 0.000 1.257 372 C CA -0.012 59.181 59.018 0.292 0.000 1.702 372 C CB -0.792 27.087 27.740 0.232 0.000 1.934 372 C HN 0.513 nan 8.230 nan 0.000 0.594 373 D N 1.158 121.756 120.400 0.330 0.000 2.308 373 D HA 0.586 5.226 4.640 0.000 0.000 0.242 373 D C -0.475 175.978 176.300 0.255 0.000 1.059 373 D CA 0.137 54.259 54.000 0.203 0.000 0.830 373 D CB 1.315 42.219 40.800 0.173 0.000 1.161 373 D HN 0.415 nan 8.370 nan 0.000 0.494 374 F N -0.655 119.339 119.950 0.074 0.000 2.741 374 F HA 0.710 5.237 4.527 -0.000 0.000 0.313 374 F C -1.994 173.735 175.800 -0.119 0.000 1.153 374 F CA -1.378 56.691 58.000 0.115 0.000 0.931 374 F CB 1.268 40.380 39.000 0.187 0.000 1.335 374 F HN 0.006 nan 8.300 nan 0.000 0.460 375 F N 1.946 122.282 119.950 0.644 0.000 2.612 375 F HA 0.360 4.887 4.527 0.000 0.000 0.332 375 F C -0.972 175.200 175.800 0.618 0.000 1.167 375 F CA -0.837 57.454 58.000 0.485 0.000 0.970 375 F CB 1.296 40.459 39.000 0.271 0.000 1.234 375 F HN 0.614 nan 8.300 nan 0.000 0.453 376 Y N 3.497 124.129 120.300 0.554 0.000 2.346 376 Y HA 0.114 4.664 4.550 0.000 0.000 0.330 376 Y C -0.494 175.523 175.900 0.196 0.000 1.178 376 Y CA -0.541 57.641 58.100 0.136 0.000 1.331 376 Y CB 0.874 39.327 38.460 -0.012 0.000 1.253 376 Y HN 0.636 nan 8.280 nan 0.000 0.529 377 W N 8.013 128.995 121.300 -0.530 0.000 2.347 377 W HA 0.495 5.155 4.660 0.000 0.000 0.321 377 W C -1.405 174.993 176.519 -0.201 0.000 0.971 377 W CA -0.359 56.876 57.345 -0.183 0.000 1.508 377 W CB 0.438 29.868 29.460 -0.050 0.000 1.299 377 W HN 0.720 nan 8.180 nan 0.000 0.399 378 S N 2.841 118.454 115.700 -0.146 0.000 2.595 378 S HA 0.166 4.636 4.470 0.000 0.000 0.270 378 S C 0.059 174.637 174.600 -0.037 0.000 1.145 378 S CA -0.877 57.128 58.200 -0.325 0.000 0.825 378 S CB 1.242 63.988 63.200 -0.756 0.000 1.107 378 S HN 0.614 nan 8.310 nan 0.000 0.461 379 W N 2.123 123.262 121.300 -0.268 0.000 2.379 379 W HA -0.035 4.625 4.660 -0.000 0.000 0.307 379 W C -0.324 175.953 176.519 -0.404 0.000 1.200 379 W CA 1.265 58.415 57.345 -0.324 0.000 1.297 379 W CB -0.388 28.819 29.460 -0.421 0.000 1.140 379 W HN 0.762 nan 8.180 nan 0.000 0.507 380 N N 1.916 120.338 118.700 -0.465 0.000 2.407 380 N HA -0.063 4.677 4.740 0.000 0.000 0.250 380 N C -1.617 173.473 175.510 -0.700 0.000 1.236 380 N CA -0.152 52.446 53.050 -0.755 0.000 0.879 380 N CB 0.076 38.084 38.487 -0.799 0.000 1.088 380 N HN 0.071 nan 8.380 nan 0.000 0.450 381 P HA -0.024 nan 4.420 nan 0.000 0.228 381 P C -0.230 176.951 177.300 -0.197 0.000 1.166 381 P CA 0.675 63.439 63.100 -0.559 0.000 0.812 381 P CB 0.095 31.329 31.700 -0.777 0.000 0.857 382 D N 0.536 120.867 120.400 -0.116 0.000 2.948 382 D HA -0.001 4.639 4.640 0.000 