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 3ifp_1_E DATA FIRST_RESID 2 DATA SEQUENCE VTLKESGPGI LQPSQTLSLT cSFSGFSLST NGMGVSWIRQ PSGKGLEWLA DATA SEQUENCE HIYWDEDKRY NPSLKSRLTI SKDTSNNQVF LKITNVDTAD TATYYcARRR DATA SEQUENCE IIYDVEDYFD YWGQGTTLTV SSAKTTPPSV YPLAPGXXXX XXSMVTLGcL DATA SEQUENCE VKGYFPEPVT VTWNSGSLSS GVHTFPAVLQ SDLYTLSSSV TVPSSTWPSE DATA SEQUENCE TVTcNVAHPA SSTKVDKKIV PR 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 175.982 176.094 -0.187 0.000 1.182 2 V CA 0.000 62.169 62.300 -0.218 0.000 1.235 2 V CB 0.000 31.489 31.823 -0.557 0.000 1.184 3 T N 2.551 117.098 114.554 -0.012 0.000 2.864 3 T HA 0.964 5.314 4.350 -0.000 0.000 0.299 3 T C -1.376 173.408 174.700 0.139 0.000 1.166 3 T CA -0.839 61.296 62.100 0.058 0.000 1.007 3 T CB 2.273 71.166 68.868 0.042 0.000 1.219 3 T HN 0.437 nan 8.240 nan 0.000 0.506 4 L N 0.530 121.846 121.223 0.155 0.000 2.434 4 L HA 0.749 5.089 4.340 -0.000 0.000 0.260 4 L C -0.576 176.367 176.870 0.123 0.000 0.983 4 L CA -0.758 54.178 54.840 0.160 0.000 0.820 4 L CB 2.456 44.618 42.059 0.172 0.000 1.361 4 L HN 0.860 nan 8.230 nan 0.000 0.410 5 K N 1.625 122.083 120.400 0.097 0.000 2.578 5 K HA 0.532 4.852 4.320 -0.000 0.000 0.250 5 K C -1.291 175.374 176.600 0.109 0.000 0.955 5 K CA -0.565 55.781 56.287 0.097 0.000 0.825 5 K CB 1.425 33.967 32.500 0.071 0.000 1.151 5 K HN 0.572 nan 8.250 nan 0.000 0.432 6 E N 1.355 121.641 120.200 0.143 0.000 2.283 6 E HA 0.257 4.607 4.350 -0.000 0.000 0.278 6 E C -0.840 175.865 176.600 0.174 0.000 1.027 6 E CA -0.176 56.351 56.400 0.212 0.000 0.843 6 E CB 1.525 31.399 29.700 0.290 0.000 1.062 6 E HN 0.558 nan 8.360 nan 0.000 0.401 7 S N 0.563 116.374 115.700 0.185 0.000 2.667 7 S HA 0.975 5.445 4.470 -0.000 0.000 0.292 7 S C -0.040 174.622 174.600 0.104 0.000 1.126 7 S CA -0.610 57.663 58.200 0.122 0.000 0.881 7 S CB 2.119 65.380 63.200 0.100 0.000 1.132 7 S HN 0.778 nan 8.310 nan 0.000 0.492 8 G N 0.231 109.063 108.800 0.054 0.000 2.356 8 G HA2 0.446 4.406 3.960 -0.000 0.000 0.300 8 G HA3 0.446 4.406 3.960 -0.000 0.000 0.300 8 G C -3.648 171.247 174.900 -0.009 0.000 1.331 8 G CA -0.932 44.173 45.100 0.008 0.000 0.905 8 G HN 0.674 nan 8.290 nan 0.000 0.587 9 P HA 0.505 nan 4.420 nan 0.000 0.287 9 P C 0.460 177.746 177.300 -0.023 0.000 1.294 9 P CA 0.128 63.214 63.100 -0.023 0.000 0.776 9 P CB 1.282 32.964 31.700 -0.030 0.000 0.889 10 G N 3.777 112.575 108.800 -0.004 0.000 2.415 10 G HA2 0.518 4.478 3.960 -0.000 0.000 0.269 10 G HA3 0.518 4.478 3.960 -0.000 0.000 0.269 10 G C -0.201 174.710 174.900 0.019 0.000 1.209 10 G CA -0.560 44.545 45.100 0.007 0.000 0.835 10 G HN 0.623 nan 8.290 nan 0.000 0.534 11 I N 0.114 120.710 120.570 0.044 0.000 8.311 11 I HA -0.211 3.959 4.170 -0.000 0.000 0.126 11 I C -0.287 175.867 176.117 0.061 0.000 1.853 11 I CA 0.207 61.557 61.300 0.083 0.000 2.041 11 I CB -0.974 37.090 38.000 0.106 0.000 3.804 11 I HN 0.392 nan 8.210 nan 0.000 0.170 12 L N 6.286 127.548 121.223 0.064 0.000 2.277 12 L HA 0.607 4.947 4.340 -0.000 0.000 0.254 12 L C -0.337 176.563 176.870 0.051 0.000 1.044 12 L CA -0.798 54.064 54.840 0.036 0.000 0.842 12 L CB 2.055 44.115 42.059 0.003 0.000 1.422 12 L HN 0.502 nan 8.230 nan 0.000 0.422 13 Q N 0.353 120.168 119.800 0.026 0.000 2.348 13 Q HA 0.428 4.768 4.340 -0.000 0.000 0.271 13 Q C -2.533 173.469 176.000 0.003 0.000 1.067 13 Q CA -2.138 53.675 55.803 0.016 0.000 0.839 13 Q CB 1.638 30.379 28.738 0.005 0.000 1.354 13 Q HN 0.217 nan 8.270 nan 0.000 0.447 14 P HA -0.155 nan 4.420 nan 0.000 0.260 14 P C 0.185 177.480 177.300 -0.009 0.000 1.185 14 P CA 1.254 64.351 63.100 -0.005 0.000 0.763 14 P CB 0.408 32.101 31.700 -0.012 0.000 0.776 15 S N 0.676 116.371 115.700 -0.009 0.000 1.935 15 S HA -0.175 4.294 4.470 -0.000 0.000 0.248 15 S C 0.324 174.913 174.600 -0.019 0.000 1.122 15 S CA 0.205 58.397 58.200 -0.014 0.000 1.319 15 S CB -2.050 61.141 63.200 -0.015 0.000 1.625 15 S HN 0.484 nan 8.310 nan 0.000 0.569 16 Q N 1.315 121.104 119.800 -0.018 0.000 2.471 16 Q HA 0.495 4.835 4.340 -0.000 0.000 0.223 16 Q C -0.256 175.723 176.000 -0.034 0.000 1.045 16 Q CA 0.618 56.407 55.803 -0.023 0.000 0.956 16 Q CB 0.365 29.092 28.738 -0.018 0.000 1.249 16 Q HN 0.419 nan 8.270 nan 0.000 0.549 17 T N 1.670 116.198 114.554 -0.043 0.000 2.749 17 T HA 0.338 4.688 4.350 -0.000 0.000 0.287 17 T C -0.808 173.847 174.700 -0.077 0.000 0.970 17 T CA -0.547 61.518 62.100 -0.058 0.000 0.980 17 T CB 0.393 69.227 68.868 -0.057 0.000 0.924 17 T HN 0.246 nan 8.240 nan 0.000 0.456 18 L N 4.275 125.435 121.223 -0.104 0.000 2.290 18 L HA 0.511 4.851 4.340 -0.000 0.000 0.284 18 L C -0.279 176.492 176.870 -0.165 0.000 1.078 18 L CA 0.320 55.069 54.840 -0.150 0.000 0.815 18 L CB 0.785 42.712 42.059 -0.221 0.000 1.162 18 L HN 0.509 nan 8.230 nan 0.000 0.435 19 S N 6.555 122.167 115.700 -0.146 0.000 2.640 19 S HA 0.608 5.078 4.470 -0.000 0.000 0.320 19 S C -0.498 174.026 174.600 -0.127 0.000 1.097 19 S CA -0.557 57.565 58.200 -0.130 0.000 1.092 19 S CB 0.805 63.951 63.200 -0.091 0.000 0.988 19 S HN 0.537 nan 8.310 nan 0.000 0.470 20 L N 2.781 123.889 121.223 -0.191 0.000 2.317 20 L HA 0.592 4.932 4.340 -0.000 0.000 0.281 20 L C -0.088 176.825 176.870 0.072 0.000 1.024 20 L CA -0.422 54.304 54.840 -0.191 0.000 0.810 20 L CB 1.995 43.699 42.059 -0.591 0.000 1.240 20 L HN 0.511 nan 8.230 nan 0.000 0.427 21 T N 0.901 115.604 114.554 0.248 0.000 2.829 21 T HA 0.269 4.619 4.350 -0.000 0.000 0.280 21 T C -0.921 174.030 174.700 0.418 0.000 0.999 21 T CA -0.376 61.960 62.100 0.393 0.000 0.983 21 T CB 1.615 70.700 68.868 0.361 0.000 0.968 21 T HN 0.606 nan 8.240 nan 0.000 0.446 22 c N 3.496 122.286 118.600 0.315 0.000 2.321 22 c HA 0.650 5.220 4.570 -0.000 0.000 0.323 22 c C 0.116 174.229 174.090 0.039 0.000 1.191 22 c CA -0.466 55.952 56.329 0.148 0.000 1.455 22 c CB -0.989 41.468 42.510 -0.089 0.000 2.083 22 c HN 0.868 nan 8.230 nan 0.000 0.442 23 S N 5.754 121.469 115.700 0.025 0.000 2.438 23 S HA 0.688 5.158 4.470 -0.000 0.000 0.293 23 S C -0.453 174.123 174.600 -0.041 0.000 1.141 23 S CA -0.351 57.798 58.200 -0.084 0.000 1.080 23 S CB 0.303 63.458 63.200 -0.076 0.000 0.978 23 S HN 0.722 nan 8.310 nan 0.000 0.479 24 F N 0.811 120.661 119.950 -0.166 0.000 2.613 24 F HA 0.946 5.473 4.527 -0.000 0.000 0.342 24 F C 0.032 175.638 175.800 -0.324 0.000 1.066 24 F CA -0.975 56.887 58.000 -0.230 0.000 1.002 24 F CB 1.184 39.994 39.000 -0.317 0.000 1.319 24 F HN 0.519 nan 8.300 nan 0.000 0.495 25 S N -1.407 114.248 115.700 -0.075 0.000 2.595 25 S HA 0.639 5.109 4.470 -0.000 0.000 0.270 25 S C -0.125 174.429 174.600 -0.075 0.000 1.145 25 S CA -0.397 57.708 58.200 -0.158 0.000 0.825 25 S CB 0.939 64.057 63.200 -0.136 0.000 1.107 25 S HN 2.418 nan 8.310 nan 0.000 0.461 26 G N 0.042 108.812 108.800 -0.050 0.000 2.232 26 G HA2 -0.049 3.911 3.960 -0.000 0.000 0.226 26 G HA3 -0.049 3.911 3.960 -0.000 0.000 0.226 26 G C -0.172 174.821 174.900 0.155 0.000 0.996 26 G CA 0.509 45.630 45.100 0.035 0.000 0.626 26 G HN 1.965 nan 8.290 nan 0.000 0.509 27 F N -0.569 119.427 119.950 0.078 0.000 2.726 27 F HA 0.900 5.427 4.527 -0.000 0.000 0.324 27 F C -0.351 175.557 175.800 0.180 0.000 1.140 27 F CA -1.091 56.947 58.000 0.062 0.000 0.964 27 F CB 1.411 40.393 39.000 -0.030 0.000 1.399 27 F HN 0.465 nan 8.300 nan 0.000 0.491 28 S N 0.454 116.338 115.700 0.306 0.000 2.547 28 S HA 0.485 4.955 4.470 -0.000 0.000 