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 1jdt_1_A DATA FIRST_RESID 2 DATA SEQUENCE NPVHILAKKG EVAERVLVVG DPGRARLLST LLQNPKLTNE NRGFLVYTGK DATA SEQUENCE YNGETVSIAT HGIGGPSIAI VLEELAMLGA NVFIRYGTTG ALVPYINLGE DATA SEQUENCE YIIVTGASYN QGGLFYQYLR DNACVASTPD FELTNKLVTS FSKRNLKYYV DATA SEQUENCE GNVFSSDAFY AEDEEFVKKW SSRGNIAVEM ECATLFTLSK VKGWKSATVL DATA SEQUENCE VVSDNLAKXX XXITKEELEK SVMDGAKAVL DTLTS 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 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.519 175.510 0.015 0.000 1.280 2 N CA 0.000 53.059 53.050 0.014 0.000 0.885 2 N CB 0.000 38.491 38.487 0.007 0.000 1.341 3 P HA 0.009 nan 4.420 nan 0.000 0.264 3 P C 0.538 177.843 177.300 0.009 0.000 1.183 3 P CA -0.249 62.868 63.100 0.028 0.000 0.763 3 P CB 0.717 32.427 31.700 0.017 0.000 0.807 4 V N -1.177 118.744 119.914 0.010 0.000 3.477 4 V HA 0.181 4.301 4.120 -0.000 0.000 0.297 4 V C 0.728 176.667 176.094 -0.258 0.000 1.433 4 V CA 0.615 62.843 62.300 -0.120 0.000 1.052 4 V CB -0.747 30.967 31.823 -0.181 0.000 0.895 4 V HN 0.489 nan 8.190 nan 0.000 0.438 5 H N 0.469 119.495 119.070 -0.073 0.000 2.426 5 H HA 0.511 5.067 4.556 -0.000 0.000 0.286 5 H C 0.660 175.936 175.328 -0.086 0.000 0.990 5 H CA 0.379 56.367 56.048 -0.100 0.000 1.237 5 H CB 0.606 30.230 29.762 -0.230 0.000 1.466 5 H HN 0.305 nan 8.280 nan 0.000 0.525 6 I N 2.789 123.374 120.570 0.025 0.000 2.306 6 I HA 0.091 4.261 4.170 -0.000 0.000 0.288 6 I C -0.074 176.044 176.117 0.002 0.000 1.036 6 I CA -0.046 61.255 61.300 0.002 0.000 1.221 6 I CB 1.387 39.365 38.000 -0.036 0.000 1.385 6 I HN 0.193 nan 8.210 nan 0.000 0.472 7 L N 6.304 127.530 121.223 0.005 0.000 2.715 7 L HA 0.315 4.655 4.340 -0.000 0.000 0.238 7 L C 1.182 178.047 176.870 -0.008 0.000 1.212 7 L CA -0.214 54.623 54.840 -0.004 0.000 1.017 7 L CB -0.629 41.427 42.059 -0.006 0.000 1.269 7 L HN 0.603 nan 8.230 nan 0.000 0.452 8 A N 0.731 123.546 122.820 -0.009 0.000 2.407 8 A HA 0.319 4.639 4.320 -0.000 0.000 0.248 8 A C 0.339 177.918 177.584 -0.009 0.000 1.082 8 A CA -0.213 51.817 52.037 -0.012 0.000 0.785 8 A CB 0.310 19.301 19.000 -0.014 0.000 1.020 8 A HN 0.323 nan 8.150 nan 0.000 0.489 9 K N 1.376 121.771 120.400 -0.008 0.000 2.154 9 K HA 0.234 4.554 4.320 -0.000 0.000 0.264 9 K C 0.244 176.841 176.600 -0.005 0.000 1.008 9 K CA -0.527 55.757 56.287 -0.005 0.000 0.937 9 K CB 0.876 33.373 32.500 -0.005 0.000 1.002 9 K HN 0.720 nan 8.250 nan 0.000 0.469 10 K N 0.444 120.842 120.400 -0.003 0.000 2.380 10 K HA -0.025 4.295 4.320 -0.000 0.000 0.267 10 K C 0.767 177.365 176.600 -0.004 0.000 0.990 10 K CA 1.108 57.394 56.287 -0.003 0.000 0.946 10 K CB 0.210 32.710 32.500 0.001 0.000 0.937 10 K HN 0.772 nan 8.250 nan 0.000 0.491 11 G N 2.538 111.335 108.800 -0.006 0.000 2.253 11 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.251 11 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.251 11 G C 0.584 175.481 174.900 -0.005 0.000 0.998 11 G CA 0.511 45.607 45.100 -0.005 0.000 0.621 11 G HN 0.770 nan 8.290 nan 0.000 0.524 12 E N -0.453 119.744 120.200 -0.005 0.000 2.474 12 E HA 0.326 4.676 4.350 -0.000 0.000 0.194 12 E C 0.220 176.817 176.600 -0.005 0.000 1.041 12 E CA 0.273 56.671 56.400 -0.003 0.000 0.874 12 E CB 0.894 30.591 29.700 -0.005 0.000 0.914 12 E HN 0.336 nan 8.360 nan 0.000 0.498 13 V N 1.628 121.536 119.914 -0.011 0.000 2.417 13 V HA 0.433 4.553 4.120 -0.000 0.000 0.291 13 V C 0.153 176.228 176.094 -0.032 0.000 1.024 13 V CA -0.795 61.495 62.300 -0.017 0.000 0.861 13 V CB 1.393 33.205 31.823 -0.019 0.000 0.985 13 V HN 0.119 nan 8.190 nan 0.000 0.436 14 A N 3.322 126.119 122.820 -0.038 0.000 2.313 14 A HA 0.404 4.724 4.320 -0.000 0.000 0.261 14 A C 1.036 178.556 177.584 -0.108 0.000 1.090 14 A CA -0.153 51.850 52.037 -0.056 0.000 0.807 14 A CB 0.240 19.213 19.000 -0.044 0.000 1.055 14 A HN 0.923 nan 8.150 nan 0.000 0.492 15 E N -0.172 119.961 120.200 -0.111 0.000 2.152 15 E HA -0.098 4.252 4.350 -0.000 0.000 0.192 15 E C 0.027 176.475 176.600 -0.254 0.000 0.983 15 E CA 0.814 57.116 56.400 -0.164 0.000 0.818 15 E CB 0.052 29.686 29.700 -0.110 0.000 0.758 15 E HN 0.492 nan 8.360 nan 0.000 0.467 16 R N 0.518 120.904 120.500 -0.189 0.000 2.265 16 R HA 0.314 4.654 4.340 -0.000 0.000 0.319 16 R C -1.088 175.102 176.300 -0.182 0.000 1.006 16 R CA -0.207 55.770 56.100 -0.205 0.000 0.880 16 R CB 1.626 31.855 30.300 -0.118 0.000 1.077 16 R HN -0.160 nan 8.270 nan 0.000 0.454 17 V N 4.073 123.851 119.914 -0.228 0.000 2.656 17 V HA 0.380 4.500 4.120 -0.000 0.000 0.307 17 V C -1.177 174.935 176.094 0.030 0.000 1.051 17 V CA -1.019 61.234 62.300 -0.078 0.000 0.893 17 V CB 2.030 33.840 31.823 -0.022 0.000 0.999 17 V HN 0.461 nan 8.190 nan 0.000 0.426 18 L N 6.774 128.032 121.223 0.058 0.000 2.262 18 L HA 0.690 5.030 4.340 -0.000 0.000 0.288 18 L C -0.208 176.755 176.870 0.154 0.000 1.035 18 L CA -0.167 54.726 54.840 0.088 0.000 0.820 18 L CB 1.346 43.424 42.059 0.032 0.000 1.204 18 L HN 0.607 nan 8.230 nan 0.000 0.424 19 V N 4.943 124.985 119.914 0.212 0.000 2.427 19 V HA 0.894 5.014 4.120 -0.000 0.000 0.286 19 V C -0.263 175.977 176.094 0.242 0.000 1.034 19 V CA -0.447 62.001 62.300 0.246 0.000 0.893 19 V CB 1.334 33.340 31.823 0.305 0.000 0.982 19 V HN 0.723 nan 8.190 nan 0.000 0.452 20 V N 1.790 121.749 119.914 0.075 0.000 2.962 20 V HA 0.895 5.015 4.120 -0.000 0.000 0.313 20 V C 0.918 176.632 176.094 -0.633 0.000 1.099 20 V CA 0.222 62.453 62.300 -0.116 0.000 0.971 20 V CB 1.456 33.261 31.823 -0.030 0.000 1.028 20 V HN 0.997 nan 8.190 nan 0.000 0.430 21 G N 0.921 109.292 108.800 -0.715 0.000 2.430 21 G HA2 -0.040 3.920 3.960 -0.000 0.000 0.216 21 G HA3 -0.040 3.920 3.960 -0.000 0.000 0.216 21 G C 0.363 175.061 174.900 -0.337 0.000 1.146 21 G CA 0.858 45.508 45.100 -0.750 0.000 0.793 21 G HN 0.836 nan 8.290 nan 0.000 0.537 22 D N 0.211 120.478 120.400 -0.221 0.000 2.313 22 D HA 0.303 4.943 4.640 -0.000 0.000 0.239 22 D C -1.419 174.816 176.300 -0.107 0.000 1.142 22 D CA -2.484 51.428 54.000 -0.146 0.000 0.847 22 D CB 1.932 42.666 40.800 -0.110 0.000 1.082 22 D HN -0.057 nan 8.370 nan 0.000 0.480 23 P HA -0.058 nan 4.420 nan 0.000 0.217 23 P C 1.288 178.592 177.300 0.006 0.000 1.148 23 P CA 1.050 64.121 63.100 -0.047 0.000 0.828 23 P CB 0.238 31.888 31.700 -0.083 0.000 0.783 24 G N -0.341 108.445 108.800 -0.023 0.000 2.432 24 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.219 24 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.219 24 G C 1.759 176.652 174.900 -0.011 0.000 1.135 24 G CA 0.411 45.504 45.100 -0.011 0.000 0.767 24 G HN 0.232 nan 8.290 nan 0.000 0.550 25 R N 0.309 120.795 120.500 -0.023 0.000 2.115 25 R HA 0.152 4.492 4.340 -0.000 0.000 0.226 25 R C 2.839 179.143 176.300 0.007 0.000 1.100 25 R CA 1.108 57.197 56.100 -0.018 0.000 0.980 25 R CB -0.244 30.031 30.300 -0.041 0.000 0.875 25 R HN 0.276 nan 8.270 nan 0.000 0.445 26 A N 1.051 123.893 122.820 0.038 0.000 1.902 26 A HA -0.209 4.111 4.320 -0.000 0.000 0.217 26 A C 2.150 179.742 177.584 0.015 0.000 1.181 26 A CA 1.539 53.638 52.037 0.102 0.000 0.623 26 A CB -0.503 18.618 19.000 0.203 0.000 0.818 26 A HN 0.357 nan 8.150 nan 0.000 0.443 27 R N -0.846 119.662 120.500 0.014 0.000 2.066 27 R HA -0.106 4.234 4.340 -0.000 0.000 0.232 27 R C 2.078 178.245 176.300 -0.220 0.000 1.131 27 R CA 1.591 57.565 56.100 -0.211 0.000 0.955 27 R CB -0.461 29.836 30.300 -0.004 0.000 0.851 27 R HN 0.429 nan 8.270 nan 0.000 0.432 28 L N 1.031 122.197 121.223 -0.095 0.000 2.012 28 L HA -0.148 4.192 4.340 -0.000 0.000 0.210 28 L C 1.865 178.693 176.870 -0.070 0.000 1.073 28 L CA 1.798 56.598 54.840 -0.067 0.000 0.748 28 L CB -0.492 41.552 42.059 -0.026 0.000 0.891 28 L HN 0.282 nan 8.230 nan 0.000 0.431 29 L N -0.439 120.752 121.223 -0.053 0.000 2.201 29 L HA -0.125 4.215 4.340 -0.000 0.000 0.212 29 L C 2.583 179.402 176.870 -0.084 0.000 1.105 29 L CA 1.108 55.930 54.840 -0.030 0.000 0.775 29 L CB -0.730 41.346 42.059 0.028 0.000 0.913 29 L HN 0.536 nan 8.230 nan 0.000 0.440 30 S N -1.995 113.584 115.700 -0.202 0.000 2.442 30 S HA -0.182 