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 3dhu_1_A DATA FIRST_RESID 6 DATA SEQUENCE QTQLRNEMIY SVFVRNYSEA GNFAGVTADL QRIKDLGTDI LWLLPINPIG DATA SEQUENCE EVNRKGTLGS PYAIKDYRGI NPEYGTLADF KALTDRAHEL GMKVMLDIVY DATA SEQUENCE NHTSPDSVLA TEHPEWFYHD ADGQLTNKVG DWSDVKDLDY GHHELWQYQI DATA SEQUENCE DTLLYWSQFV DGYRCDVAPL VPLDFWLEAR KQVNAKYPET LWLAESAGSG DATA SEQUENCE FIEELRSQGY TGLSDSELYQ AFDMTYDYDV FGDFKDYWQG RSTVERYVDL DATA SEQUENCE LQRQDATFPG NYVKMRFLEN HDNARMMSLM HSKAEAVNNL TWIFMQRGIP DATA SEQUENCE LIYNGQEFLA EHQPSLFDRD TMVADRHGDV TPLIQKLVTI KQLPLLRAAD DATA SEQUENCE YQLAVVEEGI VKITYRAAGE ALTAWIPLKG QVTAVATKLA AGSYQNLLTD DATA SEQUENCE GPTEVVDGKL TVDGQPVLIK YV 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 6 Q HA 0.000 nan 4.340 nan 0.000 0.214 6 Q C 0.000 175.963 176.000 -0.062 0.000 1.003 6 Q CA 0.000 55.786 55.803 -0.028 0.000 1.022 6 Q CB 0.000 28.728 28.738 -0.017 0.000 1.108 7 T N -0.628 113.882 114.554 -0.073 0.000 3.007 7 T HA -0.089 4.260 4.350 -0.001 0.000 0.270 7 T C 1.750 176.389 174.700 -0.102 0.000 1.107 7 T CA 1.410 63.447 62.100 -0.104 0.000 1.118 7 T CB -0.203 68.606 68.868 -0.099 0.000 0.889 7 T HN 0.634 nan 8.240 nan 0.000 0.506 8 Q N 0.596 120.350 119.800 -0.077 0.000 2.234 8 Q HA 0.027 4.366 4.340 -0.001 0.000 0.206 8 Q C 2.130 178.079 176.000 -0.086 0.000 0.980 8 Q CA 1.206 56.964 55.803 -0.074 0.000 0.869 8 Q CB -0.581 28.124 28.738 -0.055 0.000 0.912 8 Q HN 0.545 nan 8.270 nan 0.000 0.436 9 L N 0.158 121.326 121.223 -0.091 0.000 2.275 9 L HA -0.144 4.195 4.340 -0.001 0.000 0.215 9 L C 2.026 178.815 176.870 -0.136 0.000 1.119 9 L CA 0.839 55.619 54.840 -0.101 0.000 0.790 9 L CB -0.188 41.815 42.059 -0.093 0.000 0.919 9 L HN 0.143 nan 8.230 nan 0.000 0.443 10 R N -0.103 120.304 120.500 -0.156 0.000 2.316 10 R HA -0.058 4.282 4.340 -0.001 0.000 0.202 10 R C 0.892 177.090 176.300 -0.170 0.000 1.029 10 R CA 0.730 56.715 56.100 -0.191 0.000 1.018 10 R CB -0.376 29.795 30.300 -0.216 0.000 0.888 10 R HN 0.494 nan 8.270 nan 0.000 0.471 11 N N 0.261 118.883 118.700 -0.131 0.000 2.235 11 N HA 0.033 4.773 4.740 -0.001 0.000 0.209 11 N C -0.434 175.034 175.510 -0.071 0.000 1.122 11 N CA -0.010 52.980 53.050 -0.100 0.000 0.845 11 N CB 0.582 39.019 38.487 -0.084 0.000 1.004 11 N HN 0.205 nan 8.380 nan 0.000 0.499 12 E N 0.196 120.340 120.200 -0.093 0.000 2.334 12 E HA 0.447 4.797 4.350 -0.001 0.000 0.256 12 E C -0.768 175.766 176.600 -0.110 0.000 0.958 12 E CA -0.803 55.551 56.400 -0.076 0.000 0.821 12 E CB 1.828 31.483 29.700 -0.075 0.000 1.269 12 E HN -0.070 nan 8.360 nan 0.000 0.413 13 M N 1.763 121.316 119.600 -0.078 0.000 2.433 13 M HA 0.424 4.903 4.480 -0.001 0.000 0.290 13 M C -2.087 174.192 176.300 -0.035 0.000 1.173 13 M CA -0.472 54.765 55.300 -0.105 0.000 0.905 13 M CB 1.559 34.146 32.600 -0.022 0.000 1.692 13 M HN 0.554 nan 8.290 nan 0.000 0.462 14 I N 3.733 124.282 120.570 -0.034 0.000 2.412 14 I HA 0.365 4.535 4.170 -0.001 0.000 0.296 14 I C -1.477 174.728 176.117 0.148 0.000 0.987 14 I CA -0.805 60.528 61.300 0.056 0.000 1.180 14 I CB 1.792 39.816 38.000 0.041 0.000 1.340 14 I HN 0.614 nan 8.210 nan 0.000 0.455 15 Y N 4.746 125.071 120.300 0.041 0.000 2.341 15 Y HA 0.477 5.027 4.550 -0.001 0.000 0.338 15 Y C -0.186 175.727 175.900 0.021 0.000 0.965 15 Y CA -0.474 57.644 58.100 0.029 0.000 1.108 15 Y CB 1.868 40.328 38.460 -0.000 0.000 1.180 15 Y HN 0.527 nan 8.280 nan 0.000 0.458 16 S N 5.327 120.789 115.700 -0.397 0.000 2.449 16 S HA 0.768 5.238 4.470 -0.001 0.000 0.310 16 S C -1.713 172.569 174.600 -0.530 0.000 1.096 16 S CA -0.488 57.432 58.200 -0.467 0.000 1.095 16 S CB 0.575 63.483 63.200 -0.487 0.000 1.007 16 S HN 0.493 nan 8.310 nan 0.000 0.474 17 V N 5.880 125.525 119.914 -0.448 0.000 2.495 17 V HA 0.516 4.636 4.120 -0.001 0.000 0.298 17 V C -0.879 175.119 176.094 -0.159 0.000 1.031 17 V CA -0.797 61.341 62.300 -0.271 0.000 0.871 17 V CB 1.518 33.190 31.823 -0.251 0.000 0.988 17 V HN 0.885 nan 8.190 nan 0.000 0.432 18 F N 5.601 125.437 119.950 -0.190 0.000 2.309 18 F HA 0.429 4.956 4.527 -0.000 0.000 0.366 18 F C 1.007 176.726 175.800 -0.136 0.000 1.104 18 F CA -0.777 57.146 58.000 -0.129 0.000 1.179 18 F CB 0.622 39.618 39.000 -0.006 0.000 1.437 18 F HN 0.301 nan 8.300 nan 0.000 0.528 19 V N 5.608 125.529 119.914 0.011 0.000 2.250 19 V HA -0.358 3.762 4.120 -0.001 0.000 0.250 19 V C 2.736 178.646 176.094 -0.306 0.000 1.060 19 V CA 2.506 64.568 62.300 -0.397 0.000 1.030 19 V CB -0.781 30.334 31.823 -1.179 0.000 0.643 19 V HN 0.750 nan 8.190 nan 0.000 0.445 20 R N 0.311 120.757 120.500 -0.090 0.000 2.140 20 R HA -0.250 4.090 4.340 -0.001 0.000 0.250 20 R C 1.777 177.944 176.300 -0.223 0.000 1.150 20 R CA 2.393 58.494 56.100 0.002 0.000 0.966 20 R CB -0.222 30.089 30.300 0.018 0.000 0.869 20 R HN 0.568 nan 8.270 nan 0.000 0.445 21 N N -1.077 117.374 118.700 -0.415 0.000 2.220 21 N HA -0.058 4.681 4.740 -0.001 0.000 0.195 21 N C 0.915 176.327 175.510 -0.162 0.000 1.123 21 N CA 0.180 53.018 53.050 -0.353 0.000 0.874 21 N CB 0.054 38.179 38.487 -0.602 0.000 0.995 21 N HN 0.274 nan 8.380 nan 0.000 0.498 22 Y N 2.049 122.230 120.300 -0.199 0.000 2.224 22 Y HA -0.107 4.442 4.550 -0.000 0.000 0.289 22 Y C 1.044 176.894 175.900 -0.084 0.000 1.146 22 Y CA 0.939 58.965 58.100 -0.122 0.000 1.182 22 Y CB 0.219 38.618 38.460 -0.101 0.000 0.983 22 Y HN -0.026 nan 8.280 nan 0.000 0.524 23 S N -1.503 114.213 115.700 0.028 0.000 2.671 23 S HA 0.290 4.760 4.470 -0.001 0.000 0.299 23 S C 0.572 175.145 174.600 -0.045 0.000 1.116 23 S CA -0.799 57.389 58.200 -0.019 0.000 0.912 23 S CB 1.644 64.894 63.200 0.082 0.000 1.130 23 S HN 0.191 nan 8.310 nan 0.000 0.501 24 E N 1.112 121.283 120.200 -0.049 0.000 2.058 24 E HA -0.152 4.197 4.350 -0.001 0.000 0.194 24 E C 2.230 178.813 176.600 -0.029 0.000 0.997 24 E CA 1.832 58.206 56.400 -0.044 0.000 0.801 24 E CB -0.886 28.790 29.700 -0.040 0.000 0.746 24 E HN 0.796 nan 8.360 nan 0.000 0.450 25 A N 0.108 122.919 122.820 -0.014 0.000 1.968 25 A HA 0.093 4.412 4.320 -0.001 0.000 0.217 25 A C 1.857 179.438 177.584 -0.006 0.000 1.169 25 A CA 1.586 53.620 52.037 -0.005 0.000 0.638 25 A CB -0.557 18.447 19.000 0.006 0.000 0.812 25 A HN 0.346 nan 8.150 nan 0.000 0.446 26 G N -0.090 108.701 108.800 -0.015 0.000 2.221 26 G HA2 -0.279 3.680 3.960 -0.001 0.000 0.265 26 G HA3 -0.279 3.680 3.960 -0.001 0.000 0.265 26 G C -0.181 174.691 174.900 -0.048 0.000 1.041 26 G CA 0.665 45.745 45.100 -0.033 0.000 0.807 26 G HN 1.107 nan 8.290 nan 0.000 0.502 27 N N -1.502 117.147 118.700 -0.085 0.000 2.653 27 N HA 0.712 5.451 4.740 -0.001 0.000 0.294 27 N C 0.763 176.143 175.510 -0.217 0.000 1.305 27 N CA -1.591 51.369 53.050 -0.150 0.000 0.827 27 N CB 0.142 38.617 38.487 -0.020 0.000 1.415 27 N HN -0.148 nan 8.380 nan 0.000 0.546 28 F N -0.052 119.864 119.950 -0.057 0.000 2.126 28 F HA 0.004 4.531 4.527 -0.000 0.000 0.299 28 F C 2.510 178.267 175.800 -0.071 0.000 1.096 28 F CA 1.723 59.672 58.000 -0.084 0.000 1.255 28 F CB -1.188 37.818 39.000 0.010 0.000 0.997 28 F HN 0.704 nan 8.300 nan 0.000 0.479 29 A N 0.371 123.287 122.820 0.160 0.000 1.940 29 A HA -0.108 4.211 4.320 -0.001 0.000 0.219 29 A C 2.620 180.236 177.584 0.053 0.000 1.176 29 A CA 1.844 53.933 52.037 0.088 0.000 0.631 29 A CB -1.618 17.428 19.000 0.076 0.000 0.814 29 A HN 0.413 nan 8.150 nan 0.000 0.446 30 G N -0.841 107.988 108.800 0.048 0.000 2.450 30 G HA2 -0.080 3.879 3.960 -0.001 0.000 0.220 30 G HA3 -0.080 3.879 3.960 -0.001 0.000 0.220 30 G C 1.439 176.398 174.900 0.098 0.000 1.130 30 G CA 1.333 46.479 45.100 0.076 0.000 0.760 30 G HN 0.355 nan 8.290 nan 0.000 0.557 31 V N 0.579 120.479 119.914 -0.023 0.000 2.331 31 V HA -0.101 4.019 4.120 -0.001 0.000 0.242 31 V C 3.065 179.094 176.094 -0.109 0.000 1.034 31 V CA 2.128 64.304 62.300 -0.208 0.000 1.027 31 V CB -0.944 30.688 31.823 -0.319 0.000 0.667 31 V HN 0.341 nan 8.190 nan 0.000 0.457 32 T N 1.114 115.634 114.554 -0.057 0.000 2.737 32 T HA -0.241 4.109 4.350 -0.001 0.000 0.269 32 T C 1.968 176.651 174.700 -0.028 0.000 1.040 32 T CA 1.787 63.854 62.100 -0.056 0.000 1.142 32 T CB -0.477 68.368 68.868 -0.039 0.000 0.861 32 T HN 0.553 nan 8.240 nan 0.000 0.456 33 A N 0.757 123.580 122.820 0.005 0.000 2.125 33 A HA -0.056 4.264 4.320 -0.001 0.000 0.219 33 A C 1.844 179.443 177.584 0.026 0.000 1.156 33 A CA 1.507 53.554 52.037 0.018 0.000 0.671 33 A CB -0.231 18.790 19.000 0.033 0.000 0.794 33 A HN 0.414 nan 8.150 nan 0.000 0.459 34 D N -1.573 118.851 120.400 0.040 0.000 2.535 34 D HA 0.261 4.901 4.640 -0.001 0.000 0.229 34 D C 1.237 177.548 176.300 0.019 0.000 1.238 34 D CA -0.147 53.897 54.000 0.073 0.000 0.824 34 D CB -0.068 40.861 40.800 0.215 0.000 1.045 34 D HN 0.305 nan 8.370 nan 0.000 0.500 35 L N 0.096 121.300 121.223 -0.032 0.000 2.201 35 L HA -0.119 4.221 4.340 -0.001 0.000 0.212 35 L C 2.208 179.040 176.870 -0.062 0.000 1.105 35 L CA 0.845 55.644 54.840 -0.069 0.000 0.775 35 L CB -0.097 41.907 42.059 -0.090 0.000 0.913 35 L HN 0.114 nan 8.230 nan 0.000 0.440 36 Q N 0.510 120.287 119.800 -0.039 0.000 2.124 36 Q HA -0.228 4.111 4.340 -0.001 0.000 0.202 36 Q C 2.257 178.232 176.000 -0.042 0.000 0.977 36 Q CA 1.611 57.392 55.803 -0.036 0.000 0.850 36 Q CB -0.120 28.606 28.738 -0.021 0.000 0.901 36 Q HN 0.264 nan 8.270 nan 0.000 0.429 37 R N -0.340 120.143 120.500 -0.028 0.000 2.066 37 R HA -0.091 4.248 4.340 -0.001 0.000 0.232 37 R C 2.211 178.442 176.300 -0.115 0.000 1.131 37 R CA 1.578 57.658 56.100 -0.032 0.000 0.955 37 R CB -0.366 29.952 30.300 0.031 0.000 0.851 37 R HN 0.388 nan 8.270 nan 0.000 0.432 38 I N 1.307 121.778 120.570 -0.165 0.000 2.163 38 I HA -0.325 3.845 4.170 -0.001 0.000 0.243 38 I C 2.493 178.469 176.117 -0.235 0.000 1.085 38 I CA 1.462 62.560 61.300 -0.336 0.000 1.347 38 I CB -0.392 37.417 38.000 -0.319 0.000 1.044 38 I HN 0.159 nan 8.210 nan 0.000 0.408 39 K N 1.485 121.801 120.400 -0.139 0.000 2.009 39 K HA -0.237 4.083 4.320 -0.001 0.000 0.210 39 K C 1.582 178.132 176.600 -0.082 0.000 1.049 39 K CA 2.055 58.286 56.287 -0.094 0.000 0.929 39 K CB -0.557 31.903 32.500 -0.066 0.000 0.714 39 K HN 0.209 nan 8.250 nan 0.000 0.440 40 D N 0.072 120.426 120.400 -0.077 0.000 2.218 40 D HA -0.120 4.519 4.640 -0.001 0.000 0.204 40 D C 1.734 177.993 176.300 -0.067 0.000 0.976 40 D CA 0.695 54.660 54.000 -0.058 0.000 0.853 40 D CB -0.182 40.593 40.800 -0.043 0.000 0.939 40 D HN 0.183 nan 8.370 nan 0.000 0.481 41 L N -0.051 121.108 121.223 -0.107 0.000 2.187 41 L HA -0.003 4.337 4.340 -0.001 0.000 0.213 41 L C 1.519 178.355 176.870 -0.057 0.000 1.100 41 L CA 1.961 56.734 54.840 -0.111 0.000 0.765 41 L CB -0.226 41.704 42.059 -0.214 0.000 0.904 41 L HN 0.242 nan 8.230 nan 0.000 0.437 42 G N -2.309 106.461 108.800 -0.050 0.000 2.164 42 G HA2 -0.208 3.752 3.960 -0.001 0.000 0.154 42 G HA3 -0.208 3.752 3.960 -0.001 0.000 0.154 42 G C 0.399 175.301 174.900 0.005 0.000 1.014 42 G CA 0.094 45.190 45.100 -0.006 0.000 0.683 42 G HN 0.324 nan 8.290 nan 0.000 0.500 43 T N 1.629 116.163 114.554 -0.033 0.000 2.867 43 T HA 0.291 4.641 4.350 -0.001 0.000 0.297 43 T C 0.974 175.669 174.700 -0.007 0.000 0.989 43 T CA 0.721 62.814 62.100 -0.011 0.000 1.159 43 T CB 1.081 69.918 68.868 -0.052 0.000 0.928 43 T HN 0.258 nan 8.240 nan 0.000 0.538 44 D N 2.133 122.535 120.400 0.004 0.000 2.262 44 D HA 0.128 4.768 4.640 -0.001 0.000 0.212 44 D C 0.495 176.792 176.300 -0.004 0.000 0.964 44 D CA 0.764 54.759 54.000 -0.008 0.000 0.875 44 D CB 0.644 41.433 40.800 -0.020 0.000 0.996 44 D HN 0.437 nan 8.370 nan 0.000 0.497 45 I N 1.807 122.385 120.570 0.013 0.000 2.447 45 I HA 0.156 4.326 4.170 -0.001 0.000 0.287 45 I C -1.021 175.140 176.117 0.074 0.000 1.023 45 I CA -0.857 60.456 61.300 0.020 0.000 1.083 45 I CB 2.682 40.681 38.000 -0.002 0.000 1.245 45 I HN -0.174 nan 8.210 nan 0.000 0.434 46 L N 7.710 128.968 121.223 0.060 0.000 2.259 46 L HA 0.395 4.734 4.340 -0.001 0.000 0.288 46 L C -1.016 175.928 176.870 0.123 0.000 1.051 46 L CA -0.060 54.833 54.840 0.089 0.000 0.824 46 L CB 0.312 42.382 42.059 0.017 0.000 1.206 46 L HN 0.626 nan 8.230 nan 0.000 0.429 47 W N 7.813 129.091 121.300 -0.036 0.000 2.316 47 W HA 0.551 5.211 4.660 -0.000 0.000 0.308 47 W C -1.669 174.817 176.519 -0.055 0.000 1.106 47 W CA -1.526 55.781 57.345 -0.064 0.000 1.262 47 W CB 0.485 29.902 29.460 -0.071 0.000 1.233 47 W HN 0.419 nan 8.180 nan 0.000 0.447 48 L N 7.635 128.884 121.223 0.043 0.000 2.307 48 L HA 0.308 4.648 4.340 -0.001 0.000 0.282 48 L C 0.931 177.672 176.870 -0.216 0.000 1.051 48 L CA -1.069 53.677 54.840 -0.156 0.000 0.804 48 L CB 0.781 42.845 42.059 0.008 0.000 1.197 48 L HN 0.292 nan 8.230 nan 0.000 0.431 49 L N 2.948 123.926 121.223 -0.409 0.000 2.472 49 L HA 0.116 4.455 4.340 -0.001 0.000 0.273 49 L C -1.930 174.814 176.870 -0.209 0.000 1.254 49 L CA -1.413 53.206 54.840 -0.369 0.000 0.823 49 L CB -0.134 41.551 42.059 -0.624 0.000 1.096 49 L HN 0.311 nan 8.230 nan 0.000 0.521 50 P HA -0.027 nan 4.420 nan 0.000 0.266 50 P C 0.290 177.542 177.300 -0.081 0.000 1.195 50 P CA 0.436 63.386 63.100 -0.250 0.000 0.768 50 P CB 0.301 31.742 31.700 -0.432 0.000 0.838 51 I N -1.313 119.223 120.570 -0.057 0.000 4.009 51 I HA 0.316 4.486 4.170 -0.001 0.000 0.331 51 I C -0.313 175.775 176.117 -0.049 0.000 1.462 51 I CA -0.460 60.893 61.300 0.089 0.000 1.117 51 I CB -0.174 37.905 38.000 0.131 0.000 1.091 51 I HN 0.084 nan 8.210 nan 0.000 0.410 52 N N 2.058 120.705 118.700 -0.088 0.000 2.482 52 N HA 0.474 5.214 4.740 -0.001 0.000 0.279 52 N C -2.736 172.732 175.510 -0.070 0.000 1.182 52 N CA -1.572 51.467 53.050 -0.018 0.000 0.969 52 N CB 0.481 39.009 38.487 0.069 0.000 1.201 52 N HN -0.074 nan 8.380 nan 0.000 0.523 53 P HA 0.045 nan 4.420 nan 0.000 0.266 53 P C -0.773 176.496 177.300 -0.051 0.000 1.195 53 P CA 0.466 63.535 63.100 -0.052 0.000 0.768 53 P CB 0.488 32.184 31.700 -0.007 0.000 0.838 54 I N 1.807 122.340 120.570 -0.062 0.000 2.392 54 I HA 0.342 4.512 4.170 -0.001 0.000 0.295 54 I C 1.254 177.361 176.117 -0.016 0.000 0.985 54 I CA -0.588 60.690 61.300 -0.037 0.000 1.221 54 I CB 1.318 39.295 38.000 -0.038 0.000 1.366 54 I HN 0.336 nan 8.210 nan 0.000 0.467 55 G N 3.713 112.512 108.800 -0.002 0.000 2.368 55 G HA2 -0.010 3.949 3.960 -0.001 0.000 0.233 55 G HA3 -0.010 3.949 3.960 -0.001 0.000 0.233 55 G C 0.355 175.255 174.900 0.000 0.000 1.267 55 G CA -0.060 45.040 45.100 -0.000 0.000 0.873 55 G HN 0.851 nan 8.290 nan 0.000 0.539 56 E N 0.402 120.598 120.200 -0.007 0.000 2.162 56 E HA 0.018 4.367 4.350 -0.001 0.000 0.193 56 E C 1.007 177.602 176.600 -0.008 0.000 0.953 56 E CA -0.109 56.286 56.400 -0.007 0.000 0.849 56 E CB 0.270 29.964 29.700 -0.011 0.000 0.810 56 E HN 0.300 nan 8.360 nan 0.000 0.470 57 V N 3.415 123.321 119.914 -0.013 0.000 2.572 57 V HA -0.066 4.053 4.120 -0.001 0.000 0.291 57 V C 0.248 176.335 176.094 -0.011 0.000 1.039 57 V CA 0.010 62.301 62.300 -0.015 0.000 1.055 57 V CB 0.506 32.315 31.823 -0.024 0.000 0.969 57 V HN 0.440 nan 8.190 nan 0.000 0.482 58 N N 1.883 120.576 118.700 -0.012 0.000 2.693 58 N HA -0.211 4.529 4.740 -0.001 0.000 0.249 58 N C 0.530 176.031 175.510 -0.015 0.000 1.119 58 N CA 1.076 54.119 53.050 -0.013 0.000 0.717 58 N CB -0.900 37.583 38.487 -0.006 0.000 1.071 58 N HN 0.820 nan 8.380 nan 0.000 0.555 59 R N 1.390 121.883 120.500 -0.011 0.000 2.638 59 R HA 0.033 4.372 4.340 -0.001 0.000 0.268 59 R C -0.018 176.257 176.300 -0.041 0.000 1.006 59 R CA 0.487 56.584 56.100 -0.005 0.000 1.088 59 R CB 0.509 30.814 30.300 0.008 0.000 0.950 59 R HN 0.053 nan 8.270 nan 0.000 0.419 60 K N 2.963 123.323 120.400 -0.067 0.000 2.234 60 K HA 0.283 4.603 4.320 -0.001 0.000 0.277 60 K C 0.152 176.674 176.600 -0.130 0.000 1.038 60 K CA 0.294 56.436 56.287 -0.241 0.000 0.888 60 K CB 1.681 33.807 32.500 -0.624 0.000 1.091 60 K HN 0.951 nan 8.250 nan 0.000 0.467 61 G N 1.551 110.290 108.800 -0.102 0.000 2.601 61 G HA2 -0.371 3.588 3.960 -0.001 0.000 0.252 61 G HA3 -0.371 3.588 3.960 -0.001 0.000 0.252 61 G C 0.859 175.796 174.900 0.061 0.000 1.294 61 G CA 0.246 45.365 45.100 0.031 0.000 0.912 61 G HN 0.613 nan 8.290 nan 0.000 0.574 62 T N -1.668 112.941 114.554 0.090 0.000 2.852 62 T HA 0.249 4.599 4.350 -0.001 0.000 0.256 62 T C 2.466 177.203 174.700 0.061 0.000 1.038 62 T CA 1.751 63.888 62.100 0.061 0.000 1.141 62 T CB -0.087 68.814 68.868 0.054 0.000 0.869 62 T HN 0.599 nan 8.240 nan 0.000 0.439 63 L N 0.737 122.012 121.223 0.088 0.000 2.513 63 L HA 0.454 4.794 4.340 -0.001 0.000 0.222 63 L C 1.425 178.350 176.870 0.092 0.000 1.096 63 L CA 0.207 55.087 54.840 0.067 0.000 0.857 63 L CB -0.585 41.508 42.059 0.056 0.000 1.026 63 L HN 0.721 nan 8.230 nan 0.000 0.469 64 G N 0.268 109.168 108.800 0.168 0.000 2.758 64 G HA2 -0.228 3.732 3.960 -0.001 0.000 0.686 64 G HA3 -0.228 3.732 3.960 -0.001 0.000 0.686 64 G C -0.341 174.724 174.900 0.275 0.000 1.389 64 G CA -0.259 44.970 45.100 0.215 0.000 0.845 64 G HN 0.106 nan 8.290 nan 0.000 0.572 65 S N 1.068 116.979 115.700 0.352 0.000 2.545 65 S HA 0.607 5.076 4.470 -0.001 0.000 0.275 65 S C -0.289 174.359 174.600 0.080 0.000 1.299 65 S CA -0.635 57.709 58.200 0.239 0.000 1.048 65 S CB 1.190 64.609 63.200 0.364 0.000 0.938 65 S HN 0.488 nan 8.310 nan 0.000 0.496 66 P HA -0.051 nan 4.420 nan 0.000 0.223 66 P C 0.167 177.239 177.300 -0.379 0.000 1.144 66 P CA 1.080 64.022 63.100 -0.262 0.000 0.783 66 P CB -0.138 31.295 31.700 -0.444 0.000 0.771 67 Y N -0.347 119.941 120.300 -0.021 0.000 2.546 67 Y HA 0.246 4.795 4.550 -0.001 0.000 0.287 67 Y C 1.476 177.441 175.900 0.109 0.000 1.158 67 Y CA -0.014 58.106 58.100 0.033 0.000 1.307 67 Y CB -0.561 37.884 38.460 -0.026 0.000 1.036 67 Y HN -0.137 nan 8.280 nan 0.000 0.532 68 A N 1.132 124.041 122.820 0.148 0.000 2.774 68 A HA 0.457 4.776 4.320 -0.001 0.000 0.326 68 A C -0.304 177.320 177.584 0.066 0.000 1.478 68 A CA -0.396 51.710 52.037 0.116 0.000 1.099 68 A CB -1.137 17.913 19.000 0.083 0.000 1.148 68 A HN 0.281 nan 8.150 nan 0.000 0.519 69 I N 1.871 122.484 120.570 0.072 0.000 2.325 69 I HA 0.161 4.330 4.170 -0.001 0.000 0.291 69 I C 1.312 177.380 176.117 -0.082 0.000 1.019 69 I CA -0.242 61.047 61.300 -0.019 0.000 1.302 69 I CB 1.699 39.686 38.000 -0.022 0.000 1.401 69 I HN 0.716 nan 8.210 nan 0.000 0.485 70 K N 2.985 123.352 120.400 -0.055 0.000 2.243 70 K HA -0.022 4.298 4.320 -0.001 0.000 0.201 70 K C -0.118 176.454 176.600 -0.048 0.000 1.051 70 K CA 0.918 57.178 56.287 -0.045 0.000 0.970 70 K CB 0.362 32.850 32.500 -0.020 0.000 0.755 70 K HN 0.577 nan 8.250 nan 0.000 0.465 71 D N -1.269 119.112 120.400 -0.031 0.000 2.613 71 D HA 0.063 4.703 4.640 -0.001 0.000 0.230 71 D C -0.303 176.106 176.300 0.181 0.000 1.365 71 D CA -0.486 53.552 54.000 0.064 0.000 0.976 71 D CB 0.498 41.364 40.800 0.109 0.000 1.415 71 D HN -0.107 nan 8.370 nan 0.000 0.589 72 Y N 2.025 122.522 120.300 0.328 0.000 2.421 72 Y HA 0.048 4.597 4.550 -0.000 0.000 0.292 72 Y C 2.031 178.260 175.900 0.548 0.000 1.136 72 Y CA 0.944 59.292 58.100 0.414 0.000 1.255 72 Y CB 0.131 38.885 38.460 0.491 0.000 0.991 72 Y HN 0.305 nan 8.280 nan 0.000 0.552 73 R N -0.676 120.155 120.500 0.551 0.000 2.362 73 R HA 0.234 4.574 4.340 -0.001 0.000 0.227 73 R C 1.010 177.535 176.300 0.374 0.000 0.905 73 R CA 0.251 56.588 56.100 0.395 0.000 1.067 73 R CB 0.290 30.621 30.300 0.051 0.000 1.078 73 R HN 0.165 nan 8.270 nan 0.000 0.516 74 G N 0.318 109.357 108.800 0.397 0.000 2.521 74 G HA2 0.460 4.420 3.960 -0.001 0.000 0.323 74 G HA3 0.460 4.420 3.960 -0.001 0.000 0.323 74 G C -0.550 174.557 174.900 0.345 0.000 1.211 74 G CA -0.549 44.728 45.100 0.295 0.000 0.979 74 G HN -0.078 nan 8.290 nan 0.000 0.490 75 I N 1.163 121.879 120.570 0.243 0.000 2.377 75 I HA 0.179 4.348 4.170 -0.001 0.000 0.293 75 I C -0.215 175.953 176.117 0.086 0.000 0.987 75 I CA -1.076 60.348 61.300 0.206 0.000 1.185 75 I CB 1.513 39.678 38.000 0.275 0.000 1.341 75 I HN 0.378 nan 8.210 nan 0.000 0.455 76 N N 8.716 127.400 118.700 -0.027 0.000 2.434 76 N HA 0.065 4.805 4.740 -0.001 0.000 0.268 76 N C -1.816 173.594 175.510 -0.167 0.000 1.256 76 N CA -1.270 51.658 53.050 -0.204 0.000 0.914 76 N CB 1.111 39.263 38.487 -0.557 0.000 1.088 76 N HN 0.263 nan 8.380 nan 0.000 0.478 77 P HA -0.108 nan 4.420 nan 0.000 0.221 77 P C 0.775 178.028 177.300 -0.077 0.000 1.145 77 P CA 0.995 64.070 63.100 -0.042 0.000 0.795 77 P CB 0.303 31.989 31.700 -0.024 0.000 0.775 78 E N -1.505 118.587 120.200 -0.179 0.000 2.130 78 E HA -0.218 4.132 4.350 -0.001 0.000 0.196 78 E C 1.159 177.749 176.600 -0.017 0.000 0.998 78 E CA 1.128 57.433 56.400 -0.159 0.000 0.806 78 E CB -0.281 29.214 29.700 -0.342 0.000 0.738 78 E HN 0.364 nan 8.360 nan 0.000 0.459 79 Y N -1.094 119.034 120.300 -0.286 0.000 2.500 79 Y HA 0.234 4.784 4.550 -0.001 0.000 0.270 79 Y C 1.389 177.064 175.900 -0.375 0.000 1.134 79 Y CA 0.579 58.322 58.100 -0.594 0.000 1.293 79 Y CB 0.587 38.263 38.460 -1.306 0.000 1.063 79 Y HN 0.109 nan 8.280 nan 0.000 0.534 80 G N 0.050 108.878 108.800 0.046 0.000 2.545 80 G HA2 -0.073 3.887 3.960 -0.001 0.000 0.211 80 G HA3 -0.073 3.887 3.960 -0.001 0.000 0.211 80 G C -0.133 174.904 174.900 0.228 0.000 1.167 80 G CA -0.286 44.908 45.100 0.157 0.000 1.151 80 G HN 0.403 nan 8.290 nan 0.000 0.581 81 T N -1.790 112.946 114.554 0.303 0.000 2.888 81 T HA 0.702 5.052 4.350 -0.001 0.000 0.288 81 T C 1.484 176.348 174.700 0.274 0.000 1.063 81 T CA 0.240 62.486 62.100 0.243 0.000 1.010 81 T CB 1.776 70.740 68.868 0.160 0.000 1.214 81 T HN 1.130 nan 8.240 nan 0.000 0.533 82 L N 0.667 122.009 121.223 0.199 0.000 2.012 82 L HA -0.026 4.314 4.340 -0.001 0.000 0.210 82 L C 2.977 179.917 176.870 0.117 0.000 1.073 82 L CA 2.146 57.080 54.840 0.158 0.000 0.748 82 L CB -0.996 41.148 42.059 0.140 0.000 0.891 82 L HN 0.986 nan 8.230 nan 0.000 0.431 83 A N -0.384 122.506 122.820 0.116 0.000 1.940 83 A HA -0.264 4.056 4.320 -0.001 0.000 0.219 83 A C 1.841 179.458 177.584 0.055 0.000 1.176 83 A CA 2.036 54.123 52.037 0.084 0.000 0.631 83 A CB -0.589 18.461 19.000 0.084 0.000 0.814 83 A HN 0.509 nan 8.150 nan 0.000 0.446 84 D N -1.132 119.335 120.400 0.112 0.000 2.117 84 D HA -0.132 4.508 4.640 -0.001 0.000 0.197 84 D C 1.640 177.892 176.300 -0.081 0.000 0.987 84 D CA 1.269 55.345 54.000 0.126 0.000 0.829 84 D CB -0.468 40.537 40.800 0.341 0.000 0.961 84 D HN 0.468 nan 8.370 nan 0.000 0.460 85 F N 2.149 121.816 119.950 -0.470 0.000 2.069 85 F HA -0.189 4.337 4.527 -0.001 0.000 0.298 85 F C 2.284 177.770 175.800 -0.523 0.000 1.113 85 F CA 1.566 58.987 58.000 -0.965 0.000 1.214 85 F CB -0.160 38.310 39.000 -0.884 0.000 0.978 85 F HN -0.217 nan 8.300 nan 0.000 0.474 86 K N 0.173 120.350 120.400 -0.372 0.000 2.103 86 K HA -0.169 4.151 4.320 -0.001 0.000 0.207 86 K C 2.173 178.621 176.600 -0.253 0.000 1.048 86 K CA 1.228 57.344 56.287 -0.285 0.000 0.930 86 K CB -0.430 32.082 32.500 0.020 0.000 0.716 86 K HN 0.344 nan 8.250 nan 0.000 0.444 87 A N 1.274 123.977 122.820 -0.194 0.000 1.933 87 A HA -0.140 4.180 4.320 -0.001 0.000 0.218 87 A C 2.082 179.534 177.584 -0.219 0.000 1.175 87 A CA 1.331 53.281 52.037 -0.146 0.000 0.628 87 A CB -0.559 18.399 19.000 -0.070 0.000 0.814 87 A HN 0.457 nan 8.150 nan 0.000 0.444 88 L N 0.051 121.076 121.223 -0.329 0.000 1.994 88 L HA -0.170 4.170 4.340 -0.001 0.000 0.208 88 L C 2.935 179.536 176.870 -0.448 0.000 1.071 88 L CA 2.510 57.136 54.840 -0.358 0.000 0.745 88 L CB -0.595 41.226 42.059 -0.398 0.000 0.892 88 L HN 0.597 nan 8.230 nan 0.000 0.431 89 T N -3.732 110.428 114.554 -0.656 0.000 2.746 89 T HA -0.195 4.154 4.350 -0.001 0.000 0.267 89 T C 1.593 175.904 174.700 -0.650 0.000 1.039 89 T CA 1.345 63.005 62.100 -0.733 0.000 1.142 89 T CB -0.599 67.804 68.868 -0.775 0.000 0.866 89 T HN 0.327 nan 8.240 nan 0.000 0.444 90 D N 1.094 121.288 120.400 -0.344 0.000 2.117 90 D HA -0.054 4.586 4.640 -0.001 0.000 0.197 90 D C 2.356 178.570 176.300 -0.142 0.000 0.987 90 D CA 1.090 54.998 54.000 -0.154 0.000 0.829 90 D CB -0.342 40.413 40.800 -0.074 0.000 0.961 90 D HN 0.319 nan 8.370 nan 0.000 0.460 91 R N 1.095 121.491 120.500 -0.174 0.000 2.066 91 R HA 0.019 4.359 4.340 -0.001 0.000 0.232 91 R C 2.001 178.219 176.300 -0.137 0.000 1.131 91 R CA 1.714 57.738 56.100 -0.126 0.000 0.955 91 R CB -0.840 29.390 30.300 -0.117 0.000 0.851 91 R HN 0.062 nan 8.270 nan 0.000 0.432 92 A N -0.121 122.565 122.820 -0.223 0.000 1.892 92 A HA -0.237 4.083 4.320 -0.001 0.000 0.218 92 A C 2.039 179.561 177.584 -0.102 0.000 1.188 92 A CA 2.025 53.941 52.037 -0.202 0.000 0.631 92 A CB -1.024 17.799 19.000 -0.296 0.000 0.822 92 A HN 0.699 nan 8.150 nan 0.000 0.447 93 H N -1.292 117.723 119.070 -0.091 0.000 2.389 93 H HA 0.025 4.581 4.556 -0.000 0.000 0.299 93 H C 2.579 177.872 175.328 -0.059 0.000 1.081 93 H CA 1.351 57.355 56.048 -0.073 0.000 1.345 93 H CB 0.006 29.724 29.762 -0.073 0.000 1.393 93 H HN 0.675 nan 8.280 nan 0.000 0.520 94 E N 1.597 121.829 120.200 0.053 0.000 2.118 94 E HA -0.128 4.222 4.350 -0.001 0.000 0.195 94 E C 1.894 178.494 176.600 0.001 0.000 0.992 94 E CA 1.295 57.704 56.400 0.015 0.000 0.804 94 E CB -0.797 28.899 29.700 -0.008 0.000 0.741 94 E HN 0.459 nan 8.360 nan 0.000 0.458 95 L N -1.020 120.196 121.223 -0.011 0.000 2.591 95 L HA 0.336 4.676 4.340 -0.001 0.000 0.228 95 L C 1.902 178.765 176.870 -0.012 0.000 1.133 95 L CA 0.489 55.317 54.840 -0.020 0.000 0.880 95 L CB 0.353 42.389 42.059 -0.038 0.000 1.033 95 L HN 0.562 nan 8.230 nan 0.000 0.450 96 G N -0.201 108.603 108.800 0.007 0.000 2.132 96 G HA2 -0.271 3.689 3.960 -0.001 0.000 0.234 96 G HA3 -0.271 3.689 3.960 -0.001 0.000 0.234 96 G C 0.159 175.065 174.900 0.010 0.000 0.989 96 G CA -0.115 44.988 45.100 0.006 0.000 0.676 96 G HN 0.223 nan 8.290 nan 0.000 0.522 97 M N -0.244 119.369 119.600 0.021 0.000 2.478 97 M HA 0.500 4.979 4.480 -0.001 0.000 0.327 97 M C 0.514 176.853 176.300 0.066 0.000 1.187 97 M CA -0.447 54.861 55.300 0.013 0.000 1.022 97 M CB 1.441 34.027 32.600 -0.022 0.000 1.629 97 M HN 0.058 nan 8.290 nan 0.000 0.461 98 K N 0.893 121.313 120.400 0.033 0.000 2.110 98 K HA 0.578 4.898 4.320 -0.001 0.000 0.263 98 K C -1.188 175.413 176.600 0.003 0.000 0.975 98 K CA -0.681 55.632 56.287 0.043 0.000 0.895 98 K CB 1.611 34.099 32.500 -0.020 0.000 1.060 98 K HN 0.357 nan 8.250 nan 0.000 0.448 99 V N 3.556 123.467 119.914 -0.005 0.000 2.427 99 V HA 0.368 4.488 4.120 -0.001 0.000 0.286 99 V C -0.294 175.745 176.094 -0.091 0.000 1.034 99 V CA -0.738 61.527 62.300 -0.058 0.000 0.893 99 V CB 1.330 33.074 31.823 -0.133 0.000 0.982 99 V HN 0.768 nan 8.190 nan 0.000 0.452 100 M N 5.843 125.411 119.600 -0.053 0.000 2.311 100 M HA 0.610 5.089 4.480 -0.001 0.000 0.325 100 M C -1.698 174.610 176.300 0.012 0.000 1.061 100 M CA -0.458 54.770 55.300 -0.120 0.000 0.957 100 M CB 1.502 34.049 32.600 -0.088 0.000 1.646 100 M HN 0.517 nan 8.290 nan 0.000 0.434 101 L N 2.592 123.761 121.223 -0.090 0.000 2.344 101 L HA 0.477 4.817 4.340 -0.001 0.000 0.272 101 L C -0.249 176.678 176.870 0.095 0.000 1.035 101 L CA -0.882 53.978 54.840 0.033 0.000 0.807 101 L CB 1.556 43.574 42.059 -0.069 0.000 1.237 101 L HN 0.655 nan 8.230 nan 0.000 0.442 102 D N 2.207 122.692 120.400 0.142 0.000 2.277 102 D HA 0.269 4.909 4.640 -0.001 0.000 0.249 102 D C -0.682 175.632 176.300 0.024 0.000 1.134 102 D CA -0.265 53.827 54.000 0.154 0.000 0.863 102 D CB 1.202 42.172 40.800 0.283 0.000 1.143 102 D HN 0.068 nan 8.370 nan 0.000 0.458 103 I N 4.188 124.745 120.570 -0.021 0.000 2.339 103 I HA 0.160 4.330 4.170 -0.001 0.000 0.290 103 I C 0.127 176.202 176.117 -0.070 0.000 0.994 103 I CA -0.829 60.354 61.300 -0.194 0.000 1.191 103 I CB 1.478 39.250 38.000 -0.380 0.000 1.343 103 I HN 0.088 nan 8.210 nan 0.000 0.458 104 V N 7.910 127.839 119.914 0.025 0.000 2.235 104 V HA 0.203 4.323 4.120 -0.001 0.000 0.266 104 V C -0.032 176.272 176.094 0.350 0.000 1.055 104 V CA -0.334 62.085 62.300 0.198 0.000 0.844 104 V CB 0.335 32.336 31.823 0.296 0.000 1.097 104 V HN 0.551 nan 8.190 nan 0.000 0.453 105 Y N 1.399 121.744 120.300 0.075 0.000 2.467 105 Y HA 0.167 4.717 4.550 -0.001 0.000 0.250 105 Y C 2.012 177.929 175.900 0.027 0.000 1.155 105 Y CA -0.523 57.594 58.100 0.028 0.000 1.249 105 Y CB -0.271 38.153 38.460 -0.060 0.000 1.146 105 Y HN 0.594 nan 8.280 nan 0.000 0.524 106 N N 0.689 119.437 118.700 0.080 0.000 2.331 106 N HA -0.094 4.646 4.740 -0.001 0.000 0.180 106 N C 0.098 175.733 175.510 0.209 0.000 1.019 106 N CA 0.921 54.035 53.050 0.106 0.000 0.881 106 N CB 0.189 38.754 38.487 0.129 0.000 0.972 106 N HN 0.429 nan 8.380 nan 0.000 0.435 107 H N -4.599 114.667 119.070 0.327 0.000 2.987 107 H HA 0.333 4.889 4.556 -0.001 0.000 0.316 107 H C -1.348 174.171 175.328 0.318 0.000 1.380 107 H CA -0.725 55.505 56.048 0.303 0.000 1.160 107 H CB 0.660 30.604 29.762 0.302 0.000 1.865 107 H HN 0.049 nan 8.280 nan 0.000 0.521 108 T N -1.137 113.729 114.554 0.520 0.000 2.907 108 T HA 0.464 4.813 4.350 -0.001 0.000 0.290 108 T C 0.292 175.142 174.700 0.250 0.000 1.066 108 T CA -0.299 61.996 62.100 0.325 0.000 1.012 108 T CB 1.488 70.514 68.868 0.265 0.000 1.184 108 T HN 0.862 nan 8.240 nan 0.000 0.522 109 S N 0.774 116.546 115.700 0.121 0.000 2.569 109 S HA 0.217 4.687 4.470 -0.001 0.000 0.274 109 S C -1.778 172.835 174.600 0.022 0.000 1.353 109 S CA -0.718 57.518 58.200 0.059 0.000 1.023 109 S CB -0.125 63.088 63.200 0.022 0.000 0.876 109 S HN 0.621 nan 8.310 nan 0.000 0.540 110 P HA -0.017 nan 4.420 nan 0.000 0.223 110 P C 0.356 177.588 177.300 -0.114 0.000 1.151 110 P CA 1.090 64.138 63.100 -0.085 0.000 0.787 110 P CB -0.185 31.481 31.700 -0.056 0.000 0.788 111 D N -1.707 118.652 120.400 -0.069 0.000 2.388 111 D HA 0.019 4.659 4.640 -0.001 0.000 0.221 111 D C 0.203 176.469 