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_B DATA FIRST_RESID 1 DATA SEQUENCE EVKVEESGGG LVQPGGSMKI ScVVSGLTFS NYWMSWVRQS PEKGLEWVAE DATA SEQUENCE ISDNYATYYA ESVKGKFTIS RDDSKSRLYL QLRTEDTGIY YcFLPMXXXX DATA SEQUENCE DYWGQGTSVT VSSAKTTPPS VYPLAPXXXX XXXXXSMVTL GcLVKGYFPE DATA SEQUENCE PVTVTWNSGS LSSGVHTFPA VLQSDLYTLS SSVTVPSSTW PSETVTcNVA DATA SEQUENCE HPASSTKVDK KIVP 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 0.000 176.537 176.600 -0.106 0.000 1.382 1 E CA 0.000 56.375 56.400 -0.041 0.000 0.976 1 E CB 0.000 29.699 29.700 -0.001 0.000 0.812 2 V N 1.649 121.436 119.914 -0.211 0.000 2.752 2 V HA -0.043 4.080 4.120 0.004 0.000 0.306 2 V C 0.547 176.483 176.094 -0.264 0.000 1.099 2 V CA 1.157 63.225 62.300 -0.386 0.000 1.240 2 V CB 0.077 31.323 31.823 -0.962 0.000 0.887 2 V HN 0.451 nan 8.190 nan 0.000 0.499 3 K N 3.829 124.110 120.400 -0.197 0.000 2.482 3 K HA 0.672 4.994 4.320 0.004 0.000 0.251 3 K C -1.786 174.768 176.600 -0.076 0.000 0.936 3 K CA -0.629 55.601 56.287 -0.094 0.000 0.791 3 K CB 2.165 34.633 32.500 -0.053 0.000 1.213 3 K HN 0.425 nan 8.250 nan 0.000 0.428 4 V N 3.420 123.324 119.914 -0.016 0.000 2.448 4 V HA 0.390 4.512 4.120 0.004 0.000 0.295 4 V C -0.836 175.279 176.094 0.034 0.000 1.025 4 V CA -0.645 61.657 62.300 0.002 0.000 0.859 4 V CB 1.454 33.304 31.823 0.046 0.000 0.988 4 V HN 0.854 nan 8.190 nan 0.000 0.431 5 E N 3.299 123.503 120.200 0.006 0.000 2.283 5 E HA 0.507 4.860 4.350 0.004 0.000 0.258 5 E C -0.969 175.646 176.600 0.025 0.000 0.893 5 E CA -0.573 55.841 56.400 0.024 0.000 0.798 5 E CB 1.517 31.219 29.700 0.004 0.000 1.242 5 E HN 0.739 nan 8.360 nan 0.000 0.414 6 E N 1.349 121.591 120.200 0.070 0.000 2.318 6 E HA 0.500 4.853 4.350 0.004 0.000 0.265 6 E C -0.701 175.949 176.600 0.082 0.000 1.069 6 E CA -0.232 56.237 56.400 0.116 0.000 0.893 6 E CB 1.552 31.377 29.700 0.207 0.000 1.076 6 E HN 0.502 nan 8.360 nan 0.000 0.414 7 S N -0.980 114.776 115.700 0.093 0.000 2.615 7 S HA 0.714 5.186 4.470 0.004 0.000 0.269 7 S C 0.506 175.124 174.600 0.030 0.000 1.161 7 S CA -0.480 57.745 58.200 0.042 0.000 0.817 7 S CB 1.509 64.720 63.200 0.018 0.000 1.131 7 S HN 0.993 nan 8.310 nan 0.000 0.467 8 G N -0.519 108.275 108.800 -0.010 0.000 2.201 8 G HA2 0.063 4.026 3.960 0.004 0.000 0.212 8 G HA3 0.063 4.026 3.960 0.004 0.000 0.212 8 G C 0.686 175.536 174.900 -0.083 0.000 0.994 8 G CA 0.143 45.218 45.100 -0.042 0.000 0.644 8 G HN 1.538 nan 8.290 nan 0.000 0.508 9 G N -0.390 108.363 108.800 -0.079 0.000 2.684 9 G HA2 0.729 4.692 3.960 0.004 0.000 0.255 9 G HA3 0.729 4.692 3.960 0.004 0.000 0.255 9 G C 0.733 175.579 174.900 -0.089 0.000 1.219 9 G CA 1.160 46.200 45.100 -0.099 0.000 0.901 9 G HN 1.836 nan 8.290 nan 0.000 0.548 10 G N -1.629 107.118 108.800 -0.089 0.000 2.339 10 G HA2 0.440 4.402 3.960 0.004 0.000 0.275 10 G HA3 0.440 4.402 3.960 0.004 0.000 0.275 10 G C -1.727 173.136 174.900 -0.062 0.000 1.323 10 G CA -0.251 44.800 45.100 -0.081 0.000 0.927 10 G HN 1.293 nan 8.290 nan 0.000 0.486 11 L N 0.002 121.204 121.223 -0.035 0.000 2.325 11 L HA 0.936 5.279 4.340 0.004 0.000 0.278 11 L C -0.190 176.688 176.870 0.013 0.000 1.023 11 L CA -0.787 54.059 54.840 0.011 0.000 0.811 11 L CB 1.661 43.757 42.059 0.062 0.000 1.249 11 L HN 1.164 nan 8.230 nan 0.000 0.431 12 V N 3.424 123.354 119.914 0.027 0.000 3.188 12 V HA 0.520 4.642 4.120 0.004 0.000 0.305 12 V C -0.977 175.143 176.094 0.043 0.000 1.232 12 V CA -0.615 61.697 62.300 0.020 0.000 1.043 12 V CB 2.577 34.391 31.823 -0.016 0.000 1.068 12 V HN 0.897 nan 8.190 nan 0.000 0.439 13 Q N 3.827 123.646 119.800 0.033 0.000 2.306 13 Q HA 0.437 4.779 4.340 0.004 0.000 0.241 13 Q C -2.523 173.495 176.000 0.031 0.000 0.948 13 Q CA -1.417 54.407 55.803 0.036 0.000 0.886 13 Q CB 0.453 29.205 28.738 0.023 0.000 1.227 13 Q HN 0.481 nan 8.270 nan 0.000 0.457 14 P HA 0.036 nan 4.420 nan 0.000 0.265 14 P C 0.406 177.719 177.300 0.021 0.000 1.193 14 P CA 1.114 64.233 63.100 0.032 0.000 0.765 14 P CB 0.530 32.248 31.700 0.031 0.000 0.823 15 G N 1.478 110.290 108.800 0.020 0.000 2.217 15 G HA2 -0.161 3.801 3.960 0.004 0.000 0.246 15 G HA3 -0.161 3.801 3.960 0.004 0.000 0.246 15 G C 0.633 175.536 174.900 0.006 0.000 0.990 15 G CA -0.073 45.035 45.100 0.012 0.000 0.627 15 G HN 0.884 nan 8.290 nan 0.000 0.522 16 G N -0.499 108.303 108.800 0.004 0.000 2.510 16 G HA2 0.644 4.607 3.960 0.004 0.000 0.280 16 G HA3 0.644 4.607 3.960 0.004 0.000 0.280 16 G C -0.073 174.815 174.900 -0.020 0.000 1.386 16 G CA 0.690 45.785 45.100 -0.009 0.000 1.047 16 G HN 0.997 nan 8.290 nan 0.000 0.527 17 S N -0.920 114.754 115.700 -0.043 0.000 2.595 17 S HA 0.760 5.233 4.470 0.004 0.000 0.281 17 S C -0.672 173.863 174.600 -0.108 0.000 1.117 17 S CA -0.558 57.598 58.200 -0.073 0.000 0.873 17 S CB 1.792 64.950 63.200 -0.070 0.000 1.108 17 S HN 0.435 nan 8.310 nan 0.000 0.477 18 M N 1.987 121.484 119.600 -0.171 0.000 2.531 18 M HA 0.500 4.983 4.480 0.004 0.000 0.286 18 M C -1.183 174.969 176.300 -0.247 0.000 1.232 18 M CA -0.567 54.610 55.300 -0.205 0.000 0.877 18 M CB 2.257 34.697 32.600 -0.268 0.000 1.726 18 M HN 0.653 nan 8.290 nan 0.000 0.463 19 K N 3.082 123.360 120.400 -0.203 0.000 2.545 19 K HA 0.732 5.055 4.320 0.004 0.000 0.252 19 K C -1.331 175.172 176.600 -0.163 0.000 0.948 19 K CA -0.445 55.728 56.287 -0.190 0.000 0.827 19 K CB 1.659 34.093 32.500 -0.110 0.000 1.128 19 K HN 0.771 nan 8.250 nan 0.000 0.429 20 I N 0.085 120.510 120.570 -0.242 0.000 2.982 20 I HA 0.696 4.868 4.170 0.004 0.000 0.312 20 I C -0.548 175.589 176.117 0.032 0.000 1.041 20 I CA -0.704 60.495 61.300 -0.169 0.000 1.053 20 I CB 2.132 39.923 38.000 -0.348 0.000 1.248 20 I HN 0.678 nan 8.210 nan 0.000 0.471 21 S N 1.869 117.684 115.700 0.192 0.000 2.625 21 