4.288 4.470 -0.000 0.000 0.236 30 S C 1.862 176.364 174.600 -0.164 0.000 1.007 30 S CA 1.484 59.525 58.200 -0.265 0.000 0.965 30 S CB -0.594 62.155 63.200 -0.751 0.000 0.773 30 S HN 0.304 nan 8.310 nan 0.000 0.504 31 T N 2.137 116.608 114.554 -0.137 0.000 2.929 31 T HA 0.169 4.519 4.350 -0.000 0.000 0.271 31 T C 1.272 175.961 174.700 -0.018 0.000 1.085 31 T CA 1.012 63.069 62.100 -0.073 0.000 1.125 31 T CB -0.435 68.398 68.868 -0.058 0.000 0.874 31 T HN 0.439 nan 8.240 nan 0.000 0.494 32 L N 0.175 121.400 121.223 0.003 0.000 2.558 32 L HA 0.310 4.650 4.340 -0.000 0.000 0.225 32 L C 0.537 177.493 176.870 0.143 0.000 1.128 32 L CA 0.062 54.945 54.840 0.073 0.000 0.868 32 L CB -0.138 41.964 42.059 0.073 0.000 1.006 32 L HN 0.166 nan 8.230 nan 0.000 0.454 33 L N -0.348 120.926 121.223 0.085 0.000 2.416 33 L HA 0.281 4.621 4.340 -0.000 0.000 0.262 33 L C 0.073 176.984 176.870 0.069 0.000 1.093 33 L CA -0.531 54.381 54.840 0.119 0.000 0.801 33 L CB 0.860 42.963 42.059 0.073 0.000 1.191 33 L HN 0.063 nan 8.230 nan 0.000 0.459 34 Q N 1.240 121.078 119.800 0.064 0.000 2.274 34 Q HA 0.154 4.494 4.340 -0.000 0.000 0.256 34 Q C -0.225 175.793 176.000 0.031 0.000 0.927 34 Q CA -0.221 55.599 55.803 0.028 0.000 0.939 34 Q CB 0.841 29.584 28.738 0.009 0.000 1.201 34 Q HN 0.546 nan 8.270 nan 0.000 0.426 35 N N 2.092 120.806 118.700 0.023 0.000 2.696 35 N HA -0.133 4.607 4.740 -0.000 0.000 0.256 35 N C -2.475 173.062 175.510 0.045 0.000 1.031 35 N CA -0.665 52.401 53.050 0.028 0.000 0.730 35 N CB -0.119 38.382 38.487 0.023 0.000 0.894 35 N HN 0.334 nan 8.380 nan 0.000 0.544 36 P HA 0.116 nan 4.420 nan 0.000 0.268 36 P C -0.644 176.736 177.300 0.133 0.000 1.204 36 P CA 0.439 63.591 63.100 0.086 0.000 0.768 36 P CB 0.672 32.389 31.700 0.028 0.000 0.842 37 K N 2.707 123.206 120.400 0.164 0.000 2.345 37 K HA 0.384 4.704 4.320 -0.000 0.000 0.255 37 K C -0.526 176.162 176.600 0.147 0.000 0.934 37 K CA -0.823 55.546 56.287 0.137 0.000 0.801 37 K CB 1.982 34.525 32.500 0.071 0.000 1.137 37 K HN 0.473 nan 8.250 nan 0.000 0.424 38 L N 3.870 125.140 121.223 0.078 0.000 2.363 38 L HA 0.067 4.407 4.340 -0.000 0.000 0.286 38 L C 1.098 177.891 176.870 -0.128 0.000 1.106 38 L CA 0.213 54.950 54.840 -0.172 0.000 0.859 38 L CB 0.411 42.371 42.059 -0.165 0.000 1.223 38 L HN 0.794 nan 8.230 nan 0.000 0.446 39 T N 0.537 115.009 114.554 -0.137 0.000 3.100 39 T HA 0.096 4.446 4.350 -0.000 0.000 0.253 39 T C 0.503 175.157 174.700 -0.076 0.000 1.118 39 T CA -0.041 62.014 62.100 -0.074 0.000 1.058 39 T CB -0.135 68.709 68.868 -0.041 0.000 0.953 39 T HN 0.589 nan 8.240 nan 0.000 0.515 40 N N 0.444 119.073 118.700 -0.119 0.000 2.710 40 N HA 0.204 4.944 4.740 -0.000 0.000 0.257 40 N C -0.458 175.001 175.510 -0.086 0.000 1.140 40 N CA -0.504 52.504 53.050 -0.071 0.000 0.953 40 N CB 1.489 39.960 38.487 -0.027 0.000 1.664 40 N HN 0.285 nan 8.380 nan 0.000 0.497 41 E N 0.880 121.057 120.200 -0.038 0.000 2.702 41 E HA 0.163 4.513 4.350 -0.000 0.000 0.225 41 E C -0.560 176.055 176.600 0.025 0.000 0.942 41 E CA -0.479 55.904 56.400 -0.028 0.000 1.210 41 E CB -0.030 29.643 29.700 -0.046 0.000 1.143 41 E HN 0.432 nan 8.360 nan 0.000 0.544 42 N N 2.231 120.962 118.700 0.052 0.000 2.412 42 N HA -0.054 4.686 4.740 -0.000 0.000 0.254 42 N C -0.047 175.573 175.510 0.183 0.000 1.232 42 N CA 0.633 53.733 53.050 0.083 0.000 0.880 42 N CB 0.268 38.793 38.487 0.065 0.000 1.076 42 N HN 0.242 nan 8.380 nan 0.000 0.458 43 R N 1.949 122.539 120.500 0.149 0.000 3.932 43 R HA -0.246 4.094 4.340 -0.000 0.000 0.318 43 R C 0.969 177.297 176.300 0.048 0.000 1.219 43 R CA 0.875 57.093 56.100 0.197 0.000 0.889 43 R CB -1.946 28.614 30.300 0.434 0.000 1.309 43 R HN 1.016 nan 8.270 nan 0.000 0.537 44 G N -1.055 107.737 108.800 -0.014 0.000 2.205 44 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.261 44 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.261 44 G C 0.105 174.864 174.900 -0.234 0.000 0.980 44 G CA 0.271 45.273 45.100 -0.163 0.000 0.632 44 G HN 0.288 nan 8.290 nan 0.000 0.533 45 F N 2.179 122.119 119.950 -0.016 0.000 2.651 45 F HA 0.478 5.005 4.527 -0.000 0.000 0.347 45 F C 1.336 177.105 175.800 -0.051 0.000 1.284 45 F CA -0.418 57.568 58.000 -0.023 0.000 1.175 45 F CB 0.157 39.155 39.000 -0.003 0.000 1.542 45 F HN 0.010 nan 8.300 nan 0.000 0.661 46 L N 3.304 124.541 121.223 0.024 0.000 2.455 46 L HA 0.265 4.605 4.340 -0.000 0.000 0.272 46 L C -0.136 176.684 176.870 -0.085 0.000 1.174 46 L CA -0.345 54.445 54.840 -0.083 0.000 0.869 46 L CB 0.332 42.348 42.059 -0.073 0.000 1.130 46 L HN 0.142 nan 8.230 nan 0.000 0.474 47 V N 3.891 123.671 119.914 -0.224 0.000 2.531 47 V HA 0.401 4.521 4.120 -0.000 0.000 0.301 47 V C -0.853 175.068 176.094 -0.290 0.000 1.034 47 V CA -0.653 61.569 62.300 -0.129 0.000 0.865 47 V CB 1.605 33.401 31.823 -0.045 0.000 0.995 47 V HN 0.401 nan 8.190 nan 0.000 0.424 48 Y N 1.592 121.910 120.300 0.029 0.000 2.429 48 Y HA 0.720 5.270 4.550 -0.000 0.000 0.342 48 Y C 0.554 176.465 175.900 0.017 0.000 1.004 48 Y CA -0.630 57.483 58.100 0.022 0.000 1.075 48 Y CB 2.517 40.989 38.460 0.020 0.000 1.214 48 Y HN 0.533 nan 8.280 nan 0.000 0.455 49 T N 1.771 116.423 114.554 0.164 0.000 2.848 49 T HA 0.774 5.124 4.350 -0.000 0.000 0.285 49 T C -0.115 174.640 174.700 0.092 0.000 0.995 49 T CA -0.712 61.446 62.100 0.096 0.000 0.970 49 T CB 1.630 70.528 68.868 0.050 0.000 0.976 49 T HN 0.987 nan 8.240 nan 0.000 0.441 50 G N 1.888 110.733 108.800 0.074 0.000 2.570 50 G HA2 0.618 4.578 3.960 -0.000 0.000 0.310 50 G HA3 0.618 4.578 3.960 -0.000 0.000 0.310 50 G C -1.852 173.086 174.900 0.064 0.000 1.266 50 G CA -0.762 44.377 45.100 0.066 0.000 0.825 50 G HN 0.568 nan 8.290 nan 0.000 0.483 51 K N -0.933 119.508 120.400 0.069 0.000 2.281 51 K HA 0.647 4.967 4.320 -0.000 0.000 0.242 51 K C -2.034 174.653 176.600 0.145 0.000 0.971 51 K CA -0.796 55.539 56.287 0.079 0.000 0.834 51 K CB 2.667 35.189 32.500 0.038 0.000 1.181 51 K HN 0.515 nan 8.250 nan 0.000 0.435 52 Y N 1.363 121.653 120.300 -0.018 0.000 2.348 52 Y HA 0.110 4.660 4.550 0.000 0.000 0.321 52 Y C -1.142 174.741 175.900 -0.027 0.000 1.163 52 Y CA -0.727 57.358 58.100 -0.024 0.000 1.070 52 Y CB 1.044 39.488 38.460 -0.028 0.000 1.250 52 Y HN 0.725 nan 8.280 nan 0.000 0.425 53 N N 4.074 122.605 118.700 -0.282 0.000 2.696 53 N HA -0.173 4.567 4.740 -0.000 0.000 0.256 53 N C 0.672 176.154 175.510 -0.047 0.000 1.031 53 N CA 1.690 54.641 53.050 -0.165 0.000 0.730 53 N CB -1.015 37.416 38.487 -0.092 0.000 0.894 53 N HN 1.425 nan 8.380 nan 0.000 0.544 54 G N -0.630 108.142 108.800 -0.047 0.000 2.390 54 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.299 54 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.299 54 G C -0.164 174.738 174.900 0.002 0.000 1.002 54 G CA 1.133 46.221 45.100 -0.020 0.000 0.979 54 G HN 0.696 nan 8.290 nan 0.000 0.513 55 E N -0.982 119.233 120.200 0.025 0.000 2.335 55 E HA 0.560 4.910 4.350 -0.000 0.000 0.280 55 E C -0.088 176.537 176.600 0.043 0.000 0.918 55 E CA -0.440 55.979 56.400 0.032 0.000 0.765 55 E CB 1.070 30.796 29.700 0.042 0.000 1.218 55 E HN 0.066 nan 8.360 nan 0.000 0.425 56 T N 1.953 116.520 114.554 0.022 0.000 2.832 56 T HA 0.540 4.890 4.350 -0.000 0.000 0.296 56 T C -0.640 174.067 174.700 0.012 0.000 0.968 56 T CA -0.290 61.822 62.100 0.020 0.000 1.107 56 T CB 0.480 69.351 68.868 0.006 0.000 0.916 56 T HN 0.203 nan 8.240 nan 0.000 0.517 57 V N 2.519 122.446 119.914 0.021 0.000 2.971 57 V HA 0.546 4.666 4.120 -0.000 0.000 0.309 57 V C -0.338 175.766 176.094 0.016 0.000 1.130 57 V CA -0.894 61.406 62.300 0.001 0.000 0.964 57 V CB 2.693 34.511 31.823 -0.009 0.000 1.029 57 V HN 0.892 nan 8.190 nan 0.000 0.427 58 S N 3.371 119.074 115.700 0.006 0.000 2.568 58 S HA 0.775 5.245 4.470 -0.000 0.000 0.302 58 S C -0.731 173.904 174.600 0.058 0.000 1.082 58 S CA -0.510 57.715 58.200 0.042 0.000 1.009 58 S CB 1.607 64.823 63.200 0.027 0.000 1.069 58 S HN 0.528 nan 8.310 nan 0.000 0.500 59 I N 2.089 122.726 120.570 0.112 0.000 2.418 59 I HA 0.624 4.794 4.170 -0.000 0.000 0.287 59 I C -0.211 