176.300 -0.056 0.000 1.133 111 D CA -0.206 53.754 54.000 -0.066 0.000 0.831 111 D CB -0.736 40.038 40.800 -0.044 0.000 0.962 111 D HN 0.073 nan 8.370 nan 0.000 0.502 112 S N -0.840 114.829 115.700 -0.052 0.000 2.600 112 S HA 0.156 4.626 4.470 -0.001 0.000 0.265 112 S C 1.609 176.200 174.600 -0.015 0.000 1.325 112 S CA -0.619 57.566 58.200 -0.024 0.000 1.002 112 S CB 1.514 64.714 63.200 0.001 0.000 0.921 112 S HN -0.074 nan 8.310 nan 0.000 0.554 113 V N 1.652 121.574 119.914 0.014 0.000 2.252 113 V HA -0.213 3.906 4.120 -0.001 0.000 0.249 113 V C 2.468 178.579 176.094 0.027 0.000 1.056 113 V CA 2.132 64.451 62.300 0.031 0.000 1.022 113 V CB -1.201 30.681 31.823 0.099 0.000 0.641 113 V HN 0.820 nan 8.190 nan 0.000 0.445 114 L N -0.038 121.238 121.223 0.088 0.000 2.079 114 L HA -0.200 4.140 4.340 -0.001 0.000 0.210 114 L C 2.632 179.639 176.870 0.229 0.000 1.081 114 L CA 1.680 56.618 54.840 0.164 0.000 0.752 114 L CB -0.744 41.460 42.059 0.241 0.000 0.896 114 L HN 0.405 nan 8.230 nan 0.000 0.433 115 A N -0.421 122.444 122.820 0.074 0.000 2.066 115 A HA -0.151 4.169 4.320 -0.001 0.000 0.218 115 A C 2.366 179.806 177.584 -0.240 0.000 1.157 115 A CA 1.809 53.624 52.037 -0.369 0.000 0.670 115 A CB -0.598 18.035 19.000 -0.612 0.000 0.804 115 A HN 0.535 nan 8.150 nan 0.000 0.453 116 T N -2.948 111.515 114.554 -0.151 0.000 3.010 116 T HA 0.059 4.409 4.350 -0.001 0.000 0.252 116 T C 1.459 176.041 174.700 -0.197 0.000 1.047 116 T CA 1.101 63.110 62.100 -0.152 0.000 1.140 116 T CB -0.146 68.655 68.868 -0.111 0.000 0.885 116 T HN 0.558 nan 8.240 nan 0.000 0.464 117 E N 0.181 120.234 120.200 -0.245 0.000 2.307 117 E HA 0.084 4.433 4.350 -0.001 0.000 0.195 117 E C 0.065 176.167 176.600 -0.831 0.000 0.975 117 E CA 0.449 56.567 56.400 -0.470 0.000 0.878 117 E CB 0.245 29.676 29.700 -0.447 0.000 0.845 117 E HN 0.697 nan 8.360 nan 0.000 0.488 118 H N 0.258 119.110 119.070 -0.364 0.000 2.535 118 H HA 0.126 4.682 4.556 -0.001 0.000 0.232 118 H C -1.967 173.204 175.328 -0.261 0.000 1.405 118 H CA -1.400 54.279 56.048 -0.615 0.000 1.224 118 H CB 0.691 29.637 29.762 -1.361 0.000 1.763 118 H HN 0.051 nan 8.280 nan 0.000 0.529 119 P HA -0.216 nan 4.420 nan 0.000 0.223 119 P C 1.320 178.772 177.300 0.253 0.000 1.144 119 P CA 1.133 64.273 63.100 0.066 0.000 0.783 119 P CB 0.566 32.249 31.700 -0.029 0.000 0.771 120 E N -0.933 119.282 120.200 0.024 0.000 2.208 120 E HA -0.168 4.182 4.350 -0.001 0.000 0.193 120 E C 1.243 177.739 176.600 -0.174 0.000 0.988 120 E CA 0.841 57.230 56.400 -0.017 0.000 0.828 120 E CB -1.151 28.480 29.700 -0.115 0.000 0.763 120 E HN 0.271 nan 8.360 nan 0.000 0.478 121 W N 0.735 121.877 121.300 -0.264 0.000 2.961 121 W HA 0.228 4.888 4.660 -0.001 0.000 0.240 121 W C 0.158 176.359 176.519 -0.530 0.000 1.305 121 W CA -0.378 56.647 57.345 -0.532 0.000 1.465 121 W CB -1.036 28.145 29.460 -0.465 0.000 1.135 121 W HN -0.104 nan 8.180 nan 0.000 0.688 122 F N -1.227 118.642 119.950 -0.135 0.000 2.470 122 F HA 0.326 4.853 4.527 -0.001 0.000 0.329 122 F C 0.256 175.856 175.800 -0.335 0.000 1.072 122 F CA -1.617 56.238 58.000 -0.241 0.000 0.989 122 F CB 0.533 39.371 39.000 -0.270 0.000 1.193 122 F HN -0.407 nan 8.300 nan 0.000 0.481 123 Y N 0.640 120.962 120.300 0.036 0.000 2.497 123 Y HA 0.214 4.764 4.550 -0.001 0.000 0.334 123 Y C -0.189 175.595 175.900 -0.193 0.000 1.199 123 Y CA 0.261 58.376 58.100 0.024 0.000 1.425 123 Y CB -0.052 38.456 38.460 0.081 0.000 1.291 123 Y HN 0.410 nan 8.280 nan 0.000 0.562 124 H N 0.603 119.869 119.070 0.328 0.000 2.667 124 H HA 0.243 4.799 4.556 -0.001 0.000 0.353 124 H C -0.490 174.944 175.328 0.175 0.000 1.072 124 H CA -1.139 55.031 56.048 0.204 0.000 1.214 124 H CB 1.152 31.002 29.762 0.146 0.000 1.600 124 H HN 0.627 nan 8.280 nan 0.000 0.527 125 D N 1.632 122.175 120.400 0.239 0.000 2.376 125 D HA 0.194 4.834 4.640 -0.001 0.000 0.281 125 D C 1.528 177.911 176.300 0.138 0.000 1.215 125 D CA -0.114 53.984 54.000 0.164 0.000 1.062 125 D CB -0.042 40.829 40.800 0.118 0.000 1.124 125 D HN 0.465 nan 8.370 nan 0.000 0.550 126 A N -0.818 122.060 122.820 0.096 0.000 1.877 126 A HA -0.059 4.260 4.320 -0.001 0.000 0.216 126 A C 2.133 179.753 177.584 0.061 0.000 1.186 126 A CA 2.778 54.858 52.037 0.072 0.000 0.620 126 A CB -1.876 17.156 19.000 0.054 0.000 0.822 126 A HN 0.744 nan 8.150 nan 0.000 0.443 127 D N -1.954 118.482 120.400 0.059 0.000 2.378 127 D HA 0.308 4.948 4.640 -0.001 0.000 0.227 127 D C 1.665 177.993 176.300 0.046 0.000 1.012 127 D CA 1.246 55.273 54.000 0.045 0.000 0.905 127 D CB -0.914 39.909 40.800 0.039 0.000 0.895 127 D HN 1.648 nan 8.370 nan 0.000 0.532 128 G N -0.519 108.326 108.800 0.076 0.000 2.148 128 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.254 128 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.254 128 G C 0.365 175.354 174.900 0.148 0.000 0.981 128 G CA 0.392 45.532 45.100 0.066 0.000 0.670 128 G HN 0.613 nan 8.290 nan 0.000 0.528 129 Q N -0.257 119.633 119.800 0.151 0.000 2.394 129 Q HA 0.509 4.848 4.340 -0.001 0.000 0.248 129 Q C 1.382 177.502 176.000 0.200 0.000 0.992 129 Q CA -0.232 55.660 55.803 0.147 0.000 0.888 129 Q CB 0.882 29.670 28.738 0.084 0.000 1.257 129 Q HN 0.513 nan 8.270 nan 0.000 0.462 130 L N 0.584 121.874 121.223 0.113 0.000 2.473 130 L HA 0.245 4.584 4.340 -0.001 0.000 0.268 130 L C 0.889 177.797 176.870 0.063 0.000 1.215 130 L CA 0.298 55.143 54.840 0.008 0.000 0.823 130 L CB 0.300 42.304 42.059 -0.092 0.000 1.099 130 L HN 0.572 nan 8.230 nan 0.000 0.483 131 T N 0.812 115.425 114.554 0.099 0.000 2.843 131 T HA 0.413 4.763 4.350 -0.001 0.000 0.302 131 T C -1.593 173.179 174.700 0.121 0.000 1.232 131 T CA -0.932 61.229 62.100 0.103 0.000 1.009 131 T CB 1.319 70.246 68.868 0.098 0.000 1.254 131 T HN 0.790 nan 8.240 nan 0.000 0.504 132 N N 1.489 120.236 118.700 0.079 0.000 2.410 132 N HA 0.335 5.075 4.740 -0.001 0.000 0.287 132 N C 0.667 176.155 175.510 -0.037 0.000 1.044 132 N CA -0.554 52.540 53.050 0.073 0.000 0.881 132 N CB 1.772 40.336 38.487 0.128 0.000 1.405 132 N HN 0.726 nan 8.380 nan 0.000 0.490 133 K N 1.373 121.673 120.400 -0.167 0.000 2.152 133 K HA -0.009 4.311 4.320 -0.001 0.000 0.206 133 K C 0.874 177.314 176.600 -0.266 0.000 1.048 133 K CA 1.370 57.432 56.287 -0.374 0.000 0.933 133 K CB -0.515 31.426 32.500 -0.931 0.000 0.721 133 K HN 0.510 nan 8.250 nan 0.000 0.447 134 V N 0.614 120.328 119.914 -0.334 0.000 2.383 134 V HA 0.432 4.551 4.120 -0.001 0.000 0.275 134 V C 1.971 177.880 176.094 -0.308 0.000 1.036 134 V CA -0.403 61.593 62.300 -0.506 0.000 0.889 134 V CB 0.749 31.731 31.823 -1.403 0.000 0.985 134 V HN 0.479 nan 8.190 nan 0.000 0.459 135 G N 2.534 111.219 108.800 -0.192 0.000 2.514 135 G HA2 -0.233 3.727 3.960 -0.001 0.000 0.217 135 G HA3 -0.233 3.727 3.960 -0.001 0.000 0.217 135 G C 1.102 175.977 174.900 -0.041 0.000 1.198 135 G CA 0.963 46.014 45.100 -0.082 0.000 0.780 135 G HN 0.755 nan 8.290 nan 0.000 0.565 136 D N -0.221 120.143 120.400 -0.060 0.000 2.190 136 D HA -0.090 4.550 4.640 -0.001 0.000 0.200 136 D C 0.898 177.361 176.300 0.272 0.000 0.992 136 D CA 0.702 54.753 54.000 0.085 0.000 0.854 136 D CB -0.117 40.756 40.800 0.122 0.000 0.936 136 D HN 0.411 nan 8.370 nan 0.000 0.462 137 W N 1.866 123.160 121.300 -0.010 0.000 2.423 137 W HA 0.089 4.749 4.660 -0.000 0.000 0.447 137 W C 1.723 178.214 176.519 -0.046 0.000 0.711 137 W CA -0.480 56.844 57.345 -0.035 0.000 2.283 137 W CB -1.590 27.830 29.460 -0.067 0.000 0.914 137 W HN -0.056 nan 8.180 nan 0.000 0.641 138 S N -0.236 115.553 115.700 0.148 0.000 2.440 138 S HA -0.246 4.224 4.470 -0.001 0.000 0.238 138 S C 1.276 175.903 174.600 0.045 0.000 1.010 138 S CA 1.684 59.926 58.200 0.070 0.000 0.972 138 S CB -0.222 62.996 63.200 0.030 0.000 0.774 138 S HN 0.363 nan 8.310 nan 0.000 0.501 139 D N 1.602 122.025 120.400 0.038 0.000 2.349 139 D HA 0.092 4.732 4.640 -0.001 0.000 0.224 139 D C 0.830 177.137 176.300 0.011 0.000 1.029 139 D CA 0.442 54.451 54.000 0.015 0.000 0.879 139 D CB -0.260 40.550 40.800 0.017 0.000 0.906 139 D HN 0.569 nan 8.370 nan 0.000 0.528 140 V N -4.022 115.894 119.914 0.005 0.000 3.130 140 V HA 0.721 4.841 4.120 -0.001 0.000 0.310 140 V C -1.401 174.752 176.094 0.099 0.000 1.158 140 V CA -1.104 61.194 62.300 -0.003 0.000 1.029 140 V CB 2.921 34.556 31.823 -0.314 0.000 1.057 140 V HN -0.212 nan 8.190 nan 0.000 0.436 141 K N 1.296 121.826 120.400 0.217 0.000 2.422 141 K HA 0.533 4.852 4.320 -0.001 0.000 0.251 141 K C -1.597 175.288 176.600 0.476 0.000 0.933 141 K CA -0.515 55.946 56.287 0.290 0.000 0.798 141 K CB 2.083 34.698 32.500 0.191 0.000 1.238 141 K HN 0.877 nan 8.250 nan 0.000 0.428 142 D N 2.040 122.700 120.400 0.433 0.000 2.350 142 D HA 0.199 4.838 4.640 -0.001 0.000 0.249 142 D C 0.304 176.783 176.300 0.298 0.000 1.119 142 D CA -0.082 54.182 54.000 0.440 0.000 0.886 142 D CB 0.734 41.797 40.800 0.438 0.000 1.195 142 D HN 0.214 nan 8.370 nan 0.000 0.437 143 L N 1.620 122.860 121.223 0.028 0.000 2.395 143 L HA 0.201 4.541 4.340 -0.001 0.000 0.269 143 L C 0.524 177.151 176.870 -0.404 0.000 1.133 143 L CA -0.458 54.101 54.840 -0.467 0.000 0.812 143 L CB 0.711 42.405 42.059 -0.608 0.000 1.125 143 L HN 0.249 nan 8.230 nan 0.000 0.452 144 D N 0.575 120.559 120.400 -0.695 0.000 2.454 144 D HA 0.155 4.794 4.640 -0.001 0.000 0.225 144 D C 0.184 176.256 176.300 -0.379 0.000 1.081 144 D CA -0.228 53.332 54.000 -0.734 0.000 0.864 144 D CB 0.624 40.921 40.800 -0.838 0.000 1.040 144 D HN 0.271 nan 8.370 nan 0.000 0.517 145 Y N 1.769 121.965 120.300 -0.172 0.000 2.578 145 Y HA 0.123 4.672 4.550 -0.001 0.000 0.297 145 Y C 2.373 178.364 175.900 0.153 0.000 1.176 145 Y CA 0.468 58.544 58.100 -0.039 0.000 1.315 145 Y CB 0.363 38.709 38.460 -0.190 0.000 1.031 145 Y HN 0.576 nan 8.280 nan 0.000 0.524 146 G N -0.701 108.159 108.800 0.101 0.000 2.475 146 G HA2 -0.252 3.708 3.960 -0.001 0.000 0.220 146 G HA3 -0.252 3.708 3.960 -0.001 0.000 0.220 146 G C 0.001 174.783 174.900 -0.197 0.000 1.125 146 G CA 0.573 45.653 45.100 -0.033 0.000 0.755 146 G HN 0.410 nan 8.290 nan 0.000 0.565 147 H N -0.583 118.411 119.070 -0.126 0.000 2.911 147 H HA 0.224 4.779 4.556 -0.000 0.000 0.273 147 H C 1.171 176.280 175.328 -0.365 0.000 1.157 147 H CA -0.396 55.532 56.048 -0.201 0.000 1.402 147 H CB 0.505 30.146 29.762 -0.202 0.000 1.463 147 H HN 0.191 nan 8.280 nan 0.000 0.475 148 H N 3.642 122.452 119.070 -0.432 0.000 2.518 148 H HA -0.154 4.402 4.556 -0.000 0.000 0.289 148 H C 1.851 176.810 175.328 -0.616 0.000 1.051 148 H CA 1.488 57.019 56.048 -0.863 0.000 1.280 148 H CB 0.456 29.715 29.762 -0.839 0.000 1.380 148 H HN 0.905 nan 8.280 nan 0.000 0.566 149 E N 1.386 121.357 120.200 -0.382 0.000 2.152 149 E HA -0.083 4.267 4.350 -0.001 0.000 0.192 149 E C 2.249 178.276 176.600 -0.955 0.000 0.983 149 E CA 0.804 56.974 56.400 -0.382 0.000 0.818 149 E CB -0.687 29.020 29.700 0.011 0.000 0.758 149 E HN 0.380 nan 8.360 nan 0.000 0.467 150 L N -0.221 120.017 121.223 -1.642 0.000 2.021 150 L HA -0.177 4.163 4.340 -0.001 0.000 0.215 150 L C 2.261 178.738 176.870 -0.656 0.000 1.074 150 L CA 2.418 56.237 54.840 -1.700 0.000 0.760 150 L CB -0.956 40.293 42.059 -1.350 0.000 0.889 150 L HN 0.558 nan 8.230 nan 0.000 0.433 151 W N -0.034 120.880 121.300 -0.643 0.000 2.290 151 W HA -0.283 4.377 4.660 -0.000 0.000 0.323 151 W C 2.944 179.402 176.519 -0.103 0.000 1.260 151 W CA 1.774 58.993 57.345 -0.211 0.000 1.266 151 W CB -1.513 27.783 29.460 -0.274 0.000 1.149 151 W HN 0.292 nan 8.180 nan 0.000 0.482 152 Q N -1.256 118.580 119.800 0.060 0.000 2.167 152 Q HA -0.197 4.143 4.340 -0.001 0.000 0.202 152 Q C 2.144 178.195 176.000 0.085 0.000 0.970 152 Q CA 1.672 57.521 55.803 0.077 0.000 0.855 152 Q CB -0.964 27.806 28.738 0.054 0.000 0.911 152 Q HN 0.457 nan 8.270 nan 0.000 0.438 153 Y N 0.153 120.412 120.300 -0.069 0.000 2.133 153 Y HA -0.259 4.291 4.550 -0.001 0.000 0.287 153 Y C 2.022 177.917 175.900 -0.008 0.000 1.134 153 Y CA 1.891 59.986 58.100 -0.009 0.000 1.133 153 Y CB -0.003 38.459 38.460 0.005 0.000 0.987 153 Y HN 0.120 nan 8.280 nan 0.000 0.502 154 Q N 0.450 120.305 119.800 0.092 0.000 2.133 154 Q HA -0.232 4.108 4.340 -0.001 0.000 0.208 154 Q C 2.375 178.465 176.000 0.149 0.000 0.991 154 Q CA 2.349 58.102 55.803 -0.085 0.000 0.867 154 Q CB -0.646 27.905 28.738 -0.311 0.000 0.911 154 Q HN 0.649 nan 8.270 nan 0.000 0.417 155 I N 0.517 121.188 120.570 0.168 0.000 2.406 155 I HA -0.180 3.989 4.170 -0.001 0.000 0.249 155 I C 1.514 177.701 176.117 0.117 0.000 1.122 155 I CA 0.656 62.050 61.300 0.156 0.000 1.431 155 I CB -0.205 37.853 38.000 0.097 0.000 1.087 155 I HN 0.012 nan 8.210 nan 0.000 0.424 156 D N 0.745 121.175 120.400 0.050 0.000 2.144 156 D HA -0.144 4.496 4.640 -0.001 0.000 0.199 156 D C 2.203 178.518 176.300 0.025 0.000 0.984 156 D CA 1.410 55.421 54.000 0.019 0.000 0.834 156 D CB -0.313 40.453 40.800 -0.058 0.000 0.955 156 D HN 0.213 nan 8.370 nan 0.000 0.465 157 T N 0.985 115.530 114.554 -0.016 0.000 2.720 157 T HA -0.143 4.207 4.350 -0.001 0.000 0.268 157 T C 1.842 176.723 174.700 0.301 0.000 1.037 157 T CA 0.605 62.781 62.100 0.125 0.000 1.144 157 T CB -0.173 68.810 68.868 0.192 0.000 0.864 157 T HN 0.025 nan 8.240 nan 0.000 0.444 158 L N 0.563 121.924 121.223 0.230 0.000 2.017 158 L HA 0.061 4.401 4.340 -0.001 0.000 0.208 158 L C 2.358 179.375 176.870 0.245 0.000 1.073 158 L CA 1.381 56.312 54.840 0.150 0.000 0.745 158 L CB -1.099 40.965 42.059 0.009 0.000 0.894 158 L HN 0.271 nan 8.230 nan 0.000 0.432 159 L N -2.323 119.038 121.223 0.231 0.000 2.131 159 L HA -0.265 4.075 4.340 -0.001 0.000 0.210 159 L C 2.519 179.522 176.870 0.221 0.000 1.092 159 L CA 1.034 56.037 54.840 0.273 0.000 0.759 159 L CB -0.654 41.559 42.059 0.256 0.000 0.903 159 L HN 0.271 nan 8.230 nan 0.000 0.435 160 Y N -0.203 120.125 120.300 0.047 0.000 2.114 160 Y HA -0.278 4.271 4.550 -0.001 0.000 0.284 160 Y C 2.115 178.011 175.900 -0.007 0.000 1.143 160 Y CA 1.409 59.466 58.100 -0.073 0.000 1.135 160 Y CB -0.721 37.590 38.460 -0.247 0.000 0.980 160 Y HN 0.059 nan 8.280 nan 0.000 0.499 161 W N -0.179 121.139 121.300 0.029 0.000 2.425 161 W HA -0.081 4.578 4.660 -0.001 0.000 0.277 161 W C 2.608 179.157 176.519 0.049 0.000 1.231 161 W CA 1.092 58.482 57.345 0.076 0.000 1.248 161 W CB -0.492 29.108 29.460 0.234 0.000 1.117 161 W HN -0.088 nan 8.180 nan 0.000 0.568 162 S N 0.231 116.001 115.700 0.117 0.000 2.500 162 S HA -0.204 4.266 4.470 -0.001 0.000 0.239 162 S C 1.558 175.711 174.600 -0.747 0.000 0.989 162 S CA 0.996 58.970 58.200 -0.377 0.000 0.951 162 S CB -0.300 62.534 63.200 -0.610 0.000 0.759 162 S HN 0.416 nan 8.310 nan 0.000 0.523 163 Q N -0.857 118.654 119.800 -0.483 0.000 2.224 163 Q HA -0.047 4.292 4.340 -0.001 0.000 0.203 163 Q C 0.961 176.637 176.000 -0.539 0.000 0.970 163 Q CA 1.259 56.741 55.803 -0.536 0.000 0.865 163 Q CB -0.038 