S HA 0.829 5.302 4.470 0.004 0.000 0.271 21 S C -0.747 174.000 174.600 0.246 0.000 1.161 21 S CA -0.529 57.809 58.200 0.229 0.000 0.820 21 S CB 1.337 64.500 63.200 -0.061 0.000 1.137 21 S HN 1.355 nan 8.310 nan 0.000 0.470 22 c N -0.105 118.510 118.600 0.025 0.000 3.086 22 c HA 0.914 5.487 4.570 0.004 0.000 0.311 22 c C -0.507 173.474 174.090 -0.182 0.000 1.260 22 c CA -0.711 55.579 56.329 -0.065 0.000 1.426 22 c CB 0.666 43.093 42.510 -0.139 0.000 1.826 22 c HN 1.134 nan 8.230 nan 0.000 0.474 23 V N 2.757 122.580 119.914 -0.153 0.000 2.513 23 V HA 0.811 4.933 4.120 0.004 0.000 0.299 23 V C -0.606 175.400 176.094 -0.146 0.000 1.035 23 V CA -0.181 61.992 62.300 -0.210 0.000 0.889 23 V CB 1.798 33.519 31.823 -0.169 0.000 0.988 23 V HN 0.952 nan 8.190 nan 0.000 0.440 24 V N 6.629 126.448 119.914 -0.159 0.000 2.448 24 V HA 0.703 4.826 4.120 0.004 0.000 0.295 24 V C 0.091 176.149 176.094 -0.060 0.000 1.025 24 V CA -0.175 62.094 62.300 -0.052 0.000 0.859 24 V CB 1.726 33.617 31.823 0.113 0.000 0.988 24 V HN 1.064 nan 8.190 nan 0.000 0.431 25 S N 2.191 117.845 115.700 -0.077 0.000 2.677 25 S HA 0.869 5.342 4.470 0.004 0.000 0.304 25 S C 0.736 175.277 174.600 -0.099 0.000 1.108 25 S CA -0.028 58.130 58.200 -0.069 0.000 0.944 25 S CB 1.843 65.004 63.200 -0.064 0.000 1.127 25 S HN 2.179 nan 8.310 nan 0.000 0.511 26 G N -0.421 108.333 108.800 -0.075 0.000 2.157 26 G HA2 -0.073 3.890 3.960 0.004 0.000 0.248 26 G HA3 -0.073 3.890 3.960 0.004 0.000 0.248 26 G C -0.355 174.485 174.900 -0.101 0.000 0.979 26 G CA 0.586 45.628 45.100 -0.096 0.000 0.650 26 G HN 1.747 nan 8.290 nan 0.000 0.529 27 L N -4.805 116.382 121.223 -0.059 0.000 2.933 27 L HA 0.870 5.213 4.340 0.004 0.000 0.271 27 L C -0.238 176.699 176.870 0.112 0.000 1.071 27 L CA -0.883 53.958 54.840 0.003 0.000 0.938 27 L CB 0.387 42.360 42.059 -0.144 0.000 1.534 27 L HN -0.023 nan 8.230 nan 0.000 0.396 28 T N 1.418 116.114 114.554 0.236 0.000 2.794 28 T HA 0.280 4.632 4.350 0.004 0.000 0.304 28 T C 0.618 175.536 174.700 0.363 0.000 0.973 28 T CA 0.087 62.329 62.100 0.237 0.000 0.972 28 T CB -0.196 68.766 68.868 0.158 0.000 0.952 28 T HN 0.552 nan 8.240 nan 0.000 0.509 29 F N 3.876 123.920 119.950 0.156 0.000 2.091 29 F HA -0.219 4.310 4.527 0.005 0.000 0.299 29 F C 2.521 178.449 175.800 0.213 0.000 1.103 29 F CA 2.110 60.214 58.000 0.174 0.000 1.228 29 F CB -0.301 38.740 39.000 0.070 0.000 0.984 29 F HN 0.591 nan 8.300 nan 0.000 0.477 30 S N -0.555 115.287 115.700 0.238 0.000 2.465 30 S HA -0.234 4.239 4.470 0.004 0.000 0.241 30 S C 1.267 175.844 174.600 -0.038 0.000 1.000 30 S CA 1.522 59.783 58.200 0.102 0.000 0.964 30 S CB -1.190 62.113 63.200 0.172 0.000 0.763 30 S HN 0.687 nan 8.310 nan 0.000 0.512 31 N N -0.347 118.281 118.700 -0.119 0.000 2.270 31 N HA 0.227 4.970 4.740 0.004 0.000 0.198 31 N C -1.116 173.998 175.510 -0.660 0.000 1.117 31 N CA -0.087 52.739 53.050 -0.373 0.000 0.845 31 N CB 0.275 38.475 38.487 -0.479 0.000 0.980 31 N HN 0.417 nan 8.380 nan 0.000 0.486 32 Y N -0.525 119.692 120.300 -0.139 0.000 2.409 32 Y HA 0.316 4.869 4.550 0.005 0.000 0.343 32 Y C -0.390 175.494 175.900 -0.027 0.000 0.973 32 Y CA -1.384 56.630 58.100 -0.142 0.000 1.064 32 Y CB 0.628 38.980 38.460 -0.180 0.000 1.207 32 Y HN -0.036 nan 8.280 nan 0.000 0.452 33 W N 4.059 125.327 121.300 -0.053 0.000 2.181 33 W HA 0.358 5.021 4.660 0.004 0.000 0.335 33 W C -0.371 176.078 176.519 -0.115 0.000 1.310 33 W CA -0.970 56.330 57.345 -0.076 0.000 1.226 33 W CB 0.090 29.505 29.460 -0.075 0.000 1.155 33 W HN 0.226 nan 8.180 nan 0.000 0.565 34 M N 2.155 121.815 119.600 0.100 0.000 2.501 34 M HA 0.335 4.818 4.480 0.004 0.000 0.293 34 M C -0.225 176.082 176.300 0.012 0.000 1.192 34 M CA -0.865 54.417 55.300 -0.029 0.000 0.886 34 M CB 1.977 34.523 32.600 -0.090 0.000 1.710 34 M HN 0.442 nan 8.290 nan 0.000 0.457 35 S N 0.602 116.274 115.700 -0.046 0.000 2.618 35 S HA 0.823 5.296 4.470 0.004 0.000 0.277 35 S C -2.141 172.417 174.600 -0.070 0.000 1.138 35 S CA -0.717 57.518 58.200 0.058 0.000 0.844 35 S CB 1.765 65.159 63.200 0.323 0.000 1.127 35 S HN 0.657 nan 8.310 nan 0.000 0.474 36 W N 0.788 122.139 121.300 0.085 0.000 2.529 36 W HA 0.692 5.355 4.660 0.004 0.000 0.321 36 W C -1.092 175.502 176.519 0.125 0.000 1.047 36 W CA -0.635 56.799 57.345 0.148 0.000 1.216 36 W CB 2.102 31.666 29.460 0.172 0.000 1.357 36 W HN 0.577 nan 8.180 nan 0.000 0.489 37 V N 4.546 124.735 119.914 0.458 0.000 2.531 37 V HA 0.518 4.641 4.120 0.004 0.000 0.301 37 V C -0.055 176.265 176.094 0.377 0.000 1.034 37 V CA -1.279 61.245 62.300 0.374 0.000 0.865 37 V CB 1.333 33.342 31.823 0.310 0.000 0.995 37 V HN 0.592 nan 8.190 nan 0.000 0.424 38 R N 3.609 124.188 120.500 0.132 0.000 2.643 38 R HA 0.800 5.143 4.340 0.004 0.000 0.272 38 R C -0.815 175.518 176.300 0.055 0.000 0.995 38 R CA -0.835 55.184 56.100 -0.134 0.000 1.032 38 R CB 2.079 31.899 30.300 -0.801 0.000 1.126 38 R HN 0.658 nan 8.270 nan 0.000 0.505 39 Q N 1.364 121.199 119.800 0.059 0.000 2.323 39 Q HA 0.384 4.727 4.340 0.004 0.000 0.271 39 Q C -1.648 174.384 176.000 0.052 0.000 1.048 39 Q CA -0.589 55.276 55.803 0.103 0.000 0.792 39 Q CB 2.160 31.029 28.738 0.219 0.000 1.280 39 Q HN 0.920 nan 8.270 nan 0.000 0.441 40 S N 1.919 117.649 115.700 0.050 0.000 2.579 40 S HA 0.553 5.025 4.470 0.004 0.000 0.272 40 S C -2.437 172.193 174.600 0.051 0.000 1.141 40 S CA -1.118 57.114 58.200 0.053 0.000 0.843 40 S CB 1.554 64.787 63.200 0.054 0.000 1.122 40 S HN 0.481 nan 8.310 nan 0.000 0.468 41 P HA -0.100 nan 4.420 nan 0.000 0.215 41 P C 1.390 178.716 177.300 0.044 0.000 1.157 41 P CA 1.572 64.701 63.100 0.048 0.000 0.868 41 P CB 0.096 31.829 31.700 0.055 0.000 0.788 42 E N -0.206 120.023 120.200 0.047 0.000 2.107 42 E HA -0.139 4.214 