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 2cnz_1_A DATA FIRST_RESID 22 DATA SEQUENCE DLTVSLIPVS GLKAGKNAPS AKIAKLVVNS TTLKEFGVRG ISNNVVDSTG DATA SEQUENCE TAWRVAGKNT GKEIGVGLSS DSLRRSDSTE KWNGVNWMTF NSNDTLDIVL DATA SEQUENCE TGPAQNVTAD TYPITLDVVG YQP 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 22 D HA 0.000 nan 4.640 nan 0.000 0.175 22 D C 0.000 176.289 176.300 -0.019 0.000 2.045 22 D CA 0.000 53.989 54.000 -0.018 0.000 0.868 22 D CB 0.000 40.791 40.800 -0.016 0.000 0.688 23 L N -0.183 121.024 121.223 -0.026 0.000 2.346 23 L HA 0.594 4.934 4.340 -0.000 0.000 0.274 23 L C -0.295 176.545 176.870 -0.050 0.000 1.007 23 L CA -0.578 54.236 54.840 -0.043 0.000 0.818 23 L CB 2.191 44.212 42.059 -0.063 0.000 1.284 23 L HN 0.357 nan 8.230 nan 0.000 0.424 24 T N 2.283 116.801 114.554 -0.060 0.000 2.772 24 T HA 0.509 4.859 4.350 -0.000 0.000 0.288 24 T C -0.343 174.307 174.700 -0.083 0.000 0.994 24 T CA -0.380 61.687 62.100 -0.055 0.000 0.951 24 T CB 1.400 70.246 68.868 -0.037 0.000 0.933 24 T HN 0.174 nan 8.240 nan 0.000 0.447 25 V N 3.257 123.124 119.914 -0.079 0.000 2.495 25 V HA 0.621 4.741 4.120 -0.000 0.000 0.298 25 V C -0.117 175.940 176.094 -0.063 0.000 1.031 25 V CA -0.762 61.477 62.300 -0.101 0.000 0.871 25 V CB 1.947 33.706 31.823 -0.107 0.000 0.988 25 V HN 0.916 nan 8.190 nan 0.000 0.432 26 S N 4.964 120.627 115.700 -0.062 0.000 2.500 26 S HA 0.731 5.200 4.470 -0.000 0.000 0.301 26 S C -0.945 173.639 174.600 -0.026 0.000 1.092 26 S CA -0.483 57.697 58.200 -0.034 0.000 1.030 26 S CB 1.826 65.010 63.200 -0.026 0.000 1.031 26 S HN 0.573 nan 8.310 nan 0.000 0.483 27 L N 4.053 125.273 121.223 -0.006 0.000 2.345 27 L HA 0.621 4.961 4.340 -0.000 0.000 0.274 27 L C -1.506 175.374 176.870 0.016 0.000 0.999 27 L CA -0.372 54.474 54.840 0.010 0.000 0.849 27 L CB 0.396 42.472 42.059 0.028 0.000 1.220 27 L HN 0.659 nan 8.230 nan 0.000 0.422 28 I N 7.314 127.892 120.570 0.014 0.000 2.359 28 I HA 0.389 4.559 4.170 -0.000 0.000 0.284 28 I C -2.079 174.047 176.117 0.017 0.000 1.018 28 I CA -1.802 59.506 61.300 0.013 0.000 1.173 28 I CB 1.369 39.373 38.000 0.006 0.000 1.326 28 I HN 0.460 nan 8.210 nan 0.000 0.462 29 P HA 0.076 nan 4.420 nan 0.000 0.271 29 P C -0.277 177.032 177.300 0.015 0.000 1.216 29 P CA -0.207 62.907 63.100 0.023 0.000 0.776 29 P CB 0.668 32.386 31.700 0.030 0.000 0.881 30 V N 2.609 122.529 119.914 0.011 0.000 2.614 30 V HA 0.108 4.227 4.120 -0.000 0.000 0.291 30 V C 0.945 177.044 176.094 0.009 0.000 1.049 30 V CA 0.170 62.473 62.300 0.005 0.000 1.038 30 V CB 1.060 32.882 31.823 -0.003 0.000 0.980 30 V HN 0.602 nan 8.190 nan 0.000 0.481 31 S N 3.376 119.080 115.700 0.007 0.000 2.584 31 S HA 0.515 4.985 4.470 -0.000 0.000 0.273 31 S C 1.063 175.667 174.600 0.006 0.000 1.311 31 S CA 0.383 58.588 58.200 0.008 0.000 1.034 31 S CB 0.727 63.931 63.200 0.007 0.000 0.939 31 S HN 1.929 nan 8.310 nan 0.000 0.513 32 G N 2.846 111.651 108.800 0.008 0.000 2.136 32 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.242 32 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.242 32 G C -0.039 174.865 174.900 0.006 0.000 0.989 32 G CA 0.216 45.320 45.100 0.007 0.000 0.682 32 G HN 0.743 nan 8.290 nan 0.000 0.522 33 L N 0.337 121.566 121.223 0.009 0.000 2.453 33 L HA 0.388 4.728 4.340 -0.000 0.000 0.272 33 L C 0.578 177.456 176.870 0.014 0.000 1.182 33 L CA 0.046 54.890 54.840 0.007 0.000 0.858 33 L CB 0.605 42.670 42.059 0.010 0.000 1.120 33 L HN -0.053 nan 8.230 nan 0.000 0.474 34 K N 2.569 122.973 120.400 0.008 0.000 2.270 34 K HA 0.590 4.910 4.320 -0.000 0.000 0.255 34 K C -0.334 176.274 176.600 0.013 0.000 0.936 34 K CA -0.613 55.681 56.287 0.012 0.000 0.809 34 K CB 2.167 34.670 32.500 0.005 0.000 1.131 34 K HN 0.644 nan 8.250 nan 0.000 0.427 35 A N 1.268 124.103 122.820 0.024 0.000 2.429 35 A HA 0.545 4.865 4.320 -0.000 0.000 0.242 35 A C 0.798 178.390 177.584 0.013 0.000 1.088 35 A CA 1.204 53.259 52.037 0.029 0.000 0.784 35 A CB -0.333 18.690 19.000 0.039 0.000 1.038 35 A HN 0.889 nan 8.150 nan 0.000 0.501 36 G N -0.168 108.638 108.800 0.010 0.000 2.500 36 G HA2 -0.078 3.882 3.960 -0.000 0.000 0.209 36 G HA3 -0.078 3.882 3.960 -0.000 0.000 0.209 36 G C -0.112 174.783 174.900 -0.010 0.000 1.283 36 G CA 0.011 45.112 45.100 0.002 0.000 0.960 36 G