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_A 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 0.000 175.985 176.094 -0.181 0.000 1.182 2 V CA 0.000 62.170 62.300 -0.217 0.000 1.235 2 V CB 0.000 31.481 31.823 -0.569 0.000 1.184 3 T N 2.613 117.166 114.554 -0.002 0.000 2.883 3 T HA 0.962 5.312 4.350 0.000 0.000 0.301 3 T C -1.389 173.400 174.700 0.149 0.000 1.158 3 T CA -0.820 61.320 62.100 0.066 0.000 1.007 3 T CB 2.253 71.150 68.868 0.047 0.000 1.186 3 T HN 0.432 nan 8.240 nan 0.000 0.499 4 L N 0.591 121.911 121.223 0.162 0.000 2.409 4 L HA 0.758 5.098 4.340 0.000 0.000 0.262 4 L C -0.538 176.406 176.870 0.123 0.000 0.992 4 L CA -0.771 54.166 54.840 0.162 0.000 0.817 4 L CB 2.414 44.577 42.059 0.173 0.000 1.350 4 L HN 0.867 nan 8.230 nan 0.000 0.411 5 K N 1.550 122.007 120.400 0.095 0.000 2.637 5 K HA 0.521 4.841 4.320 0.000 0.000 0.248 5 K C -1.283 175.378 176.600 0.101 0.000 0.971 5 K CA -0.553 55.789 56.287 0.093 0.000 0.858 5 K CB 1.379 33.920 32.500 0.068 0.000 1.170 5 K HN 0.581 nan 8.250 nan 0.000 0.443 6 E N 1.329 121.609 120.200 0.132 0.000 2.331 6 E HA 0.252 4.602 4.350 0.000 0.000 0.272 6 E C -0.818 175.883 176.600 0.167 0.000 1.036 6 E CA -0.145 56.374 56.400 0.198 0.000 0.864 6 E CB 1.476 31.340 29.700 0.274 0.000 1.035 6 E HN 0.557 nan 8.360 nan 0.000 0.408 7 S N 0.506 116.314 115.700 0.181 0.000 2.627 7 S HA 0.971 5.441 4.470 0.000 0.000 0.283 7 S C -0.063 174.600 174.600 0.105 0.000 1.127 7 S CA -0.613 57.659 58.200 0.120 0.000 0.863 7 S CB 2.126 65.384 63.200 0.098 0.000 1.121 7 S HN 0.789 nan 8.310 nan 0.000 0.479 8 G N 0.279 109.112 108.800 0.055 0.000 2.352 8 G HA2 0.447 4.407 3.960 0.000 0.000 0.302 8 G HA3 0.447 4.407 3.960 0.000 0.000 0.302 8 G C -3.635 171.262 174.900 -0.005 0.000 1.370 8 G CA -0.934 44.173 45.100 0.011 0.000 0.918 8 G HN 0.682 nan 8.290 nan 0.000 0.610 9 P HA 0.501 nan 4.420 nan 0.000 0.287 9 P C 0.470 177.758 177.300 -0.020 0.000 1.294 9 P CA 0.159 63.247 63.100 -0.020 0.000 0.776 9 P CB 1.249 32.933 31.700 -0.027 0.000 0.889 10 G N 3.713 112.512 108.800 -0.001 0.000 2.415 10 G HA2 0.528 4.488 3.960 0.000 0.000 0.269 10 G HA3 0.528 4.488 3.960 0.000 0.000 0.269 10 G C -0.228 174.687 174.900 0.024 0.000 1.209 10 G CA -0.583 44.523 45.100 0.011 0.000 0.835 10 G HN 0.626 nan 8.290 nan 0.000 0.534 11 I N 0.220 120.822 120.570 0.052 0.000 8.102 11 I HA -0.206 3.964 4.170 0.000 0.000 0.126 11 I C -0.294 175.865 176.117 0.070 0.000 1.850 11 I CA 0.173 61.530 61.300 0.095 0.000 2.038 11 I CB -0.986 37.083 38.000 0.116 0.000 3.769 11 I HN 0.392 nan 8.210 nan 0.000 0.169 12 L N 6.286 127.553 121.223 0.073 0.000 2.250 12 L HA 0.613 4.953 4.340 0.000 0.000 0.252 12 L C -0.280 176.623 176.870 0.054 0.000 1.054 12 L CA -0.790 54.075 54.840 0.042 0.000 0.856 12 L CB 2.021 44.085 42.059 0.008 0.000 1.443 12 L HN 0.498 nan 8.230 nan 0.000 0.427 13 Q N 0.299 120.115 119.800 0.027 0.000 2.348 13 Q HA 0.431 4.771 4.340 0.000 0.000 0.271 13 Q C -2.538 173.463 176.000 0.002 0.000 1.067 13 Q CA -2.144 53.668 55.803 0.014 0.000 0.839 13 Q CB 1.622 30.361 28.738 0.003 0.000 1.354 13 Q HN 0.221 nan 8.270 nan 0.000 0.447 14 P HA -0.152 nan 4.420 nan 0.000 0.260 14 P C 0.207 177.501 177.300 -0.010 0.000 1.185 14 P CA 1.217 64.314 63.100 -0.006 0.000 0.763 14 P CB 0.446 32.138 31.700 -0.014 0.000 0.776 15 S N 0.658 116.352 115.700 -0.009 0.000 1.935 15 S HA -0.188 4.282 4.470 0.000 0.000 0.248 15 S C 0.362 174.951 174.600 -0.018 0.000 1.122 15 S CA 0.325 58.517 58.200 -0.014 0.000 1.319 15 S CB -2.078 61.113 63.200 -0.015 0.000 1.625 15 S HN 0.497 nan 8.310 nan 0.000 0.569 16 Q N 1.347 121.137 119.800 -0.017 0.000 2.535 16 Q HA 0.491 4.831 4.340 0.000 0.000 0.228 16 Q C -0.197 175.783 176.000 -0.033 0.000 1.062 16 Q CA 0.688 56.478 55.803 -0.022 0.000 0.967 16 Q CB 0.294 29.022 28.738 -0.017 0.000 1.273 16 Q HN 0.428 nan 8.270 nan 0.000 0.554 17 T N 1.522 116.052 114.554 -0.041 0.000 2.767 17 T HA 0.364 4.714 4.350 0.000 0.000 0.284 17 T C -0.872 173.784 174.700 -0.074 0.000 0.973 17 T CA -0.572 61.495 62.100 -0.057 0.000 0.996 17 T CB 0.486 69.321 68.868 -0.055 0.000 0.927 17 T HN 0.251 nan 8.240 nan 0.000 0.456 18 L N 4.071 125.233 121.223 -0.102 0.000 2.276 18 L HA 0.543 4.883 4.340 0.000 0.000 0.286 18 L C -0.312 176.462 176.870 -0.161 0.000 1.061 18 L CA 0.256 55.008 54.840 -0.147 0.000 0.807 18 L CB 0.901 42.831 42.059 -0.216 0.000 1.177 18 L HN 0.514 nan 8.230 nan 0.000 0.429 19 S N 6.524 122.139 115.700 -0.141 0.000 2.530 19 S HA 0.619 5.089 4.470 0.000 0.000 0.322 19 S C -0.491 174.034 174.600 -0.124 0.000 1.085 19 S CA -0.549 57.575 58.200 -0.127 0.000 1.096 19 S CB 0.796 63.944 63.200 -0.086 0.000 0.988 19 S HN 0.540 nan 8.310 nan 0.000 0.466 20 L N 2.782 123.892 121.223 -0.189 0.000 2.334 20 L HA 0.599 4.939 4.340 0.000 0.000 0.276 20 L C -0.105 176.810 176.870 0.075 0.000 1.014 20 L CA -0.430 54.297 54.840 -0.188 0.000 0.815 20 L CB 2.018 43.725 42.059 -0.587 0.000 1.268 20 L HN 0.512 nan 8.230 nan 0.000 0.428 21 T N 0.862 115.567 114.554 0.252 0.000 2.829 21 T HA 0.272 4.622 4.350 0.000 0.000 0.280 21 T C -0.956 173.985 174.700 0.402 0.000 0.999 21 T CA -0.379 61.948 62.100 0.379 0.000 0.983 21 T CB 1.628 70.702 68.868 0.343 0.000 0.968 21 T HN 0.606 nan 8.240 nan 0.000 0.446 22 c N 3.473 122.249 118.600 0.293 0.000 2.316 22 c HA 0.659 5.229 4.570 0.000 0.000 0.324 22 c C 0.125 174.231 174.090 0.026 0.000 1.226 22 c CA -0.449 55.954 56.329 0.123 0.000 1.450 22 c CB -0.925 41.513 42.510 -0.120 0.000 2.123 22 c HN 0.868 nan 8.230 nan 0.000 0.454 23 S N 5.757 121.467 115.700 0.017 0.000 2.438 23 S HA 0.684 5.154 4.470 0.000 0.000 0.293 23 S C -0.443 174.132 174.600 -0.041 0.000 1.141 23 S CA -0.357 57.792 58.200 -0.086 0.000 1.080 23 S CB 0.288 63.441 63.200 -0.079 0.000 0.978 23 S HN 0.716 nan 8.310 nan 0.000 0.479 24 F N 0.873 120.723 119.950 -0.167 0.000 2.613 24 F HA 0.947 5.474 4.527 0.000 0.000 0.342 24 F C 0.066 175.680 175.800 -0.311 0.000 1.066 24 F CA -0.982 56.884 58.000 -0.224 0.000 1.002 24 F CB 1.131 39.941 39.000 -0.317 0.000 1.319 24 F HN 0.517 nan 8.300 nan 0.000 0.495 25 S N -1.516 114.150 115.700 -0.057 0.000 2.595 25 S HA 0.629 5.099 4.470 0.000 0.000 0.270 25 S C -0.118 174.451 174.600 -0.050 0.000 1.145 25 S CA -0.402 57.714 58.200 -0.141 0.000 0.825 25 S CB 0.925 64.048 63.200 -0.129 0.000 1.107 25 S HN 2.420 nan 8.310 nan 0.000 0.461 26 G N 0.033 108.813 108.800 -0.033 0.000 2.232 26 G HA2 -0.051 3.909 3.960 0.000 0.000 0.226 26 G HA3 -0.051 3.909 3.960 0.000 0.000 0.226 26 G C -0.169 174.831 174.900 0.167 0.000 0.996 26 G CA 0.538 45.666 45.100 0.047 0.000 0.626 26 G HN 1.976 nan 8.290 nan 0.000 0.509 27 F N -0.591 119.405 119.950 0.078 0.000 2.726 27 F HA 0.899 5.426 4.527 0.000 0.000 0.324 27 F C -0.361 175.549 175.800 0.182 0.000 1.140 27 F CA -1.124 56.914 58.000 0.063 0.000 0.964 27 F CB 1.405 40.389 39.000 -0.027 0.000 1.399 27 F HN 0.444 nan 8.300 nan 0.000 0.491 28 S N 0.512 116.380 115.700 0.280 0.000 2.557 28 S HA 0.486 4.956 4.470 0.000 0.000 0.291 28 S C -0.247 174.521 174.600 0.281 0.000 1.116 28 S CA -0.701 57.640 58.200 0.234 0.000 0.992 28 S CB 1.405 64.694 63.200 0.148 0.000 1.028 28 S HN 0.881 nan 8.310 nan 0.000 0.484 29 L N 3.887 125.283 121.223 0.288 0.000 2.650 29 L HA 0.074 4.414 4.340 0.000 