0.000 0.241 382 D C -0.248 176.323 176.300 0.452 0.000 1.198 382 D CA -0.009 54.143 54.000 0.253 0.000 0.926 382 D CB -0.833 40.272 40.800 0.509 0.000 1.151 382 D HN -0.077 nan 8.370 nan 0.000 0.441 383 S N -0.611 115.301 115.700 0.353 0.000 2.601 383 S HA 0.507 4.977 4.470 0.000 0.000 0.312 383 S C 1.541 176.279 174.600 0.230 0.000 1.107 383 S CA -0.303 58.140 58.200 0.405 0.000 1.129 383 S CB 0.856 64.345 63.200 0.481 0.000 0.982 383 S HN 0.278 nan 8.310 nan 0.000 0.469 384 G N 3.859 112.765 108.800 0.177 0.000 2.649 384 G HA2 -0.316 3.644 3.960 0.000 0.000 0.220 384 G HA3 -0.316 3.644 3.960 0.000 0.000 0.220 384 G C 0.951 175.882 174.900 0.052 0.000 1.189 384 G CA 1.648 46.807 45.100 0.098 0.000 0.777 384 G HN 0.839 nan 8.290 nan 0.000 0.602 385 D N -0.951 119.458 120.400 0.015 0.000 2.339 385 D HA 0.035 4.675 4.640 0.000 0.000 0.217 385 D C 1.869 178.149 176.300 -0.034 0.000 1.050 385 D CA 1.458 55.432 54.000 -0.043 0.000 0.856 385 D CB -0.296 40.427 40.800 -0.127 0.000 0.922 385 D HN 0.484 nan 8.370 nan 0.000 0.518 386 T N -4.931 109.654 114.554 0.052 0.000 2.993 386 T HA 0.435 4.785 4.350 0.000 0.000 0.260 386 T C 1.248 176.030 174.700 0.136 0.000 0.939 386 T CA 0.358 62.511 62.100 0.089 0.000 0.886 386 T CB 0.438 69.416 68.868 0.183 0.000 1.209 386 T HN 0.378 nan 8.240 nan 0.000 0.518 387 G N 0.572 109.460 108.800 0.147 0.000 2.601 387 G HA2 0.297 4.257 3.960 0.000 0.000 0.261 387 G HA3 0.297 4.257 3.960 0.000 0.000 0.261 387 G C 0.146 175.128 174.900 0.138 0.000 1.289 387 G CA -0.289 44.899 45.100 0.146 0.000 0.920 387 G HN 1.569 nan 8.290 nan 0.000 0.571 388 G N -2.973 105.907 108.800 0.132 0.000 2.650 388 G HA2 0.622 4.582 3.960 0.000 0.000 0.310 388 G HA3 0.622 4.582 3.960 0.000 0.000 0.310 388 G C 0.913 175.900 174.900 0.145 0.000 1.270 388 G CA 0.127 45.287 45.100 0.101 0.000 0.810 388 G HN 1.000 nan 8.290 nan 0.000 0.493 389 I N 0.222 120.800 120.570 0.013 0.000 2.286 389 I HA 0.070 4.241 4.170 0.000 0.000 0.245 389 I C 0.979 176.905 176.117 -0.318 0.000 1.104 389 I CA 0.813 62.086 61.300 -0.045 0.000 1.397 389 I CB -0.238 37.783 38.000 0.034 0.000 1.072 389 I HN 0.039 nan 8.210 nan 0.000 0.417 390 L N 0.848 121.635 121.223 -0.726 0.000 2.453 390 L HA 0.114 4.454 4.340 0.000 0.000 0.261 390 L C 0.358 176.794 176.870 -0.724 0.000 1.179 390 L CA -0.015 54.313 54.840 -0.854 0.000 0.813 390 L CB 0.399 41.758 42.059 -1.166 0.000 1.110 390 L HN 0.210 nan 8.230 nan 0.000 0.466 391 Q N 0.251 119.569 119.800 -0.802 0.000 2.185 391 Q HA 0.074 4.414 4.340 0.000 0.000 0.225 391 Q C 0.181 175.829 176.000 -0.586 0.000 0.983 391 Q CA -0.891 54.415 55.803 -0.828 0.000 0.950 391 Q CB 0.913 29.009 28.738 -1.069 0.000 1.176 391 