0.281 28 S C -0.305 174.473 174.600 0.297 0.000 1.118 28 S CA -0.701 57.651 58.200 0.254 0.000 0.947 28 S CB 1.431 64.726 63.200 0.157 0.000 1.053 28 S HN 0.883 nan 8.310 nan 0.000 0.482 29 L N 3.869 125.272 121.223 0.299 0.000 2.650 29 L HA 0.084 4.424 4.340 -0.000 0.000 0.235 29 L C 1.746 178.777 176.870 0.268 0.000 1.149 29 L CA 0.607 55.599 54.840 0.254 0.000 0.887 29 L CB -0.136 42.068 42.059 0.241 0.000 1.021 29 L HN 0.840 nan 8.230 nan 0.000 0.441 30 S N -3.726 112.109 115.700 0.224 0.000 2.524 30 S HA 0.049 4.519 4.470 -0.000 0.000 0.215 30 S C 0.895 175.580 174.600 0.142 0.000 0.986 30 S CA -0.391 57.943 58.200 0.222 0.000 0.911 30 S CB -0.178 63.123 63.200 0.169 0.000 0.805 30 S HN 0.183 nan 8.310 nan 0.000 0.501 31 T N 4.672 119.267 114.554 0.069 0.000 2.784 31 T HA 0.166 4.516 4.350 -0.000 0.000 0.291 31 T C 0.110 174.603 174.700 -0.345 0.000 0.942 31 T CA -0.148 61.914 62.100 -0.063 0.000 1.161 31 T CB -0.167 68.691 68.868 -0.017 0.000 0.885 31 T HN 0.490 nan 8.240 nan 0.000 0.534 32 N N 2.629 121.043 118.700 -0.477 0.000 2.132 32 N HA 0.035 4.775 4.740 -0.000 0.000 0.280 32 N C 1.398 176.241 175.510 -1.111 0.000 1.318 32 N CA 1.863 54.321 53.050 -0.988 0.000 0.822 32 N CB -0.214 38.011 38.487 -0.437 0.000 1.058 32 N HN 0.891 nan 8.380 nan 0.000 0.489 33 G N 2.106 109.603 108.800 -2.172 0.000 2.234 33 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.235 33 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.235 33 G C 0.318 175.017 174.900 -0.335 0.000 0.997 33 G CA 0.354 44.778 45.100 -1.127 0.000 0.623 33 G HN 0.738 nan 8.290 nan 0.000 0.514 34 M N 1.412 120.860 119.600 -0.252 0.000 2.232 34 M HA 0.553 5.033 4.480 -0.000 0.000 0.321 34 M C 0.773 177.182 176.300 0.182 0.000 1.101 34 M CA 1.335 56.624 55.300 -0.018 0.000 1.181 34 M CB 0.894 33.498 32.600 0.007 0.000 1.432 34 M HN 1.291 nan 8.290 nan 0.000 0.457 35 G N 1.485 110.278 108.800 -0.012 0.000 2.519 35 G HA2 0.572 4.532 3.960 -0.000 0.000 0.292 35 G HA3 0.572 4.532 3.960 -0.000 0.000 0.292 35 G C -2.278 172.462 174.900 -0.266 0.000 1.507 35 G CA -0.788 44.239 45.100 -0.122 0.000 0.806 35 G HN 0.744 nan 8.290 nan 0.000 0.523 36 V N 0.517 120.173 119.914 -0.429 0.000 2.823 36 V HA 0.875 4.995 4.120 -0.000 0.000 0.312 36 V C 0.313 176.187 176.094 -0.366 0.000 1.072 36 V CA -0.246 61.854 62.300 -0.332 0.000 0.937 36 V CB 1.744 33.380 31.823 -0.312 0.000 1.013 36 V HN 1.407 nan 8.190 nan 0.000 0.430 37 S N 1.840 117.501 115.700 -0.066 0.000 2.709 37 S HA 0.805 5.275 4.470 -0.000 0.000 0.302 37 S C -1.735 172.784 174.600 -0.135 0.000 1.127 37 S CA -0.770 57.497 58.200 0.111 0.000 0.905 37 S CB 1.875 65.547 63.200 0.787 0.000 1.151 37 S HN 0.538 nan 8.310 nan 0.000 0.510 38 W N 0.171 121.425 121.300 -0.078 0.000 2.632 38 W HA 0.770 5.430 4.660 -0.000 0.000 0.328 38 W C -0.759 175.691 176.519 -0.115 0.000 1.044 38 W CA -0.567 56.732 57.345 -0.077 0.000 1.225 38 W CB 1.544 30.975 29.460 -0.047 0.000 1.396 38 W HN 0.574 nan 8.180 nan 0.000 0.499 39 I N 3.624 124.326 120.570 0.220 0.000 2.619 39 I HA 0.491 4.661 4.170 -0.000 0.000 0.292 39 I C -0.412 175.849 176.117 0.240 0.000 1.100 39 I CA -1.327 60.081 61.300 0.180 0.000 1.043 39 I CB 2.152 40.211 38.000 0.098 0.000 1.239 39 I HN 0.416 nan 8.210 nan 0.000 0.420 40 R N 4.725 125.268 120.500 0.073 0.000 2.807 40 R HA 0.733 5.073 4.340 -0.000 0.000 0.276 40 R C -1.290 174.963 176.300 -0.078 0.000 0.979 40 R CA -0.879 55.100 56.100 -0.202 0.000 0.928 40 R CB 2.340 32.174 30.300 -0.777 0.000 1.191 40 R HN 0.629 nan 8.270 nan 0.000 0.471 41 Q N 2.599 122.334 119.800 -0.108 0.000 2.295 41 Q HA 0.380 4.720 4.340 -0.000 0.000 0.259 41 Q C -2.667 173.319 176.000 -0.023 0.000 0.966 41 Q CA -2.150 53.660 55.803 0.011 0.000 0.763 41 Q CB 2.681 31.515 28.738 0.161 0.000 1.283 41 Q HN 0.490 nan 8.270 nan 0.000 0.445 42 P HA -0.043 nan 4.420 nan 0.000 0.270 42 P C -0.613 176.708 177.300 0.034 0.000 1.223 42 P CA 0.007 63.113 63.100 0.010 0.000 0.785 42 P CB 0.757 32.470 31.700 0.022 0.000 0.923 43 S N 1.873 117.600 115.700 0.045 0.000 2.515 43 S HA 0.303 4.773 4.470 -0.000 0.000 0.285 43 S C 1.163 175.794 174.600 0.052 0.000 1.265 43 S CA 0.626 58.858 58.200 0.053 0.000 1.079 43 S CB -1.631 61.608 63.200 0.064 0.000 0.877 43 S HN 0.906 nan 8.310 nan 0.000 0.493 44 G N 4.029 112.858 108.800 0.049 0.000 2.246 44 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.273 44 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.273 44 G C 0.054 174.978 174.900 0.039 0.000 1.055 44 G CA 0.477 45.603 45.100 0.043 0.000 0.851 44 G HN 0.697 nan 8.290 nan 0.000 0.500 45 K N -1.300 119.124 120.400 0.041 0.000 2.175 45 K HA 0.723 5.043 4.320 -0.000 0.000 0.257 45 K C 0.712 177.338 176.600 0.043 0.000 1.026 45 K CA -0.194 56.117 56.287 0.039 0.000 0.866 45 K CB 0.816 33.339 32.500 0.039 0.000 1.474 45 K HN 0.417 nan 8.250 nan 0.000 0.442 46 G N 0.473 109.300 108.800 0.046 0.000 2.502 46 G HA2 0.539 4.499 3.960 -0.000 0.000 0.305 46 G HA3 0.539 4.499 3.960 -0.000 0.000 0.305 46 G C -0.579 174.366 174.900 0.075 0.000 1.190 46 G CA -0.668 44.465 45.100 0.055 0.000 0.933 46 G HN 0.251 nan 8.290 nan 0.000 0.503 47 L N 0.234 121.514 121.223 0.095 0.000 2.331 47 L HA 0.358 4.697 4.340 -0.000 0.000 0.278 47 L C 0.448 177.405 176.870 0.145 0.000 1.106 47 L CA -0.199 54.725 54.840 0.140 0.000 0.824 47 L CB 1.305 43.469 42.059 0.176 0.000 1.142 47 L HN 0.588 nan 8.230 nan 0.000 0.443 48 E N 3.134 123.418 120.200 0.141 0.000 2.155 48 E HA 0.130 4.480 4.350 -0.000 0.000 0.264 48 E C -1.342 175.386 176.600 0.214 0.000 0.886 48 E CA -0.831 55.664 56.400 0.159 0.000 0.752 48 E CB 1.008 30.764 29.700 0.094 0.000 1.133 48 E HN 0.486 nan 8.360 nan 0.000 0.414 49 W N 6.256 127.604 121.300 0.081 0.000 2.216 49 W HA 0.184 4.844 4.660 -0.000 0.000 0.326 49 W C -0.409 176.183 176.519 0.122 0.000 1.319 49 W CA -0.109 57.289 57.345 0.089 0.000 1.213 49 W CB 0.635 30.153 29.460 0.096 0.000 1.171 49 W HN 0.674 nan 8.180 nan 0.000 0.557 50 L N 4.062 124.870 121.223 -0.690 0.000 2.435 50 L HA 0.543 4.883 4.340 -0.000 0.000 0.195 50 L C 0.730 177.061 176.870 -0.899 0.000 1.072 50 L CA 0.356 54.867 54.840 -0.548 0.000 0.833 50 L CB -0.492 41.469 42.059 -0.165 0.000 1.081 50 L HN 0.534 nan 8.230 nan 0.000 0.485 51 A N -1.277 120.862 122.820 -1.136 0.000 2.583 51 A HA 0.573 4.893 4.320 -0.000 0.000 0.292 51 A C -1.975 175.450 177.584 -0.266 0.000 1.045 51 A CA -0.399 51.172 52.037 -0.777 0.000 0.672 51 A CB 0.944 19.703 19.000 -0.402 0.000 1.283 51 A HN 0.288 nan 8.150 nan 0.000 0.419 52 H N -0.073 118.935 119.070 -0.103 0.000 2.806 52 H HA 0.788 5.344 4.556 -0.000 0.000 0.367 52 H C -1.619 173.647 175.328 -0.104 0.000 1.136 52 H CA -0.451 55.632 56.048 0.058 0.000 1.178 52 H CB 1.390 31.336 29.762 0.306 0.000 1.718 52 H HN 0.836 nan 8.280 nan 0.000 0.540 53 I N 5.387 125.571 120.570 -0.644 0.000 2.498 53 I HA 0.347 4.517 4.170 -0.000 0.000 0.290 53 I C -1.369 174.481 176.117 -0.445 0.000 1.032 53 I CA -0.652 60.439 61.300 -0.348 0.000 1.073 53 I CB 0.821 38.746 38.000 -0.126 0.000 1.251 53 I HN 0.627 nan 8.210 nan 0.000 0.426 54 Y N 4.838 125.100 120.300 -0.064 0.000 2.519 54 Y HA 0.202 4.752 4.550 -0.000 0.000 0.324 54 Y C 0.622 176.559 175.900 0.061 0.000 1.214 54 Y CA -0.226 57.913 58.100 0.066 0.000 1.260 54 Y CB 0.574 39.025 38.460 -0.016 0.000 1.311 54 Y HN 0.745 nan 8.280 nan 0.000 0.505 55 W N 0.615 122.030 