0.000 0.235 29 L C 1.754 178.785 176.870 0.268 0.000 1.149 29 L CA 0.621 55.611 54.840 0.251 0.000 0.887 29 L CB -0.140 42.063 42.059 0.239 0.000 1.021 29 L HN 0.837 nan 8.230 nan 0.000 0.441 30 S N -3.709 112.125 115.700 0.224 0.000 2.535 30 S HA 0.048 4.518 4.470 0.000 0.000 0.214 30 S C 0.894 175.584 174.600 0.151 0.000 0.980 30 S CA -0.392 57.944 58.200 0.227 0.000 0.907 30 S CB -0.195 63.108 63.200 0.171 0.000 0.790 30 S HN 0.188 nan 8.310 nan 0.000 0.510 31 T N 4.663 119.260 114.554 0.072 0.000 2.817 31 T HA 0.164 4.514 4.350 0.000 0.000 0.295 31 T C 0.105 174.595 174.700 -0.351 0.000 0.958 31 T CA -0.166 61.897 62.100 -0.062 0.000 1.157 31 T CB -0.125 68.732 68.868 -0.017 0.000 0.898 31 T HN 0.473 nan 8.240 nan 0.000 0.536 32 N N 2.568 120.982 118.700 -0.476 0.000 2.132 32 N HA 0.057 4.797 4.740 0.000 0.000 0.280 32 N C 1.389 176.235 175.510 -1.108 0.000 1.318 32 N CA 1.833 54.294 53.050 -0.982 0.000 0.822 32 N CB -0.225 38.008 38.487 -0.424 0.000 1.058 32 N HN 0.893 nan 8.380 nan 0.000 0.489 33 G N 2.185 109.691 108.800 -2.156 0.000 2.258 33 G HA2 -0.313 3.647 3.960 0.000 0.000 0.233 33 G HA3 -0.313 3.647 3.960 0.000 0.000 0.233 33 G C 0.315 175.003 174.900 -0.353 0.000 1.006 33 G CA 0.314 44.741 45.100 -1.122 0.000 0.620 33 G HN 0.732 nan 8.290 nan 0.000 0.511 34 M N 1.492 120.930 119.600 -0.269 0.000 2.240 34 M HA 0.543 5.023 4.480 0.000 0.000 0.317 34 M C 0.782 177.191 176.300 0.181 0.000 1.087 34 M CA 1.329 56.618 55.300 -0.019 0.000 1.176 34 M CB 0.835 33.446 32.600 0.018 0.000 1.439 34 M HN 1.263 nan 8.290 nan 0.000 0.452 35 G N 1.676 110.477 108.800 0.001 0.000 2.579 35 G HA2 0.583 4.543 3.960 0.000 0.000 0.292 35 G HA3 0.583 4.543 3.960 0.000 0.000 0.292 35 G C -2.243 172.512 174.900 -0.241 0.000 1.484 35 G CA -0.789 44.248 45.100 -0.105 0.000 0.813 35 G HN 0.736 nan 8.290 nan 0.000 0.515 36 V N 0.501 120.176 119.914 -0.398 0.000 2.823 36 V HA 0.879 4.999 4.120 0.000 0.000 0.312 36 V C 0.345 176.231 176.094 -0.347 0.000 1.072 36 V CA -0.245 61.869 62.300 -0.310 0.000 0.937 36 V CB 1.730 33.375 31.823 -0.296 0.000 1.013 36 V HN 1.382 nan 8.190 nan 0.000 0.430 37 S N 1.706 117.383 115.700 -0.039 0.000 2.704 37 S HA 0.798 5.268 4.470 0.000 0.000 0.296 37 S C -1.767 172.759 174.600 -0.123 0.000 1.138 37 S CA -0.773 57.503 58.200 0.128 0.000 0.875 37 S CB 1.857 65.537 63.200 0.801 0.000 1.151 37 S HN 0.534 nan 8.310 nan 0.000 0.500 38 W N 0.144 121.387 121.300 -0.094 0.000 2.632 38 W HA 0.771 5.431 4.660 -0.000 0.000 0.328 38 W C -0.773 175.667 176.519 -0.131 0.000 1.044 38 W CA -0.566 56.725 57.345 -0.091 0.000 1.225 38 W CB 1.562 30.986 29.460 -0.060 0.000 1.396 38 W HN 0.578 nan 8.180 nan 0.000 0.499 39 I N 3.633 124.329 120.570 0.209 0.000 2.619 39 I HA 0.492 4.662 4.170 0.000 0.000 0.292 39 I C -0.400 175.863 176.117 0.243 0.000 1.100 39 I CA -1.322 60.081 61.300 0.173 0.000 1.043 39 I CB 2.117 40.166 38.000 0.081 0.000 1.239 39 I HN 0.414 nan 8.210 nan 0.000 0.420 40 R N 4.788 125.334 120.500 0.078 0.000 2.807 40 R HA 0.732 5.072 4.340 0.000 0.000 0.276 40 R C -1.278 174.980 176.300 -0.071 0.000 0.979 40 R CA -0.878 55.107 56.100 -0.192 0.000 0.928 40 R CB 2.338 32.190 30.300 -0.747 0.000 1.191 40 R HN 0.631 nan 8.270 nan 0.000 0.471 41 Q N 2.641 122.382 119.800 -0.098 0.000 2.269 41 Q HA 0.380 4.720 4.340 0.000 0.000 0.263 41 Q C -2.670 173.317 176.000 -0.021 0.000 0.983 41 Q CA -2.155 53.658 55.803 0.016 0.000 0.777 41 Q CB 2.683 31.522 28.738 0.167 0.000 1.273 41 Q HN 0.490 nan 8.270 nan 0.000 0.440 42 P HA -0.043 nan 4.420 nan 0.000 0.270 42 P C -0.586 176.736 177.300 0.036 0.000 1.223 42 P CA -0.006 63.099 63.100 0.010 0.000 0.785 42 P CB 0.752 32.465 31.700 0.021 0.000 0.923 43 S N 1.872 117.600 115.700 0.047 0.000 2.555 43 S HA 0.295 4.765 4.470 0.000 0.000 0.293 43 S C 1.180 175.812 174.600 0.054 0.000 1.248 43 S CA 0.645 58.878 58.200 0.055 0.000 1.096 43 S CB -1.701 61.541 63.200 0.069 0.000 0.881 43 S HN 0.909 nan 8.310 nan 0.000 0.498 44 G N 4.035 112.865 108.800 0.050 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 0.065 174.989 174.900 0.040 0.000 1.055 44 G CA 0.461 45.587 45.100 0.045 0.000 0.851 44 G HN 0.692 nan 8.290 nan 0.000 0.500 45 K N -1.230 119.195 120.400 0.042 0.000 2.137 45 K HA 0.725 5.045 4.320 0.000 0.000 0.251 45 K C 0.721 177.347 176.600 0.043 0.000 1.048 45 K CA -0.181 56.130 56.287 0.040 0.000 0.873 45 K CB 0.815 33.339 32.500 0.039 0.000 1.442 45 K HN 0.415 nan 8.250 nan 0.000 0.467 46 G N 0.526 109.354 108.800 0.046 0.000 2.477 46 G HA2 0.516 4.476 3.960 0.000 0.000 0.304 46 G HA3 0.516 4.476 3.960 0.000 0.000 0.304 46 G C -0.508 174.436 174.900 0.075 0.000 1.175 46 G CA -0.661 44.471 45.100 0.054 0.000 0.907 46 G HN 0.260 nan 8.290 nan 0.000 0.509 47 L N 0.370 121.650 121.223 0.095 0.000 2.367 47 L HA 0.317 4.657 4.340 0.000 0.000 0.275 47 L C 0.521 177.477 176.870 0.143 0.000 1.129 47 L CA -0.104 54.820 54.840 0.140 0.000 0.839 47 L CB 1.135 43.298 42.059 0.173 0.000 1.133 47 L HN 0.578 nan 8.230 nan 0.000 0.453 48 E N 3.255 123.539 120.200 0.139 0.000 2.155 48 E HA 0.127 4.477 4.350 0.000 0.000 0.264 48 E C -1.334 175.392 176.600 0.209 0.000 0.886 48 E CA -0.839 55.656 56.400 0.157 0.000 0.752 48 E CB 1.008 30.765 29.700 0.095 0.000 1.133 48 E HN 0.481 nan 8.360 nan 0.000 0.414 49 W N 6.325 127.672 121.300 0.079 0.000 2.216 49 W HA 0.187 4.847 4.660 -0.000 0.000 0.326 49 W C -0.413 176.179 176.519 0.121 0.000 1.319 49 W CA -0.128 57.269 57.345 0.087 0.000 1.213 49 W CB 0.624 30.140 29.460 0.093 0.000 1.171 49 W HN 0.669 nan 8.180 nan 0.000 0.557 50 L N 4.104 124.903 121.223 -0.708 0.000 2.435 50 L HA 0.540 4.880 4.340 0.000 0.000 0.195 50 L C 0.747 177.078 176.870 -0.899 0.000 1.072 50 L CA 0.347 54.857 54.840 -0.551 0.000 0.833 50 L CB -0.516 41.440 42.059 -0.172 0.000 1.081 50 L HN 0.526 nan 8.230 nan 0.000 0.485 51 A N -1.338 120.822 122.820 -1.100 0.000 2.597 51 A HA 0.589 4.909 4.320 0.000 0.000 0.292 51 A C -1.970 175.435 177.584 -0.298 0.000 1.057 51 A CA -0.365 51.202 52.037 -0.784 0.000 0.674 51 A CB 1.095 19.838 19.000 -0.428 0.000 1.278 51 A HN 0.300 nan 8.150 nan 0.000 0.416 52 H N -0.100 118.905 119.070 -0.109 0.000 2.771 52 H HA 0.772 5.328 4.556 -0.000 0.000 0.361 52 H C -1.651 173.615 175.328 -0.104 0.000 1.108 52 H CA -0.422 55.661 56.048 0.059 0.000 1.201 52 H CB 1.354 31.305 29.762 0.315 0.000 1.681 52 H HN 0.803 nan 8.280 nan 0.000 0.534 53 I N 5.523 125.695 120.570 -0.663 0.000 2.465 53 I HA 0.343 4.513 4.170 0.000 0.000 0.291 53 I C -1.311 174.533 176.117 -0.454 0.000 1.014 53 I CA -0.667 60.414 61.300 -0.365 0.000 1.093 53 I CB 0.769 38.691 38.000 -0.130 0.000 1.267 53 I HN 0.626 nan 8.210 nan 0.000 0.431 54 Y N 4.914 125.178 120.300 -0.060 0.000 2.519 54 Y HA 0.190 4.740 4.550 -0.000 0.000 0.324 54 Y C 0.652 176.599 175.900 0.079 0.000 1.214 54 Y CA -0.237 57.911 58.100 0.079 0.000 1.260 54 Y CB 0.543 39.007 38.460 0.007 0.000 1.311 54 Y HN 0.746 nan 8.280 nan 0.000 0.505 55 W N 0.668 122.084 121.300 0.194 0.000 2.363 55 W HA -0.147 4.513 4.660 0.000 0.000 0.296 55 W C 0.931 177.516 176.519 0.110 0.000 1.212 55 W CA 1.409 58.828 57.345 0.123 0.000 1.260 55 W CB -0.343 29.179 29.460 0.104 0.000 1.131 55 W HN 0.532 nan 8.180 nan 0.000 0.530 56 D N 0.673 120.440 120.400 -1.054 0.000 2.344 56 D HA -0.075 