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 3ggw_1_D DATA FIRST_RESID 1 DATA SEQUENCE EVKVEESGGG LVQPGGSMKI ScVVSGLTFS NYWMSWVRQS PEKGLEWVAE DATA SEQUENCE ISDNYATYYA ESVKGKFTIS RDDSKSRLYL QLRTEDTGIY YcFLPMXXXX DATA SEQUENCE DYWGQGTSVT VSSAKTTPPS VYPLAPGXXX XXXXXSMVTL GcLVKGYFPE DATA SEQUENCE PVTVTWNSGS LSSGVHTFPA VLQSDLYTLS SSVTVPSSTW PSETVTcNVA DATA SEQUENCE HPASSTKVDK KIVPR 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 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.557 176.600 -0.072 0.000 1.382 1 E CA 0.000 56.386 56.400 -0.023 0.000 0.976 1 E CB 0.000 29.696 29.700 -0.006 0.000 0.812 2 V N 2.873 122.711 119.914 -0.128 0.000 2.583 2 V HA 0.561 4.591 4.120 -0.150 0.000 0.287 2 V C 0.123 176.118 176.094 -0.166 0.000 1.051 2 V CA -0.137 62.001 62.300 -0.270 0.000 1.010 2 V CB 1.017 32.417 31.823 -0.704 0.000 0.988 2 V HN 0.710 nan 8.190 nan 0.000 0.478 3 K N 3.551 123.866 120.400 -0.141 0.000 2.443 3 K HA 0.713 4.943 4.320 -0.150 0.000 0.252 3 K C -1.578 174.982 176.600 -0.067 0.000 0.933 3 K CA -0.620 55.627 56.287 -0.066 0.000 0.792 3 K CB 2.508 34.986 32.500 -0.038 0.000 1.185 3 K HN 0.405 nan 8.250 nan 0.000 0.425 4 V N 2.315 122.221 119.914 -0.013 0.000 2.444 4 V HA 0.335 4.365 4.120 -0.150 0.000 0.294 4 V C -0.779 175.338 176.094 0.038 0.000 1.022 4 V CA -0.663 61.639 62.300 0.005 0.000 0.850 4 V CB 1.410 33.261 31.823 0.047 0.000 0.992 4 V HN 0.789 nan 8.190 nan 0.000 0.426 5 E N 3.226 123.432 120.200 0.011 0.000 2.255 5 E HA 0.522 4.782 4.350 -0.150 0.000 0.256 5 E C -0.901 175.716 176.600 0.029 0.000 0.887 5 E CA -0.536 55.879 56.400 0.026 0.000 0.782 5 E CB 1.382 31.085 29.700 0.005 0.000 1.214 5 E HN 0.739 nan 8.360 nan 0.000 0.417 6 E N 1.497 121.740 120.200 0.072 0.000 2.319 6 E HA 0.505 4.765 4.350 -0.150 0.000 0.268 6 E C -0.723 175.926 176.600 0.082 0.000 1.050 6 E CA -0.214 56.259 56.400 0.123 0.000 0.878 6 E CB 1.600 31.423 29.700 0.204 0.000 1.066 6 E HN 0.491 nan 8.360 nan 0.000 0.406 7 S N -0.409 115.344 115.700 0.087 0.000 2.656 7 S HA 0.742 5.122 4.470 -0.150 0.000 0.273 7 S C 0.602 175.213 174.600 0.018 0.000 1.168 7 S CA -0.452 57.770 58.200 0.036 0.000 0.817 7 S CB 1.524 64.734 63.200 0.017 0.000 1.146 7 S HN 0.948 nan 8.310 nan 0.000 0.475 8 G N -0.541 108.250 108.800 -0.015 0.000 2.195 8 G HA2 0.032 3.902 3.960 -0.150 0.000 0.224 8 G HA3 0.032 3.902 3.960 -0.150 0.000 0.224 8 G C 0.648 175.498 174.900 -0.084 0.000 0.990 8 G CA 0.118 45.192 45.100 -0.045 0.000 0.639 8 G HN 1.555 nan 8.290 nan 0.000 0.514 9 G N -0.233 108.518 108.800 -0.081 0.000 2.606 9 G HA2 0.743 4.613 3.960 -0.150 0.000 0.252 9 G HA3 0.743 4.613 3.960 -0.150 0.000 0.252 9 G C 0.581 175.432 174.900 -0.081 0.000 1.206 9 G CA 0.918 45.956 45.100 -0.104 0.000 0.861 9 G HN 1.679 nan 8.290 nan 0.000 0.561 10 G N -1.066 107.686 108.800 -0.080 0.000 2.336 10 G HA2 0.482 4.352 3.960 -0.150 0.000 0.286 10 G HA3 0.482 4.352 3.960 -0.150 0.000 0.286 10 G C -1.837 173.035 174.900 -0.047 0.000 1.269 10 G CA -0.481 44.581 45.100 -0.064 0.000 0.873 10 G HN 1.183 nan 8.290 nan 0.000 0.494 11 L N 0.311 121.518 121.223 -0.027 0.000 2.309 11 L HA 0.911 5.161 4.340 -0.150 0.000 0.282 11 L C -0.392 176.493 176.870 0.025 0.000 1.036 11 L CA -0.913 53.938 54.840 0.018 0.000 0.806 11 L CB 1.526 43.615 42.059 0.050 0.000 1.220 11 L HN 1.020 nan 8.230 nan 0.000 0.429 12 V N 4.867 124.807 119.914 0.043 0.000 2.932 12 V HA 0.436 4.466 4.120 -0.150 0.000 0.307 12 V C -0.691 175.435 176.094 0.052 0.000 1.147 12 V CA -0.558 61.758 62.300 0.028 0.000 0.951 12 V CB 2.361 34.177 31.823 -0.012 0.000 1.031 12 V HN 0.909 nan 8.190 nan 0.000 0.426 13 Q N 4.573 124.398 119.800 0.042 0.000 2.312 13 Q HA 0.395 4.645 4.340 -0.150 0.000 0.236 13 Q C -2.396 173.625 176.000 0.035 0.000 0.965 13 Q CA -1.619 54.210 55.803 0.044 0.000 0.894 13 Q CB 1.246 30.002 28.738 0.030 0.000 1.225 13 Q HN 0.531 nan 8.270 nan 0.000 0.478 14 P HA -0.037 nan 4.420 nan 0.000 0.266 14 P C 0.381 177.694 177.300 0.022 0.000 1.195 14 P CA 0.864 63.983 63.100 0.032 0.000 0.768 14 P CB 0.388 32.105 31.700 0.029 0.000 0.838 15 G N 1.240 110.053 108.800 0.022 0.000 2.225 15 G HA2 -0.183 3.687 3.960 -0.150 0.000 0.254 15 G HA3 -0.183 3.687 3.960 -0.150 0.000 0.254 15 G C 0.666 175.571 174.900 0.009 0.000 0.988 15 G CA -0.003 45.105 45.100 0.014 0.000 0.625 15 G HN 0.898 nan 8.290 nan 0.000 0.527 16 G N -0.422 108.383 108.800 0.008 0.000 2.588 16 G HA2 0.578 4.447 3.960 -0.150 0.000 0.278 16 G HA3 0.578 4.447 3.960 -0.150 0.000 0.278 16 G C 0.009 174.899 174.900 -0.016 0.000 1.307 16 G CA 0.804 45.901 45.100 -0.005 0.000 1.016 16 G HN 0.955 nan 8.290 nan 0.000 0.503 17 S N -0.948 114.730 115.700 -0.036 0.000 2.599 17 S HA 0.744 5.124 4.470 -0.150 0.000 0.294 17 S C -0.531 174.014 174.600 -0.093 0.000 1.094 17 S CA -0.486 57.677 58.200 -0.062 0.000 0.931 17 S CB 1.762 64.927 63.200 -0.057 0.000 1.093 17 S HN 0.696 nan 8.310 nan 0.000 0.488 18 M N 2.139 121.652 119.600 -0.144 0.000 2.414 18 M HA 0.439 4.828 4.480 -0.150 0.000 0.287 18 M C -2.258 173.906 176.300 -0.227 0.000 1.181 18 M CA -0.425 54.769 55.300 -0.175 0.000 0.933 18 M CB 1.872 34.346 32.600 -0.211 0.000 1.732 18 M HN 0.580 nan 8.290 nan 0.000 0.486 19 K N 5.538 125.828 120.400 -0.183 0.000 2.358 19 K HA 0.679 4.909 4.320 -0.150 0.000 0.260 19 K C -1.297 175.210 176.600 -0.155 0.000 0.956 19 K CA -0.641 55.541 56.287 -0.175 0.000 0.834 19 K CB 1.224 33.664 32.500 -0.100 0.000 1.102 19 K HN 0.727 nan 8.250 nan 0.000 0.431 20 I N -0.052 120.377 120.570 -0.236 0.000 2.863 20 I HA 0.663 4.742 4.170 -0.150 0.000 0.311 20 I C -0.483 175.640 176.117 0.010 0.000 1.026 20 I CA -0.683 60.508 61.300 -0.181 0.000 1.077 20 I CB 2.092 39.867 38.000 -0.374 0.000 1.262 20 I HN 0.643 nan 8.210 nan 0.000 0.461 21 S N 2.124 117.921 115.700 0.162 0.000 2.625 21 S HA 0.815 5.195 4.470 -0.150 0.000 0.271 21 S C -0.752 173.993 174.600 0.241 0.000 1.161 21 S CA -0.556 57.773 58.200 0.214 0.000 0.820 21 S CB 1.330 64.498 63.200 -0.054 0.000 1.137 21 S HN 1.342 nan 8.310 nan 0.000 0.470 22 c N 0.140 118.770 118.600 0.051 0.000 2.994 22 c HA 0.931 5.410 4.570 -0.150 0.000 0.305 22 c C -0.432 173.554 174.090 -0.172 0.000 1.251 22 c CA -0.707 55.595 56.329 -0.045 0.000 1.478 22 c CB 0.661 43.113 42.510 -0.097 0.000 1.922 22 c HN 1.114 nan 8.230 nan 0.000 0.472 23 V N 2.584 122.411 119.914 -0.145 0.000 2.555 23 V HA 0.825 4.854 4.120 -0.150 0.000 0.302 23 V C -0.634 175.372 176.094 -0.145 0.000 1.038 23 V CA -0.219 61.958 62.300 -0.205 0.000 0.887 23 V CB 1.913 33.640 31.823 -0.161 0.000 0.991 23 V HN 0.963 nan 8.190 nan 0.000 0.434 24 V N 6.139 125.951 119.914 -0.170 0.000 2.495 24 V HA 0.761 4.790 4.120 -0.150 0.000 0.298 24 V C -0.053 175.998 176.094 -0.072 0.000 1.031 24 V CA -0.182 62.079 62.300 -0.065 0.000 0.871 24 V CB 1.950 33.839 31.823 0.109 0.000 0.988 24 V HN 