4.350 0.004 0.000 0.191 42 E C 1.334 177.959 176.600 0.041 0.000 0.982 42 E CA 1.385 57.810 56.400 0.043 0.000 0.809 42 E CB -0.270 29.457 29.700 0.045 0.000 0.756 42 E HN 0.003 nan 8.360 nan 0.000 0.459 43 K N -0.438 119.989 120.400 0.045 0.000 2.402 43 K HA 0.277 4.599 4.320 0.004 0.000 0.204 43 K C 0.895 177.524 176.600 0.048 0.000 1.056 43 K CA 0.431 56.746 56.287 0.047 0.000 1.069 43 K CB 0.846 33.377 32.500 0.052 0.000 0.888 43 K HN 0.239 nan 8.250 nan 0.000 0.546 44 G N 2.322 111.147 108.800 0.043 0.000 2.582 44 G HA2 -0.324 3.639 3.960 0.004 0.000 0.288 44 G HA3 -0.324 3.639 3.960 0.004 0.000 0.288 44 G C -0.215 174.716 174.900 0.052 0.000 1.247 44 G CA -0.254 44.868 45.100 0.037 0.000 0.972 44 G HN 0.208 nan 8.290 nan 0.000 0.557 45 L N 1.272 122.524 121.223 0.048 0.000 2.361 45 L HA 0.483 4.826 4.340 0.004 0.000 0.278 45 L C 0.641 177.585 176.870 0.122 0.000 1.113 45 L CA 0.222 55.113 54.840 0.085 0.000 0.849 45 L CB 1.060 43.153 42.059 0.057 0.000 1.155 45 L HN 0.674 nan 8.230 nan 0.000 0.452 46 E N 4.117 124.411 120.200 0.157 0.000 2.325 46 E HA 0.088 4.440 4.350 0.004 0.000 0.248 46 E C -1.212 175.550 176.600 0.270 0.000 0.912 46 E CA -0.788 55.725 56.400 0.189 0.000 0.782 46 E CB 0.884 30.658 29.700 0.122 0.000 1.264 46 E HN 0.502 nan 8.360 nan 0.000 0.417 47 W N 5.922 127.295 121.300 0.122 0.000 2.295 47 W HA 0.083 4.745 4.660 0.005 0.000 0.335 47 W C 0.504 177.135 176.519 0.186 0.000 1.351 47 W CA 0.425 57.868 57.345 0.163 0.000 1.273 47 W CB 0.889 30.435 29.460 0.143 0.000 1.214 47 W HN 0.390 nan 8.180 nan 0.000 0.563 48 V N 2.550 122.298 119.914 -0.278 0.000 3.359 48 V HA 0.674 4.797 4.120 0.004 0.000 0.245 48 V C 0.451 176.196 176.094 -0.581 0.000 1.247 48 V CA 0.377 62.510 62.300 -0.278 0.000 1.145 48 V CB -0.604 31.291 31.823 0.120 0.000 0.906 48 V HN 0.964 nan 8.190 nan 0.000 0.464 49 A N -0.218 122.130 122.820 -0.786 0.000 2.605 49 A HA 0.823 5.145 4.320 0.004 0.000 0.294 49 A C -1.155 176.217 177.584 -0.354 0.000 1.062 49 A CA -0.222 51.486 52.037 -0.547 0.000 0.682 49 A CB 1.928 20.916 19.000 -0.019 0.000 1.278 49 A HN 0.448 nan 8.150 nan 0.000 0.410 50 E N 0.400 120.488 120.200 -0.186 0.000 2.372 50 E HA 0.752 5.104 4.350 0.004 0.000 0.279 50 E C -1.750 174.910 176.600 0.100 0.000 0.946 50 E CA -0.454 56.010 56.400 0.106 0.000 0.769 50 E CB 2.093 32.028 29.700 0.392 0.000 1.230 50 E HN 0.836 nan 8.360 nan 0.000 0.442 51 I N 1.488 122.115 120.570 0.095 0.000 3.279 51 I HA 0.246 4.418 4.170 0.004 0.000 0.315 51 I C 0.530 176.649 176.117 0.004 0.000 1.187 51 I CA 0.112 61.461 61.300 0.082 0.000 0.953 51 I CB 1.907 39.980 38.000 0.122 0.000 1.279 51 I HN 0.883 nan 8.210 nan 0.000 0.465 52 S N 0.586 116.137 115.700 -0.248 0.000 2.505 52 S HA -0.311 4.162 4.470 0.004 0.000 0.314 52 S C 0.531 175.067 174.600 -0.106 0.000 1.350 52 S CA 2.133 60.253 58.200 -0.134 0.000 1.202 52 S CB -1.509 61.647 63.200 -0.073 0.000 1.415 52 S HN 0.786 nan 8.310 nan 0.000 0.794 53 D N 1.437 121.757 120.400 -0.133 0.000 2.388 53 D HA 0.233 4.876 4.640 0.004 0.000 0.221 53 D C 0.681 176.924 176.300 -0.095 0.000 1.133 53 D CA 0.303 54.257 54.000 -0.078 0.000 0.831 53 D CB -0.356 40.419 40.800 -0.042 0.000 0.962 53 D HN 0.532 nan 8.370 nan 0.000 0.502 54 N N 0.962 119.567 118.700 -0.159 0.000 2.721 54 N HA -0.301 4.442 4.740 0.004 0.000 0.249 54 N C -0.937 174.577 175.510 0.006 0.000 1.072 54 N CA 0.313 53.302 53.050 -0.103 0.000 0.710 54 N CB -1.945 36.533 38.487 -0.016 0.000 0.993 54 N HN 0.237 nan 8.380 nan 0.000 0.547 55 Y N -3.945 116.361 120.300 0.009 0.000 3.168 55 Y HA -0.294 4.259 4.550 0.005 0.000 0.207 55 Y C 1.106 176.990 175.900 -0.026 0.000 1.280 55 Y CA 0.521 58.626 58.100 0.009 0.000 1.235 55 Y CB -2.176 36.305 38.460 0.034 0.000 1.370 55 Y HN 0.495 nan 8.280 nan 0.000 0.537 56 A N 0.763 123.606 122.820 0.039 0.000 2.546 56 A HA 0.469 4.792 4.320 0.004 0.000 0.243 56 A C 0.902 178.396 177.584 -0.149 0.000 1.063 56 A CA 0.649 52.635 52.037 -0.084 0.000 0.757 56 A CB 0.114 19.064 19.000 -0.082 0.000 0.991 56 A HN 0.646 nan 8.150 nan 0.000 0.503 57 T N -0.149 114.191 114.554 -0.358 0.000 2.932 57 T HA 0.757 5.110 4.350 0.004 0.000 0.289 57 T C -0.876 173.340 174.700 -0.806 0.000 1.039 57 T CA -0.539 61.338 62.100 -0.372 0.000 1.024 57 T CB 1.056 69.816 68.868 -0.180 0.000 1.090 57 T HN 0.479 nan 8.240 nan 0.000 0.496 58 Y N -0.454 119.616 120.300 -0.382 0.000 2.504 58 Y HA 0.641 5.193 4.550 0.004 0.000 0.344 58 Y C -1.251 174.315 175.900 -0.556 0.000 1.023 58 Y CA -1.285 56.697 58.100 -0.196 0.000 1.020 58 Y CB 1.959 40.481 38.460 0.104 0.000 1.282 58 Y HN 0.728 nan 8.280 nan 0.000 0.454 59 Y N 0.315 120.729 120.300 0.189 0.000 2.524 59 Y HA 0.720 5.273 4.550 0.004 0.000 0.347 59 Y C -0.008 175.942 175.900 0.083 0.000 1.005 59 Y CA -1.584 56.504 58.100 -0.021 0.000 1.025 59 Y CB 1.867 40.325 38.460 -0.004 0.000 1.275 59 Y HN 0.761 nan 8.280 nan 0.000 0.460 60 A N 1.277 124.153 122.820 0.092 0.000 2.407 60 A HA 0.223 4.546 4.320 0.004 0.000 0.248 60 A C 1.311 178.987 177.584 0.152 0.000 1.082 60 A CA -0.131 52.054 52.037 0.246 0.000 0.785 60 A CB 0.427 19.536 19.000 0.182 0.000 1.020 60 A HN 0.959 nan 8.150 nan 0.000 0.489 61 E N 1.692 121.982 120.200 0.150 0.000 2.130 61 E HA -0.215 4.138 4.350 0.004 0.000 0.196 61 E C 2.127 178.733 176.600 0.010 0.000 0.998 61 E CA 2.356 58.803 56.400 0.079 0.000 0.806 61 E CB -0.269 29.476 29.700 0.075 0.000 0.738 61 E HN 0.857 nan 8.360 nan 0.000 0.459 62 S N -0.520 115.181 115.700 0.001 0.000 2.380 62 S HA -0.252 4.221 4.470 0.004 0.000 0.229 62 S C 1.988 176.486 174.600 -0.171 0.000 1.043 62 S CA 1.840 60.004 58.200 -0.061 0.000 1.038 62 S CB -0.898 62.277 63.200 -0.041 0.000 0.872 62 S HN 0.387 nan 8.310 nan 0.000 0.456 63 V N -2.216 117.553 119.914 -0.241 0.000 3.528 63 V HA 0.410 4.533 4.120 0.004 0.000 0.294 63 V C 0.251 176.151 176.094 -0.323 0.000 1.404 63 V CA -0.747 61.255 62.300 -0.496 0.000 1.065 63 V CB -0.678 30.549 31.823 -0.993 0.000 0.904 63 V HN 0.220 nan 8.190 nan 0.000 0.435 64 K N 1.703 121.998 120.400 -0.175 0.000 2.489 64 K HA 0.386 4.708 4.320 0.004 0.000 0.278 64 K C 1.363 177.851 176.600 -0.187 0.000 1.000 64 K CA 0.983 57.159 56.287 -0.184 0.000 1.012 64 K CB 0.428 32.891 32.500 -0.061 0.000 0.903 64 K HN 0.664 nan 8.250 nan 0.000 0.485 65 G N 2.655 111.317 108.800 -0.230 0.000 2.234 65 G HA2 -0.347 3.616 3.960 0.004 0.000 0.260 65 G HA3 -0.347 3.616 3.960 0.004 0.000 0.260 65 G C 0.883 175.718 174.900 -0.109 0.000 0.987 65 G CA 0.732 45.742 45.100 -0.150 0.000 0.625 65 G HN 0.646 nan 8.290 nan 0.000 0.532 66 K N -1.323 119.014 120.400 -0.105 0.000 2.329 66 K HA 0.397 4.720 4.320 0.004 0.000 0.198 66 K C 0.058 176.814 176.600 0.260 0.000 1.085 66 K CA 0.159 56.464 56.287 0.030 0.000 0.961 66 K CB 0.483 32.968 32.500 -0.025 0.000 0.971 66 K HN 0.191 nan 8.250 nan 0.000 0.502 67 F N 1.041 120.888 119.950 -0.172 0.000 2.492 67 F HA 0.387 4.917 4.527 0.005 0.000 0.327 67 F C -0.027 175.671 175.800 -0.170 0.000 1.079 67 F CA -1.188 56.738 58.000 -0.124 0.000 0.967 67 F CB 1.977 40.966 39.000 -0.018 0.000 1.169 67 F HN -0.306 nan 8.300 nan 0.000 0.472 68 T N 4.237 118.868 114.554 0.128 0.000 2.881 68 T HA 0.477 4.830 4.350 0.004 0.000 0.291 68 T C -0.489 174.363 174.700 0.252 0.000 0.990 68 T CA -0.389 61.827 62.100 0.193 0.000 0.976 68 T CB 1.541 70.450 68.868 0.069 0.000 0.970 68 T HN 0.489 nan 8.240 nan 0.000 0.438 69 I N 3.487 124.298 120.570 0.403 0.000 2.499 69 I HA 0.676 4.849 4.170 0.004 0.000 0.296 69 I C -0.031 176.239 176.117 0.254 0.000 0.992 69 I CA 0.089 61.577 61.300 0.313 0.000 1.297 69 I CB 0.824 38.995 38.000 0.285 0.000 1.410 69 I HN 0.832 nan 8.210 nan 0.000 0.507 70 S N 6.738 122.614 115.700 0.293 0.000 2.625 70 S HA 0.703 5.176 4.470 0.004 0.000 0.271 70 S C -1.085 173.721 174.600 0.344 0.000 1.161 70 S CA -1.077 57.260 58.200 0.229 0.000 0.820 70 S CB 2.029 65.313 63.200 0.141 0.000 1.137 70 S HN 0.858 nan 8.310 nan 0.000 0.470 71 R N 0.119 120.766 120.500 0.244 0.000 2.725 71 R HA 0.682 5.024 4.340 0.004 0.000 0.277 71 R C -2.170 174.282 176.300 0.253 0.000 0.987 71 R CA -0.658 55.643 56.100 0.335 0.000 0.901 71 R CB 1.713 32.235 30.300 0.370 0.000 1.207 71 R HN 0.587 nan 8.270 nan 0.000 0.463 72 D N 1.790 122.373 120.400 0.306 0.000 2.446 72 D HA 0.151 4.794 4.640 0.004 0.000 0.251 72 D C -0.263 176.133 176.300 0.161 0.000 1.137 72 D CA -0.394 53.727 54.000 0.202 0.000 0.890 72 D CB 1.361 42.306 40.800 0.242 0.000 1.071 72 D HN 0.502 nan 8.370 nan 0.000 0.528 73 D N 0.980 121.537 120.400 0.261 0.000 2.182 73 D HA -0.170 4.473 4.640 0.004 0.000 0.201 73 D C 1.942 178.348 176.300 0.176 0.000 0.986 73 D CA 1.091 55.303 54.000 0.352 0.000 0.847 73 D CB 0.172 41.186 40.800 0.356 0.000 0.942 73 D HN 0.497 nan 8.370 nan 0.000 0.467 74 S N -0.008 115.758 115.700 0.110 0.000 2.447 74 S HA -0.068 4.405 4.470 0.004 0.000 0.233 74 S C 1.520 176.125 174.600 0.008 0.000 1.006 74 S CA 0.637 58.874 58.200 0.062 0.000 0.957 74 S CB -0.060 63.174 63.200 0.056 0.000 0.773 74 S HN 0.185 nan 8.310 nan 0.000 0.507 75 K N 0.809 121.187 120.400 -0.037 0.000 2.358 75 K HA 0.322 4.645 4.320 0.004 0.000 0.197 75 K C -0.043 176.397 176.600 -0.267 0.000 1.025 75 K CA 0.297 56.521 56.287 -0.104 0.000 1.104 75 K CB 0.337 32.801 32.500 -0.060 0.000 0.855 75 K HN 0.243 nan 8.250 nan 0.000 0.531 76 S N 1.400 116.857 115.700 -0.405 0.000 3.614 76 S HA -0.197 4.275 4.470 0.004 0.000 0.360 76 S C -0.181 173.585 174.600 -1.390 0.000 1.023 76 S CA 0.767 58.393 58.200 -0.957 0.000 1.114 76 S CB -1.064 61.880 63.200 -0.427 0.000 0.907 76 S HN 0.442 nan 8.310 nan 0.000 0.470 77 R N -0.034 119.794 120.500 -1.120 0.000 2.599 77 R HA 0.687 5.030 4.340 0.004 0.000 0.295 77 R C -0.905 175.062 176.300 -0.554 0.000 0.963 77 R CA -0.839 54.805 56.100 -0.760 0.000 0.883 77 R CB 0.843 30.818 30.300 -0.541 0.000 1.171 77 R HN 0.199 nan 8.270 nan 0.000 0.450 78 L N 3.927 124.938 121.223 -0.352 0.000 2.325 78 L HA 0.514 4.857 4.340 0.004 0.000 0.278 78 L C -1.556 175.223 176.870 -0.152 0.000 1.023 78 L CA -0.272 54.554 54.840 -0.022 0.000 0.811 78 L CB 1.215 43.328 42.059 0.089 0.000 1.249 78 L HN 0.554 nan 8.230 nan 0.000 0.431 79 Y N 4.133 124.666 120.300 0.389 0.000 2.570 79 Y HA 0.703 5.256 4.550 0.004 0.000 0.345 79 Y C -0.898 175.181 175.900 0.298 0.000 1.014 79 Y CA -0.907 57.384 58.100 0.319 0.000 1.063 79 Y CB 1.898 40.431 38.460 0.121 0.000 1.272 79 Y HN 0.409 nan 8.280 nan 0.000 0.477 80 L N 2.578 123.827 121.223 0.044 0.000 2.446 80 L HA 0.478 4.821 4.340 0.004 0.000 0.268 80 L C -0.963 175.686 176.870 -0.369 0.000 0.975 80 L CA -0.575 54.039 54.840 -0.378 0.000 0.848 80 L CB 1.452 42.754 42.059 -1.261 0.000 1.225 80 L HN 0.679 nan 8.230 nan 0.000 0.410 81 Q N 4.162 123.824 119.800 -0.230 0.000 2.227 81 Q HA 0.886 5.229 4.340 0.004 0.000 0.245 81 Q C -1.728 174.066 176.000 -0.342 0.000 0.926 81 Q CA -0.058 55.605 55.803 -0.234 0.000 0.895 81 Q CB 1.282 29.947 28.738 -0.122 0.000 1.230 81 Q HN 0.676 nan 8.270 nan 0.000 0.450 82 L N 2.269 123.527 121.223 0.058 0.000 2.789 82 L HA 0.467 4.809 4.340 0.004 0.000 0.254 82 L C -0.981 175.928 176.870 0.065 0.000 0.952 82 L CA -0.960 53.931 54.840 0.084 0.000 0.942 82 L CB 1.860 43.960 42.059 0.067 0.000 1.502 82 L HN 0.812 nan 8.230 nan 0.000 0.425 83 R N -1.414 119.132 120.500 0.077 0.000 2.902 83 R HA 0.607 4.950 4.340 0.004 0.000 0.258 83 R C 0.676 177.024 176.300 0.080 0.000 1.071 83 R CA -0.134 56.004 56.100 0.063 0.000 1.024 83 R CB 1.380 31.709 