176.001 176.117 0.159 0.000 1.008 59 I CA -0.515 60.863 61.300 0.130 0.000 1.104 59 I CB 1.551 39.635 38.000 0.139 0.000 1.264 59 I HN 0.659 nan 8.210 nan 0.000 0.438 60 A N 4.064 126.968 122.820 0.139 0.000 2.374 60 A HA 0.812 5.132 4.320 -0.000 0.000 0.317 60 A C -0.380 177.277 177.584 0.121 0.000 1.094 60 A CA -0.539 51.577 52.037 0.131 0.000 0.765 60 A CB 1.416 20.491 19.000 0.125 0.000 1.268 60 A HN 0.574 nan 8.150 nan 0.000 0.438 61 T N 1.500 116.127 114.554 0.122 0.000 2.806 61 T HA 0.416 4.766 4.350 -0.000 0.000 0.290 61 T C 0.557 175.397 174.700 0.235 0.000 0.966 61 T CA 0.272 62.413 62.100 0.067 0.000 1.060 61 T CB 0.404 69.288 68.868 0.027 0.000 0.927 61 T HN 0.833 nan 8.240 nan 0.000 0.485 62 H N 0.421 119.604 119.070 0.189 0.000 2.755 62 H HA 0.545 5.101 4.556 -0.000 0.000 0.273 62 H C 1.040 176.533 175.328 0.276 0.000 1.055 62 H CA -0.260 55.920 56.048 0.220 0.000 1.191 62 H CB -0.276 29.515 29.762 0.049 0.000 1.536 62 H HN 0.935 nan 8.280 nan 0.000 0.529 63 G N 0.803 109.696 108.800 0.156 0.000 2.645 63 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.246 63 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.246 63 G C -0.458 174.550 174.900 0.179 0.000 1.322 63 G CA -0.080 45.075 45.100 0.092 0.000 0.898 63 G HN 0.417 nan 8.290 nan 0.000 0.573 64 I N 1.758 122.388 120.570 0.099 0.000 2.412 64 I HA 0.616 4.786 4.170 -0.000 0.000 0.296 64 I C 0.881 177.034 176.117 0.060 0.000 0.987 64 I CA 0.296 61.640 61.300 0.073 0.000 1.180 64 I CB 1.161 39.159 38.000 -0.003 0.000 1.340 64 I HN 2.116 nan 8.210 nan 0.000 0.455 65 G N 3.519 112.337 108.800 0.029 0.000 2.690 65 G HA2 -0.083 3.877 3.960 -0.000 0.000 0.686 65 G HA3 -0.083 3.877 3.960 -0.000 0.000 0.686 65 G C 0.544 175.411 174.900 -0.054 0.000 1.277 65 G CA -0.422 44.672 45.100 -0.010 0.000 0.799 65 G HN 0.991 nan 8.290 nan 0.000 0.613 66 G N 0.537 109.290 108.800 -0.078 0.000 2.491 66 G HA2 0.010 3.970 3.960 -0.000 0.000 0.218 66 G HA3 0.010 3.970 3.960 -0.000 0.000 0.218 66 G C 0.162 174.990 174.900 -0.120 0.000 1.180 66 G CA 2.144 47.163 45.100 -0.136 0.000 0.774 66 G HN 0.712 nan 8.290 nan 0.000 0.562 67 P HA -0.098 nan 4.420 nan 0.000 0.215 67 P C 2.311 179.570 177.300 -0.068 0.000 1.153 67 P CA 1.808 64.872 63.100 -0.060 0.000 0.853 67 P CB -0.087 31.595 31.700 -0.029 0.000 0.788 68 S N -1.074 114.609 115.700 -0.029 0.000 2.343 68 S HA -0.156 4.314 4.470 -0.000 0.000 0.219 68 S C 1.875 176.445 174.600 -0.050 0.000 1.033 68 S CA 1.042 59.248 58.200 0.011 0.000 1.014 68 S CB -1.034 62.250 63.200 0.141 0.000 0.915 68 S HN -0.008 nan 8.310 nan 0.000 0.435 69 I N 1.075 121.601 120.570 -0.075 0.000 2.361 69 I HA -0.132 4.038 4.170 -0.000 0.000 0.251 69 I C 2.350 178.347 176.117 -0.200 0.000 1.133 69 I CA 1.185 62.383 61.300 -0.169 0.000 1.413 69 I CB -0.463 37.311 38.000 -0.376 0.000 1.073 69 I HN 0.408 nan 8.210 nan 0.000 0.424 70 A N 1.024 123.745 122.820 -0.165 0.000 1.908 70 A HA -0.213 4.107 4.320 -0.000 0.000 0.218 70 A C 2.228 179.752 177.584 -0.101 0.000 1.181 70 A CA 1.725 53.694 52.037 -0.113 0.000 0.627 70 A CB -0.826 18.157 19.000 -0.027 0.000 0.818 70 A HN 0.513 nan 8.150 nan 0.000 0.445 71 I N -0.520 119.948 120.570 -0.170 0.000 2.179 71 I HA -0.215 3.955 4.170 -0.000 0.000 0.242 71 I C 2.379 178.323 176.117 -0.289 0.000 1.088 71 I CA 1.234 62.375 61.300 -0.265 0.000 1.357 71 I CB -0.268 37.443 38.000 -0.482 0.000 1.051 71 I HN 0.171 nan 8.210 nan 0.000 0.409 72 V N 1.098 120.819 119.914 -0.323 0.000 2.295 72 V HA -0.285 3.835 4.120 -0.000 0.000 0.246 72 V C 2.366 178.303 176.094 -0.261 0.000 1.049 72 V CA 1.715 63.837 62.300 -0.296 0.000 1.024 72 V CB -0.569 31.130 31.823 -0.207 0.000 0.648 72 V HN 0.355 nan 8.190 nan 0.000 0.447 73 L N -0.512 120.507 121.223 -0.339 0.000 2.017 73 L HA -0.154 4.186 4.340 -0.000 0.000 0.208 73 L C 2.783 179.391 176.870 -0.438 0.000 1.073 73 L CA 1.529 56.001 54.840 -0.613 0.000 0.745 73 L CB -0.761 40.889 42.059 -0.681 0.000 0.894 73 L HN 0.327 nan 8.230 nan 0.000 0.432 74 E N 0.361 120.496 120.200 -0.109 0.000 2.070 74 E HA -0.265 4.085 4.350 -0.000 0.000 0.197 74 E C 2.075 178.680 176.600 0.007 0.000 1.004 74 E CA 1.565 58.017 56.400 0.088 0.000 0.805 74 E CB -0.173 29.597 29.700 0.117 0.000 0.744 74 E HN 0.579 nan 8.360 nan 0.000 0.451 75 E N 0.411 120.577 120.200 -0.057 0.000 2.106 75 E HA -0.098 4.252 4.350 -0.000 0.000 0.192 75 E C 2.364 178.940 176.600 -0.040 0.000 0.984 75 E CA 0.428 56.806 56.400 -0.038 0.000 0.806 75 E CB -0.051 29.616 29.700 -0.056 0.000 0.750 75 E HN 0.178 nan 8.360 nan 0.000 0.458 76 L N 0.505 121.686 121.223 -0.070 0.000 2.083 76 L HA -0.168 4.172 4.340 -0.000 0.000 0.209 76 L C 2.560 179.417 176.870 -0.023 0.000 1.083 76 L CA 0.951 55.779 54.840 -0.019 0.000 0.752 76 L CB -0.415 41.685 42.059 0.068 0.000 0.899 76 L HN 0.145 nan 8.230 nan 0.000 0.433 77 A N -0.361 122.414 122.820 -0.074 0.000 1.933 77 A HA -0.216 4.104 4.320 -0.000 0.000 0.218 77 A C 2.285 179.893 177.584 0.040 0.000 1.175 77 A CA 1.589 53.588 52.037 -0.064 0.000 0.628 77 A CB -0.455 18.491 19.000 -0.090 0.000 0.814 77 A HN 0.352 nan 8.150 nan 0.000 0.444 78 M N -0.798 118.831 119.600 0.048 0.000 2.296 78 M HA -0.005 4.475 4.480 -0.000 0.000 0.265 78 M C 1.159 177.475 176.300 0.027 0.000 1.064 78 M CA 1.044 56.377 55.300 0.054 0.000 1.109 78 M CB -0.208 32.421 32.600 0.048 0.000 1.396 78 M HN 0.320 nan 8.290 nan 0.000 0.430 79 L N -1.072 120.155 121.223 0.008 0.000 2.611 79 L HA 0.237 4.577 4.340 -0.000 0.000 0.229 79 L C 1.248 178.111 176.870 -0.013 0.000 1.137 79 L CA 0.186 55.025 54.840 -0.002 0.000 0.901 79 L CB -0.041 42.013 42.059 -0.007 0.000 1.098 79 L HN 0.554 nan 8.230 nan 0.000 0.456 80 G N -0.447 108.344 108.800 -0.015 0.000 2.211 80 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.201 80 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.201 80 G C 0.366 175.213 174.900 -0.087 0.000 0.997 80 G CA -0.199 44.882 45.100 -0.033 0.000 0.652 80 G HN 0.395 nan 8.290 nan 0.000 0.500 81 A N 0.518 123.256 122.820 -0.136 0.000 2.371 81 A HA 0.650 4.970 4.320 -0.000 0.000 0.257 81 A C 0.872 178.204 177.584 -0.420 0.000 1.089 81 A CA 1.008 52.849 52.037 -0.326 0.000 0.794 81 A CB 0.277 19.054 19.000 -0.372 0.000 1.029 81 A HN 1.314 nan 8.150 nan 0.000 0.488 82 N N -0.729 117.640 118.700 -0.552 0.000 1.986 82 N HA 0.151 4.891 4.740 -0.000 0.000 0.227 82 N C -1.094 174.221 175.510 -0.324 0.000 1.387 82 N CA 0.136 53.000 53.050 -0.309 0.000 0.810 82 N CB 0.489 38.962 38.487 -0.024 0.000 1.140 82 N HN 0.266 nan 8.380 nan 0.000 0.504 83 V N 1.473 120.997 119.914 -0.650 0.000 2.525 83 V HA 0.584 4.704 4.120 -0.000 0.000 0.299 83 V C -1.539 174.168 176.094 -0.645 0.000 1.034 83 V CA -0.572 61.494 62.300 -0.391 0.000 0.863 83 V CB 1.018 32.719 31.823 -0.203 0.000 0.999 83 V HN 0.063 nan 8.190 nan 0.000 0.423 84 F N 4.667 124.621 119.950 0.006 0.000 2.540 84 F HA 0.690 5.217 4.527 -0.000 0.000 0.317 84 F C -0.117 175.714 175.800 0.052 0.000 1.104 84 F CA -0.713 57.288 58.000 0.003 0.000 0.913 84 F CB 2.000 40.987 39.000 -0.021 0.000 1.170 84 F HN 0.209 nan 8.300 nan 0.000 0.450 85 I N 3.500 124.203 120.570 0.221 0.000 2.439 85 I HA 0.344 4.514 4.170 -0.000 0.000 0.285 85 I C -0.337 175.897 176.117 0.195 0.000 1.021 85 I CA -0.850 60.553 61.300 0.171 0.000 1.091 85 I CB 1.478 39.524 38.000 0.077 0.000 1.242 85 I HN 0.466 nan 8.210 nan 0.000 0.439 86 R N 4.746 125.370 120.500 0.206 0.000 2.347 86 R HA 0.180 4.520 4.340 -0.000 0.000 0.304 86 R C -1.445 175.027 176.300 0.287 0.000 1.072 86 R CA -0.172 56.056 56.100 0.214 0.000 0.980 86 R CB 0.805 31.177 30.300 0.120 0.000 0.986 86 R HN 0.430 nan 8.270 nan 0.000 0.448 87 Y N 3.097 123.473 120.300 0.126 0.000 2.646 87 Y HA 0.431 4.981 4.550 -0.000 0.000 0.334 87 Y C -0.209 175.757 175.900 0.111 0.000 1.004 87 Y CA -0.873 57.296 58.100 0.115 0.000 1.301 87 Y CB 0.873 39.394 38.460 0.102 0.000 1.093 87 Y HN 0.722 nan 8.280 nan 0.000 0.530 88 G N 1.559 110.408 108.800 0.083 0.000 3.217 88 G HA2 0.598 4.558 3.960 -0.000 0.000 0.213 88 G HA3 0.598 4.558 3.960 -0.000 0.000 