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 1p2n_1_A DATA FIRST_RESID 1 DATA SEQUENCE cGVPAIQPVL SXXXXIVNGE EAVPGSWPWQ VSLQDKTGFH FcGGSLINEN DATA SEQUENCE WVVTAAHcGV TTSDVVVAGE FDQGSSSEKI QKLKIAKVFK NSKYNSLTIN DATA SEQUENCE NDITLLKLST AASFSQTVSA VcLPSASDDF AAGTTcVTTG WGLTRYXXAN DATA SEQUENCE TPDRLQQASL PLLSNTNcKK YWGTKIKDAM IcAGASGVSS cMGDSGGPLV DATA SEQUENCE cKKNGAWTLV GIVSWGSSTc STSTPGVYAR VTALVNWVQQ TLAAN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 c HA 0.000 nan 4.570 nan 0.000 0.325 1 c C 0.000 174.158 174.090 0.114 0.000 1.270 1 c CA 0.000 56.403 56.329 0.123 0.000 1.963 1 c CB 0.000 42.553 42.510 0.072 0.000 2.134 2 G N 0.156 109.016 108.800 0.100 0.000 2.175 2 G HA2 -0.105 3.857 3.960 0.004 0.000 0.265 2 G HA3 -0.105 3.857 3.960 0.004 0.000 0.265 2 G C -0.137 175.015 174.900 0.420 0.000 0.979 2 G CA 0.572 45.763 45.100 0.152 0.000 0.663 2 G HN 1.998 nan 8.290 nan 0.000 0.533 3 V N 1.786 121.921 119.914 0.369 0.000 2.305 3 V HA 0.391 4.513 4.120 0.004 0.000 0.275 3 V C -1.848 174.397 176.094 0.251 0.000 1.020 3 V CA -1.500 60.981 62.300 0.300 0.000 0.811 3 V CB 1.650 33.570 31.823 0.162 0.000 1.031 3 V HN 0.142 nan 8.190 nan 0.000 0.439 4 P HA 0.243 nan 4.420 nan 0.000 0.271 4 P C 0.822 178.103 177.300 -0.031 0.000 1.216 4 P CA -0.089 63.012 63.100 0.002 0.000 0.771 4 P CB 1.281 32.859 31.700 -0.204 0.000 0.864 5 A N 3.966 126.751 122.820 -0.059 0.000 2.015 5 A HA -0.036 4.287 4.320 0.004 0.000 0.219 5 A C 0.933 178.464 177.584 -0.088 0.000 1.163 5 A CA 1.042 53.048 52.037 -0.051 0.000 0.646 5 A CB -0.645 18.326 19.000 -0.048 0.000 0.806 5 A HN 0.560 nan 8.150 nan 0.000 0.448 6 I N 1.059 121.539 120.570 -0.151 0.000 2.354 6 I HA 0.152 4.325 4.170 0.004 0.000 0.286 6 I C -0.621 175.348 176.117 -0.246 0.000 1.007 6 I CA -0.685 60.503 61.300 -0.187 0.000 1.167 6 I CB 1.384 39.248 38.000 -0.226 0.000 1.320 6 I HN 0.150 nan 8.210 nan 0.000 0.458 7 Q N 7.770 127.459 119.800 -0.184 0.000 2.311 7 Q HA 0.209 4.551 4.340 0.004 0.000 0.272 7 Q C -2.118 173.708 176.000 -0.291 0.000 1.012 7 Q CA -1.310 54.380 55.803 -0.188 0.000 0.891 7 Q CB 0.588 29.274 28.738 -0.087 0.000 1.201 7 Q HN 0.362 nan 8.270 nan 0.000 0.391 8 P HA 0.172 nan 4.420 nan 0.000 0.274 8 P C -0.697 176.478 177.300 -0.208 0.000 1.237 8 P CA -0.341 62.439 63.100 -0.533 0.000 0.793 8 P CB 0.926 31.948 31.700 -1.130 0.000 0.977 9 V N 3.271 123.107 119.914 -0.130 0.000 2.376 9 V HA 0.299 4.421 4.120 0.004 0.000 0.287 9 V C 0.313 176.426 176.094 0.031 0.000 1.015 9 V CA -0.473 61.808 62.300 -0.032 0.000 0.834 9 V CB 1.061 32.858 31.823 -0.043 0.000 1.001 9 V HN 0.378 nan 8.190 nan 0.000 0.428 10 L N 3.976 125.246 121.223 0.078 0.000 2.325 10 L HA 0.839 5.182 4.340 0.004 0.000 0.278 10 L C 0.384 177.298 176.870 0.073 0.000 1.023 10 L CA 0.022 54.926 54.840 0.106 0.000 0.811 10 L CB 1.822 43.982 42.059 0.169 0.000 1.249 10 L HN 0.845 nan 8.230 nan 0.000 0.431 17 V N 6.450 126.374 119.914 0.017 0.000 2.498 17 V HA 0.309 4.432 4.120 0.004 0.000 0.279 17 V C 0.785 176.885 176.094 0.011 0.000 1.048 17 V CA -0.086 62.229 62.300 0.024 0.000 0.967 17 V CB 1.060 32.906 31.823 0.039 0.000 0.988 17 V HN 0.958 nan 8.190 nan 0.000 0.473 18 N N 2.535 121.241 118.700 0.010 0.000 2.776 18 N HA -0.144 4.598 4.740 0.004 0.000 0.250 18 N C 0.431 175.941 175.510 -0.000 0.000 1.112 18 N CA 1.177 54.230 53.050 0.006 0.000 0.733 18 N CB -1.028 37.463 38.487 0.007 0.000 1.097 18 N HN 0.927 nan 8.380 nan 0.000 0.558 19 G N -0.117 108.678 108.800 -0.008 0.000 2.574 19 G HA2 0.607 4.569 3.960 0.004 0.000 0.248 19 G HA3 0.607 4.569 3.960 0.004 0.000 0.248 19 G C -0.090 174.804 174.900 -0.009 0.000 1.422 19 G CA -0.077 45.013 45.100 -0.017 0.000 1.051 19 G HN 0.371 nan 8.290 nan 0.000 0.560 20 E N -1.407 118.787 120.200 -0.010 0.000 2.408 20 E HA 0.405 4.758 4.350 0.004 0.000 0.275 20 E C -1.065 175.542 176.600 0.011 0.000 0.935 20 E CA -0.835 55.569 56.400 0.007 0.000 0.775 20 E CB 1.929 31.642 29.700 0.022 0.000 1.277 20 E HN 0.419 nan 8.360 nan 0.000 0.455 21 E N 0.731 120.950 120.200 0.031 0.000 2.384 21 E HA 0.299 4.651 4.350 0.004 0.000 0.266 21 E C -0.772 175.894 176.600 0.110 0.000 1.012 21 E CA -0.181 56.259 56.400 0.068 0.000 0.901 21 E CB 0.741 30.503 29.700 0.102 0.000 0.967 21 E HN 0.544 nan 8.360 nan 0.000 0.435 22 A N 3.567 126.489 122.820 0.170 0.000 2.286 22 A HA 0.330 4.653 4.320 0.004 0.000 0.286 22 A C -0.432 177.198 177.584 0.076 0.000 1.097 22 A CA -0.707 51.431 52.037 0.167 0.000 0.821 22 A CB 1.013 20.173 19.000 0.266 0.000 1.076 22 A HN 0.502 nan 8.150 nan 0.000 0.490 23 V N 2.791 122.642 119.914 -0.105 0.000 2.585 23 V HA 0.131 4.254 4.120 0.004 0.000 0.296 23 V C -2.034 173.814 176.094 -0.411 0.000 1.035 23 V CA -0.775 61.373 62.300 -0.254 0.000 1.084 23 V CB 0.570 32.235 31.823 -0.263 0.000 0.953 23 V HN 0.735 nan 8.190 nan 0.000 0.483 24 P HA 0.105 nan 4.420 nan 0.000 0.260 24 P C 0.947 177.982 177.300 -0.441 0.000 1.172 24 P CA 1.539 64.078 63.100 -0.936 0.000 0.760 24 P CB 0.304 31.365 31.700 -1.066 0.000 0.773 25 G N 3.024 111.660 108.800 -0.273 0.000 2.168 25 G HA2 -0.326 3.637 3.960 0.004 0.000 0.263 25 G HA3 -0.326 3.637 3.960 0.004 0.000 0.263 25 G C 1.091 175.780 174.900 -0.351 0.000 0.977 25 G CA 0.614 45.577 45.100 -0.229 0.000 0.659 25 G HN 0.597 nan 8.290 nan 0.000 0.533 26 S N -1.820 113.589 115.700 -0.485 0.000 2.561 26 S HA 0.166 4.638 4.470 0.004 0.000 0.225 26 S C 0.660 174.554 174.600 -1.178 0.000 0.977 26 S CA 0.684 58.416 58.200 -0.780 0.000 0.926 26 S CB -0.256 62.417 63.200 -0.878 0.000 0.769 26 S HN 0.661 nan 8.310 nan 0.000 0.533 27 W N 2.092 123.020 121.300 -0.619 0.000 1.890 27 W HA 0.413 5.075 4.660 0.004 0.000 0.293 27 W C -2.079 173.820 176.519 -1.033 0.000 0.895 27 W CA -2.141 54.557 57.345 -1.078 0.000 1.968 27 W CB 1.037 30.011 29.460 -0.810 0.000 2.198 27 W HN 0.059 nan 8.180 nan 0.000 0.401 28 P HA -0.224 nan 4.420 nan 0.000 0.222 28 P C 0.838 177.998 177.300 -0.234 0.000 1.142 28 P CA 1.810 64.671 63.100 -0.397 0.000 0.788 28 P CB 0.047 31.565 31.700 -0.304 0.000 0.767 29 W N -0.263 121.038 121.300 0.002 0.000 2.942 29 W HA 0.333 4.995 4.660 0.004 0.000 0.263 29 W C 0.789 177.339 176.519 0.052 0.000 1.296 29 W CA -0.475 56.873 57.345 0.005 0.000 1.504 29 W CB -1.527 27.948 29.460 0.026 0.000 1.096 29 W HN -0.145 nan 8.180 nan 0.000 0.639 30 Q N 3.016 122.804 119.800 -0.019 0.000 2.271 30 Q HA 0.293 4.635 4.340 0.004 0.000 0.273 30 Q C -0.192 175.924 176.000 0.194 0.000 1.051 30 Q CA -0.045 55.811 55.803 0.088 0.000 0.901 30 Q CB 0.846 29.530 28.738 -0.091 0.000 1.174 30 Q HN 0.254 nan 8.270 nan 0.000 0.385 31 V N 0.906 120.966 119.914 0.244 0.000 3.046 31 V HA 0.827 4.949 4.120 0.004 0.000 0.316 31 V C -0.555 175.717 176.094 0.296 0.000 1.104 31 V CA -0.830 61.614 62.300 0.239 0.000 1.006 31 V CB 2.009 33.923 31.823 0.152 0.000 1.058 31 V HN 0.696 nan 8.190 nan 0.000 0.440 32 S N 2.093 117.884 115.700 0.151 0.000 2.449 32 S HA 0.697 5.170 4.470 0.004 0.000 0.310 32 S C -0.724 173.808 174.600 -0.114 0.000 1.096 32 S CA -0.715 57.518 58.200 0.055 0.000 1.095 32 S CB 0.513 63.567 63.200 -0.244 0.000 1.007 32 S HN 0.750 nan 8.310 nan 0.000 0.474 33 L N 5.052 126.068 121.223 -0.345 0.000 2.264 33 L HA 0.510 4.852 4.340 0.004 0.000 0.289 33 L C 0.126 176.613 176.870 -0.638 0.000 1.044 33 L CA -0.404 54.129 54.840 -0.512 0.000 0.807 33 L CB 1.160 42.745 42.059 -0.789 0.000 1.192 33 L HN 0.665 nan 8.230 nan 0.000 0.425 34 Q N 1.341 121.067 119.800 -0.123 0.000 2.433 34 Q HA 0.329 4.672 4.340 0.004 0.000 0.279 34 Q C -1.137 175.094 176.000 0.384 0.000 1.105 34 Q CA -1.078 54.813 55.803 0.147 0.000 0.815 34 Q CB 2.708 31.470 28.738 0.041 0.000 1.403 34 Q HN 0.629 nan 8.270 nan 0.000 0.435 35 D N -0.067 120.567 120.400 0.390 0.000 2.447 35 D HA -0.009 4.634 4.640 0.004 0.000 0.265 35 D C 0.676 177.055 176.300 0.133 0.000 1.250 35 D CA -0.441 53.685 54.000 0.210 0.000 1.046 35 D CB 0.544 41.411 40.800 0.111 0.000 1.095 35 D HN 0.600 nan 8.370 nan 0.000 0.555 36 K N -1.668 118.775 120.400 0.072 0.000 2.360 36 K HA -0.165 4.158 4.320 0.004 0.000 0.201 36 K C 1.345 177.975 176.600 0.050 0.000 1.046 36 K CA 1.642 57.958 56.287 