28.198 28.738 -0.837 0.000 0.922 163 Q HN 0.594 nan 8.270 nan 0.000 0.445 164 F N -1.445 118.474 119.950 -0.052 0.000 2.637 164 F HA 0.108 4.635 4.527 -0.000 0.000 0.284 164 F C 0.855 176.678 175.800 0.040 0.000 1.105 164 F CA -0.381 57.639 58.000 0.033 0.000 1.356 164 F CB 0.371 39.505 39.000 0.223 0.000 1.096 164 F HN -0.154 nan 8.300 nan 0.000 0.616 165 V N -2.893 117.127 119.914 0.177 0.000 3.204 165 V HA 0.522 4.642 4.120 -0.001 0.000 0.316 165 V C -0.194 175.802 176.094 -0.163 0.000 1.160 165 V CA -0.657 61.657 62.300 0.023 0.000 1.044 165 V CB 1.969 33.773 31.823 -0.031 0.000 1.136 165 V HN 0.093 nan 8.190 nan 0.000 0.455 166 D N 0.197 120.464 120.400 -0.222 0.000 2.469 166 D HA 0.451 5.091 4.640 -0.001 0.000 0.213 166 D C 0.540 176.609 176.300 -0.385 0.000 1.135 166 D CA 1.062 54.919 54.000 -0.237 0.000 0.834 166 D CB 1.640 42.369 40.800 -0.118 0.000 1.009 166 D HN 1.098 nan 8.370 nan 0.000 0.507 167 G N 0.165 108.562 108.800 -0.671 0.000 2.328 167 G HA2 0.369 4.329 3.960 -0.001 0.000 0.295 167 G HA3 0.369 4.329 3.960 -0.001 0.000 0.295 167 G C -2.301 171.900 174.900 -1.165 0.000 1.413 167 G CA -0.840 43.741 45.100 -0.865 0.000 0.817 167 G HN -0.035 nan 8.290 nan 0.000 0.546 168 Y N -0.275 119.690 120.300 -0.559 0.000 2.442 168 Y HA 0.703 5.253 4.550 -0.001 0.000 0.344 168 Y C 0.393 176.087 175.900 -0.343 0.000 0.976 168 Y CA -0.945 56.886 58.100 -0.447 0.000 1.040 168 Y CB 2.343 40.461 38.460 -0.570 0.000 1.228 168 Y HN 0.520 nan 8.280 nan 0.000 0.451 169 R N 2.436 122.802 120.500 -0.222 0.000 2.255 169 R HA 0.566 4.906 4.340 -0.001 0.000 0.326 169 R C -1.605 174.580 176.300 -0.191 0.000 0.986 169 R CA -0.322 55.553 56.100 -0.375 0.000 0.847 169 R CB 0.427 30.142 30.300 -0.976 0.000 1.111 169 R HN 0.830 nan 8.270 nan 0.000 0.452 170 C N 4.171 123.362 119.300 -0.182 0.000 2.223 170 C HA 0.166 4.626 4.460 -0.001 0.000 0.324 170 C C 0.094 174.977 174.990 -0.178 0.000 1.196 170 C CA -0.870 58.069 59.018 -0.132 0.000 1.628 170 C CB 0.074 27.685 27.740 -0.216 0.000 2.229 170 C HN 0.741 nan 8.230 nan 0.000 0.486 171 D N 1.773 122.147 120.400 -0.043 0.000 2.455 171 D HA 0.187 4.827 4.640 -0.001 0.000 0.241 171 D C 1.012 177.294 176.300 -0.030 0.000 1.138 171 D CA 0.527 54.499 54.000 -0.047 0.000 0.877 171 D CB 0.801 41.645 40.800 0.074 0.000 1.187 171 D HN 0.834 nan 8.370 nan 0.000 0.451 172 V N 1.270 121.144 119.914 -0.068 0.000 5.342 172 V HA -0.323 3.796 4.120 -0.001 0.000 0.236 172 V C 1.289 177.437 176.094 0.089 0.000 0.696 172 V CA 1.020 63.356 62.300 0.060 0.000 0.609 172 V CB -2.719 29.271 31.823 0.278 0.000 0.315 172 V HN 0.675 nan 8.190 nan 0.000 0.632 173 A N 1.416 124.204 122.820 -0.053 0.000 1.978 173 A HA -0.008 4.312 4.320 -0.001 0.000 0.220 173 A C 0.482 178.161 177.584 0.158 0.000 1.170 173 A CA 2.013 54.050 52.037 0.000 0.000 0.636 173 A CB -1.369 17.217 19.000 -0.691 0.000 0.810 173 A HN 0.735 nan 8.150 nan 0.000 0.448 174 P HA -0.058 nan 4.420 nan 0.000 0.228 174 P C 0.821 178.174 177.300 0.088 0.000 1.151 174 P CA 0.582 63.715 63.100 0.056 0.000 0.770 174 P CB 0.000 31.701 31.700 0.001 0.000 0.786 175 L N -2.187 119.106 121.223 0.117 0.000 2.509 175 L HA 0.036 4.375 4.340 -0.001 0.000 0.222 175 L C 0.786 177.696 176.870 0.066 0.000 1.123 175 L CA 0.653 55.544 54.840 0.086 0.000 0.856 175 L CB -0.444 41.699 42.059 0.141 0.000 0.985 175 L HN -0.232 nan 8.230 nan 0.000 0.456 176 V N 0.557 120.515 119.914 0.074 0.000 2.427 176 V HA 0.348 4.467 4.120 -0.001 0.000 0.286 176 V C -2.100 173.889 176.094 -0.176 0.000 1.034 176 V CA -1.910 60.236 62.300 -0.257 0.000 0.893 176 V CB 1.431 32.920 31.823 -0.558 0.000 0.982 176 V HN -0.027 nan 8.190 nan 0.000 0.452 177 P HA -0.011 nan 4.420 nan 0.000 0.264 177 P C 0.663 177.935 177.300 -0.048 0.000 1.183 177 P CA -0.045 63.007 63.100 -0.080 0.000 0.763 177 P CB 0.569 32.255 31.700 -0.024 0.000 0.807 178 L N 4.379 125.669 121.223 0.113 0.000 2.079 178 L HA -0.214 4.126 4.340 -0.001 0.000 0.210 178 L C 1.688 178.586 176.870 0.047 0.000 1.081 178 L CA 2.214 57.160 54.840 0.177 0.000 0.752 178 L CB -1.211 40.937 42.059 0.150 0.000 0.896 178 L HN 0.403 nan 8.230 nan 0.000 0.433 179 D N -1.340 119.077 120.400 0.028 0.000 2.178 179 D HA -0.309 4.331 4.640 -0.001 0.000 0.201 179 D C 2.107 178.228 176.300 -0.298 0.000 0.980 179 D CA 1.579 55.599 54.000 0.034 0.000 0.842 179 D CB -1.069 39.892 40.800 0.269 0.000 0.948 179 D HN 0.447 nan 8.370 nan 0.000 0.472 180 F N 0.397 119.851 119.950 -0.827 0.000 2.075 180 F HA -0.052 4.474 4.527 -0.001 0.000 0.297 180 F C 2.019 177.332 175.800 -0.813 0.000 1.113 180 F CA 1.359 58.477 58.000 -1.470 0.000 1.218 180 F CB -0.669 37.316 39.000 -1.692 0.000 0.984 180 F HN -0.095 nan 8.300 nan 0.000 0.472 181 W N 0.647 121.584 121.300 -0.606 0.000 2.342 181 W HA -0.195 4.464 4.660 -0.001 0.000 0.297 181 W C 2.326 178.419 176.519 -0.710 0.000 1.213 181 W CA 0.969 57.933 57.345 -0.636 0.000 1.251 181 W CB -0.658 28.636 29.460 -0.276 0.000 1.136 181 W HN 0.066 nan 8.180 nan 0.000 0.526 182 L N -0.177 120.879 121.223 -0.278 0.000 2.083 182 L HA -0.210 4.130 4.340 -0.001 0.000 0.209 182 L C 2.488 179.183 176.870 -0.291 0.000 1.083 182 L CA 1.367 56.050 54.840 -0.261 0.000 0.752 182 L CB -0.651 41.337 42.059 -0.119 0.000 0.899 182 L HN -0.075 nan 8.230 nan 0.000 0.433 183 E N 0.300 120.310 120.200 -0.316 0.000 2.076 183 E HA -0.126 4.223 4.350 -0.001 0.000 0.190 183 E C 2.124 178.533 176.600 -0.317 0.000 0.979 183 E CA 1.302 57.574 56.400 -0.213 0.000 0.807 183 E CB -0.110 29.562 29.700 -0.046 0.000 0.761 183 E HN 0.321 nan 8.360 nan 0.000 0.454 184 A N 1.203 123.660 122.820 -0.605 0.000 1.873 184 A HA -0.259 4.060 4.320 -0.001 0.000 0.218 184 A C 2.347 179.734 177.584 -0.329 0.000 1.193 184 A CA 2.228 53.960 52.037 -0.508 0.000 0.629 184 A CB -0.749 17.799 19.000 -0.755 0.000 0.826 184 A HN 0.299 nan 8.150 nan 0.000 0.447 185 R N -0.206 119.914 120.500 -0.634 0.000 2.081 185 R HA -0.158 4.182 4.340 -0.001 0.000 0.235 185 R C 2.285 178.429 176.300 -0.260 0.000 1.131 185 R CA 1.940 57.616 56.100 -0.706 0.000 0.960 185 R CB -0.302 29.320 30.300 -1.130 0.000 0.856 185 R HN 0.551 nan 8.270 nan 0.000 0.436 186 K N 0.258 120.526 120.400 -0.221 0.000 2.020 186 K HA -0.236 4.084 4.320 -0.001 0.000 0.212 186 K C 2.142 178.726 176.600 -0.026 0.000 1.050 186 K CA 2.122 58.348 56.287 -0.101 0.000 0.929 186 K CB -0.036 32.414 32.500 -0.083 0.000 0.714 186 K HN 0.369 nan 8.250 nan 0.000 0.443 187 Q N -0.178 119.614 119.800 -0.013 0.000 2.079 187 Q HA -0.107 4.233 4.340 -0.001 0.000 0.200 187 Q C 2.165 178.233 176.000 0.113 0.000 0.974 187 Q CA 1.375 57.204 55.803 0.043 0.000 0.840 187 Q CB 0.140 28.905 28.738 0.046 0.000 0.898 187 Q HN 0.165 nan 8.270 nan 0.000 0.430 188 V N 1.529 121.553 119.914 0.183 0.000 2.307 188 V HA -0.229 3.890 4.120 -0.001 0.000 0.245 188 V C 1.339 177.636 176.094 0.338 0.000 1.045 188 V CA 1.911 64.417 62.300 0.342 0.000 1.024 188 V CB -0.508 31.639 31.823 0.539 0.000 0.651 188 V HN 0.349 nan 8.190 nan 0.000 0.449 189 N N 0.357 119.220 118.700 0.272 0.000 2.512 189 N HA 0.018 4.758 4.740 -0.001 0.000 0.183 189 N C 1.625 177.196 175.510 0.101 0.000 1.073 189 N CA 1.009 54.186 53.050 0.211 0.000 0.911 189 N CB -0.305 38.286 38.487 0.173 0.000 0.964 189 N HN 0.483 nan 8.380 nan 0.000 0.447 190 A N 0.788 123.648 122.820 0.066 0.000 1.930 190 A HA -0.070 4.250 4.320 -0.001 0.000 0.217 190 A C 2.322 179.882 177.584 -0.039 0.000 1.175 190 A CA 2.081 54.124 52.037 0.011 0.000 0.627 190 A CB -0.604 18.400 19.000 0.007 0.000 0.815 190 A HN 0.369 nan 8.150 nan 0.000 0.443 191 K N -1.727 118.633 120.400 -0.066 0.000 2.202 191 K HA 0.230 4.550 4.320 -0.001 0.000 0.201 191 K C 0.222 176.517 176.600 -0.508 0.000 1.051 191 K CA 0.771 56.878 56.287 -0.300 0.000 0.977 191 K CB -0.302 31.990 32.500 -0.347 0.000 0.792 191 K HN 0.549 nan 8.250 nan 0.000 0.469 192 Y N 0.621 120.954 120.300 0.056 0.000 2.748 192 Y HA 0.255 4.805 4.550 -0.000 0.000 0.359 192 Y C -1.937 173.998 175.900 0.059 0.000 1.030 192 Y CA -2.774 55.353 58.100 0.045 0.000 1.169 192 Y CB 1.883 40.376 38.460 0.056 0.000 1.127 192 Y HN 0.079 nan 8.280 nan 0.000 0.644 193 P HA -0.127 nan 4.420 nan 0.000 0.222 193 P C 1.156 178.515 177.300 0.099 0.000 1.147 193 P CA 1.679 64.836 63.100 0.095 0.000 0.790 193 P CB 0.323 32.046 31.700 0.039 0.000 0.780 194 E N -0.134 120.120 120.200 0.090 0.000 2.502 194 E HA 0.041 4.390 4.350 -0.001 0.000 0.194 194 E C 0.830 177.460 176.600 0.051 0.000 1.062 194 E CA 0.237 56.669 56.400 0.053 0.000 0.867 194 E CB -1.453 28.257 29.700 0.017 0.000 0.888 194 E HN 0.213 nan 8.360 nan 0.000 0.510 195 T N 1.479 116.090 114.554 0.095 0.000 2.905 195 T HA 0.303 4.653 4.350 -0.001 0.000 0.299 195 T C 0.341 175.039 174.700 -0.003 0.000 1.024 195 T CA 0.128 62.235 62.100 0.012 0.000 1.151 195 T CB 0.072 69.009 68.868 0.115 0.000 0.987 195 T HN 0.318 nan 8.240 nan 0.000 0.535 196 L N 3.303 124.401 121.223 -0.209 0.000 2.325 196 L HA 0.557 4.897 4.340 -0.001 0.000 0.279 196 L C -0.687 175.981 176.870 -0.337 0.000 1.054 196 L CA -0.750 54.008 54.840 -0.136 0.000 0.804 196 L CB 1.225 43.212 42.059 -0.120 0.000 1.200 196 L HN 0.704 nan 8.230 nan 0.000 0.436 197 W N 4.559 125.848 121.300 -0.018 0.000 2.647 197 W HA 0.523 5.183 4.660 -0.000 0.000 0.328 197 W C -1.041 175.576 176.519 0.162 0.000 1.018 197 W CA -0.385 56.986 57.345 0.044 0.000 1.245 197 W CB 1.640 31.001 29.460 -0.166 0.000 1.356 197 W HN 0.113 nan 8.180 nan 0.000 0.443 198 L N 3.813 125.185 121.223 0.248 0.000 2.333 198 L HA 0.918 5.258 4.340 -0.001 0.000 0.280 198 L C -0.338 176.403 176.870 -0.215 0.000 1.004 198 L CA -0.652 54.187 54.840 -0.003 0.000 0.820 198 L CB 1.175 43.109 42.059 -0.209 0.000 1.247 198 L HN 0.429 nan 8.230 nan 0.000 0.416 199 A N 3.905 126.358 122.820 -0.612 0.000 2.305 199 A HA 0.418 4.738 4.320 -0.001 0.000 0.322 199 A C -0.119 177.125 177.584 -0.566 0.000 1.187 199 A CA -0.545 50.837 52.037 -1.092 0.000 0.825 199 A CB 0.420 18.357 19.000 -1.772 0.000 1.164 199 A HN 0.767 nan 8.150 nan 0.000 0.498 200 E N 2.804 122.645 120.200 -0.599 0.000 1.814 200 E HA 0.215 4.565 4.350 -0.001 0.000 0.264 200 E C 0.201 176.517 176.600 -0.474 0.000 1.179 200 E CA -0.209 55.709 56.400 -0.803 0.000 0.972 200 E CB 0.098 29.308 29.700 -0.816 0.000 1.077 200 E HN 0.719 nan 8.360 nan 0.000 0.417 201 S N 2.177 117.684 115.700 -0.321 0.000 2.608 201 S HA 0.543 5.012 4.470 -0.001 0.000 0.261 201 S C 0.289 174.913 174.600 0.040 0.000 1.314 201 S CA -0.672 57.445 58.200 -0.139 0.000 0.992 201 S CB 1.659 64.793 63.200 -0.111 0.000 0.935 201 S HN 0.478 nan 8.310 nan 0.000 0.564 202 A N 0.470 123.344 122.820 0.091 0.000 2.282 202 A HA 0.830 5.150 4.320 -0.001 0.000 0.324 202 A C 0.580 178.283 177.584 0.198 0.000 1.119 202 A CA -0.494 51.635 52.037 0.153 0.000 0.880 202 A CB 0.252 19.398 19.000 0.244 0.000 1.294 202 A HN 1.222 nan 8.150 nan 0.000 0.493 203 G N -0.826 108.080 108.800 0.177 0.000 2.562 203 G HA2 0.406 4.366 3.960 -0.001 0.000 0.275 203 G HA3 0.406 4.366 3.960 -0.001 0.000 0.275 203 G C 1.069 176.079 174.900 0.182 0.000 1.196 203 G CA 0.451 45.672 45.100 0.201 0.000 0.908 203 G HN 1.332 nan 8.290 nan 0.000 0.524 204 S N -0.035 115.761 115.700 0.160 0.000 2.402 204 S HA -0.074 4.395 4.470 -0.001 0.000 0.229 204 S C 2.418 177.086 174.600 0.114 0.000 1.021 204 S CA 1.354 59.628 58.200 0.122 0.000 0.974 204 S CB -0.608 62.656 63.200 0.106 0.000 0.800 204 S HN 0.881 nan 8.310 nan 0.000 0.484 205 G N 1.032 109.910 108.800 0.130 0.000 2.446 205 G HA2 -0.191 3.769 3.960 -0.001 0.000 0.217 205 G HA3 -0.191 3.769 3.960 -0.001 0.000 0.217 205 G C 1.197 176.201 174.900 0.172 0.000 1.168 205 G CA 0.983 46.159 45.100 0.127 0.000 0.771 205 G HN 0.505 nan 8.290 nan 0.000 0.551 206 F N 1.289 121.244 119.950 0.010 0.000 2.206 206 F HA 0.185 4.712 4.527 -0.000 0.000 0.298 206 F C 2.487 178.295 175.800 0.013 0.000 1.090 206 F CA 0.184 58.181 58.000 -0.006 0.000 1.323 206 F CB -0.318 38.664 39.000 -0.030 0.000 1.028 206 F HN 0.090 nan 8.300 nan 0.000 0.492 207 I N 0.245 120.805 120.570 -0.017 0.000 2.127 207 I HA -0.309 3.861 4.170 -0.001 0.000 0.241 207 I C 2.404 178.479 176.117 -0.069 0.000 1.075 207 I CA 1.534 62.780 61.300 -0.091 0.000 1.334 207 I CB -0.486 37.517 38.000 0.005 0.000 1.040 207 I HN 0.086 nan 8.210 nan 0.000 0.405 208 E N 0.712 120.908 120.200 -0.006 0.000 2.077 208 E HA -0.249 4.101 4.350 -0.001 0.000 0.193 208 E C 2.353 178.941 176.600 -0.020 0.000 0.989 208 E CA 1.812 58.210 56.400 -0.003 0.000 0.800 208 E CB -0.441 29.273 29.700 0.022 0.000 0.746 208 E HN 0.668 nan 8.360 nan 0.000 0.452 209 E N 1.481 121.677 120.200 -0.006 0.000 2.077 209 E HA -0.133 4.217 4.350 -0.001 0.000 0.193 209 E C 2.248 178.827 176.600 -0.035 0.000 0.989 209 E CA 1.270 57.671 56.400 0.002 0.000 0.800 209 E CB -0.895 28.850 29.700 0.075 0.000 0.746 209 E HN 0.196 nan 8.360 nan 0.000 0.452 210 L N -0.552 120.606 121.223 -0.108 0.000 2.017 210 L HA -0.132 4.208 4.340 -0.001 0.000 0.208 210 L C 3.033 179.881 176.870 -0.036 0.000 1.073 210 L CA 1.723 56.535 54.840 -0.047 0.000 0.745 210 L CB -0.285 41.623 42.059 -0.250 0.000 0.894 210 L HN 0.235 nan 8.230 nan 0.000 0.432 211 R N -0.144 120.317 120.500 -0.064 0.000 2.081 211 R HA -0.141 4.198 4.340 -0.001 0.000 0.235 211 R C 2.534 178.781 176.300 -0.088 0.000 1.131 211 R CA 1.650 57.717 56.100 -0.056 0.000 0.960 211 R CB -0.522 29.757 30.300 -0.034 0.000 0.856 211 R HN 0.482 nan 8.270 nan 0.000 0.436 212 S N 0.554 116.202 115.700 -0.087 0.000 2.447 212 S HA -0.091 4.379 4.470 -0.001 0.000 0.233 212 S C 1.495 175.997 174.600 -0.163 0.000 1.006 212 S CA 0.755 58.898 58.200 -0.094 0.000 0.957 212 S CB 0.124 63.287 63.200 -0.062 0.000 0.773 212 S HN 0.200 nan 8.310 nan 0.000 0.507 213 Q N 0.451 120.087 119.800 -0.274 0.000 2.246 213 Q HA 0.332 4.672 4.340 -0.001 0.000 0.202 213 Q C 1.386 176.994 176.000 -0.653 0.000 0.883 213 Q CA 0.552 56.053 55.803 -0.503 0.000 0.952 213 Q CB 0.144 28.453 28.738 -0.717 0.000 1.078 213 Q HN 0.756 nan 8.270 nan 0.000 0.493 214 G N 0.402 108.980 108.800 -0.371 0.000 2.179 214 G HA2 -0.296 3.664 3.960 -0.001 0.000 0.260 214 G HA3 -0.296 3.664 3.960 -0.001 0.000 0.260 214 G C -0.182 174.638 174.900 -0.132 0.000 0.977 214 G CA 0.039 45.000 45.100 -0.232 0.000 0.641 214 G HN 0.263 nan 8.290 nan 0.000 0.533 215 Y N 1.396 121.654 120.300 -0.070 0.000 2.314 215 Y HA 0.523 5.073 4.550 -0.000 0.000 0.334 215 Y C 1.552 177.420 175.900 -0.054 0.000 1.266 215 Y CA -0.236 57.818 58.100 -0.077 0.000 1.391 215 Y CB 0.176 38.564 38.460 -0.120 0.000 1.306 215 Y HN 0.022 nan 8.280 nan 0.000 0.558 216 T N 1.728 116.375 114.554 0.155 0.000 2.916 216 T HA 0.451 4.800 4.350 -0.001 0.000 0.303 216 T C 0.434 175.153 174.700 0.032 0.000 1.025 216 T CA 0.311 62.463 62.100 0.087 0.000 1.142 216 T CB 0.064 68.988 