121.300 0.191 0.000 2.363 55 W HA -0.139 4.521 4.660 -0.000 0.000 0.296 55 W C 0.931 177.515 176.519 0.108 0.000 1.212 55 W CA 1.408 58.825 57.345 0.119 0.000 1.260 55 W CB -0.347 29.173 29.460 0.100 0.000 1.131 55 W HN 0.529 nan 8.180 nan 0.000 0.530 56 D N 0.647 120.417 120.400 -1.051 0.000 2.344 56 D HA -0.073 4.567 4.640 -0.000 0.000 0.242 56 D C 0.357 176.467 176.300 -0.316 0.000 1.159 56 D CA 0.836 54.391 54.000 -0.742 0.000 0.859 56 D CB -0.810 39.400 40.800 -0.984 0.000 0.925 56 D HN 0.461 nan 8.370 nan 0.000 0.510 57 E N -1.173 118.941 120.200 -0.143 0.000 3.547 57 E HA -0.223 4.127 4.350 -0.000 0.000 0.300 57 E C -0.168 176.427 176.600 -0.007 0.000 0.857 57 E CA 1.165 57.549 56.400 -0.027 0.000 1.039 57 E CB -1.239 28.455 29.700 -0.010 0.000 1.524 57 E HN 0.471 nan 8.360 nan 0.000 0.457 58 D N 0.493 120.861 120.400 -0.053 0.000 2.378 58 D HA 0.211 4.851 4.640 -0.000 0.000 0.238 58 D C 0.077 176.511 176.300 0.222 0.000 1.180 58 D CA 0.651 54.656 54.000 0.008 0.000 0.895 58 D CB 0.587 41.254 40.800 -0.223 0.000 1.192 58 D HN 0.072 nan 8.370 nan 0.000 0.438 59 K N 1.602 122.121 120.400 0.198 0.000 2.509 59 K HA 0.582 4.902 4.320 -0.000 0.000 0.266 59 K C -0.661 176.037 176.600 0.164 0.000 0.987 59 K CA -0.955 55.414 56.287 0.137 0.000 0.868 59 K CB 2.212 34.722 32.500 0.016 0.000 1.421 59 K HN 0.187 nan 8.250 nan 0.000 0.444 60 R N 1.550 122.070 120.500 0.032 0.000 2.535 60 R HA 0.331 4.671 4.340 -0.000 0.000 0.274 60 R C -1.856 174.465 176.300 0.035 0.000 1.090 60 R CA -0.658 55.560 56.100 0.198 0.000 0.930 60 R CB 1.191 31.745 30.300 0.424 0.000 1.223 60 R HN 0.611 nan 8.270 nan 0.000 0.441 61 Y N 0.880 121.317 120.300 0.229 0.000 2.446 61 Y HA 0.306 4.856 4.550 -0.000 0.000 0.345 61 Y C 0.953 176.937 175.900 0.139 0.000 0.984 61 Y CA -0.804 57.336 58.100 0.067 0.000 1.058 61 Y CB 1.473 39.954 38.460 0.034 0.000 1.220 61 Y HN 0.420 nan 8.280 nan 0.000 0.455 62 N N 4.394 123.163 118.700 0.116 0.000 2.414 62 N HA -0.026 4.714 4.740 -0.000 0.000 0.268 62 N C -2.100 173.531 175.510 0.201 0.000 1.286 62 N CA -0.827 52.365 53.050 0.238 0.000 0.896 62 N CB 1.130 39.679 38.487 0.103 0.000 1.093 62 N HN 0.360 nan 8.380 nan 0.000 0.480 63 P HA -0.076 nan 4.420 nan 0.000 0.221 63 P C 1.186 178.543 177.300 0.094 0.000 1.150 63 P CA 0.916 64.102 63.100 0.143 0.000 0.800 63 P CB 0.078 31.860 31.700 0.136 0.000 0.787 64 S N -1.452 114.307 115.700 0.098 0.000 2.555 64 S HA 0.030 4.500 4.470 -0.000 0.000 0.230 64 S C 1.371 176.001 174.600 0.050 0.000 0.978 64 S CA 0.650 58.892 58.200 0.069 0.000 0.934 64 S CB -1.028 62.217 63.200 0.075 0.000 0.766 64 S HN 0.111 nan 8.310 nan 0.000 0.533 65 L N -0.532 120.720 121.223 0.050 0.000 2.948 65 L HA 0.384 4.724 4.340 -0.000 0.000 0.259 65 L C 0.859 177.721 176.870 -0.013 0.000 1.136 65 L CA -0.340 54.514 54.840 0.023 0.000 0.959 65 L CB -0.075 42.003 42.059 0.031 0.000 1.370 65 L HN 0.110 nan 8.230 nan 0.000 0.552 66 K N 1.789 122.187 120.400 -0.004 0.000 2.255 66 K HA -0.023 4.297 4.320 -0.000 0.000 0.269 66 K C 0.587 177.084 176.600 -0.173 0.000 1.158 66 K CA 0.974 57.191 56.287 -0.116 0.000 1.155 66 K CB 0.227 32.712 32.500 -0.024 0.000 0.889 66 K HN 0.216 nan 8.250 nan 0.000 0.440 67 S N 3.274 118.837 115.700 -0.227 0.000 6.452 67 S HA -0.046 4.424 4.470 -0.000 0.000 0.061 67 S C 0.580 175.104 174.600 -0.127 0.000 1.296 67 S CA -0.363 57.746 58.200 -0.153 0.000 1.207 67 S CB -0.548 62.601 63.200 -0.084 0.000 1.220 67 S HN 0.776 nan 8.310 nan 0.000 0.486 68 R N 0.953 121.397 120.500 -0.093 0.000 2.310 68 R HA 0.365 4.705 4.340 -0.000 0.000 0.202 68 R C -0.053 176.203 176.300 -0.074 0.000 0.933 68 R CA 0.376 56.434 56.100 -0.069 0.000 1.054 68 R CB 0.031 30.308 30.300 -0.039 0.000 0.985 68 R HN 0.379 nan 8.270 nan 0.000 0.489 69 L N 0.341 121.498 121.223 -0.109 0.000 2.334 69 L HA 0.421 4.761 4.340 -0.000 0.000 0.276 69 L C -0.283 176.552 176.870 -0.058 0.000 1.014 69 L CA -0.487 54.328 54.840 -0.043 0.000 0.815 69 L CB 2.303 44.425 42.059 0.105 0.000 1.268 69 L HN -0.176 nan 8.230 nan 0.000 0.428 70 T N 3.378 118.000 114.554 0.113 0.000 3.109 70 T HA 0.470 4.820 4.350 -0.000 0.000 0.311 70 T C -0.845 173.990 174.700 0.226 0.000 1.011 70 T CA -0.265 61.959 62.100 0.205 0.000 1.026 70 T CB 1.635 70.541 68.868 0.065 0.000 1.047 70 T HN 0.356 nan 8.240 nan 0.000 0.448 71 I N 3.440 124.188 120.570 0.295 0.000 2.493 71 I HA 0.761 4.931 4.170 -0.000 0.000 0.298 71 I C -0.461 175.756 176.117 0.167 0.000 0.998 71 I CA -0.179 61.211 61.300 0.149 0.000 1.137 71 I CB 1.243 39.255 38.000 0.019 0.000 1.310 71 I HN 0.806 nan 8.210 nan 0.000 0.445 72 S N 5.749 121.576 115.700 0.213 0.000 2.565 72 S HA 0.575 5.045 4.470 -0.000 0.000 0.269 72 S C -1.248 173.523 174.600 0.285 0.000 1.153 72 S CA -1.087 57.256 58.200 0.238 0.000 0.835 72 S CB 1.928 65.282 63.200 0.256 0.000 1.122 72 S HN 0.697 nan 8.310 nan 0.000 0.462 73 K N -0.281 120.265 120.400 0.244 0.000 2.350 73 K HA 0.721 5.041 4.320 -0.000 0.000 0.241 73 K C -1.634 175.132 176.600 0.277 0.000 0.994 73 K CA -0.781 55.625 56.287 0.198 0.000 0.839 73 K CB 1.563 34.155 32.500 0.153 0.000 1.244 73 K HN 0.452 nan 8.250 nan 0.000 0.443 74 D N 1.487 122.017 120.400 0.216 0.000 2.502 74 D HA 0.101 4.741 4.640 -0.000 0.000 0.301 74 D C 0.428 176.807 176.300 0.132 0.000 1.202 74 D CA -0.350 53.784 54.000 0.224 0.000 0.878 74 D CB 0.742 41.739 40.800 0.328 0.000 1.062 74 D HN 0.696 nan 8.370 nan 0.000 0.499 75 T N -0.815 113.829 114.554 0.150 0.000 2.594 75 T HA -0.319 4.031 4.350 -0.000 0.000 0.266 75 T C 1.988 176.740 174.700 0.086 0.000 1.070 75 T CA 2.185 64.376 62.100 0.152 0.000 1.166 75 T CB -0.641 68.315 68.868 0.147 0.000 0.862 75 T HN 0.329 nan 8.240 nan 0.000 0.436 76 S N 2.293 118.031 115.700 0.064 0.000 2.383 76 S HA -0.123 4.347 4.470 -0.000 0.000 0.229 76 S C 1.734 176.322 174.600 -0.020 0.000 1.030 76 S CA 1.195 59.412 58.200 0.028 0.000 1.002 76 S CB -0.517 62.704 63.200 0.034 0.000 0.829 76 S HN 0.462 nan 8.310 nan 0.000 0.467 77 N N 1.745 120.427 118.700 -0.030 0.000 2.279 77 N HA 0.197 4.937 4.740 -0.000 0.000 0.226 77 N C -0.772 174.582 175.510 -0.260 0.000 1.126 77 N CA -0.044 52.951 53.050 -0.091 0.000 0.846 77 N CB -0.305 38.175 38.487 -0.012 0.000 1.050 77 N HN 0.252 nan 8.380 nan 0.000 0.502 78 N N 1.537 120.005 118.700 -0.386 0.000 2.669 78 N HA -0.211 4.529 4.740 -0.000 0.000 0.266 78 N C -0.891 173.877 175.510 -1.237 0.000 1.024 78 N CA 0.969 53.341 53.050 -1.130 0.000 0.766 78 N CB -0.886 36.863 38.487 -1.230 0.000 0.898 78 N HN 0.516 nan 8.380 nan 0.000 0.548 79 Q N -1.081 118.439 119.800 -0.467 0.000 2.377 79 Q HA 0.710 5.050 4.340 -0.000 0.000 0.279 79 Q C -1.116 174.686 176.000 -0.330 0.000 1.049 79 Q CA -0.828 54.756 55.803 -0.366 0.000 0.825 79 Q CB 2.828 31.321 28.738 -0.408 0.000 1.401 79 Q HN 0.056 nan 8.270 nan 0.000 0.404 80 V N 2.437 122.083 119.914 -0.448 0.000 2.623 80 V HA 0.565 4.685 4.120 -0.000 0.000 0.304 80 V C -1.379 174.554 176.094 -0.269 0.000 1.054 80 V CA -0.616 61.517 62.300 -0.278 0.000 0.882 80 V CB 1.281 33.126 31.823 0.036 0.000 1.002 80 V HN 0.568 nan 8.190 nan 0.000 0.424 81 F N 4.839 124.985 119.950 0.327 0.000 2.538 81 F HA 0.840 5.367 4.527 -0.000 0.000 0.325 81 F C -0.328 175.512 175.800 0.066 0.000 1.066 81 F CA -1.074 57.051 58.000 0.208 0.000 0.946 81 F CB 1.816 40.869 39.000 0.089 0.000 1.199 81 F HN 0.344 nan 8.300 nan 0.000 0.473 82 L N 2.630 