0.048 0.000 0.940 36 K CB -0.707 31.806 32.500 0.021 0.000 0.748 36 K HN 0.530 nan 8.250 nan 0.000 0.465 37 T N -3.748 110.848 114.554 0.070 0.000 3.060 37 T HA 0.275 4.627 4.350 0.004 0.000 0.249 37 T C 1.328 176.081 174.700 0.088 0.000 1.079 37 T CA 0.262 62.403 62.100 0.068 0.000 1.013 37 T CB 0.377 69.285 68.868 0.066 0.000 0.975 37 T HN 0.474 nan 8.240 nan 0.000 0.518 38 G N 0.920 109.785 108.800 0.108 0.000 2.148 38 G HA2 -0.170 3.792 3.960 0.004 0.000 0.203 38 G HA3 -0.170 3.792 3.960 0.004 0.000 0.203 38 G C -0.250 174.717 174.900 0.112 0.000 0.993 38 G CA -0.231 44.916 45.100 0.077 0.000 0.661 38 G HN 0.608 nan 8.290 nan 0.000 0.518 39 F N 2.749 122.733 119.950 0.056 0.000 2.444 39 F HA 0.602 5.130 4.527 0.002 0.000 0.360 39 F C 0.869 176.762 175.800 0.155 0.000 1.106 39 F CA -1.023 57.029 58.000 0.087 0.000 1.170 39 F CB 0.404 39.452 39.000 0.080 0.000 1.113 39 F HN 0.296 nan 8.300 nan 0.000 0.521 40 H N 6.986 125.719 119.070 -0.561 0.000 2.899 40 H HA 0.159 4.717 4.556 0.004 0.000 0.303 40 H C 0.108 175.241 175.328 -0.326 0.000 1.042 40 H CA 0.253 56.045 56.048 -0.427 0.000 1.479 40 H CB 0.307 29.778 29.762 -0.484 0.000 1.493 40 H HN 0.614 nan 8.280 nan 0.000 0.534 41 F N 1.249 120.883 119.950 -0.527 0.000 2.789 41 F HA 0.436 4.965 4.527 0.003 0.000 0.320 41 F C -0.333 175.279 175.800 -0.312 0.000 1.079 41 F CA -0.770 57.095 58.000 -0.226 0.000 1.205 41 F CB -0.084 38.942 39.000 0.044 0.000 1.046 41 F HN 0.421 nan 8.300 nan 0.000 0.586 42 c N 0.294 118.213 118.600 -1.136 0.000 3.312 42 c HA 0.754 5.326 4.570 0.004 0.000 0.332 42 c C 0.536 174.317 174.090 -0.516 0.000 1.340 42 c CA -0.589 55.358 56.329 -0.637 0.000 1.265 42 c CB 1.199 43.423 42.510 -0.475 0.000 1.563 42 c HN 0.687 nan 8.230 nan 0.000 0.471 43 G N -0.190 108.545 108.800 -0.108 0.000 2.601 43 G HA2 0.844 4.807 3.960 0.004 0.000 0.317 43 G HA3 0.844 4.807 3.960 0.004 0.000 0.317 43 G C -0.365 174.546 174.900 0.017 0.000 1.246 43 G CA 0.152 45.303 45.100 0.084 0.000 1.012 43 G HN 1.445 nan 8.290 nan 0.000 0.494 44 G N -1.778 107.077 108.800 0.091 0.000 2.559 44 G HA2 0.531 4.494 3.960 0.004 0.000 0.291 44 G HA3 0.531 4.494 3.960 0.004 0.000 0.291 44 G C -1.433 173.561 174.900 0.157 0.000 1.424 44 G CA -0.297 44.858 45.100 0.092 0.000 0.786 44 G HN 0.870 nan 8.290 nan 0.000 0.485 45 S N -0.433 115.369 115.700 0.169 0.000 2.594 45 S HA 0.528 5.000 4.470 0.004 0.000 0.296 45 S C -0.328 174.405 174.600 0.223 0.000 1.124 45 S CA -0.493 57.846 58.200 0.230 0.000 1.011 45 S CB 1.449 64.750 63.200 0.168 0.000 1.016 45 S HN 0.557 nan 8.310 nan 0.000 0.485 46 L N 3.852 125.241 121.223 0.278 0.000 2.410 46 L HA 0.349 4.691 4.340 0.004 0.000 0.273 46 L C 1.220 178.245 176.870 0.258 0.000 1.152 46 L CA -0.012 54.998 54.840 0.283 0.000 0.855 46 L CB 0.399 42.639 42.059 0.301 0.000 1.129 46 L HN 0.776 nan 8.230 nan 0.000 0.463 47 I N -0.435 120.288 120.570 0.255 0.000 4.057 47 I HA 0.329 4.501 4.170 0.004 0.000 0.334 47 I C -0.011 176.247 176.117 0.235 0.000 1.308 47 I CA -0.217 61.193 61.300 0.182 0.000 1.125 47 I CB 0.175 38.239 38.000 0.106 0.000 1.034 47 I HN 0.754 nan 8.210 nan 0.000 0.401 48 N N -0.401 118.513 118.700 0.357 0.000 3.465 48 N HA 0.056 4.798 4.740 0.004 0.000 0.244 48 N C -0.276 175.418 175.510 0.307 0.000 1.454 48 N CA -0.584 52.670 53.050 0.339 0.000 0.865 48 N CB 0.526 39.120 38.487 0.177 0.000 1.439 48 N HN -0.136 nan 8.380 nan 0.000 0.480 49 E N -0.698 119.416 120.200 -0.143 0.000 2.265 49 E HA 0.029 4.381 4.350 0.004 0.000 0.196 49 E C 0.231 176.827 176.600 -0.006 0.000 0.996 49 E CA 1.148 57.375 56.400 -0.288 0.000 0.832 49 E CB -0.208 29.176 29.700 -0.527 0.000 0.756 49 E HN 0.470 nan 8.360 nan 0.000 0.491 50 N N -1.310 117.440 118.700 0.083 0.000 2.171 50 N HA 0.067 4.809 4.740 0.004 0.000 0.212 50 N C -0.835 174.568 175.510 -0.178 0.000 1.184 50 N CA 0.101 53.133 53.050 -0.031 0.000 0.888 50 N CB 0.621 39.073 38.487 -0.058 0.000 1.038 50 N HN 0.067 nan 8.380 nan 0.000 0.517 51 W N 0.625 121.961 121.300 0.059 0.000 2.915 51 W HA 0.558 5.220 4.660 0.004 0.000 0.337 51 W C -0.575 176.004 176.519 0.100 0.000 1.102 51 W CA -0.553 56.830 57.345 0.063 0.000 1.224 51 W CB 1.278 30.744 29.460 0.010 0.000 1.416 51 W HN -0.433 nan 8.180 nan 0.000 0.503 52 V N 3.224 123.337 119.914 0.332 0.000 2.604 52 V HA 0.581 4.703 4.120 0.004 0.000 0.305 52 V C -0.928 175.319 176.094 0.255 0.000 1.043 52 V CA -1.191 61.259 62.300 0.250 0.000 0.888 52 V CB 1.879 33.807 31.823 0.175 0.000 0.995 52 V HN 0.336 nan 8.190 nan 0.000 0.429 53 V N 4.341 124.378 119.914 0.205 0.000 2.513 53 V HA 0.856 4.978 4.120 0.004 0.000 0.299 53 V C -0.060 176.116 176.094 0.138 0.000 1.035 53 V CA 0.509 62.923 62.300 0.190 0.000 0.889 53 V CB 1.940 33.859 31.823 0.160 0.000 0.988 53 V HN 1.109 nan 8.190 nan 0.000 0.440 54 T N 4.354 118.980 114.554 0.120 0.000 2.618 54 T HA 0.768 5.121 4.350 0.004 0.000 0.293 54 T C -0.633 174.070 174.700 0.006 0.000 1.093 54 T CA 0.118 62.248 62.100 0.049 0.000 1.061 54 T CB 1.550 70.429 68.868 0.018 0.000 1.498 54 T HN 1.257 nan 8.240 nan 0.000 0.494 55 A N 0.356 123.122 122.820 -0.091 0.000 2.304 55 A HA 0.743 5.066 4.320 0.004 0.000 0.301 55 A C 1.429 178.849 177.584 -0.274 0.000 1.132 55 A CA 0.236 52.163 52.037 -0.184 0.000 0.819 55 A CB 0.366 19.169 19.000 -0.328 0.000 1.094 55 A HN 1.175 nan 8.150 nan 0.000 0.492 56 A N 0.942 123.555 122.820 -0.345 0.000 1.930 56 A HA -0.124 4.198 4.320 0.004 0.000 0.217 56 A C 1.763 179.033 177.584 -0.522 0.000 1.175 56 A CA 1.680 53.413 52.037 -0.506 0.000 0.627 56 A CB -0.988 17.456 19.000 -0.928 0.000 0.815 56 A HN 1.079 nan 8.150 nan 0.000 0.443 57 H N -1.779 117.024 119.070 -0.444 0.000 2.545 57 H HA -0.059 4.499 4.556 0.004 0.000 0.282 57 H C 1.684 176.998 175.328 -0.022 0.000 1.020 57 H CA 1.261 57.206 56.048 -0.172 0.000 1.243 57 H CB -0.795 28.962 29.762 -0.007 0.000 1.377 57 H HN 0.406 nan 8.280 nan 0.000 0.581 58 c N 1.108 119.488 118.600 -0.367 0.000 2.437 58 c HA 0.107 4.680 4.570 0.004 0.000 0.283 58 c C 2.047 176.192 174.090 0.091 0.000 1.424 58 c CA 0.923 57.213 56.329 -0.065 0.000 1.782 58 c CB -1.251 41.223 42.510 -0.059 0.000 1.833 58 c HN 0.919 nan 8.230 nan 0.000 0.532 59 G N 0.993 109.796 108.800 0.006 0.000 2.305 59 G HA2 -0.227 3.736 3.960 0.004 0.000 0.287 59 G HA3 -0.227 3.736 3.960 0.004 0.000 0.287 59 G C 0.099 175.006 174.900 0.013 0.000 1.036 59 G CA 0.368 45.469 45.100 0.002 0.000 0.887 59 G HN 0.440 nan 8.290 nan 0.000 0.505 60 V N 0.698 120.674 119.914 0.103 0.000 2.788 60 V HA 0.502 4.624 4.120 0.004 0.000 0.307 60 V C 1.217 177.346 176.094 0.058 0.000 1.069 60 V CA 0.897 63.290 62.300 0.155 0.000 1.173 60 V CB 1.031 32.973 31.823 0.199 0.000 0.925 60 V HN 0.996 nan 8.190 nan 0.000 0.492 61 T N -0.573 114.005 114.554 0.040 0.000 2.864 61 T HA 0.334 4.687 4.350 0.004 0.000 0.289 61 T C 0.906 175.616 174.700 0.016 0.000 1.082 61 T CA 0.078 62.181 62.100 0.004 0.000 1.009 61 T CB 1.605 70.455 68.868 -0.029 0.000 1.234 61 T HN 0.763 nan 8.240 nan 0.000 0.526 62 T N -1.290 113.260 114.554 -0.007 0.000 3.163 62 T HA 0.036 4.388 4.350 0.004 0.000 0.260 62 T C 1.616 176.317 174.700 0.001 0.000 1.156 62 T CA 0.769 62.865 62.100 -0.007 0.000 1.072 62 T CB -0.624 68.228 68.868 -0.026 0.000 0.937 62 T HN 0.463 nan 8.240 nan 0.000 0.528 63 S N 1.034 116.735 115.700 0.001 0.000 2.501 63 S HA 0.106 4.579 4.470 0.004 0.000 0.220 63 S C 0.556 175.172 174.600 0.028 0.000 0.997 63 S CA -0.145 58.057 58.200 0.003 0.000 0.919 63 S CB -0.022 63.169 63.200 -0.015 0.000 0.778 63 S HN 0.589 nan 8.310 nan 0.000 0.523 64 D N 1.507 121.941 120.400 0.057 0.000 2.387 64 D HA 0.423 5.065 4.640 0.004 0.000 0.251 64 D C 0.142 176.505 176.300 0.106 0.000 1.141 64 D CA -0.129 53.949 54.000 0.130 0.000 0.987 64 D CB 1.470 42.426 40.800 0.260 0.000 1.116 64 D HN 0.148 nan 8.370 nan 0.000 0.491 65 V N -2.423 117.559 119.914 0.114 0.000 3.001 65 V HA 0.633 4.755 4.120 0.004 0.000 0.314 65 V C -0.434 175.684 176.094 0.039 0.000 1.099 65 V CA -0.900 61.437 62.300 0.062 0.000 0.989 65 V CB 1.833 33.683 31.823 0.044 0.000 1.040 65 V HN 0.201 nan 8.190 nan 0.000 0.434 66 V N 3.077 123.007 119.914 0.028 0.000 2.394 