68.868 0.093 0.000 0.947 216 T HN 0.875 nan 8.240 nan 0.000 0.544 217 G N 3.537 112.343 108.800 0.011 0.000 2.919 217 G HA2 0.458 4.418 3.960 -0.001 0.000 0.303 217 G HA3 0.458 4.418 3.960 -0.001 0.000 0.303 217 G C -0.513 174.386 174.900 -0.000 0.000 1.611 217 G CA -0.679 44.397 45.100 -0.041 0.000 0.876 217 G HN 0.673 nan 8.290 nan 0.000 0.481 218 L N 1.981 123.219 121.223 0.026 0.000 2.397 218 L HA 0.403 4.743 4.340 -0.001 0.000 0.271 218 L C 1.443 178.337 176.870 0.039 0.000 1.148 218 L CA -0.578 54.291 54.840 0.048 0.000 0.825 218 L CB 1.271 43.376 42.059 0.077 0.000 1.117 218 L HN 0.594 nan 8.230 nan 0.000 0.456 219 S N 0.406 116.142 115.700 0.060 0.000 2.608 219 S HA 0.064 4.534 4.470 -0.001 0.000 0.261 219 S C 0.520 175.174 174.600 0.089 0.000 1.314 219 S CA -0.586 57.666 58.200 0.086 0.000 0.992 219 S CB 1.087 64.349 63.200 0.103 0.000 0.935 219 S HN 0.606 nan 8.310 nan 0.000 0.564 220 D N 0.984 121.476 120.400 0.153 0.000 2.149 220 D HA 0.012 4.652 4.640 -0.001 0.000 0.201 220 D C 2.083 178.476 176.300 0.155 0.000 0.972 220 D CA 1.336 55.385 54.000 0.083 0.000 0.835 220 D CB -0.555 40.379 40.800 0.224 0.000 0.966 220 D HN 0.516 nan 8.370 nan 0.000 0.476 221 S N 0.369 116.317 115.700 0.413 0.000 2.383 221 S HA -0.117 4.353 4.470 -0.001 0.000 0.227 221 S C 1.762 176.522 174.600 0.266 0.000 1.026 221 S CA 0.723 59.202 58.200 0.465 0.000 0.981 221 S CB -0.067 63.347 63.200 0.356 0.000 0.818 221 S HN 0.329 nan 8.310 nan 0.000 0.472 222 E N 1.062 121.362 120.200 0.167 0.000 2.038 222 E HA -0.146 4.203 4.350 -0.001 0.000 0.195 222 E C 2.030 178.697 176.600 0.112 0.000 1.000 222 E CA 1.107 57.582 56.400 0.125 0.000 0.803 222 E CB -0.362 29.400 29.700 0.103 0.000 0.750 222 E HN 0.408 nan 8.360 nan 0.000 0.448 223 L N 0.018 121.265 121.223 0.040 0.000 2.043 223 L HA -0.244 4.096 4.340 -0.001 0.000 0.212 223 L C 2.384 179.291 176.870 0.062 0.000 1.075 223 L CA 1.237 56.067 54.840 -0.016 0.000 0.752 223 L CB -0.569 41.296 42.059 -0.323 0.000 0.891 223 L HN 0.202 nan 8.230 nan 0.000 0.432 224 Y N 0.418 120.764 120.300 0.076 0.000 2.384 224 Y HA -0.255 4.294 4.550 -0.000 0.000 0.289 224 Y C 2.677 178.607 175.900 0.050 0.000 1.152 224 Y CA 0.997 59.137 58.100 0.067 0.000 1.258 224 Y CB -0.605 37.884 38.460 0.047 0.000 0.979 224 Y HN 0.308 nan 8.280 nan 0.000 0.549 225 Q N -1.204 118.703 119.800 0.178 0.000 2.226 225 Q HA -0.122 4.218 4.340 -0.001 0.000 0.204 225 Q C 2.071 178.056 176.000 -0.024 0.000 0.975 225 Q CA 1.337 57.187 55.803 0.078 0.000 0.866 225 Q CB -0.133 28.643 28.738 0.064 0.000 0.915 225 Q HN 0.502 nan 8.270 nan 0.000 0.440 226 A N -0.985 121.795 122.820 -0.067 0.000 2.287 226 A HA 0.288 4.607 4.320 -0.001 0.000 0.214 226 A C 0.063 177.252 177.584 -0.659 0.000 1.228 226 A CA -0.272 51.529 52.037 -0.393 0.000 0.939 226 A CB 0.667 19.396 19.000 -0.450 0.000 0.992 226 A HN 0.142 nan 8.150 nan 0.000 0.502 227 F N -0.077 119.767 119.950 -0.176 0.000 2.546 227 F HA 0.370 4.896 4.527 -0.001 0.000 0.320 227 F C 0.636 176.463 175.800 0.045 0.000 1.076 227 F CA -0.864 57.074 58.000 -0.103 0.000 0.928 227 F CB 1.587 40.448 39.000 -0.231 0.000 1.189 227 F HN 0.016 nan 8.300 nan 0.000 0.465 228 D N 1.454 122.020 120.400 0.277 0.000 2.162 228 D HA 0.022 4.662 4.640 -0.001 0.000 0.203 228 D C 0.291 176.748 176.300 0.263 0.000 0.967 228 D CA 1.547 55.683 54.000 0.227 0.000 0.840 228 D CB 0.302 41.199 40.800 0.162 0.000 0.972 228 D HN 0.347 nan 8.370 nan 0.000 0.482 229 M N -0.364 119.343 119.600 0.177 0.000 2.572 229 M HA 0.299 4.779 4.480 -0.001 0.000 0.299 229 M C -0.292 175.910 176.300 -0.162 0.000 1.205 229 M CA -0.567 54.777 55.300 0.074 0.000 0.876 229 M CB 2.876 35.459 32.600 -0.029 0.000 1.728 229 M HN -0.227 nan 8.290 nan 0.000 0.458 230 T N -2.349 112.072 114.554 -0.222 0.000 2.887 230 T HA 0.655 5.005 4.350 -0.001 0.000 0.292 230 T C -1.126 173.540 174.700 -0.058 0.000 1.087 230 T CA -0.729 61.200 62.100 -0.286 0.000 1.009 230 T CB 1.090 69.624 68.868 -0.556 0.000 1.203 230 T HN 0.401 nan 8.240 nan 0.000 0.518 231 Y N 0.470 120.639 120.300 -0.218 0.000 2.301 231 Y HA 0.313 4.863 4.550 -0.001 0.000 0.328 231 Y C 1.211 177.110 175.900 -0.001 0.000 1.242 231 Y CA -0.449 57.570 58.100 -0.135 0.000 1.323 231 Y CB 0.676 38.994 38.460 -0.237 0.000 1.266 231 Y HN 0.717 nan 8.280 nan 0.000 0.527 232 D N 1.594 122.113 120.400 0.197 0.000 2.644 232 D HA -0.065 4.575 4.640 -0.001 0.000 0.252 232 D C 0.622 177.048 176.300 0.211 0.000 1.254 232 D CA 0.599 54.665 54.000 0.111 0.000 0.884 232 D CB -0.530 40.181 40.800 -0.150 0.000 1.034 232 D HN 0.464 nan 8.370 nan 0.000 0.473 233 Y N 0.371 120.897 120.300 0.376 0.000 2.571 233 Y HA -0.083 4.466 4.550 -0.001 0.000 0.294 233 Y C 1.789 177.863 175.900 0.290 0.000 1.141 233 Y CA 0.479 58.790 58.100 0.352 0.000 1.308 233 Y CB -0.056 38.556 38.460 0.254 0.000 1.002 233 Y HN 0.179 nan 8.280 nan 0.000 0.551 234 D N -0.982 119.655 120.400 0.395 0.000 2.312 234 D HA -0.091 4.549 4.640 -0.001 0.000 0.211 234 D C 1.418 177.903 176.300 0.308 0.000 0.964 234 D CA 1.422 55.617 54.000 0.324 0.000 0.877 234 D CB -0.592 40.397 40.800 0.314 0.000 0.924 234 D HN 0.339 nan 8.370 nan 0.000 0.515 235 V N -4.618 115.503 119.914 0.344 0.000 3.356 235 V HA 0.268 4.387 4.120 -0.001 0.000 0.274 235 V C 1.706 178.043 176.094 0.406 0.000 1.631 235 V CA -0.501 62.012 62.300 0.355 0.000 1.025 235 V CB -0.781 31.252 31.823 0.349 0.000 0.840 235 V HN -0.049 nan 8.190 nan 0.000 0.419 236 F N 3.962 124.033 119.950 0.202 0.000 2.120 236 F HA 0.081 4.608 4.527 -0.001 0.000 0.300 236 F C 2.180 178.131 175.800 0.251 0.000 1.095 236 F CA 2.367 60.451 58.000 0.140 0.000 1.249 236 F CB -0.794 38.251 39.000 0.075 0.000 0.995 236 F HN 0.250 nan 8.300 nan 0.000 0.480 237 G N -0.183 108.751 108.800 0.224 0.000 2.442 237 G HA2 -0.280 3.680 3.960 -0.001 0.000 0.219 237 G HA3 -0.280 3.680 3.960 -0.001 0.000 0.219 237 G C 1.419 176.335 174.900 0.027 0.000 1.141 237 G CA 1.139 46.284 45.100 0.074 0.000 0.763 237 G HN 0.416 nan 8.290 nan 0.000 0.554 238 D N -0.045 120.431 120.400 0.126 0.000 2.149 238 D HA -0.075 4.565 4.640 -0.001 0.000 0.201 238 D C 2.016 178.256 176.300 -0.100 0.000 0.972 238 D CA 0.467 54.539 54.000 0.121 0.000 0.835 238 D CB -0.235 40.745 40.800 0.299 0.000 0.966 238 D HN 0.348 nan 8.370 nan 0.000 0.476 239 F N 2.727 122.503 119.950 -0.290 0.000 2.069 239 F HA -0.190 4.336 4.527 -0.001 0.000 0.298 239 F C 2.149 177.774 175.800 -0.291 0.000 1.113 239 F CA 1.516 59.172 58.000 -0.574 0.000 1.214 239 F CB -0.070 38.804 39.000 -0.210 0.000 0.978 239 F HN -0.261 nan 8.300 nan 0.000 0.474 240 K N 0.019 120.180 120.400 -0.399 0.000 2.032 240 K HA -0.211 4.108 4.320 -0.001 0.000 0.209 240 K C 1.794 178.233 176.600 -0.268 0.000 1.048 240 K CA 1.820 57.879 56.287 -0.380 0.000 0.927 240 K CB -0.518 31.800 32.500 -0.303 0.000 0.712 240 K HN 0.312 nan 8.250 nan 0.000 0.441 241 D N 0.021 120.310 120.400 -0.184 0.000 2.123 241 D HA -0.186 4.454 4.640 -0.001 0.000 0.196 241 D C 1.762 177.981 176.300 -0.136 0.000 0.992 241 D CA 1.063 54.993 54.000 -0.116 0.000 0.833 241 D CB -0.348 40.427 40.800 -0.042 0.000 0.954 241 D HN 0.217 nan 8.370 nan 0.000 0.455 242 Y N 0.451 120.568 120.300 -0.305 0.000 2.114 242 Y HA -0.210 4.340 4.550 -0.000 0.000 0.284 242 Y C 2.313 178.026 175.900 -0.310 0.000 1.143 242 Y CA 1.571 59.492 58.100 -0.299 0.000 1.135 242 Y CB -0.797 37.414 38.460 -0.416 0.000 0.980 242 Y HN 0.133 nan 8.280 nan 0.000 0.499 243 W N 1.605 122.334 121.300 -0.952 0.000 2.342 243 W HA -0.232 4.428 4.660 -0.001 0.000 0.297 243 W C 1.134 177.305 176.519 -0.579 0.000 1.213 243 W CA 2.185 58.958 57.345 -0.954 0.000 1.251 243 W CB -0.080 28.790 29.460 -0.984 0.000 1.136 243 W HN 0.328 nan 8.180 nan 0.000 0.526 244 Q N -0.594 118.964 119.800 -0.404 0.000 2.320 244 Q HA 0.146 4.486 4.340 -0.001 0.000 0.201 244 Q C 1.339 177.158 176.000 -0.302 0.000 0.910 244 Q CA 0.622 56.229 55.803 -0.328 0.000 0.946 244 Q CB 0.074 28.724 28.738 -0.148 0.000 1.062 244 Q HN 0.403 nan 8.270 nan 0.000 0.503 245 G N 1.765 110.356 108.800 -0.349 0.000 2.143 245 G HA2 -0.310 3.649 3.960 -0.001 0.000 0.249 245 G HA3 -0.310 3.649 3.960 -0.001 0.000 0.249 245 G C 0.754 175.570 174.900 -0.139 0.000 0.981 245 G CA 0.124 45.072 45.100 -0.254 0.000 0.665 245 G HN 0.334 nan 8.290 nan 0.000 0.528 246 R N -0.336 120.096 120.500 -0.112 0.000 2.334 246 R HA 0.393 4.733 4.340 -0.001 0.000 0.216 246 R C 0.744 177.033 176.300 -0.018 0.000 0.905 246 R CA 0.803 56.869 56.100 -0.057 0.000 1.064 246 R CB 0.603 30.873 30.300 -0.051 0.000 1.046 246 R HN 0.297 nan 8.270 nan 0.000 0.508 247 S N -0.064 115.637 115.700 0.002 0.000 2.588 247 S HA 0.327 4.797 4.470 -0.001 0.000 0.275 247 S C -0.377 174.300 174.600 0.129 0.000 1.130 247 S CA -0.658 57.580 58.200 0.064 0.000 0.855 247 S CB 1.762 65.013 63.200 0.086 0.000 1.116 247 S HN 0.210 nan 8.310 nan 0.000 0.472 248 T N -0.181 114.450 114.554 0.129 0.000 2.881 248 T HA 0.455 4.805 4.350 -0.001 0.000 0.278 248 T C 1.278 176.058 174.700 0.134 0.000 0.982 248 T CA -0.269 61.923 62.100 0.154 0.000 0.989 248 T CB 1.015 69.929 68.868 0.076 0.000 1.058 248 T HN 0.525 nan 8.240 nan 0.000 0.529 249 V N 0.938 120.888 119.914 0.060 0.000 2.407 249 V HA -0.101 4.018 4.120 -0.001 0.000 0.248 249 V C 2.387 178.418 176.094 -0.106 0.000 1.055 249 V CA 2.178 64.332 62.300 -0.243 0.000 1.049 249 V CB -0.984 30.726 31.823 -0.188 0.000 0.662 249 V HN 0.960 nan 8.190 nan 0.000 0.455 250 E N 0.078 120.262 120.200 -0.026 0.000 2.077 250 E HA -0.218 4.131 4.350 -0.001 0.000 0.193 250 E C 2.332 178.934 176.600 0.004 0.000 0.989 250 E CA 1.675 58.066 56.400 -0.015 0.000 0.800 250 E CB -0.399 29.302 29.700 0.001 0.000 0.746 250 E HN 0.591 nan 8.360 nan 0.000 0.452 251 R N -0.539 119.983 120.500 0.037 0.000 2.081 251 R HA -0.199 4.141 4.340 -0.001 0.000 0.235 251 R C 2.258 178.627 176.300 0.114 0.000 1.131 251 R CA 1.286 57.426 56.100 0.067 0.000 0.960 251 R CB -0.397 29.951 30.300 0.080 0.000 0.856 251 R HN 0.250 nan 8.270 nan 0.000 0.436 252 Y N 0.926 121.205 120.300 -0.035 0.000 2.114 252 Y HA -0.189 4.361 4.550 -0.000 0.000 0.284 252 Y C 2.028 177.939 175.900 0.018 0.000 1.143 252 Y CA 1.585 59.676 58.100 -0.014 0.000 1.135 252 Y CB -0.639 37.745 38.460 -0.127 0.000 0.980 252 Y HN -0.127 nan 8.280 nan 0.000 0.499 253 V N 0.767 120.577 119.914 -0.173 0.000 2.407 253 V HA -0.300 3.820 4.120 -0.001 0.000 0.248 253 V C 2.116 178.146 176.094 -0.107 0.000 1.055 253 V CA 2.266 64.445 62.300 -0.202 0.000 1.049 253 V CB -0.866 30.874 31.823 -0.137 0.000 0.662 253 V HN 0.476 nan 8.190 nan 0.000 0.455 254 D N -0.195 120.175 120.400 -0.051 0.000 2.149 254 D HA -0.189 4.451 4.640 -0.001 0.000 0.198 254 D C 2.022 178.313 176.300 -0.015 0.000 0.990 254 D CA 1.327 55.311 54.000 -0.027 0.000 0.839 254 D CB -0.100 40.696 40.800 -0.007 0.000 0.948 254 D HN 0.417 nan 8.370 nan 0.000 0.460 255 L N -0.221 121.009 121.223 0.010 0.000 2.093 255 L HA -0.090 4.250 4.340 -0.001 0.000 0.208 255 L C 2.389 179.271 176.870 0.021 0.000 1.085 255 L CA 0.540 55.404 54.840 0.041 0.000 0.755 255 L CB -0.315 41.817 42.059 0.122 0.000 0.904 255 L HN 0.199 nan 8.230 nan 0.000 0.435 256 L N -0.986 120.218 121.223 -0.033 0.000 2.156 256 L HA -0.171 4.169 4.340 -0.001 0.000 0.208 256 L C 2.594 179.466 176.870 0.003 0.000 1.095 256 L CA 0.946 55.777 54.840 -0.015 0.000 0.770 256 L CB -0.473 41.534 42.059 -0.087 0.000 0.914 256 L HN 0.296 nan 8.230 nan 0.000 0.439 257 Q N -0.020 119.760 119.800 -0.033 0.000 2.016 257 Q HA -0.184 4.156 4.340 -0.001 0.000 0.200 257 Q C 2.394 178.374 176.000 -0.033 0.000 0.978 257 Q CA 1.452 57.233 55.803 -0.036 0.000 0.833 257 Q CB -0.095 28.609 28.738 -0.056 0.000 0.895 257 Q HN 0.396 nan 8.270 nan 0.000 0.427 258 R N 0.558 121.035 120.500 -0.037 0.000 2.103 258 R HA -0.217 4.122 4.340 -0.001 0.000 0.242 258 R C 2.369 178.607 176.300 -0.102 0.000 1.142 258 R CA 1.685 57.749 56.100 -0.060 0.000 0.960 258 R CB -0.282 29.992 30.300 -0.043 0.000 0.858 258 R HN 0.343 nan 8.270 nan 0.000 0.439 259 Q N 0.720 120.483 119.800 -0.061 0.000 2.135 259 Q HA -0.234 4.106 4.340 -0.001 0.000 0.204 259 Q C 1.218 177.125 176.000 -0.155 0.000 0.981 259 Q CA 2.023 57.776 55.803 -0.084 0.000 0.856 259 Q CB -0.061 28.732 28.738 0.093 0.000 0.902 259 Q HN 0.228 nan 8.270 nan 0.000 0.425 260 D N -0.862 119.518 120.400 -0.032 0.000 2.269 260 D HA -0.042 4.598 4.640 -0.001 0.000 0.208 260 D C 0.873 177.120 176.300 -0.087 0.000 0.963 260 D CA 1.086 55.109 54.000 0.039 0.000 0.864 260 D CB 0.123 41.043 40.800 0.201 0.000 0.936 260 D HN 0.354 nan 8.370 nan 0.000 0.505 261 A N -1.237 121.496 122.820 -0.145 0.000 2.430 261 A HA 0.201 4.521 4.320 -0.001 0.000 0.243 261 A C 1.790 179.220 177.584 -0.257 0.000 1.254 261 A CA 0.016 51.965 52.037 -0.148 0.000 0.914 261 A CB 0.075 19.019 19.000 -0.092 0.000 0.998 261 A HN 0.110 nan 8.150 nan 0.000 0.515 262 T N -0.137 114.134 114.554 -0.472 0.000 3.014 262 T HA 0.247 4.596 4.350 -0.001 0.000 0.263 262 T C 0.033 174.270 174.700 -0.772 0.000 1.078 262 T CA 0.853 62.530 62.100 -0.705 0.000 1.135 262 T CB -0.226 68.019 68.868 -1.038 0.000 0.895 262 T HN 0.316 nan 8.240 nan 0.000 0.480 263 F N 0.612 120.366 119.950 -0.327 0.000 2.572 263 F HA 0.548 5.074 4.527 -0.000 0.000 0.342 263 F C -2.291 173.351 175.800 -0.263 0.000 1.064 263 F CA -3.029 54.756 58.000 -0.358 0.000 1.008 263 F CB -0.223 38.337 39.000 -0.734 0.000 1.303 263 F HN -0.267 nan 8.300 nan 0.000 0.492 264 P HA 0.177 nan 4.420 nan 0.000 0.272 264 P C 0.734 178.086 177.300 0.086 0.000 1.230 264 P CA 0.010 63.121 63.100 0.019 0.000 0.788 264 P CB 0.590 32.288 31.700 -0.002 0.000 0.949 265 G N 1.872 110.715 108.800 0.071 0.000 2.462 265 G HA2 -0.249 3.711 3.960 -0.001 0.000 0.220 265 G HA3 -0.249 3.711 3.960 -0.001 0.000 0.220 265 G C 0.963 175.917 174.900 0.089 0.000 1.121 265 G CA 0.583 45.743 45.100 0.100 0.000 0.758 265 G HN 0.681 nan 8.290 nan 0.000 0.559 266 N N -0.115 118.606 118.700 0.034 0.000 2.383 266 N HA 0.028 4.767 4.740 -0.001 0.000 0.192 266 N C 0.568 176.017 175.510 -0.101 0.000 1.141 266 N CA -0.722 52.307 53.050 -0.035 0.000 0.851 266 N CB -0.730 37.737 38.487 -0.032 0.000 0.976 266 N HN 0.560 nan 8.380 nan 0.000 0.465 267 Y N -0.409 119.747 120.300 -0.240 0.000 2.550 267 Y HA 0.406 4.955 4.550 -0.001 0.000 0.343 267 Y C -0.446 175.307 175.900 -0.244 0.000 1.245 267 Y CA -1.139 56.690 58.100 -0.451 0.000 1.462 267 Y CB 0.661 38.710 38.460 -0.685 0.000 1.340 267 Y HN -0.186 nan 8.280 nan 0.000 0.604 268 V N 5.123 124.886 119.914 -0.252 0.000 2.409 268 V HA 0.266 4.385 4.120 -0.001 0.000 0.290 268 V C -0.426 175.662 176.094 -0.010 0.000 1.017 268 V CA -1.275 60.873 62.300 -0.252 0.000 0.841 268 V CB 1.172 32.910 31.823 -0.141 0.000 1.003 268 V HN 0.707 nan 8.190 nan 0.000 0.426 269 K N 4.399 124.754 120.400 -0.075 