1.075 nan 8.190 nan 0.000 0.432 25 S N 1.881 117.533 115.700 -0.080 0.000 2.570 25 S HA 0.858 5.238 4.470 -0.150 0.000 0.286 25 S C 0.511 175.052 174.600 -0.098 0.000 1.099 25 S CA 0.015 58.173 58.200 -0.069 0.000 0.913 25 S CB 1.962 65.126 63.200 -0.060 0.000 1.085 25 S HN 2.161 nan 8.310 nan 0.000 0.480 26 G N -0.079 108.677 108.800 -0.074 0.000 2.176 26 G HA2 -0.072 3.798 3.960 -0.150 0.000 0.232 26 G HA3 -0.072 3.798 3.960 -0.150 0.000 0.232 26 G C -0.431 174.408 174.900 -0.102 0.000 0.986 26 G CA 0.374 45.421 45.100 -0.090 0.000 0.643 26 G HN 1.690 nan 8.290 nan 0.000 0.522 27 L N -3.973 117.202 121.223 -0.081 0.000 2.654 27 L HA 0.898 5.148 4.340 -0.150 0.000 0.257 27 L C -0.071 176.857 176.870 0.097 0.000 1.093 27 L CA -0.991 53.833 54.840 -0.027 0.000 0.903 27 L CB 0.417 42.355 42.059 -0.201 0.000 1.520 27 L HN -0.061 nan 8.230 nan 0.000 0.402 28 T N 1.495 116.183 114.554 0.223 0.000 2.863 28 T HA 0.205 4.465 4.350 -0.150 0.000 0.299 28 T C 0.736 175.649 174.700 0.354 0.000 0.973 28 T CA 0.144 62.387 62.100 0.238 0.000 0.994 28 T CB -0.543 68.421 68.868 0.159 0.000 0.961 28 T HN 0.542 nan 8.240 nan 0.000 0.552 29 F N 3.787 123.828 119.950 0.151 0.000 2.087 29 F HA -0.242 4.244 4.527 -0.069 0.000 0.299 29 F C 2.490 178.423 175.800 0.222 0.000 1.100 29 F CA 2.136 60.233 58.000 0.161 0.000 1.226 29 F CB -0.352 38.684 39.000 0.060 0.000 0.983 29 F HN 0.569 nan 8.300 nan 0.000 0.479 30 S N -0.671 115.165 115.700 0.226 0.000 2.500 30 S HA -0.205 4.175 4.470 -0.150 0.000 0.239 30 S C 1.308 175.887 174.600 -0.034 0.000 0.989 30 S CA 1.409 59.672 58.200 0.105 0.000 0.951 30 S CB -1.162 62.146 63.200 0.181 0.000 0.759 30 S HN 0.682 nan 8.310 nan 0.000 0.523 31 N N -0.417 118.221 118.700 -0.102 0.000 2.336 31 N HA 0.211 4.861 4.740 -0.150 0.000 0.189 31 N C -1.034 174.116 175.510 -0.600 0.000 1.113 31 N CA -0.030 52.811 53.050 -0.348 0.000 0.858 31 N CB 0.235 38.433 38.487 -0.483 0.000 0.970 31 N HN 0.427 nan 8.380 nan 0.000 0.471 32 Y N -0.424 119.780 120.300 -0.160 0.000 2.393 32 Y HA 0.310 4.770 4.550 -0.151 0.000 0.341 32 Y C -0.329 175.544 175.900 -0.045 0.000 0.988 32 Y CA -1.411 56.594 58.100 -0.157 0.000 1.078 32 Y CB 0.622 38.958 38.460 -0.208 0.000 1.203 32 Y HN -0.041 nan 8.280 nan 0.000 0.453 33 W N 4.030 125.290 121.300 -0.066 0.000 2.181 33 W HA 0.332 4.898 4.660 -0.157 0.000 0.335 33 W C -0.379 176.067 176.519 -0.122 0.000 1.310 33 W CA -1.045 56.250 57.345 -0.083 0.000 1.226 33 W CB 0.024 29.434 29.460 -0.083 0.000 1.155 33 W HN 0.236 nan 8.180 nan 0.000 0.565 34 M N 2.196 121.861 119.600 0.108 0.000 2.501 34 M HA 0.355 4.745 4.480 -0.150 0.000 0.293 34 M C -0.161 176.140 176.300 0.003 0.000 1.192 34 M CA -0.872 54.409 55.300 -0.031 0.000 0.886 34 M CB 1.967 34.524 32.600 -0.072 0.000 1.710 34 M HN 0.450 nan 8.290 nan 0.000 0.457 35 S N 0.596 116.258 115.700 -0.064 0.000 2.618 35 S HA 0.811 5.191 4.470 -0.150 0.000 0.277 35 S C -2.115 172.425 174.600 -0.100 0.000 1.138 35 S CA -0.754 57.477 58.200 0.051 0.000 0.844 35 S CB 1.721 65.128 63.200 0.344 0.000 1.127 35 S HN 0.664 nan 8.310 nan 0.000 0.474 36 W N 0.791 122.150 121.300 0.098 0.000 2.529 36 W HA 0.692 5.234 4.660 -0.197 0.000 0.321 36 W C -1.072 175.515 176.519 0.113 0.000 1.047 36 W CA -0.638 56.794 57.345 0.146 0.000 1.216 36 W CB 2.075 31.634 29.460 0.164 0.000 1.357 36 W HN 0.575 nan 8.180 nan 0.000 0.489 37 V N 4.624 124.810 119.914 0.453 0.000 2.531 37 V HA 0.524 4.554 4.120 -0.150 0.000 0.301 37 V C -0.095 176.216 176.094 0.361 0.000 1.034 37 V CA -1.268 61.249 62.300 0.361 0.000 0.865 37 V CB 1.412 33.421 31.823 0.309 0.000 0.995 37 V HN 0.592 nan 8.190 nan 0.000 0.424 38 R N 3.630 124.196 120.500 0.110 0.000 2.720 38 R HA 0.796 5.046 4.340 -0.150 0.000 0.272 38 R C -0.840 175.490 176.300 0.050 0.000 0.991 38 R CA -0.846 55.164 56.100 -0.149 0.000 1.010 38 R CB 2.178 31.977 30.300 -0.834 0.000 1.141 38 R HN 0.661 nan 8.270 nan 0.000 0.494 39 Q N 1.649 121.497 119.800 0.081 0.000 2.321 39 Q HA 0.352 4.602 4.340 -0.150 0.000 0.270 39 Q C -1.609 174.442 176.000 0.084 0.000 1.032 39 Q CA -0.585 55.298 55.803 0.134 0.000 0.784 39 Q CB 2.094 31.000 28.738 0.280 0.000 1.264 39 Q HN 0.908 nan 8.270 nan 0.000 0.448 40 S N 2.170 117.912 115.700 0.070 0.000 2.595 40 S HA 0.565 4.944 4.470 -0.150 0.000 0.281 40 S C -2.396 172.242 174.600 0.063 0.000 1.117 40 S CA -1.245 56.998 58.200 0.071 0.000 0.873 40 S CB 1.757 64.999 63.200 0.070 0.000 1.108 40 S HN 0.483 nan 8.310 nan 0.000 0.477 41 P HA -0.146 nan 4.420 nan 0.000 0.216 41 P C 1.275 178.603 177.300 0.048 0.000 1.153 41 P CA 1.402 64.535 63.100 0.055 0.000 0.858 41 P CB 0.050 31.787 31.700 0.061 0.000 0.789 42 E N -0.570 119.661 120.200 0.051 0.000 2.230 42 E HA -0.064 4.196 4.350 -0.150 0.000 0.192 42 E C 1.483 178.109 176.600 0.043 0.000 0.987 42 E CA 1.032 57.459 56.400 0.045 0.000 0.841 42 E CB -0.474 29.254 29.700 0.046 0.000 0.783 42 E HN 0.279 nan 8.360 nan 0.000 0.481 43 K N 0.272 120.700 120.400 0.047 0.000 2.412 43 K HA 0.192 4.422 4.320 -0.150 0.000 0.202 43 K C 0.872 177.500 176.600 0.048 0.000 1.102 43 K CA 0.518 56.834 56.287 0.048 0.000 1.027 43 K CB 1.486 34.019 32.500 0.054 0.000 0.931 43 K HN 0.199 nan 8.250 nan 0.000 0.557 44 G N 2.030 110.856 108.800 0.044 0.000 2.552 44 G HA2 -0.308 3.562 3.960 -0.150 0.000 0.265 44 G HA3 -0.308 3.562 3.960 -0.150 0.000 0.265 44 G C -0.313 174.618 174.900 0.050 0.000 1.234 44 G CA -0.424 44.698 45.100 0.037 0.000 0.944 44 G HN 0.160 nan 8.290 nan 0.000 0.568 45 L N 1.186 122.435 121.223 0.043 0.000 2.360 45 L HA 0.532 4.782 4.340 -0.150 0.000 0.276 45 L C 0.620 177.560 176.870 0.117 0.000 1.121 45 L CA 0.144 55.030 54.840 0.077 0.000 0.845 45 L CB 1.161 43.247 42.059 0.045 0.000 1.143 45 L HN 0.671 nan 8.230 nan 0.000 0.452 46 E N 3.671 123.963 120.200 0.153 0.000 2.316 46 E HA 0.092 4.352 4.350 -0.150 0.000 0.254 46 E C -1.408 175.348 176.600 0.259 0.000 0.902 46 E CA -0.747 55.762 56.400 0.181 0.000 0.801 46 E CB 1.058 30.828 29.700 0.118 0.000 1.270 46 E HN 0.498 nan 8.360 nan 0.000 0.414 47 W N 5.822 127.195 121.300 0.121 0.000 2.251 47 W HA 0.126 4.697 4.660 -0.148 0.000 0.327 47 W C 0.510 177.143 176.519 0.191 0.000 1.361 47 W CA 0.326 57.769 57.345 0.162 0.000 1.234 47 W CB 0.903 30.448 29.460 0.141 0.000 1.212 47 W HN 0.372 nan 8.180 nan 0.000 0.557 48 V N 2.404 122.095 119.914 -0.371 0.000 3.371 48 V HA 0.668 4.698 4.120 -0.150 0.000 0.246 48 V C 0.374 176.111 176.094 -0.596 0.000 1.303 48 V CA 0.356 62.469 62.300 -0.311 0.000 1.156 48 V CB -0.548 31.356 31.823 0.136 0.000 0.929 48 V HN 0.944 nan 8.190 nan 0.000 0.459 49 A N -0.146 122.200 122.820 -0.789 0.000 2.577 49 A HA 0.809 5.039 4.320 -0.150 0.000 0.297 49 A C -1.138 176.268 177.584 -0.297 0.000 1.060 49 A CA -0.273 51.458 52.037 -0.510 0.000 0.697 49 A CB 1.910 20.911 19.000 0.001 0.000 1.281 49 A HN 0.428 nan 