66 V HA 0.484 4.606 4.120 0.004 0.000 0.282 66 V C -0.117 175.990 176.094 0.022 0.000 1.031 66 V CA -0.377 61.937 62.300 0.022 0.000 0.881 66 V CB 1.564 33.413 31.823 0.044 0.000 0.982 66 V HN 0.764 nan 8.190 nan 0.000 0.451 67 V N 5.109 125.026 119.914 0.006 0.000 2.334 67 V HA 0.730 4.853 4.120 0.004 0.000 0.281 67 V C 0.439 176.557 176.094 0.040 0.000 1.016 67 V CA -0.368 61.933 62.300 0.001 0.000 0.832 67 V CB 1.298 33.084 31.823 -0.061 0.000 0.999 67 V HN 0.966 nan 8.190 nan 0.000 0.439 68 A N 3.406 126.263 122.820 0.063 0.000 2.320 68 A HA 0.797 5.120 4.320 0.004 0.000 0.334 68 A C 1.124 178.757 177.584 0.081 0.000 1.147 68 A CA 0.065 52.157 52.037 0.092 0.000 0.820 68 A CB 1.088 20.152 19.000 0.108 0.000 1.218 68 A HN 1.982 nan 8.150 nan 0.000 0.482 69 G N -0.068 108.785 108.800 0.087 0.000 2.160 69 G HA2 -0.213 3.750 3.960 0.004 0.000 0.251 69 G HA3 -0.213 3.750 3.960 0.004 0.000 0.251 69 G C 0.073 175.042 174.900 0.115 0.000 1.008 69 G CA 0.723 45.868 45.100 0.074 0.000 0.724 69 G HN 1.077 nan 8.290 nan 0.000 0.514 70 E N -1.320 118.984 120.200 0.174 0.000 2.277 70 E HA 0.719 5.071 4.350 0.004 0.000 0.274 70 E C 0.608 177.481 176.600 0.456 0.000 1.022 70 E CA -0.922 55.605 56.400 0.211 0.000 0.853 70 E CB 0.582 30.299 29.700 0.029 0.000 1.086 70 E HN 0.276 nan 8.360 nan 0.000 0.397 71 F N 2.135 122.231 119.950 0.243 0.000 2.212 71 F HA 0.277 4.807 4.527 0.005 0.000 0.262 71 F C -0.237 175.761 175.800 0.330 0.000 0.906 71 F CA -0.159 58.011 58.000 0.282 0.000 1.127 71 F CB 0.622 39.685 39.000 0.105 0.000 1.178 71 F HN 0.411 nan 8.300 nan 0.000 0.779 72 D N 1.573 121.935 120.400 -0.064 0.000 2.454 72 D HA 0.188 4.831 4.640 0.004 0.000 0.225 72 D C 0.334 176.554 176.300 -0.134 0.000 1.081 72 D CA 0.031 53.908 54.000 -0.204 0.000 0.864 72 D CB 1.439 42.202 40.800 -0.062 0.000 1.040 72 D HN 0.433 nan 8.370 nan 0.000 0.517 73 Q N 1.721 121.377 119.800 -0.239 0.000 2.488 73 Q HA 0.025 4.367 4.340 0.004 0.000 0.211 73 Q C 1.514 177.403 176.000 -0.186 0.000 0.967 73 Q CA 0.537 56.153 55.803 -0.311 0.000 0.926 73 Q CB 0.473 28.880 28.738 -0.552 0.000 0.992 73 Q HN 0.507 nan 8.270 nan 0.000 0.506 74 G N 0.128 108.849 108.800 -0.132 0.000 3.042 74 G HA2 -0.024 3.938 3.960 0.004 0.000 0.212 74 G HA3 -0.024 3.938 3.960 0.004 0.000 0.212 74 G C 0.244 175.114 174.900 -0.049 0.000 1.166 74 G CA -0.181 44.870 45.100 -0.082 0.000 0.767 74 G HN 0.119 nan 8.290 nan 0.000 0.546 75 S N 0.576 116.250 115.700 -0.042 0.000 2.422 75 S HA 0.372 4.845 4.470 0.004 0.000 0.298 75 S C 1.693 176.285 174.600 -0.014 0.000 1.118 75 S CA 0.168 58.361 58.200 -0.010 0.000 1.083 75 S CB 1.123 64.337 63.200 0.023 0.000 0.971 75 S HN 0.300 nan 8.310 nan 0.000 0.478 76 S N 3.689 119.383 115.700 -0.009 0.000 2.436 76 S HA -0.084 4.388 4.470 0.004 0.000 0.228 76 S C 1.879 176.479 174.600 -0.000 0.000 1.014 76 S CA 0.904 59.098 58.200 -0.009 0.000 0.950 76 S CB -0.524 62.672 63.200 -0.007 0.000 0.784 76 S HN 0.837 nan 8.310 nan 0.000 0.504 77 S N 1.144 116.848 115.700 0.007 0.000 2.414 77 S HA 0.055 4.527 4.470 0.004 0.000 0.227 77 S C 0.708 175.318 174.600 0.017 0.000 1.022 77 S CA -0.045 58.162 58.200 0.012 0.000 0.958 77 S CB -0.778 62.430 63.200 0.014 0.000 0.797 77 S HN 0.652 nan 8.310 nan 0.000 0.493 78 E N 2.224 122.440 120.200 0.025 0.000 2.608 78 E HA -0.054 4.298 4.350 0.004 0.000 0.259 78 E C -0.761 175.856 176.600 0.028 0.000 0.951 78 E CA 0.343 56.766 56.400 0.039 0.000 0.945 78 E CB 0.343 30.079 29.700 0.061 0.000 0.916 78 E HN 0.393 nan 8.360 nan 0.000 0.477 79 K N 5.566 125.984 120.400 0.030 0.000 2.297 79 K HA 0.289 4.611 4.320 0.004 0.000 0.286 79 K C 0.154 176.772 176.600 0.031 0.000 1.053 79 K CA -0.048 56.254 56.287 0.025 0.000 0.940 79 K CB 0.395 32.908 32.500 0.022 0.000 1.019 79 K HN 0.414 nan 8.250 nan 0.000 0.475 80 I N -1.329 119.257 120.570 0.025 0.000 3.343 80 I HA 0.350 4.522 4.170 0.004 0.000 0.315 80 I C -1.267 174.868 176.117 0.029 0.000 1.153 80 I CA -1.348 59.970 61.300 0.029 0.000 0.952 80 I CB 2.111 40.119 38.000 0.014 0.000 1.287 80 I HN 0.375 nan 8.210 nan 0.000 0.472 81 Q N 1.814 121.636 119.800 0.036 0.000 2.357 81 Q HA 0.425 4.767 4.340 0.004 0.000 0.266 81 Q C -1.433 174.587 176.000 0.033 0.000 1.021 81 Q CA -0.695 55.132 55.803 0.040 0.000 0.784 81 Q CB 2.334 31.109 28.738 0.062 0.000 1.243 81 Q HN 0.416 nan 8.270 nan 0.000 0.465 82 K N 3.634 124.048 120.400 0.023 0.000 2.263 82 K HA 0.352 4.674 4.320 0.004 0.000 0.282 82 K C -0.712 175.901 176.600 0.022 0.000 1.089 82 K CA -0.144 56.153 56.287 0.017 0.000 0.907 82 K CB 0.620 33.127 32.500 0.011 0.000 1.148 82 K HN 0.377 nan 8.250 nan 0.000 0.470 83 L N 3.575 124.814 121.223 0.026 0.000 2.295 83 L HA 0.360 4.703 4.340 0.004 0.000 0.285 83 L C 0.170 177.050 176.870 0.016 0.000 1.035 83 L CA -0.871 53.983 54.840 0.024 0.000 0.806 83 L CB 1.118 43.198 42.059 0.035 0.000 1.214 83 L HN 0.355 nan 8.230 nan 0.000 0.426 84 K N 3.298 123.702 120.400 0.006 0.000 2.237 84 K HA 0.473 4.795 4.320 0.004 0.000 0.270 84 K C -0.611 175.983 176.600 -0.010 0.000 1.015 84 K CA -0.312 55.977 56.287 0.002 0.000 0.949 84 K CB 1.260 33.757 32.500 -0.004 0.000 0.976 84 K HN 0.441 nan 8.250 nan 0.000 0.472 85 I N 2.332 122.897 120.570 -0.007 0.000 2.315 85 I HA 0.075 4.247 4.170 0.004 0.000 0.291 85 I C 0.953 177.048 176.117 -0.038 0.000 1.006 85 I CA -0.147 61.140 61.300 -0.021 0.000 1.265 85 I CB 1.674 39.678 38.000 0.006 0.000 1.387 85 I HN 0.802 nan 8.210 nan 0.000 0.475 86 A N 6.269 129.050 122.820 -0.066 0.000 1.874 86 A HA 0.065 4.387 4.320 0.004 0.000 0.214 86 A C 0.952 178.496 177.584 -0.066 0.000 1.189 86 A CA 1.144 53.143 52.037 -0.064 0.000 0.615 86 A CB 0.196 19.147 19.000 -0.082 0.000 0.830 86 A HN 0.705 nan 8.150 nan 0.000 0.443 87 K N -1.345 119.010 120.400 -0.075 0.000 2.546 87 K HA 0.541 4.863 4.320 0.004 0.000 0.264 87 K C -2.081 174.449 176.600 -0.116 0.000 0.937 87 K CA -0.574 55.633 56.287 -0.134 0.000 0.833 87 K CB 2.268 34.656 32.500 -0.187 0.000 1.378 87 K HN -0.031 nan 8.250 nan 0.000 0.432 88 V N 3.734 123.523 119.914 -0.209 0.000 2.417 88 V HA 0.485 4.607 4.120 0.004 0.000 0.291 88 V C -1.065 174.918 176.094 -0.184 0.000 1.024 88 V CA -0.583 61.682 62.300 -0.058 0.000 0.861 88 V CB 1.003 32.820 31.823 -0.010 0.000 0.985 88 V HN 0.569 nan 8.190 nan 0.000 0.436 89 F N 3.840 123.921 119.950 0.218 0.000 2.307 89 F HA 0.436 4.965 4.527 0.004 0.000 0.369 89 F C 0.447 176.486 175.800 0.400 0.000 1.076 89 F CA -0.592 57.591 58.000 0.305 0.000 1.149 89 F CB 1.048 40.252 39.000 0.339 0.000 1.410 89 F HN 0.341 nan 8.300 nan 0.000 0.481 90 K N 2.593 123.210 120.400 0.361 0.000 2.276 90 K HA 0.116 4.438 4.320 0.004 0.000 0.283 90 K C 0.304 177.041 176.600 0.229 0.000 1.044 90 K CA -0.557 55.869 56.287 0.232 0.000 0.944 90 K CB 0.555 33.117 32.500 0.104 0.000 1.012 90 K HN 0.409 nan 8.250 nan 0.000 0.472 91 N N 2.437 121.076 118.700 -0.101 0.000 2.411 91 N HA -0.094 4.648 4.740 0.004 0.000 0.265 91 N C 0.712 176.156 175.510 -0.110 0.000 1.266 91 N CA 0.428 53.184 53.050 -0.490 0.000 0.889 91 N CB 0.894 38.721 38.487 -1.099 0.000 1.069 91 N HN 0.728 nan 8.380 nan 0.000 0.476 92 S N 3.481 119.191 115.700 0.017 0.000 2.469 92 S HA -0.073 4.400 4.470 0.004 0.000 0.238 92 S C 1.105 175.713 174.600 0.014 0.000 0.998 92 S CA 0.870 59.107 58.200 0.062 0.000 0.957 92 S CB 0.010 63.274 63.200 0.108 0.000 0.764 92 S HN 0.626 nan 8.310 nan 0.000 0.514 93 K N 0.120 120.486 120.400 -0.056 0.000 2.444 93 K HA 0.137 4.460 4.320 0.004 0.000 0.193 93 K C -0.103 176.479 176.600 -0.030 0.000 1.024 93 K CA -0.335 55.920 56.287 -0.052 0.000 1.077 93 K CB -0.057 32.395 32.500 -0.079 0.000 0.833 93 K HN 0.512 nan 8.250 nan 0.000 0.517 94 Y N 2.821 123.047 120.300 -0.124 0.000 2.721 94 Y HA -0.075 4.477 4.550 0.004 0.000 0.329 94 Y C -0.000 175.866 175.900 -0.056 0.000 1.211 94 Y CA -0.493 57.554 58.100 -0.089 0.000 1.512 94 Y CB 0.069 38.485 38.460 -0.073 0.000 1.249 94 Y HN -0.041 nan 8.280 nan 0.000 0.549 95 N N 4.022 122.333 118.700 -0.648 0.000 2.485 95 N HA 0.026 4.769 4.740 0.004 0.000 0.243 95 N C 0.431 175.391 175.510 -0.918 0.000 0.987 95 N CA 0.409 53.112 53.050 -0.579 0.000 0.940 95 N CB 1.002 