HN 1.032 nan 8.290 nan 0.000 0.528 37 K N 0.897 121.290 120.400 -0.011 0.000 2.412 37 K HA 0.181 4.501 4.320 -0.000 0.000 0.284 37 K C 0.261 176.848 176.600 -0.022 0.000 1.046 37 K CA -0.043 56.234 56.287 -0.018 0.000 0.999 37 K CB -0.172 32.319 32.500 -0.015 0.000 0.941 37 K HN 0.485 nan 8.250 nan 0.000 0.474 38 N N 1.692 120.373 118.700 -0.032 0.000 2.472 38 N HA 0.229 4.969 4.740 -0.000 0.000 0.289 38 N C -0.750 174.739 175.510 -0.035 0.000 1.156 38 N CA -0.555 52.474 53.050 -0.036 0.000 0.940 38 N CB 1.610 40.066 38.487 -0.051 0.000 1.200 38 N HN 0.623 nan 8.380 nan 0.000 0.511 39 A N 1.775 124.576 122.820 -0.032 0.000 2.520 39 A HA 0.228 4.548 4.320 -0.000 0.000 0.235 39 A C -2.157 175.405 177.584 -0.037 0.000 1.065 39 A CA -0.602 51.417 52.037 -0.030 0.000 0.764 39 A CB -0.491 18.494 19.000 -0.025 0.000 1.002 39 A HN 0.384 nan 8.150 nan 0.000 0.502 40 P HA 0.123 nan 4.420 nan 0.000 0.268 40 P C 0.406 177.681 177.300 -0.041 0.000 1.205 40 P CA 0.810 63.887 63.100 -0.039 0.000 0.771 40 P CB 0.948 32.630 31.700 -0.031 0.000 0.858 41 S N 0.712 116.381 115.700 -0.052 0.000 3.635 41 S HA -0.212 4.258 4.470 -0.000 0.000 0.328 41 S C 0.422 174.991 174.600 -0.052 0.000 1.135 41 S CA 0.283 58.451 58.200 -0.053 0.000 0.942 41 S CB -1.694 61.483 63.200 -0.038 0.000 0.930 41 S HN 0.816 nan 8.310 nan 0.000 0.512 42 A N 1.217 124.003 122.820 -0.057 0.000 2.546 42 A HA 0.344 4.664 4.320 -0.000 0.000 0.243 42 A C 0.485 178.035 177.584 -0.057 0.000 1.063 42 A CA 0.451 52.457 52.037 -0.052 0.000 0.757 42 A CB 0.174 19.141 19.000 -0.055 0.000 0.991 42 A HN 0.624 nan 8.150 nan 0.000 0.503 43 K N 1.694 122.069 120.400 -0.043 0.000 2.368 43 K HA 0.291 4.611 4.320 -0.000 0.000 0.282 43 K C 0.814 177.389 176.600 -0.041 0.000 1.035 43 K CA 0.274 56.537 56.287 -0.040 0.000 0.973 43 K CB 0.559 33.044 32.500 -0.025 0.000 0.957 43 K HN 0.740 nan 8.250 nan 0.000 0.474 44 I N -1.471 119.071 120.570 -0.046 0.000 4.456 44 I HA 0.380 4.550 4.170 -0.000 0.000 0.329 44 I C 0.118 176.226 176.117 -0.015 0.000 1.313 44 I CA -0.327 60.950 61.300 -0.039 0.000 1.205 44 I CB 1.019 38.978 38.000 -0.068 0.000 1.179 44 I HN 0.383 nan 8.210 nan 0.000 0.419 45 A N 1.234 124.047 122.820 -0.012 0.000 2.612 45 A HA 0.739 5.059 4.320 -0.000 0.000 0.293 45 A C -1.561 176.026 177.584 0.006 0.000 1.075 45 A CA -0.631 51.410 52.037 0.007 0.000 0.680 45 A CB 1.662 20.678 19.000 0.028 0.000 1.279 45 A HN 0.131 nan 8.150 nan 0.000 0.411 46 K N 0.691 121.096 120.400 0.009 0.000 2.274 46 K HA 0.652 4.972 4.320 -0.000 0.000 0.262 46 K C -1.501 175.102 176.600 0.005 0.000 0.961 46 K CA -0.431 55.859 56.287 0.005 0.000 0.833 46 K CB 1.281 33.782 32.500 0.003 0.000 1.102 46 K HN 0.719 nan 8.250 nan 0.000 0.436 47 L N 5.509 126.733 121.223 0.002 0.000 2.264 47 L HA 0.521 4.861 4.340 -0.000 0.000 0.289 47 L C -1.446 175.403 176.870 -0.036 0.000 1.044 47 L CA -0.377 54.454 54.840 -0.015 0.000 0.807 47 L CB 1.401 43.458 42.059 -0.004 0.000 1.192 47 L HN 0.455 nan 8.230 nan 0.000 0.425 48 V N 6.031 125.908 119.914 -0.061 0.000 2.409 48 V HA 0.542 4.662 4.120 -0.000 0.000 0.291 48 V C -0.541 175.468 176.094 -0.142 0.000 1.020 48 V CA -0.643 61.616 62.300 -0.067 0.000 0.848 48 V CB 1.718 33.517 31.823 -0.039 0.000 0.990 48 V HN 0.512 nan 8.190 nan 0.000 0.430 49 V N 4.946 124.745 119.914 -0.192 0.000 2.443 49 V HA 0.500 4.620 4.120 -0.000 0.000 0.293 49 V C -0.362 175.652 176.094 -0.133 0.000 1.021 49 V CA -0.670 61.447 62.300 -0.305 0.000 0.848 49 V CB 1.739 33.046 31.823 -0.860 0.000 0.998 49 V HN 0.967 nan 8.190 nan 0.000 0.424 50 N N 2.138 120.784 118.700 -0.091 0.000 2.292 50 N HA 0.803 5.543 4.740 -0.000 0.000 0.303 50 N C -1.038 174.459 175.510 -0.022 0.000 1.140 50 N CA -0.501 52.532 53.050 -0.029 0.000 0.788 50 N CB 2.136 40.611 38.487 -0.020 0.000 1.361 50 N HN 0.643 nan 8.380 nan 0.000 0.489 51 S N -0.999 114.704 115.700 0.006 0.000 2.535 51 S HA 0.277 4.747 4.470 -0.000 0.000 0.272 51 S C 0.125 174.732 174.600 0.011 0.000 1.149 51 S CA -0.646 57.558 58.200 0.007 0.000 0.888 51 S CB 0.902 64.114 63.200 0.020 0.000 1.110 51 S HN 0.660 nan 8.310 nan 0.000 0.463 52 T N -0.013 114.543 114.554 0.003 0.000 3.065 52 T HA 0.096 4.446 4.350 -0.000 0.000 0.252 52 T C 1.383 176.083 174.700 0.000 0.000 1.099 52 T CA 1.193 63.295 