8.150 nan 0.000 0.402 50 E N 1.005 121.138 120.200 -0.111 0.000 2.356 50 E HA 0.749 5.009 4.350 -0.150 0.000 0.275 50 E C -1.594 175.084 176.600 0.130 0.000 0.904 50 E CA -0.478 56.023 56.400 0.168 0.000 0.757 50 E CB 2.091 32.060 29.700 0.449 0.000 1.232 50 E HN 0.743 nan 8.360 nan 0.000 0.442 51 I N 1.562 122.199 120.570 0.112 0.000 3.322 51 I HA 0.229 4.309 4.170 -0.150 0.000 0.313 51 I C 0.799 176.925 176.117 0.016 0.000 1.129 51 I CA 0.122 61.479 61.300 0.094 0.000 0.963 51 I CB 1.779 39.859 38.000 0.133 0.000 1.273 51 I HN 0.896 nan 8.210 nan 0.000 0.473 52 S N 0.597 116.152 115.700 -0.242 0.000 2.434 52 S HA -0.323 4.057 4.470 -0.150 0.000 0.303 52 S C 0.636 175.174 174.600 -0.103 0.000 1.373 52 S CA 2.207 60.329 58.200 -0.131 0.000 1.298 52 S CB -1.436 61.720 63.200 -0.074 0.000 1.581 52 S HN 0.790 nan 8.310 nan 0.000 0.788 53 D N 1.705 122.030 120.400 -0.126 0.000 2.342 53 D HA 0.193 4.743 4.640 -0.150 0.000 0.221 53 D C 0.691 176.933 176.300 -0.096 0.000 1.101 53 D CA 0.162 54.115 54.000 -0.079 0.000 0.837 53 D CB -0.491 40.274 40.800 -0.058 0.000 0.938 53 D HN 0.580 nan 8.370 nan 0.000 0.508 54 N N 0.886 119.488 118.700 -0.163 0.000 2.735 54 N HA -0.266 4.384 4.740 -0.150 0.000 0.248 54 N C -0.798 174.721 175.510 0.014 0.000 1.083 54 N CA 0.304 53.289 53.050 -0.110 0.000 0.703 54 N CB -1.120 37.355 38.487 -0.020 0.000 1.005 54 N HN 0.276 nan 8.380 nan 0.000 0.550 55 Y N -3.642 116.662 120.300 0.006 0.000 3.305 55 Y HA -0.305 4.158 4.550 -0.146 0.000 0.212 55 Y C 1.120 177.003 175.900 -0.028 0.000 1.248 55 Y CA 0.633 58.737 58.100 0.007 0.000 1.359 55 Y CB -2.157 36.324 38.460 0.035 0.000 1.407 55 Y HN 0.396 nan 8.280 nan 0.000 0.572 56 A N 0.735 123.575 122.820 0.033 0.000 2.546 56 A HA 0.437 4.667 4.320 -0.150 0.000 0.243 56 A C 0.934 178.431 177.584 -0.145 0.000 1.063 56 A CA 0.756 52.737 52.037 -0.092 0.000 0.757 56 A CB 0.096 19.036 19.000 -0.100 0.000 0.991 56 A HN 0.670 nan 8.150 nan 0.000 0.503 57 T N -0.291 114.056 114.554 -0.344 0.000 2.932 57 T HA 0.767 5.027 4.350 -0.150 0.000 0.289 57 T C -0.899 173.374 174.700 -0.711 0.000 1.039 57 T CA -0.574 61.340 62.100 -0.311 0.000 1.024 57 T CB 1.125 69.915 68.868 -0.131 0.000 1.090 57 T HN 0.514 nan 8.240 nan 0.000 0.496 58 Y N -0.608 119.497 120.300 -0.325 0.000 2.513 58 Y HA 0.617 5.075 4.550 -0.153 0.000 0.340 58 Y C -1.305 174.316 175.900 -0.465 0.000 1.055 58 Y CA -1.225 56.794 58.100 -0.135 0.000 1.020 58 Y CB 1.958 40.498 38.460 0.134 0.000 1.301 58 Y HN 0.745 nan 8.280 nan 0.000 0.453 59 Y N 0.347 120.777 120.300 0.217 0.000 2.524 59 Y HA 0.728 5.186 4.550 -0.153 0.000 0.347 59 Y C 0.034 175.973 175.900 0.066 0.000 1.005 59 Y CA -1.611 56.484 58.100 -0.008 0.000 1.025 59 Y CB 1.841 40.305 38.460 0.006 0.000 1.275 59 Y HN 0.751 nan 8.280 nan 0.000 0.460 60 A N 1.284 124.143 122.820 0.066 0.000 2.462 60 A HA 0.149 4.379 4.320 -0.150 0.000 0.243 60 A C 1.251 178.924 177.584 0.148 0.000 1.076 60 A CA -0.147 52.015 52.037 0.208 0.000 0.773 60 A CB 0.344 19.422 19.000 0.130 0.000 1.010 60 A HN 0.957 nan 8.150 nan 0.000 0.493 61 E N 1.515 121.806 120.200 0.151 0.000 2.118 61 E HA -0.183 4.077 4.350 -0.150 0.000 0.195 61 E C 2.141 178.748 176.600 0.013 0.000 0.992 61 E CA 2.108 58.559 56.400 0.085 0.000 0.804 61 E CB -0.170 29.581 29.700 0.085 0.000 0.741 61 E HN 0.850 nan 8.360 nan 0.000 0.458 62 S N -0.922 114.778 115.700 0.001 0.000 2.469 62 S HA -0.132 4.248 4.470 -0.150 0.000 0.238 62 S C 1.696 176.193 174.600 -0.173 0.000 0.998 62 S CA 1.065 59.230 58.200 -0.059 0.000 0.957 62 S CB -0.141 63.038 63.200 -0.035 0.000 0.764 62 S HN 0.264 nan 8.310 nan 0.000 0.514 63 V N -3.401 116.376 119.914 -0.229 0.000 3.432 63 V HA 0.459 4.489 4.120 -0.150 0.000 0.298 63 V C 0.158 176.051 176.094 -0.336 0.000 1.464 63 V CA -0.821 61.189 62.300 -0.484 0.000 1.046 63 V CB -0.678 30.597 31.823 -0.914 0.000 0.887 63 V HN 0.138 nan 8.190 nan 0.000 0.441 64 K N 1.830 122.115 120.400 -0.192 0.000 2.511 64 K HA 0.393 4.623 4.320 -0.150 0.000 0.280 64 K C 1.387 177.859 176.600 -0.212 0.000 1.008 64 K CA 1.283 57.441 56.287 -0.216 0.000 1.050 64 K CB 0.313 32.760 32.500 -0.089 0.000 0.889 64 K HN 0.764 nan 8.250 nan 0.000 0.484 65 G N 2.718 111.361 108.800 -0.261 0.000 2.212 65 G HA2 -0.327 3.543 3.960 -0.150 0.000 0.266 65 G HA3 -0.327 3.543 3.960 -0.150 0.000 0.266 65 G C 0.785 175.620 174.900 -0.108 0.000 0.978 65 G CA 0.638 45.640 45.100 -0.163 0.000 0.632 65 G HN 0.654 nan 8.290 nan 0.000 0.537 66 K N -1.348 118.989 120.400 -0.104 0.000 2.287 66 K HA 0.336 4.566 4.320 -0.150 0.000 0.199 66 K C 0.087 176.854 176.600 0.279 0.000 1.061 66 K CA 0.321 56.633 56.287 0.041 0.000 0.976 66 K CB 0.493 32.985 32.500 -0.013 0.000 0.898 66 K HN 0.229 nan 8.250 nan 0.000 0.492 67 F N 1.289 121.145 119.950 -0.157 0.000 2.480 67 F HA 0.350 4.794 4.527 -0.139 0.000 0.329 67 F C 0.035 175.752 175.800 -0.138 0.000 1.091 67 F CA -1.069 56.869 58.000 -0.103 0.000 0.972 67 F CB 1.960 40.959 39.000 -0.001 0.000 1.150 67 F HN -0.298 nan 8.300 nan 0.000 0.467 68 T N 4.366 119.018 114.554 0.163 0.000 2.881 68 T HA 0.467 4.726 4.350 -0.150 0.000 0.291 68 T C -0.466 174.398 174.700 0.274 0.000 0.990 68 T CA -0.396 61.841 62.100 0.229 0.000 0.976 68 T CB 1.536 70.458 68.868 0.091 0.000 0.970 68 T HN 0.496 nan 8.240 nan 0.000 0.438 69 I N 3.529 124.349 120.570 0.416 0.000 2.440 69 I HA 0.659 4.739 4.170 -0.150 0.000 0.294 69 I C -0.058 176.213 176.117 0.256 0.000 0.995 69 I CA 0.125 61.616 61.300 0.318 0.000 1.306 69 I CB 0.752 38.920 38.000 0.280 0.000 1.407 69 I HN 0.833 nan 8.210 nan 0.000 0.501 70 S N 6.761 122.637 115.700 0.294 0.000 2.596 70 S HA 0.674 5.054 4.470 -0.150 0.000 0.270 70 S C -1.073 173.727 174.600 0.334 0.000 1.155 70 S CA -1.108 57.227 58.200 0.225 0.000 0.827 70 S CB 1.983 65.263 63.200 0.134 0.000 1.130 70 S HN 0.849 nan 8.310 nan 0.000 0.467 71 R N 0.173 120.808 120.500 0.224 0.000 2.795 71 R HA 0.689 4.939 4.340 -0.150 0.000 0.275 71 R C -2.024 174.416 176.300 0.233 0.000 0.981 71 R CA -0.677 55.610 56.100 0.312 0.000 0.917 71 R CB 1.658 32.189 30.300 0.386 0.000 1.202 71 R HN 0.611 nan 8.270 nan 0.000 0.469 72 D N 1.511 122.083 120.400 0.286 0.000 2.438 72 D HA 0.141 4.691 4.640 -0.150 0.000 0.257 72 D C -0.292 176.090 176.300 0.137 0.000 1.148 72 D CA -0.383 53.734 54.000 0.194 0.000 0.902 72 D CB 1.279 42.228 40.800 0.248 0.000 1.062 72 D HN 0.471 nan 8.370 nan 0.000 0.518 73 D N 0.862 121.415 120.400 0.255 0.000 2.221 73 D HA -0.178 4.371 4.640 -0.150 0.000 0.204 73 D C 1.974 178.369 176.300 0.158 0.000 0.982 73 D CA 1.082 55.278 54.000 0.327 0.000 0.857 73 D CB 0.160 41.180 40.800 0.367 0.000 0.934 73 D HN 0.487 nan 8.370 nan 0.000 0.475 74 S N -0.029 115.732 115.700 0.101 0.000 2.423 74 S HA -0.082 4.298 4.470 -0.150 0.000 0.231 74 S C 1.556 176.159 174.600 0.004 0.000 1.014 74 S CA 0.699 58.933 58.200 