39.307 38.487 -0.304 0.000 1.122 95 N HN 0.784 nan 8.380 nan 0.000 0.509 96 S N 3.184 118.420 115.700 -0.774 0.000 2.547 96 S HA -0.030 4.443 4.470 0.004 0.000 0.235 96 S C 1.597 176.013 174.600 -0.307 0.000 0.980 96 S CA 0.418 58.296 58.200 -0.536 0.000 0.941 96 S CB -0.093 62.982 63.200 -0.208 0.000 0.763 96 S HN 0.585 nan 8.310 nan 0.000 0.532 97 L N 1.075 122.122 121.223 -0.293 0.000 2.269 97 L HA 0.116 4.458 4.340 0.004 0.000 0.200 97 L C 2.873 179.596 176.870 -0.246 0.000 1.069 97 L CA 1.201 55.911 54.840 -0.217 0.000 0.804 97 L CB -1.053 40.908 42.059 -0.164 0.000 0.987 97 L HN 0.487 nan 8.230 nan 0.000 0.468 98 T N -3.316 111.087 114.554 -0.252 0.000 3.065 98 T HA 0.129 4.482 4.350 0.004 0.000 0.252 98 T C 1.176 175.709 174.700 -0.279 0.000 1.099 98 T CA -0.074 61.881 62.100 -0.242 0.000 1.063 98 T CB 0.319 69.094 68.868 -0.155 0.000 0.948 98 T HN 0.130 nan 8.240 nan 0.000 0.506 99 I N -0.069 120.332 120.570 -0.282 0.000 5.582 99 I HA -0.182 3.990 4.170 0.004 0.000 0.139 99 I C 0.079 176.237 176.117 0.069 0.000 1.814 99 I CA -0.009 61.216 61.300 -0.125 0.000 2.037 99 I CB -3.275 34.560 38.000 -0.275 0.000 3.362 99 I HN 0.423 nan 8.210 nan 0.000 0.169 100 N N 3.020 121.706 118.700 -0.023 0.000 2.503 100 N HA 0.239 4.982 4.740 0.004 0.000 0.267 100 N C 0.748 176.320 175.510 0.103 0.000 1.214 100 N CA 0.560 53.644 53.050 0.057 0.000 0.959 100 N CB 0.367 38.858 38.487 0.005 0.000 1.142 100 N HN 0.227 nan 8.380 nan 0.000 0.455 101 N N 0.658 119.421 118.700 0.105 0.000 2.756 101 N HA -0.217 4.526 4.740 0.004 0.000 0.248 101 N C -1.328 174.274 175.510 0.152 0.000 1.062 101 N CA 0.462 53.551 53.050 0.064 0.000 0.696 101 N CB -1.224 37.257 38.487 -0.010 0.000 0.946 101 N HN 0.630 nan 8.380 nan 0.000 0.548 102 D N 1.241 121.757 120.400 0.194 0.000 2.608 102 D HA 0.411 5.053 4.640 0.004 0.000 0.224 102 D C 0.034 176.315 176.300 -0.031 0.000 1.123 102 D CA 0.082 54.155 54.000 0.122 0.000 1.030 102 D CB -0.224 40.730 40.800 0.256 0.000 1.093 102 D HN 0.508 nan 8.370 nan 0.000 0.497 103 I N 0.767 121.258 120.570 -0.132 0.000 2.752 103 I HA 0.382 4.554 4.170 0.004 0.000 0.295 103 I C -1.295 174.764 176.117 -0.096 0.000 1.219 103 I CA -0.289 60.957 61.300 -0.089 0.000 1.030 103 I CB 2.210 40.186 38.000 -0.040 0.000 1.259 103 I HN -0.058 nan 8.210 nan 0.000 0.423 104 T N 6.876 121.486 114.554 0.094 0.000 2.933 104 T HA 0.548 4.900 4.350 0.004 0.000 0.305 104 T C -1.034 173.900 174.700 0.390 0.000 1.092 104 T CA -0.465 61.787 62.100 0.252 0.000 1.008 104 T CB 1.845 70.783 68.868 0.116 0.000 1.102 104 T HN 0.345 nan 8.240 nan 0.000 0.469 105 L N 2.928 124.485 121.223 0.557 0.000 2.325 105 L HA 0.649 4.991 4.340 0.004 0.000 0.278 105 L C -0.903 176.280 176.870 0.522 0.000 1.023 105 L CA -0.940 54.209 54.840 0.514 0.000 0.811 105 L CB 1.338 43.668 42.059 0.452 0.000 1.249 105 L HN 0.380 nan 8.230 nan 0.000 0.431 106 L N 3.740 125.204 121.223 0.401 0.000 2.325 106 L HA 0.479 4.822 4.340 0.004 0.000 0.281 106 L C -0.300 176.560 176.870 -0.017 0.000 1.004 106 L CA -0.529 54.441 54.840 0.217 0.000 0.823 106 L CB 1.697 43.838 42.059 0.137 0.000 1.236 106 L HN 0.496 nan 8.230 nan 0.000 0.415 107 K N 4.587 124.824 120.400 -0.272 0.000 2.234 107 K HA 0.517 4.840 4.320 0.004 0.000 0.277 107 K C -0.665 175.694 176.600 -0.402 0.000 1.038 107 K CA -0.583 55.191 56.287 -0.855 0.000 0.888 107 K CB 0.886 32.773 32.500 -1.022 0.000 1.091 107 K HN 0.538 nan 8.250 nan 0.000 0.467 108 L N 3.098 124.104 121.223 -0.361 0.000 2.439 108 L HA 0.072 4.415 4.340 0.004 0.000 0.269 108 L C 1.404 178.183 176.870 -0.153 0.000 1.179 108 L CA -0.310 54.426 54.840 -0.174 0.000 0.828 108 L CB 1.352 43.348 42.059 -0.105 0.000 1.106 108 L HN 0.789 nan 8.230 nan 0.000 0.467 109 S N -0.011 115.636 115.700 -0.088 0.000 2.371 109 S HA -0.044 4.428 4.470 0.004 0.000 0.224 109 S C 0.620 175.188 174.600 -0.053 0.000 1.029 109 S CA 0.900 59.062 58.200 -0.065 0.000 0.978 109 S CB 0.107 63.284 63.200 -0.039 0.000 0.833 109 S HN 0.752 nan 8.310 nan 0.000 0.466 110 T N 1.920 116.449 114.554 -0.042 0.000 2.824 110 T HA 0.660 5.012 4.350 0.004 0.000 0.282 110 T C -0.294 174.390 174.700 -0.026 0.000 0.993 110 T CA -0.616 61.467 62.100 -0.028 0.000 0.967 110 T CB 1.680 70.541 68.868 -0.012 0.000 0.960 110 T HN 0.288 nan 8.240 nan 0.000 0.441 111 A N 2.506 125.307 122.820 -0.031 0.000 2.520 111 A HA 0.618 4.940 4.320 0.004 0.000 0.235 111 A C 0.795 178.382 177.584 0.005 0.000 1.065 111 A CA -0.371 51.648 52.037 -0.031 0.000 0.764 111 A CB -0.170 18.795 19.000 -0.058 0.000 1.002 111 A HN 1.084 nan 8.150 nan 0.000 0.502 112 A N 1.890 124.737 122.820 0.045 0.000 2.371 112 A HA 0.529 4.851 4.320 0.004 0.000 0.257 112 A C 0.569 178.234 177.584 0.134 0.000 1.089 112 A CA -0.149 51.968 52.037 0.134 0.000 0.794 112 A CB 0.076 19.241 19.000 0.275 0.000 1.029 112 A HN 0.945 nan 8.150 nan 0.000 0.488 113 S N 2.116 117.916 115.700 0.168 0.000 2.409 113 S HA 0.416 4.888 4.470 0.004 0.000 0.308 113 S C -0.412 174.379 174.600 0.319 0.000 1.080 113 S CA -0.298 57.999 58.200 0.162 0.000 1.081 113 S CB -0.432 62.829 63.200 0.102 0.000 1.009 113 S HN 0.415 nan 8.310 nan 0.000 0.502 114 F N 3.194 123.174 119.950 0.050 0.000 2.553 114 F HA 0.345 4.875 4.527 0.004 0.000 0.356 114 F C 1.454 177.280 175.800 0.043 0.000 1.142 114 F CA -0.463 57.572 58.000 0.057 0.000 1.322 114 F CB 0.266 39.307 39.000 0.068 0.000 1.126 114 F HN 0.642 nan 8.300 nan 0.000 0.599 115 S N 1.279 117.068 115.700 0.148 0.000 2.755 115 S HA 0.198 4.671 4.470 0.004 0.000 0.286 115 S C 0.452 175.057 174.600 0.008 0.000 1.207 115 S CA -0.630 57.614 58.200 0.074 0.000 0.892 115 S CB 1.344 64.579 63.200 0.058 0.000 1.240 115 S HN 0.550 nan 8.310 nan 0.000 0.525 116 Q N 0.395 120.191 119.800 -0.007 0.000 2.226 116 Q HA -0.082 4.260 4.340 0.004 0.000 0.204 116 Q C 1.402 177.353 176.000 -0.082 0.000 0.975 116 Q CA 2.084 57.862 55.803 -0.041 0.000 0.866 116 Q CB -0.393 28.321 28.738 -0.041 0.000 0.915 116 Q HN 0.901 nan 8.270 nan 0.000 0.440 117 T N -3.813 110.697 114.554 -0.073 0.000 3.044 117 T HA 0.331 4.683 4.350 0.004 0.000 0.260 117 T C -0.070 174.568 174.700 -0.103 0.000 1.019 117 T CA -0.381 61.660 62.100 -0.098 0.000 0.921 117 T CB 0.868 69.699 68.868 -0.061 0.000 1.053 117 T HN -0.043 nan 8.240 nan 0.000 0.533 118 V N 2.515 122.361 119.914 -0.113 0.000 2.488 118 V HA 0.756 4.879 4.120 0.004 0.000 0.293 118 V C -0.538 175.267 176.094 -0.482 0.000 1.027 118 V CA -0.454 61.742 62.300 -0.173 0.000 0.862 118 V CB 1.377 33.185 31.823 -0.025 0.000 1.008 118 V HN 0.705 nan 8.190 nan 0.000 0.428 119 S N 3.313 118.626 115.700 -0.645 0.000 2.661 119 S HA 0.936 5.409 4.470 0.004 0.000 0.268 119 S C -0.558 173.744 174.600 -0.497 0.000 1.162 119 S CA -0.320 57.218 58.200 -1.102 0.000 0.817 119 S CB 1.808 64.776 63.200 -0.386 0.000 1.141 119 S HN 1.382 nan 8.310 nan 0.000 0.477 120 A N 0.203 122.913 122.820 -0.183 0.000 2.295 120 A HA 0.829 5.152 4.320 0.004 0.000 0.318 120 A C -0.071 177.618 177.584 0.175 0.000 1.134 120 A CA -0.726 51.423 52.037 0.187 0.000 0.827 120 A CB 1.057 20.257 19.000 0.334 0.000 1.136 120 A HN 1.469 nan 8.150 nan 0.000 0.493 121 V N 0.939 120.812 119.914 -0.068 0.000 2.743 121 V HA 0.416 4.538 4.120 0.004 0.000 0.301 121 V C 0.170 176.106 176.094 -0.264 0.000 1.057 121 V CA -0.636 61.292 62.300 -0.619 0.000 1.006 121 V CB 1.078 32.234 31.823 -1.112 0.000 1.024 121 V HN 1.034 nan 8.190 nan 0.000 0.473 122 c N 5.568 124.021 118.600 -0.245 0.000 2.534 122 c HA 0.509 5.081 4.570 0.004 0.000 0.385 122 c C 0.189 174.223 174.090 -0.093 0.000 1.264 122 c CA -0.741 55.529 56.329 -0.098 0.000 2.342 122 c CB 0.080 42.562 42.510 -0.047 0.000 2.564 122 c HN 0.752 nan 8.230 nan 0.000 0.603 123 L N 4.226 125.425 121.223 -0.041 0.000 2.325 123 L HA 0.486 4.828 4.340 0.004 0.000 0.278 123 L C -1.738 175.142 176.870 0.017 0.000 1.023 123 L CA -1.245 53.580 54.840 -0.025 0.000 0.811 123 L CB 1.522 43.568 42.059 -0.022 0.000 1.249 123 L HN 0.511 nan 8.230 nan 0.000 0.431 124 P HA 0.228 nan 4.420 nan 0.000 0.279 124 P C -0.914 176.437 177.300 0.085 0.000 1.276 124 P CA -0.509 62.669 63.100 0.128 0.000 0.801 124 P CB 1.173 33.014 31.700 0.236 