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 2amq_1_A DATA FIRST_RESID 3 DATA SEQUENCE FRKMAFPSGK VEGCMVQVTC GTTTLNGLWL DDTVYCPRHV ICTAEDMLNP DATA SEQUENCE NYEDLLIRKS NHSFLVQAGN VQLRVIGHSM QNCLLRLKVD TSNPKTPKYK DATA SEQUENCE FVRIQPGQTF SVLACYNGSP SGVYQCAMRP NHTIKGSFLN GSCGSVGFNI DATA SEQUENCE DYDCVSFCYM HHMELPTGVH AGTDLEGKFY GPFVDRQTAQ AAGTDTTITL DATA SEQUENCE NVLAWLYAAV INGDRWFLNR FTTTLNDFNL VAMKYNYEPL TQDHVDILGP DATA SEQUENCE LSAQTGIAVL DMCAALKELL QNGMNGRTIL GSTILEDEFT PFDVVRQCSG DATA SEQUENCE VTF 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 3 F HA 0.000 nan 4.527 nan 0.000 0.279 3 F C 0.000 175.870 175.800 0.117 0.000 0.967 3 F CA 0.000 58.011 58.000 0.018 0.000 1.383 3 F CB 0.000 38.953 39.000 -0.078 0.000 1.145 4 R N 2.519 122.999 120.500 -0.033 0.000 2.582 4 R HA 0.273 4.613 4.340 0.000 0.000 0.271 4 R C -0.068 176.299 176.300 0.112 0.000 1.078 4 R CA -0.819 55.314 56.100 0.055 0.000 1.127 4 R CB 0.932 31.232 30.300 0.000 0.000 1.038 4 R HN 0.500 nan 8.270 nan 0.000 0.500 5 K N 3.067 123.567 120.400 0.167 0.000 2.183 5 K HA 0.147 4.467 4.320 0.000 0.000 0.272 5 K C -0.224 176.322 176.600 -0.089 0.000 1.113 5 K CA 0.015 56.314 56.287 0.021 0.000 0.949 5 K CB 0.255 32.641 32.500 -0.190 0.000 1.365 5 K HN 0.415 nan 8.250 nan 0.000 0.420 6 M N 2.837 122.377 119.600 -0.101 0.000 2.211 6 M HA 0.228 4.709 4.480 0.000 0.000 0.356 6 M C 0.182 176.349 176.300 -0.221 0.000 1.216 6 M CA -0.343 54.871 55.300 -0.144 0.000 1.134 6 M CB 1.492 34.000 32.600 -0.153 0.000 1.564 6 M HN 0.524 nan 8.290 nan 0.000 0.463 7 A N 2.788 125.499 122.820 -0.181 0.000 2.269 7 A HA 0.763 5.083 4.320 0.000 0.000 0.319 7 A C -0.779 176.682 177.584 -0.205 0.000 1.110 7 A CA -0.623 51.288 52.037 -0.211 0.000 0.847 7 A CB 0.499 19.424 19.000 -0.124 0.000 1.161 7 A HN 0.672 nan 8.150 nan 0.000 0.497 8 F N 0.534 120.368 119.950 -0.193 0.000 2.459 8 F HA 0.338 4.865 4.527 0.000 0.000 0.346 8 F C -1.688 174.094 175.800 -0.030 0.000 1.128 8 F CA -1.193 56.698 58.000 -0.183 0.000 1.268 8 F CB 0.182 38.996 39.000 -0.309 0.000 1.161 8 F HN 0.284 nan 8.300 nan 0.000 0.583 9 P HA 0.004 nan 4.420 nan 0.000 0.263 9 P C 0.068 177.496 177.300 0.214 0.000 1.195 9 P CA 0.265 63.467 63.100 0.170 0.000 0.762 9 P CB 0.564 32.367 31.700 0.171 0.000 0.799 10 S N 1.443 117.264 115.700 0.201 0.000 2.575 10 S HA 0.071 4.541 4.470 0.000 0.000 0.215 10 S C 2.027 176.646 174.600 0.030 0.000 0.966 10 S CA 0.308 58.623 58.200 0.191 0.000 0.911 10 S CB -0.722 62.618 63.200 0.234 0.000 0.780 10 S HN 0.459 nan 8.310 nan 0.000 0.514 11 G N 2.863 111.685 108.800 0.038 0.000 2.513 11 G HA2 -0.261 3.699 3.960 0.000 0.000 0.219 11 G HA3 -0.261 3.699 3.960 0.000 0.000 0.219 11 G C 1.488 176.365 174.900 -0.038 0.000 1.160 11 G CA 0.925 46.030 45.100 0.009 0.000 0.767 11 G HN 0.568 nan 8.290 nan 0.000 0.571 12 K N -0.244 120.115 120.400 -0.069 0.000 2.152 12 K HA -0.019 4.301 4.320 0.000 0.000 0.206 12 K C 2.497 179.004 176.600 -0.155 0.000 1.048 12 K CA 1.121 57.344 56.287 -0.108 0.000 0.933 12 K CB -0.122 32.305 32.500 -0.123 0.000 0.721 12 K HN 0.312 nan 8.250 nan 0.000 0.447 13 V N 1.066 120.821 119.914 -0.265 0.000 2.725 13 V HA -0.111 4.009 4.120 0.000 0.000 0.247 13 V C 1.756 177.783 176.094 -0.112 0.000 1.058 13 V CA 1.237 63.387 62.300 -0.250 0.000 1.080 13 V CB -0.261 31.185 31.823 -0.627 0.000 0.713 13 V HN 0.264 nan 8.190 nan 0.000 0.465 14 E N 1.026 121.178 120.200 -0.080 0.000 2.160 14 E HA -0.176 4.174 4.350 0.000 0.000 0.195 14 E C 2.216 178.807 176.600 -0.015 0.000 0.991 14 E CA 1.303 57.690 56.400 -0.022 0.000 0.810 14 E CB -0.377 29.324 29.700 0.002 0.000 0.742 14 E HN 0.638 nan 8.360 nan 0.000 0.466 15 G N -0.223 108.555 108.800 -0.037 0.000 2.679 15 G HA2 -0.174 3.786 3.960 0.000 0.000 0.212 15 G HA3 -0.174 3.786 3.960 0.000 0.000 0.212 15 G C 1.162 176.025 174.900 -0.061 0.000 1.137 15 G CA 0.415 45.488 45.100 -0.045 0.000 0.787 15 G HN 0.287 nan 8.290 nan 0.000 0.534 16 C N 0.623 119.896 119.300 -0.045 0.000 3.183 16 C HA 0.457 4.917 4.460 0.000 0.000 0.285 16 C C 0.463 175.480 174.990 0.045 0.000 1.313 16 C CA -0.882 58.113 59.018 -0.037 0.000 1.711 16 C CB -0.797 26.887 27.740 -0.092 0.000 2.135 16 C HN 0.227 nan 8.230 nan 0.000 0.651 17 M N 2.412 122.038 119.600 0.044 0.000 2.180 17 M HA 0.503 4.984 4.480 0.000 0.000 0.358 17 M C -0.113 176.242 176.300 0.091 0.000 1.233 17 M CA 0.106 55.434 55.300 0.046 0.000 1.114 17 M CB 0.644 33.255 32.600 0.018 0.000 1.594 17 M HN 0.189 nan 8.290 nan 0.000 0.467 18 V N 1.105 121.055 119.914 0.060 0.000 3.160 18 V HA 0.645 4.766 4.120 0.000 0.000 0.310 18 V C -0.864 175.220 176.094 -0.016 0.000 1.181 18 V CA -1.062 61.256 62.300 0.029 0.000 1.047 18 V CB 2.064 33.873 31.823 -0.024 0.000 1.068 18 V HN 0.873 nan 8.190 nan 0.000 0.441 19 Q N 0.859 120.642 119.800 -0.027 0.000 2.271 19 Q HA 0.709 5.049 4.340 0.000 0.000 0.258 19 Q C -1.736 174.237 176.000 -0.045 0.000 0.936 19 Q CA -0.575 55.214 55.803 -0.024 0.000 0.909 19 Q CB 1.985 30.721 28.738 -0.002 0.000 1.253 19 Q HN 0.784 nan 8.270 nan 0.000 0.440 20 V N 3.751 123.641 119.914 -0.040 0.000 2.444 20 V HA 0.436 4.556 4.120 0.000 0.000 0.294 20 V C -0.530 175.565 176.094 0.002 0.000 1.022 20 V CA -0.553 61.728 62.300 -0.031 0.000 0.850 20 V CB 1.889 33.680 31.823 -0.054 0.000 0.992 20 V HN 0.853 nan 8.190 nan 0.000 0.426 21 T N 3.597 118.161 114.554 0.017 0.000 2.824 21 T HA 0.385 4.736 4.350 0.000 0.000 0.282 21 T C -0.768 173.930 174.700 -0.003 0.000 0.993 21 T CA -0.333 61.773 62.100 0.009 0.000 0.967 21 T CB 1.333 70.198 68.868 -0.005 0.000 0.960 21 T HN 0.764 nan 8.240 nan 0.000 0.441 22 C N 3.992 123.275 119.300 -0.029 0.000 2.344 22 C HA 0.748 5.208 4.460 0.000 0.000 0.326 22 C C 1.383 176.309 174.990 -0.107 0.000 1.201 22 C CA 0.877 59.815 59.018 -0.133 0.000 1.410 22 C CB -1.203 26.451 27.740 -0.145 0.000 2.070 22 C HN 1.244 nan 8.230 nan 0.000 0.445 23 G N 5.107 113.834 108.800 -0.122 0.000 2.574 23 G HA2 -0.329 3.631 3.960 0.000 0.000 0.301 23 G HA3 -0.329 3.631 3.960 0.000 0.000 0.301 23 G C 1.040 175.913 174.900 -0.045 0.000 1.166 23 G CA 0.982 46.032 45.100 -0.082 0.000 0.971 23 G HN 1.179 nan 8.290 nan 0.000 0.542 24 T N 1.040 115.578 114.554 -0.026 0.000 3.040 24 T HA 0.414 4.764 4.350 0.000 0.000 0.250 24 T C 0.802 175.507 174.700 0.009 0.000 1.058 24 T CA 1.609 63.705 62.100 -0.007 0.000 0.988 24 T CB -0.256 68.610 68.868 -0.003 0.000 0.993 24 T HN 0.655 nan 8.240 nan 0.000 0.519 25 T N 2.373 116.933 114.554 0.010 0.000 2.733 25 T HA 0.481 4.831 4.350 0.000 0.000 0.294 25 T C -0.421 174.296 174.700 0.028 0.000 0.956 25 T CA -0.272 61.849 62.100 0.034 0.000 0.987 25 T CB 1.345 70.246 68.868 0.055 0.000 0.920 25 T HN 0.033 nan 8.240 nan 0.000 0.470 26 T N 4.958 119.535 114.554 0.039 0.000 2.841 26 T HA 0.717 5.068 4.350 0.000 0.000 0.283 26 T C -0.586 174.137 174.700 0.038 0.000 1.000 26 T CA -0.699 61.420 62.100 0.032 0.000 0.977 26 T CB 0.883 69.772 68.868 0.034 0.000 0.979 26 T HN 0.497 nan 8.240 nan 0.000 0.446 27 L N 0.798 122.025 121.223 0.007 0.000 2.656 27 L HA 0.727 5.067 4.340 0.000 0.000 0.252 27 L C -0.892 175.954 176.870 -0.041 0.000 1.129 27 L CA -1.193 53.640 54.840 -0.011 0.000 0.962 27 L CB 0.539 42.566 42.059 -0.054 0.000 1.565 27 L HN 0.290 nan 8.230 nan 0.000 0.389 28 N N -0.318 118.338 118.700 -0.073 0.000 2.492 28 N HA 0.704 5.444 4.740 0.000 0.000 0.289 28 N C -0.540 174.907 175.510 -0.105 0.000 1.133 28 N CA 0.077 53.080 53.050 -0.078 0.000 0.961 28 N CB 1.840 40.276 38.487 -0.084 0.000 1.186 28 N HN 0.994 nan 8.380 nan 0.000 0.493 29 G N 0.089 108.838 108.800 -0.084 0.000 2.574 29 G HA2 0.497 4.458 3.960 0.000 0.000 0.299 29 G HA3 0.497 4.458 3.960 0.000 0.000 0.299 29 G C -1.289 173.578 174.900 -0.054 0.000 1.298 29 G CA -0.499 44.547 45.100 -0.090 0.000 0.952 29 G HN 0.379 nan 8.290 nan 0.000 0.477 30 L N 1.659 122.856 121.223 -0.043 0.000 2.276 30 L HA 0.453 4.793 4.340 0.000 0.000 0.286 30 L C -1.388 175.551 176.870 0.115 0.000 1.024 30 L CA -0.775 54.032 54.840 -0.055 0.000 0.826 30 L CB 1.204 43.123 42.059 -0.232 0.000 1.211 30 L HN 0.660 nan 8.230 nan 0.000 0.422 31 W N 8.214 129.442 121.300 -0.119 0.000 2.278 31 W HA 0.511 5.171 4.660 0.000 0.000 0.317 31 W C -1.696 174.762 176.519 -0.102 0.000 1.030 31 W CA -1.167 56.123 57.345 -0.091 0.000 1.334 31 W CB 0.566 29.976 29.460 -0.084 0.000 1.215 31 W HN 0.283 nan 8.180 nan 0.000 0.405 32 L N 7.979 129.272 121.223 0.116 0.000 2.356 32 L HA 0.289 4.629 4.340 0.000 0.000 0.277 32 L C 0.513 177.407 176.870 0.041 0.000 0.996 32 L CA -0.817 53.960 54.840 -0.105 0.000 0.822 32 L CB 1.631 43.533 42.059 -0.262 0.000 1.256 32 L HN 0.402 nan 8.230 nan 0.000 0.413 33 D N 1.812 122.177 120.400 -0.057 0.000 3.287 33 D HA -0.272 4.368 4.640 0.000 0.000 0.177 33 D C 0.281 176.672 176.300 0.151 0.000 1.205 33 D CA 2.047 56.063 54.000 0.027 0.000 1.054 33 D CB -0.183 40.680 40.800 0.103 0.000 0.550 33 D HN 0.939 nan 8.370 nan 0.000 0.595 34 D N 0.488 120.987 120.400 0.166 0.000 2.706 34 D HA 0.191 4.831 4.640 0.000 0.000 0.236 34 D C -0.401 175.963 176.300 0.106 0.000 1.231 34 D CA -0.009 54.112 54.000 0.201 0.000 0.828 34 D CB -0.250 40.615 40.800 0.109 0.000 1.015 34 D HN 0.131 nan 8.370 nan 0.000 0.484 35 T N -0.765 113.861 114.554 0.121 0.000 2.893 35 T HA 0.479 4.829 4.350 0.000 0.000 0.293 35 T C -0.634 173.983 174.700 -0.137 0.000 1.027 35 T CA -0.680 61.348 62.100 -0.120 0.000 0.988 35 T CB 2.441 71.150 68.868 -0.265 0.000 1.043 35 T HN -0.114 nan 8.240 nan 0.000 0.461 36 V N 3.384 123.093 119.914 -0.340 0.000 2.409 36 V HA 0.456 4.576 4.120 0.000 0.000 0.291 36 V C -1.310 174.533 176.094 -0.419 0.000 1.020 36 V CA -0.895 61.244 62.300 -0.269 0.000 0.848 36 V CB 0.840 32.487 31.823 -0.293 0.000 0.990 36 V HN 0.828 nan 8.190 nan 0.000 0.430 37 Y N 3.827 124.045 120.300 -0.135 0.000 2.342 37 Y HA 0.694 5.245 4.550 0.000 0.000 0.334 37 Y C 0.499 176.270 175.900 -0.215 0.000 1.067 37 Y CA -0.557 57.438 58.100 -0.175 0.000 1.128 37 Y CB 1.739 40.080 38.460 -0.199 0.000 1.200 37 Y HN 0.863 nan 8.280 nan 0.000 0.464 38 C N 1.506 120.743 119.300 -0.104 0.000 3.288 38 C HA 0.680 5.140 4.460 0.000 0.000 0.318 38 C C -3.083 171.758 174.990 -0.249 0.000 1.356 38 C CA -2.826 56.077 59.018 -0.192 0.000 1.359 38 C CB 1.744 29.370 27.740 -0.190 0.000 1.688 38 C HN 0.513 nan 8.230 nan 0.000 0.467 39 P HA 0.246 nan 4.420 nan 0.000 0.268 39 P C 0.743 177.845 177.300 -0.329 0.000 1.204 39 P CA -0.011 62.783 63.100 -0.510 0.000 0.768 39 P CB 0.495 31.610 31.700 -0.975 0.000 0.842 40 R N 4.121 124.525 120.500 -0.160 0.000 2.152 40 R HA -0.185 4.156 4.340 0.000 0.000 0.232 40 R C 1.724 178.050 176.300 0.044 0.000 1.117 40 R CA 1.406 57.450 56.100 -0.094 0.000 0.981 40 R CB -1.161 29.027 30.300 -0.187 0.000 0.870 40 R HN 0.618 nan 8.270 nan 0.000 0.451 41 H N 0.405 119.536 119.070 0.102 0.000 2.566 41 H HA -0.009 4.547 4.556 0.000 0.000 0.285 41 H C 1.497 176.926 175.328 0.169 0.000 1.041 41 H CA 0.874 57.089 56.048 0.278 0.000 1.207 41 H CB -0.047 29.865 29.762 0.250 0.000 1.353 41 H HN 0.198 nan 8.280 nan 0.000 0.604 42 V N 2.215 122.104 119.914 -0.042 0.000 2.970 42 V HA -0.127 3.993 4.120 0.000 0.000 0.260 42 V C 2.180 178.336 176.094 0.102 0.000 1.100 42 V CA 1.069 63.373 62.300 0.007 0.000 1.122 42 V CB -0.629 31.170 31.823 -0.040 0.000 0.721 42 V HN 0.634 nan 8.190 nan 0.000 0.483 43 I N -2.668 117.998 120.570 0.160 0.000 3.793 43 I HA 0.211 4.381 4.170 0.000 0.000 0.315 43 I C 0.724 176.896 176.117 0.091 0.000 1.275 43 I CA -0.298 61.072 61.300 0.117 0.000 1.214 43 I CB -0.821 37.282 38.000 0.173 0.000 1.018 43 I HN 0.132 nan 8.210 nan 0.000 0.439 44 C N 2.121 121.502 119.300 0.135 0.000 2.398 44 C HA 0.573 5.033 4.460 0.000 0.000 0.364 44 C C 1.399 176.425 174.990 0.061 0.000 1.219 44 C CA -0.054 59.018 59.018 0.090 0.000 2.312 44 C CB 1.246 29.069 27.740 0.139 0.000 2.428 44 C HN 0.634 nan 8.230 nan 0.000 0.564 45 T N -0.184 114.385 114.554 0.025 0.000 2.893 45 T HA 0.585 4.935 4.350 0.000 0.000 0.281 45 T C 1.176 175.888 174.700 0.019 0.000 1.027 45 T CA 0.146 62.255 62.100 0.016 0.000 0.953 45 T CB 0.617 69.483 68.868 -0.003 0.000 1.434 45 T HN 0.737 nan 8.240 nan 0.000 0.597 46 A N 1.337 124.165 122.820 0.012 0.000 1.837 46 A HA -0.100 4.220 4.320 0.000 0.000 0.216 46 A C 2.088 179.675 177.584 0.005 0.000 1.210 46 A CA 1.863 53.907 52.037 0.012 0.000 0.632 46 A CB -1.212 17.793 19.000 0.008 0.000 0.843 46 A HN 0.968 nan 8.150 nan 0.000 0.448 47 E N 0.274 120.472 120.200 -0.003 0.000 2.512 47 E HA -0.062 4.289 4.350 0.000 0.000 0.195 47 E C -0.317 176.273 176.600 -0.017 0.000 1.083 47 E CA 0.963 57.358 56.400 -0.009 0.000 0.873 47 E CB -0.416 29.279 29.700 -0.010 0.000 0.897 47 E HN 0.478 nan 8.360 nan 0.000 0.514 48 D N 0.158 120.546 120.400 -0.019 0.000 2.587 48 D HA 0.241 4.881 4.640 0.000 0.000 0.233 48 D C 0.512 176.783 176.300 -0.049 0.000 1.213 48 D CA 0.039 54.016 54.000 -0.039 0.000 0.827 48 D CB -0.082 40.694 40.800 -0.041 0.000 1.006 48 D HN 0.112 nan 8.370 nan 0.000 0.490 49 M N -0.541 119.042 119.600 -0.029 0.000 2.300 49 M HA 0.111 4.591 4.480 0.000 0.000 0.313 49 M C 1.200 177.489 176.300 -0.018 0.000 0.988 49 M CA -0.160 55.129 55.300 -0.019 0.000 1.012 49 M CB 0.893 33.494 32.600 0.001 0.000 1.586 49 M HN 0.076 nan 8.290 nan 0.000 0.562 50 L N 1.380 122.588 121.223 -0.024 0.000 2.046 50 L HA 0.029 4.369 4.340 0.000 0.000 0.208 50 L C 0.501 177.361 176.870 -0.018 0.000 1.077 50 L CA 2.010 56.840 54.840 -0.017 0.000 0.747 50 L CB -0.077 41.972 42.059 -0.017 0.000 0.896 50 L HN 0.405 nan 8.230 nan 0.000 0.432 51 N N -0.189 118.487 118.700 -0.040 0.000 2.946 51 N HA 0.187 4.927 4.740 0.000 0.000 0.213 51 N C -2.769 172.678 175.510 -0.105 0.000 1.440 51 N CA -0.808 52.216 53.050 -0.044 0.000 0.745 51 N CB 0.817 39.288 38.487 -0.026 0.000 1.471 51 N HN 0.085 nan 8.380 nan 0.000 0.569 52 P HA 0.132 nan 4.420 nan 0.000 0.279 52 P C -1.120 175.936 177.300 -0.407 0.000 1.239 52 P CA -0.334 62.538 63.100 -0.381 0.000 0.789 52 P CB 1.023 32.329 31.700 -0.658 0.000 0.933 53 N N 2.307 120.853 118.700 -0.257 0.000 2.767 53 N HA 0.049 4.789 4.740 0.000 0.000 0.238 53 N C 0.759 176.204 175.510 -0.108 0.000 1.083 53 N CA -0.271 52.709 53.050 -0.117 0.000 0.964 53 N CB -0.155 38.304 38.487 -0.046 0.000 1.252 53 N HN 0.281 nan 8.380 nan 0.000 0.512 54 Y N 1.946 122.277 120.300 0.051 0.000 2.114 54 Y HA -0.268 4.282 4.550 0.000 0.000 0.282 54 Y C 1.780 177.715 175.900 0.060 0.000 1.165 54 Y CA 1.549 59.687 58.100 0.063 0.000 1.148 54 Y CB 0.150 38.655 38.460 0.075 0.000 0.972 54 Y HN 0.475 nan 8.280 nan 0.000 0.504 55 E N 0.053 120.372 120.200 0.199 0.000 2.070 55 E HA -0.212 4.138 4.350 0.000 0.000 0.197 55 E C 1.726 178.381 176.600 0.092 0.000 1.004 55 E CA 1.746 58.222 56.400 0.127 0.000 0.805 55 E CB -0.369 29.386 29.700 0.092 0.000 0.744 55 E HN 0.443 nan 8.360 nan 0.000 0.451 56 D N -0.241 120.196 120.400 0.063 0.000 2.224 56 D HA -0.038 4.602 4.640 0.000 0.000 0.205 56 D C 1.853 178.176 176.300 0.040 0.000 0.965 56 D CA 0.509 54.534 54.000 0.040 0.000 0.852 56 D CB 0.129 40.940 40.800 0.018 0.000 0.947 56 D HN 0.165 nan 8.370 nan 0.000 0.494 57 L N 0.291 121.539 121.223 0.042 0.000 2.156 57 L HA -0.120 4.221 4.340 0.000 0.000 0.208 57 L C 2.296 179.214 176.870 0.079 0.000 1.095 57 L CA 0.215 55.077 54.840 0.037 0.000 0.770 57 L CB -0.020 42.046 42.059 0.012 0.000 0.914 57 L HN 0.049 nan 8.230 nan 0.000 0.439 58 L N -0.099 121.202 121.223 0.130 0.000 2.109 58 L HA -0.118 4.222 4.340 0.000 0.000 0.207 58 L C 2.252 179.223 176.870 0.168 0.000 1.086 58 L CA 1.501 56.449 54.840 0.180 0.000 0.760 58 L CB -0.262 41.928 42.059 0.218 0.000 0.910 58 L HN 0.072 nan 8.230 nan 0.000 0.437 59 I N -0.372 120.271 120.570 0.122 0.000 2.145 59 I HA -0.381 3.789 4.170 0.000 0.000 0.244 59 I C 2.016 178.185 176.117 0.088 0.000 1.075 59 I CA 1.433 62.795 61.300 0.102 0.000 1.332 59 I CB -0.259 37.779 38.000 0.064 0.000 1.033 59 I HN 0.234 nan 8.210 nan 0.000 0.410 60 R N 0.577 121.111 120.500 0.056 0.000 2.346 60 R HA 0.006 4.346 4.340 0.000 0.000 0.199 60 R C -0.053 176.247 176.300 0.001 0.000 1.015 60 R CA 0.423 56.538 56.100 0.024 0.000 1.058 60 R CB -0.028 30.274 30.300 0.004 0.000 0.921 60 R HN 0.160 nan 8.270 nan 0.000 0.475 61 K N 0.285 120.700 120.400 0.024 0.000 2.221 61 K HA 0.367 4.687 4.320 0.000 0.000 0.243 61 K C -0.105 176.484 176.600 -0.018 0.000 0.968 61 K CA -0.462 55.783 56.287 -0.070 0.000 0.846 61 K CB 2.094 34.515 32.500 -0.132 0.000 1.141 61 K HN -0.005 nan 8.250 nan 0.000 0.434 62 S N -0.288 115.337 115.700 -0.125 0.000 2.661 62 S HA 0.342 4.812 4.470 0.000 0.000 0.285 62 S C 0.523 175.031 174.600 -0.153 0.000 1.138 62 S CA -0.750 57.437 58.200 -0.023 0.000 0.855 62 S CB 1.130 64.381 63.200 0.085 0.000 1.136 62 S HN 0.433 nan 8.310 nan 0.000 0.484 63 N N 1.171 119.827 118.700 -0.075 0.000 2.137 63 N HA -0.155 4.585 4.740 0.000 0.000 0.190 63 N C 1.301 176.738 175.510 -0.122 0.000 1.017 63 N CA 1.670 54.675 53.050 -0.074 0.000 0.859 63 N CB -0.825 37.559 38.487 -0.172 0.000 1.002 63 N HN 0.658 nan 8.380 nan 0.000 0.428 64 H N 0.064 119.137 119.070 0.004 0.000 2.521 64 H HA 0.128 4.684 4.556 0.000 0.000 0.286 64 H C 1.609 176.867 175.328 -0.117 0.000 1.034 64 H CA 0.506 56.532 56.048 -0.037 0.000 1.278 64 H CB 0.011 29.750 29.762 -0.038 0.000 1.386 64 H HN 0.168 nan 8.280 nan 0.000 0.567 65 S N 0.219 115.817 115.700 -0.171 0.000 2.453 65 S HA -0.016 4.454 4.470 0.000 0.000 0.231 65 S C 0.264 174.502 174.600 -0.603 0.000 1.005 65 S CA 0.448 58.378 58.200 -0.451 0.000 0.949 65 S CB -0.107 62.639 63.200 -0.756 0.000 0.774 65 S HN 0.118 nan 8.310 nan 0.000 0.510 66 F N 1.304 121.178 119.950 -0.127 0.000 2.427 66 F HA 0.546 5.073 4.527 0.000 0.000 0.346 66 F C -0.312 175.425 175.800 -0.105 0.000 1.120 66 F CA -1.239 56.686 58.000 -0.124 0.000 1.033 66 F CB 0.973 39.876 39.000 -0.160 0.000 1.126 66 F HN -0.088 nan 8.300 nan 0.000 0.462 67 L N 5.284 126.543 121.223 0.060 0.000 2.280 67 L HA 0.693 5.033 4.340 0.000 0.000 0.287 67 L C -1.190 175.671 176.870 -0.016 0.000 1.023 67 L CA -0.557 54.287 54.840 0.006 0.000 0.819 67 L CB 1.115 43.166 42.059 -0.014 0.000 1.212 67 L HN 0.375 nan 8.230 nan 0.000 0.420 68 V N 5.638 125.511 119.914 -0.067 0.000 2.384 68 V HA 0.519 4.639 4.120 0.000 0.000 0.287 68 V C -0.275 175.730 176.094 -0.147 0.000 1.020 68 V CA -0.509 61.711 62.300 -0.133 0.000 0.850 68 V CB 1.325 33.007 31.823 -0.235 0.000 0.987 68 V HN 0.786 nan 8.190 nan 0.000 0.436 69 Q N 3.150 122.883 119.800 -0.112 0.000 2.353 69 Q HA 0.815 5.155 4.340 0.000 0.000 0.268 69 Q C -0.629 175.329 176.000 -0.071 0.000 1.045 69 Q CA -0.732 55.020 55.803 -0.086 0.000 0.811 69 Q CB 2.880 31.595 28.738 -0.038 0.000 1.305 69 Q HN 0.816 nan 8.270 nan 0.000 0.447 70 A N 1.585 124.377 122.820 -0.047 0.000 2.311 70 A HA 0.750 5.070 4.320 0.000 0.000 0.306 70 A C 0.595 178.215 177.584 0.060 0.000 1.189 70 A CA 0.268 52.331 52.037 0.043 0.000 0.791 70 A CB 0.588 19.665 19.000 0.128 0.000 1.172 70 A HN 0.915 nan 8.150 nan 0.000 0.481 71 G N 2.549 111.385 108.800 0.061 0.000 2.602 71 G HA2 -0.378 3.582 3.960 0.000 0.000 0.310 71 G HA3 -0.378 3.582 3.960 0.000 0.000 0.310 71 G C 0.769 175.689 174.900 0.034 0.000 1.183 71 G CA 1.068 46.199 45.100 0.052 0.000 0.979 71 G HN 1.235 nan 8.290 nan 0.000 0.545 72 N N -0.273 118.446 118.700 0.032 0.000 2.187 72 N HA 0.388 5.128 4.740 0.000 0.000 0.212 72 N C 0.037 175.555 175.510 0.014 0.000 1.152 72 N CA 0.618 53.681 53.050 0.021 0.000 0.872 72 N CB 0.625 39.125 38.487 0.022 0.000 1.025 72 N HN 0.492 nan 8.380 nan 0.000 0.514 73 V N 1.163 121.087 119.914 0.016 0.000 2.539 73 V HA 0.320 4.440 4.120 0.000 0.000 0.292 73 V C 0.179 176.258 176.094 -0.026 0.000 1.045 73 V CA -0.777 61.526 62.300 0.006 0.000 0.945 73 V CB 1.721 33.560 31.823 0.027 0.000 0.993 73 V HN 0.161 nan 8.190 nan 0.000 0.464 74 Q N 3.278 123.059 119.800 -0.033 0.000 2.256 74 Q HA 0.484 4.824 4.340 0.000 0.000 0.254 74 Q C -1.183 174.761 176.000 -0.093 0.000 0.916 74 Q CA -0.434 55.333 55.803 -0.060 0.000 0.932 74 Q CB 1.257 29.973 28.738 -0.037 0.000 1.207 74 Q HN 0.666 nan 8.270 nan 0.000 0.426 75 L N 4.817 125.940 121.223 -0.166 0.000 2.264 75 L HA 0.412 4.752 4.340 0.000 0.000 0.289 75 L C 0.003 176.767 176.870 -0.177 0.000 1.044 75 L CA -0.447 54.249 54.840 -0.241 0.000 0.807 75 L CB 1.054 42.816 42.059 -0.495 0.000 1.192 75 L HN 0.646 nan 8.230 nan 0.000 0.425 76 R N 3.789 124.216 120.500 -0.122 0.000 2.370 76 R HA 0.255 4.595 4.340 0.000 0.000 0.309 76 R C -1.129 175.106 176.300 -0.107 0.000 1.059 76 R CA -0.488 55.562 56.100 -0.083 0.000 0.981 76 R CB 0.736 31.012 30.300 -0.041 0.000 0.972 76 R HN 0.397 nan 8.270 nan 0.000 0.437 77 V N 8.175 128.027 119.914 -0.103 0.000 2.408 77 V HA 0.095 4.215 4.120 0.000 0.000 0.267 77 V C 1.171 177.202 176.094 -0.105 0.000 1.047 77 V CA -0.111 62.118 62.300 -0.117 0.000 0.937 77 V CB 0.984 32.752 31.823 -0.090 0.000 0.999 77 V HN 0.818 nan 8.190 nan 0.000 0.472 78 I N 1.790 122.307 120.570 -0.089 0.000 4.025 78 I HA 0.723 4.893 4.170 0.000 0.000 0.336 78 I C 0.592 176.681 176.117 -0.047 0.000 1.390 78 I CA -0.059 61.200 61.300 -0.068 0.000 1.099 78 I CB 0.613 38.584 38.000 -0.048 0.000 1.049 78 I HN 0.600 nan 8.210 nan 0.000 0.394 79 G N 1.536 110.310 108.800 -0.042 0.000 2.632 79 G HA2 0.554 4.514 3.960 0.000 0.000 0.292 79 G HA3 0.554 4.514 3.960 0.000 0.000 0.292 79 G C -1.794 173.100 174.900 -0.010 0.000 1.465 79 G CA -0.450 44.631 45.100 -0.031 0.000 0.824 79 G HN 0.487 nan 8.290 nan 0.000 0.509 80 H N -1.549 117.429 119.070 -0.153 0.000 3.129 80 H HA 0.768 5.324 4.556 0.000 0.000 0.342 80 H C -1.136 174.113 175.328 -0.130 0.000 1.092 80 H CA -0.401 55.517 56.048 -0.217 0.000 1.310 80 H CB 1.334 30.926 29.762 -0.283 0.000 1.932 80 H HN 1.177 nan 8.280 nan 0.000 0.507 81 S N 3.509 119.123 115.700 -0.143 0.000 2.579 81 S HA 0.544 5.014 4.470 0.000 0.000 0.272 81 S C -0.669 173.892 174.600 -0.065 0.000 1.141 81 S CA -1.089 57.036 58.200 -0.125 0.000 0.843 81 S CB 2.719 65.849 63.200 -0.117 0.000 1.122 81 S HN 0.764 nan 8.310 nan 0.000 0.468 82 M N 2.086 121.668 119.600 -0.030 0.000 2.336 82 M HA 0.475 4.956 4.480 0.000 0.000 0.342 82 M C -1.071 175.217 176.300 -0.019 0.000 1.128 82 M CA -0.272 55.018 55.300 -0.017 0.000 1.016 82 M CB 1.645 34.257 32.600 0.020 0.000 1.665 82 M HN 0.913 nan 8.290 nan 0.000 0.445 83 Q N 4.542 124.329 119.800 -0.022 0.000 2.394 83 Q HA 0.338 4.679 4.340 0.000 0.000 0.261 83 Q C -0.570 175.408 176.000 -0.036 0.000 1.023 83 Q CA -0.169 55.626 55.803 -0.012 0.000 0.720 83 Q CB 0.685 29.435 28.738 0.020 0.000 1.241 83 Q HN 1.124 nan 8.270 nan 0.000 0.483 84 N N 0.914 119.592 118.700 -0.037 0.000 1.293 84 N HA -0.340 4.400 4.740 0.000 0.000 0.140 84 N C -0.095 175.361 175.510 -0.090 0.000 0.753 84 N CA 1.998 55.016 53.050 -0.054 0.000 0.979 84 N CB -1.184 37.260 38.487 -0.071 0.000 1.228 84 N HN 0.660 nan 8.380 nan 0.000 0.509 85 C N 1.199 120.422 119.300 -0.129 0.000 2.625 85 C HA 0.388 4.849 4.460 0.000 0.000 0.285 85 C C 0.365 175.303 174.990 -0.087 0.000 1.279 85 C CA -0.350 58.571 59.018 -0.163 0.000 1.698 85 C CB -1.945 25.647 27.740 -0.246 0.000 1.821 85 C HN 0.156 nan 8.230 nan 0.000 0.600 86 L N -0.068 121.107 121.223 -0.080 0.000 2.303 86 L HA 0.636 4.976 4.340 0.000 0.000 0.266 86 L C -0.404 176.425 176.870 -0.067 0.000 1.011 86 L CA -0.694 54.111 54.840 -0.058 0.000 0.818 86 L CB 1.067 43.109 42.059 -0.028 0.000 1.326 86 L HN -0.079 nan 8.230 nan 0.000 0.435 87 L N 1.256 122.422 121.223 -0.095 0.000 2.334 87 L HA 0.543 4.883 4.340 0.000 0.000 0.276 87 L C -0.435 176.323 176.870 -0.187 0.000 1.014 87 L CA -0.625 54.134 54.840 -0.135 0.000 0.815 87 L CB 1.923 43.868 42.059 -0.189 0.000 1.268 87 L HN 0.536 nan 8.230 nan 0.000 0.428 88 R N 4.143 124.516 120.500 -0.212 0.000 2.310 88 R HA 0.511 4.851 4.340 0.000 0.000 0.316 88 R C -1.195 174.911 176.300 -0.324 0.000 1.004 88 R CA -0.575 55.332 56.100 -0.320 0.000 0.900 88 R CB 1.195 31.360 30.300 -0.225 0.000 1.152 88 R HN 0.485 nan 8.270 nan 0.000 0.513 89 L N 3.637 124.622 121.223 -0.396 0.000 2.276 89 L HA 0.390 4.730 4.340 0.000 0.000 0.286 89 L C 0.261 176.959 176.870 -0.287 0.000 1.061 89 L CA -0.814 53.807 54.840 -0.365 0.000 0.807 89 L CB 0.782 42.571 42.059 -0.450 0.000 1.177 89 L HN 0.188 nan 8.230 nan 0.000 0.429 90 K N 3.648 123.927 120.400 -0.202 0.000 2.201 90 K HA 0.491 4.811 4.320 0.000 0.000 0.278 90 K C -0.343 176.177 176.600 -0.134 0.000 1.027 90 K CA -0.373 55.828 56.287 -0.143 0.000 0.909 90 K CB 2.130 34.571 32.500 -0.098 0.000 1.062 90 K HN 0.452 nan 8.250 nan 0.000 0.465 91 V N -1.164 118.682 119.914 -0.113 0.000 2.994 91 V HA 0.354 4.474 4.120 0.000 0.000 0.318 91 V C 0.728 176.799 176.094 -0.039 0.000 1.085 91 V CA -0.834 61.394 62.300 -0.120 0.000 0.998 91 V CB 1.675 33.359 31.823 -0.232 0.000 1.063 91 V HN 0.709 nan 8.190 nan 0.000 0.447 92 D N -0.553 119.826 120.400 -0.034 0.000 2.328 92 D HA 0.090 4.730 4.640 0.000 0.000 0.226 92 D C 0.359 176.690 176.300 0.053 0.000 1.066 92 D CA 0.093 54.097 54.000 0.006 0.000 0.861 92 D CB 0.040 40.838 40.800 -0.003 0.000 0.912 92 D HN 0.621 nan 8.370 nan 0.000 0.521 93 T N -0.121 114.496 114.554 0.106 0.000 2.879 93 T HA 0.298 4.648 4.350 0.000 0.000 0.290 93 T C -0.834 174.090 174.700 0.374 0.000 0.993 93 T CA -0.721 61.508 62.100 0.214 0.000 0.975 93 T CB 1.817 70.843 68.868 0.264 0.000 0.981 93 T HN -0.028 nan 8.240 nan 0.000 0.439 94 S N 2.991 118.827 115.700 0.227 0.000 2.528 94 S HA 0.190 4.660 4.470 0.000 0.000 0.277 94 S C 0.394 174.979 174.600 -0.025 0.000 1.297 94 S CA -0.655 57.635 58.200 0.150 0.000 1.052 94 S CB 0.011 63.240 63.200 0.048 0.000 0.917 94 S HN 0.636 nan 8.310 nan 0.000 0.492 95 N N 5.357 123.777 118.700 -0.466 0.000 2.434 95 N HA 0.148 4.888 4.740 0.000 0.000 0.268 95 N C -1.907 173.249 175.510 -0.589 0.000 1.256 95 N CA -1.602 50.684 53.050 -1.274 0.000 0.914 95 N CB 1.046 38.271 38.487 -2.103 0.000 1.088 95 N HN 0.353 nan 8.380 nan 0.000 0.478 96 P HA -0.044 nan 4.420 nan 0.000 0.230 96 P C -0.039 177.141 177.300 -0.200 0.000 1.158 96 P CA 1.265 64.235 63.100 -0.216 0.000 0.769 96 P CB 0.262 31.881 31.700 -0.134 0.000 0.807 97 K N -1.518 118.713 120.400 -0.281 0.000 2.399 97 K HA 0.148 4.468 4.320 0.000 0.000 0.204 97 K C 0.028 176.520 176.600 -0.181 0.000 1.023 97 K CA 0.012 56.183 56.287 -0.193 0.000 1.127 97 K CB 0.044 32.439 32.500 -0.176 0.000 0.856 97 K HN 0.001 nan 8.250 nan 0.000 0.514 98 T N 4.781 119.206 114.554 -0.215 0.000 2.831 98 T HA 0.034 4.385 4.350 0.000 0.000 0.291 98 T C -1.877 172.809 174.700 -0.023 0.000 0.981 98 T CA -0.638 61.379 62.100 -0.138 0.000 1.174 98 T CB 0.298 69.102 68.868 -0.107 0.000 0.929 98 T HN 0.178 nan 8.240 nan 0.000 0.532 99 P HA 0.333 nan 4.420 nan 0.000 0.283 99 P C -0.387 177.020 177.300 0.177 0.000 1.271 99 P CA -0.977 62.158 63.100 0.060 0.000 0.841 99 P CB 1.036 32.745 31.700 0.015 0.000 1.122 100 K N 1.165 121.630 120.400 0.108 0.000 2.436 100 K HA 0.138 4.459 4.320 0.000 0.000 0.275 100 K C -0.725 175.969 176.600 0.158 0.000 0.999 100 K CA 0.209 56.546 56.287 0.084 0.000 0.980 100 K CB -0.077 32.432 32.500 0.015 0.000 0.919 100 K HN 0.613 nan 8.250 nan 0.000 0.484 101 Y N -0.326 119.946 120.300 -0.046 0.000 2.750 101 Y HA 0.465 5.015 4.550 0.000 0.000 0.335 101 Y C -1.943 173.923 175.900 -0.057 0.000 1.252 101 Y CA -1.310 56.760 58.100 -0.050 0.000 1.064 101 Y CB 0.982 39.492 38.460 0.083 0.000 1.321 101 Y HN 0.655 nan 8.280 nan 0.000 0.451 102 K N 0.754 121.200 120.400 0.077 0.000 2.579 102 K HA 0.572 4.892 4.320 0.000 0.000 0.284 102 K C -2.251 174.591 176.600 0.403 0.000 0.990 102 K CA -0.878 55.389 56.287 -0.033 0.000 0.880 102 K CB 2.242 34.699 32.500 -0.072 0.000 1.488 102 K HN 0.703 nan 8.250 nan 0.000 0.425 103 F N 1.610 121.631 119.950 0.118 0.000 2.444 103 F HA 0.497 5.024 4.527 0.000 0.000 0.342 103 F C 0.060 175.890 175.800 0.050 0.000 1.121 103 F CA -1.232 56.834 58.000 0.110 0.000 0.997 103 F CB 2.342 41.372 39.000 0.050 0.000 1.130 103 F HN 0.381 nan 8.300 nan 0.000 0.454 104 V N 1.712 121.768 119.914 0.237 0.000 2.876 104 V HA 0.597 4.717 4.120 0.000 0.000 0.312 104 V C -1.029 175.142 176.094 0.129 0.000 1.085 104 V CA -1.145 61.239 62.300 0.139 0.000 0.945 104 V CB 2.035 33.916 31.823 0.097 0.000 1.017 104 V HN 0.873 nan 8.190 nan 0.000 0.428 105 R N 2.958 123.531 120.500 0.120 0.000 2.207 105 R HA 0.583 4.923 4.340 0.000 0.000 0.334 105 R C -0.653 175.794 176.300 0.245 0.000 1.013 105 R CA -0.684 55.521 56.100 0.174 0.000 0.858 105 R CB 1.087 31.422 30.300 0.059 0.000 1.094 105 R HN 0.845 nan 8.270 nan 0.000 0.457 106 I N 2.898 123.676 120.570 0.347 0.000 2.882 106 I HA -0.018 4.152 4.170 0.000 0.000 0.286 106 I C 0.067 176.366 176.117 0.304 0.000 1.139 106 I CA 0.549 61.986 61.300 0.229 0.000 1.379 106 I CB 1.077 39.130 38.000 0.089 0.000 1.410 106 I HN 0.566 nan 8.210 nan 0.000 0.594 107 Q N 5.863 125.786 119.800 0.205 0.000 2.248 107 Q HA 0.475 4.815 4.340 0.000 0.000 0.263 107 Q C -2.316 173.791 176.000 0.178 0.000 1.007 107 Q CA -2.181 53.749 55.803 0.210 0.000 0.877 107 Q CB 0.655 29.489 28.738 0.160 0.000 1.315 107 Q HN 0.309 nan 8.270 nan 0.000 0.454 108 P HA -0.011 nan 4.420 nan 0.000 0.263 108 P C 0.642 177.984 177.300 0.069 0.000 1.175 108 P CA 1.549 64.716 63.100 0.112 0.000 0.761 108 P CB 0.286 32.042 31.700 0.093 0.000 0.794 109 G N 1.835 110.647 108.800 0.020 0.000 2.317 109 G HA2 -0.238 3.722 3.960 0.000 0.000 0.227 109 G HA3 -0.238 3.722 3.960 0.000 0.000 0.227 109 G C 0.102 175.004 174.900 0.002 0.000 1.042 109 G CA -0.346 44.751 45.100 -0.005 0.000 0.623 109 G HN 0.582 nan 8.290 nan 0.000 0.509 110 Q N 1.638 121.463 119.800 0.042 0.000 2.394 110 Q HA 0.494 4.834 4.340 0.000 0.000 0.248 110 Q C 0.770 176.782 176.000 0.020 0.000 0.992 110 Q CA 0.726 56.561 55.803 0.052 0.000 0.888 110 Q CB 0.818 29.608 28.738 0.087 0.000 1.257 110 Q HN 0.603 nan 8.270 nan 0.000 0.462 111 T N -1.326 113.225 114.554 -0.005 0.000 2.937 111 T HA 0.803 5.153 4.350 0.000 0.000 0.283 111 T C -0.489 174.226 174.700 0.025 0.000 1.012 111 T CA -0.743 61.262 62.100 -0.158 0.000 0.997 111 T CB 0.802 69.555 68.868 -0.191 0.000 1.136 111 T HN 0.553 nan 8.240 nan 0.000 0.551 112 F N -2.760 117.125 119.950 -0.109 0.000 2.842 112 F HA 0.696 5.223 4.527 0.000 0.000 0.319 112 F C -1.078 174.574 175.800 -0.246 0.000 1.159 112 F CA -1.336 56.580 58.000 -0.140 0.000 0.902 112 F CB 0.724 39.636 39.000 -0.147 0.000 1.311 112 F HN 0.590 nan 8.300 nan 0.000 0.453 113 S N 0.811 116.412 115.700 -0.164 0.000 2.578 113 S HA 0.771 5.241 4.470 0.000 0.000 0.283 113 S C -0.856 173.580 174.600 -0.274 0.000 1.195 113 S CA -0.707 57.256 58.200 -0.395 0.000 1.050 113 S CB 1.765 64.565 63.200 -0.665 0.000 1.012 113 S HN 0.559 nan 8.310 nan 0.000 0.511 114 V N 3.428 123.143 119.914 -0.330 0.000 2.448 114 V HA 0.403 4.523 4.120 0.000 0.000 0.295 114 V C -0.745 175.212 176.094 -0.230 0.000 1.025 114 V CA -0.720 61.438 62.300 -0.236 0.000 0.859 114 V CB 1.512 32.976 31.823 -0.597 0.000 0.988 114 V HN 0.683 nan 8.190 nan 0.000 0.431 115 L N 5.567 126.848 121.223 0.097 0.000 2.272 115 L HA 0.746 5.087 4.340 0.000 0.000 0.284 115 L C 0.553 177.453 176.870 0.051 0.000 1.045 115 L CA -0.157 54.740 54.840 0.095 0.000 0.842 115 L CB 0.677 42.850 42.059 0.190 0.000 1.224 115 L HN 0.741 nan 8.230 nan 0.000 0.430 116 A N 4.816 127.637 122.820 0.003 0.000 2.409 116 A HA 0.537 4.857 4.320 0.000 0.000 0.267 116 A C -0.177 177.379 177.584 -0.047 0.000 1.127 116 A CA -0.237 51.822 52.037 0.037 0.000 0.795 116 A CB -0.219 18.849 19.000 0.113 0.000 1.061 116 A HN 0.807 nan 8.150 nan 0.000 0.502 117 C N 1.007 120.157 119.300 -0.251 0.000 2.848 117 C HA 