4.565 4.640 0.000 0.000 0.242 56 D C 0.342 176.451 176.300 -0.318 0.000 1.159 56 D CA 0.846 54.394 54.000 -0.752 0.000 0.859 56 D CB -0.825 39.371 40.800 -1.008 0.000 0.925 56 D HN 0.457 nan 8.370 nan 0.000 0.510 57 E N -1.155 118.962 120.200 -0.139 0.000 3.547 57 E HA -0.225 4.125 4.350 0.000 0.000 0.300 57 E C -0.163 176.435 176.600 -0.003 0.000 0.857 57 E CA 1.170 57.555 56.400 -0.024 0.000 1.039 57 E CB -1.242 28.452 29.700 -0.009 0.000 1.524 57 E HN 0.469 nan 8.360 nan 0.000 0.457 58 D N 0.477 120.849 120.400 -0.046 0.000 2.378 58 D HA 0.202 4.842 4.640 0.000 0.000 0.238 58 D C 0.107 176.552 176.300 0.243 0.000 1.180 58 D CA 0.659 54.672 54.000 0.020 0.000 0.895 58 D CB 0.583 41.256 40.800 -0.212 0.000 1.192 58 D HN 0.068 nan 8.370 nan 0.000 0.438 59 K N 1.621 122.150 120.400 0.215 0.000 2.509 59 K HA 0.586 4.906 4.320 0.000 0.000 0.266 59 K C -0.653 176.059 176.600 0.187 0.000 0.987 59 K CA -0.948 55.430 56.287 0.152 0.000 0.868 59 K CB 2.205 34.729 32.500 0.039 0.000 1.421 59 K HN 0.190 nan 8.250 nan 0.000 0.444 60 R N 1.553 122.087 120.500 0.056 0.000 2.522 60 R HA 0.311 4.651 4.340 0.000 0.000 0.273 60 R C -1.864 174.475 176.300 0.065 0.000 1.133 60 R CA -0.640 55.590 56.100 0.217 0.000 0.969 60 R CB 1.125 31.683 30.300 0.431 0.000 1.235 60 R HN 0.608 nan 8.270 nan 0.000 0.433 61 Y N 0.926 121.370 120.300 0.241 0.000 2.429 61 Y HA 0.309 4.859 4.550 0.000 0.000 0.342 61 Y C 1.015 177.015 175.900 0.168 0.000 1.004 61 Y CA -0.753 57.398 58.100 0.085 0.000 1.075 61 Y CB 1.407 39.894 38.460 0.045 0.000 1.214 61 Y HN 0.415 nan 8.280 nan 0.000 0.455 62 N N 4.301 123.091 118.700 0.149 0.000 2.414 62 N HA -0.024 4.716 4.740 0.000 0.000 0.268 62 N C -2.114 173.524 175.510 0.214 0.000 1.286 62 N CA -0.826 52.384 53.050 0.265 0.000 0.896 62 N CB 1.126 39.690 38.487 0.129 0.000 1.093 62 N HN 0.360 nan 8.380 nan 0.000 0.480 63 P HA -0.073 nan 4.420 nan 0.000 0.223 63 P C 1.181 178.540 177.300 0.098 0.000 1.151 63 P CA 0.910 64.098 63.100 0.147 0.000 0.787 63 P CB 0.098 31.881 31.700 0.138 0.000 0.788 64 S N -1.475 114.286 115.700 0.101 0.000 2.561 64 S HA 0.041 4.511 4.470 0.000 0.000 0.225 64 S C 1.397 176.029 174.600 0.052 0.000 0.977 64 S CA 0.608 58.850 58.200 0.071 0.000 0.926 64 S CB -1.000 62.245 63.200 0.077 0.000 0.769 64 S HN 0.112 nan 8.310 nan 0.000 0.533 65 L N -0.451 120.804 121.223 0.055 0.000 2.948 65 L HA 0.386 4.726 4.340 0.000 0.000 0.259 65 L C 0.882 177.748 176.870 -0.006 0.000 1.136 65 L CA -0.334 54.523 54.840 0.028 0.000 0.959 65 L CB -0.082 41.998 42.059 0.036 0.000 1.370 65 L HN 0.109 nan 8.230 nan 0.000 0.552 66 K N 1.786 122.188 120.400 0.003 0.000 2.255 66 K HA -0.033 4.287 4.320 0.000 0.000 0.269 66 K C 0.605 177.105 176.600 -0.166 0.000 1.158 66 K CA 0.968 57.190 56.287 -0.108 0.000 1.155 66 K CB 0.213 32.702 32.500 -0.019 0.000 0.889 66 K HN 0.219 nan 8.250 nan 0.000 0.440 67 S N 3.242 118.809 115.700 -0.222 0.000 6.452 67 S HA -0.050 4.420 4.470 0.000 0.000 0.061 67 S C 0.579 175.105 174.600 -0.122 0.000 1.296 67 S CA -0.338 57.773 58.200 -0.148 0.000 1.207 67 S CB -0.574 62.577 63.200 -0.082 0.000 1.220 67 S HN 0.779 nan 8.310 nan 0.000 0.486 68 R N 0.920 121.367 120.500 -0.089 0.000 2.310 68 R HA 0.378 4.718 4.340 0.000 0.000 0.202 68 R C -0.048 176.211 176.300 -0.069 0.000 0.933 68 R CA 0.354 56.415 56.100 -0.065 0.000 1.054 68 R CB 0.081 30.359 30.300 -0.036 0.000 0.985 68 R HN 0.376 nan 8.270 nan 0.000 0.489 69 L N 0.332 121.496 121.223 -0.099 0.000 2.334 69 L HA 0.425 4.765 4.340 0.000 0.000 0.273 69 L C -0.298 176.551 176.870 -0.035 0.000 1.013 69 L CA -0.486 54.337 54.840 -0.027 0.000 0.816 69 L CB 2.321 44.454 42.059 0.123 0.000 1.278 69 L HN -0.170 nan 8.230 nan 0.000 0.431 70 T N 3.331 117.959 114.554 0.123 0.000 3.109 70 T HA 0.470 4.820 4.350 0.000 0.000 0.311 70 T C -0.847 173.985 174.700 0.220 0.000 1.011 70 T CA -0.270 61.955 62.100 0.209 0.000 1.026 70 T CB 1.683 70.590 68.868 0.065 0.000 1.047 70 T HN 0.353 nan 8.240 nan 0.000 0.448 71 I N 3.405 124.146 120.570 0.285 0.000 2.493 71 I HA 0.765 4.935 4.170 0.000 0.000 0.298 71 I C -0.445 175.769 176.117 0.162 0.000 0.998 71 I CA -0.174 61.209 61.300 0.138 0.000 1.137 71 I CB 1.257 39.258 38.000 0.002 0.000 1.310 71 I HN 0.815 nan 8.210 nan 0.000 0.445 72 S N 5.684 121.509 115.700 0.209 0.000 2.565 72 S HA 0.570 5.040 4.470 0.000 0.000 0.269 72 S C -1.276 173.498 174.600 0.290 0.000 1.153 72 S CA -1.091 57.251 58.200 0.237 0.000 0.835 72 S CB 1.920 65.271 63.200 0.252 0.000 1.122 72 S HN 0.694 nan 8.310 nan 0.000 0.462 73 K N -0.277 120.274 120.400 0.252 0.000 2.350 73 K HA 0.724 5.044 4.320 0.000 0.000 0.241 73 K C -1.646 175.130 176.600 0.293 0.000 0.994 73 K CA -0.783 55.631 56.287 0.212 0.000 0.839 73 K CB 1.572 34.169 32.500 0.160 0.000 1.244 73 K HN 0.452 nan 8.250 nan 0.000 0.443 74 D N 1.529 122.070 120.400 0.236 0.000 2.502 74 D HA 0.102 4.742 4.640 0.000 0.000 0.301 74 D C 0.420 176.800 176.300 0.134 0.000 1.202 74 D CA -0.365 53.775 54.000 0.233 0.000 0.878 74 D CB 0.760 41.762 40.800 0.336 0.000 1.062 74 D HN 0.692 nan 8.370 nan 0.000 0.499 75 T N -0.719 113.924 114.554 0.149 0.000 2.594 75 T HA -0.319 4.031 4.350 0.000 0.000 0.266 75 T C 1.999 176.749 174.700 0.083 0.000 1.070 75 T CA 2.183 64.373 62.100 0.149 0.000 1.166 75 T CB -0.647 68.308 68.868 0.145 0.000 0.862 75 T HN 0.340 nan 8.240 nan 0.000 0.436 76 S N 2.362 118.099 115.700 0.061 0.000 2.387 76 S HA -0.143 4.327 4.470 0.000 0.000 0.230 76 S C 1.766 176.352 174.600 -0.023 0.000 1.035 76 S CA 1.271 59.487 58.200 0.026 0.000 1.014 76 S CB -0.547 62.672 63.200 0.033 0.000 0.836 76 S HN 0.462 nan 8.310 nan 0.000 0.466 77 N N 1.733 120.414 118.700 -0.032 0.000 2.251 77 N HA 0.189 4.929 4.740 0.000 0.000 0.217 77 N C -0.747 174.603 175.510 -0.265 0.000 1.124 77 N CA -0.024 52.970 53.050 -0.093 0.000 0.843 77 N CB -0.335 38.144 38.487 -0.014 0.000 1.024 77 N HN 0.268 nan 8.380 nan 0.000 0.501 78 N N 1.510 119.977 118.700 -0.389 0.000 2.688 78 N HA -0.209 4.531 4.740 0.000 0.000 0.258 78 N C -0.906 173.862 175.510 -1.236 0.000 1.016 78 N CA 0.944 53.317 53.050 -1.128 0.000 0.747 78 N CB -0.923 36.830 38.487 -1.224 0.000 0.895 78 N HN 0.512 nan 8.380 nan 0.000 0.543 79 Q N -1.089 118.425 119.800 -0.475 0.000 2.416 79 Q HA 0.719 5.059 4.340 0.000 0.000 0.281 79 Q C -1.096 174.714 176.000 -0.316 0.000 1.067 79 Q CA -0.838 54.744 55.803 -0.369 0.000 0.809 79 Q CB 2.835 31.323 28.738 -0.417 0.000 1.418 79 Q HN 0.057 nan 8.270 nan 0.000 0.411 80 V N 2.380 122.031 119.914 -0.438 0.000 2.686 80 V HA 0.565 4.685 4.120 0.000 0.000 0.306 80 V C -1.379 174.537 176.094 -0.296 0.000 1.065 80 V CA -0.612 61.525 62.300 -0.272 0.000 0.894 80 V CB 1.286 33.131 31.823 0.036 0.000 1.004 80 V HN 0.566 nan 8.190 nan 0.000 0.424 81 F N 4.864 125.005 119.950 0.317 0.000 2.538 81 F HA 0.837 5.364 4.527 -0.000 0.000 0.325 81 F C -0.324 175.514 175.800 0.063 0.000 1.066 81 F CA -1.063 57.060 58.000 0.206 0.000 0.946 81 F CB 1.803 40.856 39.000 0.087 0.000 1.199 81 F HN 0.343 nan 8.300 nan 0.000 0.473 82 L N 2.651 123.810 121.223 -0.107 0.000 2.410 82 L HA 0.563 4.903 4.340 0.000 0.000 0.270 82 L C -1.126 175.567 176.870 -0.295 0.000 0.983 82 L CA -0.553 54.046 54.840 -0.402 0.000 0.822 82 L CB 1.755 43.082 42.059 -1.219 0.000 1.285 82 L HN 0.683 