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 2co6_1_A DATA FIRST_RESID 20 DATA SEQUENCE GSDLTVSLIP VSGLKAGKNA PSAKIAKLVV NSTTLKEFGV RGISNNVVDS DATA SEQUENCE TGTAWRVAGK NTGKEIGVGL SSDSLRRSDS TEKWNGVNWM TFNSNDTLDI DATA SEQUENCE VLTGPAQNVT ADTYPITLDV VGYQP 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 20 G HA2 0.000 nan 3.960 nan 0.000 0.244 20 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 20 G C 0.000 174.896 174.900 -0.007 0.000 0.946 20 G CA 0.000 45.096 45.100 -0.006 0.000 0.502 21 S N 0.540 116.235 115.700 -0.007 0.000 2.378 21 S HA -0.096 4.374 4.470 -0.000 0.000 0.229 21 S C 0.637 175.229 174.600 -0.014 0.000 1.052 21 S CA 1.966 60.161 58.200 -0.009 0.000 1.084 21 S CB -0.345 62.849 63.200 -0.009 0.000 0.950 21 S HN 0.442 nan 8.310 nan 0.000 0.440 22 D N 1.040 121.429 120.400 -0.018 0.000 2.225 22 D HA 0.215 4.855 4.640 -0.000 0.000 0.249 22 D C -0.217 176.065 176.300 -0.030 0.000 1.052 22 D CA -0.439 53.546 54.000 -0.025 0.000 0.909 22 D CB 0.677 41.462 40.800 -0.024 0.000 1.186 22 D HN 0.250 nan 8.370 nan 0.000 0.431 23 L N 1.793 122.992 121.223 -0.039 0.000 2.615 23 L HA -0.007 4.333 4.340 -0.000 0.000 0.271 23 L C -0.414 176.425 176.870 -0.052 0.000 1.183 23 L CA 0.993 55.803 54.840 -0.050 0.000 0.933 23 L CB -0.302 41.720 42.059 -0.061 0.000 1.199 23 L HN 0.302 nan 8.230 nan 0.000 0.487 24 T N 4.289 118.808 114.554 -0.058 0.000 2.881 24 T HA 0.469 4.818 4.350 -0.000 0.000 0.291 24 T C -0.482 174.171 174.700 -0.079 0.000 0.990 24 T CA -0.411 61.656 62.100 -0.056 0.000 0.976 24 T CB 1.943 70.786 68.868 -0.042 0.000 0.970 24 T HN 0.262 nan 8.240 nan 0.000 0.438 25 V N 2.773 122.642 119.914 -0.076 0.000 2.540 25 V HA 0.646 4.765 4.120 -0.000 0.000 0.302 25 V C -0.172 175.884 176.094 -0.063 0.000 1.035 25 V CA -0.812 61.430 62.300 -0.096 0.000 0.873 25 V CB 2.068 33.831 31.823 -0.101 0.000 0.992 25 V HN 0.947 nan 8.190 nan 0.000 0.428 26 S N 4.842 120.503 115.700 -0.064 0.000 2.473 26 S HA 0.716 5.186 4.470 -0.000 0.000 0.307 26 S C -0.815 173.767 174.600 -0.030 0.000 1.094 26 S CA -0.458 57.719 58.200 -0.038 0.000 1.070 26 S CB 1.659 64.840 63.200 -0.031 0.000 1.019 26 S HN 0.571 nan 8.310 nan 0.000 0.480 27 L N 4.361 125.578 121.223 -0.010 0.000 2.298 27 L HA 0.633 4.973 4.340 -0.000 0.000 0.284 27 L C -1.400 175.475 176.870 0.008 0.000 1.013 27 L CA -0.385 54.458 54.840 0.005 0.000 0.824 27 L CB 0.450 42.524 42.059 0.025 0.000 1.221 27 L HN 0.635 nan 8.230 nan 0.000 0.418 28 I N 7.585 128.158 120.570 0.005 0.000 2.362 28 I HA 0.434 4.604 4.170 -0.000 0.000 0.289 28 I C -2.056 174.066 176.117 0.007 0.000 0.994 28 I CA -1.853 59.450 61.300 0.004 0.000 1.158 28 I CB 1.759 39.758 38.000 -0.001 0.000 1.315 28 I HN 0.492 nan 8.210 nan 0.000 0.451 29 P HA 0.124 nan 4.420 nan 0.000 0.271 29 P C -0.693 176.609 177.300 0.002 0.000 1.216 29 P CA -0.113 62.992 63.100 0.008 0.000 0.776 29 P CB 1.291 32.998 31.700 0.013 0.000 0.881 30 V N -0.530 119.382 119.914 -0.003 0.000 2.864 30 V HA 0.540 4.659 4.120 -0.000 0.000 0.314 30 V C 0.204 176.293 176.094 -0.007 0.000 1.073 30 V CA -1.004 61.293 62.300 -0.005 0.000 0.956 30 V CB 1.597 33.415 31.823 -0.008 0.000 1.023 30 V HN 0.531 nan 8.190 nan 0.000 0.435 31 S N 2.150 117.846 115.700 -0.006 0.000 2.549 31 S HA 0.596 5.066 4.470 -0.000 0.000 0.286 31 S C 1.013 175.606 174.600 -0.011 0.000 1.314 31 S CA 0.934 59.131 58.200 -0.006 0.000 1.062 31 S CB 0.259 63.456 63.200 -0.004 0.000 0.865 31 S HN 2.057 nan 8.310 nan 0.000 0.498 32 G N 3.617 112.409 108.800 -0.013 0.000 4.373 32 G HA2 -0.096 3.864 3.960 -0.000 0.000 0.195 32 G HA3 -0.096 3.864 3.960 -0.000 0.000 0.195 32 G C -0.235 174.650 174.900 -0.024 0.000 1.377 32 G CA -0.337 44.752 45.100 -0.020 0.000 0.858 32 G HN 0.760 nan 8.290 nan 0.000 0.307 33 L N 3.104 124.309 121.223 -0.030 0.000 2.640 33 L HA 0.433 4.773 4.340 -0.000 0.000 0.280 33 L C 0.537 177.396 176.870 -0.020 0.000 1.229 33 L CA 0.609 55.427 54.840 -0.037 0.000 0.919 33 L CB -0.067 41.968 42.059 -0.041 0.000 1.168 33 L HN 0.586 nan 8.230 nan 0.000 0.496 34 K N 4.312 124.698 120.400 -0.023 0.000 2.512 34 K HA 0.866 5.186 4.320 -0.000 0.000 0.263 34 K C -0.956 175.643 176.600 -0.002 0.000 0.966 34 K CA -0.794 55.490 56.287 -0.005 0.000 0.851 34 K CB 1.053 33.549 32.500 -0.006 0.000 1.395 34 K HN 0.559 nan 8.250 nan 0.000 0.440 35 A N 1.006 