0.838 5.298 4.460 0.000 0.000 0.317 117 C C -1.138 173.403 174.990 -0.748 0.000 1.260 117 C CA -0.593 58.256 59.018 -0.282 0.000 1.656 117 C CB 1.010 28.685 27.740 -0.108 0.000 2.174 117 C HN 0.788 nan 8.230 nan 0.000 0.479 118 Y N 0.548 120.899 120.300 0.084 0.000 2.362 118 Y HA 0.317 4.867 4.550 0.000 0.000 0.326 118 Y C 0.307 176.239 175.900 0.053 0.000 1.083 118 Y CA -0.711 57.434 58.100 0.074 0.000 1.073 118 Y CB 0.827 39.332 38.460 0.075 0.000 1.211 118 Y HN 0.891 nan 8.280 nan 0.000 0.433 119 N N 1.338 120.127 118.700 0.147 0.000 2.741 119 N HA -0.191 4.549 4.740 0.000 0.000 0.250 119 N C 0.992 176.538 175.510 0.060 0.000 1.115 119 N CA 1.464 54.570 53.050 0.094 0.000 0.724 119 N CB -0.961 37.588 38.487 0.104 0.000 1.090 119 N HN 1.284 nan 8.380 nan 0.000 0.558 120 G N -2.363 106.460 108.800 0.038 0.000 2.179 120 G HA2 -0.305 3.656 3.960 0.000 0.000 0.260 120 G HA3 -0.305 3.656 3.960 0.000 0.000 0.260 120 G C -0.058 174.870 174.900 0.045 0.000 0.977 120 G CA 0.386 45.502 45.100 0.027 0.000 0.641 120 G HN 0.518 nan 8.290 nan 0.000 0.533 121 S N 1.936 117.677 115.700 0.069 0.000 2.474 121 S HA 0.585 5.055 4.470 0.000 0.000 0.321 121 S C -2.361 172.295 174.600 0.094 0.000 1.080 121 S CA -0.964 57.285 58.200 0.080 0.000 1.106 121 S CB 2.311 65.566 63.200 0.092 0.000 0.984 121 S HN 0.166 nan 8.310 nan 0.000 0.464 122 P HA 0.080 nan 4.420 nan 0.000 0.264 122 P C 0.369 177.738 177.300 0.116 0.000 1.193 122 P CA 0.167 63.314 63.100 0.078 0.000 0.763 122 P CB 0.764 32.502 31.700 0.063 0.000 0.810 123 S N 2.184 117.976 115.700 0.154 0.000 2.575 123 S HA 0.407 4.878 4.470 0.000 0.000 0.230 123 S C 0.572 175.261 174.600 0.147 0.000 1.062 123 S CA 0.571 58.882 58.200 0.184 0.000 0.913 123 S CB 0.014 63.407 63.200 0.322 0.000 0.837 123 S HN 0.550 nan 8.310 nan 0.000 0.487 124 G N 0.141 109.025 108.800 0.141 0.000 2.632 124 G HA2 0.537 4.497 3.960 0.000 0.000 0.292 124 G HA3 0.537 4.497 3.960 0.000 0.000 0.292 124 G C -2.174 172.780 174.900 0.091 0.000 1.465 124 G CA -0.111 45.064 45.100 0.126 0.000 0.824 124 G HN 0.723 nan 8.290 nan 0.000 0.509 125 V N 1.410 121.369 119.914 0.075 0.000 2.638 125 V HA 0.909 5.029 4.120 0.000 0.000 0.306 125 V C -1.405 174.687 176.094 -0.003 0.000 1.052 125 V CA -0.809 61.477 62.300 -0.024 0.000 0.885 125 V CB 1.329 33.176 31.823 0.040 0.000 0.999 125 V HN 1.289 nan 8.190 nan 0.000 0.424 126 Y N 2.818 123.068 120.300 -0.084 0.000 2.625 126 Y HA 0.822 5.372 4.550 0.000 0.000 0.338 126 Y C -0.748 175.032 175.900 -0.200 0.000 1.123 126 Y CA -1.389 56.624 58.100 -0.145 0.000 1.046 126 Y CB 1.407 39.761 38.460 -0.175 0.000 1.299 126 Y HN 0.541 nan 8.280 nan 0.000 0.464 127 Q N 0.760 120.528 119.800 -0.054 0.000 2.235 127 Q HA 0.653 4.994 4.340 0.000 0.000 0.250 127 Q C -1.393 174.477 176.000 -0.217 0.000 0.909 127 Q CA -0.070 55.601 55.803 -0.220 0.000 0.910 127 Q CB 1.388 29.955 28.738 -0.284 0.000 1.223 127 Q HN 0.892 nan 8.270 nan 0.000 0.432 128 C N 1.616 120.643 119.300 -0.455 0.000 3.080 128 C HA 0.988 5.448 4.460 0.000 0.000 0.307 128 C C -1.005 173.543 174.990 -0.737 0.000 1.311 128 C CA -0.530 58.154 59.018 -0.557 0.000 1.533 128 C CB 1.874 29.191 27.740 -0.704 0.000 1.970 128 C HN 0.878 nan 8.230 nan 0.000 0.467 129 A N 1.810 124.302 122.820 -0.547 0.000 2.356 129 A HA 0.728 5.048 4.320 0.000 0.000 0.310 129 A C -0.649 176.758 177.584 -0.295 0.000 1.075 129 A CA -0.410 51.381 52.037 -0.410 0.000 0.746 129 A CB 0.995 19.839 19.000 -0.261 0.000 1.221 129 A HN 0.916 nan 8.150 nan 0.000 0.443 130 M N 3.814 123.313 119.600 -0.168 0.000 2.292 130 M HA 0.264 4.744 4.480 0.000 0.000 0.342 130 M C 0.339 176.618 176.300 -0.034 0.000 1.538 130 M CA -0.165 55.123 55.300 -0.020 0.000 1.163 130 M CB -0.243 32.399 32.600 0.070 0.000 1.823 130 M HN 0.614 nan 8.290 nan 0.000 0.462 131 R N 5.559 126.040 120.500 -0.032 0.000 2.738 131 R HA 0.173 4.513 4.340 0.000 0.000 0.268 131 R C -1.761 174.483 176.300 -0.094 0.000 1.062 131 R CA -1.843 54.224 56.100 -0.055 0.000 1.158 131 R CB -0.905 29.375 30.300 -0.032 0.000 1.046 131 R HN 0.448 nan 8.270 nan 0.000 0.493 132 P HA -0.104 nan 4.420 nan 0.000 0.220 132 P C 0.423 177.480 177.300 -0.404 0.000 1.148 132 P CA 1.212 64.198 63.100 -0.189 0.000 0.803 132 P CB 0.122 31.761 31.700 -0.102 0.000 0.782 133 N N -1.582 116.978 118.700 -0.234 0.000 2.370 133 N HA -0.110 4.630 4.740 0.000 0.000 0.198 133 N C -0.015 175.478 175.510 -0.028 0.000 1.156 133 N CA -0.014 52.944 53.050 -0.154 0.000 0.839 133 N CB -1.351 37.167 38.487 0.051 0.000 0.989 133 N HN 0.221 nan 8.380 nan 0.000 0.468 134 H N -2.090 117.109 119.070 0.214 0.000 3.022 134 H HA -0.149 4.407 4.556 0.000 0.000 0.258 134 H C -0.301 175.281 175.328 0.424 0.000 1.212 134 H CA 1.257 57.492 56.048 0.313 0.000 1.126 134 H CB -2.626 27.323 29.762 0.310 0.000 1.267 134 H HN 0.659 nan 8.280 nan 0.000 0.345 135 T N -1.273 113.481 114.554 0.334 0.000 2.927 135 T HA 0.764 5.114 4.350 0.000 0.000 0.286 135 T C 0.631 175.433 174.700 0.170 0.000 1.040 135 T CA -0.651 61.613 62.100 0.273 0.000 1.010 135 T CB 3.021 71.986 68.868 0.162 0.000 1.177 135 T HN 0.382 nan 8.240 nan 0.000 0.546 136 I N -1.888 118.792 120.570 0.185 0.000 2.545 136 I HA 0.579 4.749 4.170 0.000 0.000 0.292 136 I C -0.611 175.611 176.117 0.174 0.000 1.040 136 I CA -1.322 60.041 61.300 0.105 0.000 1.068 136 I CB 2.174 40.194 38.000 0.033 0.000 1.251 136 I HN 0.501 nan 8.210 nan 0.000 0.424 137 K N 5.019 125.456 120.400 0.061 0.000 2.111 137 K HA 0.394 4.715 4.320 0.000 0.000 0.249 137 K C 0.327 176.957 176.600 0.051 0.000 1.157 137 K CA -0.192 56.137 56.287 0.071 0.000 1.048 137 K CB 0.714 33.193 32.500 -0.035 0.000 1.498 137 K HN 0.908 nan 8.250 nan 0.000 0.344 138 G N 0.087 109.028 108.800 0.235 0.000 2.702 138 G HA2 0.287 4.248 3.960 0.000 0.000 0.254 138 G HA3 0.287 4.248 3.960 0.000 0.000 0.254 138 G C -0.951 173.684 174.900 -0.442 0.000 1.380 138 G CA -0.465 44.514 45.100 -0.201 0.000 1.042 138 G HN 0.294 nan 8.290 nan 0.000 0.557 139 S N -0.675 114.457 115.700 -0.947 0.000 2.721 139 S HA 0.675 5.146 4.470 0.000 0.000 0.264 139 S C -1.650 172.505 174.600 -0.743 0.000 1.161 139 S CA -0.692 57.115 58.200 -0.655 0.000 1.113 139 S CB -0.231 62.569 63.200 -0.667 0.000 1.079 139 S HN 0.341 nan 8.310 nan 0.000 0.479 140 F N 3.705 123.587 119.950 -0.113 0.000 2.578 140 F HA 0.607 5.135 4.527 0.000 0.000 0.311 140 F C -0.038 175.879 175.800 0.195 0.000 1.094 140 F CA -0.888 57.133 58.000 0.035 0.000 0.923 140 F CB 1.577 40.490 39.000 -0.145 0.000 1.230 140 F HN 0.285 nan 8.300 nan 0.000 0.450 141 L N 0.646 122.182 121.223 0.521 0.000 2.391 141 L HA 0.506 4.846 4.340 0.000 0.000 0.266 141 L C -0.366 176.753 176.870 0.414 0.000 1.035 141 L CA -1.268 53.784 54.840 0.353 0.000 0.877 141 L CB 1.156 43.298 42.059 0.139 0.000 1.504 141 L HN 0.527 nan 8.230 nan 0.000 0.503 142 N N -0.176 118.685 118.700 0.268 0.000 2.492 142 N HA 0.311 5.051 4.740 0.000 0.000 0.260 142 N C 0.607 176.319 175.510 0.336 0.000 1.215 142 N CA 1.199 54.394 53.050 0.242 0.000 0.923 142 N CB 0.631 39.205 38.487 0.146 0.000 1.092 142 N HN 0.846 nan 8.380 nan 0.000 0.448 143 G N -0.050 108.922 108.800 0.286 0.000 2.143 143 G HA2 -0.313 3.647 3.960 0.000 0.000 0.249 143 G HA3 -0.313 3.647 3.960 0.000 0.000 0.249 143 G C 0.731 175.775 174.900 0.241 0.000 0.981 143 G CA 0.555 45.825 45.100 0.283 0.000 0.665 143 G HN 0.638 nan 8.290 nan 0.000 0.528 144 S N -1.680 114.143 115.700 0.204 0.000 2.503 144 S HA 0.274 4.744 4.470 0.000 0.000 0.217 144 S C 1.333 175.893 174.600 -0.067 0.000 0.999 144 S CA 0.477 58.609 58.200 -0.114 0.000 0.914 144 S CB 0.180 63.455 63.200 0.124 0.000 0.782 144 S HN 0.734 nan 8.310 nan 0.000 0.520 145 C N 2.654 121.963 119.300 0.015 0.000 2.634 145 C HA 0.517 4.977 4.460 0.000 0.000 0.417 145 C C 1.963 176.862 174.990 -0.151 0.000 1.334 145 C CA 0.918 59.905 59.018 -0.052 0.000 1.829 145 C CB -0.566 27.201 27.740 0.044 0.000 2.665 145 C HN 0.915 nan 8.230 nan 0.000 0.614 146 G N 3.067 111.721 108.800 -0.242 0.000 2.225 146 G HA2 -0.239 3.722 3.960 0.000 0.000 0.254 146 G HA3 -0.239 3.722 3.960 0.000 0.000 0.254 146 G C 0.344 175.160 174.900 -0.139 0.000 0.988 146 G CA 0.305 45.266 45.100 -0.232 0.000 0.625 146 G HN 0.810 nan 8.290 nan 0.000 0.527 147 S N -0.157 115.498 115.700 -0.076 0.000 2.554 147 S HA 0.397 4.867 4.470 0.000 0.000 0.290 147 S C 0.571 175.224 174.600 0.089 0.000 1.309 147 S CA 0.530 58.747 58.200 0.028 0.000 1.047 147 S CB 1.540 64.821 63.200 0.135 0.000 0.828 147 S HN 1.743 nan 8.310 nan 0.000 0.509 148 V N 0.289 120.298 119.914 0.158 0.000 2.735 148 V HA 0.989 5.110 4.120 0.000 0.000 0.310 148 V C 0.159 176.483 176.094 0.384 0.000 1.061 148 V CA -0.707 61.719 62.300 0.210 0.000 0.913 148 V CB 1.644 33.522 31.823 0.091 0.000 1.005 148 V HN 0.852 nan 8.190 nan 0.000 0.428 149 G N 3.257 112.278 108.800 0.369 0.000 2.417 149 G HA2 0.871 4.831 3.960 0.000 0.000 0.334 149 G HA3 0.871 4.831 3.960 0.000 0.000 0.334 149 G C -1.179 173.877 174.900 0.261 0.000 1.150 149 G CA -0.589 44.669 45.100 0.263 0.000 0.923 149 G HN 1.706 nan 8.290 nan 0.000 0.485 150 F N -0.870 119.109 119.950 0.049 0.000 2.773 150 F HA 0.644 5.171 4.527 0.000 0.000 0.314 150 F C -1.260 174.478 175.800 -0.104 0.000 1.160 150 F CA -1.533 56.416 58.000 -0.084 0.000 0.920 150 F CB 1.409 40.291 39.000 -0.196 0.000 1.323 150 F HN 0.366 nan 8.300 nan 0.000 0.457 151 N N 0.943 119.501 118.700 -0.237 0.000 2.262 151 N HA 0.632 5.372 4.740 0.000 0.000 0.295 151 N C -1.742 173.309 175.510 -0.765 0.000 1.161 151 N CA -0.518 52.157 53.050 -0.625 0.000 0.767 151 N CB 3.022 41.369 38.487 -0.233 0.000 1.499 151 N HN 0.643 nan 8.380 nan 0.000 0.476 152 I N 1.181 120.852 120.570 -1.499 0.000 2.389 152 I HA 0.261 4.431 4.170 0.000 0.000 0.288 152 I C -1.002 174.967 176.117 -0.247 0.000 0.999 152 I CA -0.699 60.129 61.300 -0.787 0.000 1.129 152 I CB 1.534 38.966 38.000 -0.947 0.000 1.288 152 I HN 0.321 nan 8.210 nan 0.000 0.444 153 D N 6.686 127.115 120.400 0.049 0.000 2.464 153 D HA 0.494 5.134 4.640 0.000 0.000 0.243 153 D C -0.308 176.263 176.300 0.452 0.000 1.104 153 D CA -0.217 53.960 54.000 0.295 0.000 0.883 153 D CB 0.902 41.834 40.800 0.221 0.000 1.050 153 D HN 0.494 nan 8.370 nan 0.000 0.524 154 Y N 1.623 122.109 120.300 0.310 0.000 2.862 154 Y HA -0.407 4.143 4.550 0.000 0.000 0.468 154 Y C 1.021 177.078 175.900 0.262 0.000 1.189 154 Y CA 2.011 60.242 58.100 0.217 0.000 2.575 154 Y CB -0.943 37.587 38.460 0.117 0.000 1.205 154 Y HN 0.543 nan 8.280 nan 0.000 0.623 155 D N -1.097 119.532 120.400 0.382 0.000 2.525 155 