nan 8.230 nan 0.000 0.409 83 K N 5.710 126.014 120.400 -0.161 0.000 2.292 83 K HA 0.687 5.007 4.320 0.000 0.000 0.257 83 K C -1.609 174.916 176.600 -0.125 0.000 0.940 83 K CA -0.539 55.667 56.287 -0.136 0.000 0.811 83 K CB 1.202 33.657 32.500 -0.075 0.000 1.120 83 K HN 0.734 nan 8.250 nan 0.000 0.428 84 I N 4.299 124.785 120.570 -0.140 0.000 2.382 84 I HA 0.166 4.336 4.170 0.000 0.000 0.285 84 I C 0.166 176.236 176.117 -0.077 0.000 1.007 84 I CA -0.912 60.328 61.300 -0.099 0.000 1.142 84 I CB 1.760 39.699 38.000 -0.100 0.000 1.289 84 I HN 0.676 nan 8.210 nan 0.000 0.453 85 T N 1.464 115.982 114.554 -0.060 0.000 2.904 85 T HA 0.214 4.564 4.350 0.000 0.000 0.290 85 T C 0.610 175.287 174.700 -0.038 0.000 1.018 85 T CA -0.522 61.548 62.100 -0.050 0.000 1.075 85 T CB 0.879 69.718 68.868 -0.048 0.000 0.986 85 T HN 0.683 nan 8.240 nan 0.000 0.523 86 N N 0.415 119.096 118.700 -0.032 0.000 2.642 86 N HA -0.172 4.568 4.740 0.000 0.000 0.269 86 N C -0.134 175.367 175.510 -0.016 0.000 1.073 86 N CA 0.725 53.762 53.050 -0.023 0.000 0.748 86 N CB -1.691 36.783 38.487 -0.021 0.000 0.894 86 N HN 1.076 nan 8.380 nan 0.000 0.548 87 V N -1.394 118.511 119.914 -0.015 0.000 3.083 87 V HA 0.769 4.889 4.120 0.000 0.000 0.306 87 V C 0.675 176.773 176.094 0.008 0.000 1.077 87 V CA -0.331 61.968 62.300 -0.001 0.000 1.073 87 V CB 1.780 33.601 31.823 -0.003 0.000 1.081 87 V HN 0.458 nan 8.190 nan 0.000 0.474 88 D N -0.133 120.280 120.400 0.022 0.000 2.652 88 D HA 0.351 4.991 4.640 0.000 0.000 0.285 88 D C 1.086 177.409 176.300 0.037 0.000 1.173 88 D CA 0.331 54.344 54.000 0.021 0.000 0.981 88 D CB 2.042 42.850 40.800 0.013 0.000 1.440 88 D HN 0.877 nan 8.370 nan 0.000 0.485 89 T N -1.232 113.340 114.554 0.030 0.000 2.802 89 T HA -0.175 4.175 4.350 0.000 0.000 0.269 89 T C 1.744 176.477 174.700 0.055 0.000 1.062 89 T CA 1.739 63.864 62.100 0.043 0.000 1.133 89 T CB -0.427 68.453 68.868 0.020 0.000 0.852 89 T HN 0.376 nan 8.240 nan 0.000 0.485 90 A N 1.946 124.793 122.820 0.045 0.000 2.070 90 A HA -0.071 4.249 4.320 0.000 0.000 0.220 90 A C 1.996 179.620 177.584 0.067 0.000 1.159 90 A CA 1.494 53.560 52.037 0.048 0.000 0.656 90 A CB -0.503 18.520 19.000 0.038 0.000 0.800 90 A HN 0.559 nan 8.150 nan 0.000 0.453 91 D N -0.092 120.362 120.400 0.090 0.000 2.328 91 D HA 0.034 4.674 4.640 0.000 0.000 0.226 91 D C -0.065 176.355 176.300 0.200 0.000 1.066 91 D CA 0.374 54.465 54.000 0.152 0.000 0.861 91 D CB -0.183 40.707 40.800 0.151 0.000 0.912 91 D HN 0.191 nan 8.370 nan 0.000 0.521 92 T N 1.486 116.123 114.554 0.140 0.000 2.817 92 T HA 0.427 4.777 4.350 0.000 0.000 0.295 92 T C 0.253 175.018 174.700 0.108 0.000 0.958 92 T CA 0.070 62.260 62.100 0.150 0.000 1.157 92 T CB 0.804 69.753 68.868 0.135 0.000 0.898 92 T HN 0.186 nan 8.240 nan 0.000 0.536 93 A N 3.344 126.239 122.820 0.126 0.000 2.452 93 A HA 0.599 4.919 4.320 0.000 0.000 0.294 93 A C -0.440 177.144 177.584 0.000 0.000 1.010 93 A CA -0.993 51.028 52.037 -0.026 0.000 0.613 93 A CB 0.681 19.521 19.000 -0.266 0.000 1.363 93 A HN 0.532 nan 8.150 nan 0.000 0.463 94 T N 1.312 115.799 114.554 -0.112 0.000 2.799 94 T HA 0.584 4.934 4.350 0.000 0.000 0.286 94 T C -1.344 173.168 174.700 -0.314 0.000 0.973 94 T CA 0.547 62.564 62.100 -0.138 0.000 1.035 94 T CB -0.048 68.701 68.868 -0.198 0.000 0.932 94 T HN 0.330 nan 8.240 nan 0.000 0.469 95 Y N 2.627 122.822 120.300 -0.175 0.000 2.331 95 Y HA 0.481 5.031 4.550 -0.000 0.000 0.338 95 Y C -0.301 175.581 175.900 -0.030 0.000 0.976 95 Y CA -1.055 57.045 58.100 -0.000 0.000 1.137 95 Y CB 0.688 39.232 38.460 0.139 0.000 1.172 95 Y HN 0.573 nan 8.280 nan 0.000 0.478 96 Y N 1.523 122.043 120.300 0.367 0.000 2.496 96 Y HA 0.587 5.137 4.550 -0.000 0.000 0.331 96 Y C 0.183 176.064 175.900 -0.031 0.000 1.140 96 Y CA -1.490 56.739 58.100 0.216 0.000 1.166 96 Y CB 1.279 39.913 38.460 0.292 0.000 1.249 96 Y HN 0.658 nan 8.280 nan 0.000 0.479 97 c N 0.505 118.973 118.600 -0.221 0.000 2.379 97 c HA 0.997 5.567 4.570 0.000 0.000 0.323 97 c C -0.097 173.741 174.090 -0.420 0.000 1.262 97 c CA -0.837 55.093 56.329 -0.665 0.000 1.581 97 c CB -0.070 41.709 42.510 -1.218 0.000 2.221 97 c HN 0.990 nan 8.230 nan 0.000 0.497 98 A N 3.594 126.082 122.820 -0.554 0.000 2.380 98 A HA 0.867 5.187 4.320 0.000 0.000 0.315 98 A C -0.320 177.123 177.584 -0.235 0.000 1.101 98 A CA -0.767 50.911 52.037 -0.599 0.000 0.771 98 A CB 1.042 19.175 19.000 -1.445 0.000 1.287 98 A HN 1.047 nan 8.150 nan 0.000 0.436 99 R N 0.517 120.931 120.500 -0.144 0.000 2.459 99 R HA 0.634 4.974 4.340 0.000 0.000 0.281 99 R C -0.533 175.725 176.300 -0.071 0.000 1.050 99 R CA -0.363 55.614 56.100 -0.207 0.000 1.055 99 R CB 0.713 30.729 30.300 -0.473 0.000 1.045 99 R HN 0.781 nan 8.270 nan 0.000 0.495 100 R N 3.369 123.787 120.500 -0.136 0.000 2.542 100 R HA 0.209 4.549 4.340 0.000 0.000 0.284 100 R C -1.163 175.033 176.300 -0.175 0.000 1.167 100 R CA -0.666 55.297 56.100 -0.228 0.000 1.000 100 R CB 0.894 30.903 30.300 -0.484 0.000 1.229 100 R HN 0.774 nan 8.270 nan 0.000 0.416 101 R N 5.286 125.651 120.500 -0.224 0.000 2.674 101 R HA 0.602 4.942 4.340 0.000 0.000 0.266 101 R C 0.425 176.624 176.300 -0.168 0.000 1.016 101 R CA -0.752 55.254 56.100 -0.157 0.000 1.062 101 R CB 1.244 31.442 30.300 -0.171 0.000 1.142 101 R HN 0.588 nan 8.270 nan 0.000 0.517 102 I N -2.652 117.867 120.570 -0.085 0.000 4.300 102 I HA 0.391 4.561 4.170 0.000 0.000 0.225 102 I C 0.689 176.705 176.117 -0.168 0.000 0.969 102 I CA -1.162 60.083 61.300 -0.093 0.000 1.550 102 I CB 0.415 38.438 38.000 0.038 0.000 1.257 102 I HN 0.511 nan 8.210 nan 0.000 0.395 103 I N -1.376 119.076 120.570 -0.196 0.000 4.588 103 I HA -0.364 3.806 4.170 0.000 0.000 0.053 103 I C 0.091 175.919 176.117 -0.482 0.000 0.617 103 I CA 1.919 62.969 61.300 -0.417 0.000 0.853 103 I CB -2.493 35.083 38.000 -0.708 0.000 0.779 103 I HN 0.666 nan 8.210 nan 0.000 0.163 104 Y N 3.846 124.074 120.300 -0.119 0.000 2.353 104 Y HA 0.328 4.878 4.550 0.000 0.000 0.340 104 Y C 1.432 177.240 175.900 -0.154 0.000 0.972 104 Y CA -0.535 57.493 58.100 -0.119 0.000 1.157 104 Y CB 0.293 38.682 38.460 -0.118 0.000 1.157 104 Y HN 0.270 nan 8.280 nan 0.000 0.495 105 D N 1.167 121.565 120.400 -0.003 0.000 2.351 105 D HA -0.137 4.503 4.640 0.000 0.000 0.216 105 D C 1.225 177.470 176.300 -0.091 0.000 0.968 105 D CA 0.981 54.940 54.000 -0.069 0.000 0.899 105 D CB -0.372 40.404 40.800 -0.041 0.000 0.907 105 D HN 0.433 nan 8.370 nan 0.000 0.514 106 V N -2.905 116.980 119.914 -0.049 0.000 3.646 106 V HA 0.225 4.345 4.120 0.000 0.000 0.277 106 V C 1.085 177.095 176.094 -0.140 0.000 1.274 106 V CA 0.202 62.489 62.300 -0.022 0.000 1.164 106 V CB -0.752 31.081 31.823 0.016 0.000 0.926 106 V HN -0.001 nan 8.190 nan 0.000 0.442 107 E N -0.321 119.645 120.200 -0.390 0.000 2.641 107 E HA 0.133 4.483 4.350 0.000 0.000 0.224 107 E C 0.032 175.960 176.600 -1.119 0.000 0.951 107 E CA -0.088 55.923 56.400 -0.647 0.000 1.102 107 E CB 0.485 30.038 29.700 -0.245 0.000 1.091 107 E HN 0.380 nan 8.360 nan 0.000 0.507 108 D N 1.308 121.173 120.400 -0.892 0.000 2.517 108 D HA 0.086 4.726 4.640 0.000 0.000 0.220 108 D C -1.018 174.903 176.300 -0.631 0.000 1.158 108 D CA 0.216 53.844 54.000 -0.620 0.000 0.992 108 D CB -0.438 40.166 40.800 -0.327 0.000 1.058 108 D HN 0.138 nan 8.370 nan 0.000 