0.000 1.127 125 S N -0.546 115.205 115.700 0.084 0.000 2.585 125 S HA 0.378 4.850 4.470 0.004 0.000 0.277 125 S C 1.502 176.140 174.600 0.062 0.000 1.241 125 S CA -0.124 58.103 58.200 0.046 0.000 1.041 125 S CB 1.130 64.341 63.200 0.018 0.000 0.987 125 S HN 0.571 nan 8.310 nan 0.000 0.512 126 A N 1.998 124.847 122.820 0.047 0.000 2.024 126 A HA -0.111 4.211 4.320 0.004 0.000 0.220 126 A C 2.012 179.626 177.584 0.050 0.000 1.164 126 A CA 1.923 53.992 52.037 0.055 0.000 0.643 126 A CB -0.744 18.282 19.000 0.044 0.000 0.806 126 A HN 0.846 nan 8.150 nan 0.000 0.451 127 S N -0.629 115.088 115.700 0.029 0.000 2.575 127 S HA 0.087 4.559 4.470 0.004 0.000 0.215 127 S C -0.050 174.544 174.600 -0.009 0.000 0.966 127 S CA -0.331 57.876 58.200 0.011 0.000 0.911 127 S CB -0.217 62.981 63.200 -0.004 0.000 0.780 127 S HN 0.396 nan 8.310 nan 0.000 0.514 128 D N 3.050 123.450 120.400 0.000 0.000 2.472 128 D HA 0.225 4.867 4.640 0.004 0.000 0.237 128 D C -0.621 175.612 176.300 -0.112 0.000 1.141 128 D CA 0.719 54.660 54.000 -0.097 0.000 0.875 128 D CB 0.767 41.542 40.800 -0.040 0.000 1.192 128 D HN 0.405 nan 8.370 nan 0.000 0.450 129 D N 1.422 121.650 120.400 -0.287 0.000 2.462 129 D HA 0.200 4.843 4.640 0.004 0.000 0.245 129 D C -1.271 174.833 176.300 -0.328 0.000 1.122 129 D CA -0.564 53.328 54.000 -0.181 0.000 0.864 129 D CB 0.022 40.755 40.800 -0.112 0.000 1.098 129 D HN 0.037 nan 8.370 nan 0.000 0.541 130 F N 2.816 122.758 119.950 -0.014 0.000 2.335 130 F HA 0.512 5.041 4.527 0.004 0.000 0.365 130 F C 1.064 176.855 175.800 -0.015 0.000 1.122 130 F CA -0.932 57.056 58.000 -0.019 0.000 1.151 130 F CB 0.988 39.974 39.000 -0.024 0.000 1.282 130 F HN 0.361 nan 8.300 nan 0.000 0.513 131 A N 2.628 125.494 122.820 0.077 0.000 2.520 131 A HA 0.508 4.830 4.320 0.004 0.000 0.235 131 A C 0.533 178.155 177.584 0.064 0.000 1.065 131 A CA -0.154 51.913 52.037 0.051 0.000 0.764 131 A CB -0.102 18.907 19.000 0.015 0.000 1.002 131 A HN 0.899 nan 8.150 nan 0.000 0.502 132 A N 1.059 123.907 122.820 0.047 0.000 2.498 132 A HA 0.502 4.824 4.320 0.004 0.000 0.239 132 A C 1.647 179.250 177.584 0.031 0.000 1.068 132 A CA 0.802 52.862 52.037 0.039 0.000 0.766 132 A CB -0.502 18.518 19.000 0.033 0.000 1.003 132 A HN 2.764 nan 8.150 nan 0.000 0.497 133 G N 1.219 110.035 108.800 0.026 0.000 2.234 133 G HA2 -0.212 3.751 3.960 0.004 0.000 0.235 133 G HA3 -0.212 3.751 3.960 0.004 0.000 0.235 133 G C 0.529 175.445 174.900 0.026 0.000 0.997 133 G CA 0.380 45.493 45.100 0.022 0.000 0.623 133 G HN 1.248 nan 8.290 nan 0.000 0.514 134 T N 2.683 117.260 114.554 0.038 0.000 2.902 134 T HA 0.426 4.778 4.350 0.004 0.000 0.301 134 T C 0.599 175.324 174.700 0.042 0.000 1.012 134 T CA 1.064 63.194 62.100 0.050 0.000 1.151 134 T CB 0.981 69.903 68.868 0.091 0.000 0.946 134 T HN 0.263 nan 8.240 nan 0.000 0.542 135 T N 4.422 119.006 114.554 0.049 0.000 2.737 135 T HA 0.339 4.691 4.350 0.004 0.000 0.296 135 T C 0.375 175.130 174.700 0.091 0.000 0.922 135 T CA -0.544 61.590 62.100 0.057 0.000 1.079 135 T CB -0.255 68.653 68.868 0.067 0.000 0.892 135 T HN 0.689 nan 8.240 nan 0.000 0.514 136 c N 2.951 121.588 118.600 0.062 0.000 2.857 136 c HA 0.889 5.461 4.570 0.004 0.000 0.397 136 c C 0.055 174.177 174.090 0.054 0.000 1.558 136 c CA -0.676 55.710 56.329 0.095 0.000 1.694 136 c CB 1.481 43.975 42.510 -0.026 0.000 2.120 136 c HN 0.591 nan 8.230 nan 0.000 0.475 137 V N 0.182 120.086 119.914 -0.018 0.000 2.925 137 V HA 0.722 4.845 4.120 0.004 0.000 0.311 137 V C -0.352 175.542 176.094 -0.335 0.000 1.104 137 V CA -0.164 62.016 62.300 -0.200 0.000 0.954 137 V CB 1.972 33.575 31.823 -0.366 0.000 1.022 137 V HN 0.968 nan 8.190 nan 0.000 0.427 138 T N 2.190 116.546 114.554 -0.330 0.000 2.893 138 T HA 0.816 5.169 4.350 0.004 0.000 0.291 138 T C -0.530 173.937 174.700 -0.389 0.000 1.028 138 T CA 0.031 61.954 62.100 -0.295 0.000 0.995 138 T CB 1.660 70.463 68.868 -0.108 0.000 1.051 138 T HN 1.100 nan 8.240 nan 0.000 0.470 139 T N 0.268 114.580 114.554 -0.403 0.000 2.883 139 T HA 0.936 5.288 4.350 0.004 0.000 0.296 139 T C 0.010 174.506 174.700 -0.341 0.000 1.117 139 T CA -0.291 61.524 62.100 -0.474 0.000 1.006 139 T CB 1.631 70.033 68.868 -0.776 0.000 1.191 139 T HN 1.265 nan 8.240 nan 0.000 0.508 140 G N -0.617 107.923 108.800 -0.434 0.000 2.320 140 G HA2 0.340 4.303 3.960 0.004 0.000 0.297 140 G HA3 0.340 4.303 3.960 0.004 0.000 0.297 140 G C -1.347 173.284 174.900 -0.449 0.000 1.344 140 G CA -0.824 44.055 45.100 -0.369 0.000 0.851 140 G HN 0.691 nan 8.290 nan 0.000 0.567 141 W N 1.242 122.439 121.300 -0.173 0.000 3.067 141 W HA 0.405 5.066 4.660 0.003 0.000 0.417 141 W C 1.107 177.508 176.519 -0.197 0.000 1.029 141 W CA -0.152 57.024 57.345 -0.282 0.000 1.992 141 W CB 0.859 29.967 29.460 -0.586 0.000 1.122 141 W HN 0.827 nan 8.180 nan 0.000 0.681 142 G N 0.924 109.774 108.800 0.083 0.000 2.667 142 G HA2 0.314 4.277 3.960 0.004 0.000 0.250 142 G HA3 0.314 4.277 3.960 0.004 0.000 0.250 142 G C 0.089 175.027 174.900 0.063 0.000 1.212 142 G CA -0.662 44.497 45.100 0.100 0.000 0.874 142 G HN -0.011 nan 8.290 nan 0.000 0.561 143 L N -0.156 121.116 121.223 0.082 0.000 2.543 143 L HA 0.045 4.387 4.340 0.004 0.000 0.285 143 L C 1.944 178.848 176.870 0.056 0.000 1.236 143 L CA 0.517 55.399 54.840 0.070 0.000 0.871 143 L CB 0.412 42.530 42.059 0.098 0.000 1.121 143 L HN 0.785 nan 8.230 nan 0.000 0.501 144 T N -0.879 113.700 114.554 0.040 0.000 3.040 144 T HA 0.132 4.484 4.350 0.004 0.000 0.250 144 T C 0.549 175.277 174.700 0.047 0.000 1.058 144 T CA -0.257 61.861 62.100 0.031 0.000 0.988 144 T CB 0.172 69.047 68.868 0.012 0.000 0.993 144 T HN 0.604 nan 8.240 nan 0.000 0.519 145 R N -0.037 120.500 120.500 0.062 0.000 2.522 145 R HA 0.442 4.785 4.340 0.004 0.000 0.283 145 R C -1.658 174.704 176.300 0.103 0.000 1.074 145 R CA -0.836 55.309 56.100 0.076 0.000 0.925 145 R CB 1.367 31.692 30.300 0.042 0.000 1.205 145 R HN 0.241 nan 8.270 nan 0.000 0.436 150 N N 0.625 119.335 118.700 0.016 0.000 2.477 150 N HA 0.736 5.478 4.740 0.004 0.000 0.284 150 N C 0.406 175.926 175.510 0.017 0.000 1.182 150 N CA 0.556 53.622 53.050 0.027 0.000 0.949 150 N CB 1.547 40.047 38.487 0.021 0.000 1.204 150 N HN 0.912 nan 8.380 nan 0.000 0.526 151 T N -0.410 114.148 114.554 0.007 0.000 2.898 151 T HA 0.374 4.726 4.350 0.004 0.000 0.301 151 T C -2.280 172.412 174.700 -0.013 0.000 1.049 151 T CA -1.123 60.975 62.100 -0.003 0.000 1.095 151 T CB 0.654 69.498 68.868 -0.041 0.000 0.976 151 T HN 0.405 nan 8.240 nan 0.000 0.539 152 P HA 0.261 nan 4.420 nan 0.000 0.275 152 P C 0.006 177.314 177.300 0.014 0.000 1.228 152 P CA -0.355 62.745 63.100 -0.000 0.000 0.786 152 P CB 0.837 32.533 31.700 -0.007 0.000 0.927 153 D N 1.441 121.822 120.400 -0.033 0.000 2.123 153 D HA -0.041 4.601 4.640 0.004 0.000 0.200 153 D C 0.757 177.030 176.300 -0.045 0.000 0.976 153 D CA 1.280 55.236 54.000 -0.073 0.000 0.831 153 D CB 0.185 40.927 40.800 -0.096 0.000 0.974 153 D HN 0.401 nan 8.370 nan 0.000 0.469 154 R N 0.599 121.017 120.500 -0.137 0.000 2.404 154 R HA 0.310 4.653 4.340 0.004 0.000 0.291 154 R C -0.188 175.919 176.300 -0.322 0.000 1.025 154 R CA -1.010 54.837 56.100 -0.422 0.000 0.991 154 R CB 1.353 31.291 30.300 -0.604 0.000 1.053 154 R HN -0.024 nan 8.270 nan 0.000 0.479 155 L N 2.768 123.688 121.223 -0.505 0.000 2.578 155 L HA -0.084 4.258 4.340 0.004 0.000 0.279 155 L C -0.305 176.334 176.870 -0.386 0.000 1.227 155 L CA 1.135 55.489 54.840 -0.810 0.000 0.900 155 L CB 0.336 42.014 42.059 -0.635 0.000 1.144 155 L HN 0.458 nan 8.230 nan 0.000 0.496 156 Q N 4.388 123.933 119.800 -0.424 0.000 2.297 156 Q HA 0.519 4.861 4.340 0.004 0.000 0.269 156 Q C -1.064 174.798 176.000 -0.229 0.000 1.051 156 Q CA -0.597 55.075 55.803 -0.218 0.000 0.869 156 Q CB 2.019 30.654 28.738 -0.171 0.000 1.346 156 Q HN 0.775 nan 8.270 nan 0.000 0.457 157 Q N -1.089 118.629 119.800 -0.136 0.000 2.462 157 Q HA 0.900 5.242 4.340 0.004 0.000 0.285 157 Q C -1.765 174.172 176.000 -0.105 0.000 1.035 157 Q CA -1.216 54.483 55.803 -0.174 0.000 0.799 157 Q CB 2.239 30.951 28.738 -0.044 0.000 1.452 157 Q HN 0.551 nan 8.270 nan 0.000 0.404 158 A N 0.950 123.693 122.820 -0.129 0.000 