0.000 2.205 269 K HA 0.483 4.803 4.320 -0.001 0.000 0.279 269 K C -0.311 176.222 176.600 -0.113 0.000 1.027 269 K CA -0.439 55.855 56.287 0.012 0.000 0.932 269 K CB 1.898 34.467 32.500 0.115 0.000 1.032 269 K HN 0.640 nan 8.250 nan 0.000 0.466 270 M N 4.503 124.022 119.600 -0.136 0.000 2.120 270 M HA 0.112 4.591 4.480 -0.001 0.000 0.354 270 M C -0.318 175.906 176.300 -0.127 0.000 1.287 270 M CA -0.105 55.071 55.300 -0.206 0.000 1.103 270 M CB 0.351 32.730 32.600 -0.368 0.000 1.623 270 M HN 0.179 nan 8.290 nan 0.000 0.471 271 R N 5.885 126.280 120.500 -0.174 0.000 2.407 271 R HA 0.636 4.975 4.340 -0.001 0.000 0.303 271 R C -1.190 175.013 176.300 -0.162 0.000 0.981 271 R CA -0.258 55.700 56.100 -0.238 0.000 0.905 271 R CB 0.929 31.043 30.300 -0.311 0.000 1.099 271 R HN 0.719 nan 8.270 nan 0.000 0.459 272 F N -1.341 118.433 119.950 -0.294 0.000 2.654 272 F HA 0.410 4.936 4.527 -0.001 0.000 0.308 272 F C -0.158 175.540 175.800 -0.171 0.000 1.108 272 F CA -1.117 56.718 58.000 -0.275 0.000 0.957 272 F CB 1.048 39.809 39.000 -0.398 0.000 1.309 272 F HN 0.255 nan 8.300 nan 0.000 0.446 273 L N 0.446 121.708 121.223 0.065 0.000 2.556 273 L HA 0.372 4.712 4.340 -0.001 0.000 0.226 273 L C -0.174 176.891 176.870 0.326 0.000 1.089 273 L CA 0.315 55.231 54.840 0.126 0.000 0.864 273 L CB 0.143 42.228 42.059 0.044 0.000 1.067 273 L HN 0.861 nan 8.230 nan 0.000 0.477 274 E N -0.437 119.936 120.200 0.289 0.000 2.429 274 E HA 0.502 4.852 4.350 -0.001 0.000 0.280 274 E C -1.462 175.134 176.600 -0.006 0.000 1.068 274 E CA -1.004 55.522 56.400 0.210 0.000 0.837 274 E CB 1.401 31.219 29.700 0.197 0.000 1.357 274 E HN 0.059 nan 8.360 nan 0.000 0.455 275 N N -1.442 117.126 118.700 -0.221 0.000 3.378 275 N HA 0.095 4.835 4.740 -0.001 0.000 0.294 275 N C 0.539 175.512 175.510 -0.895 0.000 1.544 275 N CA -0.234 52.448 53.050 -0.613 0.000 0.872 275 N CB -0.303 37.814 38.487 -0.618 0.000 1.670 275 N HN 0.724 nan 8.380 nan 0.000 0.551 276 H N -1.580 116.766 119.070 -1.207 0.000 2.422 276 H HA -0.006 4.550 4.556 -0.001 0.000 0.298 276 H C -0.453 174.673 175.328 -0.336 0.000 1.098 276 H CA 1.568 57.110 56.048 -0.843 0.000 1.315 276 H CB -0.138 29.251 29.762 -0.622 0.000 1.382 276 H HN 0.527 nan 8.280 nan 0.000 0.523 277 D N 0.517 120.491 120.400 -0.711 0.000 2.339 277 D HA 0.100 4.740 4.640 -0.001 0.000 0.217 277 D C -0.012 176.189 176.300 -0.165 0.000 1.050 277 D CA 0.122 53.862 54.000 -0.433 0.000 0.856 277 D CB 0.286 40.773 40.800 -0.521 0.000 0.922 277 D HN 0.400 nan 8.370 nan 0.000 0.518 278 N N -0.218 118.411 118.700 -0.120 0.000 2.380 278 N HA 0.446 5.185 4.740 -0.001 0.000 0.290 278 N C -0.579 174.985 175.510 0.090 0.000 1.236 278 N CA -0.579 52.507 53.050 0.061 0.000 0.780 278 N CB 2.202 40.801 38.487 0.186 0.000 1.438 278 N HN -0.162 nan 8.380 nan 0.000 0.491 279 A N 1.080 123.989 122.820 0.147 0.000 2.507 279 A HA 0.114 4.434 4.320 -0.001 0.000 0.235 279 A C 0.600 178.278 177.584 0.157 0.000 1.070 279 A CA 0.047 52.164 52.037 0.133 0.000 0.768 279 A CB 0.155 19.241 19.000 0.143 0.000 1.011 279 A HN 0.455 nan 8.150 nan 0.000 0.502 280 R N 1.576 122.158 120.500 0.137 0.000 2.734 280 R HA 0.014 4.354 4.340 -0.001 0.000 0.266 280 R C 1.490 177.863 176.300 0.121 0.000 1.044 280 R CA 0.111 56.299 56.100 0.147 0.000 1.128 280 R CB -0.037 30.344 30.300 0.135 0.000 1.010 280 R HN 1.004 nan 8.270 nan 0.000 0.461 281 M N 1.840 121.510 119.600 0.116 0.000 2.089 281 M HA -0.187 4.293 4.480 -0.001 0.000 0.257 281 M C 0.744 177.039 176.300 -0.008 0.000 1.071 281 M CA 1.922 57.257 55.300 0.058 0.000 1.096 281 M CB 0.114 32.751 32.600 0.061 0.000 1.330 281 M HN 0.305 nan 8.290 nan 0.000 0.403 282 M N 0.329 119.936 119.600 0.013 0.000 2.654 282 M HA 0.047 4.527 4.480 -0.001 0.000 0.217 282 M C 1.703 177.956 176.300 -0.079 0.000 1.183 282 M CA 0.625 55.899 55.300 -0.042 0.000 0.991 282 M CB -1.288 31.331 32.600 0.031 0.000 1.749 282 M HN 0.506 nan 8.290 nan 0.000 0.475 283 S N -1.488 114.189 115.700 -0.040 0.000 2.514 283 S HA 0.162 4.632 4.470 -0.001 0.000 0.223 283 S C 1.665 176.240 174.600 -0.041 0.000 1.046 283 S CA -0.172 58.038 58.200 0.016 0.000 0.914 283 S CB 0.006 63.270 63.200 0.108 0.000 0.807 283 S HN 0.443 nan 8.310 nan 0.000 0.497 284 L N 1.386 122.587 121.223 -0.037 0.000 2.109 284 L HA 0.255 4.595 4.340 -0.001 0.000 0.207 284 L C 1.263 178.199 176.870 0.111 0.000 1.086 284 L CA 0.899 55.778 54.840 0.064 0.000 0.760 284 L CB -0.288 41.755 42.059 -0.027 0.000 0.910 284 L HN 0.562 nan 8.230 nan 0.000 0.437 285 M N -3.671 115.806 119.600 -0.205 0.000 2.704 285 M HA 0.384 4.864 4.480 -0.001 0.000 0.284 285 M C -0.520 175.458 176.300 -0.538 0.000 1.275 285 M CA -0.652 54.572 55.300 -0.128 0.000 0.811 285 M CB 2.265 34.951 32.600 0.142 0.000 1.741 285 M HN -0.138 nan 8.290 nan 0.000 0.458 286 H N -0.456 118.709 119.070 0.159 0.000 3.297 286 H HA 0.348 4.904 4.556 -0.001 0.000 0.254 286 H C -0.667 174.715 175.328 0.089 0.000 1.192 286 H CA 0.135 56.243 56.048 0.100 0.000 1.058 286 H CB 0.735 30.545 29.762 0.081 0.000 1.777 286 H HN 0.840 nan 8.280 nan 0.000 0.696 287 S N -0.688 115.112 115.700 0.165 0.000 2.588 287 S HA 0.320 4.789 4.470 -0.001 0.000 0.275 287 S C 0.728 175.395 174.600 0.112 0.000 1.130 287 S CA -0.922 57.359 58.200 0.135 0.000 0.855 287 S CB 3.583 66.862 63.200 0.133 0.000 1.116 287 S HN 0.101 nan 8.310 nan 0.000 0.472 288 K N 0.733 121.193 120.400 0.100 0.000 2.097 288 K HA 0.022 4.342 4.320 -0.001 0.000 0.205 288 K C 2.162 178.815 176.600 0.089 0.000 1.050 288 K CA 1.355 57.695 56.287 0.089 0.000 0.938 288 K CB -0.759 31.790 32.500 0.081 0.000 0.718 288 K HN 0.746 nan 8.250 nan 0.000 0.442 289 A N 1.441 124.317 122.820 0.094 0.000 1.892 289 A HA -0.261 4.059 4.320 -0.001 0.000 0.218 289 A C 1.876 179.533 177.584 0.122 0.000 1.188 289 A CA 2.018 54.114 52.037 0.099 0.000 0.631 289 A CB -0.603 18.455 19.000 0.096 0.000 0.822 289 A HN 0.483 nan 8.150 nan 0.000 0.447 290 E N -0.503 119.784 120.200 0.145 0.000 2.051 290 E HA -0.101 4.248 4.350 -0.001 0.000 0.192 290 E C 2.343 179.004 176.600 0.102 0.000 0.991 290 E CA 0.974 57.481 56.400 0.180 0.000 0.799 290 E CB -0.317 29.532 29.700 0.249 0.000 0.748 290 E HN 0.628 nan 8.360 nan 0.000 0.449 291 A N 0.878 123.746 122.820 0.080 0.000 1.940 291 A HA -0.165 4.154 4.320 -0.001 0.000 0.219 291 A C 2.485 180.115 177.584 0.076 0.000 1.176 291 A CA 1.247 53.320 52.037 0.060 0.000 0.631 291 A CB -0.655 18.382 19.000 0.062 0.000 0.814 291 A HN 0.121 nan 8.150 nan 0.000 0.446 292 V N 0.925 120.889 119.914 0.083 0.000 2.295 292 V HA -0.268 3.852 4.120 -0.001 0.000 0.246 292 V C 2.351 178.513 176.094 0.114 0.000 1.049 292 V CA 2.123 64.472 62.300 0.081 0.000 1.024 292 V CB -0.938 30.929 31.823 0.074 0.000 0.648 292 V HN 0.564 nan 8.190 nan 0.000 0.447 293 N N 0.720 119.502 118.700 0.135 0.000 2.069 293 N HA -0.156 4.584 4.740 -0.001 0.000 0.191 293 N C 1.668 177.307 175.510 0.214 0.000 1.031 293 N CA 1.609 54.764 53.050 0.175 0.000 0.852 293 N CB -0.515 38.083 38.487 0.185 0.000 1.018 293 N HN 0.551 nan 8.380 nan 0.000 0.423 294 N N 0.696 119.493 118.700 0.160 0.000 2.300 294 N HA 0.027 4.766 4.740 -0.001 0.000 0.179 294 N C 1.868 177.514 175.510 0.226 0.000 1.016 294 N CA 0.304 53.464 53.050 0.183 0.000 0.876 294 N CB 0.083 38.571 38.487 0.002 0.000 0.979 294 N HN 0.223 nan 8.380 nan 0.000 0.432 295 L N 0.831 122.162 121.223 0.181 0.000 2.109 295 L HA -0.078 4.261 4.340 -0.001 0.000 0.207 295 L C 2.222 179.269 176.870 0.295 0.000 1.086 295 L CA 0.957 55.934 54.840 0.227 0.000 0.760 295 L CB -0.575 41.574 42.059 0.150 0.000 0.910 295 L HN 0.090 nan 8.230 nan 0.000 0.437 296 T N -1.121 113.570 114.554 0.228 0.000 2.788 296 T HA -0.254 4.095 4.350 -0.001 0.000 0.268 296 T C 1.458 176.373 174.700 0.358 0.000 1.044 296 T CA 1.300 63.544 62.100 0.240 0.000 1.139 296 T CB -0.317 68.670 68.868 0.199 0.000 0.867 296 T HN 0.530 nan 8.240 nan 0.000 0.454 297 W N 2.635 124.032 121.300 0.161 0.000 2.379 297 W HA -0.126 4.534 4.660 -0.001 0.000 0.307 297 W C 1.969 178.558 176.519 0.116 0.000 1.200 297 W CA 1.121 58.556 57.345 0.151 0.000 1.297 297 W CB -0.216 29.339 29.460 0.158 0.000 1.140 297 W HN 0.350 nan 8.180 nan 0.000 0.507 298 I N -2.548 118.047 120.570 0.042 0.000 2.493 298 I HA -0.188 3.982 4.170 -0.001 0.000 0.254 298 I C 2.013 178.034 176.117 -0.160 0.000 1.160 298 I CA 1.354 62.543 61.300 -0.185 0.000 1.445 298 I CB -1.157 36.754 38.000 -0.148 0.000 1.086 298 I HN -0.174 nan 8.210 nan 0.000 0.433 299 F N 0.523 120.428 119.950 -0.075 0.000 2.335 299 F HA 0.078 4.605 4.527 -0.001 0.000 0.296 299 F C 2.391 178.159 175.800 -0.054 0.000 1.091 299 F CA 0.975 58.940 58.000 -0.058 0.000 1.399 299 F CB -0.028 38.965 39.000 -0.013 0.000 1.067 299 F HN 0.006 nan 8.300 nan 0.000 0.520 300 M N -0.583 119.120 119.600 0.171 0.000 2.476 300 M HA 0.044 4.524 4.480 -0.001 0.000 0.262 300 M C 0.559 176.962 176.300 0.171 0.000 1.111 300 M CA 0.659 56.075 55.300 0.192 0.000 1.127 300 M CB -0.844 31.909 32.600 0.255 0.000 1.376 300 M HN 0.042 nan 8.290 nan 0.000 0.465 301 Q N 0.954 120.689 119.800 -0.109 0.000 2.474 301 Q HA 0.065 4.405 4.340 -0.001 0.000 0.256 301 Q C 0.381 176.239 176.000 -0.237 0.000 1.048 301 Q CA 0.052 55.733 55.803 -0.204 0.000 0.922 301 Q CB 0.766 29.199 28.738 -0.508 0.000 1.288 301 Q HN 0.159 nan 8.270 nan 0.000 0.484 302 R N 0.906 121.037 120.500 -0.615 0.000 2.404 302 R HA 0.226 4.565 4.340 -0.001 0.000 0.315 302 R C -0.050 175.975 176.300 -0.457 0.000 1.032 302 R CA 0.969 56.668 56.100 -0.668 0.000 0.992 302 R CB -0.488 29.121 30.300 -1.153 0.000 0.959 302 R HN 0.840 nan 8.270 nan 0.000 0.428 303 G N 3.413 111.990 108.800 -0.372 0.000 2.332 303 G HA2 0.015 3.975 3.960 -0.001 0.000 0.265 303 G HA3 0.015 3.975 3.960 -0.001 0.000 0.265 303 G C -1.616 173.115 174.900 -0.282 0.000 1.329 303 G CA -0.725 44.174 45.100 -0.335 0.000 0.949 303 G HN 0.554 nan 8.290 nan 0.000 0.476 304 I N 2.430 122.841 120.570 -0.265 0.000 2.447 304 I HA 0.505 4.675 4.170 -0.001 0.000 0.287 304 I C -2.293 173.635 176.117 -0.314 0.000 1.023 304 I CA -2.862 58.275 61.300 -0.271 0.000 1.083 304 I CB 2.716 40.590 38.000 -0.209 0.000 1.245 304 I HN 0.335 nan 8.210 nan 0.000 0.434 305 P HA 0.142 nan 4.420 nan 0.000 0.275 305 P C -1.151 175.960 177.300 -0.314 0.000 1.227 305 P CA -0.399 62.407 63.100 -0.491 0.000 0.781 305 P CB 1.501 32.571 31.700 -1.050 0.000 0.906 306 L N 4.190 125.301 121.223 -0.187 0.000 2.307 306 L HA 0.481 4.821 4.340 -0.001 0.000 0.284 306 L C -0.776 176.091 176.870 -0.005 0.000 1.023 306 L CA -0.484 54.307 54.840 -0.082 0.000 0.810 306 L CB 0.655 42.654 42.059 -0.100 0.000 1.231 306 L HN 0.172 nan 8.230 nan 0.000 0.423 307 I N 5.494 126.099 120.570 0.058 0.000 2.362 307 I HA 0.204 4.373 4.170 -0.001 0.000 0.289 307 I C -0.864 175.250 176.117 -0.006 0.000 0.994 307 I CA -0.550 60.816 61.300 0.110 0.000 1.158 307 I CB 1.190 39.341 38.000 0.253 0.000 1.315 307 I HN 0.597 nan 8.210 nan 0.000 0.451 308 Y N 7.296 127.501 120.300 -0.158 0.000 2.316 308 Y HA 0.212 4.762 4.550 -0.000 0.000 0.331 308 Y C 0.868 176.571 175.900 -0.328 0.000 1.083 308 Y CA -1.328 56.607 58.100 -0.275 0.000 1.206 308 Y CB 0.637 39.009 38.460 -0.146 0.000 1.195 308 Y HN 0.694 nan 8.280 nan 0.000 0.497 309 N N 3.275 121.418 118.700 -0.929 0.000 2.217 309 N HA 0.137 4.877 4.740 -0.001 0.000 0.268 309 N C 0.887 176.152 175.510 -0.407 0.000 1.290 309 N CA 0.677 53.337 53.050 -0.649 0.000 0.831 309 N CB 0.225 38.517 38.487 -0.324 0.000 1.057 309 N HN 1.038 nan 8.380 nan 0.000 0.481 310 G N 1.565 110.300 108.800 -0.109 0.000 2.258 310 G HA2 -0.390 3.570 3.960 -0.001 0.000 0.233 310 G HA3 -0.390 3.570 3.960 -0.001 0.000 0.233 310 G C 0.672 175.584 174.900 0.019 0.000 1.006 310 G CA 0.425 45.522 45.100 -0.005 0.000 0.620 310 G HN 0.691 nan 8.290 nan 0.000 0.511 311 Q N 0.788 120.578 119.800 -0.017 0.000 2.226 311 Q HA -0.101 4.238 4.340 -0.001 0.000 0.204 311 Q C 2.363 178.368 176.000 0.008 0.000 0.975 311 Q CA 1.824 57.653 55.803 0.044 0.000 0.866 311 Q CB -0.184 28.599 28.738 0.076 0.000 0.915 311 Q HN 0.738 nan 8.270 nan 0.000 0.440 312 E N -0.530 119.603 120.200 -0.112 0.000 2.418 312 E HA -0.144 4.206 4.350 -0.001 0.000 0.197 312 E C 0.257 176.666 176.600 -0.318 0.000 1.026 312 E CA 0.632 56.878 56.400 -0.256 0.000 0.862 312 E CB 0.001 29.448 29.700 -0.421 0.000 0.799 312 E HN 0.408 nan 8.360 nan 0.000 0.518 313 F N 0.732 120.719 119.950 0.062 0.000 2.668 313 F HA 0.389 4.916 4.527 0.000 0.000 0.301 313 F C 0.580 176.430 175.800 0.083 0.000 1.106 313 F CA -0.798 57.229 58.000 0.044 0.000 1.289 313 F CB 0.107 39.106 39.000 -0.002 0.000 1.006 313 F HN -0.145 nan 8.300 nan 0.000 0.535 314 L N -0.153 121.200 121.223 0.217 0.000 3.608 314 L HA -0.243 4.097 4.340 -0.001 0.000 0.422 314 L C 0.664 177.704 176.870 0.283 0.000 1.260 314 L CA 0.078 55.043 54.840 0.209 0.000 0.889 314 L CB -2.123 40.060 42.059 0.206 0.000 1.821 314 L HN 0.244 nan 8.230 nan 0.000 0.884 315 A N 0.219 123.194 122.820 0.258 0.000 2.531 315 A HA 0.240 4.559 4.320 -0.001 0.000 0.236 315 A C 1.211 178.927 177.584 0.219 0.000 1.062 315 A CA 0.782 52.989 52.037 0.283 0.000 0.760 315 A CB 0.297 19.407 19.000 0.184 0.000 0.995 315 A HN 0.548 nan 8.150 nan 0.000 0.501 316 E N -0.578 119.755 120.200 0.221 0.000 2.434 316 E HA 0.046 4.395 4.350 -0.001 0.000 0.207 316 E C -0.239 176.476 176.600 0.193 0.000 0.929 316 E CA 0.127 56.606 56.400 0.132 0.000 1.001 316 E CB 0.298 29.993 29.700 -0.008 0.000 1.016 316 E HN 0.847 nan 8.360 nan 0.000 0.502 317 H N 1.203 120.350 119.070 0.128 0.000 2.467 317 H HA 0.184 4.740 4.556 -0.000 0.000 0.326 317 H C -0.646 174.768 175.328 0.142 0.000 1.094 317 H CA -0.491 55.630 56.048 0.122 0.000 1.253 317 H CB 0.889 30.717 29.762 0.110 0.000 1.439 317 H HN -0.158 nan 8.280 nan 0.000 0.479 318 Q N 6.645 126.199 119.800 -0.409 0.000 2.323 318 Q HA 0.232 4.572 4.340 -0.001 0.000 0.257 318 Q C -2.334 173.439 176.000 -0.378 0.000 1.022 318 Q CA -1.971 53.697 55.803 -0.225 0.000 0.919 318 Q CB 0.551 29.224 28.738 -0.109 0.000 1.220 318 Q HN 0.535 nan 8.270 nan 0.000 0.427 319 P HA -0.083 nan 4.420 nan 0.000 0.265 319 P C -0.652 176.724 177.300 0.128 0.000 1.193 319 P CA 0.157 63.321 63.100 0.107 0.000 0.765 319 P CB 0.890 32.719 31.700 0.215 0.000 0.823 320 S N 2.590 118.375 115.700 0.142 0.000 2.563 320 S HA 0.045 4.515 4.470 -0.001 0.000 0.284 320 S C 1.244 175.919 174.600 0.125 0.000 1.331 320 S CA -0.261 58.011 58.200 0.119 0.000 1.047 320 S CB -0.187 63.115 63.200 0.171 0.000 0.859 320 S HN 0.327 nan 8.310 nan 0.000 0.514 321 L N 3.242 124.355 121.223 -0.183 0.000 2.509 321 L HA 0.124 4.463 4.340 -0.001 0.000 0.222 321 L C 0.797 177.530 176.870 -0.228 0.000 1.123 321 L CA 0.526 55.212 54.840 -0.257 0.000 0.856 321 L CB -0.319 41.319 42.059 -0.701 0.000 0.985 321 L HN 0.655 nan 8.230 