0.516 109 Y N -1.163 118.974 120.300 -0.271 0.000 2.818 109 Y HA 0.386 4.936 4.550 -0.000 0.000 0.341 109 Y C -1.164 174.505 175.900 -0.386 0.000 1.283 109 Y CA -1.597 56.306 58.100 -0.328 0.000 1.075 109 Y CB 0.446 38.819 38.460 -0.145 0.000 1.370 109 Y HN -0.196 nan 8.280 nan 0.000 0.448 110 F N 2.682 122.756 119.950 0.206 0.000 2.499 110 F HA 0.227 4.754 4.527 -0.000 0.000 0.353 110 F C 0.579 176.473 175.800 0.158 0.000 1.196 110 F CA -1.140 56.898 58.000 0.063 0.000 1.244 110 F CB 0.115 39.096 39.000 -0.032 0.000 1.577 110 F HN 0.543 nan 8.300 nan 0.000 0.614 111 D N 0.197 120.723 120.400 0.210 0.000 2.162 111 D HA -0.139 4.501 4.640 0.000 0.000 0.203 111 D C -0.172 175.959 176.300 -0.281 0.000 0.967 111 D CA 1.119 55.038 54.000 -0.135 0.000 0.840 111 D CB -0.360 40.249 40.800 -0.319 0.000 0.972 111 D HN 0.257 nan 8.370 nan 0.000 0.482 112 Y N -1.091 119.342 120.300 0.223 0.000 2.361 112 Y HA 0.456 5.006 4.550 0.000 0.000 0.337 112 Y C -0.789 175.230 175.900 0.198 0.000 0.965 112 Y CA -1.268 56.971 58.100 0.232 0.000 1.091 112 Y CB 1.318 39.850 38.460 0.121 0.000 1.182 112 Y HN -0.201 nan 8.280 nan 0.000 0.450 113 W N 0.983 122.371 121.300 0.145 0.000 2.781 113 W HA 0.721 5.381 4.660 -0.000 0.000 0.345 113 W C 0.428 177.009 176.519 0.104 0.000 1.085 113 W CA -1.382 55.996 57.345 0.054 0.000 1.198 113 W CB 1.322 30.727 29.460 -0.093 0.000 1.423 113 W HN 0.696 nan 8.180 nan 0.000 0.532 114 G N 0.978 109.984 108.800 0.343 0.000 2.653 114 G HA2 0.193 4.153 3.960 0.000 0.000 0.265 114 G HA3 0.193 4.153 3.960 0.000 0.000 0.265 114 G C 0.679 175.803 174.900 0.374 0.000 1.237 114 G CA -0.290 44.986 45.100 0.294 0.000 0.946 114 G HN 0.523 nan 8.290 nan 0.000 0.522 115 Q N -0.308 119.661 119.800 0.283 0.000 2.378 115 Q HA 0.204 4.544 4.340 0.000 0.000 0.205 115 Q C 0.848 177.049 176.000 0.335 0.000 0.954 115 Q CA 1.107 57.069 55.803 0.265 0.000 0.901 115 Q CB -0.347 28.489 28.738 0.163 0.000 0.981 115 Q HN 1.849 nan 8.270 nan 0.000 0.483 116 G N 0.659 109.637 108.800 0.297 0.000 3.019 116 G HA2 -0.174 3.786 3.960 0.000 0.000 0.686 116 G HA3 -0.174 3.786 3.960 0.000 0.000 0.686 116 G C -0.903 173.993 174.900 -0.008 0.000 1.056 116 G CA 0.018 45.086 45.100 -0.053 0.000 0.774 116 G HN 0.322 nan 8.290 nan 0.000 0.583 117 T N 1.028 115.593 114.554 0.019 0.000 2.918 117 T HA 0.778 5.128 4.350 0.000 0.000 0.286 117 T C 0.473 175.221 174.700 0.080 0.000 1.026 117 T CA 0.275 62.416 62.100 0.068 0.000 1.031 117 T CB 1.465 70.399 68.868 0.110 0.000 1.046 117 T HN 0.774 nan 8.240 nan 0.000 0.479 118 T N 3.382 117.976 114.554 0.068 0.000 2.829 118 T HA 0.647 4.997 4.350 0.000 0.000 0.282 118 T C -1.061 173.699 174.700 0.099 0.000 0.990 118 T CA -0.387 61.761 62.100 0.081 0.000 1.028 118 T CB 0.719 69.609 68.868 0.038 0.000 0.951 118 T HN 0.414 nan 8.240 nan 0.000 0.460 119 L N 3.679 125.000 121.223 0.164 0.000 2.386 119 L HA 0.674 5.014 4.340 0.000 0.000 0.271 119 L C -0.594 176.366 176.870 0.150 0.000 0.993 119 L CA -0.100 54.822 54.840 0.137 0.000 0.819 119 L CB 2.301 44.445 42.059 0.141 0.000 1.294 119 L HN 0.571 nan 8.230 nan 0.000 0.414 120 T N 3.989 118.624 114.554 0.135 0.000 2.812 120 T HA 0.586 4.936 4.350 0.000 0.000 0.282 120 T C -0.816 174.001 174.700 0.196 0.000 0.990 120 T CA -0.422 61.791 62.100 0.189 0.000 0.960 120 T CB 1.483 70.481 68.868 0.216 0.000 0.948 120 T HN 0.315 nan 8.240 nan 0.000 0.438 121 V N 3.035 123.053 119.914 0.173 0.000 2.370 121 V HA 0.799 4.919 4.120 0.000 0.000 0.283 121 V C 0.111 176.270 176.094 0.109 0.000 1.023 121 V CA -0.340 62.036 62.300 0.125 0.000 0.857 121 V CB 1.305 33.176 31.823 0.081 0.000 0.985 121 V HN 0.946 nan 8.190 nan 0.000 0.443 122 S N 2.611 118.353 115.700 0.070 0.000 2.552 122 S HA 0.455 4.925 4.470 0.000 0.000 0.272 122 S C 0.245 174.766 174.600 -0.132 0.000 1.150 122 S CA 0.097 58.258 58.200 -0.064 0.000 0.849 122 S CB 2.117 65.225 63.200 -0.152 0.000 1.113 122 S HN 0.825 nan 8.310 nan 0.000 0.458 123 S N 1.271 116.856 115.700 -0.191 0.000 2.629 123 S HA 0.529 4.999 4.470 0.000 0.000 0.236 123 S C 0.625 175.091 174.600 -0.223 0.000 1.010 123 S CA 0.119 58.227 58.200 -0.154 0.000 0.981 123 S CB 0.358 63.501 63.200 -0.095 0.000 0.919 123 S HN 1.077 nan 8.310 nan 0.000 0.514 124 A N 2.221 124.794 122.820 -0.411 0.000 2.483 124 A HA 0.406 4.726 4.320 0.000 0.000 0.238 124 A C 0.337 177.696 177.584 -0.376 0.000 1.070 124 A CA 0.001 51.756 52.037 -0.469 0.000 0.770 124 A CB 0.237 18.769 19.000 -0.780 0.000 1.008 124 A HN 0.433 nan 8.150 nan 0.000 0.497 125 K N 0.649 120.959 120.400 -0.150 0.000 2.095 125 K HA 0.372 4.692 4.320 0.000 0.000 0.252 125 K C -0.115 176.580 176.600 0.159 0.000 0.977 125 K CA -0.422 55.869 56.287 0.007 0.000 0.900 125 K CB 1.001 33.512 32.500 0.018 0.000 1.060 125 K HN 0.723 nan 8.250 nan 0.000 0.449 126 T N 2.189 116.883 114.554 0.233 0.000 2.819 126 T HA -0.015 4.335 4.350 0.000 0.000 0.282 126 T C -0.146 174.699 174.700 0.242 0.000 1.013 126 T CA 0.530 62.800 62.100 0.283 0.000 1.159 126 T CB -0.019 68.946 68.868 0.161 0.000 1.007 126 T HN 0.449 nan 8.240 nan 0.000 0.514 127 T N 6.053 120.812 114.554 0.341 0.000 2.952 127 T HA 0.522 4.872 4.350 0.000 0.000 0.305 127 T C -2.757 172.165 174.700 0.371 0.000 1.064 127 T CA -1.225 61.044 62.100 0.282 0.000 1.008 127 T CB 2.254 71.260 68.868 0.230 0.000 1.078 127 T HN 0.244 nan 8.240 nan 0.000 0.459 128 P HA 0.519 nan 4.420 nan 0.000 0.287 128 P C -2.786 174.588 177.300 0.123 0.000 1.270 128 P CA -2.188 61.060 63.100 0.247 0.000 0.844 128 P CB -0.108 31.680 31.700 0.146 0.000 1.068 129 P HA 0.177 nan 4.420 nan 0.000 0.272 129 P C -0.420 176.840 177.300 -0.067 0.000 1.230 129 P CA 0.048 63.123 63.100 -0.042 0.000 0.788 129 P CB 0.391 31.934 31.700 -0.262 0.000 0.949 130 S N 0.462 116.108 115.700 -0.089 0.000 2.442 130 S HA 0.392 4.862 4.470 0.000 0.000 0.297 130 S C -0.347 173.933 174.600 -0.533 0.000 1.131 130 S CA -0.532 57.487 58.200 -0.301 0.000 1.092 130 S CB 0.364 63.425 63.200 -0.232 0.000 0.998 130 S HN 0.109 nan 8.310 nan 0.000 0.478 131 V N 4.966 124.519 119.914 -0.600 0.000 2.417 131 V HA 0.450 4.570 4.120 0.000 0.000 0.291 131 V C -1.386 174.393 176.094 -0.526 0.000 1.024 131 V CA -0.622 61.400 62.300 -0.463 0.000 0.861 131 V CB 0.717 32.388 31.823 -0.252 0.000 0.985 131 V HN 0.783 nan 8.190 nan 0.000 0.436 132 Y N 5.880 126.186 120.300 0.011 0.000 2.338 132 Y HA 0.494 5.044 4.550 0.000 0.000 0.333 132 Y C -2.301 173.622 175.900 0.038 0.000 0.968 132 Y CA -3.291 54.825 58.100 0.028 0.000 1.123 132 Y CB 2.045 40.527 38.460 0.037 0.000 1.165 132 Y HN 0.434 nan 8.280 nan 0.000 0.452 133 P HA 0.182 nan 4.420 nan 0.000 0.276 133 P C -0.786 176.611 177.300 0.162 0.000 1.253 133 P CA 0.034 63.229 63.100 0.159 0.000 0.766 133 P CB 0.968 32.757 31.700 0.148 0.000 0.845 134 L N 3.111 124.428 121.223 0.155 0.000 2.287 134 L HA 0.532 4.872 4.340 0.000 0.000 0.280 134 L C 0.846 177.761 176.870 0.075 0.000 1.055 134 L CA -0.733 54.176 54.840 0.115 0.000 0.863 134 L CB 0.809 42.937 42.059 0.114 0.000 1.245 134 L HN 0.328 nan 8.230 nan 0.000 0.432 135 A N 4.579 127.453 122.820 0.090 0.000 2.293 135 A HA 0.809 5.129 4.320 0.000 0.000 0.302 135 A C -2.120 175.509 177.584 0.075 0.000 1.119 135 A CA -1.202 50.889 52.037 0.090 0.000 0.823 135 A CB 0.125 19.250 19.000 0.209 0.000 