62.100 0.003 0.000 1.063 52 T CB -0.352 68.515 68.868 -0.001 0.000 0.948 52 T HN 0.719 nan 8.240 nan 0.000 0.506 53 T N -0.535 114.018 114.554 -0.002 0.000 2.987 53 T HA 0.442 4.792 4.350 -0.000 0.000 0.248 53 T C 0.436 175.129 174.700 -0.011 0.000 0.997 53 T CA -0.434 61.660 62.100 -0.010 0.000 1.013 53 T CB -0.231 68.628 68.868 -0.016 0.000 1.077 53 T HN 0.281 nan 8.240 nan 0.000 0.483 54 L N 1.791 123.015 121.223 0.001 0.000 2.309 54 L HA 0.543 4.883 4.340 -0.000 0.000 0.282 54 L C 1.135 178.028 176.870 0.038 0.000 1.036 54 L CA -1.040 53.804 54.840 0.006 0.000 0.806 54 L CB 1.589 43.657 42.059 0.015 0.000 1.220 54 L HN -0.118 nan 8.230 nan 0.000 0.429 55 K N 1.398 121.815 120.400 0.028 0.000 2.314 55 K HA 0.193 4.513 4.320 -0.000 0.000 0.198 55 K C 0.012 176.673 176.600 0.101 0.000 1.045 55 K CA 0.673 56.990 56.287 0.050 0.000 0.988 55 K CB 0.520 33.029 32.500 0.015 0.000 0.783 55 K HN 0.639 nan 8.250 nan 0.000 0.484 56 E N -0.582 119.695 120.200 0.128 0.000 2.446 56 E HA 0.429 4.778 4.350 -0.000 0.000 0.276 56 E C -1.198 175.563 176.600 0.269 0.000 0.969 56 E CA -0.912 55.590 56.400 0.170 0.000 0.800 56 E CB 2.077 31.869 29.700 0.153 0.000 1.341 56 E HN -0.067 nan 8.360 nan 0.000 0.460 57 F N -1.717 118.321 119.950 0.147 0.000 2.631 57 F HA 0.798 5.325 4.527 -0.000 0.000 0.308 57 F C -0.374 175.528 175.800 0.169 0.000 1.097 57 F CA -0.905 57.166 58.000 0.119 0.000 0.952 57 F CB 1.197 40.258 39.000 0.102 0.000 1.307 57 F HN 0.435 nan 8.300 nan 0.000 0.450 58 G N 0.741 109.682 108.800 0.235 0.000 2.410 58 G HA2 0.619 4.579 3.960 -0.000 0.000 0.330 58 G HA3 0.619 4.579 3.960 -0.000 0.000 0.330 58 G C -1.946 173.360 174.900 0.678 0.000 1.142 58 G CA -1.135 44.160 45.100 0.326 0.000 0.902 58 G HN 1.093 nan 8.290 nan 0.000 0.491 59 V N 1.308 121.657 119.914 0.725 0.000 2.888 59 V HA 0.830 4.950 4.120 -0.000 0.000 0.309 59 V C -0.897 175.400 176.094 0.339 0.000 1.114 59 V CA -1.001 61.660 62.300 0.603 0.000 0.940 59 V CB 2.067 34.192 31.823 0.504 0.000 1.021 59 V HN 0.864 nan 8.190 nan 0.000 0.426 60 R N 3.442 124.012 120.500 0.116 0.000 2.673 60 R HA 0.645 4.985 4.340 -0.000 0.000 0.281 60 R C -0.072 175.985 176.300 -0.405 0.000 0.991 60 R CA -0.357 55.595 56.100 -0.247 0.000 0.896 60 R CB 2.250 32.180 30.300 -0.617 0.000 1.201 60 R HN 0.953 nan 8.270 nan 0.000 0.457 61 G N 2.651 110.968 108.800 -0.805 0.000 2.467 61 G HA2 0.389 4.349 3.960 -0.000 0.000 0.257 61 G HA3 0.389 4.349 3.960 -0.000 0.000 0.257 61 G C -0.326 173.931 174.900 -1.071 0.000 1.227 61 G CA -0.281 43.778 45.100 -1.735 0.000 0.835 61 G HN 0.281 nan 8.290 nan 0.000 0.556 62 I N 1.639 121.687 120.570 -0.870 0.000 2.439 62 I HA 0.488 4.658 4.170 -0.000 0.000 0.285 62 I C 0.256 176.183 176.117 -0.317 0.000 1.021 62 I CA -0.523 60.518 61.300 -0.432 0.000 1.091 62 I CB 0.727 38.592 38.000 -0.224 0.000 1.242 62 I HN 0.703 nan 8.210 nan 0.000 0.439 63 S N 4.869 120.460 115.700 -0.183 0.000 2.800 63 S HA 0.431 4.901 4.470 -0.000 0.000 0.293 63 S C -0.062 174.546 174.600 0.014 0.000 1.209 63 S CA -0.699 57.497 58.200 -0.006 0.000 0.884 63 S CB 1.656 64.968 63.200 0.187 0.000 1.244 63 S HN 0.444 nan 8.310 nan 0.000 0.540 64 N N 1.184 119.918 118.700 0.057 0.000 2.398 64 N HA 0.204 4.943 4.740 -0.000 0.000 0.188 64 N C -0.417 175.122 175.510 0.049 0.000 1.122 64 N CA 0.253 53.327 53.050 0.041 0.000 0.866 64 N CB -0.425 38.088 38.487 0.044 0.000 0.970 64 N HN 0.711 nan 8.380 nan 0.000 0.462 65 N N 0.195 118.942 118.700 0.078 0.000 2.827 65 N HA 0.085 4.825 4.740 -0.000 0.000 0.240 65 N C -1.714 173.872 175.510 0.126 0.000 1.352 65 N CA -0.098 53.000 53.050 0.080 0.000 0.760 65 N CB 0.861 39.393 38.487 0.076 0.000 1.426 65 N HN -0.312 nan 8.380 nan 0.000 0.561 66 V N 2.658 122.623 119.914 0.085 0.000 2.498 66 V HA 0.131 4.251 4.120 -0.000 0.000 0.279 66 V C 1.380 177.525 176.094 0.085 0.000 1.048 66 V CA -0.281 62.085 62.300 0.110 0.000 0.967 66 V CB 1.355 33.177 31.823 -0.002 0.000 0.988 66 V HN 0.542 nan 8.190 nan 0.000 0.473 67 V N 0.084 120.066 119.914 0.115 0.000 3.528 67 V HA 0.367 4.487 4.120 -0.000 0.000 0.294 67 V C 0.124 176.247 176.094 0.047 0.000 1.404 67 V CA 0.292 62.632 62.300 0.067 0.000 1.065 67 V CB 0.048 31.906 31.823 0.059 0.000 0.904 67 V HN 0.882 nan 8.190 nan 0.000 0.435 68 D N -0.792 119.639 120.400 0.052 0.000 2.559 68 D HA 0.339 4.978 4.640 -0.000 0.000 0.250 68 D C 0.948 177.249 176.300 0.002 0.000 1.135 68 D CA 0.166 54.183 54.000 0.028 0.000 0.955 68 D CB 1.298 42.121 40.800 0.038 0.000 1.442 68 D HN 0.045 nan 8.370 nan 0.000 0.471 69 S N -1.452 114.243 115.700 -0.008 0.000 2.555 69 S HA -0.064 4.406 4.470 -0.000 0.000 0.230 69 S C 1.198 175.766 174.600 -0.054 0.000 0.978 69 S CA 1.109 59.292 58.200 -0.029 0.000 0.934 69 S CB -0.967 62.222 63.200 -0.018 0.000 0.766 69 S HN 0.684 nan 8.310 nan 0.000 0.533 70 T N -3.464 111.063 114.554 -0.044 0.000 3.044 70 T HA 0.533 4.883 4.350 -0.000 0.000 0.260 70 T C 1.391 176.024 174.700 -0.111 0.000 1.019 70 T CA 0.248 62.304 62.100 -0.073 0.000 0.921 70 T CB -0.001 68.859 68.868 -0.013 0.000 1.053 70 T HN 0.992 nan 8.240 nan 0.000 0.533 71 G N 2.230 110.982 108.800 -0.080 0.000 2.225 71 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.267 71 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.267 71 G C 0.699 175.626 174.900 0.046 0.000 1.024 71 G CA 0.758 45.803 45.100 -0.091 0.000 0.784 71 G HN 0.943 nan 8.290 nan 0.000 0.507 72 T N -3.622 111.031 114.554 0.165 0.000 3.069 72 T HA 0.692 5.042 4.350 -0.000 0.000 0.252 72 T C 0.739 175.674 174.700 0.392 0.000 1.053 72 T CA 1.120 63.407 62.100 0.311 0.000 0.964 72 T CB 0.948 69.947 68.868 0.218 0.000 1.005 72 T HN 1.717 nan 8.240 nan 0.000 0.532 73 A N 1.002 124.054 122.820 0.386 0.000 2.486 73 A HA 0.763 5.083 4.320 -0.000 0.000 0.300 73 A C -1.410 176.414 177.584 0.399 0.000 1.048 73 A CA -1.361 50.814 52.037 0.230 0.000 0.696 73 A CB 1.392 20.427 19.000 0.058 0.000 1.278 73 A HN 0.683 nan 8.150 nan 0.000 0.405 74 W N 0.726 122.015 121.300 -0.018 0.000 2.923 74 W HA 0.790 5.451 4.660 0.000 0.000 0.373 74 W C -1.203 175.308 176.519 -0.014 0.000 1.205 74 W CA -0.917 56.418 57.345 -0.017 0.000 1.180 74 W CB 0.842 30.293 29.460 -0.016 0.000 1.477 74 W HN 0.661 nan 8.180 nan 0.000 0.581 75 R N 1.432 122.040 120.500 0.180 0.000 2.637 75 R HA 0.736 5.076 4.340 -0.000 0.000 0.291 75 R C -0.820 175.572 176.300 0.153 0.000 0.963 75 R CA -1.117 55.014 56.100 0.052 0.000 0.901 75 R CB 2.343 32.673 30.300 0.050 0.000 1.160 75 R HN 0.584 nan 8.270 nan 0.000 0.457 76 V N -1.375 118.590 119.914 0.086 0.000 2.876 76 V HA 0.928 5.048 4.120 -0.000 0.000 0.312 76 V C -0.630 175.587 176.094 0.205 0.000 1.085 76 V CA -1.020 61.384 62.300 0.173 0.000 0.945 76 V CB 1.897 33.838 31.823 0.197 0.000 1.017 76 V HN 0.872 nan 8.190 nan 0.000 0.428 77 A N 2.329 125.275 122.820 0.209 0.000 2.324 77 A HA 0.900 5.220 4.320 -0.000 0.000 0.330 77 A C 0.487 178.146 177.584 0.126 0.000 1.165 77 A CA -0.155 51.994 52.037 0.187 0.000 0.813 77 A CB 1.031 20.088 19.000 0.095 0.000 1.197 77 A HN 2.003 nan 8.150 nan 0.000 0.484 78 G N 0.693 109.478 108.800 -0.024 0.000 2.398 78 G HA2 0.331 4.290 3.960 -0.000 0.000 0.246 78 G HA3 0.331 4.290 3.960 -0.000 0.000 0.246 78 G C 0.552 175.295 174.900 -0.262 0.000 1.289 78 G CA -0.361 44.412 45.100 -0.545 0.000 0.869 78 G HN 0.849 nan 8.290 nan 0.000 0.543 79 K N 1.381 121.623 120.400 -0.263 0.000 2.057 79 K HA -0.097 4.223 4.320 -0.000 0.000 0.207 79 K C 1.772 178.306 176.600 -0.109 0.000 1.049 79 K CA 1.375 57.581 56.287 -0.134 0.000 0.931 79 K CB 0.079 32.513 32.500 -0.110 0.000 0.714 79 K HN 0.430 nan 8.250 nan 0.000 0.440 80 N N -0.369 118.250 118.700 -0.135 0.000 2.405 80 N HA -0.050 4.690 4.740 -0.000 0.000 0.175 80 N C 1.571 177.038 175.510 -0.071 0.000 1.051 80 N CA 1.352 54.350 53.050 -0.088 0.000 0.899 80 N CB 0.622 39.059 38.487 -0.082 0.000 1.000 80 N HN 0.329 nan 8.380 nan 0.000 0.451 81 T N -4.242 110.259 114.554 -0.088 0.000 2.955 81 T HA 0.301 4.651 4.350 -0.000 0.000 0.251 81 T C 1.442 176.128 174.700 -0.025 0.000 1.002 81 T CA 0.784 62.856 62.100 -0.047 0.000 0.970 81 T CB 0.612 69.460 68.868 -0.033 0.000 1.091 81 T HN 0.160 nan 8.240 nan 0.000 0.495 82 G N 2.089 110.868 108.800 -0.035 0.000 2.184 82 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.264 82 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.264 82 G C 0.051 174.976 174.900 0.041 0.000 0.975 82 G CA 0.342 45.443 45.100 0.001 0.000 0.642 82 G HN 0.682 nan 8.290 nan 0.000 0.536 83 K N 0.965 121.402 120.400 0.062 0.000 2.382 83 K HA 0.314 4.633 