123.837 122.820 0.018 0.000 2.498 35 A HA 0.515 4.835 4.320 -0.000 0.000 0.239 35 A C 0.895 178.485 177.584 0.009 0.000 1.068 35 A CA 1.187 53.240 52.037 0.027 0.000 0.766 35 A CB -1.035 17.986 19.000 0.035 0.000 1.003 35 A HN 1.321 nan 8.150 nan 0.000 0.497 36 G N 0.803 109.607 108.800 0.007 0.000 2.615 36 G HA2 -0.031 3.929 3.960 -0.000 0.000 0.218 36 G HA3 -0.031 3.929 3.960 -0.000 0.000 0.218 36 G C -0.168 174.724 174.900 -0.013 0.000 1.339 36 G CA 0.100 45.199 45.100 -0.001 0.000 0.884 36 G HN 1.146 nan 8.290 nan 0.000 0.559 37 K N 1.078 121.469 120.400 -0.014 0.000 2.412 37 K HA 0.348 4.668 4.320 -0.000 0.000 0.281 37 K C 0.538 177.122 176.600 -0.026 0.000 1.027 37 K CA 0.134 56.408 56.287 -0.021 0.000 0.989 37 K CB 0.083 32.573 32.500 -0.017 0.000 0.935 37 K HN 0.539 nan 8.250 nan 0.000 0.475 38 N N 1.516 120.194 118.700 -0.036 0.000 2.443 38 N HA 0.371 5.111 4.740 -0.000 0.000 0.293 38 N C -0.986 174.501 175.510 -0.038 0.000 1.159 38 N CA -0.623 52.402 53.050 -0.041 0.000 0.904 38 N CB 1.616 40.068 38.487 -0.059 0.000 1.214 38 N HN 0.655 nan 8.380 nan 0.000 0.513 39 A N 1.758 124.556 122.820 -0.036 0.000 2.483 39 A HA 0.245 4.565 4.320 -0.000 0.000 0.238 39 A C -2.071 175.490 177.584 -0.038 0.000 1.070 39 A CA -0.782 51.236 52.037 -0.032 0.000 0.770 39 A CB -0.426 18.558 19.000 -0.028 0.000 1.008 39 A HN 0.403 nan 8.150 nan 0.000 0.497 40 P HA 0.137 nan 4.420 nan 0.000 0.271 40 P C 0.012 177.288 177.300 -0.039 0.000 1.220 40 P CA 0.376 63.453 63.100 -0.037 0.000 0.768 40 P CB 0.896 32.579 31.700 -0.029 0.000 0.848 41 S N -0.281 115.390 115.700 -0.049 0.000 3.521 41 S HA -0.193 4.277 4.470 -0.000 0.000 0.328 41 S C 0.711 175.280 174.600 -0.052 0.000 1.165 41 S CA 0.851 59.020 58.200 -0.051 0.000 0.941 41 S CB -1.947 61.231 63.200 -0.038 0.000 0.951 41 S HN 0.960 nan 8.310 nan 0.000 0.539 42 A N 1.103 123.889 122.820 -0.056 0.000 2.546 42 A HA 0.314 4.634 4.320 -0.000 0.000 0.243 42 A C 0.588 178.138 177.584 -0.058 0.000 1.063 42 A CA 0.391 52.397 52.037 -0.052 0.000 0.757 42 A CB 0.218 19.186 19.000 -0.053 0.000 0.991 42 A HN 0.486 nan 8.150 nan 0.000 0.503 43 K N 1.650 122.023 120.400 -0.044 0.000 2.350 43 K HA 0.296 4.616 4.320 -0.000 0.000 0.279 43 K C 0.729 177.302 176.600 -0.045 0.000 1.027 43 K CA 0.332 56.593 56.287 -0.043 0.000 0.969 43 K CB 0.608 33.091 32.500 -0.028 0.000 0.954 43 K HN 0.741 nan 8.250 nan 0.000 0.474 44 I N -2.042 118.498 120.570 -0.050 0.000 4.592 44 I HA 0.370 4.540 4.170 -0.000 0.000 0.329 44 I C 0.140 176.241 176.117 -0.026 0.000 1.309 44 I CA -0.341 60.931 61.300 -0.046 0.000 1.243 44 I CB 1.018 38.974 38.000 -0.073 0.000 1.241 44 I HN 0.417 nan 8.210 nan 0.000 0.434 45 A N 1.264 124.071 122.820 -0.022 0.000 2.610 45 A HA 0.742 5.062 4.320 -0.000 0.000 0.291 45 A C -1.498 176.085 177.584 -0.003 0.000 1.086 45 A CA -0.650 51.385 52.037 -0.004 0.000 0.677 45 A CB 1.733 20.740 19.000 0.012 0.000 1.278 45 A HN 0.180 nan 8.150 nan 0.000 0.414 46 K N 0.638 121.039 120.400 0.002 0.000 2.443 46 K HA 0.641 4.961 4.320 -0.000 0.000 0.252 46 K C -2.061 174.537 176.600 -0.002 0.000 0.933 46 K CA -0.615 55.672 56.287 -0.001 0.000 0.792 46 K CB 1.710 34.208 32.500 -0.003 0.000 1.185 46 K HN 0.667 nan 8.250 nan 0.000 0.425 47 L N 4.923 126.142 121.223 -0.007 0.000 2.296 47 L HA 0.502 4.842 4.340 -0.000 0.000 0.286 47 L C -1.539 175.298 176.870 -0.054 0.000 1.023 47 L CA -0.425 54.400 54.840 -0.025 0.000 0.812 47 L CB 1.731 43.783 42.059 -0.011 0.000 1.223 47 L HN 0.394 nan 8.230 nan 0.000 0.421 48 V N 5.662 125.525 119.914 -0.085 0.000 2.487 48 V HA 0.548 4.668 4.120 -0.000 0.000 0.298 48 V C -0.613 175.367 176.094 -0.190 0.000 1.028 48 V CA -0.713 61.525 62.300 -0.103 0.000 0.860 48 V CB 1.875 33.664 31.823 -0.056 0.000 0.991 48 V HN 0.487 nan 8.190 nan 0.000 0.427 49 V N 4.654 124.404 119.914 -0.274 0.000 2.409 49 V HA 0.469 4.589 4.120 -0.000 0.000 0.291 49 V C -0.292 175.704 176.094 -0.163 0.000 1.020 49 V CA -0.616 61.474 62.300 -0.351 0.000 0.848 49 V CB 1.603 32.919 31.823 -0.846 0.000 0.990 49 V HN 0.969 nan 8.190 nan 0.000 0.430 50 N N 2.697 121.332 118.700 -0.107 0.000 2.354 50 N HA 0.714 5.454 4.740 -0.000 0.000 0.287 50 N C -1.024 174.465 175.510 -0.036 0.000 1.016 50 N CA -0.311 52.710 53.050 -0.049 0.000 0.871 50 N CB 1.947 40.411 38.487 -0.037 0.000 1.299 50 N HN 0.659 nan 8.380 