D HA 0.262 4.903 4.640 0.000 0.000 0.231 155 D C -0.286 176.088 176.300 0.124 0.000 1.216 155 D CA 0.527 54.666 54.000 0.232 0.000 0.813 155 D CB -0.092 40.817 40.800 0.182 0.000 1.108 155 D HN 0.406 nan 8.370 nan 0.000 0.524 156 C N 1.728 121.095 119.300 0.112 0.000 2.325 156 C HA 0.603 5.063 4.460 0.000 0.000 0.347 156 C C 0.231 175.190 174.990 -0.053 0.000 1.263 156 C CA -0.442 58.591 59.018 0.025 0.000 1.806 156 C CB -0.230 27.518 27.740 0.014 0.000 2.405 156 C HN 0.169 nan 8.230 nan 0.000 0.537 157 V N 7.319 127.160 119.914 -0.121 0.000 2.455 157 V HA 0.227 4.347 4.120 0.000 0.000 0.273 157 V C 0.584 176.470 176.094 -0.347 0.000 1.045 157 V CA 0.441 62.543 62.300 -0.329 0.000 0.976 157 V CB 1.292 32.775 31.823 -0.568 0.000 0.993 157 V HN 0.971 nan 8.190 nan 0.000 0.475 158 S N 6.035 121.565 115.700 -0.285 0.000 2.434 158 S HA 0.527 4.998 4.470 0.000 0.000 0.318 158 S C -0.411 174.116 174.600 -0.121 0.000 1.062 158 S CA -0.365 57.758 58.200 -0.128 0.000 1.116 158 S CB -0.060 63.106 63.200 -0.056 0.000 0.977 158 S HN 0.444 nan 8.310 nan 0.000 0.480 159 F N 2.186 122.243 119.950 0.179 0.000 2.467 159 F HA 0.212 4.739 4.527 0.000 0.000 0.362 159 F C 1.546 177.337 175.800 -0.014 0.000 1.090 159 F CA -0.918 57.126 58.000 0.072 0.000 1.202 159 F CB 0.369 39.367 39.000 -0.002 0.000 1.113 159 F HN 0.711 nan 8.300 nan 0.000 0.541 160 C N 1.905 121.255 119.300 0.083 0.000 3.757 160 C HA 0.437 4.897 4.460 0.000 0.000 0.358 160 C C -0.441 174.529 174.990 -0.033 0.000 1.484 160 C CA -0.675 58.335 59.018 -0.013 0.000 1.862 160 C CB -1.145 26.530 27.740 -0.109 0.000 2.654 160 C HN 0.705 nan 8.230 nan 0.000 0.699 161 Y N 1.116 121.262 120.300 -0.257 0.000 2.513 161 Y HA 0.686 5.236 4.550 0.000 0.000 0.340 161 Y C -1.106 174.737 175.900 -0.094 0.000 1.055 161 Y CA -1.058 56.912 58.100 -0.217 0.000 1.020 161 Y CB 1.701 39.828 38.460 -0.555 0.000 1.301 161 Y HN 0.274 nan 8.280 nan 0.000 0.453 162 M N 5.693 124.845 119.600 -0.748 0.000 2.213 162 M HA 0.358 4.838 4.480 0.000 0.000 0.286 162 M C -2.072 173.794 176.300 -0.724 0.000 1.008 162 M CA -0.587 54.391 55.300 -0.536 0.000 0.937 162 M CB 0.992 33.376 32.600 -0.361 0.000 1.600 162 M HN 0.909 nan 8.290 nan 0.000 0.450 163 H N 3.186 121.919 119.070 -0.562 0.000 2.764 163 H HA 0.313 4.869 4.556 0.000 0.000 0.341 163 H C -0.191 174.964 175.328 -0.289 0.000 1.072 163 H CA 1.199 57.007 56.048 -0.399 0.000 1.444 163 H CB 0.610 30.061 29.762 -0.517 0.000 1.458 163 H HN 0.739 nan 8.280 nan 0.000 0.572 164 H N 2.715 121.369 119.070 -0.692 0.000 2.602 164 H HA 0.212 4.768 4.556 0.000 0.000 0.222 164 H C -0.081 175.057 175.328 -0.316 0.000 0.886 164 H CA 0.166 56.053 56.048 -0.270 0.000 1.008 164 H CB 0.934 30.657 29.762 -0.064 0.000 1.380 164 H HN 0.442 nan 8.280 nan 0.000 0.417 165 M N 0.533 119.958 119.600 -0.292 0.000 2.618 165 M HA 0.274 4.754 4.480 0.000 0.000 0.281 165 M C -1.126 175.184 176.300 0.018 0.000 1.267 165 M CA -0.597 54.634 55.300 -0.116 0.000 0.845 165 M CB 3.867 36.463 32.600 -0.008 0.000 1.732 165 M HN -0.034 nan 8.290 nan 0.000 0.461 166 E N 1.698 121.947 120.200 0.083 0.000 2.210 166 E HA 0.631 4.981 4.350 0.000 0.000 0.266 166 E C -1.912 174.653 176.600 -0.058 0.000 0.883 166 E CA -0.501 55.950 56.400 0.086 0.000 0.761 166 E CB 1.710 31.515 29.700 0.175 0.000 1.156 166 E HN 0.591 nan 8.360 nan 0.000 0.412 167 L N 5.533 126.667 121.223 -0.148 0.000 2.399 167 L HA 0.362 4.703 4.340 0.000 0.000 0.265 167 L C -1.300 175.512 176.870 -0.097 0.000 1.089 167 L CA -1.965 52.788 54.840 -0.146 0.000 0.802 167 L CB 1.075 43.002 42.059 -0.220 0.000 1.180 167 L HN 0.587 nan 8.230 nan 0.000 0.454 168 P HA -0.184 nan 4.420 nan 0.000 0.219 168 P C 0.938 178.217 177.300 -0.036 0.000 1.144 168 P CA 1.414 64.493 63.100 -0.034 0.000 0.806 168 P CB -0.239 31.452 31.700 -0.016 0.000 0.771 169 T N -5.228 109.297 114.554 -0.048 0.000 3.169 169 T HA 0.399 4.749 4.350 0.000 0.000 0.250 169 T C 1.454 176.116 174.700 -0.064 0.000 1.111 169 T CA 0.341 62.416 62.100 -0.042 0.000 1.010 169 T CB -0.702 68.148 68.868 -0.029 0.000 0.984 169 T HN 0.263 nan 8.240 nan 0.000 0.537 170 G N 0.933 109.676 108.800 -0.095 0.000 2.159 170 G HA2 -0.237 3.723 3.960 0.000 0.000 0.256 170 G HA3 -0.237 3.723 3.960 0.000 0.000 0.256 170 G C 0.171 174.912 174.900 -0.266 0.000 0.977 170 G CA 0.170 45.194 45.100 -0.126 0.000 0.652 170 G HN 1.299 nan 8.290 nan 0.000 0.531 171 V N -2.973 116.772 119.914 -0.283 0.000 3.302 171 V HA 0.974 5.094 4.120 0.000 0.000 0.316 171 V C 0.217 176.005 176.094 -0.509 0.000 1.111 171 V CA -1.186 60.928 62.300 -0.309 0.000 1.029 171 V CB 1.399 33.166 31.823 -0.094 0.000 1.170 171 V HN 0.358 nan 8.190 nan 0.000 0.452 172 H N -0.171 119.006 119.070 0.179 0.000 2.747 172 H HA 0.913 5.469 4.556 0.000 0.000 0.371 172 H C -0.156 175.336 175.328 0.274 0.000 1.161 172 H CA 0.177 56.417 56.048 0.320 0.000 1.167 172 H CB 1.873 32.023 29.762 0.647 0.000 1.732 172 H HN 1.160 nan 8.280 nan 0.000 0.544 173 A N 1.138 124.175 122.820 0.361 0.000 2.454 173 A HA 0.881 5.201 4.320 0.000 0.000 0.302 173 A C -0.240 177.631 177.584 0.479 0.000 1.079 173 A CA -0.040 52.221 52.037 0.374 0.000 0.731 173 A CB 1.595 20.579 19.000 -0.027 0.000 1.299 173 A HN 0.923 nan 8.150 nan 0.000 0.413 174 G N -0.708 108.419 108.800 0.544 0.000 2.554 174 G HA2 0.718 4.678 3.960 0.000 0.000 0.306 174 G HA3 0.718 4.678 3.960 0.000 0.000 0.306 174 G C -0.466 174.235 174.900 -0.332 0.000 1.320 174 G CA 0.351 45.398 45.100 -0.088 0.000 0.800 174 G HN 1.543 nan 8.290 nan 0.000 0.481 175 T N -1.798 112.376 114.554 -0.634 0.000 2.927 175 T HA 0.673 5.023 4.350 0.000 0.000 0.286 175 T C -0.238 174.341 174.700 -0.202 0.000 1.040 175 T CA -0.042 61.740 62.100 -0.530 0.000 1.010 175 T CB 1.800 70.212 68.868 -0.759 0.000 1.177 175 T HN 0.741 nan 8.240 nan 0.000 0.546 176 D N 0.332 120.566 120.400 -0.276 0.000 2.447 176 D HA 0.181 4.821 4.640 0.000 0.000 0.265 176 D C 0.926 177.048 176.300 -0.297 0.000 1.250 176 D CA -0.999 52.917 54.000 -0.140 0.000 1.046 176 D CB 0.152 40.828 40.800 -0.207 0.000 1.095 176 D HN 0.284 nan 8.370 nan 0.000 0.555 177 L N -0.146 120.825 121.223 -0.420 0.000 2.682 177 L HA 0.088 4.428 4.340 0.000 0.000 0.240 177 L C 0.831 177.392 176.870 -0.516 0.000 1.178 177 L CA 0.889 55.272 54.840 -0.763 0.000 0.970 177 L CB -1.201 39.802 42.059 -1.760 0.000 1.179 177 L HN 0.504 nan 8.230 nan 0.000 0.435 178 E N -0.773 119.269 120.200 -0.264 0.000 2.526 178 E HA 0.175 4.525 4.350 0.000 0.000 0.208 178 E C 1.366 177.886 176.600 -0.134 0.000 0.997 178 E CA 0.484 56.815 56.400 -0.116 0.000 0.961 178 E CB 0.802 30.465 29.700 -0.061 0.000 1.030 178 E HN 0.471 nan 8.360 nan 0.000 0.483 179 G N 2.221 110.894 108.800 -0.212 0.000 2.176 179 G HA2 -0.233 3.728 3.960 0.000 0.000 0.253 179 G HA3 -0.233 3.728 3.960 0.000 0.000 0.253 179 G C 0.274 174.998 174.900 -0.292 0.000 0.979 179 G CA -0.031 44.931 45.100 -0.231 0.000 0.641 179 G HN -0.002 nan 8.290 nan 0.000 0.530 180 K N 0.340 120.581 120.400 -0.265 0.000 2.322 180 K HA 0.465 4.785 4.320 0.000 0.000 0.283 180 K C 0.153 176.550 176.600 -0.339 0.000 1.042 180 K CA -0.500 55.648 56.287 -0.232 0.000 0.958 180 K CB 0.633 33.010 32.500 -0.206 0.000 0.984 180 K HN 0.141 nan 8.250 nan 0.000 0.473 181 F N 1.666 121.471 119.950 -0.241 0.000 2.450 181 F HA 0.063 4.590 4.527 0.000 0.000 0.339 181 F C 0.679 176.366 175.800 -0.188 0.000 1.146 181 F CA 0.067 57.967 58.000 -0.167 0.000 1.267 181 F CB 0.418 39.381 39.000 -0.061 0.000 1.178 181 F HN 0.362 nan 8.300 nan 0.000 0.585 182 Y N 1.521 122.010 120.300 0.316 0.000 2.304 182 Y HA 0.480 5.031 4.550 0.000 0.000 0.328 182 Y C 0.792 176.868 175.900 0.294 0.000 1.123 182 Y CA 0.269 58.532 58.100 0.273 0.000 1.218 182 Y CB 0.852 39.532 38.460 0.368 0.000 1.207 182 Y HN 0.846 nan 8.280 nan 0.000 0.495 183 G N 3.575 112.425 108.800 0.082 0.000 2.725 183 G HA2 -0.190 3.771 3.960 0.000 0.000 0.220 183 G HA3 -0.190 3.771 3.960 0.000 0.000 0.220 183 G C -2.335 172.303 174.900 -0.436 0.000 1.357 183 G CA -0.553 44.390 45.100 -0.262 0.000 0.866 183 G HN 0.552 nan 8.290 nan 0.000 0.548 184 P HA 0.325 nan 4.420 nan 0.000 0.261 184 P C 0.115 177.073 177.300 -0.569 0.000 1.352 184 P CA -0.209 62.562 63.100 -0.548 0.000 0.891 184 P CB -0.068 31.370 31.700 -0.437 0.000 1.383 185 F N 1.471 121.293 119.950 -0.214 0.000 2.450 185 F HA 0.240 4.767 4.527 0.000 0.000 0.339 185 F C 1.311 176.584 175.800 -0.879 0.000 1.146 185 F CA -0.786 56.939 58.000 -0.459 0.000 1.267 185 F CB 0.148 38.885 39.000 -0.438 0.000 1.178 185 F HN -0.221 nan 8.300 nan 0.000 0.585 186 V N -1.435 118.154 119.914 -0.541 0.000 2.823 186 V HA 0.486 4.606 4.120 0.000 0.000 0.312 186 V C -0.918 174.962 176.094 -0.357 0.000 1.072 186 V CA -1.247 60.749 62.300 -0.506 0.000 0.937 186 V CB 1.911 33.635 31.823 -0.166 0.000 1.013 186 V HN 0.689 nan 8.190 nan 0.000 0.430 187 D N 2.798 123.155 120.400 -0.072 0.000 2.608 187 D HA 0.297 4.938 4.640 0.000 0.000 0.224 187 D C 0.162 176.588 176.300 0.210 0.000 1.123 187 D CA -0.181 53.923 54.000 0.173 0.000 1.030 187 D CB -0.369 40.657 40.800 0.376 0.000 1.093 187 D HN 0.836 nan 8.370 nan 0.000 0.497 188 R N -0.042 120.514 120.500 0.093 0.000 2.566 188 R HA 0.296 4.636 4.340 0.000 0.000 0.271 188 R C -0.514 175.800 176.300 0.023 0.000 1.071 188 R CA -0.822 55.327 56.100 0.081 0.000 0.915 188 R CB 0.749 31.093 30.300 0.074 0.000 1.228 188 R HN -0.067 nan 8.270 nan 0.000 0.449 189 Q N 2.141 121.948 119.800 0.011 0.000 2.903 189 Q HA 0.045 4.385 4.340 0.000 0.000 0.295 189 Q C 0.091 176.089 176.000 -0.002 0.000 1.157 189 Q CA 0.221 56.022 55.803 -0.003 0.000 0.930 189 Q CB 0.023 28.756 28.738 -0.008 0.000 1.571 189 Q HN 0.697 nan 8.270 nan 0.000 0.440 190 T N -2.978 111.577 114.554 0.001 0.000 2.891 190 T HA 0.564 4.914 4.350 0.000 0.000 0.294 190 T C 0.299 175.001 174.700 0.004 0.000 1.065 190 T CA -0.861 61.240 62.100 0.002 0.000 0.936 190 T CB 1.080 69.950 68.868 0.004 0.000 1.415 190 T HN 0.243 nan 8.240 nan 0.000 0.572 191 A N 0.947 123.771 122.820 0.008 0.000 2.279 191 A HA 0.550 4.870 4.320 0.000 0.000 0.306 191 A C -0.088 177.511 177.584 0.026 0.000 1.300 191 A CA -0.609 51.436 52.037 0.013 0.000 0.925 191 A CB -0.349 18.658 19.000 0.011 0.000 1.152 191 A HN 0.709 nan 8.150 nan 0.000 0.544 192 Q N 0.574 120.396 119.800 0.038 0.000 2.359 192 Q HA 0.704 5.044 4.340 0.000 0.000 0.274 192 Q C -0.847 175.211 176.000 0.097 0.000 1.074 192 Q CA -0.673 55.182 55.803 0.086 0.000 0.810 192 Q CB 2.635 31.448 28.738 0.126 0.000 1.342 192 Q HN 0.905 nan 8.270 nan 0.000 0.427 193 A N 0.888 