4.320 -0.000 0.000 0.275 83 K C 0.341 177.056 176.600 0.191 0.000 1.009 83 K CA 0.068 56.423 56.287 0.113 0.000 0.970 83 K CB 0.774 33.351 32.500 0.128 0.000 0.934 83 K HN 0.445 nan 8.250 nan 0.000 0.479 84 E N 2.539 122.813 120.200 0.123 0.000 2.231 84 E HA 0.307 4.657 4.350 -0.000 0.000 0.277 84 E C -0.212 176.404 176.600 0.026 0.000 0.999 84 E CA -0.543 55.917 56.400 0.101 0.000 0.827 84 E CB 1.155 30.888 29.700 0.056 0.000 1.101 84 E HN 0.435 nan 8.360 nan 0.000 0.393 85 I N -1.897 118.639 120.570 -0.058 0.000 2.846 85 I HA 0.679 4.849 4.170 -0.000 0.000 0.307 85 I C 0.079 176.092 176.117 -0.174 0.000 1.053 85 I CA -1.167 60.022 61.300 -0.185 0.000 1.050 85 I CB 2.005 39.753 38.000 -0.421 0.000 1.239 85 I HN 0.450 nan 8.210 nan 0.000 0.439 86 G N 3.447 112.137 108.800 -0.184 0.000 2.322 86 G HA2 0.579 4.539 3.960 -0.000 0.000 0.309 86 G HA3 0.579 4.539 3.960 -0.000 0.000 0.309 86 G C -0.480 174.239 174.900 -0.303 0.000 1.121 86 G CA -0.470 44.508 45.100 -0.204 0.000 0.886 86 G HN 0.933 nan 8.290 nan 0.000 0.447 87 V N 0.528 120.158 119.914 -0.473 0.000 3.102 87 V HA 1.089 5.209 4.120 -0.000 0.000 0.312 87 V C 0.240 175.808 176.094 -0.877 0.000 1.135 87 V CA -0.162 61.753 62.300 -0.641 0.000 1.022 87 V CB 1.635 33.026 31.823 -0.720 0.000 1.056 87 V HN 1.714 nan 8.190 nan 0.000 0.436 88 G N 0.727 109.085 108.800 -0.737 0.000 2.322 88 G HA2 0.493 4.452 3.960 -0.000 0.000 0.295 88 G HA3 0.493 4.452 3.960 -0.000 0.000 0.295 88 G C -1.946 172.833 174.900 -0.203 0.000 1.369 88 G CA -0.983 43.785 45.100 -0.555 0.000 0.821 88 G HN 0.950 nan 8.290 nan 0.000 0.536 89 L N 1.647 122.873 121.223 0.005 0.000 2.456 89 L HA 0.436 4.776 4.340 -0.000 0.000 0.272 89 L C 1.663 178.532 176.870 -0.001 0.000 1.189 89 L CA 0.200 55.056 54.840 0.027 0.000 0.846 89 L CB 1.091 43.199 42.059 0.082 0.000 1.111 89 L HN 0.825 nan 8.230 nan 0.000 0.475 90 S N 1.278 116.972 115.700 -0.010 0.000 2.584 90 S HA 0.077 4.547 4.470 -0.000 0.000 0.270 90 S C 1.293 175.905 174.600 0.020 0.000 1.346 90 S CA -0.135 58.059 58.200 -0.009 0.000 1.018 90 S CB 0.764 63.958 63.200 -0.010 0.000 0.899 90 S HN 0.598 nan 8.310 nan 0.000 0.542 91 S N 1.388 117.096 115.700 0.014 0.000 2.370 91 S HA -0.137 4.333 4.470 -0.000 0.000 0.226 91 S C 1.396 176.020 174.600 0.041 0.000 1.033 91 S CA 1.626 59.842 58.200 0.026 0.000 1.011 91 S CB -0.689 62.518 63.200 0.012 0.000 0.852 91 S HN 0.813 nan 8.310 nan 0.000 0.457 92 D N 1.200 121.620 120.400 0.033 0.000 2.117 92 D HA -0.030 4.610 4.640 -0.000 0.000 0.197 92 D C 2.199 178.541 176.300 0.071 0.000 0.987 92 D CA 1.036 55.062 54.000 0.042 0.000 0.829 92 D CB -0.535 40.282 40.800 0.030 0.000 0.961 92 D HN 0.263 nan 8.370 nan 0.000 0.460 93 S N 0.347 116.088 115.700 0.069 0.000 2.368 93 S HA -0.073 4.397 4.470 -0.000 0.000 0.225 93 S C 2.212 176.957 174.600 0.243 0.000 1.030 93 S CA 0.501 58.761 58.200 0.100 0.000 0.999 93 S CB -0.239 62.966 63.200 0.008 0.000 0.844 93 S HN 0.235 nan 8.310 nan 0.000 0.459 94 L N 0.882 122.224 121.223 0.199 0.000 2.083 94 L HA -0.073 4.267 4.340 -0.000 0.000 0.209 94 L C 2.507 179.473 176.870 0.159 0.000 1.083 94 L CA 1.180 56.163 54.840 0.239 0.000 0.752 94 L CB -0.396 41.748 42.059 0.141 0.000 0.899 94 L HN 0.196 nan 8.230 nan 0.000 0.433 95 R N -0.259 120.306 120.500 0.109 0.000 2.280 95 R HA -0.035 4.305 4.340 -0.000 0.000 0.207 95 R C 1.885 178.222 176.300 0.063 0.000 1.043 95 R CA 0.432 56.569 56.100 0.061 0.000 1.006 95 R CB -0.039 30.288 30.300 0.044 0.000 0.885 95 R HN 0.342 nan 8.270 nan 0.000 0.467 96 R N 0.635 121.213 120.500 0.129 0.000 2.317 96 R HA 0.043 4.383 4.340 -0.000 0.000 0.208 96 R C 0.416 176.757 176.300 0.068 0.000 0.914 96 R CA 0.053 56.232 56.100 0.132 0.000 1.060 96 R CB 0.423 30.843 30.300 0.200 0.000 1.015 96 R HN 0.073 nan 8.270 nan 0.000 0.498 97 S N 0.556 116.199 115.700 -0.095 0.000 2.552 97 S HA -0.027 4.443 4.470 -0.000 0.000 0.289 97 S C 0.425 174.802 174.600 -0.372 0.000 1.304 97 S CA -0.488 57.329 58.200 -0.639 0.000 1.063 97 S CB 0.984 63.776 63.200 -0.679 0.000 0.848 97 S HN 0.049 nan 8.310 nan 0.000 0.499 98 D N 1.447 121.599 120.400 -0.414 0.000 2.162 98 D HA 0.082 4.722 4.640 -0.000 0.000 0.203 98 D C 0.905 177.083 176.300 -0.202 0.000 0.967 98 D CA 1.548 55.414 54.000 -0.223 0.000 0.840 98 D CB 