0.057 0.000 0.965 74 S CB -0.025 63.207 63.200 0.054 0.000 0.785 74 S HN 0.161 nan 8.310 nan 0.000 0.495 75 K N 0.652 121.030 120.400 -0.038 0.000 2.358 75 K HA 0.319 4.549 4.320 -0.150 0.000 0.197 75 K C -0.082 176.369 176.600 -0.249 0.000 1.025 75 K CA 0.342 56.572 56.287 -0.094 0.000 1.104 75 K CB 0.382 32.855 32.500 -0.046 0.000 0.855 75 K HN 0.270 nan 8.250 nan 0.000 0.531 76 S N 1.339 116.802 115.700 -0.396 0.000 3.682 76 S HA -0.183 4.197 4.470 -0.150 0.000 0.354 76 S C -0.221 173.628 174.600 -1.251 0.000 1.034 76 S CA 0.714 58.350 58.200 -0.941 0.000 1.084 76 S CB -1.011 61.929 63.200 -0.433 0.000 0.903 76 S HN 0.418 nan 8.310 nan 0.000 0.470 77 R N -0.093 119.807 120.500 -1.000 0.000 2.599 77 R HA 0.709 4.959 4.340 -0.150 0.000 0.295 77 R C -0.765 175.202 176.300 -0.554 0.000 0.963 77 R CA -0.792 54.879 56.100 -0.714 0.000 0.883 77 R CB 0.916 30.886 30.300 -0.551 0.000 1.171 77 R HN 0.216 nan 8.270 nan 0.000 0.450 78 L N 3.589 124.587 121.223 -0.376 0.000 2.331 78 L HA 0.541 4.791 4.340 -0.150 0.000 0.275 78 L C -1.595 175.176 176.870 -0.164 0.000 1.022 78 L CA -0.329 54.473 54.840 -0.062 0.000 0.812 78 L CB 1.280 43.370 42.059 0.052 0.000 1.257 78 L HN 0.547 nan 8.230 nan 0.000 0.435 79 Y N 4.012 124.556 120.300 0.407 0.000 2.536 79 Y HA 0.706 5.230 4.550 -0.043 0.000 0.347 79 Y C -0.970 175.115 175.900 0.308 0.000 1.000 79 Y CA -0.880 57.414 58.100 0.323 0.000 1.051 79 Y CB 1.964 40.494 38.460 0.118 0.000 1.259 79 Y HN 0.446 nan 8.280 nan 0.000 0.468 80 L N 2.652 123.890 121.223 0.026 0.000 2.439 80 L HA 0.530 4.780 4.340 -0.150 0.000 0.270 80 L C -1.125 175.530 176.870 -0.358 0.000 0.972 80 L CA -0.588 54.037 54.840 -0.359 0.000 0.836 80 L CB 1.745 43.083 42.059 -1.201 0.000 1.255 80 L HN 0.692 nan 8.230 nan 0.000 0.404 81 Q N 4.456 124.116 119.800 -0.232 0.000 2.245 81 Q HA 0.888 5.138 4.340 -0.150 0.000 0.256 81 Q C -1.893 173.924 176.000 -0.304 0.000 0.942 81 Q CA -0.091 55.581 55.803 -0.217 0.000 0.896 81 Q CB 1.410 30.086 28.738 -0.104 0.000 1.272 81 Q HN 0.711 nan 8.270 nan 0.000 0.442 82 L N 2.663 123.928 121.223 0.071 0.000 2.731 82 L HA 0.537 4.787 4.340 -0.150 0.000 0.256 82 L C -0.820 176.094 176.870 0.074 0.000 0.947 82 L CA -0.726 54.173 54.840 0.099 0.000 0.914 82 L CB 2.069 44.169 42.059 0.068 0.000 1.470 82 L HN 0.656 nan 8.230 nan 0.000 0.421 83 R N -0.614 119.938 120.500 0.087 0.000 2.919 83 R HA 0.495 4.745 4.340 -0.150 0.000 0.260 83 R C 0.748 177.098 176.300 0.083 0.000 1.067 83 R CA -0.193 55.948 56.100 0.067 0.000 1.003 83 R CB 1.673 32.002 30.300 0.049 0.000 1.192 83 R HN 0.795 nan 8.270 nan 0.000 0.488 84 T N -1.434 113.162 114.554 0.070 0.000 2.759 84 T HA -0.166 4.094 4.350 -0.150 0.000 0.269 84 T C 1.065 175.823 174.700 0.097 0.000 1.042 84 T CA 1.549 63.699 62.100 0.082 0.000 1.140 84 T CB -0.169 68.738 68.868 0.064 0.000 0.864 84 T HN 0.583 nan 8.240 nan 0.000 0.455 85 E N 1.530 121.781 120.200 0.085 0.000 2.418 85 E HA 0.009 4.269 4.350 -0.150 0.000 0.197 85 E C 1.539 178.212 176.600 0.122 0.000 1.026 85 E CA 0.690 57.142 56.400 0.088 0.000 0.862 85 E CB -0.262 29.475 29.700 0.062 0.000 0.799 85 E HN 0.580 nan 8.360 nan 0.000 0.518 86 D N 0.595 121.091 120.400 0.160 0.000 2.349 86 D HA -0.023 4.527 4.640 -0.150 0.000 0.224 86 D C -0.036 176.454 176.300 0.318 0.000 1.029 86 D CA 0.445 54.606 54.000 0.269 0.000 0.879 86 D CB -0.072 40.920 40.800 0.319 0.000 0.906 86 D HN 0.053 nan 8.370 nan 0.000 0.528 87 T N 0.868 115.555 114.554 0.221 0.000 2.908 87 T HA 0.416 4.676 4.350 -0.150 0.000 0.301 87 T C 0.653 175.489 174.700 0.227 0.000 1.019 87 T CA 0.319 62.547 62.100 0.214 0.000 1.152 87 T CB 1.141 70.106 68.868 0.161 0.000 0.966 87 T HN 0.270 nan 8.240 nan 0.000 0.540 88 G N 2.135 111.100 108.800 0.275 0.000 2.317 88 G HA2 0.393 4.262 3.960 -0.150 0.000 0.293 88 G HA3 0.393 4.262 3.960 -0.150 0.000 0.293 88 G C -1.603 173.425 174.900 0.212 0.000 1.287 88 G CA -1.076 44.128 45.100 0.173 0.000 0.850 88 G HN 0.693 nan 8.290 nan 0.000 0.515 89 I N 0.708 121.335 120.570 0.095 0.000 2.325 89 I HA 0.350 4.430 4.170 -0.150 0.000 0.291 89 I C -0.915 175.189 176.117 -0.021 0.000 1.019 89 I CA -0.559 60.758 61.300 0.028 0.000 1.302 89 I CB 1.034 38.975 38.000 -0.099 0.000 1.401 89 I HN 0.314 nan 8.210 nan 0.000 0.485 90 Y N 6.120 126.392 120.300 -0.048 0.000 2.353 90 Y HA 0.413 4.872 4.550 -0.152 0.000 0.340 90 Y C -0.540 175.488 175.900 0.215 0.000 0.972 90 Y CA -0.453 57.746 58.100 0.164 0.000 1.157 90 Y CB 0.737 39.258 38.460 0.101 0.000 1.157 90 Y HN 0.343 nan 8.280 nan 0.000 0.495 91 Y N 1.120 121.743 120.300 0.537 0.000 2.360 91 Y HA 0.422 4.881 4.550 -0.150 0.000 0.337 91 Y C 0.097 176.158 175.900 0.270 0.000 1.039 91 Y CA -0.986 57.378 58.100 0.440 0.000 1.109 91 Y CB 1.069 39.841 38.460 0.519 0.000 1.201 91 Y HN 0.484 nan 8.280 nan 0.000 0.458 92 c N 4.146 122.798 118.600 0.086 0.000 2.585 92 c HA 0.292 4.772 4.570 -0.150 0.000 0.406 92 c C -0.277 173.819 174.090 0.010 0.000 1.312 92 c CA -0.407 55.747 56.329 -0.291 0.000 1.924 92 c CB -1.371 40.865 42.510 -0.457 0.000 2.578 92 c HN 0.625 nan 8.230 nan 0.000 0.580 93 F N 4.581 124.338 119.950 -0.322 0.000 2.539 93 F HA 0.594 5.028 4.527 -0.155 0.000 0.328 93 F C -1.030 174.588 175.800 -0.303 0.000 1.148 93 F CA -1.294 56.401 58.000 -0.509 0.000 0.940 93 F CB 0.670 39.159 39.000 -0.851 0.000 1.194 93 F HN 0.319 nan 8.300 nan 0.000 0.438 94 L N 8.757 129.654 121.223 -0.543 0.000 2.282 94 L HA 0.423 4.673 4.340 -0.150 0.000 0.287 94 L C -2.220 174.123 176.870 -0.879 0.000 1.075 94 L CA -1.727 52.817 54.840 -0.493 0.000 0.839 94 L CB 0.250 42.203 42.059 -0.177 0.000 1.219 94 L HN 0.422 nan 8.230 nan 0.000 0.434 95 P HA 0.104 nan 4.420 nan 0.000 0.264 95 P C -0.308 176.694 177.300 -0.496 0.000 1.193 95 P CA 0.323 62.846 63.100 -0.962 0.000 0.763 95 P CB 0.579 32.002 31.700 -0.461 0.000 0.810 102 Y N -0.447 119.834 120.300 -0.032 0.000 2.406 102 Y HA 0.573 5.036 4.550 -0.144 0.000 0.340 102 Y C -0.986 174.979 175.900 0.109 0.000 0.975 102 Y CA -1.074 57.058 58.100 0.053 0.000 1.056 102 Y CB 1.425 39.848 38.460 -0.062 0.000 1.210 102 Y HN -0.237 nan 8.280 nan 0.000 0.448 103 W N 0.957 122.438 121.300 0.302 0.000 2.761 103 W HA 0.724 5.292 4.660 -0.153 0.000 0.340 103 W C 0.469 177.113 176.519 0.208 0.000 1.072 103 W CA -0.948 56.550 57.345 0.255 0.000 1.215 103 W CB 1.685 31.211 29.460 0.111 0.000 1.420 103 W HN 0.720 nan 8.180 nan 0.000 0.519 104 G N 0.350 109.443 108.800 0.488 0.000 2.508 104 G HA2 0.268 4.138 3.960 -0.150 0.000 0.278 104 G HA3 0.268 4.138 3.960 -0.150 0.000 0.278 104 G C 0.378 175.543 174.900 0.441 0.000 1.389 104 G CA -0.366 44.951 45.100 0.361 0.000 1.050 104 G HN 0.619 nan 8.290 nan 0.000 0.522 105 Q N -1.438 118.531 119.800 0.282 0.000 2.331 105 Q HA 0.392 4.642 4.340 -0.150 0.000 0.203 105 Q C 1.084 177.156 176.000 0.120 0.000 0.944 105 Q CA 0.452 