30.300 0.048 0.000 1.184 83 R HN 0.670 nan 8.270 nan 0.000 0.492 84 T N -2.004 112.594 114.554 0.073 0.000 2.803 84 T HA -0.139 4.214 4.350 0.004 0.000 0.269 84 T C 1.042 175.802 174.700 0.100 0.000 1.052 84 T CA 1.610 63.763 62.100 0.088 0.000 1.136 84 T CB -0.329 68.586 68.868 0.079 0.000 0.864 84 T HN 0.730 nan 8.240 nan 0.000 0.467 85 E N 1.327 121.580 120.200 0.088 0.000 2.472 85 E HA -0.018 4.334 4.350 0.004 0.000 0.200 85 E C 1.542 178.217 176.600 0.125 0.000 1.046 85 E CA 0.665 57.120 56.400 0.092 0.000 0.871 85 E CB -0.173 29.567 29.700 0.066 0.000 0.806 85 E HN 0.590 nan 8.360 nan 0.000 0.533 86 D N 0.269 120.764 120.400 0.158 0.000 2.349 86 D HA -0.029 4.613 4.640 0.004 0.000 0.224 86 D C 0.001 176.482 176.300 0.302 0.000 1.029 86 D CA 0.437 54.593 54.000 0.261 0.000 0.879 86 D CB -0.013 40.962 40.800 0.291 0.000 0.906 86 D HN 0.056 nan 8.370 nan 0.000 0.528 87 T N 0.876 115.554 114.554 0.207 0.000 2.908 87 T HA 0.411 4.764 4.350 0.004 0.000 0.301 87 T C 0.667 175.494 174.700 0.212 0.000 1.019 87 T CA 0.298 62.516 62.100 0.197 0.000 1.152 87 T CB 1.200 70.156 68.868 0.148 0.000 0.966 87 T HN 0.262 nan 8.240 nan 0.000 0.540 88 G N 1.926 110.872 108.800 0.243 0.000 2.313 88 G HA2 0.385 4.348 3.960 0.004 0.000 0.296 88 G HA3 0.385 4.348 3.960 0.004 0.000 0.296 88 G C -1.825 173.174 174.900 0.165 0.000 1.356 88 G CA -1.032 44.151 45.100 0.138 0.000 0.833 88 G HN 0.558 nan 8.290 nan 0.000 0.552 89 I N 0.646 121.234 120.570 0.030 0.000 2.342 89 I HA 0.377 4.549 4.170 0.004 0.000 0.291 89 I C -0.768 175.273 176.117 -0.126 0.000 1.010 89 I CA -0.924 60.354 61.300 -0.037 0.000 1.308 89 I CB 0.567 38.472 38.000 -0.158 0.000 1.400 89 I HN 0.356 nan 8.210 nan 0.000 0.488 90 Y N 6.210 126.445 120.300 -0.109 0.000 2.331 90 Y HA 0.417 4.970 4.550 0.004 0.000 0.338 90 Y C -0.392 175.593 175.900 0.142 0.000 0.976 90 Y CA -0.419 57.747 58.100 0.110 0.000 1.137 90 Y CB 1.097 39.612 38.460 0.092 0.000 1.172 90 Y HN 0.334 nan 8.280 nan 0.000 0.478 91 Y N 1.175 121.786 120.300 0.519 0.000 2.360 91 Y HA 0.430 4.982 4.550 0.005 0.000 0.337 91 Y C 0.047 176.087 175.900 0.233 0.000 1.039 91 Y CA -1.009 57.339 58.100 0.412 0.000 1.109 91 Y CB 1.099 39.858 38.460 0.498 0.000 1.201 91 Y HN 0.498 nan 8.280 nan 0.000 0.458 92 c N 4.151 122.769 118.600 0.030 0.000 2.514 92 c HA 0.312 4.885 4.570 0.004 0.000 0.392 92 c C -0.267 173.812 174.090 -0.018 0.000 1.294 92 c CA -0.471 55.644 56.329 -0.357 0.000 1.957 92 c CB -1.257 40.923 42.510 -0.550 0.000 2.541 92 c HN 0.638 nan 8.230 nan 0.000 0.569 93 F N 4.760 124.516 119.950 -0.324 0.000 2.499 93 F HA 0.495 5.024 4.527 0.004 0.000 0.333 93 F C -0.590 175.027 175.800 -0.305 0.000 1.138 93 F CA -1.186 56.508 58.000 -0.511 0.000 0.945 93 F CB 0.663 39.182 39.000 -0.801 0.000 1.181 93 F HN 0.515 nan 8.300 nan 0.000 0.435 94 L N 9.253 130.164 121.223 -0.521 0.000 2.312 94 L HA 0.470 4.812 4.340 0.004 0.000 0.287 94 L C -2.391 173.940 176.870 -0.897 0.000 1.091 94 L CA -1.828 52.716 54.840 -0.492 0.000 0.846 94 L CB 0.446 42.388 42.059 -0.196 0.000 1.219 94 L HN 0.425 nan 8.230 nan 0.000 0.439 95 P HA 0.080 nan 4.420 nan 0.000 0.267 95 P C -0.463 176.536 177.300 -0.503 0.000 1.205 95 P CA 0.300 62.803 63.100 -0.995 0.000 0.765 95 P CB 0.659 32.090 31.700 -0.448 0.000 0.828 102 Y N -0.347 119.910 120.300 -0.072 0.000 2.442 102 Y HA 0.552 5.105 4.550 0.004 0.000 0.344 102 Y C -0.938 174.980 175.900 0.031 0.000 0.976 102 Y CA -1.037 57.076 58.100 0.023 0.000 1.040 102 Y CB 1.445 39.863 38.460 -0.070 0.000 1.228 102 Y HN -0.250 nan 8.280 nan 0.000 0.451 103 W N 0.856 122.327 121.300 0.284 0.000 2.761 103 W HA 0.724 5.386 4.660 0.004 0.000 0.340 103 W C 0.439 177.067 176.519 0.182 0.000 1.072 103 W CA -1.057 56.420 57.345 0.220 0.000 1.215 103 W CB 1.588 31.080 29.460 0.053 0.000 1.420 103 W HN 0.725 nan 8.180 nan 0.000 0.519 104 G N 0.919 109.994 108.800 0.459 0.000 2.553 104 G HA2 0.211 4.173 3.960 0.004 0.000 0.278 104 G HA3 0.211 4.173 3.960 0.004 0.000 0.278 104 G C 0.622 175.779 174.900 0.429 0.000 1.349 104 G CA -0.268 45.041 45.100 0.348 0.000 1.037 104 G HN 0.499 nan 8.290 nan 0.000 0.508 105 Q N -0.508 119.467 119.800 0.291 0.000 2.398 105 Q HA 0.260 4.602 4.340 0.004 0.000 0.204 105 Q C 0.833 176.962 176.000 0.215 0.000 0.932 105 Q CA 1.057 57.015 55.803 0.257 0.000 0.916 105 Q CB -0.278 28.540 28.738 0.133 0.000 1.024 105 Q HN 1.856 nan 8.270 nan 0.000 0.504 106 G N 0.410 109.267 108.800 0.094 0.000 2.719 106 G HA2 -0.153 3.810 3.960 0.004 0.000 0.686 106 G HA3 -0.153 3.810 3.960 0.004 0.000 0.686 106 G C -1.087 173.757 174.900 -0.094 0.000 1.201 106 G CA -0.114 44.797 45.100 -0.315 0.000 0.768 106 G HN 0.348 nan 8.290 nan 0.000 0.629 107 T N -0.061 114.475 114.554 -0.030 0.000 2.861 107 T HA 0.696 5.049 4.350 0.004 0.000 0.287 107 T C 0.331 175.042 174.700 0.019 0.000 1.003 107 T CA 0.564 62.670 62.100 0.011 0.000 0.977 107 T CB 1.482 70.381 68.868 0.052 0.000 0.996 107 T HN 1.653 nan 8.240 nan 0.000 0.448 108 S N 3.196 118.891 115.700 -0.009 0.000 2.499 108 S HA 0.656 5.129 4.470 0.004 0.000 0.279 108 S C -0.700 173.899 174.600 -0.003 0.000 1.219 108 S CA -0.501 57.704 58.200 0.009 0.000 1.062 108 S CB 0.383 63.566 63.200 -0.029 0.000 0.978 108 S HN 0.579 nan 8.310 nan 0.000 0.489 109 V N 5.049 124.991 119.914 0.047 0.000 2.483 109 V HA 0.478 4.601 4.120 0.004 0.000 0.297 109 V C -0.203 175.916 176.094 0.042 0.000 1.027 109 V CA -0.603 61.687 62.300 -0.017 0.000 0.855 109 V CB 1.997 33.730 31.823 -0.150 0.000 0.995 109 V HN 0.967 nan 8.190 nan 0.000 0.424 110 T N 4.337 118.898 114.554 0.012 0.000 2.807 110 T HA 0.592 4.944 4.350 0.004 0.000 0.279 110 T C -0.520 174.226 174.700 0.077 0.000 0.993 110 T CA -0.421 61.710 62.100 0.051 0.000 0.970 110 T