1.097 135 A HN 0.451 nan 8.150 nan 0.000 0.491 136 P HA 0.301 nan 4.420 nan 0.000 0.272 136 P C 0.910 178.255 177.300 0.075 0.000 1.254 136 P CA 0.235 63.371 63.100 0.061 0.000 0.795 136 P CB 0.143 31.890 31.700 0.079 0.000 1.022 145 M N 2.328 121.938 119.600 0.017 0.000 2.602 145 M HA 0.700 5.180 4.480 0.000 0.000 0.312 145 M C -1.217 175.089 176.300 0.011 0.000 1.181 145 M CA -0.771 54.533 55.300 0.008 0.000 0.910 145 M CB 1.686 34.283 32.600 -0.006 0.000 1.723 145 M HN 0.280 nan 8.290 nan 0.000 0.459 146 V N 1.998 121.908 119.914 -0.007 0.000 2.588 146 V HA 0.667 4.787 4.120 0.000 0.000 0.304 146 V C -0.887 175.130 176.094 -0.128 0.000 1.042 146 V CA -0.160 62.122 62.300 -0.030 0.000 0.877 146 V CB 2.322 34.175 31.823 0.049 0.000 0.996 146 V HN 0.920 nan 8.190 nan 0.000 0.425 147 T N 8.154 122.627 114.554 -0.136 0.000 2.770 147 T HA 0.605 4.955 4.350 0.000 0.000 0.283 147 T C -0.385 174.172 174.700 -0.239 0.000 0.988 147 T CA -0.172 61.822 62.100 -0.176 0.000 0.957 147 T CB 0.814 69.629 68.868 -0.087 0.000 0.930 147 T HN 0.493 nan 8.240 nan 0.000 0.443 148 L N 2.160 123.167 121.223 -0.361 0.000 2.352 148 L HA 0.902 5.242 4.340 0.000 0.000 0.269 148 L C 0.832 177.604 176.870 -0.163 0.000 1.034 148 L CA -0.800 53.826 54.840 -0.357 0.000 0.806 148 L CB 1.569 43.272 42.059 -0.592 0.000 1.244 148 L HN 0.749 nan 8.230 nan 0.000 0.447 149 G N -0.643 108.184 108.800 0.044 0.000 2.725 149 G HA2 0.594 4.554 3.960 0.000 0.000 0.288 149 G HA3 0.594 4.554 3.960 0.000 0.000 0.288 149 G C -2.105 173.005 174.900 0.350 0.000 1.399 149 G CA -0.436 44.798 45.100 0.225 0.000 0.859 149 G HN 0.715 nan 8.290 nan 0.000 0.479 150 c N 0.511 119.305 118.600 0.323 0.000 2.871 150 c HA 0.648 5.218 4.570 0.000 0.000 0.378 150 c C -1.611 172.570 174.090 0.151 0.000 1.052 150 c CA -0.763 55.681 56.329 0.192 0.000 1.250 150 c CB 0.347 42.869 42.510 0.021 0.000 1.689 150 c HN 0.942 nan 8.230 nan 0.000 0.506 151 L N 6.977 128.290 121.223 0.149 0.000 2.296 151 L HA 0.828 5.168 4.340 0.000 0.000 0.286 151 L C -0.846 176.095 176.870 0.118 0.000 1.023 151 L CA -0.098 54.843 54.840 0.169 0.000 0.812 151 L CB 1.704 43.899 42.059 0.226 0.000 1.223 151 L HN 0.543 nan 8.230 nan 0.000 0.421 152 V N 5.909 125.885 119.914 0.102 0.000 2.313 152 V HA 0.473 4.593 4.120 0.000 0.000 0.278 152 V C 0.014 176.218 176.094 0.183 0.000 1.017 152 V CA -0.649 61.682 62.300 0.051 0.000 0.823 152 V CB 0.962 32.764 31.823 -0.036 0.000 1.010 152 V HN 0.748 nan 8.190 nan 0.000 0.443 153 K N 3.237 123.736 120.400 0.166 0.000 2.259 153 K HA 0.635 4.955 4.320 0.000 0.000 0.252 153 K C 0.464 177.195 176.600 0.219 0.000 0.936 153 K CA -0.007 56.410 56.287 0.217 0.000 0.810 153 K CB 1.773 34.425 32.500 0.255 0.000 1.143 153 K HN 0.954 nan 8.250 nan 0.000 0.427 154 G N 4.161 113.055 108.800 0.157 0.000 2.349 154 G HA2 -0.261 3.699 3.960 0.000 0.000 0.223 154 G HA3 -0.261 3.699 3.960 0.000 0.000 0.223 154 G C -0.963 174.043 174.900 0.177 0.000 0.736 154 G CA 0.942 46.098 45.100 0.093 0.000 1.073 154 G HN 0.687 nan 8.290 nan 0.000 0.308 155 Y N -0.418 119.940 120.300 0.097 0.000 2.638 155 Y HA 0.852 5.402 4.550 0.000 0.000 0.335 155 Y C -0.896 175.183 175.900 0.299 0.000 1.155 155 Y CA -2.775 55.380 58.100 0.092 0.000 1.046 155 Y CB 1.206 39.558 38.460 -0.180 0.000 1.303 155 Y HN 0.858 nan 8.280 nan 0.000 0.460 156 F N 2.015 122.168 119.950 0.338 0.000 2.672 156 F HA 0.716 5.243 4.527 0.000 0.000 0.311 156 F C -3.034 173.015 175.800 0.416 0.000 1.113 156 F CA -1.906 56.294 58.000 0.333 0.000 0.996 156 F CB 2.303 41.416 39.000 0.188 0.000 1.286 156 F HN 0.395 nan 8.300 nan 0.000 0.441 157 P HA 0.302 nan 4.420 nan 0.000 0.338 157 P C -1.062 176.150 177.300 -0.147 0.000 1.308 157 P CA -0.251 62.286 63.100 -0.939 0.000 0.753 157 P CB 0.714 31.862 31.700 -0.920 0.000 1.579 158 E N -0.365 119.636 120.200 -0.331 0.000 2.345 158 E HA 0.352 4.702 4.350 0.000 0.000 0.259 158 E C -1.983 174.582 176.600 -0.057 0.000 1.117 158 E CA -1.244 55.064 56.400 -0.153 0.000 0.913 158 E CB -0.493 28.989 29.700 -0.364 0.000 1.057 158 E HN 0.384 nan 8.360 nan 0.000 0.432 159 P HA 0.267 nan 4.420 nan 0.000 0.292 159 P C -1.005 176.309 177.300 0.024 0.000 1.304 159 P CA -0.659 62.442 63.100 0.003 0.000 0.848 159 P CB 0.829 32.510 31.700 -0.032 0.000 1.260 160 V N -3.932 115.916 119.914 -0.109 0.000 3.166 160 V HA 0.953 5.073 4.120 0.000 0.000 0.317 160 V C -0.606 175.412 176.094 -0.126 0.000 1.136 160 V CA -0.749 61.433 62.300 -0.196 0.000 1.035 160 V CB 1.349 32.876 31.823 -0.492 0.000 1.110 160 V HN 0.751 nan 8.190 nan 0.000 0.450 161 T N -0.910 113.568 114.554 -0.127 0.000 2.965 161 T HA 0.674 5.024 4.350 0.000 0.000 0.306 161 T C -0.847 173.770 174.700 -0.138 0.000 0.991 161 T CA -0.494 61.544 62.100 -0.104 0.000 1.001 161 T CB 0.882 69.706 68.868 -0.073 0.000 0.984 161 T HN 0.813 nan 8.240 nan 0.000 0.446 162 V N 4.809 124.634 119.914 -0.148 0.000 2.407 162 V HA 0.710 4.830 4.120 0.000 0.000 0.278 162 V C 0.817 176.786 176.094 -0.208 0.000 1.037 162 V CA -0.342 61.823 62.300 -0.224 0.000 0.900 162 V CB 1.355 33.023 31.823 -0.259 0.000 0.983 162 V HN 1.180 nan 8.190 nan 0.000 0.459 163 T N 0.981 115.381 114.554 -0.256 0.000 2.907 163 T HA 0.648 4.998 4.350 0.000 0.000 0.292 163 T C -1.147 173.388 174.700 -0.275 0.000 1.043 163 T CA -0.732 61.269 62.100 -0.166 0.000 1.003 163 T CB 1.459 70.284 68.868 -0.072 0.000 1.084 163 T HN 0.455 nan 8.240 nan 0.000 0.483 164 W N 1.185 122.464 121.300 -0.035 0.000 2.520 164 W HA 0.501 5.161 4.660 -0.000 0.000 0.323 164 W C 0.312 176.820 176.519 -0.019 0.000 1.062 164 W CA -0.468 56.859 57.345 -0.030 0.000 1.215 164 W CB 0.914 30.349 29.460 -0.042 0.000 1.340 164 W HN 0.734 nan 8.180 nan 0.000 0.516 165 N N 2.345 121.199 118.700 0.256 0.000 2.698 165 N HA -0.254 4.486 4.740 0.000 0.000 0.258 165 N C 0.306 175.866 175.510 0.084 0.000 0.978 165 N CA 1.806 54.944 53.050 0.147 0.000 0.777 165 N CB -1.268 37.307 38.487 0.148 0.000 0.907 165 N HN 0.604 nan 8.380 nan 0.000 0.543 166 S N -3.356 112.370 115.700 0.042 0.000 3.358 166 S HA -0.221 4.249 4.470 0.000 0.000 0.309 166 S C 1.375 175.987 174.600 0.019 0.000 1.247 166 S CA 1.994 60.202 58.200 0.013 0.000 0.961 166 S CB -1.524 61.684 63.200 0.013 0.000 1.074 166 S HN 1.456 nan 8.310 nan 0.000 0.625 167 G N -0.897 107.928 108.800 0.042 0.000 2.253 167 G HA2 -0.270 3.690 3.960 0.000 0.000 0.209 167 G HA3 -0.270 3.690 3.960 0.000 0.000 0.209 167 G C 0.867 175.795 174.900 0.047 0.000 0.997 167 G CA 0.695 45.817 45.100 0.038 0.000 0.640 167 G HN 0.633 nan 8.290 nan 0.000 0.496 168 S N -0.431 115.301 115.700 0.052 0.000 2.343 168 S HA 0.060 4.530 4.470 0.000 0.000 0.219 168 S C 1.040 175.668 174.600 0.047 0.000 1.033 168 S CA 1.192 59.418 58.200 0.045 0.000 1.014 168 S CB -0.178 63.050 63.200 0.047 0.000 0.915 168 S HN 0.565 nan 8.310 nan 0.000 0.435 169 L N 2.699 123.967 121.223 0.075 0.000 2.485 169 L HA 0.192 4.532 4.340 0.000 0.000 0.279 169 L C 0.849 177.757 176.870 0.063 0.000 1.124 169 L CA 0.261 55.133 54.840 0.055 0.000 0.888 169 L CB 0.327 42.429 42.059 0.071 0.000 1.217 169 L HN 0.242 nan 8.230 nan 0.000 0.464 170 S N 0.165 115.872 115.700 0.012 0.000 2.604 170 S HA 0.282 4.752 4.470 0.000 0.000 0.235 170 S C 0.686 175.257 174.600 -0.047 0.000 1.043 170 S CA -0.341 57.863 58.200 0.006 