0.011 40.710 40.800 -0.168 0.000 0.972 98 D HN 0.817 nan 8.370 nan 0.000 0.482 99 S N -2.222 113.309 115.700 -0.282 0.000 2.656 99 S HA 0.348 4.818 4.470 -0.000 0.000 0.265 99 S C -1.080 173.369 174.600 -0.252 0.000 1.110 99 S CA -0.968 57.105 58.200 -0.211 0.000 0.821 99 S CB 1.786 64.893 63.200 -0.156 0.000 1.099 99 S HN -0.146 nan 8.310 nan 0.000 0.471 100 T N 2.036 116.489 114.554 -0.169 0.000 2.786 100 T HA 0.654 5.004 4.350 -0.000 0.000 0.283 100 T C -1.009 173.626 174.700 -0.108 0.000 0.992 100 T CA -0.590 61.431 62.100 -0.132 0.000 0.954 100 T CB 1.141 69.963 68.868 -0.076 0.000 0.934 100 T HN 0.536 nan 8.240 nan 0.000 0.440 101 E N 2.131 122.253 120.200 -0.131 0.000 2.264 101 E HA 0.513 4.863 4.350 -0.000 0.000 0.260 101 E C -0.475 176.156 176.600 0.053 0.000 0.961 101 E CA -0.937 55.399 56.400 -0.106 0.000 0.834 101 E CB 2.034 31.515 29.700 -0.365 0.000 1.230 101 E HN 0.404 nan 8.360 nan 0.000 0.412 102 K N 0.872 121.336 120.400 0.106 0.000 2.292 102 K HA 0.274 4.594 4.320 -0.000 0.000 0.257 102 K C -1.067 175.718 176.600 0.308 0.000 0.940 102 K CA -0.744 55.670 56.287 0.211 0.000 0.811 102 K CB 1.663 34.250 32.500 0.145 0.000 1.120 102 K HN 0.354 nan 8.250 nan 0.000 0.428 103 W N 5.088 126.495 121.300 0.178 0.000 2.282 103 W HA 0.214 4.874 4.660 -0.000 0.000 0.322 103 W C -0.447 176.149 176.519 0.128 0.000 1.011 103 W CA -1.109 56.309 57.345 0.121 0.000 1.392 103 W CB -0.298 29.197 29.460 0.059 0.000 1.215 103 W HN 0.665 nan 8.180 nan 0.000 0.394 104 N N 3.910 122.796 118.700 0.310 0.000 2.714 104 N HA -0.216 4.523 4.740 -0.000 0.000 0.252 104 N C 1.058 176.625 175.510 0.094 0.000 1.014 104 N CA 2.087 55.213 53.050 0.127 0.000 0.735 104 N CB -1.258 37.232 38.487 0.005 0.000 0.924 104 N HN 1.047 nan 8.380 nan 0.000 0.540 105 G N -2.936 105.941 108.800 0.129 0.000 2.217 105 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.246 105 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.246 105 G C 0.034 174.994 174.900 0.100 0.000 0.990 105 G CA 0.245 45.400 45.100 0.092 0.000 0.627 105 G HN 0.462 nan 8.290 nan 0.000 0.522 106 V N 2.463 122.473 119.914 0.161 0.000 2.432 106 V HA 0.374 4.494 4.120 -0.000 0.000 0.275 106 V C 0.284 176.514 176.094 0.226 0.000 1.043 106 V CA -1.181 61.209 62.300 0.148 0.000 0.925 106 V CB 1.388 33.313 31.823 0.171 0.000 0.985 106 V HN 0.340 nan 8.190 nan 0.000 0.466 107 N N 3.998 122.736 118.700 0.062 0.000 2.483 107 N HA 0.163 4.903 4.740 -0.000 0.000 0.264 107 N C -1.044 174.461 175.510 -0.008 0.000 1.197 107 N CA 0.183 53.267 53.050 0.057 0.000 0.927 107 N CB 0.655 39.130 38.487 -0.020 0.000 1.065 107 N HN 0.637 nan 8.380 nan 0.000 0.461 108 W N 2.057 123.362 121.300 0.008 0.000 2.715 108 W HA 0.398 5.058 4.660 -0.000 0.000 0.331 108 W C 0.095 176.558 176.519 -0.094 0.000 1.031 108 W CA -0.541 56.806 57.345 0.003 0.000 1.237 108 W CB 0.827 30.307 29.460 0.033 0.000 1.378 108 W HN 0.143 nan 8.180 nan 0.000 0.454 109 M N 3.349 123.023 119.600 0.124 0.000 2.219 109 M HA 0.208 4.688 4.480 -0.000 0.000 0.353 109 M C 0.760 176.961 176.300 -0.165 0.000 1.304 109 M CA 0.575 55.836 55.300 -0.066 0.000 1.115 109 M CB 0.670 33.275 32.600 0.007 0.000 1.664 109 M HN 0.502 nan 8.290 nan 0.000 0.459 110 T N 0.479 114.731 114.554 -0.504 0.000 2.918 110 T HA 0.797 5.147 4.350 -0.000 0.000 0.286 110 T C -0.755 173.397 174.700 -0.914 0.000 1.026 110 T CA -0.675 61.113 62.100 -0.520 0.000 1.031 110 T CB 1.297 69.892 68.868 -0.454 0.000 1.046 110 T HN 0.420 nan 8.240 nan 0.000 0.479 111 F N -0.111 119.509 119.950 -0.549 0.000 2.626 111 F HA 0.460 4.987 4.527 -0.001 0.000 0.311 111 F C 0.081 175.650 175.800 -0.386 0.000 1.088 111 F CA -1.394 56.302 58.000 -0.507 0.000 0.949 111 F CB 1.615 40.193 39.000 -0.703 0.000 1.322 111 F HN 0.444 nan 8.300 nan 0.000 0.461 112 N N 0.999 119.738 118.700 0.066 0.000 2.483 112 N HA 0.153 4.892 4.740 -0.000 0.000 0.264 112 N C -0.304 175.390 175.510 0.306 0.000 1.197 112 N CA 0.061 53.192 53.050 0.134 0.000 0.927 112 N CB 0.914 39.474 38.487 0.123 0.000 1.065 112 N HN 0.485 nan 8.380 nan 0.000 0.461 113 S N 1.808 117.708 115.700 0.333 0.000 2.596 113 S HA 0.101 4.570 4.470 -0.000 0.000 0.260 113 S C 0.438 175.162 174.600 0.208 0.000 1.336 113 S CA -0.478 57.941 58.200 0.364 0.000 0.993 113 S CB 0.176 63.525 