2.540 158 A HA 0.654 4.976 4.320 0.004 0.000 0.297 158 A C -1.220 176.325 177.584 -0.066 0.000 1.056 158 A CA -0.678 51.319 52.037 -0.067 0.000 0.700 158 A CB 2.178 21.145 19.000 -0.055 0.000 1.280 158 A HN 0.568 nan 8.150 nan 0.000 0.398 159 S N 1.147 116.839 115.700 -0.014 0.000 2.525 159 S HA 0.796 5.268 4.470 0.004 0.000 0.278 159 S C -0.269 174.329 174.600 -0.003 0.000 1.234 159 S CA -0.419 57.786 58.200 0.009 0.000 1.058 159 S CB 0.623 63.856 63.200 0.055 0.000 0.983 159 S HN 1.233 nan 8.310 nan 0.000 0.495 160 L N 0.390 121.606 121.223 -0.012 0.000 2.582 160 L HA 0.784 5.126 4.340 0.004 0.000 0.257 160 L C -3.194 173.663 176.870 -0.022 0.000 0.974 160 L CA -2.359 52.470 54.840 -0.019 0.000 0.851 160 L CB 2.387 44.427 42.059 -0.032 0.000 1.424 160 L HN 0.328 nan 8.230 nan 0.000 0.412 161 P HA 0.364 nan 4.420 nan 0.000 0.286 161 P C -0.832 176.453 177.300 -0.025 0.000 1.261 161 P CA -0.462 62.632 63.100 -0.009 0.000 0.821 161 P CB 1.841 33.543 31.700 0.003 0.000 1.013 162 L N 2.602 123.812 121.223 -0.022 0.000 2.439 162 L HA 0.286 4.628 4.340 0.004 0.000 0.269 162 L C 0.665 177.537 176.870 0.003 0.000 1.179 162 L CA -0.422 54.402 54.840 -0.027 0.000 0.828 162 L CB -0.014 42.041 42.059 -0.007 0.000 1.106 162 L HN 0.249 nan 8.230 nan 0.000 0.467 163 L N 1.572 122.802 121.223 0.013 0.000 2.334 163 L HA 0.402 4.744 4.340 0.004 0.000 0.273 163 L C 0.370 177.264 176.870 0.041 0.000 1.013 163 L CA -0.618 54.240 54.840 0.030 0.000 0.816 163 L CB 2.020 44.104 42.059 0.042 0.000 1.278 163 L HN 0.685 nan 8.230 nan 0.000 0.431 164 S N 0.273 115.999 115.700 0.042 0.000 2.579 164 S HA 0.128 4.601 4.470 0.004 0.000 0.275 164 S C 0.758 175.393 174.600 0.059 0.000 1.345 164 S CA -0.685 57.542 58.200 0.046 0.000 1.031 164 S CB 0.780 64.004 63.200 0.040 0.000 0.892 164 S HN 0.617 nan 8.310 nan 0.000 0.529 165 N N 1.679 120.416 118.700 0.061 0.000 2.166 165 N HA -0.095 4.647 4.740 0.004 0.000 0.186 165 N C 1.663 177.220 175.510 0.079 0.000 1.019 165 N CA 1.656 54.750 53.050 0.074 0.000 0.856 165 N CB -1.024 37.503 38.487 0.068 0.000 0.993 165 N HN 0.745 nan 8.380 nan 0.000 0.426 166 T N 1.885 116.477 114.554 0.063 0.000 2.708 166 T HA -0.061 4.291 4.350 0.004 0.000 0.266 166 T C 1.606 176.346 174.700 0.066 0.000 1.037 166 T CA 0.984 63.119 62.100 0.059 0.000 1.146 166 T CB -0.139 68.755 68.868 0.044 0.000 0.865 166 T HN 0.269 nan 8.240 nan 0.000 0.435 167 N N 0.456 119.193 118.700 0.062 0.000 2.216 167 N HA -0.048 4.694 4.740 0.004 0.000 0.183 167 N C 2.124 177.687 175.510 0.090 0.000 1.017 167 N CA 0.610 53.697 53.050 0.061 0.000 0.861 167 N CB -0.772 37.742 38.487 0.046 0.000 0.986 167 N HN 0.367 nan 8.380 nan 0.000 0.428 168 c N 1.727 120.396 118.600 0.115 0.000 2.446 168 c HA 0.008 4.580 4.570 0.004 0.000 0.277 168 c C 2.340 176.574 174.090 0.239 0.000 1.275 168 c CA 0.723 57.163 56.329 0.185 0.000 1.727 168 c CB -0.701 41.922 42.510 0.188 0.000 2.010 168 c HN 0.388 nan 8.230 nan 0.000 0.486 169 K N 0.299 120.810 120.400 0.185 0.000 2.280 169 K HA -0.117 4.205 4.320 0.004 0.000 0.202 169 K C 2.019 178.695 176.600 0.128 0.000 1.047 169 K CA 1.044 57.438 56.287 0.179 0.000 0.942 169 K CB -0.134 32.443 32.500 0.128 0.000 0.739 169 K HN 0.557 nan 8.250 nan 0.000 0.457 170 K N -0.422 120.040 120.400 0.104 0.000 2.211 170 K HA -0.197 4.125 4.320 0.004 0.000 0.204 170 K C 1.635 178.269 176.600 0.057 0.000 1.047 170 K CA 1.356 57.683 56.287 0.067 0.000 0.935 170 K CB -0.029 32.507 32.500 0.059 0.000 0.728 170 K HN 0.218 nan 8.250 nan 0.000 0.452 171 Y N -1.330 118.922 120.300 -0.080 0.000 2.351 171 Y HA -0.010 4.542 4.550 0.003 0.000 0.291 171 Y C 1.241 177.000 175.900 -0.234 0.000 1.153 171 Y CA 0.555 58.505 58.100 -0.250 0.000 1.193 171 Y CB -0.059 38.119 38.460 -0.469 0.000 1.187 171 Y HN -0.014 nan 8.280 nan 0.000 0.524 172 W N 1.366 122.760 121.300 0.156 0.000 3.047 172 W HA 0.278 4.940 4.660 0.003 0.000 0.250 172 W C 1.700 178.261 176.519 0.071 0.000 1.314 172 W CA 0.802 58.222 57.345 0.125 0.000 1.540 172 W CB -0.396 29.231 29.460 0.278 0.000 1.127 172 W HN 0.460 nan 8.180 nan 0.000 0.679 173 G N 1.314 110.246 108.800 0.220 0.000 2.614 173 G HA2 -0.488 3.474 3.960 0.004 0.000 0.303 173 G HA3 -0.488 3.474 3.960 0.004 0.000 0.303 173 G C 0.961 175.960 174.900 0.165 0.000 1.270 173 G CA 1.704 46.889 45.100 0.142 0.000 0.988 173 G HN 0.298 nan 8.290 nan 0.000 0.551 174 T N -0.862 113.762 114.554 0.116 0.000 3.163 174 T HA 0.190 4.542 4.350 0.004 0.000 0.260 174 T C 1.763 176.528 174.700 0.108 0.000 1.156 174 T CA 1.597 63.755 62.100 0.095 0.000 1.072 174 T CB 0.058 68.958 68.868 0.054 0.000 0.937 174 T HN 0.470 nan 8.240 nan 0.000 0.528 175 K N 0.839 121.340 120.400 0.167 0.000 2.366 175 K HA 0.187 4.510 4.320 0.004 0.000 0.198 175 K C 0.632 177.366 176.600 0.223 0.000 1.044 175 K CA 0.098 56.475 56.287 0.149 0.000 0.973 175 K CB -0.069 32.549 32.500 0.196 0.000 0.767 175 K HN 0.427 nan 8.250 nan 0.000 0.475 176 I N 3.021 123.738 120.570 0.245 0.000 2.379 176 I HA 0.041 4.214 4.170 0.004 0.000 0.290 176 I C 0.580 176.783 176.117 0.142 0.000 1.063 176 I CA -0.249 61.179 61.300 0.215 0.000 1.351 176 I CB 0.411 38.525 38.000 0.191 0.000 1.410 176 I HN -0.178 nan 8.210 nan 0.000 0.505 177 K N 4.584 125.063 120.400 0.132 0.000 2.210 177 K HA 0.229 4.552 4.320 0.004 0.000 0.236 177 K C 0.845 177.492 176.600 0.078 0.000 1.016 177 K CA -0.579 55.759 56.287 0.086 0.000 0.913 177 K CB 0.816 33.356 32.500 0.067 0.000 1.141 177 K HN 0.456 nan 8.250 nan 0.000 0.462 178 D N -0.402 120.032 120.400 0.058 0.000 2.309 178 D HA -0.110 4.533 4.640 0.004 0.000 0.212 178 D C 0.706 177.040 176.300 0.057 0.000 0.968 178 D CA 0.888 54.921 54.000 0.054 0.000 0.882 178 D CB -0.055 40.770 40.800 0.042 0.000 0.918 178 D HN 0.383 nan 8.370 nan 0.000 0.503 179 A N -0.446 122.411 122.820 0.061 0.000 2.610 179 A HA 0.454 4.776 4.320 0.004 0.000 0.286 179 A C 0.337 177.969 177.584 0.080 0.000 1.306 179 A CA -0.509 51.566 52.037 0.063 0.000 0.942 179 A CB -0.403 18.629 19.000 0.052 0.000 1.112 179 A HN 0.167 nan 8.150 nan 0.000 0.527 180 M N -0.143 119.506 119.600 0.082 0.000 2.535 180 M HA 0.616 5.098 4.480 0.004 0.000 0.314 180 M C -0.894 175.440 176.300 0.057 0.000 1.153 180 M CA -0.417 54.929 55.300 0.077 0.000 0.924 180 M CB 2.511 35.167 32.600 0.094 0.000 1.710 180 M HN 0.263 nan 8.290 nan 0.000 0.451 181 I N 0.945 121.545 120.570 0.050 0.000 2.619 181 I HA 0.562 4.734 4.170 0.004 0.000 0.292 181 I C -1.423 174.732 176.117 0.064 0.000 1.100 181 I CA -0.476 60.851 61.300 0.045 0.000 1.043 181 I CB 1.490 39.502 38.000 0.021 0.000 1.239 181 I HN 0.790 nan 8.210 nan 0.000 0.420 182 c N 5.746 124.376 118.600 0.051 0.000 2.399 182 c HA 1.016 5.588 4.570 0.004 0.000 0.348 182 c C 0.221 174.343 174.090 0.053 0.000 1.183 182 c CA -0.286 56.090 56.329 0.079 0.000 2.023 182 c CB 0.772 43.325 42.510 0.072 0.000 2.361 182 c HN 0.872 nan 8.230 nan 0.000 0.521 183 A N 0.900 123.778 122.820 0.097 0.000 2.604 183 A HA 0.925 5.248 4.320 0.004 0.000 0.295 183 A C -0.129 177.500 177.584 0.075 0.000 1.067 183 A CA 0.439 52.480 52.037 0.007 0.000 0.683 183 A CB 0.829 19.702 19.000 -0.211 0.000 1.281 183 A HN 2.600 nan 8.150 nan 0.000 0.407 184 G N -0.071 108.743 108.800 0.023 0.000 2.501 184 G HA2 0.496 4.458 3.960 0.004 0.000 0.213 184 G HA3 0.496 4.458 3.960 0.004 0.000 0.213 184 G C 0.872 175.773 174.900 0.002 0.000 1.158 184 G CA 1.620 46.736 45.100 0.025 0.000 1.079 184 G HN 2.673 nan 8.290 nan 0.000 0.586 185 A N -1.905 120.906 122.820 -0.016 0.000 2.816 185 A HA 0.077 4.400 4.320 0.004 0.000 0.270 185 A C 1.664 179.224 177.584 -0.040 0.000 1.413 185 A CA 2.780 54.783 52.037 -0.056 0.000 0.866 185 A CB -2.160 16.795 19.000 -0.075 0.000 1.032 185 A HN 2.635 nan 8.150 nan 0.000 0.642 186 S N -2.485 113.202 115.700 -0.022 0.000 2.663 186 S HA 0.513 4.985 4.470 0.004 0.000 0.243 186 S C 1.634 176.226 174.600 -0.012 0.000 1.009 186 S CA 1.013 59.204 58.200 -0.015 0.000 0.988 186 S CB 0.386 63.583 63.200 -0.007 0.000 0.896 186 S HN 2.443 nan 8.310 nan 0.000 0.502 187 G N 0.382 109.173 108.800 -0.016 0.000 2.192 187 G HA2 -0.163 3.799 3.960 0.004 0.000 0.193 187 G HA3 -0.163 3.799 3.960 0.004 