56.385 55.803 0.218 0.000 0.892 105 Q CB 0.045 28.850 28.738 0.111 0.000 0.983 105 Q HN 1.369 nan 8.270 nan 0.000 0.482 106 G N -0.043 108.754 108.800 -0.006 0.000 2.719 106 G HA2 -0.115 3.755 3.960 -0.150 0.000 0.686 106 G HA3 -0.115 3.755 3.960 -0.150 0.000 0.686 106 G C -0.837 173.990 174.900 -0.121 0.000 1.201 106 G CA -0.263 44.613 45.100 -0.374 0.000 0.768 106 G HN 0.239 nan 8.290 nan 0.000 0.629 107 T N -0.186 114.340 114.554 -0.046 0.000 2.848 107 T HA 0.673 4.933 4.350 -0.150 0.000 0.285 107 T C 0.330 175.042 174.700 0.021 0.000 0.995 107 T CA 0.591 62.693 62.100 0.004 0.000 0.970 107 T CB 1.453 70.345 68.868 0.041 0.000 0.976 107 T HN 1.658 nan 8.240 nan 0.000 0.441 108 S N 3.415 119.115 115.700 -0.001 0.000 2.499 108 S HA 0.564 4.944 4.470 -0.150 0.000 0.275 108 S C -0.470 174.138 174.600 0.014 0.000 1.257 108 S CA -0.524 57.691 58.200 0.025 0.000 1.050 108 S CB 0.134 63.331 63.200 -0.006 0.000 0.937 108 S HN 0.579 nan 8.310 nan 0.000 0.490 109 V N 5.662 125.618 119.914 0.070 0.000 2.384 109 V HA 0.437 4.467 4.120 -0.150 0.000 0.287 109 V C -0.034 176.101 176.094 0.069 0.000 1.020 109 V CA -0.592 61.710 62.300 0.002 0.000 0.850 109 V CB 1.725 33.465 31.823 -0.137 0.000 0.987 109 V HN 0.943 nan 8.190 nan 0.000 0.436 110 T N 4.602 119.179 114.554 0.038 0.000 2.786 110 T HA 0.507 4.767 4.350 -0.150 0.000 0.283 110 T C -0.366 174.394 174.700 0.099 0.000 0.992 110 T CA -0.371 61.779 62.100 0.083 0.000 0.954 110 T CB 1.504 70.401 68.868 0.050 0.000 0.934 110 T HN 0.313 nan 8.240 nan 0.000 0.440 111 V N 3.352 123.341 119.914 0.125 0.000 2.313 111 V HA 0.730 4.760 4.120 -0.150 0.000 0.278 111 V C 0.030 176.207 176.094 0.137 0.000 1.017 111 V CA -0.431 61.937 62.300 0.113 0.000 0.823 111 V CB 1.003 32.884 31.823 0.098 0.000 1.010 111 V HN 0.906 nan 8.190 nan 0.000 0.443 112 S N 2.614 118.405 115.700 0.152 0.000 2.537 112 S HA 0.386 4.766 4.470 -0.150 0.000 0.270 112 S C 0.788 175.440 174.600 0.085 0.000 1.142 112 S CA 0.139 58.426 58.200 0.146 0.000 0.870 112 S CB 2.212 65.597 63.200 0.308 0.000 1.112 112 S HN 0.877 nan 8.310 nan 0.000 0.466 113 S N 2.413 118.120 115.700 0.012 0.000 2.558 113 S HA 0.379 4.759 4.470 -0.150 0.000 0.217 113 S C 0.904 175.455 174.600 -0.082 0.000 0.975 113 S CA 0.252 58.441 58.200 -0.019 0.000 0.912 113 S CB -0.320 62.864 63.200 -0.027 0.000 0.776 113 S HN 1.137 nan 8.310 nan 0.000 0.526 114 A N 1.823 124.519 122.820 -0.207 0.000 2.483 114 A HA 0.366 4.596 4.320 -0.150 0.000 0.238 114 A C 0.287 177.712 177.584 -0.265 0.000 1.070 114 A CA -0.252 51.518 52.037 -0.445 0.000 0.770 114 A CB 0.094 18.425 19.000 -1.115 0.000 1.008 114 A HN 0.509 nan 8.150 nan 0.000 0.497 115 K N 1.072 121.364 120.400 -0.179 0.000 2.174 115 K HA 0.284 4.514 4.320 -0.150 0.000 0.275 115 K C -0.228 176.486 176.600 0.191 0.000 1.015 115 K CA -0.217 56.081 56.287 0.020 0.000 0.933 115 K CB 0.531 33.033 32.500 0.004 0.000 1.025 115 K HN 0.709 nan 8.250 nan 0.000 0.463 116 T N 2.948 117.664 114.554 0.271 0.000 2.908 116 T HA 0.051 4.311 4.350 -0.150 0.000 0.301 116 T C -0.535 174.321 174.700 0.259 0.000 1.019 116 T CA 0.357 62.654 62.100 0.329 0.000 1.152 116 T CB 0.385 69.379 68.868 0.210 0.000 0.966 116 T HN 0.528 nan 8.240 nan 0.000 0.540 117 T N 6.413 121.164 114.554 0.329 0.000 2.991 117 T HA 0.435 4.695 4.350 -0.150 0.000 0.303 117 T C -2.683 172.171 174.700 0.256 0.000 1.015 117 T CA -1.177 61.063 62.100 0.233 0.000 1.007 117 T CB 2.098 71.075 68.868 0.182 0.000 1.034 117 T HN 0.301 nan 8.240 nan 0.000 0.446 118 P HA 0.321 nan 4.420 nan 0.000 0.274 118 P C -2.750 174.571 177.300 0.035 0.000 1.231 118 P CA -1.654 61.533 63.100 0.145 0.000 0.790 118 P CB -0.058 31.710 31.700 0.115 0.000 0.951 119 P HA 0.138 nan 4.420 nan 0.000 0.277 119 P C -0.486 176.742 177.300 -0.120 0.000 1.240 119 P CA -0.220 62.843 63.100 -0.062 0.000 0.798 119 P CB 0.590 32.171 31.700 -0.197 0.000 0.979 120 S N 0.730 116.322 115.700 -0.180 0.000 2.452 120 S HA 0.301 4.680 4.470 -0.150 0.000 0.284 120 S C 0.040 174.230 174.600 -0.682 0.000 1.171 120 S CA -0.528 57.426 58.200 -0.410 0.000 1.064 120 S CB 0.251 63.215 63.200 -0.393 0.000 0.967 120 S HN 0.176 nan 8.310 nan 0.000 0.484 121 V N 5.477 125.050 119.914 -0.569 0.000 2.347 121 V HA 0.403 4.432 4.120 -0.150 0.000 0.280 121 V C -1.191 174.695 176.094 -0.346 0.000 1.021 121 V CA -0.587 61.467 62.300 -0.411 0.000 0.847 121 V CB 0.275 31.966 31.823 -0.220 0.000 0.990 121 V HN 0.727 nan 8.190 nan 0.000 0.444 122 Y N 6.274 126.582 120.300 0.013 0.000 2.393 122 Y HA 0.570 5.030 4.550 -0.149 0.000 0.341 122 Y C -2.194 173.729 175.900 0.037 0.000 0.988 122 Y CA -3.407 54.709 58.100 0.026 0.000 1.078 122 Y CB 1.911 40.391 38.460 0.033 0.000 1.203 122 Y HN 0.411 nan 8.280 nan 0.000 0.453 123 P HA 0.273 nan 4.420 nan 0.000 0.279 123 P C -0.982 176.406 177.300 0.147 0.000 1.239 123 P CA -0.205 62.994 63.100 0.164 0.000 0.789 123 P CB 1.460 33.250 31.700 0.150 0.000 0.933 124 L N 2.318 123.622 121.223 0.134 0.000 2.324 124 L HA 0.647 4.897 4.340 -0.150 0.000 0.274 124 L C 0.325 177.210 176.870 0.026 0.000 1.012 124 L CA -0.616 54.275 54.840 0.085 0.000 0.859 124 L CB 1.283 43.395 42.059 0.089 0.000 1.224 124 L HN 0.383 nan 8.230 nan 0.000 0.429 125 A N 4.447 127.286 122.820 0.033 0.000 2.374 125 A HA 0.935 5.164 4.320 -0.150 0.000 0.317 125 A C -2.514 175.092 177.584 0.038 0.000 1.094 125 A CA -1.470 50.575 52.037 0.014 0.000 0.765 125 A CB 0.919 20.007 19.000 0.147 0.000 1.268 125 A HN 0.430 nan 8.150 nan 0.000 0.438 126 P HA 0.320 nan 4.420 nan 0.000 0.268 126 P C 0.587 177.936 177.300 0.081 0.000 1.205 126 P CA 0.268 63.401 63.100 0.056 0.000 0.771 126 P CB 0.604 32.353 31.700 0.082 0.000 0.858 137 M N 2.303 121.911 119.600 0.013 0.000 2.602 137 M HA 0.665 5.055 4.480 -0.150 0.000 0.312 137 M C -0.846 175.458 176.300 0.006 0.000 1.181 137 M CA -0.655 54.648 55.300 0.005 0.000 0.910 137 M CB 1.476 34.071 32.600 -0.009 0.000 1.723 137 M HN 0.148 nan 8.290 nan 0.000 0.459 138 V N 1.586 121.496 119.914 -0.007 0.000 2.604 138 V HA 0.651 4.681 4.120 -0.150 0.000 0.305 138 V C -0.743 175.282 176.094 -0.115 0.000 1.043 138 V CA -0.101 62.182 62.300 -0.028 0.000 0.888 138 V CB 2.241 34.089 31.823 0.042 0.000 0.995 138 V HN 0.960 nan 8.190 nan 0.000 0.429 139 T N 8.031 122.507 114.554 -0.130 0.000 2.794 139 T HA 0.672 4.932 4.350 -0.150 0.000 0.280 139 T C -0.418 174.131 174.700 -0.251 0.000 0.987 139 T CA -0.191 61.806 62.100 -0.172 0.000 0.993 139 T CB 1.044 69.859 68.868 -0.088 0.000 0.939 139 T HN 0.540 nan 8.240 nan 0.000 0.449 140 L N 1.409 122.427 121.223 -0.342 0.000 2.256 140 L HA 0.983 5.233 4.340 -0.150 0.000 0.261 140 L C 0.600 177.355 176.870 -0.193 0.000 1.022 140 L CA -1.012 53.616 54.840 -0.353 0.000 0.828 140 L CB 2.162 43.884 42.059 -0.562 0.000 1.374 140 L HN 0.828 nan 8.230 nan 0.000 0.436 141 G N -1.126 107.688 108.800 