63.200 0.248 0.000 0.923 113 S HN 0.613 nan 8.310 nan 0.000 0.567 114 N N 1.620 120.402 118.700 0.136 0.000 2.727 114 N HA -0.148 4.591 4.740 -0.000 0.000 0.251 114 N C -1.034 174.536 175.510 0.100 0.000 1.040 114 N CA 0.946 54.046 53.050 0.085 0.000 0.712 114 N CB -0.974 37.552 38.487 0.065 0.000 0.912 114 N HN 0.648 nan 8.380 nan 0.000 0.545 115 D N -1.286 119.189 120.400 0.125 0.000 2.665 115 D HA 0.494 5.133 4.640 -0.000 0.000 0.287 115 D C -0.606 175.758 176.300 0.107 0.000 1.266 115 D CA 0.061 54.138 54.000 0.128 0.000 0.830 115 D CB 1.493 42.403 40.800 0.185 0.000 1.356 115 D HN 0.115 nan 8.370 nan 0.000 0.437 116 T N -1.017 113.589 114.554 0.085 0.000 2.907 116 T HA 0.813 5.162 4.350 -0.000 0.000 0.292 116 T C -0.449 174.277 174.700 0.042 0.000 1.043 116 T CA -0.709 61.421 62.100 0.050 0.000 1.003 116 T CB 1.129 70.012 68.868 0.026 0.000 1.084 116 T HN 0.275 nan 8.240 nan 0.000 0.483 117 L N 1.132 122.362 121.223 0.010 0.000 2.371 117 L HA 0.597 4.937 4.340 -0.000 0.000 0.262 117 L C -0.878 175.980 176.870 -0.021 0.000 1.006 117 L CA -1.232 53.587 54.840 -0.036 0.000 0.818 117 L CB 2.246 44.222 42.059 -0.137 0.000 1.354 117 L HN 0.673 nan 8.230 nan 0.000 0.415 118 D N 2.344 122.731 120.400 -0.022 0.000 2.193 118 D HA 0.427 5.067 4.640 -0.000 0.000 0.244 118 D C -0.483 175.804 176.300 -0.020 0.000 1.064 118 D CA -0.290 53.701 54.000 -0.015 0.000 0.845 118 D CB 2.463 43.255 40.800 -0.013 0.000 1.148 118 D HN 0.070 nan 8.370 nan 0.000 0.464 119 I N 2.458 123.017 120.570 -0.018 0.000 2.353 119 I HA 0.270 4.440 4.170 -0.000 0.000 0.293 119 I C 0.623 176.691 176.117 -0.082 0.000 0.992 119 I CA -0.848 60.424 61.300 -0.045 0.000 1.268 119 I CB 0.959 38.952 38.000 -0.012 0.000 1.387 119 I HN 0.114 nan 8.210 nan 0.000 0.478 120 V N 4.472 124.310 119.914 -0.128 0.000 3.141 120 V HA 0.594 4.714 4.120 -0.000 0.000 0.312 120 V C -0.337 175.650 176.094 -0.179 0.000 1.157 120 V CA -1.197 61.029 62.300 -0.124 0.000 1.041 120 V CB 2.202 33.971 31.823 -0.089 0.000 1.071 120 V HN 0.458 nan 8.190 nan 0.000 0.441 121 L N 3.071 124.201 121.223 -0.156 0.000 2.418 121 L HA 0.399 4.739 4.340 -0.000 0.000 0.274 121 L C 1.033 177.815 176.870 -0.146 0.000 1.135 121 L CA 0.112 54.848 54.840 -0.174 0.000 0.870 121 L CB 1.035 43.005 42.059 -0.149 0.000 1.154 121 L HN 1.037 nan 8.230 nan 0.000 0.462 122 T N 0.443 114.899 114.554 -0.165 0.000 2.849 122 T HA 0.622 4.972 4.350 -0.000 0.000 0.284 122 T C 0.735 175.380 174.700 -0.092 0.000 1.004 122 T CA 0.040 62.065 62.100 -0.125 0.000 1.021 122 T CB 1.688 70.474 68.868 -0.136 0.000 1.013 122 T HN 0.959 nan 8.240 nan 0.000 0.527 123 G N 1.933 110.693 108.800 -0.066 0.000 2.601 123 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.252 123 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.252 123 G C -2.610 172.262 174.900 -0.046 0.000 1.294 123 G CA -0.501 44.569 45.100 -0.050 0.000 0.912 123 G HN 0.919 nan 8.290 nan 0.000 0.574 124 P HA 0.491 nan 4.420 nan 0.000 0.273 124 P C 0.435 177.710 177.300 -0.042 0.000 1.250 124 P CA 0.451 63.530 63.100 -0.035 0.000 0.793 124 P CB 0.053 31.736 31.700 -0.028 0.000 1.011 125 A N 1.234 124.031 122.820 -0.037 0.000 2.584 125 A HA -0.030 4.290 4.320 -0.000 0.000 0.239 125 A C 0.135 177.692 177.584 -0.044 0.000 1.043 125 A CA 0.543 52.556 52.037 -0.040 0.000 0.756 125 A CB -0.748 18.233 19.000 -0.031 0.000 0.963 125 A HN 0.491 nan 8.150 nan 0.000 0.511 126 Q N 1.238 121.005 119.800 -0.056 0.000 2.309 126 Q HA 0.264 4.604 4.340 -0.000 0.000 0.264 126 Q C -0.570 175.399 176.000 -0.052 0.000 1.008 126 Q CA -0.880 54.886 55.803 -0.061 0.000 0.853 126 Q CB 1.603 30.286 28.738 -0.091 0.000 1.314 126 Q HN 0.770 nan 8.270 nan 0.000 0.448 127 N N 2.066 120.743 118.700 -0.039 0.000 2.462 127 N HA 0.189 4.929 4.740 -0.000 0.000 0.242 127 N C -1.484 174.012 175.510 -0.024 0.000 1.010 127 N CA -0.062 52.972 53.050 -0.026 0.000 0.939 127 N CB 0.963 39.441 38.487 -0.013 0.000 1.127 127 N HN 0.267 nan 8.380 nan 0.000 0.509 128 V N 3.149 123.048 119.914 -0.026 0.000 2.370 128 V HA 0.244 4.364 4.120 -0.000 0.000 0.279 128 V C 0.688 176.813 176.094 0.052 0.000 1.029 128 V CA -0.650 61.640 62.300 -0.018 0.000 0.870 128 V CB 1.286 33.062 31.823 -0.079 0.000 0.984 128 V HN 0.510 nan 8.190 nan 0.000 0.451 129 T N 