123.789 121.223 -0.106 0.000 2.409 82 L HA 0.564 4.904 4.340 -0.000 0.000 0.272 82 L C -1.118 175.580 176.870 -0.288 0.000 0.980 82 L CA -0.549 54.051 54.840 -0.400 0.000 0.826 82 L CB 1.747 43.065 42.059 -1.234 0.000 1.268 82 L HN 0.682 nan 8.230 nan 0.000 0.407 83 K N 5.685 125.992 120.400 -0.156 0.000 2.292 83 K HA 0.692 5.012 4.320 -0.000 0.000 0.257 83 K C -1.605 174.921 176.600 -0.123 0.000 0.940 83 K CA -0.544 55.663 56.287 -0.134 0.000 0.811 83 K CB 1.217 33.672 32.500 -0.074 0.000 1.120 83 K HN 0.731 nan 8.250 nan 0.000 0.428 84 I N 4.254 124.741 120.570 -0.139 0.000 2.411 84 I HA 0.167 4.337 4.170 -0.000 0.000 0.284 84 I C 0.163 176.233 176.117 -0.077 0.000 1.012 84 I CA -0.925 60.316 61.300 -0.099 0.000 1.119 84 I CB 1.762 39.703 38.000 -0.099 0.000 1.261 84 I HN 0.679 nan 8.210 nan 0.000 0.448 85 T N 1.473 115.990 114.554 -0.061 0.000 2.899 85 T HA 0.210 4.560 4.350 -0.000 0.000 0.295 85 T C 0.601 175.277 174.700 -0.039 0.000 1.033 85 T CA -0.517 61.553 62.100 -0.051 0.000 1.084 85 T CB 0.879 69.718 68.868 -0.049 0.000 0.979 85 T HN 0.684 nan 8.240 nan 0.000 0.532 86 N N 0.470 119.150 118.700 -0.033 0.000 2.614 86 N HA -0.173 4.567 4.740 -0.000 0.000 0.276 86 N C -0.135 175.365 175.510 -0.016 0.000 1.119 86 N CA 0.728 53.764 53.050 -0.023 0.000 0.742 86 N CB -1.659 36.815 38.487 -0.021 0.000 0.900 86 N HN 1.090 nan 8.380 nan 0.000 0.549 87 V N -1.222 118.683 119.914 -0.016 0.000 3.083 87 V HA 0.776 4.896 4.120 -0.000 0.000 0.306 87 V C 0.656 176.755 176.094 0.008 0.000 1.077 87 V CA -0.286 62.013 62.300 -0.002 0.000 1.073 87 V CB 1.778 33.597 31.823 -0.006 0.000 1.081 87 V HN 0.492 nan 8.190 nan 0.000 0.474 88 D N -0.179 120.234 120.400 0.022 0.000 2.664 88 D HA 0.336 4.976 4.640 -0.000 0.000 0.292 88 D C 1.025 177.348 176.300 0.038 0.000 1.214 88 D CA 0.333 54.346 54.000 0.021 0.000 0.932 88 D CB 1.958 42.766 40.800 0.013 0.000 1.420 88 D HN 0.873 nan 8.370 nan 0.000 0.471 89 T N -1.215 113.358 114.554 0.032 0.000 2.822 89 T HA -0.162 4.188 4.350 -0.000 0.000 0.270 89 T C 1.761 176.495 174.700 0.056 0.000 1.064 89 T CA 1.759 63.886 62.100 0.045 0.000 1.131 89 T CB -0.429 68.454 68.868 0.025 0.000 0.858 89 T HN 0.384 nan 8.240 nan 0.000 0.483 90 A N 2.060 124.907 122.820 0.046 0.000 2.019 90 A HA -0.086 4.234 4.320 -0.000 0.000 0.219 90 A C 2.003 179.628 177.584 0.068 0.000 1.164 90 A CA 1.543 53.610 52.037 0.049 0.000 0.644 90 A CB -0.544 18.480 19.000 0.039 0.000 0.805 90 A HN 0.573 nan 8.150 nan 0.000 0.449 91 D N -0.029 120.425 120.400 0.091 0.000 2.336 91 D HA 0.028 4.668 4.640 -0.000 0.000 0.229 91 D C -0.069 176.351 176.300 0.201 0.000 1.061 91 D CA 0.378 54.470 54.000 0.153 0.000 0.875 91 D CB -0.231 40.660 40.800 0.153 0.000 0.904 91 D HN 0.197 nan 8.370 nan 0.000 0.525 92 T N 1.507 116.145 114.554 0.140 0.000 2.817 92 T HA 0.416 4.766 4.350 -0.000 0.000 0.295 92 T C 0.266 175.033 174.700 0.112 0.000 0.958 92 T CA 0.073 62.262 62.100 0.149 0.000 1.157 92 T CB 0.771 69.718 68.868 0.131 0.000 0.898 92 T HN 0.192 nan 8.240 nan 0.000 0.536 93 A N 3.382 126.284 122.820 0.136 0.000 2.452 93 A HA 0.605 4.925 4.320 -0.000 0.000 0.294 93 A C -0.452 177.142 177.584 0.017 0.000 1.010 93 A CA -0.996 51.033 52.037 -0.013 0.000 0.613 93 A CB 0.699 19.551 19.000 -0.246 0.000 1.363 93 A HN 0.530 nan 8.150 nan 0.000 0.463 94 T N 1.270 115.760 114.554 -0.107 0.000 2.799 94 T HA 0.588 4.938 4.350 -0.000 0.000 0.286 94 T C -1.364 173.146 174.700 -0.317 0.000 0.973 94 T CA 0.509 62.528 62.100 -0.135 0.000 1.035 94 T CB 0.003 68.747 68.868 -0.207 0.000 0.932 94 T HN 0.332 nan 8.240 nan 0.000 0.469 95 Y N 2.595 122.787 120.300 -0.181 0.000 2.331 95 Y HA 0.482 5.032 4.550 -0.000 0.000 0.338 95 Y C -0.312 175.576 175.900 -0.020 0.000 0.976 95 Y CA -1.048 57.054 58.100 0.003 0.000 1.137 95 Y CB 0.698 39.239 38.460 0.135 0.000 1.172 95 Y HN 0.575 nan 8.280 nan 0.000 0.478 96 Y N 1.499 122.019 120.300 0.367 0.000 2.496 96 Y HA 0.593 5.142 4.550 -0.000 0.000 0.331 96 Y C 0.162 176.052 175.900 -0.016 0.000 1.140 96 Y CA -1.481 56.756 58.100 0.229 0.000 1.166 96 Y CB 1.276 39.916 38.460 0.300 0.000 1.249 96 Y HN 0.648 nan 8.280 nan 0.000 0.479 97 c N 0.472 118.951 118.600 -0.203 0.000 2.379 97 c HA 0.997 5.567 4.570 -0.000 0.000 0.323 97 c C -0.090 173.749 174.090 -0.420 0.000 1.262 97 c CA -0.859 55.071 56.329 -0.665 0.000 1.581 97 c CB -0.047 41.725 42.510 -1.229 0.000 2.221 97 c HN 0.990 nan 8.230 nan 0.000 0.497 98 A N 3.501 125.985 122.820 -0.561 0.000 2.380 98 A HA 0.867 5.187 4.320 -0.000 0.000 0.315 98 A C -0.324 177.111 177.584 -0.247 0.000 1.101 98 A CA -0.762 50.910 52.037 -0.609 0.000 0.771 98 A CB 1.039 19.167 19.000 -1.453 0.000 1.287 98 A HN 1.040 nan 8.150 nan 0.000 0.436 99 R N 0.533 120.943 120.500 -0.151 0.000 2.459 99 R HA 0.627 4.967 4.340 -0.000 0.000 0.281 99 R C -0.531 175.727 176.300 -0.070 0.000 1.050 99 R CA -0.361 55.613 56.100 -0.210 0.000 1.055 99 R CB 0.707 30.738 30.300 -0.450 0.000 1.045 99 R HN 0.779 nan 8.270 nan 0.000 0.495 100 R N 3.459 123.878 120.500 -0.135 0.000 2.585 100 R HA 0.209 4.549 4.340 -0.000 0.000 0.288 100 R C -1.140 175.056 176.300 -0.174 0.000 1.194 100 R CA -0.670 55.297 56.100 -0.222 0.000 1.006 100 R CB 0.895 30.918 30.300 -0.463 0.000 1.229 100 R HN 0.771 nan 8.270 nan 0.000 0.412 101 R N 5.300 125.665 120.500 -0.225 0.000 2.674 101 R HA 0.594 4.934 4.340 -0.000 0.000 0.266 101 R C 0.442 176.641 176.300 -0.169 0.000 1.016 101 R CA -0.743 55.262 56.100 -0.158 0.000 1.062 101 R CB 1.221 31.417 30.300 -0.173 0.000 1.142 101 R HN 0.588 nan 8.270 nan 0.000 0.517 102 I N -2.611 117.907 120.570 -0.086 0.000 4.300 102 I HA 0.388 4.558 4.170 -0.000 0.000 0.225 102 I C 0.684 176.697 176.117 -0.173 0.000 0.969 102 I CA -1.161 60.083 61.300 -0.094 0.000 1.550 102 I CB 0.410 38.432 38.000 0.037 0.000 1.257 102 I HN 0.514 nan 8.210 nan 0.000 0.395 103 I N -1.344 119.106 120.570 -0.199 0.000 4.588 103 I HA -0.365 3.805 4.170 -0.000 0.000 0.053 103 I C 0.107 175.934 176.117 -0.483 0.000 0.617 103 I CA 1.913 62.960 61.300 -0.421 0.000 0.853 103 I CB -2.503 35.066 38.000 -0.717 0.000 0.779 103 I HN 0.668 nan 8.210 nan 0.000 0.163 104 Y N 3.887 124.117 120.300 -0.117 0.000 2.353 104 Y HA 0.330 4.880 4.550 -0.000 0.000 0.340 104 Y C 1.436 177.244 175.900 -0.153 0.000 0.972 104 Y CA -0.524 57.506 58.100 -0.117 0.000 1.157 104 Y CB 0.274 38.664 38.460 -0.116 0.000 1.157 104 Y HN 0.281 nan 8.280 nan 0.000 0.495 105 D N 1.206 121.602 120.400 -0.006 0.000 2.351 105 D HA -0.139 4.501 4.640 -0.000 0.000 0.216 105 D C 1.195 177.441 176.300 -0.091 0.000 0.968 105 D CA 0.984 54.942 54.000 -0.070 0.000 0.899 105 D CB -0.365 40.410 40.800 -0.042 0.000 0.907 105 D HN 0.430 nan 8.370 nan 0.000 0.514 106 V N -2.973 116.912 119.914 -0.049 0.000 3.633 106 V HA 0.240 4.360 4.120 -0.000 0.000 0.283 106 V C 1.016 177.026 176.094 -0.140 0.000 1.305 106 V CA 0.148 62.434 62.300 -0.024 0.000 1.153 106 V CB -0.777 31.055 31.823 0.016 0.000 0.950 106 V HN 0.004 nan 8.190 nan 0.000 0.432 107 E N -0.316 119.648 120.200 -0.393 0.000 2.676 107 E HA 0.137 4.487 4.350 -0.000 0.000 0.225 107 E C -0.017 175.915 176.600 -1.113 0.000 0.944 107 E CA -0.088 55.922 56.400 -0.650 0.000 1.156 107 E CB 0.510 30.067 29.700 -0.238 0.000 1.117 107 E HN 0.383 nan 8.360 nan 0.000 0.523 108 D N 1.304 121.166 120.400 -0.897 0.000 2.517 108 D HA 0.096 4.736 4.640 -0.000 0.000 0.220 108 D C -1.012 