0.213 88 G C -0.757 174.103 174.900 -0.068 0.000 1.294 88 G CA -0.579 44.511 45.100 -0.016 0.000 0.987 88 G HN 0.464 nan 8.290 nan 0.000 0.584 89 T N -3.277 111.257 114.554 -0.033 0.000 2.932 89 T HA 0.714 5.064 4.350 -0.000 0.000 0.289 89 T C -0.539 174.168 174.700 0.010 0.000 1.039 89 T CA -0.626 61.459 62.100 -0.026 0.000 1.024 89 T CB 2.024 70.871 68.868 -0.035 0.000 1.090 89 T HN 0.802 nan 8.240 nan 0.000 0.496 90 T N -0.551 114.010 114.554 0.013 0.000 2.853 90 T HA 0.649 4.999 4.350 -0.000 0.000 0.311 90 T C -0.565 174.139 174.700 0.007 0.000 1.307 90 T CA -0.415 61.695 62.100 0.018 0.000 1.019 90 T CB 1.337 70.220 68.868 0.024 0.000 1.264 90 T HN 1.170 nan 8.240 nan 0.000 0.497 91 G N 1.686 110.489 108.800 0.004 0.000 2.335 91 G HA2 0.624 4.584 3.960 -0.000 0.000 0.314 91 G HA3 0.624 4.584 3.960 -0.000 0.000 0.314 91 G C 0.124 175.015 174.900 -0.015 0.000 1.129 91 G CA -0.182 44.912 45.100 -0.010 0.000 0.912 91 G HN 1.001 nan 8.290 nan 0.000 0.443 92 A N 2.448 125.240 122.820 -0.048 0.000 2.462 92 A HA 0.430 4.750 4.320 -0.000 0.000 0.243 92 A C 1.046 178.585 177.584 -0.075 0.000 1.076 92 A CA -0.282 51.700 52.037 -0.092 0.000 0.773 92 A CB 0.403 19.304 19.000 -0.164 0.000 1.010 92 A HN 0.742 nan 8.150 nan 0.000 0.493 93 L N 2.327 123.501 121.223 -0.082 0.000 2.640 93 L HA 0.142 4.482 4.340 -0.000 0.000 0.230 93 L C 0.035 176.843 176.870 -0.103 0.000 1.123 93 L CA 0.084 54.897 54.840 -0.045 0.000 0.900 93 L CB -0.019 42.041 42.059 0.003 0.000 1.146 93 L HN 0.656 nan 8.230 nan 0.000 0.484 94 V N -5.291 114.486 119.914 -0.228 0.000 2.769 94 V HA 0.445 4.565 4.120 -0.000 0.000 0.312 94 V C -2.162 173.700 176.094 -0.387 0.000 1.061 94 V CA -1.773 60.328 62.300 -0.331 0.000 0.931 94 V CB 1.497 32.970 31.823 -0.583 0.000 1.010 94 V HN -0.169 nan 8.190 nan 0.000 0.433 95 P HA -0.081 nan 4.420 nan 0.000 0.217 95 P C 1.268 178.496 177.300 -0.121 0.000 1.150 95 P CA 1.593 64.619 63.100 -0.124 0.000 0.832 95 P CB -0.168 31.531 31.700 -0.001 0.000 0.787 96 Y N -1.803 118.459 120.300 -0.064 0.000 2.561 96 Y HA 0.217 4.767 4.550 -0.000 0.000 0.291 96 Y C 0.755 176.587 175.900 -0.113 0.000 1.141 96 Y CA -0.559 57.510 58.100 -0.052 0.000 1.303 96 Y CB -1.300 37.154 38.460 -0.011 0.000 1.015 96 Y HN -0.164 nan 8.280 nan 0.000 0.547 97 I N 3.021 123.287 120.570 -0.506 0.000 2.342 97 I HA 0.120 4.290 4.170 -0.000 0.000 0.291 97 I C -0.470 175.540 176.117 -0.178 0.000 1.010 97 I CA -0.411 60.598 61.300 -0.485 0.000 1.308 97 I CB 0.618 38.156 38.000 -0.770 0.000 1.400 97 I HN 0.210 nan 8.210 nan 0.000 0.488 98 N N 6.644 125.331 118.700 -0.022 0.000 2.472 98 N HA 0.466 5.206 4.740 -0.000 0.000 0.289 98 N C -0.479 175.022 175.510 -0.015 0.000 1.156 98 N CA -0.723 52.326 53.050 -0.002 0.000 0.940 98 N CB 1.644 40.159 38.487 0.047 0.000 1.200 98 N HN 0.380 nan 8.380 nan 0.000 0.511 99 L N 0.493 121.702 121.223 -0.024 0.000 2.514 99 L HA 0.072 4.412 4.340 -0.000 0.000 0.280 99 L C 1.678 178.521 176.870 -0.045 0.000 1.223 99 L CA 0.521 55.340 54.840 -0.034 0.000 0.864 99 L CB -0.226 41.819 42.059 -0.023 0.000 1.118 99 L HN 0.925 nan 8.230 nan 0.000 0.494 100 G N 1.175 109.925 108.800 -0.084 0.000 2.225 100 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.254 100 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.254 100 G C 0.256 174.977 174.900 -0.299 0.000 0.988 100 G CA 0.025 45.039 45.100 -0.143 0.000 0.625 100 G HN 0.656 nan 8.290 nan 0.000 0.527 101 E N -0.631 119.456 120.200 -0.189 0.000 2.342 101 E HA 0.586 4.936 4.350 -0.000 0.000 0.257 101 E C -0.483 175.982 176.600 -0.225 0.000 1.150 101 E CA -0.545 55.756 56.400 -0.165 0.000 0.926 101 E CB 0.570 30.369 29.700 0.165 0.000 1.074 101 E HN 0.397 nan 8.360 nan 0.000 0.449 102 Y N -0.309 120.168 120.300 0.296 0.000 2.487 102 Y HA 0.507 5.057 4.550 -0.000 0.000 0.337 102 Y C 0.048 176.100 175.900 0.254 0.000 1.076 102 Y CA -0.850 57.400 58.100 0.250 0.000 1.115 102 Y CB 1.151 39.755 38.460 0.240 0.000 1.235 102 Y HN 0.211 nan 8.280 nan 0.000 0.468 103 I N 3.487 124.251 120.570 0.323 0.000 2.447 103 I HA 0.363 4.533 4.170 -0.000 0.000 0.287 103 I C -0.966 175.229 176.117 0.130 0.000 1.023 103 I CA -0.559 60.889 61.300 0.248 0.000 1.083 103 I CB 1.601 39.710 38.000 0.182 0.000 1.245 103 I HN 0.454 nan 8.210 nan 0.000 0.434 104 I N 6.680 127.305 120.570 0.090 0.000 2.315 104 I HA 0.250 4.420 4.170 -0.000 0.000 0.291 104 I C -0.086 176.080 176.117 0.081 0.000 1.006 104 I CA -0.790 60.501 61.300 -0.015 0.000 1.265 104 I CB 1.532 39.443 38.000 -0.148 0.000 1.387 104 I HN 0.194 nan 8.210 nan 0.000 0.475 105 V N 5.533 125.517 119.914 0.118 0.000 2.555 105 V HA 0.075 4.195 4.120 -0.000 0.000 0.286 105 V C 1.244 177.407 176.094 0.114 0.000 1.044 105 V CA 0.027 62.435 62.300 0.180 0.000 1.026 105 V CB 1.075 33.093 31.823 0.325 0.000 0.981 105 V HN 0.929 nan 8.190 nan 0.000 0.480 106 T N 0.108 114.725 114.554 0.104 0.000 3.023 106 T HA 0.507 4.857 4.350 -0.000 0.000 0.253 106 T C 0.596 175.309 174.700 0.020 0.000 1.038 106 T CA 0.384 62.505 62.100 0.035 0.000 0.962 106 T CB 0.517 69.428 68.868 0.070 0.000 1.018 106 T HN 1.168 nan 8.240 nan 0.000 0.521 107 G N -0.074 108.806 108.800 0.134 0.000 2.387 107 G HA2 0.587 4.547 3.960 -0.000 0.000 0.294 107 G HA3 0.587 4.547 3.960 -0.000 0.000 0.294 107 G C -2.042 173.055 174.900 0.327 0.000 1.509 107 G CA -0.398 44.818 45.100 0.194 0.000 0.806 107 G HN 0.617 nan 8.290 nan 0.000 0.546 108 A N 0.430 123.472 122.820 0.370 0.000 2.353 108 A HA 0.860 5.180 4.320 -0.000 0.000 0.299 108 A C 0.133 177.895 177.584 0.296 0.000 1.089 108 A CA -0.323 51.887 52.037 0.289 0.000 0.736 108 A CB 1.493 20.625 19.000 0.221 0.000 1.195 108 A HN 1.195 nan 8.150 nan 0.000 0.447 109 S N 0.746 116.590 115.700 0.239 0.000 2.652 109 S HA 0.797 5.267 4.470 -0.000 0.000 0.270 109 S C -0.683 174.104 174.600 0.311 0.000 1.243 109 S CA -0.040 58.306 58.200 0.243 0.000 0.999 109 S CB 0.574 63.924 63.200 0.251 0.000 0.973 109 S HN 1.101 nan 8.310 nan 0.000 0.544 110 Y N -1.486 118.881 120.300 0.112 0.000 2.662 110 Y HA 0.498 5.048 4.550 -0.000 0.000 0.334 110 Y C -1.272 174.707 175.900 0.131 0.000 1.185 110 Y CA -1.338 56.790 58.100 0.047 0.000 1.074 110 Y CB 0.400 38.694 38.460 -0.277 0.000 1.330 110 Y HN 0.394 nan 8.280 nan 0.000 0.458 111 N N 2.559 121.450 118.700 0.319 0.000 2.499 111 N HA 0.152 4.892 4.740 -0.000 0.000 0.281 111 N C -0.465 175.145 175.510 0.168 0.000 1.098 111 N CA -0.440 52.745 53.050 0.225 0.000 0.979 111 N CB 1.172 39.858 38.487 0.332 0.000 1.121 111 N HN 0.615 nan 8.380 nan 0.000 0.466 112 Q N 0.550 120.390 119.800 0.068 0.000 2.540 112 Q HA 0.350 4.690 4.340 -0.000 0.000 0.256 112 Q C 0.719 176.854 176.000 0.224 0.000 1.084 112 Q CA 0.459 56.341 55.803 0.133 0.000 0.956 112 Q CB 0.619 29.400 28.738 0.072 0.000 1.303 112 Q HN 0.895 nan 8.270 nan 0.000 0.509 113 G N -1.232 107.749 108.800 0.302 0.000 2.357 113 G HA2 0.207 4.167 3.960 -0.000 0.000 0.289 113 G HA3 0.207 4.167 3.960 -0.000 0.000 0.289 113 G C 0.437 175.550 174.900 0.354 0.000 1.302 113 G CA 0.206 45.468 45.100 0.270 0.000 0.936 113 G HN 0.702 nan 8.290 nan 0.000 0.513 114 G N -0.117 108.829 108.800 0.243 0.000 3.889 114 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.260 114 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.260 114 G C 1.909 176.930 174.900 0.201 0.000 0.899 114 G CA 2.507 47.734 45.100 0.211 0.000 0.756 114 G HN 1.681 nan 8.290 nan 0.000 1.407 115 L N -0.553 120.726 121.223 0.093 0.000 1.997 115 L HA -0.153 4.187 4.340 -0.000 0.000 0.216 115 L C 2.944 179.787 176.870 -0.044 0.000 1.074 115 L CA 2.593 57.394 54.840 -0.064 0.000 0.763 115 L CB -0.366 41.536 42.059 -0.261 0.000 0.890 115 L HN 0.371 nan 8.230 nan 0.000 0.434 116 F N -1.518 118.524 119.950 0.154 0.000 2.134 116 F HA -0.270 4.257 4.527 -0.000 0.000 0.299 116 F C 2.398 178.319 175.800 0.202 0.000 1.097 116 F CA 1.822 59.915 58.000 0.155 0.000 1.264 116 F CB -1.041 38.047 39.000 0.146 0.000 1.001 116 F HN 0.146 nan 8.300 nan 0.000 0.479 117 Y N 1.238 121.701 120.300 0.272 0.000 2.181 117 Y HA -0.250 4.300 4.550 -0.000 0.000 0.288 117 Y C 2.364 178.318 175.900 0.090 0.000 1.146 117 Y CA 1.676 59.877 58.100 0.168 0.000 1.164 117 Y CB -0.730 37.811 38.460 0.135 0.000 0.982 117 Y HN 0.126 nan 8.280 nan 0.000 0.515 118 Q N -1.608 118.181 119.800 -0.019 0.000 2.119 118 Q HA -0.213 4.127 4.340 -0.000 0.000 0.201 118 Q C 1.849 177.706 176.000 -0.238 0.000 0.972 118 Q CA 1.803 57.480 55.803 -0.211 0.000 0.847 118 Q CB -0.285 28.332 28.738 -0.202 0.000 0.903 118 Q HN 0.549 nan 8.270 nan 0.000 0.433 119 Y N 0.141 120.373 120.300 -0.113 0.000 2.201 119 Y HA -0.056 4.494 4.550 -0.000 0.000 0.292 119 Y C 1.973 177.820 175.900 -0.089 0.000 1.119 119 Y CA 0.806 58.840 58.100 -0.110 0.000 1.127 119 Y CB -0.033 38.349 38.460 -0.130 0.000 1.019 119 Y HN -0.006 nan 8.280 nan 0.000 0.514 120 L N -0.841 120.464 121.223 0.136 0.000 2.291 120 L HA -0.069 4.271 4.340 -0.000 0.000 0.214 120 L C 0.933 177.805 176.870 0.003 0.000 1.120 120 L CA 0.877 55.769 54.840 0.086 0.000 0.799 120 L CB -0.287 41.866 42.059 0.157 0.000 0.925 120 L HN 0.213 nan 8.230 nan 0.000 0.446 121 R N 0.016 120.442 120.500 -0.123 0.000 3.954 121 R HA -0.170 4.170 4.340 -0.000 0.000 0.422 121 R C -0.522 175.681 176.300 -0.163 0.000 1.091 121 R CA 1.150 57.093 56.100 -0.262 0.000 1.168 121 R CB -1.865 28.350 30.300 -0.142 0.000 1.752 121 R HN 0.684 nan 8.270 nan 0.000 0.547 122 D N -1.913 118.512 120.400 0.042 0.000 2.779 122 D HA 0.082 4.722 4.640 -0.000 0.000 0.331 122 D C -0.539 175.961 176.300 0.334 0.000 1.331 122 D CA -0.831 53.316 54.000 0.246 0.000 0.866 122 D CB -0.234 40.653 40.800 0.146 0.000 1.409 122 D HN -0.034 nan 8.370 nan 0.000 0.486 123 N N -0.757 118.103 118.700 0.266 0.000 2.276 123 N HA 0.427 5.167 4.740 -0.000 0.000 0.212 123 N C 0.004 175.605 175.510 0.151 0.000 1.127 123 N CA -0.333 52.847 53.050 0.216 0.000 0.834 123 N CB 0.674 39.244 38.487 0.138 0.000 1.014 123 N HN 0.538 nan 8.380 nan 0.000 0.491 124 A N 0.347 123.253 122.820 0.144 0.000 2.520 124 A HA 0.035 4.355 4.320 -0.000 0.000 0.235 124 A C 0.262 177.919 177.584 0.123 0.000 1.065 124 A CA 0.019 52.120 52.037 0.108 0.000 0.764 124 A CB 0.164 19.224 19.000 0.099 0.000 1.002 124 A HN 0.398 nan 8.150 nan 0.000 0.502 125 C N 3.774 123.119 119.300 0.075 0.000 2.145 125 C HA 0.376 4.836 4.460 -0.000 0.000 0.374 125 C C 0.602 175.663 174.990 0.117 0.000 1.035 125 C CA -0.656 58.401 59.018 0.065 0.000 1.431 125 C CB -1.882 25.840 27.740 -0.030 0.000 1.789 125 C HN 0.567 nan 8.230 nan 0.000 0.483 126 V N 3.661 123.691 119.914 0.194 0.000 2.637 126 V HA 0.275 4.395 4.120 -0.000 0.000 0.296 126 V C 0.995 177.200 176.094 0.185 0.000 1.046 126 V CA -0.149 62.249 62.300 0.162 0.000 1.066 126 V CB 0.839 32.758 31.823 0.160 0.000 0.968 126 V HN 0.890 nan 8.190 nan 0.000 0.483 127 A N 4.093 126.989 122.820 0.126 0.000 2.505 127 A HA 0.231 4.551 4.320 -0.000 0.000 0.271 127 A C 0.773 178.449 177.584 0.154 0.000 1.112 127 A CA 0.370 52.482 52.037 0.124 0.000 0.781 127 A CB -0.038 19.005 19.000 0.072 0.000 1.059 127 A HN 0.826 nan 8.150 nan 0.000 0.508 128 S N 2.994 118.829 115.700 0.225 0.000 3.170 128 S HA 0.473 4.943 4.470 -0.000 0.000 0.257 128 S C 0.348 175.108 174.600 0.267 0.000 1.284 128 S CA 0.050 58.418 58.200 0.280 0.000 0.973 128 S CB -0.743 62.659 63.200 0.337 0.000 1.330 128 S HN 1.030 nan 8.310 nan 0.000 0.493 129 T N 2.322 116.914 114.554 0.063 0.000 2.916 129 T HA 0.733 5.083 4.350 -0.000 0.000 0.292 129 T C -3.084 171.262 174.700 -0.591 0.000 1.055 129 T CA -2.057 59.899 62.100 -0.240 0.000 1.009 129 T CB 1.907 70.716 68.868 -0.098 0.000 1.118 129 T HN 0.300 nan 8.240 nan 0.000 0.497 130 P HA 0.326 nan 4.420 nan 0.000 0.281 130 P C -0.839 176.320 177.300 -0.235 0.000 1.281 130 P CA -0.361 62.272 63.100 -0.777 0.000 0.811 130 P CB 0.562 31.751 31.700 -0.853 0.000 1.154 131 D N -0.538 119.814 120.400 -0.081 0.000 2.417 131 D HA -0.010 4.630 4.640 -0.000 0.000 0.250 131 D C 1.033 177.358 176.300 0.042 0.000 1.166 131 D CA -0.067 53.946 54.000 0.022 0.000 0.881 131 D CB -0.131 40.702 40.800 0.054 0.000 1.164 131 D HN 0.230 nan 8.370 nan 0.000 0.467 132 F N 3.363 123.280 119.950 -0.056 0.000 2.046 132 F HA -0.187 4.340 4.527 0.000 0.000 0.297 132 F C 1.892 177.675 175.800 -0.029 0.000 1.123 132 F CA 1.587 59.560 58.000 -0.045 0.000 1.199 132 F CB 0.074 39.055 39.000 -0.032 0.000 0.972 132 F HN 0.528 nan 8.300 nan 0.000 0.474 133 E N 0.146 120.358 120.200 0.019 0.000 2.038 133 E HA -0.286 4.064 4.350 -0.000 0.000 0.195 133 E C 2.061 178.580 176.600 -0.134 0.000 1.000 133 E CA 1.616 57.960 56.400 -0.092 0.000 0.803 133 E CB -0.538 29.183 29.700 0.035 0.000 0.750 133 E HN 0.370 nan 8.360 nan 0.000 0.448 134 L N 0.979 122.163 121.223 -0.064 0.000 2.079 134 L HA -0.189 4.151 4.340 -0.000 0.000 0.210 134 L C 2.237 179.051 176.870 -0.094 0.000 1.081 134 L CA 1.901 56.708 54.840 -0.056 0.000 0.752 134 L CB -0.616 41.438 42.059 -0.009 0.000 0.896 134 L HN 0.090 nan 8.230 nan 0.000 0.433 135 T N -0.478 113.998 114.554 -0.130 0.000 2.777 135 T HA -0.111 4.239 4.350 -0.000 0.000 0.266 135 T C 1.717 176.296 174.700 -0.202 0.000 1.040 135 T CA 1.356 63.366 62.100 -0.150 0.000 1.141 135 T CB -0.306 68.473 68.868 -0.149 0.000 0.868 135 T HN 0.353 nan 8.240 nan 0.000 0.444 136 N N 0.868 119.386 118.700 -0.302 0.000 2.244 136 N HA -0.026 4.714 4.740 -0.000 0.000 0.183 136 N C 1.858 177.260 175.510 -0.180 0.000 1.016 136 N CA 0.891 53.767 53.050 -0.289 0.000 0.866 136 N CB -0.132 38.099 38.487 -0.427 0.000 0.980 136 N HN 0.257 nan 8.380 nan 0.000 0.430 137 K N 1.085 121.396 120.400 -0.149 0.000 2.026 137 K HA 0.056 4.376 4.320 -0.000 0.000 0.208 137 K C 2.082 178.635 176.600 -0.078 0.000 1.048 137 K CA 0.607 56.837 56.287 -0.094 0.000 0.929 137 K CB -0.398 32.059 32.500 -0.072 0.000 0.713 137 K HN 0.083 nan 8.250 nan 0.000 0.439 138 L N -0.151 121.022 121.223 -0.083 0.000 2.012 138 L HA -0.241 4.099 4.340 -0.000 0.000 0.210 138 L C 2.150 178.969 176.870 -0.086 0.000 1.073 138 L CA 1.152 55.963 54.840 -0.049 0.000 0.748 138 L CB -0.507 41.485 42.059 -0.111 0.000 0.891 138 L HN 0.023 nan 8.230 nan 0.000 0.431 139 V N -0.523 119.267 119.914 -0.207 0.000 2.324 139 V HA -0.338 3.782 4.120 -0.000 0.000 0.250 139 V C 2.523 178.495 176.094 -0.203 0.000 1.060 139 V CA 2.443 64.547 62.300 -0.327 0.000 1.042 139 V CB -0.826 30.877 31.823 -0.199 0.000 0.650 139 V HN 0.518 nan 8.190 nan 0.000 0.450 140 T N -0.624 113.869 114.554 -0.102 0.000 2.777 140 T HA -0.163 4.187 4.350 -0.000 0.000 0.266 140 T C 2.139 176.812 174.700 -0.043 0.000 1.040 140 T CA 1.771 63.840 62.100 -0.053 0.000 1.141 140 T CB -0.252 68.587 68.868 -0.048 0.000 0.868 140 T HN 0.492 nan 8.240 nan 0.000 0.444 141 S N 0.868 116.544 115.700 -0.041 0.000 2.382 141 S HA -0.021 4.449 4.470 -0.000 0.000 0.228 141 S C 1.647 176.159 174.600 -0.147 0.000 1.027 141 S CA 0.974 59.128 58.200 -0.077 0.000 0.991 141 S CB -0.439 62.715 63.200 -0.077 0.000 0.823 141 S HN 0.390 nan 8.310 nan 0.000 0.469 142 F N 1.844 121.638 119.950 -0.259 0.000 2.259 142 F HA -0.006 4.521 4.527 0.000 0.000 0.298 142 F C 2.663 178.409 175.800 -0.091 0.000 1.088 142 F CA 0.647 58.490 58.000 -0.263 0.000 1.358 142 F CB -0.579 38.125 39.000 -0.494 0.000 1.040 142 F HN 0.096 nan 8.300 nan 0.000 0.505 143 S N -0.372 115.376 115.700 0.079 0.000 2.371 143 S HA -0.191 4.279 4.470 -0.000 0.000 0.224 143 S C 2.032 176.673 174.600 0.067 0.000 1.029 143 S CA 0.992 59.293 58.200 0.169 0.000 0.978 143 S CB -0.290 63.004 63.200 0.157 0.000 0.833 143 S HN 0.294 nan 8.310 nan 0.000 0.466 144 K N 1.082 121.486 120.400 0.006 0.000 2.280 144 K HA -0.007 4.313 4.320 -0.000 0.000 0.202 144 K C 1.567 178.145 176.600 -0.036 0.000 1.047 144 K CA 0.917 57.194 56.287 -0.018 0.000 0.942 144 K CB 0.040 32.517 32.500 -0.037 0.000 0.739 144 K HN 0.150 nan 8.250 nan 0.000 0.457 145 R N 0.380 120.839 120.500 -0.068 0.000 2.393 145 R HA 0.139 4.479 4.340 -0.000 0.000 0.244 145 R C -0.344 175.941 176.300 -0.024 0.000 0.920 145 R CA -0.034 56.013 56.100 -0.089 0.000 1.076 145 R CB 0.260 30.431 30.300 -0.216 0.000 1.119 145 R HN 0.243 nan 