0.000 0.997 170 S CB 0.184 63.388 63.200 0.005 0.000 0.956 170 S HN 0.467 nan 8.310 nan 0.000 0.535 171 S N 1.080 116.737 115.700 -0.072 0.000 2.541 171 S HA 0.638 5.108 4.470 0.000 0.000 0.283 171 S C 0.960 175.467 174.600 -0.155 0.000 1.196 171 S CA 0.125 58.263 58.200 -0.103 0.000 1.062 171 S CB 1.087 64.242 63.200 -0.076 0.000 1.009 171 S HN 1.156 nan 8.310 nan 0.000 0.502 172 G N 1.203 109.890 108.800 -0.188 0.000 2.141 172 G HA2 -0.204 3.756 3.960 0.000 0.000 0.242 172 G HA3 -0.204 3.756 3.960 0.000 0.000 0.242 172 G C -0.125 174.602 174.900 -0.290 0.000 0.982 172 G CA -0.108 44.863 45.100 -0.215 0.000 0.662 172 G HN 0.680 nan 8.290 nan 0.000 0.527 173 V N 2.456 122.181 119.914 -0.316 0.000 2.394 173 V HA 0.548 4.668 4.120 0.000 0.000 0.282 173 V C 0.004 175.866 176.094 -0.386 0.000 1.031 173 V CA -0.836 61.304 62.300 -0.266 0.000 0.881 173 V CB 1.473 33.239 31.823 -0.095 0.000 0.982 173 V HN 0.339 nan 8.190 nan 0.000 0.451 174 H N 2.507 121.483 119.070 -0.157 0.000 2.539 174 H HA 0.460 5.016 4.556 0.000 0.000 0.332 174 H C -0.558 174.466 175.328 -0.506 0.000 1.031 174 H CA -0.353 55.478 56.048 -0.361 0.000 1.206 174 H CB 2.096 31.590 29.762 -0.446 0.000 1.446 174 H HN 0.532 nan 8.280 nan 0.000 0.496 175 T N 5.298 119.638 114.554 -0.358 0.000 2.833 175 T HA 0.298 4.648 4.350 0.000 0.000 0.297 175 T C 0.065 174.578 174.700 -0.311 0.000 1.015 175 T CA -0.585 61.355 62.100 -0.267 0.000 0.963 175 T CB 0.073 68.904 68.868 -0.062 0.000 0.955 175 T HN 0.199 nan 8.240 nan 0.000 0.449 176 F N 3.345 123.360 119.950 0.108 0.000 2.389 176 F HA 0.415 4.942 4.527 0.000 0.000 0.337 176 F C -1.649 174.197 175.800 0.077 0.000 1.112 176 F CA -2.490 55.561 58.000 0.085 0.000 1.192 176 F CB -0.103 38.941 39.000 0.073 0.000 1.185 176 F HN 0.315 nan 8.300 nan 0.000 0.552 177 P HA 0.072 nan 4.420 nan 0.000 0.266 177 P C -0.823 176.583 177.300 0.177 0.000 1.193 177 P CA -0.183 63.014 63.100 0.161 0.000 0.770 177 P CB 0.392 32.173 31.700 0.136 0.000 0.836 178 A N 2.088 124.999 122.820 0.151 0.000 2.340 178 A HA 0.544 4.864 4.320 0.000 0.000 0.268 178 A C 0.069 177.781 177.584 0.213 0.000 1.100 178 A CA -0.195 51.956 52.037 0.191 0.000 0.803 178 A CB 0.134 19.242 19.000 0.180 0.000 1.043 178 A HN 0.478 nan 8.150 nan 0.000 0.488 179 V N 0.330 120.370 119.914 0.210 0.000 3.040 179 V HA 0.721 4.841 4.120 0.000 0.000 0.312 179 V C -0.579 175.554 176.094 0.064 0.000 1.115 179 V CA -1.032 61.361 62.300 0.154 0.000 0.998 179 V CB 1.584 33.456 31.823 0.082 0.000 1.042 179 V HN 0.752 nan 8.190 nan 0.000 0.433 180 L N 2.299 123.489 121.223 -0.056 0.000 2.265 180 L HA 0.498 4.838 4.340 0.000 0.000 0.288 180 L C 0.153 176.938 176.870 -0.141 0.000 1.058 180 L CA -0.048 54.648 54.840 -0.240 0.000 0.809 180 L CB 1.232 43.117 42.059 -0.290 0.000 1.179 180 L HN 0.776 nan 8.230 nan 0.000 0.429 181 Q N 2.897 122.610 119.800 -0.145 0.000 2.730 181 Q HA 0.311 4.651 4.340 0.000 0.000 0.244 181 Q C 0.018 175.952 176.000 -0.110 0.000 1.176 181 Q CA -0.158 55.589 55.803 -0.093 0.000 1.024 181 Q CB 0.858 29.563 28.738 -0.055 0.000 1.215 181 Q HN 0.916 nan 8.270 nan 0.000 0.542 182 S N 0.501 116.130 115.700 -0.119 0.000 4.158 182 S HA -0.187 4.283 4.470 0.000 0.000 0.614 182 S C 0.487 174.992 174.600 -0.158 0.000 1.866 182 S CA 0.833 58.965 58.200 -0.113 0.000 4.249 182 S CB -0.959 62.188 63.200 -0.089 0.000 0.202 182 S HN 0.619 nan 8.310 nan 0.000 0.455 183 D N 1.784 122.080 120.400 -0.173 0.000 2.388 183 D HA 0.391 5.031 4.640 0.000 0.000 0.208 183 D C 0.185 176.331 176.300 -0.258 0.000 1.035 183 D CA 0.492 54.354 54.000 -0.229 0.000 0.875 183 D CB 0.213 40.882 40.800 -0.219 0.000 0.984 183 D HN 0.347 nan 8.370 nan 0.000 0.508 184 L N 1.134 122.223 121.223 -0.224 0.000 2.322 184 L HA 0.353 4.693 4.340 0.000 0.000 0.281 184 L C -0.526 176.147 176.870 -0.329 0.000 1.014 184 L CA -0.954 53.774 54.840 -0.187 0.000 0.815 184 L CB 1.165 43.177 42.059 -0.079 0.000 1.247 184 L HN -0.135 nan 8.230 nan 0.000 0.421 185 Y N 1.185 121.264 120.300 -0.368 0.000 2.326 185 Y HA 0.363 4.913 4.550 0.000 0.000 0.333 185 Y C 0.816 176.371 175.900 -0.575 0.000 1.240 185 Y CA 0.238 58.015 58.100 -0.539 0.000 1.365 185 Y CB 1.422 39.412 38.460 -0.784 0.000 1.289 185 Y HN 0.452 nan 8.280 nan 0.000 0.548 186 T N 3.780 118.326 114.554 -0.015 0.000 3.041 186 T HA 0.636 4.986 4.350 0.000 0.000 0.321 186 T C -1.754 173.083 174.700 0.228 0.000 1.184 186 T CA -0.716 61.484 62.100 0.167 0.000 1.050 186 T CB 0.345 69.280 68.868 0.112 0.000 1.159 186 T HN 0.580 nan 8.240 nan 0.000 0.469 187 L N 1.724 123.116 121.223 0.282 0.000 2.403 187 L HA 1.058 5.398 4.340 0.000 0.000 0.253 187 L C -0.694 176.305 176.870 0.215 0.000 1.045 187 L CA -0.834 54.149 54.840 0.238 0.000 0.845 187 L CB 1.713 43.911 42.059 0.232 0.000 1.447 187 L HN 0.663 nan 8.230 nan 0.000 0.411 188 S N -0.786 115.079 115.700 0.275 0.000 2.588 188 S HA 0.863 5.333 4.470 0.000 0.000 0.275 188 S C -0.834 173.987 174.600 0.368 0.000 1.130 188 S CA -0.542 57.831 58.200 0.289 0.000 0.855 188 S CB 1.432 64.797 63.200 0.275 0.000 1.116 188 S HN 1.024 nan 8.310 nan 0.000 0.472 189 S N 0.895 116.786 115.700 0.317 0.000 2.594 189 S HA 0.700 5.170 4.470 0.000 0.000 0.296 189 S C -0.559 174.314 174.600 0.455 0.000 1.124 189 S CA -0.454 57.952 58.200 0.344 0.000 1.011 189 S CB 1.312 64.708 63.200 0.327 0.000 1.016 189 S HN 1.095 nan 8.310 nan 0.000 0.485 190 S N 3.614 119.514 115.700 0.334 0.000 2.578 190 S HA 0.830 5.300 4.470 0.000 0.000 0.283 190 S C -0.701 173.863 174.600 -0.059 0.000 1.195 190 S CA -0.460 57.851 58.200 0.185 0.000 1.050 190 S CB 1.411 64.749 63.200 0.230 0.000 1.012 190 S HN 0.902 nan 8.310 nan 0.000 0.511 191 V N 2.795 122.491 119.914 -0.362 0.000 2.971 191 V HA 0.760 4.880 4.120 0.000 0.000 0.309 191 V C -1.136 174.685 176.094 -0.456 0.000 1.130 191 V CA -0.235 61.680 62.300 -0.641 0.000 0.964 191 V CB 2.516 33.421 31.823 -1.530 0.000 1.029 191 V HN 1.133 nan 8.190 nan 0.000 0.427 192 T N 4.794 119.144 114.554 -0.340 0.000 2.886 192 T HA 0.781 5.131 4.350 0.000 0.000 0.292 192 T C -0.845 173.741 174.700 -0.188 0.000 1.012 192 T CA -0.399 61.565 62.100 -0.226 0.000 0.982 192 T CB 1.542 70.335 68.868 -0.125 0.000 1.018 192 T HN 1.322 nan 8.240 nan 0.000 0.451 193 V N 0.060 119.887 119.914 -0.145 0.000 3.216 193 V HA 0.809 4.929 4.120 0.000 0.000 0.302 193 V C -3.299 172.779 176.094 -0.026 0.000 1.286 193 V CA -3.150 59.099 62.300 -0.086 0.000 1.048 193 V CB 1.812 33.583 31.823 -0.087 0.000 1.081 193 V HN 0.539 nan 8.190 nan 0.000 0.442 194 P HA 0.243 nan 4.420 nan 0.000 0.268 194 P C 0.746 178.086 177.300 0.067 0.000 1.205 194 P CA 0.219 63.335 63.100 0.026 0.000 0.771 194 P CB 0.798 32.511 31.700 0.023 0.000 0.858 195 S N 0.002 115.745 115.700 0.072 0.000 2.653 195 S HA -0.085 4.385 4.470 0.000 0.000 0.233 195 S C 1.317 175.971 174.600 0.089 0.000 0.970 195 S CA 0.786 59.053 58.200 0.112 0.000 0.947 195 S CB -1.033 62.223 63.200 0.093 0.000 0.771 195 S HN 0.538 nan 8.310 nan 0.000 0.538 196 S N 1.468 117.208 115.700 0.065 0.000 2.470 196 S HA -0.048 4.422 4.470 0.000 0.000 0.222 196 S C 1.870 176.502 174.600 0.053 0.000 1.024 196 S CA 0.586 58.812 58.200 0.043 0.000 0.931 196 S CB -0.911 62.306 63.200 0.028 0.000 0.791 196 S HN 0.684 nan 8.310 nan 0.000 0.513 197 T N -3.185 111.419 114.554 