174.907 176.300 -0.634 0.000 1.158 108 D CA 0.163 53.791 54.000 -0.619 0.000 0.992 108 D CB -0.411 40.192 40.800 -0.329 0.000 1.058 108 D HN 0.139 nan 8.370 nan 0.000 0.516 109 Y N -1.134 119.004 120.300 -0.270 0.000 2.818 109 Y HA 0.401 4.951 4.550 -0.000 0.000 0.341 109 Y C -1.151 174.514 175.900 -0.393 0.000 1.283 109 Y CA -1.612 56.289 58.100 -0.332 0.000 1.075 109 Y CB 0.463 38.832 38.460 -0.152 0.000 1.370 109 Y HN -0.198 nan 8.280 nan 0.000 0.448 110 F N 2.660 122.725 119.950 0.191 0.000 2.451 110 F HA 0.229 4.756 4.527 -0.000 0.000 0.356 110 F C 0.551 176.435 175.800 0.139 0.000 1.178 110 F CA -1.148 56.879 58.000 0.045 0.000 1.210 110 F CB 0.137 39.096 39.000 -0.069 0.000 1.504 110 F HN 0.540 nan 8.300 nan 0.000 0.598 111 D N 0.270 120.789 120.400 0.197 0.000 2.162 111 D HA -0.133 4.507 4.640 -0.000 0.000 0.203 111 D C -0.199 175.930 176.300 -0.284 0.000 0.967 111 D CA 1.109 55.025 54.000 -0.141 0.000 0.840 111 D CB -0.347 40.252 40.800 -0.334 0.000 0.972 111 D HN 0.259 nan 8.370 nan 0.000 0.482 112 Y N -1.075 119.355 120.300 0.215 0.000 2.361 112 Y HA 0.452 5.002 4.550 -0.000 0.000 0.337 112 Y C -0.827 175.180 175.900 0.178 0.000 0.965 112 Y CA -1.289 56.946 58.100 0.226 0.000 1.091 112 Y CB 1.290 39.824 38.460 0.123 0.000 1.182 112 Y HN -0.201 nan 8.280 nan 0.000 0.450 113 W N 1.050 122.438 121.300 0.146 0.000 2.781 113 W HA 0.726 5.386 4.660 -0.000 0.000 0.345 113 W C 0.441 177.021 176.519 0.101 0.000 1.085 113 W CA -1.329 56.047 57.345 0.050 0.000 1.198 113 W CB 1.371 30.772 29.460 -0.098 0.000 1.423 113 W HN 0.693 nan 8.180 nan 0.000 0.532 114 G N 0.977 109.979 108.800 0.336 0.000 2.621 114 G HA2 0.195 4.155 3.960 -0.000 0.000 0.271 114 G HA3 0.195 4.155 3.960 -0.000 0.000 0.271 114 G C 0.683 175.808 174.900 0.376 0.000 1.236 114 G CA -0.316 44.961 45.100 0.294 0.000 0.958 114 G HN 0.524 nan 8.290 nan 0.000 0.512 115 Q N -0.267 119.704 119.800 0.285 0.000 2.378 115 Q HA 0.191 4.531 4.340 -0.000 0.000 0.205 115 Q C 0.855 177.062 176.000 0.345 0.000 0.954 115 Q CA 1.134 57.097 55.803 0.267 0.000 0.901 115 Q CB -0.387 28.450 28.738 0.166 0.000 0.981 115 Q HN 1.853 nan 8.270 nan 0.000 0.483 116 G N 0.612 109.601 108.800 0.315 0.000 3.019 116 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.686 116 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.686 116 G C -0.899 174.003 174.900 0.003 0.000 1.056 116 G CA 0.019 45.107 45.100 -0.020 0.000 0.774 116 G HN 0.323 nan 8.290 nan 0.000 0.583 117 T N 1.058 115.627 114.554 0.025 0.000 2.918 117 T HA 0.782 5.132 4.350 -0.000 0.000 0.286 117 T C 0.460 175.207 174.700 0.078 0.000 1.026 117 T CA 0.269 62.411 62.100 0.071 0.000 1.031 117 T CB 1.476 70.412 68.868 0.113 0.000 1.046 117 T HN 0.768 nan 8.240 nan 0.000 0.479 118 T N 3.282 117.876 114.554 0.067 0.000 2.829 118 T HA 0.660 5.010 4.350 -0.000 0.000 0.282 118 T C -1.095 173.661 174.700 0.094 0.000 0.990 118 T CA -0.396 61.752 62.100 0.079 0.000 1.028 118 T CB 0.767 69.658 68.868 0.037 0.000 0.951 118 T HN 0.414 nan 8.240 nan 0.000 0.460 119 L N 3.573 124.890 121.223 0.155 0.000 2.386 119 L HA 0.682 5.022 4.340 -0.000 0.000 0.271 119 L C -0.651 176.304 176.870 0.142 0.000 0.993 119 L CA -0.109 54.806 54.840 0.127 0.000 0.819 119 L CB 2.324 44.455 42.059 0.120 0.000 1.294 119 L HN 0.583 nan 8.230 nan 0.000 0.414 120 T N 3.924 118.552 114.554 0.123 0.000 2.809 120 T HA 0.588 4.938 4.350 -0.000 0.000 0.284 120 T C -0.830 173.977 174.700 0.178 0.000 0.992 120 T CA -0.437 61.766 62.100 0.171 0.000 0.957 120 T CB 1.483 70.466 68.868 0.192 0.000 0.942 120 T HN 0.307 nan 8.240 nan 0.000 0.439 121 V N 2.991 123.001 119.914 0.161 0.000 2.370 121 V HA 0.803 4.923 4.120 -0.000 0.000 0.283 121 V C 0.093 176.255 176.094 0.113 0.000 1.023 121 V CA -0.330 62.041 62.300 0.120 0.000 0.857 121 V CB 1.345 33.215 31.823 0.079 0.000 0.985 121 V HN 0.951 nan 8.190 nan 0.000 0.443 122 S N 2.575 118.327 115.700 0.087 0.000 2.567 122 S HA 0.484 4.954 4.470 -0.000 0.000 0.270 122 S C 0.246 174.790 174.600 -0.092 0.000 1.152 122 S CA 0.120 58.308 58.200 -0.020 0.000 0.835 122 S CB 2.162 65.338 63.200 -0.040 0.000 1.115 122 S HN 0.843 nan 8.310 nan 0.000 0.459 123 S N 1.078 116.678 115.700 -0.167 0.000 2.629 123 S HA 0.546 5.016 4.470 -0.000 0.000 0.236 123 S C 0.584 175.051 174.600 -0.222 0.000 1.010 123 S CA 0.115 58.228 58.200 -0.145 0.000 0.981 123 S CB 0.353 63.499 63.200 -0.090 0.000 0.919 123 S HN 1.056 nan 8.310 nan 0.000 0.514 124 A N 2.189 124.758 122.820 -0.418 0.000 2.425 124 A HA 0.442 4.762 4.320 -0.000 0.000 0.242 124 A C 0.317 177.670 177.584 -0.384 0.000 1.077 124 A CA -0.067 51.684 52.037 -0.477 0.000 0.781 124 A CB 0.267 18.800 19.000 -0.777 0.000 1.020 124 A HN 0.442 nan 8.150 nan 0.000 0.494 125 K N 0.543 120.848 120.400 -0.157 0.000 2.095 125 K HA 0.375 4.695 4.320 -0.000 0.000 0.252 125 K C -0.173 176.521 176.600 0.155 0.000 0.977 125 K CA -0.423 55.867 56.287 0.005 0.000 0.900 125 K CB 1.026 33.535 32.500 0.016 0.000 1.060 125 K HN 0.720 nan 8.250 nan 0.000 0.449 126 T N 2.205 116.897 114.554 0.229 0.000 2.849 126 T HA -0.009 4.341 4.350 -0.000 0.000 0.289 126 T C -0.136 174.709 174.700 0.242 0.000 1.010 126 T CA 0.520 62.790 62.100 0.283 0.000 1.161 126 T CB -0.012 68.953 68.868 0.163 0.000 0.989 126 T HN 0.445 nan 8.240 nan 0.000 0.523 127 T N 6.088 120.846 114.554 0.340 0.000 2.933 127 T HA 0.536 4.886 4.350 -0.000 0.000 0.305 127 T C -2.761 172.160 174.700 0.369 0.000 1.092 127 T CA -1.243 61.025 62.100 0.280 0.000 1.008 127 T CB 2.274 71.280 68.868 0.229 0.000 1.102 127 T HN 0.245 nan 8.240 nan 0.000 0.469 128 P HA 0.530 nan 4.420 nan 0.000 0.290 128 P C -2.781 174.597 177.300 0.130 0.000 1.275 128 P CA -2.220 61.033 63.100 0.254 0.000 0.841 128 P CB -0.009 31.782 31.700 0.150 0.000 1.042 129 P HA 0.165 nan 4.420 nan 0.000 0.272 129 P C -0.418 176.846 177.300 -0.060 0.000 1.230 129 P CA 0.082 63.161 63.100 -0.034 0.000 0.788 129 P CB 0.371 31.916 31.700 -0.259 0.000 0.949 130 S N 0.334 115.984 115.700 -0.083 0.000 2.442 130 S HA 0.405 4.875 4.470 -0.000 0.000 0.297 130 S C -0.390 173.898 174.600 -0.520 0.000 1.131 130 S CA -0.547 57.476 58.200 -0.294 0.000 1.092 130 S CB 0.441 63.509 63.200 -0.221 0.000 0.998 130 S HN 0.109 nan 8.310 nan 0.000 0.478 131 V N 4.880 124.437 119.914 -0.595 0.000 2.417 131 V HA 0.463 4.583 4.120 -0.000 0.000 0.291 131 V C -1.405 174.375 176.094 -0.523 0.000 1.024 131 V CA -0.608 61.417 62.300 -0.458 0.000 0.861 131 V CB 0.751 32.423 31.823 -0.252 0.000 0.985 131 V HN 0.792 nan 8.190 nan 0.000 0.436 132 Y N 5.816 126.123 120.300 0.012 0.000 2.338 132 Y HA 0.497 5.047 4.550 -0.000 0.000 0.333 132 Y C -2.328 173.597 175.900 0.041 0.000 0.968 132 Y CA -3.210 54.908 58.100 0.030 0.000 1.123 132 Y CB 2.128 40.611 38.460 0.038 0.000 1.165 132 Y HN 0.433 nan 8.280 nan 0.000 0.452 133 P HA 0.197 nan 4.420 nan 0.000 0.276 133 P C -0.796 176.602 177.300 0.164 0.000 1.253 133 P CA 0.004 63.202 63.100 0.163 0.000 0.766 133 P CB 0.967 32.757 31.700 0.150 0.000 0.845 134 L N 3.110 124.427 121.223 0.157 0.000 2.287 134 L HA 0.543 4.883 4.340 -0.000 0.000 0.280 134 L C 0.819 177.735 176.870 0.077 0.000 1.055 134 L CA -0.704 54.207 54.840 0.117 0.000 0.863 134 L CB 0.802 42.930 42.059 0.115 0.000 1.245 134 L HN 0.325 nan 8.230 nan 0.000 0.432 135 A N 4.651 127.526 122.820 0.090 0.000 2.293 135 A HA 0.835 5.155 4.320 -0.000 0.000 0.302 135 A C -2.158 175.471 