0.023 0.000 2.548 141 G HA2 0.459 4.328 3.960 -0.150 0.000 0.301 141 G HA3 0.459 4.328 3.960 -0.150 0.000 0.301 141 G C -2.397 172.760 174.900 0.430 0.000 1.349 141 G CA -0.366 44.913 45.100 0.299 0.000 0.792 141 G HN 0.617 nan 8.290 nan 0.000 0.481 142 c N -0.008 118.833 118.600 0.402 0.000 2.431 142 c HA 0.773 5.252 4.570 -0.150 0.000 0.321 142 c C -0.956 173.228 174.090 0.156 0.000 1.202 142 c CA -0.676 55.766 56.329 0.189 0.000 1.398 142 c CB 0.295 42.794 42.510 -0.018 0.000 2.047 142 c HN 0.828 nan 8.230 nan 0.000 0.465 143 L N 6.722 128.026 121.223 0.134 0.000 2.305 143 L HA 0.741 4.991 4.340 -0.150 0.000 0.284 143 L C -0.742 176.164 176.870 0.060 0.000 1.013 143 L CA 0.050 54.973 54.840 0.138 0.000 0.819 143 L CB 1.636 43.820 42.059 0.207 0.000 1.227 143 L HN 0.491 nan 8.230 nan 0.000 0.417 144 V N 5.707 125.655 119.914 0.058 0.000 2.266 144 V HA 0.434 4.464 4.120 -0.150 0.000 0.271 144 V C -0.127 176.047 176.094 0.134 0.000 1.032 144 V CA -0.657 61.645 62.300 0.003 0.000 0.806 144 V CB 0.857 32.657 31.823 -0.038 0.000 1.052 144 V HN 0.764 nan 8.190 nan 0.000 0.449 145 K N 2.951 123.387 120.400 0.059 0.000 2.221 145 K HA 0.658 4.888 4.320 -0.150 0.000 0.258 145 K C 0.694 177.365 176.600 0.118 0.000 0.944 145 K CA 0.222 56.580 56.287 0.118 0.000 0.823 145 K CB 1.619 34.202 32.500 0.139 0.000 1.113 145 K HN 0.840 nan 8.250 nan 0.000 0.431 146 G N 3.355 112.212 108.800 0.095 0.000 2.289 146 G HA2 -0.264 3.606 3.960 -0.150 0.000 0.280 146 G HA3 -0.264 3.606 3.960 -0.150 0.000 0.280 146 G C -0.817 174.137 174.900 0.090 0.000 1.089 146 G CA 0.789 45.919 45.100 0.052 0.000 0.939 146 G HN 0.651 nan 8.290 nan 0.000 0.499 147 Y N -2.020 118.303 120.300 0.038 0.000 2.587 147 Y HA 0.897 5.356 4.550 -0.151 0.000 0.337 147 Y C -0.500 175.556 175.900 0.261 0.000 1.065 147 Y CA -3.203 54.894 58.100 -0.004 0.000 1.126 147 Y CB 1.535 39.781 38.460 -0.358 0.000 1.279 147 Y HN 0.440 nan 8.280 nan 0.000 0.489 148 F N 2.772 122.859 119.950 0.229 0.000 2.654 148 F HA 0.606 5.045 4.527 -0.148 0.000 0.314 148 F C -2.994 173.060 175.800 0.423 0.000 1.116 148 F CA -2.055 56.132 58.000 0.312 0.000 1.017 148 F CB 2.335 41.419 39.000 0.141 0.000 1.285 148 F HN 0.456 nan 8.300 nan 0.000 0.448 149 P HA 0.237 nan 4.420 nan 0.000 0.301 149 P C -0.960 176.293 177.300 -0.078 0.000 1.309 149 P CA -0.282 62.364 63.100 -0.756 0.000 0.782 149 P CB 1.057 32.337 31.700 -0.701 0.000 1.282 150 E N 0.267 120.284 120.200 -0.304 0.000 2.408 150 E HA 0.209 4.469 4.350 -0.150 0.000 0.259 150 E C -1.728 174.816 176.600 -0.093 0.000 1.110 150 E CA -0.770 55.503 56.400 -0.212 0.000 0.929 150 E CB -0.191 29.248 29.700 -0.434 0.000 0.971 150 E HN 0.448 nan 8.360 nan 0.000 0.438 151 P HA 0.340 nan 4.420 nan 0.000 0.293 151 P C -0.963 176.331 177.300 -0.011 0.000 1.305 151 P CA -0.618 62.459 63.100 -0.038 0.000 0.874 151 P CB 1.319 32.981 31.700 -0.063 0.000 1.288 152 V N -3.207 116.639 119.914 -0.112 0.000 2.815 152 V HA 0.809 4.839 4.120 -0.150 0.000 0.314 152 V C -0.059 175.959 176.094 -0.126 0.000 1.064 152 V CA -0.697 61.490 62.300 -0.188 0.000 0.952 152 V CB 1.044 32.585 31.823 -0.469 0.000 1.020 152 V HN 0.769 nan 8.190 nan 0.000 0.439 153 T N 0.574 115.058 114.554 -0.117 0.000 2.829 153 T HA 0.781 5.040 4.350 -0.150 0.000 0.282 153 T C -0.519 174.103 174.700 -0.131 0.000 0.990 153 T CA -0.630 61.408 62.100 -0.103 0.000 1.028 153 T CB 1.364 70.183 68.868 -0.083 0.000 0.951 153 T HN 0.927 nan 8.240 nan 0.000 0.460 154 V N 3.833 123.676 119.914 -0.119 0.000 2.483 154 V HA 0.722 4.752 4.120 -0.150 0.000 0.297 154 V C 0.444 176.447 176.094 -0.152 0.000 1.027 154 V CA -0.670 61.527 62.300 -0.172 0.000 0.855 154 V CB 1.507 33.242 31.823 -0.146 0.000 0.995 154 V HN 1.312 nan 8.190 nan 0.000 0.424 155 T N 0.207 114.625 114.554 -0.227 0.000 2.864 155 T HA 0.754 5.014 4.350 -0.150 0.000 0.289 155 T C -1.406 173.095 174.700 -0.332 0.000 1.082 155 T CA -0.765 61.246 62.100 -0.148 0.000 1.009 155 T CB 1.976 70.811 68.868 -0.054 0.000 1.234 155 T HN 0.417 nan 8.240 nan 0.000 0.526 156 W N 0.592 121.879 121.300 -0.021 0.000 2.632 156 W HA 0.547 5.117 4.660 -0.150 0.000 0.328 156 W C -0.030 176.484 176.519 -0.008 0.000 1.044 156 W CA -0.417 56.919 57.345 -0.015 0.000 1.225 156 W CB 0.963 30.409 29.460 -0.023 0.000 1.396 156 W HN 0.795 nan 8.180 nan 0.000 0.499 157 N N 1.828 120.656 118.700 0.214 0.000 2.707 157 N HA -0.250 4.400 4.740 -0.150 0.000 0.253 157 N C 0.171 175.727 175.510 0.077 0.000 0.998 157 N CA 1.740 54.870 53.050 0.133 0.000 0.751 157 N CB -1.586 36.989 38.487 0.147 0.000 0.920 157 N HN 0.543 nan 8.380 nan 0.000 0.539 158 S N -3.423 112.300 115.700 0.038 0.000 3.561 158 S HA -0.145 4.235 4.470 -0.150 0.000 0.318 158 S C 1.379 175.993 174.600 0.022 0.000 1.181 158 S CA 1.660 59.868 58.200 0.012 0.000 0.916 158 S CB -1.619 61.588 63.200 0.011 0.000 0.966 158 S HN 1.653 nan 8.310 nan 0.000 0.550 159 G N -0.626 108.201 108.800 0.045 0.000 2.217 159 G HA2 -0.335 3.534 3.960 -0.150 0.000 0.246 159 G HA3 -0.335 3.534 3.960 -0.150 0.000 0.246 159 G C 0.823 175.753 174.900 0.051 0.000 0.990 159 G CA 0.645 45.772 45.100 0.046 0.000 0.627 159 G HN 0.944 nan 8.290 nan 0.000 0.522 160 S N -0.572 115.161 115.700 0.055 0.000 2.428 160 S HA 0.191 4.571 4.470 -0.150 0.000 0.230 160 S C 1.045 175.676 174.600 0.051 0.000 1.014 160 S CA 0.672 58.900 58.200 0.046 0.000 0.957 160 S CB 0.124 63.352 63.200 0.046 0.000 0.784 160 S HN 0.521 nan 8.310 nan 0.000 0.499 161 L N 2.534 123.807 121.223 0.082 0.000 2.287 161 L HA 0.282 4.532 4.340 -0.150 0.000 0.280 161 L C 0.478 177.388 176.870 0.067 0.000 1.055 161 L CA -0.232 54.648 54.840 0.067 0.000 0.863 161 L CB 0.801 42.922 42.059 0.102 0.000 1.245 161 L HN 0.232 nan 8.230 nan 0.000 0.432 162 S N -0.299 115.411 115.700 0.017 0.000 2.554 162 S HA 0.191 4.571 4.470 -0.150 0.000 0.227 162 S C 0.676 175.245 174.600 -0.052 0.000 1.050 162 S CA -0.362 57.841 58.200 0.005 0.000 0.927 162 S CB 0.406 63.610 63.200 0.006 0.000 0.859 162 S HN 0.474 nan 8.310 nan 0.000 0.494 163 S N 1.236 116.896 115.700 -0.067 0.000 2.584 163 S HA 0.574 4.954 4.470 -0.150 0.000 0.273 163 S C 1.145 175.656 174.600 -0.149 0.000 1.311 163 S CA 0.086 58.228 58.200 -0.097 0.000 1.034 163 S CB 0.763 63.921 63.200 -0.070 0.000 0.939 163 S HN 1.133 nan 8.310 nan 0.000 0.513 164 G N 0.732 109.421 108.800 -0.185 0.000 2.179 164 G HA2 -0.219 3.651 3.960 -0.150 0.000 0.257 164 G HA3 -0.219 3.651 3.960 -0.150 0.000 0.257 164 G C -0.045 174.659 174.900 -0.326 0.000 1.010 164 G CA 0.122 45.083 45.100 -0.231 0.000 0.736 164 G HN 0.653 nan 8.290 nan 0.000 0.513 165 V N 1.763 121.469 119.914 -0.347 0.000 2.472 165 V HA 0.546 4.576 4.120 -0.150 0.000 0.290 165 V C 0.033 175.855 176.094 -0.454 0.000 1.037 165 V CA -0.835 61.278 62.300 -0.312 0.000 0.908 165 V CB 1.610 33.356 31.823 -0.128 0.000 0.985 165 V HN 0.360 