Q HN 0.488 nan 8.270 nan 0.000 0.510 392 D N 1.113 121.285 120.400 -0.380 0.000 2.315 392 D HA -0.162 4.478 4.640 0.000 0.000 0.211 392 D C 0.936 177.143 176.300 -0.155 0.000 0.977 392 D CA 1.218 55.068 54.000 -0.250 0.000 0.894 392 D CB -0.146 40.612 40.800 -0.069 0.000 0.910 392 D HN 0.534 nan 8.370 nan 0.000 0.490 393 D N -1.528 118.763 120.400 -0.181 0.000 2.363 393 D HA -0.163 4.477 4.640 0.000 0.000 0.226 393 D C 0.351 176.683 176.300 0.053 0.000 1.020 393 D CA -0.160 53.815 54.000 -0.041 0.000 0.892 393 D CB -0.741 39.997 40.800 -0.103 0.000 0.900 393 D HN 0.242 nan 8.370 nan 0.000 0.531 394 W N -0.655 120.503 121.300 -0.238 0.000 4.233 394 W HA -0.289 4.371 4.660 -0.000 0.000 0.328 394 W C 0.736 177.067 176.519 -0.313 0.000 1.212 394 W CA 1.050 58.209 57.345 -0.310 0.000 0.752 394 W CB -2.244 27.051 29.460 -0.276 0.000 2.277 394 W HN 0.137 nan 8.180 nan 0.000 1.465 395 T N -3.632 110.825 114.554 -0.161 0.000 3.313 395 T HA 0.069 4.419 4.350 0.000 0.000 0.266 395 T C 0.945 175.508 174.700 -0.228 0.000 0.987 395 T CA 0.847 62.858 62.100 -0.148 0.000 1.086 395 T CB 0.287 69.101 68.868 -0.090 0.000 1.159 395 T HN -0.004 nan 8.240 nan 0.000 0.450 396 T N 2.505 116.886 114.554 -0.289 0.000 2.928 396 T HA 0.752 5.102 4.350 0.000 0.000 0.284 396 T C 0.223 174.653 174.700 -0.451 0.000 1.008 396 T CA -0.984 60.925 62.100 -0.318 0.000 1.057 396 T CB 0.818 69.510 68.868 -0.292 0.000 1.018 396 T HN 0.471 nan 8.240 nan 0.000 0.493 397 I N -2.161 118.177 120.570 -0.386 0.000 2.924 397 I HA 0.615 4.785 4.170 0.000 0.000 0.316 397 I C -0.966 174.949 176.117 -0.337 0.000 1.014 397 I CA -1.845 59.221 61.300 -0.390 0.000 1.106 397 I CB 1.266 39.103 38.000 -0.272 0.000 1.311 397 I HN 0.673 nan 8.210 nan 0.000 0.502 398 W N 2.469 123.674 121.300 -0.158 0.000 2.433 398 W HA 0.274 4.935 4.660 0.001 0.000 0.331 398 W C 1.211 177.716 176.519 -0.024 0.000 1.110 398 W CA -0.294 56.975 57.345 -0.127 0.000 1.450 398 W CB 0.859 30.263 29.460 -0.094 0.000 1.348 398 W HN 0.642 nan 8.180 nan 0.000 0.415 399 E N 1.915 122.244 120.200 0.215 0.000 2.070 399 E HA -0.297 4.053 4.350 0.000 0.000 0.197 399 E C 1.915 178.644 176.600 0.214 0.000 1.004 399 E CA 2.294 58.808 56.400 0.189 0.000 0.805 399 E CB -0.055 29.724 29.700 0.132 0.000 0.744 399 E HN 0.574 nan 8.360 nan 0.000 0.451 400 D N -0.036 120.508 120.400 0.239 0.000 2.117 400 D HA -0.194 4.446 4.640 0.000 0.000 0.197 400 D C 1.846 178.088 176.300 -0.096 0.000 0.987 400 D CA 1.364 55.479 54.000 0.191 0.000 0.829 400 D CB -0.492 40.529 40.800 0.368 0.000 0.961 400 D HN 0.187 nan 8.370 nan 0.000 0.460 401 K N -0.754 119.535 120.400 -0.186 0.000 2.057 401 K HA -0.205 4.115 4.320 0.000 0.000 0.206 401 