8.270 nan 0.000 0.524 146 N N 1.199 119.918 118.700 0.033 0.000 2.727 146 N HA -0.202 4.538 4.740 -0.000 0.000 0.249 146 N C -0.829 174.754 175.510 0.122 0.000 1.048 146 N CA 0.972 54.068 53.050 0.077 0.000 0.714 146 N CB -1.203 37.313 38.487 0.049 0.000 0.959 146 N HN 0.294 nan 8.380 nan 0.000 0.544 147 L N 0.336 121.670 121.223 0.183 0.000 2.325 147 L HA 0.306 4.646 4.340 -0.000 0.000 0.279 147 L C 0.866 177.998 176.870 0.436 0.000 1.054 147 L CA -0.784 54.242 54.840 0.311 0.000 0.804 147 L CB 0.990 43.200 42.059 0.252 0.000 1.200 147 L HN -0.235 nan 8.230 nan 0.000 0.436 148 K N 3.840 124.471 120.400 0.385 0.000 2.338 148 K HA 0.265 4.585 4.320 -0.000 0.000 0.290 148 K C -0.820 175.988 176.600 0.346 0.000 1.069 148 K CA 0.022 56.435 56.287 0.209 0.000 0.941 148 K CB 0.322 32.898 32.500 0.126 0.000 1.023 148 K HN 0.443 nan 8.250 nan 0.000 0.477 149 Y N 0.540 120.876 120.300 0.060 0.000 2.576 149 Y HA 0.638 5.188 4.550 -0.000 0.000 0.346 149 Y C -1.168 174.621 175.900 -0.185 0.000 1.018 149 Y CA -1.544 56.608 58.100 0.087 0.000 1.050 149 Y CB 1.044 39.552 38.460 0.081 0.000 1.280 149 Y HN 0.325 nan 8.280 nan 0.000 0.474 150 Y N 0.364 120.802 120.300 0.231 0.000 2.536 150 Y HA 0.703 5.253 4.550 -0.000 0.000 0.347 150 Y C -0.935 175.102 175.900 0.229 0.000 1.000 150 Y CA -1.504 56.688 58.100 0.153 0.000 1.051 150 Y CB 2.437 40.992 38.460 0.159 0.000 1.259 150 Y HN 0.555 nan 8.280 nan 0.000 0.468 151 V N 1.796 121.911 119.914 0.335 0.000 2.444 151 V HA 0.949 5.069 4.120 -0.000 0.000 0.294 151 V C 0.009 176.226 176.094 0.205 0.000 1.022 151 V CA -0.304 62.143 62.300 0.245 0.000 0.850 151 V CB 1.042 32.990 31.823 0.209 0.000 0.992 151 V HN 0.985 nan 8.190 nan 0.000 0.426 152 G N 3.661 112.565 108.800 0.174 0.000 2.488 152 G HA2 0.331 4.291 3.960 -0.000 0.000 0.301 152 G HA3 0.331 4.291 3.960 -0.000 0.000 0.301 152 G C -1.544 173.441 174.900 0.142 0.000 1.339 152 G CA -0.925 44.266 45.100 0.152 0.000 0.803 152 G HN 0.567 nan 8.290 nan 0.000 0.482 153 N N -1.246 117.535 118.700 0.135 0.000 2.493 153 N HA 0.616 5.356 4.740 -0.000 0.000 0.275 153 N C -0.106 175.486 175.510 0.138 0.000 1.186 153 N CA -0.444 52.694 53.050 0.147 0.000 0.978 153 N CB 2.187 40.760 38.487 0.143 0.000 1.184 153 N HN 0.643 nan 8.380 nan 0.000 0.487 154 V N -1.404 118.596 119.914 0.143 0.000 3.102 154 V HA 0.631 4.751 4.120 -0.000 0.000 0.312 154 V C -1.165 174.984 176.094 0.091 0.000 1.135 154 V CA -0.999 61.361 62.300 0.100 0.000 1.022 154 V CB 1.622 33.486 31.823 0.068 0.000 1.056 154 V HN 0.550 nan 8.190 nan 0.000 0.436 155 F N 1.840 121.690 119.950 -0.167 0.000 2.411 155 F HA 0.745 5.272 4.527 -0.000 0.000 0.352 155 F C 0.294 175.940 175.800 -0.257 0.000 1.123 155 F CA -0.637 57.136 58.000 -0.379 0.000 1.044 155 F CB 1.548 40.004 39.000 -0.906 0.000 1.135 155 F HN 0.576 nan 8.300 nan 0.000 0.461 156 S N 4.724 119.941 115.700 -0.805 0.000 2.473 156 S HA 0.214 4.684 4.470 -0.000 0.000 0.312 156 S C 0.031 173.979 174.600 -1.087 0.000 1.087 156 S CA -0.383 57.408 58.200 -0.681 0.000 1.077 156 S CB 0.301 63.324 63.200 -0.295 0.000 1.065 156 S HN 0.710 nan 8.310 nan 0.000 0.510 157 S N 1.709 116.790 115.700 -1.032 0.000 2.601 157 S HA 0.220 4.690 4.470 -0.000 0.000 0.271 157 S C 0.423 174.897 174.600 -0.210 0.000 1.305 157 S CA -0.599 57.200 58.200 -0.668 0.000 1.022 157 S CB 0.569 63.611 63.200 -0.264 0.000 0.940 157 S HN 0.611 nan 8.310 nan 0.000 0.525 158 D N 1.759 122.138 120.400 -0.034 0.000 2.407 158 D HA 0.258 4.898 4.640 -0.000 0.000 0.208 158 D C -0.089 176.252 176.300 0.069 0.000 1.083 158 D CA 0.295 54.318 54.000 0.037 0.000 0.844 158 D CB 0.655 41.514 40.800 0.097 0.000 0.967 158 D HN 0.499 nan 8.370 nan 0.000 0.506 159 A N 0.535 123.400 122.820 0.074 0.000 2.646 159 A HA 0.269 4.589 4.320 -0.000 0.000 0.312 159 A C 0.298 177.905 177.584 0.039 0.000 1.245 159 A CA -0.662 51.430 52.037 0.092 0.000 0.755 159 A CB -0.106 18.956 19.000 0.104 0.000 1.132 159 A HN 0.007 nan 8.150 nan 0.000 0.458 160 F N 1.882 121.760 119.950 -0.121 0.000 2.115 160 F HA -0.235 4.292 4.527 -0.000 0.000 0.300 160 F C 1.032 176.580 175.800 -0.419 0.000 1.092 160 F CA 2.218 60.039 58.000 -0.298 0.000 1.245 160 F CB -0.032 38.745 39.000 -0.373 0.000 0.995 160 F HN 0.669 nan 8.300 nan 0.000 0.481 161 Y N -0.395 119.994 120.300 0.147 0.000 2.547 161 Y HA 0.407 4.957 4.550 -0.000 0.000 0.325 161 Y C 0.733 176.601 175.900 -0.054 0.000 1.165 161 Y CA 0.038 58.162 58.100 0.041 0.000 1.300 161 Y CB -0.257 38.277 38.460 0.124 0.000 1.126 161 Y HN 0.122 nan 8.280 nan 0.000 0.513 162 A N 0.317 123.102 122.820 -0.059 0.000 2.959 162 A HA 0.405 4.725 4.320 -0.000 0.000 0.280 162 A C -0.099 177.301 177.584 -0.307 0.000 0.953 162 A CA -0.402 51.593 52.037 -0.070 0.000 1.047 162 A CB -0.084 18.931 19.000 0.024 0.000 1.147 162 A HN 0.360 nan 8.150 nan 0.000 0.489 163 E N 1.526 121.432 120.200 -0.490 0.000 3.303 163 E HA 0.186 4.536 4.350 -0.000 0.000 0.215 163 E C -0.806 175.554 176.600 -0.400 0.000 1.181 163 E CA -0.494 55.320 56.400 -0.976 0.000 0.998 163 E CB 0.682 29.670 29.700 -1.186 0.000 1.312 163 E HN 0.792 nan 8.360 nan 0.000 0.412 164 D N -0.338 119.988 120.400 -0.124 0.000 2.348 164 D HA 0.004 4.644 4.640 -0.000 0.000 0.272 164 D C 0.918 177.288 176.300 0.116 0.000 1.237 164 D CA -0.279 53.732 54.000 0.018 0.000 1.042 164 D CB 0.713 41.539 40.800 0.043 0.000 1.117 164 D HN -0.092 nan 8.370 nan 0.000 0.548 165 E N -0.499 119.751 120.200 0.085 0.000 2.028 165 E HA -0.120 4.230 4.350 -0.000 0.000 0.191 165 E C 1.935 178.591 176.600 0.093 0.000 0.988 165 E CA 1.312 57.760 56.400 0.080 0.000 0.799 165 E CB -0.296 29.429 29.700 0.042 0.000 0.755 165 E HN 0.542 nan 8.360 nan 0.000 0.447 166 E N -0.193 120.053 120.200 0.077 0.000 2.130 166 E HA -0.227 4.123 4.350 -0.000 0.000 0.196 166 E C 1.804 178.434 176.600 0.049 0.000 0.998 166 E CA 0.902 57.324 56.400 0.036 0.000 0.806 166 E CB -0.272 29.441 29.700 0.021 0.000 0.738 166 E HN 0.188 nan 8.360 nan 0.000 0.459 167 F N 1.231 121.175 119.950 -0.010 0.000 2.043 167 F HA -0.316 4.211 4.527 -0.000 0.000 0.297 167 F C 2.187 178.040 175.800 0.089 0.000 1.121 167 F CA 1.610 59.644 58.000 0.057 0.000 1.199 167 F CB -0.473 38.598 39.000 0.119 0.000 0.968 167 F HN -0.191 nan 8.300 nan 0.000 0.478 168 V N 0.616 120.661 119.914 0.218 0.000 2.287 168 V HA -0.360 3.760 4.120 -0.000 0.000 0.248 168 V C 2.403 178.477 176.094 -0.035 0.000 1.053 168 V CA 2.441 64.796 62.300 0.091 0.000 1.027 168 V CB -0.821 31.075 31.823 0.121 0.000 0.646 168 V HN 0.321 nan 8.190 nan 0.000 0.447 169 K N -0.050 120.322 120.400 -0.048 0.000 2.057 169 K HA -0.219 4.101 4.320 -0.000 0.000 0.207 169 K C 2.306 178.803 176.600 -0.171 0.000 1.049 169 K CA 1.634 57.870 56.287 -0.084 0.000 0.931 169 K CB -0.230 32.230 32.500 -0.067 0.000 0.714 169 K HN 0.401 nan 8.250 nan 0.000 0.440 170 K N 0.327 120.557 120.400 -0.283 0.000 1.991 170 K HA -0.192 4.128 4.320 -0.000 0.000 0.212 170 K C 1.860 178.107 176.600 -0.589 0.000 1.049 170 K CA 1.827 57.817 56.287 -0.495 0.000 0.932 170 K CB -0.181 31.891 32.500 -0.713 0.000 0.717 170 K HN 0.211 nan 8.250 nan 0.000 0.441 171 W N 0.994 122.029 121.300 -0.441 0.000 2.388 171 W HA -0.131 4.529 4.660 0.000 0.000 0.294 171 W C 2.645 179.020 176.519 -0.240 0.000 1.212 171 W CA 1.045 58.127 57.345 -0.437 0.000 1.271 171 W CB -0.226 28.828 29.460 -0.675 0.000 1.126 171 W HN 0.259 nan 8.180 nan 0.000 0.535 172 S N -0.354 115.349 115.700 0.004 0.000 2.402 172 S HA -0.189 4.281 4.470 -0.000 0.000 0.229 172 S C 1.814 176.408 174.600 -0.009 0.000 1.021 172 S CA 1.260 59.466 58.200 0.011 0.000 0.974 172 S CB -1.068 62.128 63.200 -0.007 0.000 0.800 172 S HN 0.221 nan 8.310 nan 0.000 0.484 173 S N 1.521 117.183 115.700 -0.063 0.000 2.515 173 S HA 0.115 4.585 4.470 -0.000 0.000 0.231 173 S C 1.525 176.085 174.600 -0.067 0.000 0.987 173 S CA -0.121 58.037 58.200 -0.069 0.000 0.936 173 S CB -0.416 62.720 63.200 -0.108 0.000 0.766 173 S HN 0.557 nan 8.310 nan 0.000 0.528 174 R N 0.551 121.013 120.500 -0.063 0.000 2.388 174 R HA 0.301 4.641 4.340 -0.000 0.000 0.247 