nan 0.000 0.482 51 S N 0.002 115.696 115.700 -0.009 0.000 2.548 51 S HA 0.173 4.643 4.470 -0.000 0.000 0.278 51 S C 0.398 175.006 174.600 0.014 0.000 1.150 51 S CA -0.683 57.516 58.200 -0.002 0.000 0.907 51 S CB 0.932 64.131 63.200 -0.001 0.000 1.108 51 S HN 0.589 nan 8.310 nan 0.000 0.459 52 T N 0.275 114.835 114.554 0.010 0.000 3.088 52 T HA 0.073 4.423 4.350 -0.000 0.000 0.259 52 T C 1.460 176.172 174.700 0.020 0.000 1.122 52 T CA 1.268 63.377 62.100 0.015 0.000 1.095 52 T CB -0.546 68.328 68.868 0.009 0.000 0.930 52 T HN 0.777 nan 8.240 nan 0.000 0.508 53 T N -0.698 113.867 114.554 0.018 0.000 3.000 53 T HA 0.413 4.763 4.350 -0.000 0.000 0.248 53 T C 0.705 175.425 174.700 0.034 0.000 1.034 53 T CA -0.489 61.623 62.100 0.021 0.000 1.060 53 T CB -0.267 68.608 68.868 0.011 0.000 0.983 53 T HN 0.277 nan 8.240 nan 0.000 0.482 54 L N 1.760 123.010 121.223 0.044 0.000 2.439 54 L HA 0.302 4.642 4.340 -0.000 0.000 0.269 54 L C 1.345 178.273 176.870 0.097 0.000 1.179 54 L CA -0.422 54.461 54.840 0.073 0.000 0.828 54 L CB 0.834 42.946 42.059 0.088 0.000 1.106 54 L HN 0.053 nan 8.230 nan 0.000 0.467 55 K N 1.620 122.087 120.400 0.112 0.000 2.350 55 K HA 0.151 4.471 4.320 -0.000 0.000 0.196 55 K C 0.147 176.839 176.600 0.153 0.000 1.084 55 K CA 0.448 56.803 56.287 0.113 0.000 0.967 55 K CB 0.640 33.190 32.500 0.083 0.000 0.950 55 K HN 0.718 nan 8.250 nan 0.000 0.512 56 E N -0.050 120.263 120.200 0.188 0.000 2.429 56 E HA 0.459 4.809 4.350 -0.000 0.000 0.276 56 E C -1.206 175.604 176.600 0.350 0.000 0.953 56 E CA -0.965 55.565 56.400 0.218 0.000 0.787 56 E CB 1.835 31.617 29.700 0.137 0.000 1.307 56 E HN -0.107 nan 8.360 nan 0.000 0.458 57 F N -1.030 119.081 119.950 0.270 0.000 2.629 57 F HA 0.847 5.374 4.527 -0.000 0.000 0.316 57 F C -0.469 175.606 175.800 0.458 0.000 1.081 57 F CA -0.807 57.374 58.000 0.302 0.000 0.954 57 F CB 1.579 40.708 39.000 0.214 0.000 1.337 57 F HN 0.551 nan 8.300 nan 0.000 0.474 58 G N 0.588 109.790 108.800 0.669 0.000 2.420 58 G HA2 0.618 4.578 3.960 -0.000 0.000 0.331 58 G HA3 0.618 4.578 3.960 -0.000 0.000 0.331 58 G C -2.123 173.326 174.900 0.916 0.000 1.168 58 G CA -1.182 44.350 45.100 0.720 0.000 0.936 58 G HN 1.008 nan 8.290 nan 0.000 0.479 59 V N 1.892 122.327 119.914 0.869 0.000 2.808 59 V HA 0.803 4.923 4.120 -0.000 0.000 0.308 59 V C -0.889 175.400 176.094 0.325 0.000 1.099 59 V CA -0.967 61.735 62.300 0.671 0.000 0.920 59 V CB 2.025 34.164 31.823 0.526 0.000 1.014 59 V HN 0.865 nan 8.190 nan 0.000 0.425 60 R N 3.633 124.146 120.500 0.021 0.000 2.686 60 R HA 0.645 4.985 4.340 -0.000 0.000 0.283 60 R C 0.004 176.059 176.300 -0.408 0.000 0.978 60 R CA -0.418 55.467 56.100 -0.358 0.000 0.897 60 R CB 2.196 31.983 30.300 -0.855 0.000 1.192 60 R HN 0.929 nan 8.270 nan 0.000 0.457 61 G N 2.406 110.714 108.800 -0.821 0.000 2.442 61 G HA2 0.290 4.250 3.960 -0.000 0.000 0.249 61 G HA3 0.290 4.250 3.960 -0.000 0.000 0.249 61 G C -0.050 174.241 174.900 -1.016 0.000 1.263 61 G CA -0.432 43.743 45.100 -1.542 0.000 0.846 61 G HN 0.421 nan 8.290 nan 0.000 0.555 62 I N 1.995 122.166 120.570 -0.665 0.000 2.315 62 I HA 0.371 4.540 4.170 -0.000 0.000 0.291 62 I C 0.310 176.207 176.117 -0.368 0.000 1.006 62 I CA -0.100 60.968 61.300 -0.386 0.000 1.265 62 I CB 1.297 39.193 38.000 -0.174 0.000 1.387 62 I HN 0.583 nan 8.210 nan 0.000 0.475 63 S N 2.604 118.132 115.700 -0.287 0.000 2.570 63 S HA 0.348 4.818 4.470 -0.000 0.000 0.270 63 S C -0.054 174.520 174.600 -0.043 0.000 1.149 63 S CA -0.999 57.108 58.200 -0.155 0.000 0.837 63 S CB 1.470 64.524 63.200 -0.243 0.000 1.124 63 S HN 0.639 nan 8.310 nan 0.000 0.465 64 N N 1.067 119.786 118.700 0.031 0.000 2.381 64 N HA 0.007 4.746 4.740 -0.000 0.000 0.182 64 N C 0.012 175.545 175.510 0.038 0.000 1.025 64 N CA 1.131 54.203 53.050 0.035 0.000 0.888 64 N CB -0.147 38.374 38.487 0.056 0.000 0.965 64 N HN 0.807 nan 8.380 nan 0.000 0.438 65 N N -1.674 117.063 118.700 0.063 0.000 2.732 65 N HA 0.545 5.285 4.740 -0.000 0.000 0.259 65 N C -1.845 173.720 175.510 0.091 0.000 1.402 65 N CA -0.879 52.211 53.050 0.067 0.000 0.829 65 N CB 2.085 40.620 38.487 0.080 0.000 1.495 65 N HN -0.296 nan 8.380 nan 0.000 0.511 66 V N 0.424 120.382 119.914 0.073 0.000 2.932 66 V HA 0.408 4.528 4.120 -0.000 0.000 0.307 66 V C 0.173 176.311 176.094 0.072 0.000 1.147 66 V CA -0.534 61.818 62.300 