0.000 0.193 187 G C 0.004 174.900 174.900 -0.005 0.000 0.999 187 G CA 0.006 45.100 45.100 -0.010 0.000 0.659 187 G HN 1.595 nan 8.290 nan 0.000 0.503 188 V N -2.688 117.223 119.914 -0.005 0.000 3.141 188 V HA 0.989 5.112 4.120 0.004 0.000 0.312 188 V C -0.299 175.797 176.094 0.004 0.000 1.157 188 V CA -0.163 62.136 62.300 -0.000 0.000 1.041 188 V CB 1.863 33.685 31.823 -0.002 0.000 1.071 188 V HN 1.550 nan 8.190 nan 0.000 0.441 189 S N 0.534 116.240 115.700 0.010 0.000 2.542 189 S HA 0.597 5.069 4.470 0.004 0.000 0.276 189 S C -0.561 174.051 174.600 0.019 0.000 1.148 189 S CA -0.272 57.937 58.200 0.016 0.000 0.886 189 S CB 1.888 65.090 63.200 0.003 0.000 1.109 189 S HN 1.261 nan 8.310 nan 0.000 0.458 190 S N 2.067 117.779 115.700 0.020 0.000 2.593 190 S HA 0.623 5.095 4.470 0.004 0.000 0.269 190 S C -0.111 174.498 174.600 0.015 0.000 1.334 190 S CA -0.325 57.881 58.200 0.011 0.000 1.015 190 S CB 0.893 64.076 63.200 -0.029 0.000 0.912 190 S HN 0.835 nan 8.310 nan 0.000 0.541 191 c N 1.862 120.488 118.600 0.043 0.000 3.340 191 c HA 0.561 5.133 4.570 0.004 0.000 0.333 191 c C -0.934 173.222 174.090 0.110 0.000 1.464 191 c CA -0.968 55.410 56.329 0.082 0.000 1.337 191 c CB 0.855 43.428 42.510 0.105 0.000 1.740 191 c HN 0.860 nan 8.230 nan 0.000 0.450 192 M N 2.500 122.189 119.600 0.149 0.000 2.336 192 M HA 0.324 4.807 4.480 0.004 0.000 0.371 192 M C 1.242 177.643 176.300 0.169 0.000 1.542 192 M CA 1.959 57.358 55.300 0.166 0.000 0.959 192 M CB -0.591 32.119 32.600 0.184 0.000 2.033 192 M HN 1.111 nan 8.290 nan 0.000 0.472 193 G N 1.782 110.696 108.800 0.190 0.000 2.253 193 G HA2 -0.191 3.772 3.960 0.004 0.000 0.209 193 G HA3 -0.191 3.772 3.960 0.004 0.000 0.209 193 G C 0.728 175.794 174.900 0.277 0.000 0.997 193 G CA 0.038 45.289 45.100 0.253 0.000 0.640 193 G HN 0.613 nan 8.290 nan 0.000 0.496 194 D N 0.980 121.482 120.400 0.171 0.000 2.305 194 D HA 0.185 4.827 4.640 0.004 0.000 0.206 194 D C 1.424 177.784 176.300 0.101 0.000 0.974 194 D CA 0.702 54.776 54.000 0.123 0.000 0.871 194 D CB 0.099 40.936 40.800 0.062 0.000 0.947 194 D HN 0.329 nan 8.370 nan 0.000 0.516 195 S N -0.599 115.171 115.700 0.117 0.000 2.561 195 S HA 0.233 4.705 4.470 0.004 0.000 0.294 195 S C 1.548 176.160 174.600 0.020 0.000 1.294 195 S CA 0.982 59.253 58.200 0.118 0.000 1.055 195 S CB 0.759 64.127 63.200 0.280 0.000 0.819 195 S HN 0.494 nan 8.310 nan 0.000 0.503 196 G N 2.208 111.010 108.800 0.002 0.000 2.253 196 G HA2 -0.212 3.750 3.960 0.004 0.000 0.251 196 G HA3 -0.212 3.750 3.960 0.004 0.000 0.251 196 G C 0.479 175.400 174.900 0.034 0.000 0.998 196 G CA 0.132 45.218 45.100 -0.023 0.000 0.621 196 G HN 1.146 nan 8.290 nan 0.000 0.524 197 G N 0.917 109.750 108.800 0.055 0.000 2.651 197 G HA2 0.569 4.531 3.960 0.004 0.000 0.260 197 G HA3 0.569 4.531 3.960 0.004 0.000 0.260 197 G C -1.838 173.103 174.900 0.068 0.000 1.216 197 G CA -0.097 45.041 45.100 0.064 0.000 0.913 197 G HN 0.413 nan 8.290 nan 0.000 0.535 198 P HA 0.337 nan 4.420 nan 0.000 0.284 198 P C -1.164 176.100 177.300 -0.060 0.000 1.258 198 P CA -0.574 62.533 63.100 0.013 0.000 0.824 198 P CB 2.045 33.783 31.700 0.064 0.000 1.038 199 L N 4.188 125.344 121.223 -0.112 0.000 2.377 199 L HA 0.392 4.734 4.340 0.004 0.000 0.270 199 L C -0.806 175.935 176.870 -0.215 0.000 0.991 199 L CA -0.823 53.867 54.840 -0.249 0.000 0.851 199 L CB 1.068 42.836 42.059 -0.484 0.000 1.218 199 L HN 0.199 nan 8.230 nan 0.000 0.420 200 V N 1.499 121.319 119.914 -0.156 0.000 2.667 200 V HA 0.852 4.975 4.120 0.004 0.000 0.308 200 V C -0.259 175.942 176.094 0.178 0.000 1.048 200 V CA -0.594 61.699 62.300 -0.011 0.000 0.928 200 V CB 1.283 33.172 31.823 0.109 0.000 1.004 200 V HN 0.824 nan 8.190 nan 0.000 0.444 201 c N 2.631 121.317 118.600 0.144 0.000 2.802 201 c HA 0.602 5.174 4.570 0.004 0.000 0.307 201 c C -0.016 174.126 174.090 0.087 0.000 1.222 201 c CA -1.048 55.369 56.329 0.148 0.000 1.580 201 c CB 1.794 44.296 42.510 -0.013 0.000 2.119 201 c HN 0.995 nan 8.230 nan 0.000 0.479 202 K N 1.472 121.791 120.400 -0.135 0.000 2.249 202 K HA 0.344 4.666 4.320 0.004 0.000 0.280 202 K C -0.322 176.258 176.600 -0.034 0.000 1.033 202 K CA 0.035 56.144 56.287 -0.298 0.000 0.946 202 K CB 0.746 32.922 32.500 -0.540 0.000 1.005 202 K HN 0.557 nan 8.250 nan 0.000 0.469 203 K N 3.437 123.824 120.400 -0.023 0.000 2.559 203 K HA 0.095 4.418 4.320 0.004 0.000 0.249 203 K C -0.865 175.705 176.600 -0.051 0.000 0.958 203 K CA -0.396 55.901 56.287 0.017 0.000 0.901 203 K CB 0.477 33.042 32.500 0.109 0.000 1.124 203 K HN 0.573 nan 8.250 nan 0.000 0.437 204 N N 3.166 121.823 118.700 -0.072 0.000 2.727 204 N HA -0.215 4.527 4.740 0.004 0.000 0.249 204 N C 0.551 176.011 175.510 -0.083 0.000 1.048 204 N CA 1.520 54.528 53.050 -0.070 0.000 0.714 204 N CB -1.253 37.203 38.487 -0.052 0.000 0.959 204 N HN 1.117 nan 8.380 nan 0.000 0.544 205 G N -2.187 106.536 108.800 -0.129 0.000 2.225 205 G HA2 -0.161 3.802 3.960 0.004 0.000 0.254 205 G HA3 -0.161 3.802 3.960 0.004 0.000 0.254 205 G C 0.150 174.925 174.900 -0.208 0.000 0.988 205 G CA 0.793 45.793 45.100 -0.166 0.000 0.625 205 G HN 1.256 nan 8.290 nan 0.000 0.527 206 A N -0.334 122.391 122.820 -0.158 0.000 2.304 206 A HA 0.633 4.955 4.320 0.004 0.000 0.323 206 A C -0.103 177.412 177.584 -0.116 0.000 1.195 206 A CA -0.596 51.381 52.037 -0.099 0.000 0.826 206 A CB 0.492 19.486 19.000 -0.011 0.000 1.184 206 A HN 0.601 nan 8.150 nan 0.000 0.496 207 W N 2.095 123.420 121.300 0.043 0.000 2.397 207 W HA 0.351 5.014 4.660 0.005 0.000 0.327 207 W C 0.214 176.611 176.519 -0.204 0.000 1.421 207 W CA 0.777 58.113 57.345 -0.015 0.000 1.288 207 W CB 0.791 30.326 29.460 0.124 0.000 1.312 207 W HN 0.581 nan 8.180 nan 0.000 0.559 208 T N 4.565 119.157 114.554 0.063 0.000 2.841 208 T HA 0.291 4.643 4.350 0.004 0.000 0.283 208 T C -0.889 173.716 174.700 -0.158 0.000 1.000 208 T CA -0.900 61.162 62.100 -0.063 0.000 0.977 208 T CB 1.364 70.257 68.868 0.043 0.000 0.979 208 T HN 0.142 nan 8.240 nan 0.000 0.446 209 L N 4.498 125.601 121.223 -0.199 0.000 2.485 209 L HA 0.235 4.577 4.340 0.004 0.000 0.279 209 L C 0.778 177.507 176.870 -0.235 0.000 1.124 209 L CA 0.546 55.265 54.840 -0.203 0.000 0.888 209 L CB 0.075 42.040 42.059 -0.156 0.000 1.217 209 L HN 0.608 nan 8.230 nan 0.000 0.464 210 V N 4.176 123.892 119.914 -0.329 0.000 3.125 210 V HA 0.438 4.561 4.120 0.004 0.000 0.249 210 V C 1.029 176.982 176.094 -0.235 0.000 1.113 210 V CA 0.779 62.817 62.300 -0.436 0.000 1.106 210 V CB 0.009 31.404 31.823 -0.712 0.000 0.768 210 V HN 0.847 nan 8.190 nan 0.000 0.468 211 G N -0.635 108.055 108.800 -0.183 0.000 2.695 211 G HA2 0.713 4.675 3.960 0.004 0.000 0.290 211 G HA3 0.713 4.675 3.960 0.004 0.000 0.290 211 G C -1.707 173.220 174.900 0.045 0.000 1.410 211 G CA -0.555 44.510 45.100 -0.058 0.000 0.844 211 G HN 0.022 nan 8.290 nan 0.000 0.478 212 I N 0.901 121.569 120.570 0.163 0.000 2.447 212 I HA 0.245 4.417 4.170 0.004 0.000 0.287 212 I C 0.118 176.365 176.117 0.217 0.000 1.023 212 I CA -1.035 60.361 61.300 0.158 0.000 1.083 212 I CB 2.240 40.297 38.000 0.095 0.000 1.245 212 I HN 0.176 nan 8.210 nan 0.000 0.434 213 V N 5.103 125.138 119.914 0.202 0.000 2.625 213 V HA -0.084 4.039 4.120 0.004 0.000 0.305 213 V C 0.868 176.948 176.094 -0.024 0.000 1.055 213 V CA 0.883 63.156 62.300 -0.045 0.000 1.209 213 V CB 0.662 32.488 31.823 0.005 0.000 0.877 213 V HN 0.990 nan 8.190 nan 0.000 0.489 214 S N 4.735 120.328 115.700 -0.177 0.000 3.334 214 S HA 0.372 4.845 4.470 0.004 0.000 0.224 214 S C -0.096 174.536 174.600 0.054 0.000 0.959 214 S CA 0.085 58.340 58.200 0.093 0.000 0.815 214 S CB 0.581 63.848 63.200 0.110 0.000 0.861 214 S HN 0.897 nan 8.310 nan 0.000 0.596 215 W N -0.169 120.955 121.300 -0.292 0.000 2.961 215 W HA 0.643 5.304 4.660 0.003 0.000 0.368 215 W C -0.152 176.172 176.519 -0.324 0.000 1.213 215 W CA -0.399 56.763 57.345 -0.305 0.000 1.173 215 W CB 0.243 29.506 29.460 -0.329 0.000 1.487 215 W HN 0.625 nan 8.180 nan 0.000 0.585 216 G N 0.306 109.126 108.800 0.034 0.000 2.441 216 G HA2 0.275 4.238 3.960 0.004 0.000 0.225 216 G HA3 0.275 4.238 3.960 0.004 0.000 0.225 216 G C -1.088 173.999 174.900 0.313 0.000 1.200 