174 R C 1.251 177.578 176.300 0.045 0.000 0.931 174 R CA 0.356 56.436 56.100 -0.033 0.000 1.082 174 R CB -0.008 30.258 30.300 -0.056 0.000 1.135 174 R HN 0.561 nan 8.270 nan 0.000 0.525 175 G N 1.105 109.934 108.800 0.049 0.000 2.141 175 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.242 175 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.242 175 G C -0.325 174.635 174.900 0.100 0.000 0.982 175 G CA -0.382 44.762 45.100 0.073 0.000 0.662 175 G HN 0.316 nan 8.290 nan 0.000 0.527 176 N N 0.168 118.937 118.700 0.114 0.000 2.430 176 N HA 0.561 5.301 4.740 -0.000 0.000 0.292 176 N C 1.495 177.052 175.510 0.078 0.000 1.051 176 N CA 0.032 53.154 53.050 0.119 0.000 0.917 176 N CB 1.275 39.856 38.487 0.157 0.000 1.164 176 N HN 0.442 nan 8.380 nan 0.000 0.484 177 I N -2.082 118.525 120.570 0.061 0.000 3.956 177 I HA 0.506 4.676 4.170 -0.000 0.000 0.333 177 I C 0.363 176.461 176.117 -0.031 0.000 1.302 177 I CA -0.176 61.121 61.300 -0.004 0.000 1.122 177 I CB 0.352 38.347 38.000 -0.008 0.000 1.013 177 I HN 0.272 nan 8.210 nan 0.000 0.405 178 A N 0.567 123.399 122.820 0.020 0.000 2.586 178 A HA 0.752 5.072 4.320 -0.000 0.000 0.290 178 A C -1.545 176.067 177.584 0.046 0.000 1.086 178 A CA -0.482 51.566 52.037 0.018 0.000 0.665 178 A CB 2.003 21.009 19.000 0.011 0.000 1.279 178 A HN 0.054 nan 8.150 nan 0.000 0.423 179 V N 0.755 120.696 119.914 0.046 0.000 2.638 179 V HA 0.827 4.947 4.120 -0.000 0.000 0.306 179 V C -0.729 175.357 176.094 -0.014 0.000 1.052 179 V CA 0.162 62.488 62.300 0.042 0.000 0.885 179 V CB 1.624 33.559 31.823 0.187 0.000 0.999 179 V HN 1.435 nan 8.190 nan 0.000 0.424 180 E N 5.440 125.590 120.200 -0.083 0.000 2.350 180 E HA 0.565 4.915 4.350 -0.000 0.000 0.243 180 E C -0.382 176.136 176.600 -0.137 0.000 0.959 180 E CA -0.658 55.702 56.400 -0.067 0.000 0.883 180 E CB 1.474 31.148 29.700 -0.043 0.000 1.820 180 E HN 0.416 nan 8.360 nan 0.000 0.441 181 M N -0.172 119.366 119.600 -0.103 0.000 2.260 181 M HA 0.216 4.696 4.480 -0.000 0.000 0.326 181 M C 0.275 176.486 176.300 -0.148 0.000 0.930 181 M CA 0.012 55.235 55.300 -0.129 0.000 1.051 181 M CB 0.968 33.540 32.600 -0.047 0.000 1.748 181 M HN 0.606 nan 8.290 nan 0.000 0.606 182 E N -0.849 119.245 120.200 -0.177 0.000 2.641 182 E HA 0.160 4.510 4.350 -0.000 0.000 0.224 182 E C 1.288 177.682 176.600 -0.342 0.000 0.951 182 E CA 0.126 56.377 56.400 -0.249 0.000 1.102 182 E CB -0.403 29.106 29.700 -0.319 0.000 1.091 182 E HN 0.323 nan 8.360 nan 0.000 0.507 183 C N 1.815 120.890 119.300 -0.376 0.000 2.429 183 C HA 0.031 4.491 4.460 -0.000 0.000 0.277 183 C C 2.925 177.484 174.990 -0.718 0.000 1.262 183 C CA 1.465 60.071 59.018 -0.686 0.000 1.733 183 C CB -0.974 26.408 27.740 -0.597 0.000 2.010 183 C HN 0.626 nan 8.230 nan 0.000 0.483 184 A N 0.148 122.782 122.820 -0.310 0.000 1.940 184 A HA -0.195 4.125 4.320 -0.000 0.000 0.219 184 A C 2.181 179.714 177.584 -0.086 0.000 1.176 184 A CA 2.572 54.545 52.037 -0.107 0.000 0.631 184 A CB -1.029 17.955 19.000 -0.026 0.000 0.814 184 A HN 0.586 nan 8.150 nan 0.000 0.446 185 T N -0.041 114.409 114.554 -0.174 0.000 2.777 185 T HA -0.100 4.250 4.350 -0.000 0.000 0.266 185 T C 1.855 176.401 174.700 -0.257 0.000 1.040 185 T CA 1.407 63.334 62.100 -0.288 0.000 1.141 185 T CB -0.371 68.300 68.868 -0.329 0.000 0.868 185 T HN 0.371 nan 8.240 nan 0.000 0.444 186 L N 0.665 121.709 121.223 -0.299 0.000 1.989 186 L HA 0.017 4.357 4.340 -0.000 0.000 0.211 186 L C 2.053 178.927 176.870 0.006 0.000 1.071 186 L CA 1.776 56.485 54.840 -0.218 0.000 0.749 186 L CB -0.874 40.984 42.059 -0.335 0.000 0.890 186 L HN 0.309 nan 8.230 nan 0.000 0.431 187 F N -0.673 119.266 119.950 -0.017 0.000 2.075 187 F HA -0.237 4.290 4.527 -0.000 0.000 0.297 187 F C 2.373 178.159 175.800 -0.024 0.000 1.113 187 F CA 1.251 59.259 58.000 0.012 0.000 1.218 187 F CB -1.001 38.020 39.000 0.034 0.000 0.984 187 F HN 0.072 nan 8.300 nan 0.000 0.472 188 T N 0.924 115.565 114.554 0.145 0.000 2.684 188 T HA -0.222 4.128 4.350 -0.000 0.000 0.267 188 T C 1.829 176.454 174.700 -0.124 0.000 1.036 188 T CA 1.264 63.384 62.100 0.033 0.000 1.148 188 T CB -0.567 68.337 68.868 0.059 0.000 0.863 188 T HN 0.055 nan 8.240 nan 0.000 0.436 189 L N 1.151 122.234 121.223 -0.234 0.000 2.083 189 L HA -0.011 4.329 4.340 -0.000 0.000 0.209 189 L C 2.490 179.082 176.870 -0.463 0.000 1.083 189 L CA 1.582 56.160 54.840 -0.437 0.000 0.752 189 L CB -0.864 40.934 42.059 -0.434 0.000 0.899 189 L HN 0.108 nan 8.230 nan 0.000 0.433 190 S N -0.817 114.796 115.700 -0.145 0.000 2.399 190 S HA -0.168 4.302 4.470 -0.000 0.000 0.231 190 S C 1.951 176.455 174.600 -0.159 0.000 1.022 190 S CA 1.105 59.285 58.200 -0.034 0.000 0.983 190 S CB -0.167 63.224 63.200 0.318 0.000 0.803 190 S HN 0.300 nan 8.310 nan 0.000 0.480 191 K N 1.112 121.450 120.400 -0.103 0.000 2.057 191 K HA 0.081 4.401 4.320 -0.000 0.000 0.206 191 K C 1.883 178.381 176.600 -0.170 0.000 1.050 191 K CA 0.750 56.984 56.287 -0.088 0.000 0.935 191 K CB -0.682 31.801 32.500 -0.029 0.000 0.715 191 K HN 0.155 nan 8.250 nan 0.000 0.439 192 V N 1.111 120.876 119.914 -0.249 0.000 2.379 192 V HA -0.172 3.948 4.120 -0.000 0.000 0.245 192 V C 1.794 177.672 176.094 -0.361 0.000 1.044 192 V CA 1.485 63.626 62.300 -0.264 0.000 1.036 192 V CB -0.264 31.391 31.823 -0.281 0.000 0.664 192 V HN 0.201 nan 8.190 nan 0.000 0.453 193 K N -0.139 119.873 120.400 -0.647 0.000 2.400 193 K HA 0.187 4.507 4.320 -0.000 0.000 0.194 193 K C 1.501 177.712 176.600 -0.648 0.000 1.033 193 K CA 0.865 56.648 56.287 -0.840 0.000 1.021 193 K CB 0.100 31.500 32.500 -1.833 0.000 0.808 193 K HN 0.579 nan 8.250 nan 0.000 0.505 194 G N 1.347 109.884 108.800 -0.439 0.000 2.137 194 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.237 194 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.237 194 G C -0.313 174.612 174.900 0.042 0.000 1.002 194 G CA -0.193 44.815 45.100 -0.152 0.000 0.702 194 G HN 0.063 nan 8.290 nan 0.000 0.515 195 W N 0.214 121.566 121.300 0.086 0.000 2.253 195 W HA 0.652 5.312 4.660 0.000 0.000 0.348 195 W C 0.648 177.242 176.519 0.125 0.000 1.229 195 W CA -1.195 56.235 57.345 0.142 0.000 1.335 195 W CB 0.551 30.194 29.460 0.304 0.000 1.165 195 W HN -0.027 nan 8.180 nan 0.000 0.631 196 K N 1.668 122.276 120.400 0.347 0.000 2.281 196 K HA 0.459 4.779 4.320 -0.000 0.000 0.272 196 K C -0.394 176.360 176.600 0.257 0.000 1.048 196 K CA -0.171 56.247 56.287 0.218 0.000 0.898 196 K CB 1.324 33.895 32.500 0.118 0.000 1.128 196 K HN 0.203 nan 8.250 nan 0.000 0.460 197 S N 1.027 116.888 115.700 0.268 0.000 2.634 197 S HA 0.868 5.338 4.470 -0.000 0.000 0.296 197 S C -1.107 173.636 174.600 0.237 0.000 1.104 197 S CA -0.835 57.556 58.200 0.318 0.000 0.920 197 S CB 2.015 65.481 63.200 0.443 0.000 1.111 197 S HN 0.708 nan 8.310 nan 0.000 0.493 198 A N 0.815 123.807 122.820 0.287 0.000 2.581 198 A HA 0.903 5.223 4.320 -0.000 0.000 0.290 198 A C -1.234 176.543 177.584 0.321 0.000 1.119 198 A CA -0.738 51.441 52.037 0.237 0.000 0.670 198 A CB 1.525 20.578 19.000 0.088 0.000 1.280 198 A HN 0.623 nan 8.150 nan 0.000 0.425 199 T N -0.005 114.718 114.554 0.283 0.000 3.041 199 T HA 0.575 4.925 4.350 -0.000 0.000 0.321 199 T C -1.702 173.091 174.700 0.154 0.000 1.184 199 T CA -0.333 61.912 62.100 0.242 0.000 1.050 199 T CB 1.476 70.510 68.868 0.276 0.000 1.159 199 T HN 1.757 nan 8.240 nan 0.000 0.469 200 V N 4.675 124.686 119.914 0.162 0.000 2.638 200 V HA 0.786 4.906 4.120 -0.000 0.000 0.306 200 V C -1.710 174.561 176.094 0.295 0.000 1.052 200 V CA -0.762 61.610 62.300 0.121 0.000 0.885 200 V CB 1.363 33.138 31.823 -0.081 0.000 0.999 200 V HN 0.799 nan 8.190 nan 0.000 0.424 201 L N 6.138 127.504 121.223 0.238 0.000 2.342 201 L HA 0.714 5.054 4.340 -0.000 0.000 0.271 201 L C -0.686 176.325 176.870 0.234 0.000 1.008 201 L CA -1.067 53.895 54.840 0.203 0.000 0.818 201 L CB 2.188 44.320 42.059 0.121 0.000 1.296 201 L HN 0.382 nan 8.230 nan 0.000 0.427 202 V N 2.537 122.522 119.914 0.118 0.000 2.394 202 V HA 0.237 4.357 4.120 -0.000 0.000 0.282 202 V C 0.180 176.266 176.094 -0.014 0.000 1.031 