0.086 0.000 0.951 66 V CB 2.002 33.831 31.823 0.009 0.000 1.031 66 V HN 0.807 nan 8.190 nan 0.000 0.426 67 V N 1.955 121.923 119.914 0.089 0.000 2.685 67 V HA 0.287 4.407 4.120 -0.000 0.000 0.244 67 V C 0.343 176.457 176.094 0.033 0.000 1.054 67 V CA 1.602 63.934 62.300 0.053 0.000 1.076 67 V CB 0.293 32.143 31.823 0.045 0.000 0.725 67 V HN 0.919 nan 8.190 nan 0.000 0.467 68 D N -0.063 120.359 120.400 0.037 0.000 2.350 68 D HA 0.395 5.035 4.640 -0.000 0.000 0.238 68 D C 1.051 177.346 176.300 -0.009 0.000 0.989 68 D CA 0.103 54.111 54.000 0.014 0.000 0.921 68 D CB 1.545 42.357 40.800 0.021 0.000 1.297 68 D HN 0.177 nan 8.370 nan 0.000 0.490 69 S N -0.636 115.049 115.700 -0.024 0.000 2.500 69 S HA -0.194 4.276 4.470 -0.000 0.000 0.239 69 S C 1.438 175.987 174.600 -0.085 0.000 0.989 69 S CA 1.220 59.391 58.200 -0.048 0.000 0.951 69 S CB -1.093 62.082 63.200 -0.041 0.000 0.759 69 S HN 0.683 nan 8.310 nan 0.000 0.523 70 T N -3.052 111.459 114.554 -0.072 0.000 3.060 70 T HA 0.446 4.796 4.350 -0.000 0.000 0.249 70 T C 1.516 176.131 174.700 -0.142 0.000 1.079 70 T CA 0.415 62.453 62.100 -0.104 0.000 1.013 70 T CB -0.502 68.338 68.868 -0.046 0.000 0.975 70 T HN 1.117 nan 8.240 nan 0.000 0.518 71 G N 2.009 110.744 108.800 -0.109 0.000 2.283 71 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.280 71 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.280 71 G C 0.661 175.564 174.900 0.005 0.000 1.029 71 G CA 0.801 45.818 45.100 -0.138 0.000 0.840 71 G HN 0.982 nan 8.290 nan 0.000 0.505 72 T N -4.070 110.588 114.554 0.175 0.000 3.054 72 T HA 0.699 5.049 4.350 -0.000 0.000 0.255 72 T C 0.685 175.626 174.700 0.402 0.000 1.035 72 T CA 1.071 63.374 62.100 0.339 0.000 0.941 72 T CB 1.028 70.023 68.868 0.212 0.000 1.026 72 T HN 1.734 nan 8.240 nan 0.000 0.533 73 A N 1.015 124.080 122.820 0.408 0.000 2.459 73 A HA 0.737 5.057 4.320 -0.000 0.000 0.296 73 A C -1.473 176.334 177.584 0.371 0.000 1.039 73 A CA -1.302 50.858 52.037 0.203 0.000 0.698 73 A CB 1.219 20.252 19.000 0.054 0.000 1.261 73 A HN 0.686 nan 8.150 nan 0.000 0.405 74 W N 0.956 122.244 121.300 -0.019 0.000 2.937 74 W HA 0.774 5.434 4.660 -0.000 0.000 0.360 74 W C -1.201 175.312 176.519 -0.010 0.000 1.215 74 W CA -0.894 56.441 57.345 -0.016 0.000 1.183 74 W CB 0.817 30.266 29.460 -0.017 0.000 1.458 74 W HN 0.658 nan 8.180 nan 0.000 0.574 75 R N 1.208 121.813 120.500 0.175 0.000 2.664 75 R HA 0.787 5.127 4.340 -0.000 0.000 0.286 75 R C -1.537 174.869 176.300 0.178 0.000 0.967 75 R CA -1.183 54.955 56.100 0.062 0.000 0.933 75 R CB 2.397 32.730 30.300 0.055 0.000 1.146 75 R HN 0.407 nan 8.270 nan 0.000 0.468 76 V N 1.354 121.336 119.914 0.113 0.000 2.709 76 V HA 0.605 4.725 4.120 -0.000 0.000 0.308 76 V C -0.790 175.438 176.094 0.223 0.000 1.062 76 V CA -0.661 61.757 62.300 0.197 0.000 0.901 76 V CB 2.004 33.943 31.823 0.194 0.000 1.003 76 V HN 0.945 nan 8.190 nan 0.000 0.425 77 A N 3.304 126.241 122.820 0.196 0.000 2.324 77 A HA 0.840 5.159 4.320 -0.000 0.000 0.330 77 A C 0.423 178.034 177.584 0.045 0.000 1.165 77 A CA -0.025 52.109 52.037 0.162 0.000 0.813 77 A CB 1.256 20.306 19.000 0.084 0.000 1.197 77 A HN 1.191 nan 8.150 nan 0.000 0.484 78 G N 0.379 109.083 108.800 -0.160 0.000 2.432 78 G HA2 0.279 4.239 3.960 -0.000 0.000 0.239 78 G HA3 0.279 4.239 3.960 -0.000 0.000 0.239 78 G C 0.749 175.487 174.900 -0.269 0.000 1.291 78 G CA 0.293 45.032 45.100 -0.602 0.000 0.863 78 G HN 1.020 nan 8.290 nan 0.000 0.560 79 K N 1.121 121.372 120.400 -0.249 0.000 2.057 79 K HA -0.095 4.225 4.320 -0.000 0.000 0.207 79 K C 1.807 178.345 176.600 -0.103 0.000 1.049 79 K CA 1.733 57.944 56.287 -0.126 0.000 0.931 79 K CB -0.001 32.440 32.500 -0.098 0.000 0.714 79 K HN 0.472 nan 8.250 nan 0.000 0.440 80 N N -0.670 117.954 118.700 -0.126 0.000 2.368 80 N HA -0.053 4.687 4.740 -0.000 0.000 0.176 80 N C 1.449 176.919 175.510 -0.067 0.000 1.021 80 N CA 1.662 54.663 53.050 -0.082 0.000 0.888 80 N CB 0.504 38.946 38.487 -0.076 0.000 0.995 80 N HN 0.519 nan 8.380 nan 0.000 0.437 81 T N -4.433 110.070 114.554 -0.084 0.000 2.955 81 T HA 0.325 4.675 4.350 -0.000 0.000 0.251 81 T C 1.400 176.081 174.700 -0.031 0.000 1.002 81 T CA 0.788 62.858 62.100 -0.049 0.000 0.970 81 T CB 0.684 69.528 68.868 -0.040 0.000 1.091 81 T HN 0.187 nan 8.240 nan 0.000 0.495 82 G N 2.038 110.811 108.800 -0.046 0.000 2.179 