nan 0.000 0.456 322 F N -1.450 118.622 119.950 0.204 0.000 2.637 322 F HA 0.213 4.739 4.527 -0.001 0.000 0.284 322 F C 0.694 176.555 175.800 0.102 0.000 1.105 322 F CA -0.485 57.596 58.000 0.134 0.000 1.356 322 F CB 0.299 39.361 39.000 0.104 0.000 1.096 322 F HN -0.101 nan 8.300 nan 0.000 0.616 323 D N 0.076 120.627 120.400 0.253 0.000 2.527 323 D HA 0.224 4.864 4.640 -0.001 0.000 0.233 323 D C -0.392 175.956 176.300 0.080 0.000 1.063 323 D CA -0.741 53.349 54.000 0.150 0.000 0.880 323 D CB 1.985 42.871 40.800 0.143 0.000 1.457 323 D HN -0.133 nan 8.370 nan 0.000 0.475 324 R N 0.779 121.301 120.500 0.036 0.000 2.523 324 R HA -0.052 4.287 4.340 -0.001 0.000 0.281 324 R C -0.548 175.745 176.300 -0.012 0.000 0.969 324 R CA 0.800 56.889 56.100 -0.017 0.000 1.093 324 R CB 0.225 30.515 30.300 -0.017 0.000 0.917 324 R HN 0.269 nan 8.270 nan 0.000 0.408 325 D N 2.737 123.102 120.400 -0.059 0.000 3.060 325 D HA 0.078 4.718 4.640 -0.001 0.000 0.326 325 D C -1.042 175.230 176.300 -0.046 0.000 1.253 325 D CA -0.228 53.769 54.000 -0.005 0.000 0.737 325 D CB 0.577 41.433 40.800 0.092 0.000 1.260 325 D HN 0.454 nan 8.370 nan 0.000 0.542 326 T N 1.563 116.073 114.554 -0.073 0.000 2.891 326 T HA -0.015 4.334 4.350 -0.001 0.000 0.296 326 T C 1.676 176.336 174.700 -0.068 0.000 1.025 326 T CA 0.360 62.404 62.100 -0.092 0.000 1.149 326 T CB 0.456 69.276 68.868 -0.079 0.000 1.007 326 T HN 0.383 nan 8.240 nan 0.000 0.528 327 M N 2.519 122.065 119.600 -0.090 0.000 2.383 327 M HA 0.231 4.711 4.480 -0.001 0.000 0.247 327 M C 0.989 177.233 176.300 -0.093 0.000 1.117 327 M CA 0.280 55.544 55.300 -0.060 0.000 0.995 327 M CB -0.039 32.520 32.600 -0.068 0.000 1.480 327 M HN 0.340 nan 8.290 nan 0.000 0.485 328 V N 1.705 121.544 119.914 -0.124 0.000 2.343 328 V HA -0.186 3.933 4.120 -0.001 0.000 0.247 328 V C 2.752 178.752 176.094 -0.157 0.000 1.051 328 V CA 2.301 64.507 62.300 -0.157 0.000 1.036 328 V CB -0.964 30.769 31.823 -0.150 0.000 0.654 328 V HN 0.735 nan 8.190 nan 0.000 0.451 329 A N -0.637 122.108 122.820 -0.126 0.000 2.208 329 A HA -0.040 4.280 4.320 -0.001 0.000 0.209 329 A C 1.349 178.838 177.584 -0.157 0.000 1.161 329 A CA 0.690 52.644 52.037 -0.138 0.000 0.782 329 A CB -0.349 18.592 19.000 -0.099 0.000 0.816 329 A HN 0.482 nan 8.150 nan 0.000 0.477 330 D N 1.050 121.393 120.400 -0.095 0.000 2.994 330 D HA 0.147 4.787 4.640 -0.001 0.000 0.240 330 D C -0.029 176.219 176.300 -0.086 0.000 1.195 330 D CA 0.076 54.066 54.000 -0.016 0.000 0.957 330 D CB -0.511 40.365 40.800 0.127 0.000 1.105 330 D HN 0.323 nan 8.370 nan 0.000 0.477 331 R N 0.544 120.820 120.500 -0.373 0.000 2.561 331 R HA 0.398 4.738 4.340 -0.001 0.000 0.297 331 R C 0.036 176.020 176.300 -0.526 0.000 0.969 331 R CA -0.721 55.221 56.100 -0.264 0.000 0.879 331 R CB 1.772 31.908 30.300 -0.272 0.000 1.178 331 R HN 0.298 nan 8.270 nan 0.000 0.445 332 H N 0.608 119.726 119.070 0.079 0.000 3.182 332 H HA 0.295 4.850 4.556 -0.000 0.000 0.254 332 H C 0.433 175.810 175.328 0.082 0.000 1.197 332 H CA 0.184 56.275 56.048 0.070 0.000 1.061 332 H CB 1.982 31.794 29.762 0.083 0.000 1.722 332 H HN 0.921 nan 8.280 nan 0.000 0.662 333 G N 0.331 109.232 108.800 0.170 0.000 2.333 333 G HA2 0.168 4.127 3.960 -0.001 0.000 0.288 333 G HA3 0.168 4.127 3.960 -0.001 0.000 0.288 333 G C -2.108 172.925 174.900 0.220 0.000 1.286 333 G CA -0.619 44.576 45.100 0.158 0.000 0.865 333 G HN 0.047 nan 8.290 nan 0.000 0.506 334 D N -0.484 120.032 120.400 0.192 0.000 2.613 334 D HA 0.421 5.061 4.640 -0.001 0.000 0.230 334 D C 0.529 176.900 176.300 0.118 0.000 1.365 334 D CA 0.144 54.284 54.000 0.233 0.000 0.976 334 D CB 1.538 42.492 40.800 0.257 0.000 1.415 334 D HN 1.062 nan 8.370 nan 0.000 0.589 335 V N 1.487 121.440 119.914 0.064 0.000 3.177 335 V HA 0.240 4.360 4.120 -0.001 0.000 0.342 335 V C 1.602 177.684 176.094 -0.019 0.000 1.379 335 V CA 0.061 62.376 62.300 0.024 0.000 1.191 335 V CB -0.050 31.788 31.823 0.025 0.000 1.167 335 V HN 0.437 nan 8.190 nan 0.000 0.471 336 T N 2.293 116.829 114.554 -0.030 0.000 2.624 336 T HA -0.123 4.227 4.350 -0.001 0.000 0.268 336 T C -0.098 174.578 174.700 -0.040 0.000 1.041 336 T CA 2.862 64.928 62.100 -0.056 0.000 1.159 336 T CB -1.120 67.726 68.868 -0.037 0.000 0.863 336 T HN 0.519 nan 8.240 nan 0.000 0.434 337 P HA -0.039 nan 4.420 nan 0.000 0.216 337 P C 1.655 178.927 177.300 -0.045 0.000 1.150 337 P CA 0.624 63.711 63.100 -0.022 0.000 0.837 337 P CB -0.180 31.519 31.700 -0.002 0.000 0.786 338 L N -0.868 120.327 121.223 -0.046 0.000 2.017 338 L HA -0.137 4.203 4.340 -0.001 0.000 0.208 338 L C 2.201 178.976 176.870 -0.157 0.000 1.073 338 L CA 1.817 56.612 54.840 -0.076 0.000 0.745 338 L CB -1.108 40.923 42.059 -0.047 0.000 0.894 338 L HN -0.148 nan 8.230 nan 0.000 0.432 339 I N -0.647 119.834 120.570 -0.148 0.000 2.179 339 I HA -0.337 3.833 4.170 -0.001 0.000 0.242 339 I C 2.587 178.575 176.117 -0.216 0.000 1.088 339 I CA 1.522 62.690 61.300 -0.220 0.000 1.357 339 I CB -0.415 37.547 38.000 -0.064 0.000 1.051 339 I HN 0.408 nan 8.210 nan 0.000 0.409 340 Q N 0.459 120.188 119.800 -0.117 0.000 2.112 340 Q HA -0.300 4.039 4.340 -0.001 0.000 0.206 340 Q C 2.180 178.121 176.000 -0.099 0.000 0.987 340 Q CA 1.851 57.604 55.803 -0.083 0.000 0.858 340 Q CB -0.216 28.489 28.738 -0.055 0.000 0.905 340 Q HN 0.256 nan 8.270 nan 0.000 0.420 341 K N 1.151 121.482 120.400 -0.115 0.000 2.103 341 K HA -0.084 4.236 4.320 -0.001 0.000 0.204 341 K C 1.745 178.253 176.600 -0.153 0.000 1.052 341 K CA 1.044 57.270 56.287 -0.101 0.000 0.945 341 K CB -0.265 32.190 32.500 -0.074 0.000 0.722 341 K HN 0.146 nan 8.250 nan 0.000 0.443 342 L N 0.026 121.070 121.223 -0.297 0.000 2.083 342 L HA -0.149 4.190 4.340 -0.001 0.000 0.209 342 L C 2.210 178.900 176.870 -0.300 0.000 1.083 342 L CA 0.842 55.407 54.840 -0.459 0.000 0.752 342 L CB -0.386 41.002 42.059 -1.118 0.000 0.899 342 L HN 0.000 nan 8.230 nan 0.000 0.433 343 V N -0.016 119.770 119.914 -0.214 0.000 2.392 343 V HA -0.309 3.811 4.120 -0.001 0.000 0.249 343 V C 2.764 178.867 176.094 0.014 0.000 1.059 343 V CA 2.380 64.707 62.300 0.046 0.000 1.051 343 V CB -0.992 30.873 31.823 0.071 0.000 0.658 343 V HN 0.710 nan 8.190 nan 0.000 0.455 344 T N -1.453 113.084 114.554 -0.029 0.000 2.821 344 T HA -0.112 4.238 4.350 -0.001 0.000 0.267 344 T C 1.778 176.468 174.700 -0.016 0.000 1.046 344 T CA 1.652 63.740 62.100 -0.020 0.000 1.139 344 T CB -0.450 68.404 68.868 -0.023 0.000 0.871 344 T HN 0.420 nan 8.240 nan 0.000 0.454 345 I N 0.921 121.478 120.570 -0.021 0.000 2.233 345 I HA -0.006 4.163 4.170 -0.001 0.000 0.243 345 I C 2.745 178.853 176.117 -0.014 0.000 1.093 345 I CA 1.144 62.435 61.300 -0.014 0.000 1.380 345 I CB -0.351 37.644 38.000 -0.008 0.000 1.067 345 I HN 0.172 nan 8.210 nan 0.000 0.413 346 K N 1.275 121.693 120.400 0.030 0.000 2.211 346 K HA -0.210 4.110 4.320 -0.001 0.000 0.204 346 K C 1.999 178.582 176.600 -0.028 0.000 1.047 346 K CA 1.528 57.840 56.287 0.041 0.000 0.935 346 K CB -0.193 32.435 32.500 0.213 0.000 0.728 346 K HN 0.354 nan 8.250 nan 0.000 0.452 347 Q N -0.288 119.500 119.800 -0.020 0.000 2.369 347 Q HA 0.040 4.379 4.340 -0.001 0.000 0.206 347 Q C -0.128 175.836 176.000 -0.060 0.000 0.963 347 Q CA 0.113 55.894 55.803 -0.037 0.000 0.894 347 Q CB 0.018 28.743 28.738 -0.022 0.000 0.965 347 Q HN 0.274 nan 8.270 nan 0.000 0.475 348 L N 1.817 122.998 121.223 -0.070 0.000 2.490 348 L HA -0.022 4.317 4.340 -0.001 0.000 0.274 348 L C -1.517 175.287 176.870 -0.111 0.000 1.201 348 L CA -1.182 53.610 54.840 -0.080 0.000 0.869 348 L CB 0.128 42.139 42.059 -0.079 0.000 1.123 348 L HN -0.047 nan 8.230 nan 0.000 0.484 349 P HA -0.163 nan 4.420 nan 0.000 0.218 349 P C 1.696 178.922 177.300 -0.124 0.000 1.148 349 P CA 1.124 64.168 63.100 -0.093 0.000 0.822 349 P CB 0.210 31.872 31.700 -0.064 0.000 0.784 350 L N -1.312 119.828 121.223 -0.138 0.000 2.187 350 L HA -0.165 4.175 4.340 -0.001 0.000 0.213 350 L C 2.185 178.843 176.870 -0.353 0.000 1.100 350 L CA 0.912 55.656 54.840 -0.161 0.000 0.765 350 L CB -0.744 41.238 42.059 -0.129 0.000 0.904 350 L HN 0.011 nan 8.230 nan 0.000 0.437 351 L N -0.295 120.646 121.223 -0.469 0.000 2.265 351 L HA -0.171 4.168 4.340 -0.001 0.000 0.215 351 L C 2.321 178.937 176.870 -0.425 0.000 1.117 351 L CA 1.586 55.995 54.840 -0.718 0.000 0.782 351 L CB -0.890 40.893 42.059 -0.461 0.000 0.914 351 L HN 0.362 nan 8.230 nan 0.000 0.441 352 R N -0.357 120.005 120.500 -0.230 0.000 2.310 352 R HA 0.189 4.529 4.340 -0.001 0.000 0.202 352 R C 0.861 177.133 176.300 -0.047 0.000 0.933 352 R CA 0.046 56.069 56.100 -0.128 0.000 1.054 352 R CB 0.058 30.296 30.300 -0.102 0.000 0.985 352 R HN 0.172 nan 8.270 nan 0.000 0.489 353 A N 0.901 123.728 122.820 0.012 0.000 2.498 353 A HA 0.315 4.635 4.320 -0.001 0.000 0.239 353 A C 1.356 179.009 177.584 0.115 0.000 1.068 353 A CA 0.455 52.544 52.037 0.086 0.000 0.766 353 A CB 0.440 19.532 19.000 0.152 0.000 1.003 353 A HN 0.345 nan 8.150 nan 0.000 0.497 354 A N 1.433 124.293 122.820 0.068 0.000 1.929 354 A HA 0.008 4.328 4.320 -0.001 0.000 0.216 354 A C 1.082 178.719 177.584 0.088 0.000 1.176 354 A CA 1.373 53.447 52.037 0.061 0.000 0.628 354 A CB -0.241 18.782 19.000 0.037 0.000 0.816 354 A HN 0.788 nan 8.150 nan 0.000 0.444 355 D N -0.507 119.944 120.400 0.085 0.000 2.402 355 D HA 0.264 4.904 4.640 -0.001 0.000 0.235 355 D C -1.320 175.030 176.300 0.083 0.000 1.226 355 D CA -0.016 54.023 54.000 0.065 0.000 0.918 355 D CB -0.262 40.559 40.800 0.036 0.000 1.043 355 D HN 0.303 nan 8.370 nan 0.000 0.506 356 Y N 3.421 123.644 120.300 -0.128 0.000 2.361 356 Y HA 0.392 4.941 4.550 -0.001 0.000 0.337 356 Y C -1.281 174.476 175.900 -0.238 0.000 0.965 356 Y CA -0.675 57.232 58.100 -0.322 0.000 1.091 356 Y CB 1.193 39.435 38.460 -0.364 0.000 1.182 356 Y HN 0.160 nan 8.280 nan 0.000 0.450 357 Q N 6.580 125.974 119.800 -0.676 0.000 2.372 357 Q HA 0.532 4.872 4.340 -0.001 0.000 0.273 357 Q C -1.570 174.014 176.000 -0.694 0.000 1.078 357 Q CA -0.872 54.598 55.803 -0.555 0.000 0.806 357 Q CB 3.305 31.869 28.738 -0.290 0.000 1.332 357 Q HN 0.835 nan 8.270 nan 0.000 0.435 358 L N 0.940 121.851 121.223 -0.519 0.000 2.346 358 L HA 0.923 5.263 4.340 -0.001 0.000 0.276 358 L C -0.533 176.216 176.870 -0.201 0.000 1.006 358 L CA -0.842 53.789 54.840 -0.349 0.000 0.817 358 L CB 1.979 43.873 42.059 -0.275 0.000 1.272 358 L HN 0.716 nan 8.230 nan 0.000 0.421 359 A N 2.601 125.337 122.820 -0.141 0.000 2.539 359 A HA 0.798 5.117 4.320 -0.001 0.000 0.296 359 A C -1.257 176.296 177.584 -0.052 0.000 1.073 359 A CA -0.510 51.474 52.037 -0.089 0.000 0.700 359 A CB 1.998 20.951 19.000 -0.078 0.000 1.296 359 A HN 0.322 nan 8.150 nan 0.000 0.405 360 V N 2.333 122.227 119.914 -0.034 0.000 2.370 360 V HA 0.520 4.640 4.120 -0.001 0.000 0.279 360 V C 0.652 176.757 176.094 0.018 0.000 1.029 360 V CA 0.071 62.363 62.300 -0.014 0.000 0.870 360 V CB 0.631 32.440 31.823 -0.024 0.000 0.984 360 V HN 1.118 nan 8.190 nan 0.000 0.451 361 V N 2.407 122.354 119.914 0.055 0.000 4.198 361 V HA 0.674 4.793 4.120 -0.001 0.000 0.288 361 V C 0.072 176.211 176.094 0.075 0.000 1.363 361 V CA -1.016 61.336 62.300 0.086 0.000 0.908 361 V CB 0.687 32.610 31.823 0.166 0.000 1.293 361 V HN 0.625 nan 8.190 nan 0.000 0.463 362 E N 0.576 120.826 120.200 0.082 0.000 2.502 362 E HA 0.157 4.506 4.350 -0.001 0.000 0.261 362 E C 0.246 176.876 176.600 0.049 0.000 0.974 362 E CA 1.169 57.599 56.400 0.050 0.000 0.936 362 E CB -0.294 29.425 29.700 0.030 0.000 0.926 362 E HN 0.728 nan 8.360 nan 0.000 0.459 363 E N 1.330 121.551 120.200 0.034 0.000 2.805 363 E HA -0.337 4.012 4.350 -0.001 0.000 0.266 363 E C 0.675 177.302 176.600 0.046 0.000 1.092 363 E CA 0.373 56.792 56.400 0.032 0.000 0.781 363 E CB -1.615 28.100 29.700 0.026 0.000 1.379 363 E HN 0.978 nan 8.360 nan 0.000 0.433 364 G N 0.017 108.846 108.800 0.049 0.000 2.143 364 G HA2 -0.339 3.621 3.960 -0.001 0.000 0.248 364 G HA3 -0.339 3.621 3.960 -0.001 0.000 0.248 364 G C 0.366 175.304 174.900 0.063 0.000 0.991 364 G CA 0.346 45.477 45.100 0.053 0.000 0.689 364 G HN 0.394 nan 8.290 nan 0.000 0.522 365 I N 0.302 120.920 120.570 0.081 0.000 2.815 365 I HA 0.178 4.348 4.170 -0.001 0.000 0.291 365 I C 1.069 177.232 176.117 0.077 0.000 1.209 365 I CA -0.002 61.363 61.300 0.108 0.000 1.431 365 I CB 0.891 38.995 38.000 0.173 0.000 1.351 365 I HN -0.064 nan 8.210 nan 0.000 0.585 366 V N 6.815 126.755 119.914 0.045 0.000 2.407 366 V HA 0.245 4.365 4.120 -0.001 0.000 0.278 366 V C 0.158 176.279 176.094 0.044 0.000 1.037 366 V CA -0.644 61.658 62.300 0.002 0.000 0.900 366 V CB 1.268 33.017 31.823 -0.123 0.000 0.983 366 V HN 0.591 nan 8.190 nan 0.000 0.459 367 K N 5.571 125.950 120.400 -0.035 0.000 2.265 367 K HA 0.602 4.921 4.320 -0.001 0.000 0.267 367 K C -1.087 175.395 176.600 -0.198 0.000 0.994 367 K CA -0.521 55.638 56.287 -0.214 0.000 0.860 367 K CB 0.995 33.310 32.500 -0.309 0.000 1.099 367 K HN 0.623 nan 8.250 nan 0.000 0.448 368 I N 3.245 123.704 120.570 -0.185 0.000 2.392 368 I HA 0.262 4.432 4.170 -0.001 0.000 0.295 368 I C -0.383 175.591 176.117 -0.238 0.000 0.985 368 I CA -0.676 60.508 61.300 -0.194 0.000 1.221 368 I CB 2.121 40.125 38.000 0.006 0.000 1.366 368 I HN 0.564 nan 8.210 nan 0.000 0.467 369 T N 4.855 119.221 114.554 -0.313 0.000 2.879 369 T HA 0.483 4.833 4.350 -0.001 0.000 0.290 369 T C -1.012 173.560 174.700 -0.213 0.000 0.993 369 T CA -0.567 61.420 62.100 -0.189 0.000 0.975 369 T CB 0.913 69.688 68.868 -0.155 0.000 0.981 369 T HN 0.171 nan 8.240 nan 0.000 0.439 370 Y N 1.798 122.095 120.300 -0.006 0.000 2.360 370 Y HA 0.638 5.188 4.550 -0.001 0.000 0.337 370 Y C 0.819 176.688 175.900 -0.051 0.000 1.039 370 Y CA -1.018 57.095 58.100 0.021 0.000 1.109 370 Y CB 1.470 39.945 38.460 0.025 0.000 1.201 370 Y HN 0.310 nan 8.280 nan 0.000 0.458 371 R N 2.146 122.706 120.500 0.099 0.000 2.561 371 R HA 0.900 5.239 4.340 -0.001 0.000 0.297 371 R C -1.417 174.898 176.300 0.026 0.000 0.969 371 R CA -1.010 55.101 56.100 0.018 0.000 0.879 371 R CB 2.006 32.304 30.300 -0.004 0.000 1.178 371 R HN 0.732 nan 8.270 nan 0.000 0.445 372 A N 1.350 124.168 122.820 -0.004 0.000 2.555 372 A HA 0.618 4.938 4.320 -0.001 0.000 0.297 372 A C -0.435 177.140 177.584 -0.015 0.000 1.060 372 A CA -0.107 51.929 52.037 -0.002 0.000 0.710 372 A CB 1.613 20.615 19.000 0.003 0.000 1.282 372 A HN 1.132 nan 8.150 nan 0.000 0.399 373 A N 0.716 123.531 122.820 -0.008 0.000 2.687 373 A HA 0.322 4.642 4.320 -0.001 0.000 0.299 373 A C 2.072 179.650 177.584 -0.010 0.000 1.497 373 A CA 1.996 54.028 52.037 -0.008 0.000 0.751 373 A CB -1.771 17.223 19.000 -0.011 0.000 1.048 373 A HN 3.181 nan 8.150 nan 0.000 0.464 374 G N -1.907 106.889 108.800 -0.008 0.000 2.166 374 G HA2 -0.237 3.723 3.960 -0.001 0.000 0.260 374 G HA3 -0.237 3.723 3.960 -0.001 0.000 0.260 374 G C -0.127 174.762 