0.083 0.000 3.067 197 T HA 0.153 4.503 4.350 0.000 0.000 0.257 197 T C -0.049 174.759 174.700 0.181 0.000 1.105 197 T CA -0.209 61.950 62.100 0.099 0.000 1.104 197 T CB -0.325 68.593 68.868 0.083 0.000 0.925 197 T HN 0.583 nan 8.240 nan 0.000 0.498 198 W N 1.253 122.547 121.300 -0.011 0.000 3.022 198 W HA 0.531 5.191 4.660 -0.000 0.000 0.335 198 W C -2.690 173.828 176.519 -0.002 0.000 1.133 198 W CA -2.237 55.105 57.345 -0.005 0.000 1.219 198 W CB 2.053 31.505 29.460 -0.014 0.000 1.409 198 W HN -0.209 nan 8.180 nan 0.000 0.507 199 P HA -0.079 nan 4.420 nan 0.000 0.240 199 P C 1.581 178.555 177.300 -0.544 0.000 1.190 199 P CA 1.567 63.828 63.100 -1.398 0.000 0.781 199 P CB 0.247 31.148 31.700 -1.331 0.000 0.931 200 S N -0.454 115.080 115.700 -0.276 0.000 2.399 200 S HA -0.237 4.233 4.470 0.000 0.000 0.235 200 S C 0.782 175.332 174.600 -0.084 0.000 1.063 200 S CA 1.320 59.437 58.200 -0.139 0.000 1.070 200 S CB -1.065 62.092 63.200 -0.071 0.000 0.904 200 S HN 0.290 nan 8.310 nan 0.000 0.456 201 E N 1.603 121.782 120.200 -0.034 0.000 2.187 201 E HA 0.390 4.740 4.350 0.000 0.000 0.268 201 E C -0.463 176.210 176.600 0.121 0.000 0.896 201 E CA -0.459 55.965 56.400 0.040 0.000 0.766 201 E CB 1.729 31.471 29.700 0.070 0.000 1.142 201 E HN 0.440 nan 8.360 nan 0.000 0.408 202 T N -0.468 114.159 114.554 0.121 0.000 2.901 202 T HA 0.283 4.633 4.350 0.000 0.000 0.301 202 T C 0.086 174.953 174.700 0.279 0.000 1.012 202 T CA -0.647 61.579 62.100 0.211 0.000 1.135 202 T CB 0.577 69.527 68.868 0.136 0.000 0.936 202 T HN 0.077 nan 8.240 nan 0.000 0.539 203 V N 3.769 123.920 119.914 0.396 0.000 2.547 203 V HA 0.646 4.766 4.120 0.000 0.000 0.299 203 V C 0.404 176.687 176.094 0.315 0.000 1.040 203 V CA -0.602 61.877 62.300 0.297 0.000 0.913 203 V CB 2.077 33.988 31.823 0.147 0.000 0.992 203 V HN 1.183 nan 8.190 nan 0.000 0.449 204 T N 2.708 117.451 114.554 0.314 0.000 2.912 204 T HA 0.318 4.668 4.350 0.000 0.000 0.299 204 T C -0.987 173.753 174.700 0.068 0.000 1.052 204 T CA -0.345 61.873 62.100 0.196 0.000 0.996 204 T CB 1.542 70.473 68.868 0.105 0.000 1.070 204 T HN 0.859 nan 8.240 nan 0.000 0.465 205 c N 3.842 122.330 118.600 -0.187 0.000 2.295 205 c HA 0.688 5.258 4.570 0.000 0.000 0.331 205 c C -0.528 173.332 174.090 -0.383 0.000 1.280 205 c CA -0.684 55.252 56.329 -0.655 0.000 1.746 205 c CB -1.322 40.752 42.510 -0.727 0.000 2.328 205 c HN 0.943 nan 8.230 nan 0.000 0.521 206 N N 4.499 122.964 118.700 -0.391 0.000 2.626 206 N HA 0.431 5.171 4.740 0.000 0.000 0.249 206 N C -1.012 174.358 175.510 -0.234 0.000 1.021 206 N CA -0.481 52.429 53.050 -0.234 0.000 0.886 206 N CB 1.614 40.009 38.487 -0.154 0.000 1.149 206 N HN 0.480 nan 8.380 nan 0.000 0.517 207 V N 0.962 120.745 119.914 -0.218 0.000 2.546 207 V HA 0.766 4.886 4.120 0.000 0.000 0.284 207 V C 0.265 176.269 176.094 -0.149 0.000 1.050 207 V CA -0.632 61.545 62.300 -0.206 0.000 0.981 207 V CB 1.076 32.762 31.823 -0.228 0.000 0.990 207 V HN 0.701 nan 8.190 nan 0.000 0.474 208 A N 3.256 125.997 122.820 -0.132 0.000 2.359 208 A HA 0.603 4.923 4.320 0.000 0.000 0.303 208 A C -0.692 176.870 177.584 -0.037 0.000 1.066 208 A CA -0.509 51.481 52.037 -0.078 0.000 0.730 208 A CB 0.800 19.758 19.000 -0.070 0.000 1.211 208 A HN 0.996 nan 8.150 nan 0.000 0.439 209 H N 4.599 123.584 119.070 -0.142 0.000 2.645 209 H HA 0.278 4.834 4.556 0.000 0.000 0.257 209 H C -2.131 173.145 175.328 -0.087 0.000 1.269 209 H CA -2.187 53.775 56.048 -0.144 0.000 1.409 209 H CB 1.343 31.008 29.762 -0.162 0.000 1.434 209 H HN 0.389 nan 8.280 nan 0.000 0.505 210 P HA -0.223 nan 4.420 nan 0.000 0.216 210 P C 1.388 178.550 177.300 -0.230 0.000 1.157 210 P CA 2.047 65.067 63.100 -0.134 0.000 0.880 210 P CB 0.242 31.891 31.700 -0.085 0.000 0.791 211 A N -0.116 122.474 122.820 -0.383 0.000 1.877 211 A HA -0.186 4.134 4.320 0.000 0.000 0.216 211 A C 2.242 179.624 177.584 -0.337 0.000 1.186 211 A CA 2.504 54.333 52.037 -0.345 0.000 0.620 211 A CB -1.558 17.235 19.000 -0.346 0.000 0.822 211 A HN 0.354 nan 8.150 nan 0.000 0.443 212 S N -1.157 114.213 115.700 -0.551 0.000 2.634 212 S HA 0.224 4.694 4.470 0.000 0.000 0.221 212 S C 0.474 174.995 174.600 -0.132 0.000 0.952 212 S CA 0.780 58.836 58.200 -0.241 0.000 0.930 212 S CB -0.647 62.497 63.200 -0.092 0.000 0.780 212 S HN 0.912 nan 8.310 nan 0.000 0.498 213 S N 1.051 116.660 115.700 -0.151 0.000 3.631 213 S HA -0.132 4.338 4.470 0.000 0.000 0.366 213 S C 0.246 174.817 174.600 -0.048 0.000 0.993 213 S CA 0.934 59.085 58.200 -0.081 0.000 1.167 213 S CB -2.677 60.489 63.200 -0.057 0.000 0.909 213 S HN 1.212 nan 8.310 nan 0.000 0.478 214 T N -1.525 113.006 114.554 -0.038 0.000 2.907 214 T HA 0.733 5.083 4.350 0.000 0.000 0.292 214 T C -0.999 173.690 174.700 -0.019 0.000 1.043 214 T CA -0.930 61.163 62.100 -0.012 0.000 1.003 214 T CB 2.036 70.915 68.868 0.017 0.000 1.084 214 T HN 0.257 nan 8.240 nan 0.000 0.483 215 K N 1.731 122.113 120.400 -0.030 0.000 2.427 215 K HA 0.722 5.042 4.320 0.000 0.000 0.252 215 K C -1.630 174.939 176.600 -0.052 0.000 0.931 215 K CA -0.952 55.308 56.287 -0.045 0.000 0.793 215 K CB 2.761 35.236 32.500 -0.042 0.000 1.211 215 K HN 0.500 nan 8.250 nan 0.000 0.426 216 V N 2.310 122.180 119.914 -0.074 0.000 2.733 216 V HA 0.288 4.408 4.120 0.000 0.000 0.306 216 V C -1.273 174.765 176.094 -0.093 0.000 1.084 216 V CA -0.975 61.277 62.300 -0.080 0.000 0.905 216 V CB 2.196 33.960 31.823 -0.099 0.000 1.010 216 V HN 0.732 nan 8.190 nan 0.000 0.424 217 D N 3.985 124.343 120.400 -0.070 0.000 2.256 217 D HA 0.554 5.194 4.640 0.000 0.000 0.246 217 D C -0.594 175.674 176.300 -0.053 0.000 1.042 217 D CA -0.571 53.389 54.000 -0.067 0.000 0.841 217 D CB 2.212 42.990 40.800 -0.037 0.000 1.223 217 D HN 0.227 nan 8.370 nan 0.000 0.470 218 K N 1.698 122.063 120.400 -0.059 0.000 2.545 218 K HA 0.251 4.571 4.320 0.000 0.000 0.252 218 K C -0.265 176.360 176.600 0.041 0.000 0.948 218 K CA -0.616 55.664 56.287 -0.012 0.000 0.827 218 K CB 2.695 35.181 32.500 -0.024 0.000 1.128 218 K HN 0.264 nan 8.250 nan 0.000 0.429 219 K N 3.741 124.189 120.400 0.080 0.000 2.249 219 K HA 0.242 4.562 4.320 0.000 0.000 0.280 219 K C 0.125 176.837 176.600 0.187 0.000 1.033 219 K CA -0.512 55.859 56.287 0.139 0.000 0.946 219 K CB 0.599 33.174 32.500 0.124 0.000 1.005 219 K HN 0.426 nan 8.250 nan 0.000 0.469 220 I N 6.744 127.476 120.570 0.269 0.000 2.204 220 I HA 0.029 4.199 4.170 0.000 0.000 0.291 220 I C 0.355 176.742 176.117 0.450 0.000 1.153 220 I CA -0.379 61.105 61.300 0.306 0.000 1.546 220 I CB -0.904 37.236 38.000 0.233 0.000 1.490 220 I HN 0.275 nan 8.210 nan 0.000 0.697 221 V N 3.742 123.836 119.914 0.300 0.000 2.811 221 V HA 0.381 4.501 4.120 0.000 0.000 0.302 221 V C -2.042 174.216 176.094 0.273 0.000 1.063 221 V CA -1.491 60.955 62.300 0.242 0.000 1.088 221 V CB -0.255 31.643 31.823 0.125 0.000 0.982 221 V HN 0.348 nan 8.190 nan 0.000 0.485 222 P HA 0.420 nan 4.420 nan 0.000 0.272 222 P C -0.102 177.279 177.300 0.135 0.000 1.240 222 P CA -0.182 63.033 63.100 0.193 0.000 0.791 222 P CB 0.307 31.997 31.700 -0.018 0.000 0.978 223 R N 0.000 120.582 120.500 0.137 0.000 2.786 223 R HA 0.000 4.340 4.340 0.000 0.000 0.208 223 R CA 0.000 56.156 56.100 0.094 0.000 0.921 223 R CB 0.000 30.337 30.300 0.062 0.000 0.687 223 R HN 0.000 nan 8.270 nan 0.000 0.535