202 V CA -0.730 61.595 62.300 0.042 0.000 0.881 202 V CB 1.839 33.645 31.823 -0.028 0.000 0.982 202 V HN 0.416 nan 8.190 nan 0.000 0.451 203 V N 5.337 125.226 119.914 -0.041 0.000 2.446 203 V HA 0.096 4.216 4.120 -0.000 0.000 0.276 203 V C 1.254 177.322 176.094 -0.044 0.000 1.030 203 V CA 0.855 63.132 62.300 -0.037 0.000 1.033 203 V CB 0.920 32.715 31.823 -0.048 0.000 0.993 203 V HN 1.130 nan 8.190 nan 0.000 0.477 204 S N 1.987 117.671 115.700 -0.027 0.000 2.505 204 S HA 0.191 4.661 4.470 -0.000 0.000 0.216 204 S C 0.255 174.848 174.600 -0.011 0.000 1.018 204 S CA -0.143 58.045 58.200 -0.019 0.000 0.911 204 S CB 0.196 63.390 63.200 -0.009 0.000 0.818 204 S HN 0.858 nan 8.310 nan 0.000 0.497 205 D N 0.210 120.601 120.400 -0.015 0.000 2.622 205 D HA 0.232 4.872 4.640 -0.000 0.000 0.255 205 D C -1.849 174.432 176.300 -0.032 0.000 1.246 205 D CA -0.565 53.426 54.000 -0.016 0.000 0.795 205 D CB 0.831 41.629 40.800 -0.003 0.000 1.369 205 D HN 0.018 nan 8.370 nan 0.000 0.425 206 N N 1.114 119.794 118.700 -0.034 0.000 2.573 206 N HA 0.184 4.924 4.740 -0.000 0.000 0.262 206 N C 0.276 175.766 175.510 -0.033 0.000 1.029 206 N CA -0.410 52.611 53.050 -0.049 0.000 0.882 206 N CB 1.352 39.801 38.487 -0.062 0.000 1.204 206 N HN 0.260 nan 8.380 nan 0.000 0.519 207 L N 2.792 124.001 121.223 -0.023 0.000 2.275 207 L HA 0.052 4.392 4.340 -0.000 0.000 0.215 207 L C 2.350 179.222 176.870 0.003 0.000 1.119 207 L CA 1.277 56.117 54.840 0.001 0.000 0.790 207 L CB -0.510 41.575 42.059 0.043 0.000 0.919 207 L HN 0.642 nan 8.230 nan 0.000 0.443 208 A N -1.087 121.721 122.820 -0.020 0.000 1.897 208 A HA -0.049 4.271 4.320 -0.000 0.000 0.215 208 A C 1.489 179.062 177.584 -0.017 0.000 1.181 208 A CA 1.064 53.087 52.037 -0.023 0.000 0.620 208 A CB -0.079 18.887 19.000 -0.057 0.000 0.821 208 A HN 0.291 nan 8.150 nan 0.000 0.443 215 T N -0.280 114.274 114.554 -0.001 0.000 2.898 215 T HA 0.255 4.605 4.350 -0.000 0.000 0.301 215 T C 0.633 175.330 174.700 -0.005 0.000 1.049 215 T CA -0.258 61.842 62.100 -0.001 0.000 1.095 215 T CB 1.600 70.469 68.868 0.001 0.000 0.976 215 T HN 0.937 nan 8.240 nan 0.000 0.539 216 K N 0.344 120.740 120.400 -0.007 0.000 2.504 216 K HA -0.066 4.254 4.320 -0.000 0.000 0.195 216 K C 2.001 178.597 176.600 -0.007 0.000 1.036 216 K CA 0.831 57.111 56.287 -0.011 0.000 0.984 216 K CB 0.019 32.510 32.500 -0.014 0.000 0.788 216 K HN 0.870 nan 8.250 nan 0.000 0.488 217 E N 0.970 121.168 120.200 -0.002 0.000 2.033 217 E HA -0.176 4.174 4.350 -0.000 0.000 0.189 217 E C 1.249 177.852 176.600 0.006 0.000 0.979 217 E CA 1.106 57.507 56.400 0.002 0.000 0.802 217 E CB 0.115 29.817 29.700 0.004 0.000 0.763 217 E HN 0.357 nan 8.360 nan 0.000 0.449 218 E N 0.645 120.847 120.200 0.004 0.000 2.110 218 E HA -0.206 4.144 4.350 -0.000 0.000 0.193 218 E C 2.202 178.803 176.600 0.001 0.000 0.988 218 E CA 0.858 57.261 56.400 0.004 0.000 0.804 218 E CB -0.149 29.551 29.700 -0.000 0.000 0.745 218 E HN 0.222 nan 8.360 nan 0.000 0.458 219 L N 1.823 123.043 121.223 -0.006 0.000 1.976 219 L HA -0.199 4.141 4.340 -0.000 0.000 0.209 219 L C 1.988 178.858 176.870 0.001 0.000 1.071 219 L CA 1.915 56.746 54.840 -0.015 0.000 0.746 219 L CB -0.359 41.685 42.059 -0.025 0.000 0.890 219 L HN 0.010 nan 8.230 nan 0.000 0.432 220 E N -0.535 119.668 120.200 0.005 0.000 2.118 220 E HA -0.310 4.040 4.350 -0.000 0.000 0.195 220 E C 2.084 178.713 176.600 0.048 0.000 0.992 220 E CA 1.351 57.763 56.400 0.020 0.000 0.804 220 E CB -0.180 29.527 29.700 0.012 0.000 0.741 220 E HN 0.330 nan 8.360 nan 0.000 0.458 221 K N 1.148 121.575 120.400 0.044 0.000 2.026 221 K HA -0.094 4.226 4.320 -0.000 0.000 0.208 221 K C 2.106 178.769 176.600 0.105 0.000 1.048 221 K CA 1.794 58.118 56.287 0.062 0.000 0.929 221 K CB -0.387 32.140 32.500 0.046 0.000 0.713 221 K HN -0.105 nan 8.250 nan 0.000 0.439 222 S N -0.205 115.553 115.700 0.097 0.000 2.368 222 S HA -0.071 4.399 4.470 -0.000 0.000 0.224 222 S C 1.922 176.717 174.600 0.325 0.000 1.029 222 S CA 1.139 59.437 58.200 0.163 0.000 0.988 222 S CB -0.299 62.893 63.200 -0.013 0.000 0.838 222 S HN 0.149 nan 8.310 nan 0.000 0.462 223 V N 2.383 122.419 119.914 0.203 0.000 2.255 223 V HA -0.219 3.901 4.120 -0.000 0.000 0.247 223 V C 2.434 178.726 176.094 0.330 0.000 1.051 223 V CA 1.577 64.016 62.300 0.231 0.000 1.018 223 V CB -0.555 31.294 31.823 0.043 0.000 0.641 223 V HN 0.456 nan 8.190 nan 0.000 0.445 224 M N -0.561 119.156 119.600 0.195 0.000 2.132 224 M HA -0.137 4.343 4.480 -0.000 0.000 0.263 224 M C 1.982 178.363 176.300 0.134 0.000 1.065 224 M CA 1.550 56.937 55.300 0.145 0.000 1.122 224 M CB -1.457 31.196 32.600 0.088 0.000 1.365 224 M HN 0.336 nan 8.290 nan 0.000 0.411 225 D N 0.240 120.740 120.400 0.167 0.000 2.149 225 D HA -0.100 4.540 4.640 -0.000 0.000 0.198 225 D C 1.913 178.251 176.300 0.063 0.000 0.990 225 D CA 1.571 55.655 54.000 0.140 0.000 0.839 225 D CB -0.340 40.589 40.800 0.215 0.000 0.948 225 D HN 0.496 nan 8.370 nan 0.000 0.460 226 G N -0.676 108.202 108.800 0.130 0.000 3.126 226 G HA2 0.242 4.202 3.960 -0.000 0.000 0.224 226 G HA3 0.242 4.202 3.960 -0.000 0.000 0.224 226 G C 1.490 176.234 174.900 -0.260 0.000 1.142 226 G CA 0.534 45.496 45.100 -0.230 0.000 0.759 226 G HN 0.300 nan 8.290 nan 0.000 0.550 227 A N 1.445 124.239 122.820 -0.045 0.000 1.940 227 A HA -0.019 4.301 4.320 -0.000 0.000 0.219 227 A C 2.267 179.710 177.584 -0.234 0.000 1.176 227 A CA 1.962 53.924 52.037 -0.125 0.000 0.631 227 A CB -0.206 18.828 19.000 0.057 0.000 0.814 227 A HN 0.282 nan 8.150 nan 0.000 0.446 228 K N 0.141 120.437 120.400 -0.173 0.000 2.097 228 K HA 0.084 4.404 4.320 -0.000 0.000 0.205 228 K C 2.160 178.625 176.600 -0.225 0.000 1.050 228 K CA 1.238 57.446 56.287 -0.131 0.000 0.938 228 K CB -0.474 32.000 32.500 -0.043 0.000 0.718 228 K HN 0.428 nan 8.250 nan 0.000 0.442 229 A N 0.559 123.137 122.820 -0.402 0.000 1.902 229 A HA -0.129 4.191 4.320 -0.000 0.000 0.217 229 A C 2.345 179.733 177.584 -0.325 0.000 1.181 229 A CA 1.619 53.347 52.037 -0.514 0.000 0.623 229 A CB -0.769 17.483 19.000 -1.246 0.000 0.818 229 A HN 0.059 nan 8.150 nan 0.000 0.443 230 V N 0.008 119.721 119.914 -0.336 0.000 2.295 230 V HA -0.247 3.873 4.120 -0.000 0.000 0.246 230 V C 2.551 178.492 176.094 -0.255 0.000 1.049 230 V CA 1.963 64.111 62.300 -0.253 0.000 1.024 230 V CB -0.773 30.778 31.823 -0.452 0.000 0.648 230 V HN 0.561 nan 8.190 nan 0.000 0.447 231 L N -0.311 120.692 121.223 -0.367 0.000 2.141 231 L HA -0.165 4.175 4.340 -0.000 0.000 0.209 231 L C 2.361 179.041 176.870 -0.317 0.000 1.094 231 L CA 1.331 55.850 54.840 -0.534 0.000 0.763 231 L CB -0.635 40.724 42.059 -1.167 0.000 0.908 231 L HN 0.356 nan 8.230 nan 0.000 0.437 232 D N -0.580 119.743 120.400 -0.128 0.000 2.117 232 D HA -0.144 4.496 4.640 -0.000 0.000 0.197 232 D C 2.153 178.442 176.300 -0.017 0.000 0.987 232 D CA 1.700 55.725 54.000 0.041 0.000 0.829 232 D CB -0.084 40.722 40.800 0.010 0.000 0.961 232 D HN 0.250 nan 8.370 nan 0.000 0.460 233 T N 1.442 115.957 114.554 -0.064 0.000 2.708 233 T HA -0.090 4.260 4.350 -0.000 0.000 0.266 233 T C 2.161 176.833 174.700 -0.047 0.000 1.037 233 T CA 0.385 62.456 62.100 -0.049 0.000 1.146 233 T CB -0.312 68.530 68.868 -0.045 0.000 0.865 233 T HN 0.125 nan 8.240 nan 0.000 0.435 234 L N 1.234 122.413 121.223 -0.073 0.000 2.079 234 L HA -0.115 4.225 4.340 -0.000 0.000 0.210 234 L C 2.599 179.445 176.870 -0.040 0.000 1.081 234 L CA 1.724 56.523 54.840 -0.068 0.000 0.752 234 L CB -0.605 41.392 42.059 -0.104 0.000 0.896 234 L HN 0.497 nan 8.230 nan 0.000 0.433 235 T N -4.730 109.818 114.554 -0.010 0.000 3.069 235 T HA 0.091 4.441 4.350 -0.000 0.000 0.252 235 T C 1.003 175.719 174.700 0.027 0.000 1.053 235 T CA 0.196 62.316 62.100 0.033 0.000 0.964 235 T CB -0.065 68.877 68.868 0.124 0.000 1.005 235 T HN 0.316 nan 8.240 nan 0.000 0.532 236 S N 0.000 115.706 115.700 0.010 0.000 2.498 236 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 236 S CA 0.000 58.201 58.200 0.002 0.000 1.107 236 S CB 0.000 63.194 63.200 -0.011 0.000 0.593 236 S HN 0.000 nan 8.310 nan 0.000 0.517