nan 8.190 nan 0.000 0.454 166 H N 2.274 121.273 119.070 -0.118 0.000 2.860 166 H HA 0.351 4.817 4.556 -0.151 0.000 0.312 166 H C -0.459 174.692 175.328 -0.295 0.000 0.995 166 H CA -0.389 55.486 56.048 -0.289 0.000 1.311 166 H CB 1.765 31.259 29.762 -0.447 0.000 1.478 166 H HN 0.519 nan 8.280 nan 0.000 0.508 167 T N 5.125 119.606 114.554 -0.122 0.000 2.738 167 T HA 0.255 4.515 4.350 -0.150 0.000 0.298 167 T C 0.334 174.969 174.700 -0.108 0.000 0.962 167 T CA -0.420 61.675 62.100 -0.009 0.000 0.972 167 T CB -0.094 68.811 68.868 0.061 0.000 0.928 167 T HN 0.178 nan 8.240 nan 0.000 0.474 168 F N 4.010 124.028 119.950 0.113 0.000 2.389 168 F HA 0.372 4.809 4.527 -0.150 0.000 0.337 168 F C -1.619 174.228 175.800 0.078 0.000 1.112 168 F CA -2.420 55.633 58.000 0.088 0.000 1.192 168 F CB 0.101 39.148 39.000 0.078 0.000 1.185 168 F HN 0.344 nan 8.300 nan 0.000 0.552 169 P HA 0.087 nan 4.420 nan 0.000 0.265 169 P C -0.831 176.577 177.300 0.181 0.000 1.187 169 P CA -0.166 63.028 63.100 0.157 0.000 0.766 169 P CB 0.403 32.183 31.700 0.132 0.000 0.820 170 A N 2.770 125.677 122.820 0.146 0.000 2.425 170 A HA 0.399 4.629 4.320 -0.150 0.000 0.242 170 A C -0.265 177.459 177.584 0.234 0.000 1.077 170 A CA -0.023 52.125 52.037 0.185 0.000 0.781 170 A CB 0.139 19.192 19.000 0.090 0.000 1.020 170 A HN 0.381 nan 8.150 nan 0.000 0.494 171 V N 2.529 122.596 119.914 0.255 0.000 2.588 171 V HA 0.365 4.395 4.120 -0.150 0.000 0.304 171 V C -0.565 175.607 176.094 0.130 0.000 1.042 171 V CA -0.504 61.910 62.300 0.190 0.000 0.877 171 V CB 1.506 33.389 31.823 0.101 0.000 0.996 171 V HN 0.829 nan 8.190 nan 0.000 0.425 172 L N 4.816 126.034 121.223 -0.009 0.000 2.276 172 L HA 0.564 4.814 4.340 -0.150 0.000 0.286 172 L C -0.218 176.548 176.870 -0.173 0.000 1.061 172 L CA 0.691 55.336 54.840 -0.326 0.000 0.807 172 L CB 1.025 42.779 42.059 -0.509 0.000 1.177 172 L HN 0.727 nan 8.230 nan 0.000 0.429 173 Q N 3.358 123.051 119.800 -0.179 0.000 2.285 173 Q HA 0.349 4.599 4.340 -0.150 0.000 0.269 173 Q C -0.249 175.671 176.000 -0.132 0.000 1.030 173 Q CA -0.706 55.027 55.803 -0.116 0.000 0.788 173 Q CB 1.984 30.680 28.738 -0.069 0.000 1.266 173 Q HN 0.724 nan 8.270 nan 0.000 0.438 174 S N 2.948 118.578 115.700 -0.117 0.000 3.550 174 S HA -0.187 4.193 4.470 -0.150 0.000 0.372 174 S C -0.154 174.346 174.600 -0.167 0.000 0.966 174 S CA 1.222 59.351 58.200 -0.119 0.000 1.229 174 S CB -1.139 62.010 63.200 -0.085 0.000 0.917 174 S HN 0.978 nan 8.310 nan 0.000 0.496 175 D N -1.764 118.498 120.400 -0.230 0.000 3.079 175 D HA -0.197 4.353 4.640 -0.150 0.000 0.214 175 D C -0.133 175.953 176.300 -0.358 0.000 1.145 175 D CA 1.392 55.180 54.000 -0.354 0.000 0.958 175 D CB -1.078 39.511 40.800 -0.351 0.000 1.117 175 D HN 0.577 nan 8.370 nan 0.000 0.416 176 L N 0.007 121.075 121.223 -0.258 0.000 2.422 176 L HA 0.450 4.700 4.340 -0.150 0.000 0.264 176 L C -0.331 176.363 176.870 -0.293 0.000 0.984 176 L CA -0.985 53.748 54.840 -0.179 0.000 0.819 176 L CB 1.610 43.609 42.059 -0.099 0.000 1.330 176 L HN -0.214 nan 8.230 nan 0.000 0.410 177 Y N 0.404 120.520 120.300 -0.306 0.000 2.335 177 Y HA 0.549 5.009 4.550 -0.149 0.000 0.323 177 Y C 0.416 176.033 175.900 -0.471 0.000 1.224 177 Y CA -0.264 57.543 58.100 -0.488 0.000 1.241 177 Y CB 2.030 39.918 38.460 -0.954 0.000 1.235 177 Y HN 0.378 nan 8.280 nan 0.000 0.492 178 T N 4.157 118.713 114.554 0.002 0.000 2.912 178 T HA 0.660 4.920 4.350 -0.150 0.000 0.299 178 T C -1.373 173.453 174.700 0.211 0.000 1.052 178 T CA -0.688 61.487 62.100 0.125 0.000 0.996 178 T CB 1.277 70.198 68.868 0.089 0.000 1.070 178 T HN 0.483 nan 8.240 nan 0.000 0.465 179 L N 0.114 121.503 121.223 0.277 0.000 2.397 179 L HA 1.052 5.302 4.340 -0.150 0.000 0.251 179 L C -0.602 176.385 176.870 0.195 0.000 1.064 179 L CA -0.904 54.075 54.840 0.233 0.000 0.859 179 L CB 1.593 43.804 42.059 0.253 0.000 1.468 179 L HN 0.710 nan 8.230 nan 0.000 0.411 180 S N -0.849 114.992 115.700 0.234 0.000 2.607 180 S HA 0.891 5.270 4.470 -0.150 0.000 0.273 180 S C -0.867 173.974 174.600 0.401 0.000 1.148 180 S CA -0.312 58.035 58.200 0.245 0.000 0.833 180 S CB 1.267 64.557 63.200 0.150 0.000 1.130 180 S HN 1.224 nan 8.310 nan 0.000 0.470 181 S N 0.739 116.677 115.700 0.396 0.000 2.572 181 S HA 0.735 5.115 4.470 -0.150 0.000 0.274 181 S C -0.890 174.012 174.600 0.503 0.000 1.150 181 S CA -0.357 58.131 58.200 0.480 0.000 0.944 181 S CB 1.222 64.699 63.200 0.462 0.000 1.071 181 S HN 1.451 nan 8.310 nan 0.000 0.479 182 S N 2.841 118.774 115.700 0.389 0.000 2.537 182 S HA 0.861 5.241 4.470 -0.150 0.000 0.301 182 S C -0.731 173.785 174.600 -0.140 0.000 1.092 182 S CA -0.720 57.577 58.200 0.162 0.000 1.048 182 S CB 1.610 64.943 63.200 0.223 0.000 1.053 182 S HN 1.035 nan 8.310 nan 0.000 0.501 183 V N 1.814 121.446 119.914 -0.470 0.000 2.760 183 V HA 0.731 4.760 4.120 -0.150 0.000 0.309 183 V C -1.062 174.763 176.094 -0.448 0.000 1.077 183 V CA -0.104 61.785 62.300 -0.686 0.000 0.910 183 V CB 2.261 33.214 31.823 -1.449 0.000 1.008 183 V HN 1.144 nan 8.190 nan 0.000 0.424 184 T N 6.033 120.401 114.554 -0.309 0.000 2.824 184 T HA 0.717 4.977 4.350 -0.150 0.000 0.282 184 T C -0.604 173.992 174.700 -0.173 0.000 0.993 184 T CA -0.307 61.672 62.100 -0.201 0.000 0.967 184 T CB 1.419 70.221 68.868 -0.110 0.000 0.960 184 T HN 1.124 nan 8.240 nan 0.000 0.441 185 V N 1.161 120.993 119.914 -0.136 0.000 3.102 185 V HA 0.836 4.866 4.120 -0.150 0.000 0.312 185 V C -3.100 172.979 176.094 -0.026 0.000 1.135 185 V CA -3.403 58.850 62.300 -0.078 0.000 1.022 185 V CB 1.704 33.487 31.823 -0.066 0.000 1.056 185 V HN 0.486 nan 8.190 nan 0.000 0.436 186 P HA 0.256 nan 4.420 nan 0.000 0.268 186 P C 0.808 178.140 177.300 0.053 0.000 1.205 186 P CA 0.307 63.419 63.100 0.020 0.000 0.771 186 P CB 0.857 32.569 31.700 0.020 0.000 0.858 187 S N 1.731 117.465 115.700 0.056 0.000 2.374 187 S HA -0.177 4.203 4.470 -0.150 0.000 0.227 187 S C 1.837 176.495 174.600 0.097 0.000 1.037 187 S CA 2.059 60.312 58.200 0.089 0.000 1.024 187 S CB -0.892 62.348 63.200 0.067 0.000 0.861 187 S HN 0.707 nan 8.310 nan 0.000 0.456 188 S N 1.460 117.196 115.700 0.061 0.000 2.474 188 S HA -0.106 4.273 4.470 -0.150 0.000 0.235 188 S C 1.876 176.508 174.600 0.054 0.000 0.997 188 S CA 1.346 59.573 58.200 0.045 0.000 0.949 188 S CB -0.922 62.294 63.200 0.027 0.000 0.766 188 S HN 0.736 nan 8.310 nan 0.000 0.517 189 T N -3.510 111.095 114.554 0.085 0.000 3.014 189 T HA 0.081 4.341 4.350 -0.150 0.000 0.263 189 T C 0.087 174.886 174.700 0.165 0.000 1.078 189 T CA -0.131 62.028 62.100 0.097 0.000 1.135 189 T CB -0.411 68.510 68.868 0.088 0.000 0.895 189 T HN 0.592 nan 8.240 nan 0.000 0.480 190 W N 3.027 124.324 121.300 -0.005 0.000 2.632 190 W HA 0.551 5.121 4.660 -0.150 0.000 0.328 190 W C -2.346 174.176 176.519 0.005 0.000 1.044 190 W CA -2.522 54.824 57.345 0.002 0.000 1.225 190 W