82 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.260 82 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.260 82 G C 0.059 174.975 174.900 0.026 0.000 0.977 82 G CA 0.083 45.177 45.100 -0.010 0.000 0.641 82 G HN 0.611 nan 8.290 nan 0.000 0.533 83 K N 1.362 121.785 120.400 0.039 0.000 2.401 83 K HA 0.289 4.609 4.320 -0.000 0.000 0.278 83 K C 0.572 177.288 176.600 0.194 0.000 1.018 83 K CA 0.090 56.437 56.287 0.100 0.000 0.981 83 K CB 0.810 33.377 32.500 0.112 0.000 0.933 83 K HN 0.574 nan 8.250 nan 0.000 0.477 84 E N 2.502 122.784 120.200 0.138 0.000 2.266 84 E HA 0.321 4.671 4.350 -0.000 0.000 0.277 84 E C 0.101 176.735 176.600 0.056 0.000 1.018 84 E CA -0.571 55.905 56.400 0.128 0.000 0.840 84 E CB 1.133 30.875 29.700 0.070 0.000 1.082 84 E HN 0.464 nan 8.360 nan 0.000 0.395 85 I N -1.916 118.641 120.570 -0.021 0.000 2.693 85 I HA 0.660 4.830 4.170 -0.000 0.000 0.303 85 I C 0.126 176.145 176.117 -0.164 0.000 1.025 85 I CA -1.103 60.089 61.300 -0.181 0.000 1.086 85 I CB 1.946 39.675 38.000 -0.452 0.000 1.268 85 I HN 0.433 nan 8.210 nan 0.000 0.440 86 G N 4.233 112.924 108.800 -0.181 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 -0.443 174.273 174.900 -0.306 0.000 1.121 86 G CA -0.480 44.496 45.100 -0.207 0.000 0.886 86 G HN 0.903 nan 8.290 nan 0.000 0.447 87 V N 0.510 120.131 119.914 -0.488 0.000 3.102 87 V HA 1.090 5.210 4.120 -0.000 0.000 0.312 87 V C 0.313 175.909 176.094 -0.831 0.000 1.135 87 V CA -0.196 61.725 62.300 -0.631 0.000 1.022 87 V CB 1.565 32.967 31.823 -0.702 0.000 1.056 87 V HN 1.736 nan 8.190 nan 0.000 0.436 88 G N 0.387 108.791 108.800 -0.659 0.000 2.315 88 G HA2 0.380 4.340 3.960 -0.000 0.000 0.294 88 G HA3 0.380 4.340 3.960 -0.000 0.000 0.294 88 G C -1.512 173.290 174.900 -0.164 0.000 1.300 88 G CA -0.962 43.862 45.100 -0.461 0.000 0.843 88 G HN 0.984 nan 8.290 nan 0.000 0.527 89 L N 1.534 122.758 121.223 0.001 0.000 2.456 89 L HA 0.381 4.721 4.340 -0.000 0.000 0.272 89 L C 1.628 178.497 176.870 -0.001 0.000 1.189 89 L CA -0.278 54.578 54.840 0.027 0.000 0.846 89 L CB 1.060 43.172 42.059 0.089 0.000 1.111 89 L HN 0.808 nan 8.230 nan 0.000 0.475 90 S N 0.579 116.275 115.700 -0.007 0.000 2.576 90 S HA -0.003 4.467 4.470 -0.000 0.000 0.272 90 S C 1.223 175.833 174.600 0.018 0.000 1.352 90 S CA -0.193 58.003 58.200 -0.007 0.000 1.021 90 S CB 1.263 64.458 63.200 -0.007 0.000 0.887 90 S HN 0.759 nan 8.310 nan 0.000 0.542 91 S N 0.552 116.259 115.700 0.012 0.000 2.423 91 S HA -0.119 4.351 4.470 -0.000 0.000 0.231 91 S C 1.008 175.629 174.600 0.035 0.000 1.014 91 S CA 0.978 59.192 58.200 0.023 0.000 0.965 91 S CB -0.596 62.611 63.200 0.011 0.000 0.785 91 S HN 0.763 nan 8.310 nan 0.000 0.495 92 D N 1.732 122.150 120.400 0.030 0.000 2.149 92 D HA 0.049 4.689 4.640 -0.000 0.000 0.201 92 D C 2.114 178.452 176.300 0.063 0.000 0.972 92 D CA 1.111 55.134 54.000 0.039 0.000 0.835 92 D CB -0.417 40.399 40.800 0.026 0.000 0.966 92 D HN 0.437 nan 8.370 nan 0.000 0.476 93 S N 0.585 116.321 115.700 0.060 0.000 2.368 93 S HA -0.079 4.390 4.470 -0.000 0.000 0.225 93 S C 2.227 176.949 174.600 0.204 0.000 1.030 93 S CA 0.549 58.798 58.200 0.082 0.000 0.999 93 S CB -0.206 62.999 63.200 0.009 0.000 0.844 93 S HN 0.241 nan 8.310 nan 0.000 0.459 94 L N 1.052 122.381 121.223 0.176 0.000 2.042 94 L HA -0.097 4.243 4.340 -0.000 0.000 0.210 94 L C 2.654 179.611 176.870 0.145 0.000 1.076 94 L CA 1.340 56.304 54.840 0.207 0.000 0.749 94 L CB -0.455 41.675 42.059 0.119 0.000 0.893 94 L HN 0.236 nan 8.230 nan 0.000 0.432 95 R N 0.524 121.082 120.500 0.097 0.000 2.193 95 R HA -0.129 4.211 4.340 -0.000 0.000 0.229 95 R C 2.197 178.536 176.300 0.066 0.000 1.110 95 R CA 1.000 57.134 56.100 0.057 0.000 0.988 95 R CB -0.013 30.313 30.300 0.043 0.000 0.871 95 R HN 0.323 nan 8.270 nan 0.000 0.458 96 R N -0.146 120.435 120.500 0.135 0.000 2.276 96 R HA 0.044 4.384 4.340 -0.000 0.000 0.203 96 R C 0.721 177.075 176.300 0.090 0.000 1.017 96 R CA 0.199 56.391 56.100 0.153 0.000 1.010 96 R CB 0.092 30.527 30.300 0.224 0.000 0.900 96 R HN -0.009 nan 8.270 nan 0.000 0.469 97 S N 0.748 116.423 115.700 -0.042 0.000 2.549 97 S HA -0.026 4.444 4.470 -0.000 0.000 0.283 97 S C 0.200 174.629 174.600 -0.285 0.000 1.320 97 S CA -0.514 57.406 58.200 -0.467 0.000 1.058 97 S CB 0.822 63.642 63.200 -0.634 0.000 0.882 97 S HN 0.128 nan 8.310 