123.799 122.820 0.152 0.000 2.435 193 A HA 0.873 5.193 4.320 0.000 0.000 0.304 193 A C -1.135 176.607 177.584 0.262 0.000 1.064 193 A CA -0.550 51.571 52.037 0.140 0.000 0.727 193 A CB 1.497 20.546 19.000 0.083 0.000 1.284 193 A HN 0.734 nan 8.150 nan 0.000 0.415 194 A N 0.908 123.861 122.820 0.222 0.000 2.388 194 A HA 0.612 4.932 4.320 0.000 0.000 0.257 194 A C 0.891 178.590 177.584 0.192 0.000 1.095 194 A CA 0.329 52.552 52.037 0.310 0.000 0.791 194 A CB -0.035 19.079 19.000 0.190 0.000 1.029 194 A HN 1.891 nan 8.150 nan 0.000 0.489 195 G N 0.634 109.547 108.800 0.188 0.000 2.651 195 G HA2 0.443 4.403 3.960 0.000 0.000 0.260 195 G HA3 0.443 4.403 3.960 0.000 0.000 0.260 195 G C 0.461 175.410 174.900 0.083 0.000 1.216 195 G CA 0.310 45.476 45.100 0.109 0.000 0.913 195 G HN 1.137 nan 8.290 nan 0.000 0.535 196 T N -1.000 113.585 114.554 0.053 0.000 2.900 196 T HA 0.314 4.664 4.350 0.000 0.000 0.307 196 T C -0.236 174.479 174.700 0.024 0.000 1.065 196 T CA -0.349 61.771 62.100 0.034 0.000 1.105 196 T CB 1.527 70.409 68.868 0.024 0.000 0.979 196 T HN 0.433 nan 8.240 nan 0.000 0.544 197 D N -0.004 120.401 120.400 0.010 0.000 2.440 197 D HA 0.648 5.288 4.640 0.000 0.000 0.258 197 D C -0.023 176.265 176.300 -0.020 0.000 1.092 197 D CA -0.290 53.703 54.000 -0.011 0.000 1.016 197 D CB 1.637 42.425 40.800 -0.019 0.000 1.141 197 D HN 0.877 nan 8.370 nan 0.000 0.552 198 T N -2.595 111.934 114.554 -0.043 0.000 2.865 198 T HA 0.538 4.888 4.350 0.000 0.000 0.294 198 T C -0.416 174.210 174.700 -0.123 0.000 1.119 198 T CA -0.869 61.199 62.100 -0.053 0.000 1.007 198 T CB 1.098 69.952 68.868 -0.023 0.000 1.225 198 T HN 0.162 nan 8.240 nan 0.000 0.515 199 T N 1.853 116.275 114.554 -0.220 0.000 2.832 199 T HA 0.384 4.734 4.350 0.000 0.000 0.296 199 T C 0.540 175.004 174.700 -0.394 0.000 0.968 199 T CA -0.467 61.388 62.100 -0.409 0.000 1.107 199 T CB -0.127 68.236 68.868 -0.843 0.000 0.916 199 T HN 0.501 nan 8.240 nan 0.000 0.517 200 I N 4.282 124.683 120.570 -0.282 0.000 2.455 200 I HA 0.009 4.179 4.170 0.000 0.000 0.303 200 I C 1.779 177.794 176.117 -0.169 0.000 1.180 200 I CA -0.205 60.982 61.300 -0.187 0.000 1.469 200 I CB -0.395 37.527 38.000 -0.130 0.000 1.480 200 I HN 0.734 nan 8.210 nan 0.000 0.669 201 T N 4.503 118.984 114.554 -0.121 0.000 2.699 201 T HA -0.242 4.108 4.350 0.000 0.000 0.268 201 T C 1.852 176.590 174.700 0.063 0.000 1.036 201 T CA 1.472 63.623 62.100 0.084 0.000 1.147 201 T CB -0.130 68.905 68.868 0.278 0.000 0.862 201 T HN 0.546 nan 8.240 nan 0.000 0.446 202 L N 2.077 123.258 121.223 -0.070 0.000 2.013 202 L HA -0.133 4.207 4.340 0.000 0.000 0.212 202 L C 1.909 178.817 176.870 0.062 0.000 1.073 202 L CA 1.856 56.669 54.840 -0.045 0.000 0.753 202 L CB -0.892 41.066 42.059 -0.169 0.000 0.890 202 L HN 0.104 nan 8.230 nan 0.000 0.432 203 N N -0.588 118.141 118.700 0.049 0.000 2.188 203 N HA -0.130 4.610 4.740 0.000 0.000 0.184 203 N C 1.890 177.507 175.510 0.178 0.000 1.018 203 N CA 1.649 54.770 53.050 0.118 0.000 0.858 203 N CB -0.630 37.896 38.487 0.066 0.000 0.989 203 N HN 0.311 nan 8.380 nan 0.000 0.426 204 V N 1.633 121.623 119.914 0.128 0.000 2.295 204 V HA -0.180 3.941 4.120 0.000 0.000 0.246 204 V C 2.371 178.613 176.094 0.246 0.000 1.049 204 V CA 1.237 63.655 62.300 0.196 0.000 1.024 204 V CB -0.620 31.327 31.823 0.207 0.000 0.648 204 V HN 0.228 nan 8.190 nan 0.000 0.447 205 L N 0.126 121.467 121.223 0.197 0.000 2.042 205 L HA -0.189 4.151 4.340 0.000 0.000 0.210 205 L C 2.762 179.814 176.870 0.302 0.000 1.076 205 L CA 1.637 56.585 54.840 0.180 0.000 0.749 205 L CB -0.851 41.312 42.059 0.173 0.000 0.893 205 L HN 0.369 nan 8.230 nan 0.000 0.432 206 A N -0.643 122.355 122.820 0.296 0.000 1.908 206 A HA -0.286 4.034 4.320 0.000 0.000 0.218 206 A C 2.007 179.740 177.584 0.248 0.000 1.181 206 A CA 1.760 53.974 52.037 0.294 0.000 0.627 206 A CB -1.096 18.044 19.000 0.233 0.000 0.818 206 A HN 0.630 nan 8.150 nan 0.000 0.445 207 W N 0.636 121.945 121.300 0.015 0.000 2.358 207 W HA -0.132 4.528 4.660 0.000 0.000 0.303 207 W C 1.794 178.181 176.519 -0.220 0.000 1.208 207 W CA 1.752 59.003 57.345 -0.156 0.000 1.274 207 W CB -0.387 29.017 29.460 -0.093 0.000 1.138 207 W HN 0.257 nan 8.180 nan 0.000 0.515 208 L N -0.733 120.399 121.223 -0.151 0.000 2.079 208 L HA -0.283 4.057 4.340 0.000 0.000 0.210 208 L C 2.314 179.021 176.870 -0.270 0.000 1.081 208 L CA 1.515 56.097 54.840 -0.430 0.000 0.752 208 L CB -1.090 40.738 42.059 -0.385 0.000 0.896 208 L HN 0.028 nan 8.230 nan 0.000 0.433 209 Y N -0.349 119.860 120.300 -0.151 0.000 2.181 209 Y HA -0.251 4.299 4.550 0.000 0.000 0.288 209 Y C 2.666 178.427 175.900 -0.232 0.000 1.146 209 Y CA 1.206 59.229 58.100 -0.129 0.000 1.164 209 Y CB -0.446 37.965 38.460 -0.081 0.000 0.982 209 Y HN 0.143 nan 8.280 nan 0.000 0.515 210 A N 0.234 122.930 122.820 -0.207 0.000 1.883 210 A HA -0.237 4.083 4.320 0.000 0.000 0.217 210 A C 2.428 179.690 177.584 -0.536 0.000 1.186 210 A CA 2.003 53.753 52.037 -0.479 0.000 0.624 210 A CB -1.376 17.036 19.000 -0.981 0.000 0.822 210 A HN 0.445 nan 8.150 nan 0.000 0.444 211 A N -0.536 121.900 122.820 -0.640 0.000 1.859 211 A HA -0.103 4.217 4.320 0.000 0.000 0.217 211 A C 2.260 179.701 177.584 -0.239 0.000 1.198 211 A CA 2.145 53.883 52.037 -0.498 0.000 0.629 211 A CB -1.251 17.425 19.000 -0.541 0.000 0.830 211 A HN 0.494 nan 8.150 nan 0.000 0.446 212 V N 0.178 119.999 119.914 -0.156 0.000 2.282 212 V HA -0.322 3.798 4.120 0.000 0.000 0.249 212 V C 2.452 178.466 176.094 -0.133 0.000 1.057 212 V CA 2.242 64.439 62.300 -0.171 0.000 1.032 212 V CB -0.738 30.983 31.823 -0.171 0.000 0.645 212 V HN 0.585 nan 8.190 nan 0.000 0.447 213 I N 0.971 121.475 120.570 -0.110 0.000 2.248 213 I HA -0.291 3.879 4.170 0.000 0.000 0.248 213 I C 2.468 178.535 176.117 -0.084 0.000 1.107 213 I CA 1.991 63.242 61.300 -0.080 0.000 1.373 213 I CB -0.531 37.429 38.000 -0.067 0.000 1.055 213 I HN 0.472 nan 8.210 nan 0.000 0.418 214 N N 1.220 119.848 118.700 -0.120 0.000 2.453 214 N HA -0.118 4.622 4.740 0.000 0.000 0.183 214 N C 1.376 176.846 175.510 -0.067 0.000 1.041 214 N CA 1.455 54.455 53.050 -0.083 0.000 0.900 214 N CB 0.332 38.752 38.487 -0.113 0.000 0.961 214 N HN 0.472 nan 8.380 nan 0.000 0.443 215 G N 0.171 108.919 108.800 -0.087 0.000 2.168 215 G HA2 -0.200 3.760 3.960 0.000 0.000 0.197 215 G HA3 -0.200 3.760 3.960 0.000 0.000 0.197 215 G C -0.596 174.260 174.900 -0.073 0.000 0.997 215 G CA 0.113 45.168 45.100 -0.075 0.000 0.658 215 G HN 0.486 nan 8.290 nan 0.000 0.513 216 D N 0.690 121.039 120.400 -0.086 0.000 2.479 216 D HA 0.511 5.152 4.640 0.000 0.000 0.218 216 D C 1.535 177.726 176.300 -0.182 0.000 1.131 216 D CA -0.491 53.490 54.000 -0.032 0.000 0.916 216 D CB 0.073 40.874 40.800 0.002 0.000 1.022 216 D HN 0.579 nan 8.370 nan 0.000 0.515 217 R N 3.069 123.381 120.500 -0.313 0.000 2.565 217 R HA 0.131 4.472 4.340 0.000 0.000 0.347 217 R C 1.515 177.334 176.300 -0.801 0.000 1.010 217 R CA -0.558 55.088 56.100 -0.758 0.000 1.126 217 R CB -0.383 29.628 30.300 -0.482 0.000 1.331 217 R HN 0.380 nan 8.270 nan 0.000 0.552 218 W N 1.873 122.940 121.300 -0.387 0.000 2.331 218 W HA -0.220 4.440 4.660 0.000 0.000 0.291 218 W C 0.791 177.188 176.519 -0.204 0.000 1.214 218 W CA 0.675 57.889 57.345 -0.219 0.000 1.228 218 W CB -0.945 28.478 29.460 -0.062 0.000 1.135 218 W HN 0.123 nan 8.180 nan 0.000 0.537 219 F N 0.664 120.008 119.950 -1.010 0.000 2.604 219 F HA 0.279 4.806 4.527 0.000 0.000 0.298 219 F C 1.168 176.745 175.800 -0.371 0.000 1.131 219 F CA -0.357 57.106 58.000 -0.894 0.000 1.457 219 F CB -1.465 36.766 39.000 -1.282 0.000 1.095 219 F HN -0.321 nan 8.300 nan 0.000 0.574 220 L N 2.490 123.316 121.223 -0.660 0.000 2.461 220 L HA 0.105 4.445 4.340 0.000 0.000 0.272 220 L C -0.118 176.673 176.870 -0.132 0.000 1.197 220 L CA -0.136 54.489 54.840 -0.359 0.000 0.836 220 L CB 0.350 42.149 42.059 -0.434 0.000 1.105 220 L HN 0.407 nan 8.230 nan 0.000 0.477 221 N N 0.501 119.174 118.700 -0.046 0.000 2.629 221 N HA 0.277 5.017 4.740 0.000 0.000 0.279 221 N C -0.088 175.420 175.510 -0.004 0.000 1.344 221 N CA -1.003 52.074 53.050 0.044 0.000 0.789 221 N CB 0.865 39.468 38.487 0.192 0.000 1.508 221 N HN 0.371 nan 8.380 nan 0.000 0.516 222 R N -0.833 119.633 120.500 -0.056 0.000 2.313 222 R HA 0.208 4.548 4.340 0.000 0.000 0.199 222 R C -0.606 175.377 176.300 -0.529 0.000 0.958 222 R CA 0.338 56.234 56.100 -0.340 0.000 1.047 222 R CB -0.296 29.690 30.300 -0.522 0.000 0.955 222 R HN 0.496 nan 8.270 nan 0.000 0.481 223 F N -1.673 118.266 119.950 -0.018 0.000 2.535 223 F HA 0.434 4.961 4.527 0.000 0.000 0.367 223 F C 0.808 176.602 175.800 -0.009 0.000 1.096 223 F CA -0.612 57.383 58.000 -0.008 0.000 1.088 223 F CB 1.171 40.171 39.000 0.001 0.000 1.387 223 F HN -0.330 nan 8.300 nan 0.000 0.494 224 T N -1.565 113.124 114.554 0.226 0.000 2.716 224 T HA 0.637 4.987 4.350 0.000 0.000 0.286 224 T C -1.274 173.498 174.700 0.120 0.000 1.052 224 T CA -0.311 61.860 62.100 0.119 0.000 1.024 224 T CB 1.750 70.660 68.868 0.070 0.000 1.349 224 T HN 0.781 nan 8.240 nan 0.000 0.525 225 T N 0.373 114.978 114.554 0.086 0.000 2.802 225 T HA 0.598 4.948 4.350 0.000 0.000 0.311 225 T C -0.803 173.947 174.700 0.084 0.000 1.405 225 T CA -0.163 61.993 62.100 0.093 0.000 1.016 225 T CB 1.161 70.103 68.868 0.123 0.000 1.352 225 T HN 1.001 nan 8.240 nan 0.000 0.498 226 T N 1.645 116.254 114.554 0.092 0.000 2.882 226 T HA 0.439 4.789 4.350 0.000 0.000 0.287 226 T C 1.655 176.429 174.700 0.123 0.000 1.014 226 T CA -0.884 61.268 62.100 0.086 0.000 1.049 226 T CB 0.707 69.620 68.868 0.075 0.000 1.001 226 T HN 0.544 nan 8.240 nan 0.000 0.525 227 L N 0.978 122.267 121.223 0.111 0.000 2.046 227 L HA -0.122 4.218 4.340 0.000 0.000 0.208 227 L C 2.827 179.810 176.870 0.189 0.000 1.077 227 L CA 1.601 56.530 54.840 0.148 0.000 0.747 227 L CB -0.539 41.585 42.059 0.109 0.000 0.896 227 L HN 0.845 nan 8.230 nan 0.000 0.432 228 N N 0.239 119.017 118.700 0.129 0.000 2.084 228 N HA -0.227 4.513 4.740 0.000 0.000 0.190 228 N C 1.303 176.874 175.510 0.102 0.000 1.030 228 N CA 2.033 55.146 53.050 0.106 0.000 0.849 228 N CB -0.030 38.501 38.487 0.073 0.000 1.012 228 N HN 0.347 nan 8.380 nan 0.000 0.423 229 D N -0.505 119.958 120.400 0.104 0.000 2.178 229 D HA -0.101 4.539 4.640 0.000 0.000 0.201 229 D C 1.530 177.888 176.300 0.096 0.000 0.980 229 D CA 0.611 54.661 54.000 0.083 0.000 0.842 229 D CB -0.268 40.578 40.800 0.076 0.000 0.948 229 D HN 0.302 nan 8.370 nan 0.000 0.472 230 F N 1.237 121.203 119.950 0.027 0.000 2.146 230 F HA -0.104 4.423 4.527 