177.584 0.075 0.000 1.119 135 A CA -1.260 50.831 52.037 0.091 0.000 0.823 135 A CB 0.219 19.343 19.000 0.207 0.000 1.097 135 A HN 0.450 nan 8.150 nan 0.000 0.491 136 P HA 0.305 nan 4.420 nan 0.000 0.272 136 P C 0.915 178.260 177.300 0.075 0.000 1.254 136 P CA 0.246 63.382 63.100 0.060 0.000 0.795 136 P CB 0.157 31.902 31.700 0.076 0.000 1.022 145 M N 2.306 121.915 119.600 0.016 0.000 2.602 145 M HA 0.703 5.183 4.480 -0.000 0.000 0.312 145 M C -1.244 175.061 176.300 0.009 0.000 1.181 145 M CA -0.771 54.533 55.300 0.006 0.000 0.910 145 M CB 1.716 34.311 32.600 -0.008 0.000 1.723 145 M HN 0.285 nan 8.290 nan 0.000 0.459 146 V N 1.900 121.808 119.914 -0.010 0.000 2.588 146 V HA 0.669 4.789 4.120 -0.000 0.000 0.304 146 V C -0.895 175.119 176.094 -0.133 0.000 1.042 146 V CA -0.164 62.116 62.300 -0.035 0.000 0.877 146 V CB 2.342 34.189 31.823 0.041 0.000 0.996 146 V HN 0.919 nan 8.190 nan 0.000 0.425 147 T N 8.139 122.609 114.554 -0.140 0.000 2.770 147 T HA 0.604 4.954 4.350 -0.000 0.000 0.283 147 T C -0.379 174.176 174.700 -0.242 0.000 0.988 147 T CA -0.164 61.829 62.100 -0.179 0.000 0.957 147 T CB 0.787 69.603 68.868 -0.087 0.000 0.930 147 T HN 0.496 nan 8.240 nan 0.000 0.443 148 L N 2.178 123.181 121.223 -0.366 0.000 2.352 148 L HA 0.904 5.244 4.340 -0.000 0.000 0.269 148 L C 0.831 177.603 176.870 -0.164 0.000 1.034 148 L CA -0.802 53.822 54.840 -0.360 0.000 0.806 148 L CB 1.524 43.225 42.059 -0.595 0.000 1.244 148 L HN 0.744 nan 8.230 nan 0.000 0.447 149 G N -0.616 108.211 108.800 0.046 0.000 2.725 149 G HA2 0.589 4.549 3.960 -0.000 0.000 0.288 149 G HA3 0.589 4.549 3.960 -0.000 0.000 0.288 149 G C -2.120 172.989 174.900 0.349 0.000 1.399 149 G CA -0.436 44.801 45.100 0.229 0.000 0.859 149 G HN 0.720 nan 8.290 nan 0.000 0.479 150 c N 0.734 119.530 118.600 0.327 0.000 2.871 150 c HA 0.672 5.242 4.570 -0.000 0.000 0.378 150 c C -1.540 172.643 174.090 0.155 0.000 1.052 150 c CA -0.770 55.676 56.329 0.195 0.000 1.250 150 c CB 0.368 42.892 42.510 0.024 0.000 1.689 150 c HN 0.945 nan 8.230 nan 0.000 0.506 151 L N 6.972 128.287 121.223 0.153 0.000 2.296 151 L HA 0.823 5.163 4.340 -0.000 0.000 0.286 151 L C -0.850 176.095 176.870 0.125 0.000 1.023 151 L CA -0.093 54.851 54.840 0.173 0.000 0.812 151 L CB 1.701 43.896 42.059 0.226 0.000 1.223 151 L HN 0.544 nan 8.230 nan 0.000 0.421 152 V N 5.892 125.871 119.914 0.109 0.000 2.313 152 V HA 0.469 4.589 4.120 -0.000 0.000 0.278 152 V C 0.023 176.234 176.094 0.195 0.000 1.017 152 V CA -0.645 61.690 62.300 0.059 0.000 0.823 152 V CB 0.924 32.728 31.823 -0.031 0.000 1.010 152 V HN 0.748 nan 8.190 nan 0.000 0.443 153 K N 3.202 123.710 120.400 0.180 0.000 2.221 153 K HA 0.632 4.952 4.320 -0.000 0.000 0.258 153 K C 0.489 177.228 176.600 0.231 0.000 0.944 153 K CA -0.004 56.421 56.287 0.229 0.000 0.823 153 K CB 1.752 34.411 32.500 0.264 0.000 1.113 153 K HN 0.951 nan 8.250 nan 0.000 0.431 154 G N 4.183 113.082 108.800 0.166 0.000 2.330 154 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.239 154 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.239 154 G C -0.939 174.071 174.900 0.184 0.000 0.818 154 G CA 0.957 46.117 45.100 0.099 0.000 1.189 154 G HN 0.689 nan 8.290 nan 0.000 0.337 155 Y N -0.466 119.894 120.300 0.099 0.000 2.670 155 Y HA 0.859 5.409 4.550 -0.000 0.000 0.334 155 Y C -0.847 175.233 175.900 0.301 0.000 1.185 155 Y CA -2.716 55.441 58.100 0.096 0.000 1.053 155 Y CB 1.208 39.569 38.460 -0.165 0.000 1.298 155 Y HN 0.897 nan 8.280 nan 0.000 0.459 156 F N 1.611 121.767 119.950 0.344 0.000 2.690 156 F HA 0.672 5.199 4.527 -0.000 0.000 0.311 156 F C -3.036 173.013 175.800 0.415 0.000 1.111 156 F CA -1.810 56.392 58.000 0.337 0.000 1.003 156 F CB 2.123 41.238 39.000 0.191 0.000 1.283 156 F HN 0.399 nan 8.300 nan 0.000 0.442 157 P HA 0.292 nan 4.420 nan 0.000 0.333 157 P C -1.089 176.121 177.300 -0.150 0.000 1.315 157 P CA -0.195 62.340 63.100 -0.941 0.000 0.746 157 P CB 0.658 31.805 31.700 -0.921 0.000 1.575 158 E N -0.412 119.589 120.200 -0.331 0.000 2.314 158 E HA 0.389 4.739 4.350 -0.000 0.000 0.262 158 E C -2.006 174.556 176.600 -0.064 0.000 1.093 158 E CA -1.319 54.987 56.400 -0.157 0.000 0.908 158 E CB -0.408 29.070 29.700 -0.370 0.000 1.091 158 E HN 0.383 nan 8.360 nan 0.000 0.425 159 P HA 0.271 nan 4.420 nan 0.000 0.293 159 P C -0.995 176.319 177.300 0.023 0.000 1.305 159 P CA -0.680 62.420 63.100 -0.000 0.000 0.874 159 P CB 0.845 32.525 31.700 -0.032 0.000 1.288 160 V N -3.787 116.060 119.914 -0.111 0.000 3.166 160 V HA 0.954 5.074 4.120 -0.000 0.000 0.317 160 V C -0.587 175.432 176.094 -0.125 0.000 1.136 160 V CA -0.724 61.459 62.300 -0.195 0.000 1.035 160 V CB 1.336 32.864 31.823 -0.493 0.000 1.110 160 V HN 0.755 nan 8.190 nan 0.000 0.450 161 T N -0.953 113.526 114.554 -0.126 0.000 2.965 161 T HA 0.669 5.019 4.350 -0.000 0.000 0.306 161 T C -0.844 173.773 174.700 -0.138 0.000 0.991 161 T CA -0.492 61.546 62.100 -0.104 0.000 1.001 161 T CB 0.861 69.685 68.868 -0.074 0.000 0.984 161 T HN 0.807 nan 8.240 nan 0.000 0.446 162 V N 4.763 124.587 119.914 -0.149 0.000 2.407 162 V HA 0.709 4.829 4.120 -0.000 0.000 0.278 162 V C 0.829 176.797 176.094 -0.211 0.000 1.037 162 V CA -0.315 61.849 62.300 -0.226 0.000 0.900 162 V CB 1.368 33.036 31.823 -0.258 0.000 0.983 162 V HN 1.184 nan 8.190 nan 0.000 0.459 163 T N 1.010 115.409 114.554 -0.259 0.000 2.907 163 T HA 0.645 4.995 4.350 -0.000 0.000 0.292 163 T C -1.147 173.386 174.700 -0.277 0.000 1.043 163 T CA -0.735 61.264 62.100 -0.168 0.000 1.003 163 T CB 1.460 70.284 68.868 -0.073 0.000 1.084 163 T HN 0.455 nan 8.240 nan 0.000 0.483 164 W N 1.186 122.465 121.300 -0.035 0.000 2.520 164 W HA 0.503 5.163 4.660 -0.000 0.000 0.323 164 W C 0.316 176.824 176.519 -0.018 0.000 1.062 164 W CA -0.444 56.883 57.345 -0.030 0.000 1.215 164 W CB 0.909 30.344 29.460 -0.042 0.000 1.340 164 W HN 0.740 nan 8.180 nan 0.000 0.516 165 N N 2.331 121.184 118.700 0.255 0.000 2.698 165 N HA -0.255 4.485 4.740 -0.000 0.000 0.258 165 N C 0.314 175.875 175.510 0.085 0.000 0.978 165 N CA 1.807 54.946 53.050 0.148 0.000 0.777 165 N CB -1.286 37.290 38.487 0.150 0.000 0.907 165 N HN 0.603 nan 8.380 nan 0.000 0.543 166 S N -3.511 112.215 115.700 0.043 0.000 3.380 166 S HA -0.222 4.248 4.470 -0.000 0.000 0.300 166 S C 1.374 175.985 174.600 0.019 0.000 1.255 166 S CA 1.987 60.195 58.200 0.013 0.000 0.963 166 S CB -1.515 61.693 63.200 0.014 0.000 1.106 166 S HN 1.467 nan 8.310 nan 0.000 0.629 167 G N -0.853 107.972 108.800 0.041 0.000 2.316 167 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.203 167 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.203 167 G C 0.865 175.793 174.900 0.047 0.000 0.999 167 G CA 0.686 45.809 45.100 0.038 0.000 0.649 167 G HN 0.633 nan 8.290 nan 0.000 0.489 168 S N -0.355 115.376 115.700 0.052 0.000 2.354 168 S HA 0.030 4.500 4.470 -0.000 0.000 0.219 168 S C 1.060 175.689 174.600 0.048 0.000 1.035 168 S CA 1.231 59.458 58.200 0.045 0.000 1.037 168 S CB -0.200 63.028 63.200 0.047 0.000 0.956 168 S HN 0.564 nan 8.310 nan 0.000 0.428 169 L N 2.699 123.967 121.223 0.075 0.000 2.515 169 L HA 0.161 4.501 4.340 -0.000 0.000 0.281 169 L C 0.888 177.797 176.870 0.066 0.000 1.131 169 L CA 0.287 55.161 54.840 0.057 0.000 0.905 169 L CB 0.242 42.344 42.059 0.072 0.000 1.246 169 L HN 0.258 nan 8.230 nan 0.000 0.463 170 S N 0.084 115.792 115.700 0.013 0.000 2.589 170 S HA 0.273 4.743 4.470 -0.000 0.000 0.235 170 S C 0.694 175.266 174.600 -0.047 0.000 1.051 170 S CA -0.337 57.868 58.200 0.008 0.000 0.978 170 S CB 0.205 63.409 63.200 0.006 0.000 0.929 170 S HN 0.468 nan 8.310 nan 0.000 0.523 171 S N 1.162 116.819 115.700 -0.072 0.000 2.508 171 S HA 0.637 5.107 4.470 -0.000 0.000 0.284 171 S C 0.915 175.422 174.600 -0.155 0.000 1.192 171 S CA 0.098 58.236 58.200 -0.103 0.000 1.070 171 S CB 1.091 64.246 63.200 -0.075 0.000 1.004 171 S HN 1.119 nan 8.310 nan 0.000 0.493 172 G N 1.482 110.168 108.800 -0.190 0.000 2.141 172 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.231 172 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.231 172 G C -0.129 174.595 174.900 -0.293 0.000 0.984 172 G CA -0.188 44.781 45.100 -0.219 0.000 0.660 172 G HN 0.680 nan 8.290 nan 0.000 0.525 173 V N 2.490 122.214 119.914 -0.317 0.000 2.394 173 V HA 0.555 4.675 4.120 -0.000 0.000 0.282 173 V C 0.012 175.870 176.094 -0.393 0.000 1.031 173 V CA -0.796 61.345 62.300 -0.265 0.000 0.881 173 V CB 1.457 33.230 31.823 -0.084 0.000 0.982 173 V HN 0.336 nan 8.190 nan 0.000 0.451 174 H N 2.485 121.460 119.070 -0.158 0.000 2.589 174 H HA 0.446 5.002 4.556 -0.000 0.000 0.335 174 H C -0.547 174.472 175.328 -0.514 0.000 1.019 174 H CA -0.357 55.472 56.048 -0.365 0.000 1.213 174 H CB 2.076 31.564 29.762 -0.456 0.000 1.472 174 H HN 0.536 nan 8.280 nan 0.000 0.508 175 T N 5.398 119.742 114.554 -0.351 0.000 2.809 175 T HA 0.296 4.646 4.350 -0.000 0.000 0.296 175 T C 0.129 174.647 174.700 -0.304 0.000 1.015 175 T CA -0.576 61.364 62.100 -0.266 0.000 0.954 175 T CB 0.014 68.844 68.868 -0.063 0.000 0.950 175 T HN 0.195 nan 8.240 nan 0.000 0.450 176 F N 3.291 123.306 119.950 0.109 0.000 2.389 176 F HA 0.412 4.939 4.527 0.000 0.000 0.337 176 F C -1.629 174.217 175.800 0.077 0.000 1.112 176 F CA -2.471 55.580 58.000 0.085 0.000 1.192 176 F CB -0.158 38.886 39.000 0.073 0.000 1.185 176 F HN 0.314 nan 8.300 nan 0.000 0.552 177 P HA 0.091 nan 4.420 nan 0.000 0.267 177 P C -0.867 176.540 177.300 0.179 0.000 1.201 177 P CA -0.197 63.001 63.100 0.164 0.000 0.775 177 P CB 0.407 32.189 31.700 0.137 0.000 0.854 178 A N 1.905 124.817 122.820 0.153 0.000 2.340 178 A HA 0.562 4.882 4.320 -0.000 0.000 0.268 178 A C 0.026 177.741 177.584 0.217 0.000 1.100 178 A CA -0.216 51.937 52.037 0.194 0.000 0.803 178 A CB 0.195 19.305 19.000 0.185 0.000 1.043 178 A HN 0.472 nan 8.150 nan 0.000 0.488 179 V N 0.199 120.240 119.914 0.212 0.000 3.102 179 V HA 0.723 4.843 4.120 -0.000 0.000 0.312 179 V C -0.621 175.508 176.094 0.059 0.000 1.135 179 V CA -1.024 61.369 62.300 0.154 0.000 1.022 179 V CB 1.595 33.467 31.823 0.081 0.000 1.056 179 V HN 0.753 nan 8.190 nan 0.000 0.436 180 L N 2.180 123.366 121.223 -0.062 0.000 2.265 180 L HA 0.503 4.843 4.340 -0.000 0.000 0.288 180 L C 0.120 176.902 176.870 -0.146 0.000 1.058 180 L CA -0.084 54.608 54.840 -0.247 0.000 0.809 180 L CB 1.277 43.160 42.059 -0.293 0.000 1.179 180 L HN 0.777 nan 8.230 nan 0.000 0.429 181 Q N 2.915 122.625 119.800 -0.150 0.000 2.771 181 Q HA 0.305 4.645 4.340 -0.000 0.000 0.239 181 Q C 0.041 175.972 176.000 -0.114 0.000 1.231 181 Q CA -0.155 55.590 55.803 -0.096 0.000 1.056 181 Q CB 0.835 29.539 28.738 -0.058 0.000 1.284 181 Q HN 0.916 nan 8.270 nan 0.000 0.558 182 S N 0.569 116.196 115.700 -0.121 0.000 4.158 182 S HA -0.194 4.276 4.470 -0.000 0.000 0.614 182 S C 0.515 175.017 174.600 -0.162 0.000 1.866 182 S CA 0.869 59.000 58.200 -0.116 0.000 4.249 182 S CB -0.959 62.186 63.200 -0.091 0.000 0.202 182 S HN 0.630 nan 8.310 nan 0.000 0.455 183 D N 1.833 122.127 120.400 -0.176 0.000 2.388 183 D HA 0.388 5.028 4.640 -0.000 0.000 0.208 183 D C 0.224 176.363 176.300 -0.269 0.000 1.035 183 D CA 0.517 54.376 54.000 -0.234 0.000 0.875 183 D CB 0.188 40.853 40.800 -0.224 0.000 0.984 183 D HN 0.342 nan 8.370 nan 0.000 0.508 184 L N 1.057 122.139 121.223 -0.235 0.000 2.322 184 L HA 0.348 4.688 4.340 -0.000 0.000 0.281 184 L C -0.512 176.152 176.870 -0.344 0.000 1.014 184 L CA -0.966 53.756 54.840 -0.198 0.000 0.815 184 L CB 1.225 43.234 42.059 -0.084 0.000 1.247 184 L HN -0.137 nan 8.230 nan 0.000 0.421 185 Y N 1.134 121.210 120.300 -0.374 0.000 2.314 185 Y HA 0.377 4.927 4.550 -0.000 0.000 0.334 185 Y C 0.806 176.349 175.900 -0.595 0.000 1.266 185 Y CA 0.222 57.989 58.100 -0.554 0.000 1.391 185 Y CB 1.417 39.391 38.460 -0.811 0.000 1.306 185 Y HN 0.453 nan 8.280 nan 0.000 0.558 186 T N 3.540 118.081 114.554 -0.021 0.000 3.041 186 T HA 0.631 4.981 4.350 -0.000 0.000 0.321 186 T C -1.813 173.029 174.700 0.236 0.000 1.184 186 T CA -0.711 61.492 62.100 0.172 0.000 1.050 186 T CB 0.358 69.294 68.868 0.113 0.000 1.159 186 T HN 0.591 nan 8.240 nan 0.000 0.469 187 L N 1.617 123.013 121.223 0.289 0.000 2.491 187 L HA 1.055 5.395 4.340 -0.000 0.000 0.254 187 L C -0.723 176.278 176.870 0.219 0.000 1.048 187 L CA -0.825 54.160 54.840 0.243 0.000 0.855 187 L CB 1.674 43.877 42.059 0.239 0.000 1.466 187 L HN 0.676 nan 8.230 nan 0.000 0.409 188 S N -0.782 115.086 115.700 0.280 0.000 2.588 188 S HA 0.872 5.342 4.470 -0.000 0.000 0.275 188 S C -0.847 173.976 174.600 0.371 0.000 1.130 188 S CA -0.512 57.864 58.200 0.293 0.000 0.855 188 S CB 1.437 64.805 63.200 0.280 0.000 1.116 188 S HN 1.050 nan 8.310 nan 0.000 0.472 189 S N 0.835 116.725 115.700 0.316 0.000 2.557 189 S HA 0.708 5.178 4.470 -0.000 0.000 0.291 189 S C -0.589 174.281 174.600 0.450 0.000 1.116 189 S CA -0.448 57.955 58.200 0.338 0.000 0.992 189 S CB 1.348 64.737 63.200 0.315 0.000 1.028 189 S HN 1.114 nan 8.310 nan 0.000 0.484 190 S N 3.555 119.452 115.700 0.328 0.000 2.578 190 S HA 0.835 5.305 4.470 -0.000 0.000 0.283 190 S C -0.747 173.822 174.600 -0.052 0.000 1.195 190 S CA -0.471 57.842 58.200 0.188 0.000 1.050 190 S CB 1.430 64.770 63.200 0.233 0.000 1.012 190 S HN 0.906 nan 8.310 nan 0.000 0.511 191 V N 2.830 122.534 119.914 -0.350 0.000 2.971 191 V HA 0.755 4.875 4.120 -0.000 0.000 0.309 191 V C -1.133 174.688 176.094 -0.455 0.000 1.130 191 V CA -0.232 61.686 62.300 -0.636 0.000 0.964 191 V CB 2.497 33.394 31.823 -1.544 0.000 1.029 191 V HN 1.134 nan 8.190 nan 0.000 0.427 192 T N 4.927 119.276 114.554 -0.341 0.000 2.886 192 T HA 0.788 5.138 4.350 -0.000 0.000 0.292 192 T C -0.806 173.779 174.700 -0.192 0.000 1.012 192 T CA -0.401 61.561 62.100 -0.229 0.000 0.982 192 T CB 1.543 70.334 68.868 -0.128 0.000 1.018 192 T HN 1.323 nan 8.240 nan 0.000 0.451 193 V N 0.033 119.858 119.914 -0.149 0.000 3.216 193 V HA 0.812 4.932 4.120 -0.000 0.000 0.302 193 V C -3.304 172.772 176.094 -0.029 0.000 1.286 193 V CA -3.146 59.101 62.300 -0.090 0.000 1.048 193 V CB 1.821 33.588 31.823 -0.093 0.000 1.081 193 V HN 0.540 nan 8.190 nan 0.000 0.442 194 P HA 0.259 nan 4.420 nan 0.000 0.271 194 P C 0.706 178.045 177.300 0.066 0.000 1.216 194 P CA 0.179 63.294 63.100 0.025 0.000 0.776 194 P CB 0.822 32.535 31.700 0.022 0.000 0.881 195 S N -0.100 115.642 115.700 0.071 0.000 2.660 195 S HA -0.079 4.391 4.470 -0.000 0.000 0.228 195 S C 1.323 175.977 174.600 0.089 0.000 0.966 195 S CA 0.748 59.015 58.200 0.112 0.000 0.940 195 S CB -1.008 62.248 63.200 0.092 0.000 0.773 195 S HN 0.540 nan 8.310 nan 0.000 0.535 196 S N 1.482 117.221 115.700 0.065 0.000 2.483 196 S HA -0.047 4.423 4.470 -0.000 0.000 0.221 196 S C 1.865 176.497 174.600 0.053 0.000 1.030 196 S CA 0.588 58.814 58.200 0.043 0.000 0.925 196 S CB -0.908 62.309 63.200 0.028 0.000 0.795 196 S