nan 0.000 0.498 98 D N 2.191 122.399 120.400 -0.319 0.000 2.137 98 D HA 0.106 4.746 4.640 -0.000 0.000 0.202 98 D C 0.606 176.800 176.300 -0.176 0.000 0.970 98 D CA 1.119 55.007 54.000 -0.186 0.000 0.837 98 D CB 0.122 40.833 40.800 -0.148 0.000 0.981 98 D HN 0.585 nan 8.370 nan 0.000 0.475 99 S N -1.955 113.602 115.700 -0.238 0.000 2.615 99 S HA 0.571 5.041 4.470 -0.000 0.000 0.269 99 S C -1.025 173.419 174.600 -0.260 0.000 1.161 99 S CA -1.017 57.063 58.200 -0.200 0.000 0.817 99 S CB 1.834 64.943 63.200 -0.152 0.000 1.131 99 S HN -0.123 nan 8.310 nan 0.000 0.467 100 T N 2.204 116.628 114.554 -0.216 0.000 2.779 100 T HA 0.637 4.987 4.350 -0.000 0.000 0.280 100 T C -1.056 173.487 174.700 -0.262 0.000 0.987 100 T CA -0.609 61.349 62.100 -0.236 0.000 0.966 100 T CB 1.131 69.899 68.868 -0.166 0.000 0.933 100 T HN 0.570 nan 8.240 nan 0.000 0.442 101 E N 1.927 121.874 120.200 -0.422 0.000 2.263 101 E HA 0.407 4.757 4.350 -0.000 0.000 0.264 101 E C -0.560 175.784 176.600 -0.426 0.000 0.923 101 E CA -0.979 55.115 56.400 -0.509 0.000 0.802 101 E CB 2.482 31.604 29.700 -0.963 0.000 1.228 101 E HN 0.398 nan 8.360 nan 0.000 0.417 102 K N 1.652 121.927 120.400 -0.207 0.000 2.316 102 K HA 0.293 4.613 4.320 -0.000 0.000 0.267 102 K C -1.433 175.295 176.600 0.214 0.000 1.025 102 K CA -0.499 55.797 56.287 0.014 0.000 0.896 102 K CB 0.643 33.172 32.500 0.048 0.000 1.124 102 K HN 0.256 nan 8.250 nan 0.000 0.451 103 W N 3.081 124.514 121.300 0.222 0.000 2.739 103 W HA 0.277 4.937 4.660 0.000 0.000 0.331 103 W C -0.155 176.502 176.519 0.230 0.000 1.049 103 W CA -1.476 55.934 57.345 0.108 0.000 1.234 103 W CB 0.700 30.085 29.460 -0.124 0.000 1.404 103 W HN 0.764 nan 8.180 nan 0.000 0.477 104 N N 1.276 120.189 118.700 0.355 0.000 2.725 104 N HA -0.183 4.557 4.740 -0.000 0.000 0.251 104 N C 1.048 176.708 175.510 0.251 0.000 1.031 104 N CA 2.145 55.358 53.050 0.272 0.000 0.720 104 N CB -0.784 37.872 38.487 0.280 0.000 0.930 104 N HN 0.950 nan 8.380 nan 0.000 0.543 105 G N -2.868 106.055 108.800 0.205 0.000 2.205 105 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.261 105 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.261 105 G C 0.178 175.162 174.900 0.140 0.000 0.980 105 G CA 0.938 46.125 45.100 0.145 0.000 0.632 105 G HN 1.466 nan 8.290 nan 0.000 0.533 106 V N -3.166 116.878 119.914 0.217 0.000 3.040 106 V HA 0.838 4.958 4.120 -0.000 0.000 0.312 106 V C -0.345 175.827 176.094 0.129 0.000 1.115 106 V CA -1.781 60.588 62.300 0.114 0.000 0.998 106 V CB 1.873 33.703 31.823 0.012 0.000 1.042 106 V HN 0.090 nan 8.190 nan 0.000 0.433 107 N N 2.154 120.833 118.700 -0.036 0.000 2.470 107 N HA 0.366 5.105 4.740 -0.000 0.000 0.268 107 N C -1.366 174.036 175.510 -0.180 0.000 1.136 107 N CA 0.222 53.231 53.050 -0.069 0.000 0.961 107 N CB 0.662 39.094 38.487 -0.092 0.000 1.067 107 N HN 0.818 nan 8.380 nan 0.000 0.468 108 W N 2.386 123.524 121.300 -0.270 0.000 2.532 108 W HA 0.443 5.103 4.660 0.000 0.000 0.321 108 W C 0.282 176.587 176.519 -0.357 0.000 1.037 108 W CA -0.600 56.584 57.345 -0.269 0.000 1.220 108 W CB 0.767 30.019 29.460 -0.346 0.000 1.361 108 W HN 0.142 nan 8.180 nan 0.000 0.468 109 M N 3.384 122.977 119.600 -0.012 0.000 2.200 109 M HA 0.224 4.704 4.480 -0.000 0.000 0.355 109 M C 0.729 176.856 176.300 -0.288 0.000 1.283 109 M CA 0.116 55.304 55.300 -0.186 0.000 1.124 109 M CB 0.674 33.206 32.600 -0.114 0.000 1.625 109 M HN 0.484 nan 8.290 nan 0.000 0.463 110 T N 0.306 114.530 114.554 -0.550 0.000 2.929 110 T HA 0.755 5.105 4.350 -0.000 0.000 0.284 110 T C -0.724 173.402 174.700 -0.955 0.000 1.014 110 T CA -0.606 61.209 62.100 -0.475 0.000 1.051 110 T CB 0.986 69.719 68.868 -0.225 0.000 1.028 110 T HN 0.399 nan 8.240 nan 0.000 0.485 111 F N 0.288 119.978 119.950 -0.432 0.000 2.601 111 F HA 0.435 4.962 4.527 -0.000 0.000 0.309 111 F C 0.344 175.929 175.800 -0.358 0.000 1.089 111 F CA -1.274 56.431 58.000 -0.492 0.000 0.940 111 F CB 1.949 40.439 39.000 -0.851 0.000 1.273 111 F HN 0.693 nan 8.300 nan 0.000 0.450 112 N N 0.395 119.126 118.700 0.051 0.000 2.454 112 N HA -0.014 4.726 4.740 -0.000 0.000 0.260 112 N C 1.009 176.687 175.510 0.280 0.000 1.218 112 N CA 0.186 53.313 53.050 0.129 0.000 0.904 112 N CB 0.937 39.494 38.487 0.116 0.000 1.065 112 N HN 0.643 nan 8.380 nan 0.000 0.462 113 S N 2.684 118.586 115.700 0.337 0.000 2.500 