CB 1.741 70.609 68.868 -0.001 0.000 0.950 110 T HN 0.314 nan 8.240 nan 0.000 0.441 111 V N 3.091 123.073 119.914 0.112 0.000 2.350 111 V HA 0.776 4.899 4.120 0.004 0.000 0.285 111 V C -0.130 176.048 176.094 0.140 0.000 1.014 111 V CA -0.401 61.962 62.300 0.104 0.000 0.831 111 V CB 1.167 33.044 31.823 0.089 0.000 1.000 111 V HN 0.940 nan 8.190 nan 0.000 0.433 112 S N 2.665 118.454 115.700 0.149 0.000 2.543 112 S HA 0.335 4.808 4.470 0.004 0.000 0.274 112 S C 0.730 175.387 174.600 0.096 0.000 1.149 112 S CA 0.158 58.450 58.200 0.154 0.000 0.866 112 S CB 2.104 65.490 63.200 0.310 0.000 1.111 112 S HN 0.919 nan 8.310 nan 0.000 0.457 113 S N 2.199 117.917 115.700 0.030 0.000 2.562 113 S HA 0.412 4.885 4.470 0.004 0.000 0.221 113 S C 0.918 175.488 174.600 -0.050 0.000 0.975 113 S CA 0.286 58.485 58.200 -0.002 0.000 0.918 113 S CB -0.316 62.874 63.200 -0.016 0.000 0.772 113 S HN 1.172 nan 8.310 nan 0.000 0.531 114 A N 2.427 125.161 122.820 -0.145 0.000 2.406 114 A HA 0.447 4.770 4.320 0.004 0.000 0.243 114 A C 0.407 177.900 177.584 -0.151 0.000 1.082 114 A CA -0.636 51.203 52.037 -0.331 0.000 0.786 114 A CB 0.161 18.610 19.000 -0.918 0.000 1.029 114 A HN 0.674 nan 8.150 nan 0.000 0.495 115 K N 0.870 121.205 120.400 -0.107 0.000 2.118 115 K HA 0.428 4.750 4.320 0.004 0.000 0.267 115 K C -0.602 176.139 176.600 0.235 0.000 0.991 115 K CA -0.305 56.021 56.287 0.065 0.000 0.916 115 K CB 0.740 33.261 32.500 0.034 0.000 1.041 115 K HN 0.423 nan 8.250 nan 0.000 0.455 116 T N 2.608 117.328 114.554 0.276 0.000 2.888 116 T HA 0.101 4.454 4.350 0.004 0.000 0.301 116 T C -0.608 174.252 174.700 0.267 0.000 1.001 116 T CA 0.175 62.474 62.100 0.333 0.000 1.147 116 T CB 0.464 69.458 68.868 0.210 0.000 0.931 116 T HN 0.618 nan 8.240 nan 0.000 0.541 117 T N 6.541 121.294 114.554 0.332 0.000 2.928 117 T HA 0.441 4.794 4.350 0.004 0.000 0.296 117 T C -2.599 172.236 174.700 0.224 0.000 1.000 117 T CA -1.154 61.082 62.100 0.228 0.000 0.989 117 T CB 2.011 70.989 68.868 0.183 0.000 1.005 117 T HN 0.324 nan 8.240 nan 0.000 0.442 118 P HA 0.326 nan 4.420 nan 0.000 0.274 118 P C -2.760 174.537 177.300 -0.005 0.000 1.237 118 P CA -1.713 61.441 63.100 0.090 0.000 0.793 118 P CB -0.232 31.528 31.700 0.101 0.000 0.977 119 P HA 0.108 nan 4.420 nan 0.000 0.275 119 P C -0.405 176.834 177.300 -0.102 0.000 1.228 119 P CA 0.008 63.079 63.100 -0.048 0.000 0.786 119 P CB 0.402 32.007 31.700 -0.158 0.000 0.927 120 S N 0.797 116.417 115.700 -0.134 0.000 2.537 120 S HA 0.336 4.808 4.470 0.004 0.000 0.275 120 S C 0.078 174.348 174.600 -0.550 0.000 1.272 120 S CA -0.543 57.447 58.200 -0.351 0.000 1.050 120 S CB 0.485 63.457 63.200 -0.381 0.000 0.961 120 S HN 0.219 nan 8.310 nan 0.000 0.496 121 V N 4.480 124.046 119.914 -0.580 0.000 2.378 121 V HA 0.424 4.547 4.120 0.004 0.000 0.288 121 V C -1.396 174.444 176.094 -0.424 0.000 1.016 121 V CA -0.664 61.387 62.300 -0.415 0.000 0.840 121 V CB 0.505 32.188 31.823 -0.233 0.000 0.994 121 V HN 0.785 nan 8.190 nan 0.000 0.431 122 Y N 5.948 126.257 120.300 0.016 0.000 2.409 122 Y HA 0.578 5.130 4.550 0.003 0.000 0.343 122 Y C -2.283 173.642 175.900 0.043 0.000 0.973 122 Y CA -3.322 54.796 58.100 0.030 0.000 1.064 122 Y CB 2.008 40.489 38.460 0.035 0.000 1.207 122 Y HN 0.406 nan 8.280 nan 0.000 0.452 123 P HA 0.213 nan 4.420 nan 0.000 0.276 123 P C -0.894 176.498 177.300 0.154 0.000 1.230 123 P CA -0.091 63.110 63.100 0.168 0.000 0.776 123 P CB 1.255 33.047 31.700 0.153 0.000 0.888 124 L N 2.561 123.868 121.223 0.140 0.000 2.313 124 L HA 0.573 4.916 4.340 0.004 0.000 0.273 124 L C 0.503 177.399 176.870 0.043 0.000 1.028 124 L CA -0.670 54.227 54.840 0.094 0.000 0.871 124 L CB 1.054 43.172 42.059 0.098 0.000 1.242 124 L HN 0.350 nan 8.230 nan 0.000 0.434 125 A N 4.640 127.492 122.820 0.053 0.000 2.324 125 A HA 0.912 5.235 4.320 0.004 0.000 0.330 125 A C -1.965 175.648 177.584 0.048 0.000 1.165 125 A CA -1.028 51.036 52.037 0.045 0.000 0.813 125 A CB 0.478 19.570 19.000 0.154 0.000 1.197 125 A HN 0.521 nan 8.150 nan 0.000 0.484 137 M N 2.449 122.060 119.600 0.019 0.000 2.535 137 M HA 0.684 5.167 4.480 0.004 0.000 0.314 137 M C -1.114 175.193 176.300 0.011 0.000 1.153 137 M CA -0.557 54.748 55.300 0.009 0.000 0.924 137 M CB 1.514 34.111 32.600 -0.006 0.000 1.710 137 M HN 0.366 nan 8.290 nan 0.000 0.451 138 V N 2.171 122.083 119.914 -0.003 0.000 2.588 138 V HA 0.605 4.727 4.120 0.004 0.000 0.304 138 V C -0.742 175.281 176.094 -0.119 0.000 1.042 138 V CA -0.129 62.158 62.300 -0.021 0.000 0.877 138 V CB 2.282 34.143 31.823 0.063 0.000 0.996 138 V HN 0.937 nan 8.190 nan 0.000 0.425 139 T N 8.321 122.800 114.554 -0.125 0.000 2.767 139 T HA 0.642 4.995 4.350 0.004 0.000 0.284 139 T C -0.302 174.257 174.700 -0.235 0.000 0.973 139 T CA -0.105 61.897 62.100 -0.163 0.000 0.996 139 T CB 0.757 69.582 68.868 -0.072 0.000 0.927 139 T HN 0.531 nan 8.240 nan 0.000 0.456 140 L N 1.813 122.829 121.223 -0.346 0.000 2.271 140 L HA 1.000 5.342 4.340 0.004 0.000 0.265 140 L C 0.708 177.463 176.870 -0.192 0.000 1.013 140 L CA -1.046 53.579 54.840 -0.358 0.000 0.820 140 L CB 1.844 43.544 42.059 -0.598 0.000 1.352 140 L HN 0.782 nan 8.230 nan 0.000 0.443 141 G N -1.036 107.771 108.800 0.013 0.000 2.550 141 G HA2 0.564 4.527 3.960 0.004 0.000 0.293 141 G HA3 0.564 4.527 3.960 0.004 0.000 0.293 141 G C -1.833 173.328 174.900 0.434 0.000 1.402 141 G CA -0.357 44.924 45.100 0.303 0.000 0.784 141 G HN 0.941 nan 8.290 nan 0.000 0.482 142 c N -1.025 117.813 118.600 0.398 0.000 2.994 142 c HA 0.857 5.430 4.570 0.004 0.000 0.305 142 c C -0.913 173.273 174.090 0.159 0.000 1.251 142 c CA -1.117 55.327 56.329 0.192 0.000 1.478 142 c CB 0.783 43.311 42.510 0.029 0.000 1.922 142 c HN 0.991 nan 8.230 nan 0.000 0.472 143 L N 3.258 