HN 0.673 nan 8.310 nan 0.000 0.511 197 T N -3.158 111.445 114.554 0.082 0.000 3.067 197 T HA 0.155 4.505 4.350 -0.000 0.000 0.257 197 T C -0.055 174.752 174.700 0.179 0.000 1.105 197 T CA -0.213 61.946 62.100 0.098 0.000 1.104 197 T CB -0.333 68.584 68.868 0.082 0.000 0.925 197 T HN 0.588 nan 8.240 nan 0.000 0.498 198 W N 1.212 122.505 121.300 -0.012 0.000 3.138 198 W HA 0.526 5.186 4.660 -0.000 0.000 0.331 198 W C -2.684 173.833 176.519 -0.003 0.000 1.166 198 W CA -2.212 55.129 57.345 -0.006 0.000 1.212 198 W CB 2.022 31.472 29.460 -0.016 0.000 1.399 198 W HN -0.211 nan 8.180 nan 0.000 0.514 199 P HA -0.087 nan 4.420 nan 0.000 0.231 199 P C 1.597 178.573 177.300 -0.541 0.000 1.168 199 P CA 1.651 63.926 63.100 -1.374 0.000 0.779 199 P CB 0.221 31.139 31.700 -1.304 0.000 0.844 200 S N -0.439 115.096 115.700 -0.274 0.000 2.399 200 S HA -0.238 4.232 4.470 -0.000 0.000 0.235 200 S C 0.781 175.330 174.600 -0.086 0.000 1.063 200 S CA 1.319 59.436 58.200 -0.139 0.000 1.070 200 S CB -1.078 62.080 63.200 -0.071 0.000 0.904 200 S HN 0.292 nan 8.310 nan 0.000 0.456 201 E N 1.645 121.823 120.200 -0.037 0.000 2.176 201 E HA 0.388 4.738 4.350 -0.000 0.000 0.267 201 E C -0.459 176.212 176.600 0.118 0.000 0.893 201 E CA -0.456 55.966 56.400 0.037 0.000 0.761 201 E CB 1.730 31.471 29.700 0.068 0.000 1.133 201 E HN 0.448 nan 8.360 nan 0.000 0.409 202 T N -0.487 114.137 114.554 0.117 0.000 2.901 202 T HA 0.286 4.636 4.350 -0.000 0.000 0.301 202 T C 0.103 174.969 174.700 0.277 0.000 1.012 202 T CA -0.644 61.579 62.100 0.204 0.000 1.135 202 T CB 0.607 69.554 68.868 0.132 0.000 0.936 202 T HN 0.077 nan 8.240 nan 0.000 0.539 203 V N 3.590 123.740 119.914 0.394 0.000 2.547 203 V HA 0.650 4.770 4.120 -0.000 0.000 0.299 203 V C 0.368 176.653 176.094 0.318 0.000 1.040 203 V CA -0.628 61.852 62.300 0.300 0.000 0.913 203 V CB 2.124 34.037 31.823 0.150 0.000 0.992 203 V HN 1.182 nan 8.190 nan 0.000 0.449 204 T N 2.668 117.413 114.554 0.319 0.000 2.916 204 T HA 0.290 4.640 4.350 -0.000 0.000 0.298 204 T C -0.938 173.809 174.700 0.078 0.000 1.031 204 T CA -0.331 61.891 62.100 0.203 0.000 0.993 204 T CB 1.477 70.409 68.868 0.108 0.000 1.045 204 T HN 0.852 nan 8.240 nan 0.000 0.454 205 c N 4.148 122.641 118.600 -0.178 0.000 2.307 205 c HA 0.648 5.218 4.570 -0.000 0.000 0.340 205 c C -0.384 173.481 174.090 -0.375 0.000 1.275 205 c CA -0.683 55.260 56.329 -0.644 0.000 1.811 205 c CB -1.514 40.574 42.510 -0.703 0.000 2.372 205 c HN 0.932 nan 8.230 nan 0.000 0.531 206 N N 4.598 123.067 118.700 -0.384 0.000 2.626 206 N HA 0.430 5.170 4.740 -0.000 0.000 0.249 206 N C -0.986 174.384 175.510 -0.233 0.000 1.021 206 N CA -0.487 52.423 53.050 -0.232 0.000 0.886 206 N CB 1.572 39.967 38.487 -0.153 0.000 1.149 206 N HN 0.468 nan 8.380 nan 0.000 0.517 207 V N 0.954 120.738 119.914 -0.217 0.000 2.546 207 V HA 0.771 4.891 4.120 -0.000 0.000 0.284 207 V C 0.266 176.271 176.094 -0.149 0.000 1.050 207 V CA -0.635 61.542 62.300 -0.205 0.000 0.981 207 V CB 1.109 32.796 31.823 -0.227 0.000 0.990 207 V HN 0.704 nan 8.190 nan 0.000 0.474 208 A N 3.162 125.903 122.820 -0.131 0.000 2.359 208 A HA 0.601 4.921 4.320 -0.000 0.000 0.303 208 A C -0.709 176.854 177.584 -0.035 0.000 1.066 208 A CA -0.510 51.481 52.037 -0.077 0.000 0.730 208 A CB 0.823 19.781 19.000 -0.069 0.000 1.211 208 A HN 0.996 nan 8.150 nan 0.000 0.439 209 H N 4.629 123.614 119.070 -0.141 0.000 2.645 209 H HA 0.277 4.833 4.556 -0.000 0.000 0.257 209 H C -2.119 173.158 175.328 -0.085 0.000 1.269 209 H CA -2.201 53.762 56.048 -0.142 0.000 1.409 209 H CB 1.321 30.986 29.762 -0.161 0.000 1.434 209 H HN 0.389 nan 8.280 nan 0.000 0.505 210 P HA -0.238 nan 4.420 nan 0.000 0.215 210 P C 1.410 178.572 177.300 -0.231 0.000 1.163 210 P CA 2.149 65.168 63.100 -0.134 0.000 0.894 210 P CB 0.218 31.869 31.700 -0.082 0.000 0.791 211 A N -0.144 122.455 122.820 -0.370 0.000 1.883 211 A HA -0.198 4.122 4.320 -0.000 0.000 0.217 211 A C 2.247 179.629 177.584 -0.337 0.000 1.186 211 A CA 2.592 54.428 52.037 -0.334 0.000 0.624 211 A CB -1.584 17.223 19.000 -0.322 0.000 0.822 211 A HN 0.361 nan 8.150 nan 0.000 0.444 212 S N -1.122 114.240 115.700 -0.564 0.000 2.634 212 S HA 0.231 4.701 4.470 -0.000 0.000 0.221 212 S C 0.463 174.978 174.600 -0.143 0.000 0.952 212 S CA 0.782 58.828 58.200 -0.256 0.000 0.930 212 S CB -0.675 62.453 63.200 -0.119 0.000 0.780 212 S HN 0.936 nan 8.310 nan 0.000 0.498 213 S N 1.034 116.639 115.700 -0.158 0.000 3.631 213 S HA -0.133 4.337 4.470 -0.000 0.000 0.366 213 S C 0.247 174.816 174.600 -0.052 0.000 0.993 213 S CA 0.933 59.081 58.200 -0.086 0.000 1.167 213 S CB -2.705 60.459 63.200 -0.059 0.000 0.909 213 S HN 1.219 nan 8.310 nan 0.000 0.478 214 T N -1.608 112.921 114.554 -0.043 0.000 2.907 214 T HA 0.735 5.085 4.350 -0.000 0.000 0.292 214 T C -1.027 173.661 174.700 -0.021 0.000 1.043 214 T CA -0.948 61.142 62.100 -0.015 0.000 1.003 214 T CB 2.067 70.943 68.868 0.014 0.000 1.084 214 T HN 0.261 nan 8.240 nan 0.000 0.483 215 K N 1.657 122.039 120.400 -0.031 0.000 2.468 215 K HA 0.724 5.044 4.320 -0.000 0.000 0.252 215 K C -1.638 174.931 176.600 -0.052 0.000 0.932 215 K CA -0.950 55.310 56.287 -0.045 0.000 0.794 215 K CB 2.771 35.246 32.500 -0.042 0.000 1.241 215 K HN 0.501 nan 8.250 nan 0.000 0.428 216 V N 2.292 122.162 119.914 -0.074 0.000 2.733 216 V HA 0.288 4.408 4.120 -0.000 0.000 0.306 216 V C -1.270 174.768 176.094 -0.093 0.000 1.084 216 V CA -0.980 61.272 62.300 -0.079 0.000 0.905 216 V CB 2.194 33.959 31.823 -0.098 0.000 1.010 216 V HN 0.735 nan 8.190 nan 0.000 0.424 217 D N 3.978 124.335 120.400 -0.070 0.000 2.256 217 D HA 0.559 5.199 4.640 -0.000 0.000 0.246 217 D C -0.605 175.664 176.300 -0.052 0.000 1.042 217 D CA -0.575 53.385 54.000 -0.067 0.000 0.841 217 D CB 2.241 43.020 40.800 -0.036 0.000 1.223 217 D HN 0.226 nan 8.370 nan 0.000 0.470 218 K N 1.663 122.029 120.400 -0.057 0.000 2.545 218 K HA 0.250 4.570 4.320 -0.000 0.000 0.252 218 K C -0.295 176.331 176.600 0.043 0.000 0.948 218 K CA -0.618 55.663 56.287 -0.010 0.000 0.827 218 K CB 2.731 35.218 32.500 -0.023 0.000 1.128 218 K HN 0.266 nan 8.250 nan 0.000 0.429 219 K N 3.788 124.237 120.400 0.081 0.000 2.276 219 K HA 0.245 4.565 4.320 -0.000 0.000 0.283 219 K C 0.091 176.804 176.600 0.188 0.000 1.044 219 K CA -0.514 55.858 56.287 0.140 0.000 0.944 219 K CB 0.597 33.171 32.500 0.124 0.000 1.012 219 K HN 0.427 nan 8.250 nan 0.000 0.472 220 I N 6.780 127.513 120.570 0.271 0.000 2.213 220 I HA 0.033 4.203 4.170 -0.000 0.000 0.295 220 I C 0.342 176.728 176.117 0.449 0.000 1.172 220 I CA -0.393 61.092 61.300 0.309 0.000 1.443 220 I CB -0.814 37.330 38.000 0.241 0.000 1.491 220 I HN 0.271 nan 8.210 nan 0.000 0.652 221 V N 3.974 124.066 119.914 0.298 0.000 2.775 221 V HA 0.418 4.538 4.120 -0.000 0.000 0.299 221 V C -2.059 174.196 176.094 0.267 0.000 1.062 221 V CA -1.548 60.895 62.300 0.238 0.000 1.063 221 V CB -0.126 31.770 31.823 0.122 0.000 0.994 221 V HN 0.352 nan 8.190 nan 0.000 0.483 222 P HA 0.418 nan 4.420 nan 0.000 0.272 222 P C -0.098 177.282 177.300 0.133 0.000 1.240 222 P CA -0.190 63.023 63.100 0.188 0.000 0.791 222 P CB 0.304 31.994 31.700 -0.017 0.000 0.978 223 R N 0.000 120.581 120.500 0.135 0.000 2.786 223 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 223 R CA 0.000 56.157 56.100 0.094 0.000 0.921 223 R CB 0.000 30.337 30.300 0.063 0.000 0.687 223 R HN 0.000 nan 8.270 nan 0.000 0.535