113 S HA -0.050 4.420 4.470 -0.000 0.000 0.239 113 S C 1.033 175.807 174.600 0.291 0.000 0.989 113 S CA 0.915 59.384 58.200 0.449 0.000 0.951 113 S CB -0.258 63.120 63.200 0.296 0.000 0.759 113 S HN 0.619 nan 8.310 nan 0.000 0.523 114 N N 1.276 120.107 118.700 0.219 0.000 2.353 114 N HA 0.097 4.837 4.740 -0.000 0.000 0.185 114 N C -0.517 175.086 175.510 0.154 0.000 1.098 114 N CA 0.233 53.373 53.050 0.149 0.000 0.872 114 N CB 0.017 38.568 38.487 0.106 0.000 0.970 114 N HN 0.406 nan 8.380 nan 0.000 0.467 115 D N 1.025 121.556 120.400 0.219 0.000 2.255 115 D HA 0.108 4.748 4.640 -0.000 0.000 0.249 115 D C 0.653 177.073 176.300 0.199 0.000 1.078 115 D CA 0.163 54.278 54.000 0.192 0.000 0.896 115 D CB 1.490 42.410 40.800 0.199 0.000 1.194 115 D HN 0.118 nan 8.370 nan 0.000 0.429 116 T N -0.716 113.905 114.554 0.111 0.000 2.929 116 T HA 0.712 5.062 4.350 -0.000 0.000 0.284 116 T C 0.110 174.835 174.700 0.041 0.000 1.014 116 T CA -0.858 61.284 62.100 0.069 0.000 1.051 116 T CB 0.949 69.836 68.868 0.032 0.000 1.028 116 T HN 0.193 nan 8.240 nan 0.000 0.485 117 L N 1.258 122.485 121.223 0.006 0.000 2.354 117 L HA 0.556 4.896 4.340 -0.000 0.000 0.264 117 L C -0.709 176.148 176.870 -0.022 0.000 1.008 117 L CA -1.222 53.591 54.840 -0.046 0.000 0.819 117 L CB 2.142 44.114 42.059 -0.144 0.000 1.339 117 L HN 0.698 nan 8.230 nan 0.000 0.420 118 D N 2.698 123.086 120.400 -0.021 0.000 2.192 118 D HA 0.449 5.089 4.640 -0.000 0.000 0.246 118 D C -0.470 175.819 176.300 -0.019 0.000 1.042 118 D CA -0.318 53.673 54.000 -0.014 0.000 0.847 118 D CB 2.715 43.507 40.800 -0.012 0.000 1.186 118 D HN 0.083 nan 8.370 nan 0.000 0.461 119 I N 2.124 122.681 120.570 -0.021 0.000 2.359 119 I HA 0.282 4.452 4.170 -0.000 0.000 0.294 119 I C 0.599 176.669 176.117 -0.078 0.000 0.987 119 I CA -0.853 60.418 61.300 -0.049 0.000 1.225 119 I CB 1.143 39.125 38.000 -0.029 0.000 1.366 119 I HN 0.131 nan 8.210 nan 0.000 0.466 120 V N 4.311 124.156 119.914 -0.115 0.000 3.126 120 V HA 0.582 4.702 4.120 -0.000 0.000 0.314 120 V C -0.246 175.750 176.094 -0.163 0.000 1.138 120 V CA -1.200 61.033 62.300 -0.113 0.000 1.034 120 V CB 2.167 33.940 31.823 -0.084 0.000 1.075 120 V HN 0.470 nan 8.190 nan 0.000 0.442 121 L N 3.189 124.325 121.223 -0.146 0.000 2.456 121 L HA 0.349 4.688 4.340 -0.000 0.000 0.277 121 L C 1.043 177.830 176.870 -0.137 0.000 1.124 121 L CA 0.120 54.862 54.840 -0.163 0.000 0.880 121 L CB 0.764 42.737 42.059 -0.143 0.000 1.192 121 L HN 1.023 nan 8.230 nan 0.000 0.463 122 T N 0.607 115.067 114.554 -0.157 0.000 2.860 122 T HA 0.572 4.921 4.350 -0.000 0.000 0.299 122 T C 0.773 175.419 174.700 -0.090 0.000 1.045 122 T CA 0.035 62.063 62.100 -0.121 0.000 1.071 122 T CB 1.636 70.422 68.868 -0.136 0.000 0.985 122 T HN 0.958 nan 8.240 nan 0.000 0.537 123 G N 2.224 110.985 108.800 -0.066 0.000 2.645 123 G HA2 -0.096 3.864 3.960 -0.000 0.000 0.239 123 G HA3 -0.096 3.864 3.960 -0.000 0.000 0.239 123 G C -2.432 172.440 174.900 -0.047 0.000 1.331 123 G CA -0.463 44.607 45.100 -0.050 0.000 0.890 123 G HN 0.939 nan 8.290 nan 0.000 0.572 124 P HA 0.474 nan 4.420 nan 0.000 0.271 124 P C 0.421 177.696 177.300 -0.042 0.000 1.233 124 P CA 0.554 63.633 63.100 -0.035 0.000 0.789 124 P CB 0.017 31.700 31.700 -0.028 0.000 0.951 125 A N 1.684 124.482 122.820 -0.038 0.000 2.584 125 A HA -0.043 4.277 4.320 -0.000 0.000 0.239 125 A C 0.348 177.905 177.584 -0.045 0.000 1.043 125 A CA 0.513 52.525 52.037 -0.041 0.000 0.756 125 A CB -0.733 18.247 19.000 -0.032 0.000 0.963 125 A HN 0.526 nan 8.150 nan 0.000 0.511 126 Q N 1.093 120.859 119.800 -0.057 0.000 2.309 126 Q HA 0.301 4.641 4.340 -0.000 0.000 0.264 126 Q C -0.643 175.324 176.000 -0.055 0.000 1.008 126 Q CA -0.452 55.314 55.803 -0.062 0.000 0.853 126 Q CB 1.691 30.374 28.738 -0.092 0.000 1.314 126 Q HN 0.846 nan 8.270 nan 0.000 0.448 127 N N 1.138 119.813 118.700 -0.042 0.000 2.439 127 N HA 0.301 5.041 4.740 -0.000 0.000 0.249 127 N C -1.454 174.040 175.510 -0.027 0.000 1.003 127 N CA -0.237 52.795 53.050 -0.029 0.000 0.942 127 N CB 0.868 39.346 38.487 -0.015 0.000 1.115 127 N HN 0.195 nan 8.380 nan 0.000 0.505 128 V N 2.650 122.546 119.914 -0.029 0.000 2.435 128 V HA 0.302 4.422 4.120 -0.000 0.000 0.290 128 V C 0.280 176.405 176.094 0.051 0.000 1.030 128 V CA -0.693 61.591 62.300 -0.027 0.000 0.881 128 V CB 1.594 33.352 31.823 -0.109 0.000 0.983 128 V HN 0.604 nan 8.190 nan 0.000 0.445 129 T N 4.136 118.766 114.554 0.126 0.000 2.884 129 T HA 0.391 4.741 4.350 -0.000 0.000 0.298 129 T C 0.585 175.395 174.700 0.184 0.000 0.998 129 T CA -0.057 62.124 62.100 0.135 0.000 1.124 129 T CB 1.070 70.009 68.868 0.119 0.000 0.931 129 T HN 0.968 nan 8.240 nan 0.000 0.531 130 A N 3.672 126.553 122.820 0.102 0.000 2.540 130 A HA 0.348 4.668 4.320 -0.000 0.000 0.264 130 A C 0.473 178.082 177.584 0.041 0.000 1.080 130 A CA 0.157 52.245 52.037 0.084 0.000 0.776 130 A CB -0.346 18.679 19.000 0.042 0.000 1.011 130 A HN 0.853 nan 8.150 nan 0.000 0.514 131 D N 0.302 120.721 120.400 0.031 0.000 2.713 131 D HA 0.417 5.057 4.640 -0.000 0.000 0.306 131 D C -1.082 175.102 176.300 -0.194 0.000 1.299 131 D CA -0.201 53.689 54.000 -0.183 0.000 0.823 131 D CB 1.320 41.846 40.800 -0.457 0.000 1.353 131 D HN 0.267 nan 8.370 nan 0.000 0.447 132 T N 1.433 115.818 114.554 -0.282 0.000 2.758 132 T HA 0.465 4.815 4.350 -0.000 0.000 0.285 132 T C -0.814 173.711 174.700 -0.291 0.000 0.981 132 T CA -0.201 61.808 62.100 -0.151 0.000 0.965 132 T CB 0.037 68.862 68.868 -0.071 0.000 0.927 132 T HN 0.100 nan 8.240 nan 0.000 0.448 133 Y N 4.471 124.779 120.300 0.013 0.000 2.342 133 Y HA 0.387 4.936 4.550 -0.000 0.000 0.338 133 Y C -1.779 174.143 175.900 0.035 0.000 0.965 133 Y CA -2.724 55.389 58.100 0.020 0.000 1.159 133 Y CB 0.777 39.242 38.460 0.008 0.000 1.157 133 Y HN 0.435 nan 8.280 nan 0.000 0.486 134 P HA 0.347 nan 4.420 nan 0.000 0.281 134 P C -0.708 176.700 177.300 0.180 0.000 1.252 134 P CA 0.024 63.202 63.100 0.130 0.000 0.778 134 P CB 1.446 33.198 31.700 0.086 0.000 0.895 135 I N 2.380 123.055 120.570 0.174 0.000 2.447 135 I HA 0.278 4.448 4.170 -0.000 0.000 0.287 135 I C -0.102 176.129 176.117 0.189 0.000 1.023 135 I CA -0.310 61.138 61.300 0.246 0.000 1.083 135 I CB 2.219 40.355 38.000 0.227 0.000 1.245 135 I HN 0.198 nan 8.210 nan 0.000 0.434 136 T N 7.011 121.669 114.554 0.172 0.000 2.824 136 T HA 0.627 4.977 4.350 -0.000 0.000 0.282 136 T C -0.342 174.370 174.700 0.021 0.000 0.993 136 T CA -0.493 61.653 62.100 0.077 0.000 0.967 136 T CB 1.471 70.356 68.868 0.029 0.000 0.960 136 T HN 0.262 nan 8.240 nan 0.000 0.441 137 L N 2.386 123.633 121.223 0.039 0.000 2.334 137 L HA 0.617 4.957 4.340 -0.000 0.000 0.273 137 L C -0.485 176.406 176.870 0.036 0.000 1.013 137 L CA -1.049 53.798 54.840 0.011 0.000 0.816 137 L CB 1.826 43.940 42.059 0.092 0.000 1.278 137 L HN 0.513 nan 8.230 nan 0.000 0.431 138 D N 1.556 121.993 120.400 0.061 0.000 2.344 138 D HA 0.500 5.140 4.640 -0.000 0.000 0.239 138 D C -1.140 175.365 176.300 0.341 0.000 1.064 138 D CA -0.177 53.929 54.000 0.176 0.000 0.829 138 D CB 1.983 42.907 40.800 0.206 0.000 1.129 138 D HN 0.057 nan 8.370 nan 0.000 0.506 139 V N 3.911 123.972 119.914 0.245 0.000 2.555 139 V HA 0.532 4.652 4.120 -0.000 0.000 0.302 139 V C -0.352 175.811 176.094 0.116 0.000 1.038 139 V CA -0.937 61.512 62.300 0.249 0.000 0.887 139 V CB 1.884 33.763 31.823 0.093 0.000 0.991 139 V HN 0.414 nan 8.190 nan 0.000 0.434 140 V N 3.784 123.754 119.914 0.094 0.000 2.588 140 V HA 0.950 5.070 4.120 -0.000 0.000 0.304 140 V C 0.130 176.158 176.094 -0.109 0.000 1.042 140 V CA 0.122 62.305 62.300 -0.196 0.000 0.877 140 V CB 1.827 33.309 31.823 -0.569 0.000 0.996 140 V HN 1.011 nan 8.190 nan 0.000 0.425 141 G N 5.103 113.745 108.800 -0.262 0.000 2.626 141 G HA2 0.559 4.519 3.960 -0.000 0.000 0.304 141 G HA3 0.559 4.519 3.960 -0.000 0.000 0.304 141 G C -1.593 173.065 174.900 -0.403 0.000 1.385 141 G CA -0.424 44.575 45.100 -0.169 0.000 0.957 141 G HN 0.673 nan 8.290 nan 0.000 0.504 142 Y N 2.032 122.209 120.300 -0.206 0.000 2.425 142 Y HA 0.232 4.782 4.550 -0.000 0.000 0.347 142 Y C 0.967 176.799 175.900 -0.113 0.000 0.976 142 Y CA -0.550 57.413 58.100 -0.227 0.000 1.190 142 Y CB 1.134 39.386 38.460 -0.348 0.000 1.136 142 Y HN 0.269 nan 8.280 nan 0.000 0.517 143 Q N 4.527 124.336 119.800 0.014 0.000 2.313 143 Q HA 0.192 4.532 4.340 -0.000 0.000 0.266 143 Q C -1.663 174.354 176.000 0.028 0.000 0.989 143 Q CA -1.393 54.418 55.803 0.013 0.000 0.890 143 Q CB 0.598 29.328 28.738 -0.014 0.000 1.200 143 Q HN 0.573 nan 8.270 nan 0.000 0.396 144 P HA 0.000 nan 4.420 nan 0.000 0.216 144 P CA 0.000 63.113 63.100 0.021 0.000 0.800 144 P CB 0.000 31.715 31.700 0.025 0.000 0.726