0.000 0.000 0.298 230 F C 1.834 177.654 175.800 0.032 0.000 1.096 230 F CA 1.017 59.029 58.000 0.021 0.000 1.275 230 F CB -0.135 38.884 39.000 0.031 0.000 1.008 230 F HN -0.145 nan 8.300 nan 0.000 0.480 231 N N 1.008 119.740 118.700 0.053 0.000 2.166 231 N HA -0.159 4.582 4.740 0.000 0.000 0.186 231 N C 2.052 177.506 175.510 -0.094 0.000 1.019 231 N CA 1.592 54.625 53.050 -0.028 0.000 0.856 231 N CB -0.594 37.961 38.487 0.113 0.000 0.993 231 N HN 0.371 nan 8.380 nan 0.000 0.426 232 L N 0.285 121.477 121.223 -0.051 0.000 2.083 232 L HA -0.132 4.208 4.340 0.000 0.000 0.209 232 L C 2.189 179.014 176.870 -0.074 0.000 1.083 232 L CA 0.803 55.618 54.840 -0.041 0.000 0.752 232 L CB -0.397 41.654 42.059 -0.013 0.000 0.899 232 L HN -0.017 nan 8.230 nan 0.000 0.433 233 V N -0.177 119.654 119.914 -0.139 0.000 2.273 233 V HA -0.178 3.942 4.120 0.000 0.000 0.242 233 V C 2.745 178.759 176.094 -0.133 0.000 1.035 233 V CA 1.610 63.838 62.300 -0.120 0.000 1.013 233 V CB -0.853 30.861 31.823 -0.182 0.000 0.652 233 V HN 0.433 nan 8.190 nan 0.000 0.452 234 A N -0.278 122.275 122.820 -0.445 0.000 1.948 234 A HA -0.281 4.039 4.320 0.000 0.000 0.220 234 A C 2.179 179.732 177.584 -0.052 0.000 1.177 234 A CA 2.380 54.154 52.037 -0.437 0.000 0.636 234 A CB -0.637 17.904 19.000 -0.766 0.000 0.815 234 A HN 0.538 nan 8.150 nan 0.000 0.449 235 M N -0.867 118.709 119.600 -0.039 0.000 2.632 235 M HA -0.092 4.389 4.480 0.000 0.000 0.256 235 M C 1.981 178.284 176.300 0.005 0.000 1.080 235 M CA 1.600 56.916 55.300 0.027 0.000 1.084 235 M CB -0.192 32.416 32.600 0.014 0.000 1.439 235 M HN 0.601 nan 8.290 nan 0.000 0.509 236 K N 0.513 120.893 120.400 -0.032 0.000 2.116 236 K HA -0.113 4.207 4.320 0.000 0.000 0.203 236 K C 0.765 177.173 176.600 -0.320 0.000 1.052 236 K CA 1.250 57.417 56.287 -0.200 0.000 0.952 236 K CB -0.005 32.298 32.500 -0.327 0.000 0.729 236 K HN 0.234 nan 8.250 nan 0.000 0.446 237 Y N 1.364 121.643 120.300 -0.034 0.000 2.470 237 Y HA 0.177 4.727 4.550 0.000 0.000 0.302 237 Y C -0.065 175.940 175.900 0.174 0.000 1.194 237 Y CA -0.005 58.116 58.100 0.034 0.000 1.271 237 Y CB -0.623 37.799 38.460 -0.064 0.000 1.092 237 Y HN 0.261 nan 8.280 nan 0.000 0.513 238 N N -0.277 118.532 118.700 0.180 0.000 2.738 238 N HA -0.268 4.472 4.740 0.000 0.000 0.249 238 N C -1.407 174.246 175.510 0.240 0.000 1.047 238 N CA 0.271 53.416 53.050 0.158 0.000 0.707 238 N CB -1.620 36.919 38.487 0.087 0.000 0.937 238 N HN 0.277 nan 8.380 nan 0.000 0.545 239 Y N 0.375 120.699 120.300 0.040 0.000 2.352 239 Y HA 0.390 4.940 4.550 0.000 0.000 0.326 239 Y C 0.967 176.892 175.900 0.040 0.000 1.166 239 Y CA -0.976 57.148 58.100 0.041 0.000 1.182 239 Y CB 1.057 39.539 38.460 0.036 0.000 1.216 239 Y HN 0.199 nan 8.280 nan 0.000 0.474 240 E N 4.542 124.808 120.200 0.111 0.000 2.413 240 E HA 0.166 4.516 4.350 0.000 0.000 0.263 240 E C -2.612 174.094 176.600 0.177 0.000 1.015 240 E CA -1.527 54.933 56.400 0.100 0.000 0.916 240 E CB 0.447 30.168 29.700 0.034 0.000 0.947 240 E HN 0.210 nan 8.360 nan 0.000 0.440 241 P HA -0.010 nan 4.420 nan 0.000 0.268 241 P C -1.094 176.380 177.300 0.290 0.000 1.204 241 P CA -0.125 63.100 63.100 0.208 0.000 0.768 241 P CB 0.446 32.242 31.700 0.160 0.000 0.842 242 L N 4.246 125.684 121.223 0.358 0.000 2.292 242 L HA 0.433 4.773 4.340 0.000 0.000 0.284 242 L C 0.479 177.550 176.870 0.336 0.000 1.065 242 L CA 0.389 55.474 54.840 0.407 0.000 0.806 242 L CB 0.573 42.847 42.059 0.358 0.000 1.175 242 L HN 0.445 nan 8.230 nan 0.000 0.431 243 T N 0.571 115.344 114.554 0.365 0.000 2.948 243 T HA 0.310 4.660 4.350 0.000 0.000 0.285 243 T C 0.662 175.381 174.700 0.033 0.000 1.019 243 T CA -0.619 61.523 62.100 0.071 0.000 1.013 243 T CB 1.191 69.953 68.868 -0.177 0.000 1.117 243 T HN 0.591 nan 8.240 nan 0.000 0.533 244 Q N 0.123 119.923 119.800 -0.000 0.000 2.167 244 Q HA -0.105 4.235 4.340 0.000 0.000 0.202 244 Q C 1.659 177.650 176.000 -0.014 0.000 0.970 244 Q CA 1.739 57.548 55.803 0.011 0.000 0.855 244 Q CB -0.471 28.273 28.738 0.010 0.000 0.911 244 Q HN 0.858 nan 8.270 nan 0.000 0.438 245 D N -0.255 120.089 120.400 -0.094 0.000 2.144 245 D HA -0.172 4.468 4.640 0.000 0.000 0.199 245 D C 1.676 177.953 176.300 -0.040 0.000 0.984 245 D CA 1.050 54.992 54.000 -0.098 0.000 0.834 245 D CB 0.173 40.874 40.800 -0.165 0.000 0.955 245 D HN 0.272 nan 8.370 nan 0.000 0.465 246 H N -0.565 118.542 119.070 0.062 0.000 2.357 246 H HA -0.029 4.528 4.556 0.000 0.000 0.301 246 H C 2.412 177.772 175.328 0.054 0.000 1.082 246 H CA 0.983 57.070 56.048 0.066 0.000 1.342 246 H CB -0.659 29.149 29.762 0.078 0.000 1.389 246 H HN 0.097 nan 8.280 nan 0.000 0.511 247 V N 1.585 121.595 119.914 0.160 0.000 2.282 247 V HA -0.252 3.868 4.120 0.000 0.000 0.249 247 V C 2.045 178.180 176.094 0.068 0.000 1.057 247 V CA 2.192 64.548 62.300 0.093 0.000 1.032 247 V CB -0.394 31.466 31.823 0.061 0.000 0.645 247 V HN 0.329 nan 8.190 nan 0.000 0.447 248 D N -0.241 120.194 120.400 0.058 0.000 2.178 248 D HA -0.094 4.546 4.640 0.000 0.000 0.201 248 D C 1.997 178.331 176.300 0.057 0.000 0.980 248 D CA 1.148 55.175 54.000 0.045 0.000 0.842 248 D CB -0.209 40.612 40.800 0.036 0.000 0.948 248 D HN 0.424 nan 8.370 nan 0.000 0.472 249 I N 0.215 120.838 120.570 0.089 0.000 2.493 249 I HA -0.176 3.995 4.170 0.000 0.000 0.254 249 I C 1.882 178.044 176.117 0.076 0.000 1.160 249 I CA 0.556 61.924 61.300 0.113 0.000 1.445 249 I CB -0.013 38.086 38.000 0.165 0.000 1.086 249 I HN -0.031 nan 8.210 nan 0.000 0.433 250 L N 0.454 121.701 121.223 0.040 0.000 2.599 250 L HA 0.063 4.403 4.340 0.000 0.000 0.230 250 L C 2.432 179.218 176.870 -0.140 0.000 1.141 250 L CA 0.207 55.009 54.840 -0.063 0.000 0.877 250 L CB -0.599 41.444 42.059 -0.028 0.000 1.009 250 L HN 0.241 nan 8.230 nan 0.000 0.447 251 G N 1.481 110.246 108.800 -0.058 0.000 2.491 251 G HA2 -0.223 3.737 3.960 0.000 0.000 0.218 251 G HA3 -0.223 3.737 3.960 0.000 0.000 0.218 251 G C -0.668 174.171 174.900 -0.102 0.000 1.180 251 G CA 0.714 45.777 45.100 -0.062 0.000 0.774 251 G HN 0.317 nan 8.290 nan 0.000 0.562 252 P HA -0.037 nan 4.420 nan 0.000 0.215 252 P C 2.075 179.272 177.300 -0.172 0.000 1.153 252 P CA 0.708 63.740 63.100 -0.114 0.000 0.853 252 P CB -0.108 31.527 31.700 -0.109 0.000 0.788 253 L N -0.996 120.061 121.223 -0.277 0.000 2.056 253 L HA -0.151 4.190 4.340 0.000 0.000 0.207 253 L C 2.623 179.220 176.870 -0.454 0.000 1.078 253 L CA 1.803 56.395 54.840 -0.413 0.000 0.749 253 L CB -1.172 40.488 42.059 -0.664 0.000 0.901 253 L HN 0.063 nan 8.230 nan 0.000 0.433 254 S N -0.023 115.372 115.700 -0.509 0.000 2.383 254 S HA -0.215 4.255 4.470 0.000 0.000 0.229 254 S C 2.083 176.663 174.600 -0.033 0.000 1.030 254 S CA 1.333 59.443 58.200 -0.150 0.000 1.002 254 S CB -0.095 63.069 63.200 -0.060 0.000 0.829 254 S HN 0.420 nan 8.310 nan 0.000 0.467 255 A N 0.659 123.435 122.820 -0.073 0.000 1.929 255 A HA -0.041 4.279 4.320 0.000 0.000 0.216 255 A C 2.195 179.757 177.584 -0.036 0.000 1.176 255 A CA 1.501 53.513 52.037 -0.041 0.000 0.628 255 A CB -0.867 18.106 19.000 -0.046 0.000 0.816 255 A HN 0.733 nan 8.150 nan 0.000 0.444 256 Q N -0.222 119.545 119.800 -0.055 0.000 2.119 256 Q HA -0.151 4.189 4.340 0.000 0.000 0.201 256 Q C 1.834 177.826 176.000 -0.013 0.000 0.972 256 Q CA 2.034 57.813 55.803 -0.041 0.000 0.847 256 Q CB -0.134 28.569 28.738 -0.058 0.000 0.903 256 Q HN 0.738 nan 8.270 nan 0.000 0.433 257 T N -4.858 109.709 114.554 0.021 0.000 3.040 257 T HA 0.286 4.636 4.350 0.000 0.000 0.250 257 T C 1.194 175.915 174.700 0.034 0.000 1.058 257 T CA 0.469 62.596 62.100 0.046 0.000 0.988 257 T CB 0.573 69.523 68.868 0.136 0.000 0.993 257 T HN 0.455 nan 8.240 nan 0.000 0.519 258 G N 1.667 110.485 108.800 0.030 0.000 2.187 258 G HA2 -0.232 3.728 3.960 0.000 0.000 0.261 258 G HA3 -0.232 3.728 3.960 0.000 0.000 0.261 258 G C -0.018 174.900 174.900 0.030 0.000 1.000 258 G CA 0.387 45.498 45.100 0.017 0.000 0.718 258 G HN 0.681 nan 8.290 nan 0.000 0.519 259 I N 1.233 121.854 120.570 0.085 0.000 2.330 259 I HA 0.565 4.735 4.170 0.000 0.000 0.289 259 I C 0.948 177.142 176.117 0.128 0.000 1.001 259 I CA -0.600 60.743 61.300 0.072 0.000 1.193 259 I CB 1.576 39.590 38.000 0.024 0.000 1.345 259 I HN 0.265 nan 8.210 nan 0.000 0.461 260 A N 5.576 128.434 122.820 0.063 0.000 2.498 260 A HA 0.173 4.493 4.320 0.000 0.000 0.239 260 A C 1.339 178.978 177.584 0.092 0.000 1.068 260 A CA -0.238 51.839 52.037 0.067 0.000 0.766 260 A CB 0.471 19.488 19.000 0.030 0.000 1.003 260 A HN 0.655 nan 8.150 nan 0.000 0.497 261 V N 2.818 122.800 119.914 0.113 0.000 2.282 261 V HA -0.278 3.842 4.120 0.000 0.000 0.249 261 V C 2.369 178.462 176.094 -0.001 0.000 1.057 261 V CA 2.397 64.766 62.300 0.114 0.000 1.032 261 V CB -0.883 30.989 31.823 0.083 0.000 0.645 261 V HN 0.809 nan 8.190 nan 0.000 0.447 262 L N -0.275 120.941 121.223 -0.011 0.000 2.362 262 L HA -0.150 4.190 4.340 0.000 0.000 0.219 262 L C 2.079 178.933 176.870 -0.027 0.000 1.134 262 L CA 1.061 55.878 54.840 -0.039 0.000 0.807 262 L CB -0.591 41.468 42.059 -0.001 0.000 0.927 262 L HN 0.372 nan 8.230 nan 0.000 0.447 263 D N -0.550 119.841 120.400 -0.014 0.000 2.162 263 D HA -0.155 4.485 4.640 0.000 0.000 0.203 263 D C 2.023 178.296 176.300 -0.045 0.000 0.967 263 D CA 0.912 54.905 54.000 -0.012 0.000 0.840 263 D CB 0.034 40.824 40.800 -0.018 0.000 0.972 263 D HN 0.111 nan 8.370 nan 0.000 0.482 264 M N 0.009 119.556 119.600 -0.090 0.000 2.175 264 M HA -0.062 4.418 4.480 0.000 0.000 0.264 264 M C 1.756 177.980 176.300 -0.126 0.000 1.063 264 M CA 1.133 56.339 55.300 -0.156 0.000 1.119 264 M CB -0.322 32.088 32.600 -0.316 0.000 1.377 264 M HN 0.022 nan 8.290 nan 0.000 0.415 265 C N -0.130 119.063 119.300 -0.177 0.000 2.425 265 C HA -0.039 4.421 4.460 0.000 0.000 0.277 265 C C 2.864 177.847 174.990 -0.012 0.000 1.280 265 C CA 0.927 59.758 59.018 -0.312 0.000 1.744 265 C CB -1.731 25.624 27.740 -0.642 0.000 1.989 265 C HN 0.701 nan 8.230 nan 0.000 0.491 266 A N 0.433 123.264 122.820 0.019 0.000 1.933 266 A HA 0.065 4.385 4.320 0.000 0.000 0.218 266 A C 2.345 179.970 177.584 0.068 0.000 1.175 266 A CA 2.014 54.101 52.037 0.082 0.000 0.628 266 A CB -0.776 18.284 19.000 0.101 0.000 0.814 266 A HN 0.570 nan 8.150 nan 0.000 0.444 267 A N -0.535 122.309 122.820 0.039 0.000 1.930 267 A HA 0.015 4.335 4.320 0.000 0.000 0.217 267 A C 2.181 179.774 177.584 0.016 0.000 1.175 267 A CA 1.348 53.413 52.037 0.046 0.000 0.627 267 A CB -0.507 18.536 19.000 0.071 0.000 0.815 267 A HN 0.506 nan 8.150 nan 0.000 0.443 268 L N -0.701 120.528 121.223 0.009 0.000 2.056 268 L