4.568 119.188 114.554 0.111 0.000 2.901 129 T HA 0.378 4.728 4.350 -0.000 0.000 0.301 129 T C 0.631 175.428 174.700 0.162 0.000 1.012 129 T CA 0.013 62.183 62.100 0.117 0.000 1.135 129 T CB 0.980 69.913 68.868 0.109 0.000 0.936 129 T HN 0.969 nan 8.240 nan 0.000 0.539 130 A N 3.592 126.466 122.820 0.091 0.000 2.545 130 A HA 0.415 4.735 4.320 -0.000 0.000 0.253 130 A C 0.457 178.061 177.584 0.033 0.000 1.074 130 A CA 0.108 52.191 52.037 0.076 0.000 0.760 130 A CB -0.143 18.879 19.000 0.037 0.000 1.005 130 A HN 0.864 nan 8.150 nan 0.000 0.506 131 D N -0.027 120.383 120.400 0.016 0.000 2.808 131 D HA 0.332 4.971 4.640 -0.000 0.000 0.294 131 D C -1.187 174.983 176.300 -0.216 0.000 1.278 131 D CA -0.213 53.669 54.000 -0.198 0.000 0.756 131 D CB 1.068 41.574 40.800 -0.490 0.000 1.271 131 D HN 0.340 nan 8.370 nan 0.000 0.425 132 T N 1.557 115.926 114.554 -0.309 0.000 2.771 132 T HA 0.534 4.884 4.350 -0.000 0.000 0.281 132 T C -0.842 173.663 174.700 -0.326 0.000 0.982 132 T CA -0.203 61.792 62.100 -0.175 0.000 0.978 132 T CB 0.237 69.053 68.868 -0.086 0.000 0.930 132 T HN 0.122 nan 8.240 nan 0.000 0.447 133 Y N 4.175 124.483 120.300 0.013 0.000 2.345 133 Y HA 0.379 4.929 4.550 0.000 0.000 0.331 133 Y C -1.952 173.969 175.900 0.035 0.000 0.959 133 Y CA -2.592 55.520 58.100 0.020 0.000 1.204 133 Y CB 1.187 39.652 38.460 0.008 0.000 1.135 133 Y HN 0.445 nan 8.280 nan 0.000 0.477 134 P HA 0.324 nan 4.420 nan 0.000 0.279 134 P C -0.697 176.710 177.300 0.179 0.000 1.239 134 P CA -0.190 62.987 63.100 0.130 0.000 0.789 134 P CB 1.500 33.253 31.700 0.088 0.000 0.933 135 I N -1.163 119.513 120.570 0.176 0.000 2.569 135 I HA 0.656 4.825 4.170 -0.000 0.000 0.296 135 I C -0.782 175.446 176.117 0.186 0.000 1.028 135 I CA -0.614 60.837 61.300 0.253 0.000 1.082 135 I CB 2.490 40.659 38.000 0.282 0.000 1.264 135 I HN 0.060 nan 8.210 nan 0.000 0.429 136 T N 6.622 121.276 114.554 0.166 0.000 2.886 136 T HA 0.694 5.044 4.350 -0.000 0.000 0.292 136 T C -0.464 174.204 174.700 -0.053 0.000 1.012 136 T CA -0.508 61.620 62.100 0.046 0.000 0.982 136 T CB 1.718 70.588 68.868 0.004 0.000 1.018 136 T HN 0.456 nan 8.240 nan 0.000 0.451 137 L N 1.960 123.166 121.223 -0.029 0.000 2.333 137 L HA 0.662 5.002 4.340 -0.000 0.000 0.263 137 L C -0.586 176.283 176.870 -0.002 0.000 1.014 137 L CA -1.047 53.751 54.840 -0.070 0.000 0.820 137 L CB 2.104 44.177 42.059 0.024 0.000 1.352 137 L HN 0.526 nan 8.230 nan 0.000 0.421 138 D N 1.178 121.605 120.400 0.045 0.000 2.502 138 D HA 0.517 5.157 4.640 -0.000 0.000 0.249 138 D C -1.540 174.960 176.300 0.334 0.000 1.092 138 D CA -0.207 53.903 54.000 0.182 0.000 0.839 138 D CB 2.576 43.519 40.800 0.238 0.000 1.264 138 D HN 0.122 nan 8.370 nan 0.000 0.511 139 V N 3.444 123.505 119.914 0.245 0.000 2.604 139 V HA 0.542 4.662 4.120 -0.000 0.000 0.305 139 V C -0.216 175.957 176.094 0.132 0.000 1.043 139 V CA -0.814 61.628 62.300 0.237 0.000 0.888 139 V CB 2.013 33.870 31.823 0.057 0.000 0.995 139 V HN 0.413 nan 8.190 nan 0.000 0.429 140 V N 3.244 123.201 119.914 0.071 0.000 2.841 140 V HA 0.862 4.982 4.120 -0.000 0.000 0.310 140 V C 0.411 176.470 176.094 -0.058 0.000 1.090 140 V CA -0.024 62.207 62.300 -0.114 0.000 0.930 140 V CB 2.171 33.734 31.823 -0.433 0.000 1.014 140 V HN 1.029 nan 8.190 nan 0.000 0.425 141 G N 3.884 112.639 108.800 -0.076 0.000 2.441 141 G HA2 0.384 4.344 3.960 -0.000 0.000 0.243 141 G HA3 0.384 4.344 3.960 -0.000 0.000 0.243 141 G C -1.391 173.468 174.900 -0.068 0.000 1.281 141 G CA 0.166 45.252 45.100 -0.022 0.000 0.854 141 G HN 1.004 nan 8.290 nan 0.000 0.560 142 Y N 0.879 121.098 120.300 -0.135 0.000 2.373 142 Y HA 0.506 5.056 4.550 -0.000 0.000 0.336 142 Y C -0.360 175.468 175.900 -0.120 0.000 0.979 142 Y CA -1.160 56.829 58.100 -0.185 0.000 1.080 142 Y CB 2.452 40.806 38.460 -0.176 0.000 1.190 142 Y HN 0.504 nan 8.280 nan 0.000 0.446 143 Q N 8.156 127.508 119.800 -0.747 0.000 2.372 143 Q HA 0.474 4.814 4.340 -0.000 0.000 0.259 143 Q C -2.474 173.018 176.000 -0.847 0.000 0.993 143 Q CA -2.142 53.320 55.803 -0.569 0.000 0.854 143 Q CB 1.068 29.593 28.738 -0.354 0.000 1.231 143 Q HN 0.486 nan 8.270 nan 0.000 0.462 144 P HA 0.000 nan 4.420 nan 0.000 0.216 144 P CA 0.000 62.938 63.100 -0.269 0.000 0.800 144 P CB 0.000 31.705 31.700 0.009 0.000 0.726