124.573 121.223 0.153 0.000 2.272 143 L HA 0.744 5.087 4.340 0.004 0.000 0.289 143 L C -0.474 176.455 176.870 0.099 0.000 1.032 143 L CA -0.269 54.673 54.840 0.169 0.000 0.810 143 L CB 1.453 43.662 42.059 0.249 0.000 1.205 143 L HN 0.729 nan 8.230 nan 0.000 0.422 144 V N 5.772 125.743 119.914 0.096 0.000 2.275 144 V HA 0.429 4.552 4.120 0.004 0.000 0.272 144 V C -0.062 176.137 176.094 0.176 0.000 1.028 144 V CA -0.666 61.664 62.300 0.050 0.000 0.810 144 V CB 0.703 32.530 31.823 0.006 0.000 1.043 144 V HN 0.762 nan 8.190 nan 0.000 0.453 145 K N 3.189 123.660 120.400 0.118 0.000 2.292 145 K HA 0.648 4.971 4.320 0.004 0.000 0.257 145 K C 0.624 177.309 176.600 0.142 0.000 0.940 145 K CA 0.171 56.554 56.287 0.160 0.000 0.811 145 K CB 1.598 34.221 32.500 0.205 0.000 1.120 145 K HN 0.888 nan 8.250 nan 0.000 0.428 146 G N 3.654 112.516 108.800 0.103 0.000 2.291 146 G HA2 -0.260 3.702 3.960 0.004 0.000 0.271 146 G HA3 -0.260 3.702 3.960 0.004 0.000 0.271 146 G C -0.842 174.111 174.900 0.089 0.000 1.099 146 G CA 0.673 45.804 45.100 0.051 0.000 0.919 146 G HN 0.668 nan 8.290 nan 0.000 0.496 147 Y N -1.778 118.547 120.300 0.042 0.000 2.528 147 Y HA 0.895 5.447 4.550 0.004 0.000 0.335 147 Y C -0.443 175.596 175.900 0.232 0.000 1.093 147 Y CA -3.033 55.051 58.100 -0.027 0.000 1.134 147 Y CB 1.568 39.817 38.460 -0.352 0.000 1.253 147 Y HN 0.471 nan 8.280 nan 0.000 0.478 148 F N 3.210 123.293 119.950 0.222 0.000 2.650 148 F HA 0.621 5.150 4.527 0.004 0.000 0.310 148 F C -2.971 173.085 175.800 0.427 0.000 1.112 148 F CA -2.231 55.954 58.000 0.309 0.000 0.986 148 F CB 2.354 41.451 39.000 0.163 0.000 1.285 148 F HN 0.453 nan 8.300 nan 0.000 0.440 149 P HA 0.179 nan 4.420 nan 0.000 0.282 149 P C -0.929 176.281 177.300 -0.151 0.000 1.287 149 P CA -0.226 62.310 63.100 -0.941 0.000 0.792 149 P CB 0.910 32.118 31.700 -0.820 0.000 1.163 150 E N 0.420 120.401 120.200 -0.364 0.000 2.418 150 E HA 0.133 4.486 4.350 0.004 0.000 0.261 150 E C -1.736 174.799 176.600 -0.108 0.000 1.070 150 E CA -0.735 55.539 56.400 -0.210 0.000 0.931 150 E CB -0.385 29.058 29.700 -0.428 0.000 0.954 150 E HN 0.440 nan 8.360 nan 0.000 0.439 151 P HA 0.264 nan 4.420 nan 0.000 0.288 151 P C -0.711 176.581 177.300 -0.014 0.000 1.297 151 P CA -0.576 62.501 63.100 -0.039 0.000 0.864 151 P CB 1.181 32.845 31.700 -0.059 0.000 1.237 152 V N -3.164 116.667 119.914 -0.138 0.000 2.881 152 V HA 0.877 5.000 4.120 0.004 0.000 0.316 152 V C -0.206 175.804 176.094 -0.139 0.000 1.070 152 V CA -0.693 61.475 62.300 -0.221 0.000 0.976 152 V CB 1.149 32.660 31.823 -0.520 0.000 1.038 152 V HN 0.782 nan 8.190 nan 0.000 0.446 153 T N 0.072 114.548 114.554 -0.128 0.000 2.812 153 T HA 0.761 5.114 4.350 0.004 0.000 0.282 153 T C -0.696 173.921 174.700 -0.137 0.000 0.990 153 T CA -0.609 61.427 62.100 -0.108 0.000 0.960 153 T CB 1.240 70.061 68.868 -0.079 0.000 0.948 153 T HN 0.864 nan 8.240 nan 0.000 0.438 154 V N 4.226 124.059 119.914 -0.135 0.000 2.459 154 V HA 0.764 4.887 4.120 0.004 0.000 0.295 154 V C 0.640 176.623 176.094 -0.184 0.000 1.029 154 V CA -0.589 61.592 62.300 -0.199 0.000 0.874 154 V CB 1.428 33.140 31.823 -0.184 0.000 0.985 154 V HN 1.260 nan 8.190 nan 0.000 0.438 155 T N 0.305 114.701 114.554 -0.263 0.000 2.887 155 T HA 0.734 5.087 4.350 0.004 0.000 0.292 155 T C -1.366 173.124 174.700 -0.349 0.000 1.087 155 T CA -0.775 61.219 62.100 -0.177 0.000 1.009 155 T CB 1.826 70.648 68.868 -0.077 0.000 1.203 155 T HN 0.449 nan 8.240 nan 0.000 0.518 156 W N 0.467 121.750 121.300 -0.029 0.000 2.702 156 W HA 0.562 5.224 4.660 0.003 0.000 0.331 156 W C -0.078 176.432 176.519 -0.014 0.000 1.049 156 W CA -0.484 56.846 57.345 -0.024 0.000 1.230 156 W CB 0.949 30.388 29.460 -0.035 0.000 1.408 156 W HN 0.776 nan 8.180 nan 0.000 0.492 157 N N 1.830 120.666 118.700 0.226 0.000 2.705 157 N HA -0.240 4.503 4.740 0.004 0.000 0.255 157 N C 0.221 175.779 175.510 0.080 0.000 1.008 157 N CA 1.627 54.760 53.050 0.138 0.000 0.742 157 N CB -1.591 36.981 38.487 0.141 0.000 0.906 157 N HN 0.569 nan 8.380 nan 0.000 0.541 158 S N -2.845 112.880 115.700 0.042 0.000 3.473 158 S HA -0.184 4.288 4.470 0.004 0.000 0.339 158 S C 1.413 176.025 174.600 0.020 0.000 1.148 158 S CA 1.928 60.136 58.200 0.014 0.000 0.969 158 S CB -1.496 61.712 63.200 0.013 0.000 0.936 158 S HN 1.607 nan 8.310 nan 0.000 0.530 159 G N -0.929 107.896 108.800 0.042 0.000 2.213 159 G HA2 -0.322 3.641 3.960 0.004 0.000 0.226 159 G HA3 -0.322 3.641 3.960 0.004 0.000 0.226 159 G C 0.862 175.793 174.900 0.050 0.000 0.992 159 G CA 0.638 45.764 45.100 0.042 0.000 0.632 159 G HN 0.867 nan 8.290 nan 0.000 0.511 160 S N -0.447 115.286 115.700 0.055 0.000 2.368 160 S HA 0.090 4.562 4.470 0.004 0.000 0.225 160 S C 1.132 175.762 174.600 0.051 0.000 1.030 160 S CA 0.868 59.096 58.200 0.048 0.000 0.999 160 S CB 0.046 63.276 63.200 0.049 0.000 0.844 160 S HN 0.518 nan 8.310 nan 0.000 0.459 161 L N 2.338 123.610 121.223 0.082 0.000 2.259 161 L HA 0.273 4.616 4.340 0.004 0.000 0.288 161 L C 0.807 177.720 176.870 0.072 0.000 1.051 161 L CA -0.200 54.678 54.840 0.063 0.000 0.824 161 L CB 1.064 43.173 42.059 0.083 0.000 1.206 161 L HN 0.306 nan 8.230 nan 0.000 0.429 162 S N 0.533 116.243 115.700 0.017 0.000 2.930 162 S HA 0.174 4.647 4.470 0.004 0.000 0.253 162 S C 0.627 175.202 174.600 -0.042 0.000 1.083 162 S CA -0.250 57.958 58.200 0.012 0.000 0.836 162 S CB 0.325 63.532 63.200 0.011 0.000 0.814 162 S HN 0.490 nan 8.310 nan 0.000 0.467 163 S N 1.093 116.757 115.700 -0.061 0.000 2.592 163 S HA 0.562 5.035 4.470 0.004 0.000 0.271 163 S C 1.177 175.684 174.600 -0.155 0.000 1.326 163 S CA 0.146 58.290 58.200 -0.093 0.000 1.024 163 S CB 0.577 63.737 63.200 -0.067 0.000 0.921 163 S HN 1.485 nan 8.310 nan 0.000 0.527 164 G N 