K C 2.318 178.697 176.600 -0.369 0.000 1.050 401 K CA 0.811 56.692 56.287 -0.677 0.000 0.935 401 K CB -0.377 31.972 32.500 -0.251 0.000 0.715 401 K HN 0.208 nan 8.250 nan 0.000 0.439 402 Y N 1.983 122.169 120.300 -0.189 0.000 2.181 402 Y HA -0.186 4.364 4.550 0.000 0.000 0.288 402 Y C 1.766 177.576 175.900 -0.150 0.000 1.146 402 Y CA 1.799 59.815 58.100 -0.139 0.000 1.164 402 Y CB -0.334 38.111 38.460 -0.025 0.000 0.982 402 Y HN 0.173 nan 8.280 nan 0.000 0.515 403 N N 0.754 119.333 118.700 -0.201 0.000 2.223 403 N HA -0.200 4.540 4.740 0.000 0.000 0.185 403 N C 1.561 176.897 175.510 -0.291 0.000 1.016 403 N CA 1.471 54.364 53.050 -0.262 0.000 0.863 403 N CB -0.697 37.766 38.487 -0.040 0.000 0.983 403 N HN 0.530 nan 8.380 nan 0.000 0.429 404 N N 0.721 119.255 118.700 -0.278 0.000 2.142 404 N HA -0.091 4.649 4.740 0.000 0.000 0.186 404 N C 1.572 176.910 175.510 -0.287 0.000 1.023 404 N CA 0.562 53.480 53.050 -0.220 0.000 0.852 404 N CB -0.322 38.049 38.487 -0.193 0.000 0.998 404 N HN 0.082 nan 8.380 nan 0.000 0.424 405 L N 1.029 122.012 121.223 -0.399 0.000 2.201 405 L HA 0.023 4.363 4.340 0.000 0.000 0.212 405 L C 2.015 178.613 176.870 -0.454 0.000 1.105 405 L CA 1.595 56.187 54.840 -0.413 0.000 0.775 405 L CB -0.581 41.192 42.059 -0.477 0.000 0.913 405 L HN 0.162 nan 8.230 nan 0.000 0.440 406 K N -0.817 119.238 120.400 -0.575 0.000 2.283 406 K HA -0.134 4.186 4.320 0.000 0.000 0.202 406 K C 2.144 178.536 176.600 -0.347 0.000 1.048 406 K CA 0.800 56.758 56.287 -0.548 0.000 0.948 406 K CB 0.024 32.111 32.500 -0.689 0.000 0.742 406 K HN 0.329 nan 8.250 nan 0.000 0.458 407 R N 0.193 120.524 120.500 -0.282 0.000 2.115 407 R HA -0.124 4.216 4.340 0.000 0.000 0.230 407 R C 2.227 178.406 176.300 -0.201 0.000 1.111 407 R CA 0.984 56.969 56.100 -0.191 0.000 0.976 407 R CB -0.190 30.026 30.300 -0.139 0.000 0.870 407 R HN 0.180 nan 8.270 nan 0.000 0.445 408 L N -0.025 121.040 121.223 -0.264 0.000 2.179 408 L HA 0.011 4.351 4.340 0.000 0.000 0.208 408 L C 1.853 178.510 176.870 -0.355 0.000 1.096 408 L CA 1.535 56.211 54.840 -0.274 0.000 0.779 408 L CB -0.084 41.776 42.059 -0.332 0.000 0.922 408 L HN 0.052 nan 8.230 nan 0.000 0.443 409 M N -0.887 118.433 119.600 -0.467 0.000 2.236 409 M HA 0.083 4.563 4.480 0.000 0.000 0.266 409 M C 0.066 176.222 176.300 -0.239 0.000 1.070 409 M CA 0.891 55.797 55.300 -0.656 0.000 1.137 409 M CB -0.304 31.927 32.600 -0.613 0.000 1.378 409 M HN 0.281 nan 8.290 nan 0.000 0.426 410 D N 0.000 120.288 120.400 -0.187 0.000 6.856 410 D HA 0.000 4.640 4.640 0.000 0.000 0.175 410 D CA 0.000 53.941 54.000 -0.098 0.000 0.868 410 D CB 0.000 40.772 40.800 -0.046 0.000 0.688 410 D HN 0.000 nan 8.370 nan 0.000 0.683