216 G CA -0.179 44.881 45.100 -0.067 0.000 0.947 216 G HN 0.808 nan 8.290 nan 0.000 0.484 217 S N -0.063 115.860 115.700 0.372 0.000 2.563 217 S HA 0.287 4.760 4.470 0.004 0.000 0.294 217 S C 1.476 176.154 174.600 0.130 0.000 1.279 217 S CA 0.798 59.184 58.200 0.310 0.000 1.069 217 S CB 0.605 63.866 63.200 0.101 0.000 0.828 217 S HN 0.831 nan 8.310 nan 0.000 0.497 218 S N 2.830 118.600 115.700 0.117 0.000 2.555 218 S HA -0.005 4.467 4.470 0.004 0.000 0.230 218 S C 1.478 175.903 174.600 -0.290 0.000 0.978 218 S CA 0.963 59.167 58.200 0.007 0.000 0.934 218 S CB -0.124 63.118 63.200 0.070 0.000 0.766 218 S HN 0.970 nan 8.310 nan 0.000 0.533 219 T N -2.996 111.284 114.554 -0.458 0.000 3.145 219 T HA 0.192 4.545 4.350 0.004 0.000 0.281 219 T C 0.538 174.820 174.700 -0.697 0.000 1.003 219 T CA -0.155 61.253 62.100 -1.153 0.000 0.901 219 T CB -0.892 67.594 68.868 -0.636 0.000 1.112 219 T HN 0.207 nan 8.240 nan 0.000 0.535 220 c N 1.902 120.316 118.600 -0.310 0.000 4.235 220 c HA -0.144 4.429 4.570 0.004 0.000 0.301 220 c C 1.024 175.071 174.090 -0.071 0.000 1.409 220 c CA 0.368 56.636 56.329 -0.103 0.000 2.024 220 c CB -3.304 39.204 42.510 -0.003 0.000 1.286 220 c HN 0.907 nan 8.230 nan 0.000 0.746 221 S N 0.764 116.412 115.700 -0.087 0.000 2.549 221 S HA 0.344 4.817 4.470 0.004 0.000 0.283 221 S C 1.454 176.018 174.600 -0.060 0.000 1.320 221 S CA 0.601 58.759 58.200 -0.071 0.000 1.058 221 S CB 0.861 64.005 63.200 -0.093 0.000 0.882 221 S HN 0.955 nan 8.310 nan 0.000 0.498 222 T N 0.957 115.484 114.554 -0.045 0.000 3.148 222 T HA 0.041 4.393 4.350 0.004 0.000 0.253 222 T C 1.231 175.894 174.700 -0.061 0.000 1.134 222 T CA 0.600 62.677 62.100 -0.038 0.000 1.051 222 T CB -0.347 68.510 68.868 -0.019 0.000 0.959 222 T HN 0.618 nan 8.240 nan 0.000 0.525 223 S N 0.627 116.269 115.700 -0.096 0.000 2.554 223 S HA 0.231 4.703 4.470 0.004 0.000 0.226 223 S C 0.712 175.177 174.600 -0.226 0.000 0.980 223 S CA -0.331 57.794 58.200 -0.125 0.000 0.939 223 S CB -0.220 62.916 63.200 -0.107 0.000 0.832 223 S HN 0.685 nan 8.310 nan 0.000 0.486 224 T N -0.077 114.317 114.554 -0.266 0.000 2.918 224 T HA 0.670 5.022 4.350 0.004 0.000 0.286 224 T C -3.458 171.123 174.700 -0.198 0.000 1.026 224 T CA -2.532 59.287 62.100 -0.468 0.000 1.031 224 T CB 1.240 69.712 68.868 -0.659 0.000 1.046 224 T HN -0.148 nan 8.240 nan 0.000 0.479 225 P HA 0.345 nan 4.420 nan 0.000 0.271 225 P C 0.269 177.682 177.300 0.188 0.000 1.220 225 P CA 0.015 63.177 63.100 0.103 0.000 0.768 225 P CB 0.337 32.160 31.700 0.205 0.000 0.848 226 G N 2.091 110.937 108.800 0.078 0.000 2.420 226 G HA2 0.489 4.451 3.960 0.004 0.000 0.284 226 G HA3 0.489 4.451 3.960 0.004 0.000 0.284 226 G C -0.899 173.863 174.900 -0.231 0.000 1.177 226 G CA -0.374 44.678 45.100 -0.081 0.000 0.841 226 G HN 0.341 nan 8.290 nan 0.000 0.527 227 V N 1.638 121.106 119.914 -0.744 0.000 2.459 227 V HA 0.520 4.642 4.120 0.004 0.000 0.295 227 V C -1.017 174.598 176.094 -0.799 0.000 1.029 227 V CA -0.697 61.106 62.300 -0.829 0.000 0.874 227 V CB 0.966 31.716 31.823 -1.787 0.000 0.985 227 V HN 0.642 nan 8.190 nan 0.000 0.438 228 Y N 1.337 121.467 120.300 -0.283 0.000 2.570 228 Y HA 0.749 5.302 4.550 0.004 0.000 0.345 228 Y C 0.469 176.330 175.900 -0.065 0.000 1.014 228 Y CA -1.077 56.941 58.100 -0.137 0.000 1.063 228 Y CB 1.734 40.130 38.460 -0.107 0.000 1.272 228 Y HN 0.725 nan 8.280 nan 0.000 0.477 229 A N 2.156 125.059 122.820 0.139 0.000 2.450 229 A HA 0.330 4.652 4.320 0.004 0.000 0.255 229 A C 0.246 177.885 177.584 0.092 0.000 1.096 229 A CA -0.519 51.585 52.037 0.112 0.000 0.778 229 A CB -0.013 19.048 19.000 0.102 0.000 1.031 229 A HN 0.787 nan 8.150 nan 0.000 0.494 230 R N 3.463 124.007 120.500 0.072 0.000 2.272 230 R HA 0.262 4.604 4.340 0.004 0.000 0.334 230 R C 0.423 176.752 176.300 0.048 0.000 1.117 230 R CA -0.314 55.816 56.100 0.049 0.000 0.966 230 R CB 0.165 30.498 30.300 0.055 0.000 1.049 230 R HN 0.572 nan 8.270 nan 0.000 0.477 231 V N 3.193 123.122 119.914 0.025 0.000 2.469 231 V HA -0.274 3.848 4.120 0.004 0.000 0.251 231 V C 2.371 178.500 176.094 0.059 0.000 1.064 231 V CA 2.368 64.691 62.300 0.037 0.000 1.066 231 V CB -0.671 31.150 31.823 -0.004 0.000 0.667 231 V HN 0.922 nan 8.190 nan 0.000 0.461 232 T N -0.930 113.663 114.554 0.066 0.000 2.833 232 T HA -0.123 4.229 4.350 0.004 0.000 0.269 232 T C 1.772 176.522 174.700 0.083 0.000 1.054 232 T CA 1.420 63.576 62.100 0.094 0.000 1.135 232 T CB -0.392 68.556 68.868 0.132 0.000 0.869 232 T HN 0.496 nan 8.240 nan 0.000 0.466 233 A N 0.615 123.481 122.820 0.076 0.000 2.169 233 A HA 0.486 4.809 4.320 0.004 0.000 0.212 233 A C 2.035 179.669 177.584 0.083 0.000 1.153 233 A CA 0.384 52.464 52.037 0.071 0.000 0.756 233 A CB -0.381 18.656 19.000 0.061 0.000 0.813 233 A HN 0.572 nan 8.150 nan 0.000 0.471 234 L N -1.801 119.482 121.223 0.100 0.000 2.817 234 L HA 0.170 4.513 4.340 0.004 0.000 0.248 234 L C 1.867 178.870 176.870 0.222 0.000 1.133 234 L CA 0.007 54.937 54.840 0.150 0.000 0.935 234 L CB 0.519 42.647 42.059 0.114 0.000 1.266 234 L HN 0.153 nan 8.230 nan 0.000 0.535 235 V N 0.866 120.865 119.914 0.142 0.000 2.515 235 V HA -0.208 3.915 4.120 0.004 0.000 0.250 235 V C 2.124 178.264 176.094 0.077 0.000 1.058 235 V CA 1.889 64.251 62.300 0.103 0.000 1.064 235 V CB -0.180 31.679 31.823 0.060 0.000 0.675 235 V HN 0.523 nan 8.190 nan 0.000 0.461 236 N N -0.680 118.077 118.700 0.094 0.000 2.188 236 N HA -0.208 4.534 4.740 0.004 0.000 0.184 236 N C 1.390 176.941 175.510 0.068 0.000 1.018 236 N CA 1.877 54.962 53.050 0.059 0.000 0.858 236 N CB -0.535 37.993 38.487 0.068 0.000 0.989 236 N HN 0.817 nan 8.380 nan 0.000 0.426 237 W N 1.856 123.143 121.300 -0.022 0.000 2.363 237 W HA -0.096 4.567 4.660 0.004 0.000 0.296 237 W C 1.807 178.287 176.519 -0.065 0.000 1.212 237 W CA 0.832 58.163 57.345 -0.024 0.000 1.260 237 W CB -0.326 29.139 29.460 0.008 0.000 1.131 237 W HN -0.236 nan 8.180 nan 0.000 0.530 238 V N 1.291 121.152 119.914 -0.088 0.000 2.261 238 V HA -0.347 3.776 4.120 0.004 0.000 0.246 238 V C 2.632 178.442 176.094 -0.473 0.000 1.047 238 V CA 2.251 64.330 62.300 -0.370 0.000 1.015 238 V CB -1.105 30.671 31.823 -0.078 0.000 0.642 238 V HN 0.189 nan 8.190 nan 0.000 0.446 239 Q N -0.226 119.403 119.800 -0.285 0.000 2.135 239 Q HA -0.260 4.082 4.340 0.004 0.000 0.204 239 Q C 2.235 178.038 176.000 -0.328 0.000 0.981 239 Q CA 1.770 57.406 55.803 -0.279 0.000 0.856 239 Q CB -0.422 28.221 28.738 -0.159 0.000 0.902 239 Q HN 0.711 nan 8.270 nan 0.000 0.425 240 Q N -0.372 119.241 119.800 -0.311 0.000 2.084 240 Q HA -0.093 4.249 4.340 0.004 0.000 0.202 240 Q C 2.091 177.842 176.000 -0.414 0.000 0.978 240 Q CA 1.696 57.325 55.803 -0.289 0.000 0.844 240 Q CB -0.020 28.596 28.738 -0.203 0.000 0.898 240 Q HN 0.352 nan 8.270 nan 0.000 0.426 241 T N 1.247 115.404 114.554 -0.662 0.000 2.777 241 T HA -0.084 4.269 4.350 0.004 0.000 0.266 241 T C 1.809 176.021 174.700 -0.813 0.000 1.040 241 T CA 0.852 62.478 62.100 -0.789 0.000 1.141 241 T CB -0.144 68.021 68.868 -1.172 0.000 0.868 241 T HN 0.178 nan 8.240 nan 0.000 0.444 242 L N 0.837 121.519 121.223 -0.901 0.000 2.027 242 L HA -0.046 4.297 4.340 0.004 0.000 0.206 242 L C 3.118 179.701 176.870 -0.480 0.000 1.074 242 L CA 1.310 55.578 54.840 -0.954 0.000 0.745 242 L CB -0.857 40.659 42.059 -0.905 0.000 0.898 242 L HN 0.240 nan 8.230 nan 0.000 0.433 243 A N 0.140 122.745 122.820 -0.359 0.000 1.972 243 A HA -0.097 4.226 4.320 0.004 0.000 0.219 243 A C 2.340 179.832 177.584 -0.153 0.000 1.169 243 A CA 1.714 53.626 52.037 -0.209 0.000 0.635 243 A CB -0.483 18.413 19.000 -0.173 0.000 0.810 243 A HN 0.421 nan 8.150 nan 0.000 0.446 244 A N -1.292 121.419 122.820 -0.182 0.000 2.238 244 A HA 0.234 4.556 4.320 0.004 0.000 0.210 244 A C 0.779 178.335 177.584 -0.047 0.000 1.179 244 A CA 0.033 52.010 52.037 -0.100 0.000 0.827 244 A CB -0.051 18.892 19.000 -0.095 0.000 0.856 244 A HN 0.523 nan 8.150 nan 0.000 0.488 245 N N 0.000 118.660 118.700 -0.066 0.000 1.763 245 N HA 0.000 4.742 4.740 0.004 0.000 0.220 245 N CA 0.000 53.104 53.050 0.090 0.000 0.885 245 N CB 0.000 38.560 38.487 0.122 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667