CB 2.073 31.530 29.460 -0.004 0.000 1.396 190 W HN -0.154 nan 8.180 nan 0.000 0.499 191 P HA 0.033 nan 4.420 nan 0.000 0.253 191 P C 0.881 177.980 177.300 -0.335 0.000 1.260 191 P CA 0.547 63.030 63.100 -1.029 0.000 0.800 191 P CB 0.545 31.559 31.700 -1.144 0.000 1.162 192 S N 0.310 115.908 115.700 -0.170 0.000 2.356 192 S HA -0.110 4.269 4.470 -0.150 0.000 0.223 192 S C 0.902 175.492 174.600 -0.017 0.000 1.032 192 S CA 1.043 59.196 58.200 -0.078 0.000 1.005 192 S CB -0.392 62.785 63.200 -0.038 0.000 0.867 192 S HN 0.440 nan 8.310 nan 0.000 0.449 193 E N 1.617 121.838 120.200 0.034 0.000 2.373 193 E HA 0.255 4.515 4.350 -0.150 0.000 0.263 193 E C 0.020 176.704 176.600 0.140 0.000 1.073 193 E CA -0.282 56.165 56.400 0.079 0.000 0.894 193 E CB 0.486 30.242 29.700 0.092 0.000 1.008 193 E HN 0.320 nan 8.360 nan 0.000 0.420 194 T N -1.470 113.165 114.554 0.136 0.000 2.897 194 T HA 0.354 4.614 4.350 -0.150 0.000 0.294 194 T C -0.101 174.741 174.700 0.237 0.000 1.004 194 T CA -0.834 61.377 62.100 0.185 0.000 1.106 194 T CB 0.729 69.673 68.868 0.127 0.000 0.949 194 T HN 0.128 nan 8.240 nan 0.000 0.520 195 V N 3.453 123.558 119.914 0.317 0.000 2.443 195 V HA 0.541 4.571 4.120 -0.150 0.000 0.293 195 V C -0.126 176.174 176.094 0.342 0.000 1.021 195 V CA -0.638 61.842 62.300 0.300 0.000 0.848 195 V CB 1.883 33.814 31.823 0.181 0.000 0.998 195 V HN 1.178 nan 8.190 nan 0.000 0.424 196 T N 3.549 118.307 114.554 0.340 0.000 2.879 196 T HA 0.289 4.549 4.350 -0.150 0.000 0.290 196 T C -0.564 174.143 174.700 0.011 0.000 0.993 196 T CA -0.340 61.871 62.100 0.185 0.000 0.975 196 T CB 1.421 70.348 68.868 0.098 0.000 0.981 196 T HN 0.811 nan 8.240 nan 0.000 0.439 197 c N 4.659 123.041 118.600 -0.363 0.000 2.347 197 c HA 0.584 5.064 4.570 -0.150 0.000 0.353 197 c C -0.078 173.726 174.090 -0.476 0.000 1.273 197 c CA -0.709 55.054 56.329 -0.944 0.000 1.861 197 c CB -1.484 40.240 42.510 -1.311 0.000 2.420 197 c HN 0.931 nan 8.230 nan 0.000 0.542 198 N N 3.846 122.289 118.700 -0.428 0.000 2.444 198 N HA 0.607 5.257 4.740 -0.150 0.000 0.262 198 N C -1.340 174.021 175.510 -0.249 0.000 0.974 198 N CA -0.520 52.380 53.050 -0.250 0.000 0.933 198 N CB 1.796 40.184 38.487 -0.166 0.000 1.137 198 N HN 0.518 nan 8.380 nan 0.000 0.498 199 V N 1.013 120.805 119.914 -0.203 0.000 2.483 199 V HA 0.818 4.848 4.120 -0.150 0.000 0.297 199 V C -0.494 175.514 176.094 -0.143 0.000 1.027 199 V CA -0.845 61.339 62.300 -0.193 0.000 0.855 199 V CB 1.358 33.052 31.823 -0.215 0.000 0.995 199 V HN 0.776 nan 8.190 nan 0.000 0.424 200 A N 2.855 125.599 122.820 -0.127 0.000 2.355 200 A HA 0.757 4.987 4.320 -0.150 0.000 0.317 200 A C -0.741 176.809 177.584 -0.057 0.000 1.094 200 A CA -0.496 51.490 52.037 -0.085 0.000 0.764 200 A CB 1.050 20.002 19.000 -0.079 0.000 1.230 200 A HN 1.002 nan 8.150 nan 0.000 0.448 201 H N 4.301 123.274 119.070 -0.161 0.000 2.716 201 H HA 0.266 4.734 4.556 -0.148 0.000 0.260 201 H C -2.284 172.984 175.328 -0.099 0.000 1.280 201 H CA -1.839 54.109 56.048 -0.167 0.000 1.506 201 H CB 1.490 31.137 29.762 -0.193 0.000 1.514 201 H HN 0.374 nan 8.280 nan 0.000 0.502 202 P HA -0.220 nan 4.420 nan 0.000 0.217 202 P C 1.427 178.541 177.300 -0.309 0.000 1.158 202 P CA 2.277 65.244 63.100 -0.222 0.000 0.887 202 P CB 0.151 31.748 31.700 -0.171 0.000 0.792 203 A N -0.524 121.986 122.820 -0.517 0.000 2.076 203 A HA -0.160 4.070 4.320 -0.150 0.000 0.220 203 A C 2.108 179.531 177.584 -0.269 0.000 1.160 203 A CA 2.172 53.978 52.037 -0.384 0.000 0.653 203 A CB -1.235 17.539 19.000 -0.376 0.000 0.801 203 A HN 0.381 nan 8.150 nan 0.000 0.455 204 S N -2.751 112.758 115.700 -0.317 0.000 2.539 204 S HA 0.284 4.663 4.470 -0.150 0.000 0.221 204 S C 0.556 175.147 174.600 -0.015 0.000 0.987 204 S CA 0.793 58.980 58.200 -0.022 0.000 0.929 204 S CB -0.200 63.144 63.200 0.240 0.000 0.832 204 S HN 0.814 nan 8.310 nan 0.000 0.492 205 S N 0.642 116.299 115.700 -0.072 0.000 3.672 205 S HA -0.127 4.253 4.470 -0.150 0.000 0.319 205 S C 0.076 174.665 174.600 -0.019 0.000 1.151 205 S CA 0.913 59.087 58.200 -0.044 0.000 0.911 205 S CB -2.441 60.743 63.200 -0.028 0.000 0.939 205 S HN 0.746 nan 8.310 nan 0.000 0.524 206 T N 2.413 116.965 114.554 -0.002 0.000 2.837 206 T HA 0.543 4.803 4.350 -0.150 0.000 0.285 206 T C -0.059 174.629 174.700 -0.020 0.000 0.984 206 T CA -0.362 61.744 62.100 0.010 0.000 1.049 206 T CB 1.100 70.004 68.868 0.059 0.000 0.947 206 T HN 0.022 nan 8.240 nan 0.000 0.472 207 K N 3.054 123.435 120.400 -0.032 0.000 2.615 207 K HA 0.539 4.769 4.320 -0.150 0.000 0.249 207 K C -1.733 174.835 176.600 -0.053 0.000 0.977 207 K CA -0.517 55.741 56.287 -0.049 0.000 0.833 207 K CB 1.773 34.247 32.500 -0.043 0.000 1.208 207 K HN 0.418 nan 8.250 nan 0.000 0.443 208 V N 3.082 122.951 119.914 -0.075 0.000 2.656 208 V HA 0.447 4.476 4.120 -0.150 0.000 0.307 208 V C -0.840 175.200 176.094 -0.089 0.000 1.051 208 V CA -0.963 61.292 62.300 -0.075 0.000 0.893 208 V CB 2.217 33.986 31.823 -0.091 0.000 0.999 208 V HN 0.576 nan 8.190 nan 0.000 0.426 209 D N 3.437 123.798 120.400 -0.066 0.000 2.414 209 D HA 0.363 4.912 4.640 -0.150 0.000 0.232 209 D C -0.477 175.794 176.300 -0.047 0.000 1.070 209 D CA -0.576 53.383 54.000 -0.069 0.000 0.839 209 D CB 2.283 43.058 40.800 -0.042 0.000 1.079 209 D HN 0.344 nan 8.370 nan 0.000 0.521 210 K N 2.119 122.477 120.400 -0.069 0.000 2.316 210 K HA 0.171 4.400 4.320 -0.150 0.000 0.267 210 K C -0.412 176.205 176.600 0.029 0.000 1.025 210 K CA -0.694 55.583 56.287 -0.017 0.000 0.896 210 K CB 0.856 33.339 32.500 -0.028 0.000 1.124 210 K HN 0.107 nan 8.250 nan 0.000 0.451 211 K N 5.644 126.089 120.400 0.076 0.000 2.276 211 K HA 0.188 4.418 4.320 -0.150 0.000 0.283 211 K C -0.379 176.333 176.600 0.188 0.000 1.044 211 K CA -0.563 55.806 56.287 0.137 0.000 0.944 211 K CB 0.496 33.069 32.500 0.122 0.000 1.012 211 K HN 0.520 nan 8.250 nan 0.000 0.472 212 I N 6.340 127.070 120.570 0.267 0.000 2.337 212 I HA 0.091 4.171 4.170 -0.150 0.000 0.291 212 I C 0.247 176.658 176.117 0.491 0.000 1.046 212 I CA -0.470 61.013 61.300 0.304 0.000 1.324 212 I CB 0.411 38.527 38.000 0.193 0.000 1.409 212 I HN 0.395 nan 8.210 nan 0.000 0.494 213 V N 5.709 125.864 119.914 0.401 0.000 2.715 213 V HA 0.712 4.742 4.120 -0.150 0.000 0.310 213 V C -2.596 173.730 176.094 0.387 0.000 1.054 213 V CA -2.342 60.168 62.300 0.350 0.000 0.928 213 V CB 1.546 33.468 31.823 0.166 0.000 1.007 213 V HN 0.489 nan 8.190 nan 0.000 0.437 214 P HA 0.271 nan 4.420 nan 0.000 0.266 214 P C -0.180 177.205 177.300 0.141 0.000 1.195 214 P CA 0.066 63.267 63.100 0.169 0.000 0.768 214 P CB 0.360 31.985 31.700 -0.126 0.000 0.838 215 R N 0.000 120.592 120.500 0.153 0.000 2.786 215 R HA 0.000 4.250 4.340 -0.150 0.000 0.208 215 R CA 0.000 56.157 56.100 0.095 0.000 0.921 215 R CB 0.000 30.354 30.300 0.090 0.000 0.687 215 R HN 0.000 nan 8.270 nan 0.000 0.535