HA -0.175 4.165 4.340 0.000 0.000 0.207 268 L C 2.549 179.414 176.870 -0.008 0.000 1.078 268 L CA 2.116 56.957 54.840 0.001 0.000 0.749 268 L CB -0.405 41.714 42.059 0.101 0.000 0.901 268 L HN 0.501 nan 8.230 nan 0.000 0.433 269 K N 0.185 120.638 120.400 0.089 0.000 2.001 269 K HA -0.320 4.000 4.320 0.000 0.000 0.214 269 K C 1.992 178.532 176.600 -0.100 0.000 1.050 269 K CA 2.308 58.588 56.287 -0.012 0.000 0.934 269 K CB -0.239 32.314 32.500 0.089 0.000 0.718 269 K HN 0.327 nan 8.250 nan 0.000 0.443 270 E N 0.445 120.621 120.200 -0.040 0.000 2.160 270 E HA -0.210 4.141 4.350 0.000 0.000 0.195 270 E C 2.050 178.622 176.600 -0.047 0.000 0.991 270 E CA 1.043 57.422 56.400 -0.036 0.000 0.810 270 E CB -0.026 29.679 29.700 0.009 0.000 0.742 270 E HN 0.364 nan 8.360 nan 0.000 0.466 271 L N 0.299 121.482 121.223 -0.067 0.000 2.156 271 L HA -0.150 4.190 4.340 0.000 0.000 0.208 271 L C 2.424 179.200 176.870 -0.156 0.000 1.095 271 L CA 0.591 55.390 54.840 -0.068 0.000 0.770 271 L CB -0.179 41.819 42.059 -0.102 0.000 0.914 271 L HN 0.256 nan 8.230 nan 0.000 0.439 272 L N -1.026 120.004 121.223 -0.323 0.000 2.131 272 L HA -0.162 4.178 4.340 0.000 0.000 0.206 272 L C 2.362 178.873 176.870 -0.598 0.000 1.087 272 L CA 1.073 55.513 54.840 -0.667 0.000 0.767 272 L CB -0.302 41.074 42.059 -1.139 0.000 0.917 272 L HN 0.282 nan 8.230 nan 0.000 0.441 273 Q N -0.415 119.189 119.800 -0.325 0.000 2.432 273 Q HA -0.008 4.333 4.340 0.000 0.000 0.205 273 Q C 0.725 176.716 176.000 -0.015 0.000 0.945 273 Q CA 0.589 56.339 55.803 -0.088 0.000 0.924 273 Q CB 0.256 28.967 28.738 -0.045 0.000 1.016 273 Q HN 0.422 nan 8.270 nan 0.000 0.503 274 N N -0.771 117.914 118.700 -0.026 0.000 2.143 274 N HA 0.167 4.907 4.740 0.000 0.000 0.222 274 N C 0.107 175.645 175.510 0.046 0.000 1.264 274 N CA 0.760 53.824 53.050 0.023 0.000 0.897 274 N CB 1.467 39.976 38.487 0.036 0.000 1.092 274 N HN 0.204 nan 8.380 nan 0.000 0.516 275 G N 1.383 110.201 108.800 0.031 0.000 2.749 275 G HA2 -0.299 3.661 3.960 0.000 0.000 0.242 275 G HA3 -0.299 3.661 3.960 0.000 0.000 0.242 275 G C 0.517 175.496 174.900 0.133 0.000 1.364 275 G CA 0.150 45.290 45.100 0.066 0.000 0.888 275 G HN 0.175 nan 8.290 nan 0.000 0.566 276 M N 0.283 119.978 119.600 0.158 0.000 2.428 276 M HA 0.205 4.685 4.480 0.000 0.000 0.239 276 M C 1.140 177.497 176.300 0.095 0.000 1.121 276 M CA 0.685 56.142 55.300 0.261 0.000 1.019 276 M CB -0.192 32.582 32.600 0.290 0.000 1.485 276 M HN 0.691 nan 8.290 nan 0.000 0.484 277 N N 1.034 119.761 118.700 0.045 0.000 2.754 277 N HA -0.196 4.544 4.740 0.000 0.000 0.248 277 N C 0.763 176.237 175.510 -0.061 0.000 1.093 277 N CA 0.005 53.042 53.050 -0.022 0.000 0.699 277 N CB -1.038 37.412 38.487 -0.062 0.000 1.016 277 N HN 0.716 nan 8.380 nan 0.000 0.552 278 G N -0.526 108.260 108.800 -0.023 0.000 2.220 278 G HA2 -0.396 3.564 3.960 0.000 0.000 0.269 278 G HA3 -0.396 3.564 3.960 0.000 0.000 0.269 278 G C 0.386 175.246 174.900 -0.067 0.000 0.977 278 G CA 0.901 45.982 45.100 -0.031 0.000 0.634 278 G HN 0.486 nan 8.290 nan 0.000 0.539 279 R N 0.639 121.048 120.500 -0.152 0.000 2.726 279 R HA 0.519 4.859 4.340 0.000 0.000 0.272 279 R C 0.650 176.943 176.300 -0.012 0.000 1.097 279 R CA 0.861 56.797 56.100 -0.273 0.000 1.198 279 R CB 0.303 30.082 30.300 -0.868 0.000 1.114 279 R HN 0.516 nan 8.270 nan 0.000 0.550 280 T N -1.949 112.649 114.554 0.074 0.000 2.900 280 T HA 0.570 4.920 4.350 0.000 0.000 0.295 280 T C -0.200 174.742 174.700 0.404 0.000 1.044 280 T CA -0.827 61.414 62.100 0.235 0.000 0.995 280 T CB 1.107 70.063 68.868 0.147 0.000 1.072 280 T HN 0.359 nan 8.240 nan 0.000 0.473 281 I N 3.363 124.144 120.570 0.351 0.000 2.355 281 I HA 0.363 4.533 4.170 0.000 0.000 0.288 281 I C 0.382 176.522 176.117 0.039 0.000 0.999 281 I CA -0.878 60.514 61.300 0.154 0.000 1.163 281 I CB 1.215 39.120 38.000 -0.157 0.000 1.316 281 I HN 0.788 nan 8.210 nan 0.000 0.454 282 L N 6.822 128.028 121.223 -0.028 0.000 3.634 282 L HA -0.282 4.058 4.340 0.000 0.000 0.423 282 L C 1.209 178.176 176.870 0.162 0.000 1.253 282 L CA 0.697 55.534 54.840 -0.005 0.000 0.885 282 L CB -1.520 40.435 42.059 -0.175 0.000 1.789 282 L HN 1.136 nan 8.230 nan 0.000 0.904 283 G N -0.791 108.103 108.800 0.157 0.000 2.166 283 G HA2 -0.348 3.612 3.960 0.000 0.000 0.260 283 G HA3 -0.348 3.612 3.960 0.000 0.000 0.260 283 G C 0.260 175.273 174.900 0.189 0.000 0.986 283 G CA 0.789 45.982 45.100 0.156 0.000 0.683 283 G HN 0.698 nan 8.290 nan 0.000 0.527 284 S N -1.085 114.776 115.700 0.269 0.000 2.593 284 S HA 0.703 5.173 4.470 0.000 0.000 0.297 284 S C 1.367 176.107 174.600 0.234 0.000 1.112 284 S CA 0.783 59.139 58.200 0.260 0.000 1.043 284 S CB 1.523 64.933 63.200 0.349 0.000 1.054 284 S HN 1.001 nan 8.310 nan 0.000 0.516 285 T N 0.606 115.252 114.554 0.153 0.000 3.069 285 T HA 0.363 4.713 4.350 0.000 0.000 0.252 285 T C 0.238 175.008 174.700 0.115 0.000 1.053 285 T CA -0.135 62.045 62.100 0.132 0.000 0.964 285 T CB -0.901 68.018 68.868 0.085 0.000 1.005 285 T HN 0.593 nan 8.240 nan 0.000 0.532 286 I N -2.143 118.482 120.570 0.091 0.000 3.074 286 I HA 0.625 4.795 4.170 0.000 0.000 0.310 286 I C -1.159 174.913 176.117 -0.076 0.000 1.153 286 I CA -2.038 59.277 61.300 0.024 0.000 0.993 286 I CB 1.587 39.571 38.000 -0.027 0.000 1.237 286 I HN -0.147 nan 8.210 nan 0.000 0.443 287 L N 3.255 124.420 121.223 -0.097 0.000 2.295 287 L HA 0.379 4.719 4.340 0.000 0.000 0.288 287 L C 0.113 176.669 176.870 -0.524 0.000 1.079 287 L CA -0.457 54.242 54.840 -0.236 0.000 0.830 287 L CB -0.050 42.050 42.059 0.068 0.000 1.200 287 L HN 0.532 nan 8.230 nan 0.000 0.438 288 E N 3.322 122.766 120.200 -1.260 0.000 2.414 288 E HA -0.048 4.302 4.350 0.000 0.000 0.263 288 E C 0.231 176.569 176.600 -0.437 0.000 1.000 288 E CA 0.258 56.114 56.400 -0.906 0.000 0.914 288 E CB 1.035 29.925 29.700 -1.350 0.000 0.948 288 E HN 0.556 nan 8.360 nan 0.000 0.444 289 D N 1.604 121.853 120.400 -0.252 0.000 2.563 289 D HA -0.013 4.627 4.640 0.000 0.000 0.237 289 D C -0.115 176.113 176.300 -0.120 0.000 1.282 289 D CA -0.022 53.887 54.000 -0.152 0.000 0.816 289 D CB 0.242 40.919 40.800 -0.205 0.000 1.066 289 D HN 0.319 nan 8.370 nan 0.000 0.501 290 E N 0.286 120.398 120.200 -0.146 0.000 2.736 290 E HA 0.193 4.543 4.350 0.000 0.000 0.208 290 E C -0.911 175.490 176.600 -0.332 0.000 0.996 290 E CA -0.332 55.926 56.400 -0.237 0.000 1.104 290 E CB 0.441 29.947 29.700 -0.324 0.000 1.111 290 E HN 0.145 nan 8.360 nan 0.000 0.455 291 F N 1.062 121.017 119.950 0.009 0.000 2.507 291 F HA 0.178 4.705 4.527 0.000 0.000 0.328 291 F C 0.882 176.761 175.800 0.130 0.000 1.136 291 F CA -0.850 57.222 58.000 0.121 0.000 0.930 291 F CB 1.706 40.883 39.000 0.294 0.000 1.166 291 F HN -0.174 nan 8.300 nan 0.000 0.436 292 T N 0.178 114.911 114.554 0.298 0.000 2.862 292 T HA 0.346 4.696 4.350 0.000 0.000 0.276 292 T C -2.124 172.753 174.700 0.296 0.000 0.974 292 T CA -2.029 60.220 62.100 0.249 0.000 0.966 292 T CB 1.635 70.626 68.868 0.206 0.000 1.072 292 T HN 0.216 nan 8.240 nan 0.000 0.538 293 P HA 0.017 nan 4.420 nan 0.000 0.219 293 P C 0.972 178.410 177.300 0.230 0.000 1.146 293 P CA 0.794 64.018 63.100 0.207 0.000 0.808 293 P CB -0.107 31.696 31.700 0.172 0.000 0.779 294 F N 0.313 120.339 119.950 0.126 0.000 2.128 294 F HA -0.130 4.397 4.527 0.000 0.000 0.295 294 F C 2.011 177.907 175.800 0.160 0.000 1.100 294 F CA 1.568 59.650 58.000 0.136 0.000 1.260 294 F CB -0.881 38.211 39.000 0.153 0.000 1.009 294 F HN -0.114 nan 8.300 nan 0.000 0.476 295 D N -0.112 120.514 120.400 0.377 0.000 2.123 295 D HA -0.165 4.475 4.640 0.000 0.000 0.196 295 D C 2.540 179.029 176.300 0.316 0.000 0.992 295 D CA 1.394 55.573 54.000 0.299 0.000 0.833 295 D CB -0.759 40.246 40.800 0.341 0.000 0.954 295 D HN 0.114 nan 8.370 nan 0.000 0.455 296 V N 0.906 121.031 119.914 0.351 0.000 2.287 296 V HA -0.218 3.902 4.120 0.000 0.000 0.248 296 V C 2.720 178.926 176.094 0.187 0.000 1.053 296 V CA 1.104 63.601 62.300 0.330 0.000 1.027 296 V CB -0.466 31.470 31.823 0.188 0.000 0.646 296 V HN 0.057 nan 8.190 nan 0.000 0.447 297 V N -0.005 119.954 119.914 0.074 0.000 2.343 297 V HA -0.292 3.828 4.120 0.000 0.000 0.247 297 V C 2.590 178.685 176.094 0.003 0.000 1.051 297 V CA 2.515 64.799 62.300 -0.025 0.000 1.036 297 V CB -0.757 30.956 31.823 -0.182 0.000 0.654 297 V HN 0.550 nan 8.190 nan 0.000 0.451 298 R N -0.257 120.271 120.500 0.047 0.000 2.083 298 R HA -0.249 4.092 4.340 0.000 0.000 0.237 298 R C 2.379 178.696 176.300 0.029 0.000 1.137 298 R CA 2.291 58.425 56.100 0.057 0.000 0.951 298 R CB -0.293 30.084 30.300 0.129 0.000 0.851 298 R HN 0.597 nan 8.270 nan 0.000 0.434 299 Q N -0.632 119.196 119.800 0.045 0.000 2.083 299 Q HA -0.107 4.233 4.340 0.000 0.000 0.198 299 Q C 1.894 177.919 176.000 0.042 0.000 0.969 299 Q CA 1.561 57.353 55.803 -0.018 0.000 0.838 299 Q CB 0.137 28.758 28.738 -0.196 0.000 0.900 299 Q HN 0.488 nan 8.270 nan 0.000 0.436 300 C N -0.400 118.972 119.300 0.120 0.000 2.481 300 C HA 0.072 4.532 4.460 0.000 0.000 0.275 300 C C 2.595 177.601 174.990 0.025 0.000 1.419 300 C CA 0.742 59.818 59.018 0.097 0.000 1.773 300 C CB -0.520 27.280 27.740 0.100 0.000 1.862 300 C HN 0.486 nan 8.230 nan 0.000 0.530 301 S N -0.481 115.219 115.700 -0.001 0.000 2.524 301 S HA 0.297 4.767 4.470 0.000 0.000 0.215 301 S C 1.332 175.902 174.600 -0.050 0.000 0.986 301 S CA 1.052 59.232 58.200 -0.034 0.000 0.911 301 S CB -0.268 62.897 63.200 -0.058 0.000 0.805 301 S HN 0.846 nan 8.310 nan 0.000 0.501 302 G N 1.365 110.140 108.800 -0.042 0.000 2.246 302 G HA2 -0.218 3.742 3.960 0.000 0.000 0.273 302 G HA3 -0.218 3.742 3.960 0.000 0.000 0.273 302 G C -0.010 174.827 174.900 -0.105 0.000 1.055 302 G CA 0.228 45.294 45.100 -0.055 0.000 0.851 302 G HN 0.618 nan 8.290 nan 0.000 0.500 303 V N 1.210 121.043 119.914 -0.134 0.000 2.599 303 V HA 0.465 4.585 4.120 0.000 0.000 0.300 303 V C 1.251 177.076 176.094 -0.448 0.000 1.034 303 V CA 0.846 62.977 62.300 -0.280 0.000 1.115 303 V CB 0.706 32.382 31.823 -0.244 0.000 0.934 303 V HN 0.862 nan 8.190 nan 0.000 0.485 304 T N 2.181 116.384 114.554 -0.584 0.000 2.940 304 T HA 0.858 5.208 4.350 0.000 0.000 0.288 304 T C -0.827 173.336 174.700 -0.896 0.000 1.045 304 T CA -0.627 61.149 62.100 -0.540 0.000 1.018 304 T CB 1.864 70.615 68.868 -0.194 0.000 1.151 304 T HN 0.228 nan 8.240 nan 0.000 0.529 305 F N 0.000 119.989 119.950 0.065 0.000 2.286 305 F HA 0.000 4.527 4.527 0.000 0.000 0.279 305 F CA 0.000 58.046 58.000 0.077 0.000 1.383 305 F CB 0.000 39.076 39.000 0.127 0.000 1.145 305 F HN 0.000 nan 8.300 nan 0.000 0.574