174.900 -0.018 0.000 0.986 374 G CA 1.111 46.209 45.100 -0.003 0.000 0.683 374 G HN 1.323 nan 8.290 nan 0.000 0.527 375 E N -0.733 119.436 120.200 -0.051 0.000 2.336 375 E HA 0.769 5.118 4.350 -0.001 0.000 0.267 375 E C -0.157 176.327 176.600 -0.194 0.000 0.906 375 E CA -0.368 55.966 56.400 -0.109 0.000 0.781 375 E CB 2.214 31.866 29.700 -0.080 0.000 1.261 375 E HN 0.845 nan 8.360 nan 0.000 0.436 376 A N 1.373 123.946 122.820 -0.411 0.000 2.539 376 A HA 0.656 4.976 4.320 -0.001 0.000 0.296 376 A C -1.881 175.383 177.584 -0.533 0.000 1.073 376 A CA -0.608 51.122 52.037 -0.512 0.000 0.700 376 A CB 1.388 19.947 19.000 -0.736 0.000 1.296 376 A HN 0.365 nan 8.150 nan 0.000 0.405 377 L N 0.957 122.056 121.223 -0.206 0.000 2.356 377 L HA 0.790 5.130 4.340 -0.001 0.000 0.277 377 L C -0.588 176.316 176.870 0.055 0.000 0.996 377 L CA 0.315 55.133 54.840 -0.036 0.000 0.822 377 L CB 2.100 44.179 42.059 0.034 0.000 1.256 377 L HN 0.643 nan 8.230 nan 0.000 0.413 378 T N 4.419 119.036 114.554 0.105 0.000 2.807 378 T HA 0.827 5.177 4.350 -0.001 0.000 0.279 378 T C -0.608 174.018 174.700 -0.124 0.000 0.993 378 T CA -0.333 61.700 62.100 -0.111 0.000 0.970 378 T CB 1.506 70.161 68.868 -0.354 0.000 0.950 378 T HN 0.798 nan 8.240 nan 0.000 0.441 379 A N 3.134 125.860 122.820 -0.156 0.000 2.291 379 A HA 0.604 4.924 4.320 -0.001 0.000 0.311 379 A C -0.721 176.803 177.584 -0.101 0.000 1.224 379 A CA -0.780 51.261 52.037 0.005 0.000 0.821 379 A CB 0.805 19.888 19.000 0.139 0.000 1.172 379 A HN 0.846 nan 8.150 nan 0.000 0.494 380 W N 3.571 124.941 121.300 0.116 0.000 2.342 380 W HA 0.423 5.083 4.660 -0.001 0.000 0.310 380 W C -0.851 175.736 176.519 0.114 0.000 1.128 380 W CA -0.320 57.082 57.345 0.095 0.000 1.322 380 W CB 0.998 30.494 29.460 0.059 0.000 1.251 380 W HN 0.425 nan 8.180 nan 0.000 0.439 381 I N 6.637 127.377 120.570 0.283 0.000 2.390 381 I HA 0.171 4.340 4.170 -0.001 0.000 0.283 381 I C -1.931 174.291 176.117 0.176 0.000 1.016 381 I CA -2.043 59.400 61.300 0.239 0.000 1.151 381 I CB 2.002 40.174 38.000 0.287 0.000 1.293 381 I HN -0.015 nan 8.210 nan 0.000 0.458 382 P HA 0.236 nan 4.420 nan 0.000 0.241 382 P C 0.762 178.156 177.300 0.158 0.000 1.780 382 P CA -0.292 62.895 63.100 0.146 0.000 1.111 382 P CB 0.658 32.436 31.700 0.130 0.000 1.852 383 L N 1.273 122.595 121.223 0.166 0.000 2.187 383 L HA -0.147 4.192 4.340 -0.001 0.000 0.213 383 L C 1.815 178.882 176.870 0.328 0.000 1.100 383 L CA 1.417 56.412 54.840 0.257 0.000 0.765 383 L CB -0.378 41.864 42.059 0.306 0.000 0.904 383 L HN 0.179 nan 8.230 nan 0.000 0.437 384 K N -0.221 120.287 120.400 0.180 0.000 2.397 384 K HA 0.252 4.572 4.320 -0.001 0.000 0.202 384 K C 1.043 177.676 176.600 0.056 0.000 1.022 384 K CA 0.669 56.989 56.287 0.055 0.000 1.141 384 K CB 0.696 33.175 32.500 -0.033 0.000 0.857 384 K HN 0.247 nan 8.250 nan 0.000 0.514 385 G N 2.063 110.924 108.800 0.101 0.000 2.147 385 G HA2 -0.298 3.662 3.960 -0.001 0.000 0.244 385 G HA3 -0.298 3.662 3.960 -0.001 0.000 0.244 385 G C -0.313 174.620 174.900 0.055 0.000 1.005 385 G CA -0.019 45.130 45.100 0.081 0.000 0.713 385 G HN 0.345 nan 8.290 nan 0.000 0.515 386 Q N -0.734 119.101 119.800 0.057 0.000 2.330 386 Q HA 0.498 4.837 4.340 -0.001 0.000 0.279 386 Q C 0.284 176.305 176.000 0.035 0.000 1.024 386 Q CA 0.183 56.011 55.803 0.040 0.000 0.900 386 Q CB 1.675 30.441 28.738 0.047 0.000 1.221 386 Q HN 0.273 nan 8.270 nan 0.000 0.396 387 V N 2.838 122.763 119.914 0.019 0.000 2.376 387 V HA 0.689 4.809 4.120 -0.001 0.000 0.287 387 V C -0.236 175.856 176.094 -0.004 0.000 1.015 387 V CA -0.351 61.954 62.300 0.008 0.000 0.834 387 V CB 1.605 33.432 31.823 0.007 0.000 1.001 387 V HN 0.861 nan 8.190 nan 0.000 0.428 388 T N 3.427 117.971 114.554 -0.017 0.000 2.831 388 T HA 0.642 4.992 4.350 -0.001 0.000 0.333 388 T C -0.906 173.758 174.700 -0.060 0.000 1.684 388 T CA 0.257 62.340 62.100 -0.028 0.000 1.049 388 T CB 1.553 70.411 68.868 -0.016 0.000 1.518 388 T HN 1.008 nan 8.240 nan 0.000 0.491 389 A N 1.795 124.575 122.820 -0.067 0.000 2.371 389 A HA 0.714 5.034 4.320 -0.001 0.000 0.257 389 A C 0.279 177.792 177.584 -0.119 0.000 1.089 389 A CA -0.110 51.864 52.037 -0.105 0.000 0.794 389 A CB 0.020 18.970 19.000 -0.083 0.000 1.029 389 A HN 1.550 nan 8.150 nan 0.000 0.488 390 V N -0.717 119.073 119.914 -0.206 0.000 2.769 390 V HA 0.878 4.998 4.120 -0.001 0.000 0.312 390 V C 0.255 176.231 176.094 -0.197 0.000 1.061 390 V CA -0.523 61.654 62.300 -0.205 0.000 0.931 390 V CB 1.080 32.674 31.823 -0.381 0.000 1.010 390 V HN 1.572 nan 8.190 nan 0.000 0.433 391 A N 2.396 125.180 122.820 -0.061 0.000 2.340 391 A HA 0.794 5.114 4.320 -0.001 0.000 0.268 391 A C 0.261 177.861 177.584 0.027 0.000 1.100 391 A CA 0.240 52.262 52.037 -0.026 0.000 0.803 391 A CB 0.915 19.925 19.000 0.016 0.000 1.043 391 A HN 1.566 nan 8.150 nan 0.000 0.488 392 T N 0.136 114.686 114.554 -0.008 0.000 2.894 392 T HA 0.436 4.786 4.350 -0.001 0.000 0.309 392 T C 0.064 174.755 174.700 -0.014 0.000 1.208 392 T CA -0.591 61.529 62.100 0.034 0.000 1.016 392 T CB 1.196 70.027 68.868 -0.063 0.000 1.192 392 T HN 0.575 nan 8.240 nan 0.000 0.491 393 K N 2.091 122.481 120.400 -0.017 0.000 2.387 393 K HA 0.368 4.688 4.320 -0.001 0.000 0.198 393 K C 0.354 176.919 176.600 -0.059 0.000 1.022 393 K CA -0.120 56.154 56.287 -0.022 0.000 1.128 393 K CB 0.092 32.595 32.500 0.005 0.000 0.853 393 K HN 0.458 nan 8.250 nan 0.000 0.523 394 L N 1.709 122.848 121.223 -0.140 0.000 2.456 394 L HA 0.069 4.409 4.340 -0.001 0.000 0.272 394 L C 0.616 177.477 176.870 -0.015 0.000 1.189 394 L CA -0.520 54.218 54.840 -0.171 0.000 0.846 394 L CB 0.410 42.182 42.059 -0.478 0.000 1.111 394 L HN 0.120 nan 8.230 nan 0.000 0.475 395 A N 2.950 125.826 122.820 0.092 0.000 2.466 395 A HA 0.491 4.810 4.320 -0.001 0.000 0.238 395 A C 0.515 178.205 177.584 0.176 0.000 1.074 395 A CA -0.020 52.087 52.037 0.116 0.000 0.774 395 A CB 0.222 19.290 19.000 0.113 0.000 1.015 395 A HN 0.847 nan 8.150 nan 0.000 0.498 396 A N 0.617 123.499 122.820 0.104 0.000 2.507 396 A HA 0.570 4.890 4.320 -0.001 0.000 0.235 396 A C 1.040 178.689 177.584 0.107 0.000 1.070 396 A CA 0.895 52.993 52.037 0.101 0.000 0.768 396 A CB -0.376 18.651 19.000 0.046 0.000 1.011 396 A HN 2.820 nan 8.150 nan 0.000 0.502 397 G N -0.905 107.958 108.800 0.106 0.000 2.346 397 G HA2 0.404 4.364 3.960 -0.001 0.000 0.294 397 G HA3 0.404 4.364 3.960 -0.001 0.000 0.294 397 G C -0.379 174.521 174.900 -0.001 0.000 1.294 397 G CA 0.031 45.125 45.100 -0.010 0.000 0.962 397 G HN 1.679 nan 8.290 nan 0.000 0.508 398 S N -0.476 115.135 115.700 -0.148 0.000 2.442 398 S HA 0.798 5.268 4.470 -0.001 0.000 0.297 398 S C -0.776 173.696 174.600 -0.213 0.000 1.131 398 S CA -0.492 57.667 58.200 -0.068 0.000 1.092 398 S CB 0.252 63.423 63.200 -0.049 0.000 0.998 398 S HN 0.551 nan 8.310 nan 0.000 0.478 399 Y N 1.899 122.212 120.300 0.021 0.000 2.549 399 Y HA 0.440 4.990 4.550 -0.001 0.000 0.339 399 Y C 0.380 176.310 175.900 0.051 0.000 1.053 399 Y CA -0.976 57.151 58.100 0.045 0.000 1.105 399 Y CB 1.314 39.809 38.460 0.058 0.000 1.258 399 Y HN 0.535 nan 8.280 nan 0.000 0.478 400 Q N 2.391 122.323 119.800 0.219 0.000 2.314 400 Q HA 0.122 4.462 4.340 -0.001 0.000 0.257 400 Q C -0.711 175.388 176.000 0.166 0.000 0.975 400 Q CA -0.620 55.270 55.803 0.147 0.000 0.933 400 Q CB 0.571 29.373 28.738 0.107 0.000 1.195 400 Q HN 0.570 nan 8.270 nan 0.000 0.426 401 N N 4.720 123.501 118.700 0.136 0.000 2.406 401 N HA -0.044 4.696 4.740 -0.001 0.000 0.265 401 N C 0.599 176.173 175.510 0.107 0.000 1.203 401 N CA 0.042 53.171 53.050 0.132 0.000 0.945 401 N CB 0.590 39.142 38.487 0.109 0.000 1.165 401 N HN 0.699 nan 8.380 nan 0.000 0.485 402 L N 3.855 125.146 121.223 0.114 0.000 2.189 402 L HA -0.163 4.177 4.340 -0.001 0.000 0.214 402 L C 1.900 178.805 176.870 0.059 0.000 1.097 402 L CA 1.038 55.927 54.840 0.082 0.000 0.764 402 L CB -0.848 41.262 42.059 0.084 0.000 0.900 402 L HN 0.603 nan 8.230 nan 0.000 0.436 403 L N -1.046 120.218 121.223 0.069 0.000 2.072 403 L HA -0.129 4.211 4.340 -0.001 0.000 0.205 403 L C 2.366 179.258 176.870 0.036 0.000 1.079 403 L CA 2.338 57.207 54.840 0.047 0.000 0.752 403 L CB -0.754 41.344 42.059 0.065 0.000 0.906 403 L HN 0.522 nan 8.230 nan 0.000 0.436 404 T N -6.470 108.113 114.554 0.048 0.000 2.990 404 T HA 0.119 4.468 4.350 -0.001 0.000 0.250 404 T C 0.629 175.351 174.700 0.036 0.000 1.041 404 T CA 0.318 62.442 62.100 0.039 0.000 1.010 404 T CB -0.019 68.876 68.868 0.044 0.000 1.003 404 T HN 0.288 nan 8.240 nan 0.000 0.499 405 D N 1.327 121.753 120.400 0.043 0.000 2.945 405 D HA -0.100 4.540 4.640 -0.001 0.000 0.225 405 D C 0.452 176.776 176.300 0.041 0.000 1.158 405 D CA 1.274 55.299 54.000 0.041 0.000 0.805 405 D CB -1.422 39.395 40.800 0.028 0.000 1.098 405 D HN 0.750 nan 8.370 nan 0.000 0.426 406 G N 0.200 109.029 108.800 0.047 0.000 2.417 406 G HA2 0.636 4.596 3.960 -0.001 0.000 0.334 406 G HA3 0.636 4.596 3.960 -0.001 0.000 0.334 406 G C -2.594 172.338 174.900 0.054 0.000 1.150 406 G CA -1.046 44.080 45.100 0.043 0.000 0.923 406 G HN -0.111 nan 8.290 nan 0.000 0.485 407 P HA 0.262 nan 4.420 nan 0.000 0.271 407 P C -0.591 176.745 177.300 0.060 0.000 1.218 407 P CA 0.008 63.140 63.100 0.053 0.000 0.780 407 P CB 1.269 32.988 31.700 0.032 0.000 0.901 408 T N 2.179 116.786 114.554 0.088 0.000 2.890 408 T HA 0.212 4.562 4.350 -0.001 0.000 0.295 408 T C -0.466 174.295 174.700 0.100 0.000 0.993 408 T CA -0.568 61.578 62.100 0.076 0.000 0.979 408 T CB 0.914 69.833 68.868 0.085 0.000 0.967 408 T HN 0.281 nan 8.240 nan 0.000 0.441 409 E N 2.497 122.728 120.200 0.051 0.000 2.194 409 E HA 0.305 4.655 4.350 -0.001 0.000 0.284 409 E C -0.332 176.291 176.600 0.038 0.000 1.035 409 E CA -0.378 56.056 56.400 0.058 0.000 0.836 409 E CB 1.689 31.403 29.700 0.023 0.000 1.070 409 E HN 0.311 nan 8.360 nan 0.000 0.401 410 V N 3.944 123.919 119.914 0.102 0.000 2.383 410 V HA 0.223 4.343 4.120 -0.001 0.000 0.275 410 V C 0.093 176.206 176.094 0.032 0.000 1.036 410 V CA -0.569 61.752 62.300 0.034 0.000 0.889 410 V CB 1.431 33.279 31.823 0.041 0.000 0.985 410 V HN 0.346 nan 8.190 nan 0.000 0.459 411 V N 3.936 123.844 119.914 -0.011 0.000 2.525 411 V HA 0.423 4.543 4.120 -0.001 0.000 0.299 411 V C -0.254 175.829 176.094 -0.019 0.000 1.034 411 V CA -0.723 61.572 62.300 -0.008 0.000 0.863 411 V CB 1.647 33.462 31.823 -0.013 0.000 0.999 411 V HN 0.927 nan 8.190 nan 0.000 0.423 412 D N 4.084 124.478 120.400 -0.009 0.000 2.686 412 D HA -0.181 4.459 4.640 -0.001 0.000 0.235 412 D C 1.283 177.570 176.300 -0.022 0.000 1.160 412 D CA 1.819 55.812 54.000 -0.012 0.000 0.645 412 D CB -0.965 39.828 40.800 -0.013 0.000 1.039 412 D HN 1.514 nan 8.370 nan 0.000 0.423 413 G N -0.335 108.450 108.800 -0.026 0.000 2.198 413 G HA2 -0.344 3.616 3.960 -0.001 0.000 0.260 413 G HA3 -0.344 3.616 3.960 -0.001 0.000 0.260 413 G C 0.132 174.994 174.900 -0.063 0.000 1.025 413 G CA 0.801 45.879 45.100 -0.037 0.000 0.769 413 G HN 0.500 nan 8.290 nan 0.000 0.507 414 K N -0.802 119.547 120.400 -0.085 0.000 2.523 414 K HA 0.675 4.994 4.320 -0.001 0.000 0.257 414 K C -0.706 175.798 176.600 -0.159 0.000 0.932 414 K CA -0.854 55.359 56.287 -0.123 0.000 0.812 414 K CB 2.829 35.276 32.500 -0.088 0.000 1.326 414 K HN 0.322 nan 8.250 nan 0.000 0.433 415 L N 0.236 121.308 121.223 -0.252 0.000 2.388 415 L HA 0.561 4.901 4.340 -0.001 0.000 0.264 415 L C -0.928 175.781 176.870 -0.269 0.000 0.998 415 L CA -0.381 54.291 54.840 -0.281 0.000 0.817 415 L CB 2.524 44.313 42.059 -0.449 0.000 1.338 415 L HN 0.487 nan 8.230 nan 0.000 0.414 416 T N 3.103 117.546 114.554 -0.184 0.000 2.749 416 T HA 0.362 4.712 4.350 -0.001 0.000 0.295 416 T C -0.239 174.378 174.700 -0.138 0.000 0.936 416 T CA -0.180 61.839 62.100 -0.136 0.000 1.060 416 T CB 1.058 69.881 68.868 -0.075 0.000 0.904 416 T HN 0.355 nan 8.240 nan 0.000 0.500 417 V N 4.002 123.839 119.914 -0.128 0.000 2.333 417 V HA 0.210 4.330 4.120 -0.001 0.000 0.274 417 V C 0.495 176.579 176.094 -0.016 0.000 1.028 417 V CA -0.546 61.716 62.300 -0.063 0.000 0.851 417 V CB 1.299 33.094 31.823 -0.047 0.000 1.000 417 V HN 0.834 nan 8.190 nan 0.000 0.456 418 D N 4.032 124.436 120.400 0.006 0.000 3.072 418 D HA 0.353 4.993 4.640 -0.001 0.000 0.250 418 D C 1.340 177.662 176.300 0.036 0.000 1.304 418 D CA 0.665 54.675 54.000 0.016 0.000 0.861 418 D CB -0.297 40.511 40.800 0.013 0.000 1.062 418 D HN 0.821 nan 8.370 nan 0.000 0.481 419 G N 0.770 109.598 108.800 0.047 0.000 2.162 419 G HA2 -0.253 3.706 3.960 -0.001 0.000 0.260 419 G HA3 -0.253 3.706 3.960 -0.001 0.000 0.260 419 G C 0.194 175.146 174.900 0.086 0.000 0.976 419 G CA 0.140 45.279 45.100 0.066 0.000 0.655 419 G HN 0.431 nan 8.290 nan 0.000 0.533 420 Q N -0.721 119.132 119.800 0.089 0.000 2.456 420 Q HA 0.465 4.805 4.340 -0.001 0.000 0.283 420 Q C -2.887 173.188 176.000 0.125 0.000 1.084 420 Q CA -1.825 54.040 55.803 0.104 0.000 0.801 420 Q CB 2.321 31.110 28.738 0.084 0.000 1.434 420 Q HN 0.123 nan 8.270 nan 0.000 0.419 421 P HA 0.133 nan 4.420 nan 0.000 0.271 421 P C -0.793 176.621 177.300 0.190 0.000 1.218 421 P CA -0.176 63.038 63.100 0.189 0.000 0.780 421 P CB 0.565 32.377 31.700 0.187 0.000 0.901 422 V N 4.217 124.293 119.914 0.270 0.000 2.407 422 V HA 0.281 4.401 4.120 -0.001 0.000 0.291 422 V C -0.352 175.967 176.094 0.375 0.000 1.018 422 V CA -0.431 62.038 62.300 0.282 0.000 0.842 422 V CB 1.252 33.209 31.823 0.225 0.000 0.996 422 V HN 0.300 nan 8.190 nan 0.000 0.426 423 L N 6.741 128.124 121.223 0.267 0.000 2.298 423 L HA 0.613 4.952 4.340 -0.001 0.000 0.284 423 L C -0.403 176.613 176.870 0.244 0.000 1.013 423 L CA 0.160 55.141 54.840 0.236 0.000 0.824 423 L CB 1.422 43.579 42.059 0.163 0.000 1.221 423 L HN 0.474 nan 8.230 nan 0.000 0.418 424 I N 3.250 123.995 120.570 0.293 0.000 2.447 424 I HA 0.378 4.548 4.170 -0.001 0.000 0.287 424 I C -0.211 176.123 176.117 0.362 0.000 1.023 424 I CA -0.769 60.722 61.300 0.318 0.000 1.083 424 I CB 1.987 40.173 38.000 0.310 0.000 1.245 424 I HN 0.492 nan 8.210 nan 0.000 0.434 425 K N 7.138 127.704 120.400 0.277 0.000 2.183 425 K HA 0.554 4.874 4.320 -0.001 0.000 0.274 425 K C -1.606 175.165 176.600 0.284 0.000 1.009 425 K CA -0.290 56.097 56.287 0.168 0.000 0.888 425 K CB 1.016 33.564 32.500 0.080 0.000 1.078 425 K HN 0.538 nan 8.250 nan 0.000 0.459 426 Y N -0.413 119.950 120.300 0.104 0.000 2.670 426 Y HA 0.446 4.995 4.550 -0.001 0.000 0.334 426 Y C -0.915 175.040 175.900 0.091 0.000 1.185 426 Y CA -1.450 56.726 58.100 0.127 0.000 1.053 426 Y CB 0.292 38.841 38.460 0.148 0.000 1.298 426 Y HN 0.143 nan 8.280 nan 0.000 0.459 427 V N 0.000 120.058 119.914 0.241 0.000 2.409 427 V HA 0.000 4.120 4.120 -0.001 0.000 0.244 427 V CA 0.000 62.377 62.300 0.128 0.000 1.235 427 V CB 0.000 31.900 31.823 0.128 0.000 1.184 427 V HN 0.000 nan 8.190 nan 0.000 0.556