0.277 108.957 108.800 -0.199 0.000 2.155 164 G HA2 -0.224 3.739 3.960 0.004 0.000 0.257 164 G HA3 -0.224 3.739 3.960 0.004 0.000 0.257 164 G C -0.037 174.604 174.900 -0.431 0.000 0.983 164 G CA 0.112 45.045 45.100 -0.279 0.000 0.676 164 G HN 0.674 nan 8.290 nan 0.000 0.528 165 V N 1.971 121.635 119.914 -0.417 0.000 2.472 165 V HA 0.592 4.714 4.120 0.004 0.000 0.290 165 V C -0.091 175.710 176.094 -0.488 0.000 1.037 165 V CA -0.848 61.234 62.300 -0.364 0.000 0.908 165 V CB 1.606 33.363 31.823 -0.110 0.000 0.985 165 V HN 0.351 nan 8.190 nan 0.000 0.454 166 H N 2.194 121.187 119.070 -0.127 0.000 2.860 166 H HA 0.375 4.933 4.556 0.004 0.000 0.312 166 H C -0.424 174.668 175.328 -0.393 0.000 0.995 166 H CA -0.458 55.382 56.048 -0.347 0.000 1.311 166 H CB 1.683 31.145 29.762 -0.500 0.000 1.478 166 H HN 0.517 nan 8.280 nan 0.000 0.508 167 T N 4.979 119.423 114.554 -0.184 0.000 2.743 167 T HA 0.290 4.643 4.350 0.004 0.000 0.292 167 T C 0.391 174.989 174.700 -0.169 0.000 0.972 167 T CA -0.450 61.610 62.100 -0.066 0.000 0.967 167 T CB 0.006 68.894 68.868 0.033 0.000 0.926 167 T HN 0.164 nan 8.240 nan 0.000 0.459 168 F N 3.753 123.771 119.950 0.114 0.000 2.389 168 F HA 0.384 4.914 4.527 0.004 0.000 0.337 168 F C -1.633 174.217 175.800 0.083 0.000 1.112 168 F CA -2.451 55.602 58.000 0.088 0.000 1.192 168 F CB -0.010 39.039 39.000 0.081 0.000 1.185 168 F HN 0.336 nan 8.300 nan 0.000 0.552 169 P HA 0.127 nan 4.420 nan 0.000 0.266 169 P C -0.831 176.587 177.300 0.197 0.000 1.195 169 P CA -0.226 62.975 63.100 0.169 0.000 0.768 169 P CB 0.421 32.203 31.700 0.135 0.000 0.838 170 A N 2.759 125.689 122.820 0.184 0.000 2.366 170 A HA 0.385 4.708 4.320 0.004 0.000 0.249 170 A C -0.168 177.557 177.584 0.235 0.000 1.084 170 A CA -0.246 51.929 52.037 0.230 0.000 0.794 170 A CB 0.285 19.435 19.000 0.249 0.000 1.034 170 A HN 0.450 nan 8.150 nan 0.000 0.491 171 V N 2.692 122.731 119.914 0.208 0.000 2.628 171 V HA 0.599 4.722 4.120 0.004 0.000 0.306 171 V C -0.860 175.270 176.094 0.059 0.000 1.045 171 V CA -0.807 61.576 62.300 0.137 0.000 0.905 171 V CB 1.530 33.393 31.823 0.066 0.000 0.997 171 V HN 0.932 nan 8.190 nan 0.000 0.436 172 L N 5.989 127.168 121.223 -0.073 0.000 2.275 172 L HA 0.622 4.965 4.340 0.004 0.000 0.288 172 L C -0.443 176.297 176.870 -0.216 0.000 1.046 172 L CA 0.569 55.175 54.840 -0.390 0.000 0.805 172 L CB 1.232 43.010 42.059 -0.468 0.000 1.193 172 L HN 0.850 nan 8.230 nan 0.000 0.426 173 Q N 3.205 122.870 119.800 -0.226 0.000 2.263 173 Q HA 0.335 4.678 4.340 0.004 0.000 0.262 173 Q C -0.541 175.369 176.000 -0.150 0.000 0.984 173 Q CA -0.345 55.375 55.803 -0.139 0.000 0.813 173 Q CB 1.632 30.316 28.738 -0.089 0.000 1.299 173 Q HN 0.820 nan 8.270 nan 0.000 0.428 174 S N 3.707 119.328 115.700 -0.131 0.000 3.706 174 S HA -0.154 4.319 4.470 0.004 0.000 0.363 174 S C -0.278 174.220 174.600 -0.171 0.000 0.999 174 S CA 1.137 59.262 58.200 -0.125 0.000 1.143 174 S CB -1.022 62.123 63.200 -0.091 0.000 0.902 174 S HN 0.993 nan 8.310 nan 0.000 0.476 175 D N -1.116 119.148 120.400 -0.227 0.000 2.983 175 D HA -0.198 4.444 4.640 0.004 0.000 0.225 175 D C -0.181 175.947 176.300 -0.286 0.000 1.174 175 D CA 1.530 55.329 54.000 -0.335 0.000 0.831 175 D CB -0.992 39.556 40.800 -0.421 0.000 1.104 175 D HN 0.646 nan 8.370 nan 0.000 0.421 176 L N -0.241 120.843 121.223 -0.232 0.000 2.401 176 L HA 0.455 4.798 4.340 0.004 0.000 0.266 176 L C -0.200 176.469 176.870 -0.336 0.000 0.991 176 L CA -1.006 53.737 54.840 -0.161 0.000 0.818 176 L CB 1.593 43.599 42.059 -0.089 0.000 1.321 176 L HN -0.214 nan 8.230 nan 0.000 0.413 177 Y N 0.279 120.376 120.300 -0.339 0.000 2.352 177 Y HA 0.577 5.130 4.550 0.004 0.000 0.326 177 Y C 0.300 175.903 175.900 -0.494 0.000 1.166 177 Y CA -0.349 57.440 58.100 -0.519 0.000 1.182 177 Y CB 2.194 40.093 38.460 -0.934 0.000 1.216 177 Y HN 0.382 nan 8.280 nan 0.000 0.474 178 T N 4.482 119.032 114.554 -0.007 0.000 2.916 178 T HA 0.659 5.011 4.350 0.004 0.000 0.298 178 T C -1.425 173.400 174.700 0.208 0.000 1.031 178 T CA -0.707 61.468 62.100 0.126 0.000 0.993 178 T CB 1.095 70.015 68.868 0.086 0.000 1.045 178 T HN 0.481 nan 8.240 nan 0.000 0.454 179 L N -0.265 121.122 121.223 0.272 0.000 2.403 179 L HA 1.030 5.373 4.340 0.004 0.000 0.253 179 L C -0.618 176.379 176.870 0.213 0.000 1.045 179 L CA -0.741 54.244 54.840 0.241 0.000 0.845 179 L CB 1.704 43.924 42.059 0.269 0.000 1.447 179 L HN 0.495 nan 8.230 nan 0.000 0.411 180 S N -0.376 115.475 115.700 0.250 0.000 2.634 180 S HA 0.838 5.311 4.470 0.004 0.000 0.296 180 S C -1.060 173.803 174.600 0.439 0.000 1.104 180 S CA -0.613 57.749 58.200 0.271 0.000 0.920 180 S CB 1.783 65.093 63.200 0.184 0.000 1.111 180 S HN 0.862 nan 8.310 nan 0.000 0.493 181 S N 1.306 117.247 115.700 0.401 0.000 2.538 181 S HA 0.700 5.173 4.470 0.004 0.000 0.288 181 S C -0.733 174.186 174.600 0.530 0.000 1.108 181 S CA -0.613 57.868 58.200 0.469 0.000 0.971 181 S CB 0.909 64.356 63.200 0.411 0.000 1.041 181 S HN 0.786 nan 8.310 nan 0.000 0.483 182 S N 2.786 118.742 115.700 0.426 0.000 2.537 182 S HA 0.828 5.301 4.470 0.004 0.000 0.301 182 S C -0.716 173.808 174.600 -0.128 0.000 1.092 182 S CA -0.711 57.606 58.200 0.195 0.000 1.048 182 S CB 1.588 64.940 63.200 0.254 0.000 1.053 182 S HN 0.826 nan 8.310 nan 0.000 0.501 183 V N 1.849 121.466 119.914 -0.495 0.000 2.656 183 V HA 0.679 4.802 4.120 0.004 0.000 0.307 183 V C -0.856 174.965 176.094 -0.454 0.000 1.051 183 V CA -0.186 61.705 62.300 -0.683 0.000 0.893 183 V CB 2.200 33.214 31.823 -1.349 0.000 0.999 183 V HN 1.126 nan 8.190 nan 0.000 0.426 184 T N 6.405 120.764 114.554 -0.325 0.000 2.771 184 T HA 0.670 5.023 4.350 0.004 0.000 0.281 184 T C -0.438 174.145 174.700 -0.195 0.000 0.982 184 T CA -0.226 61.745 62.100 -0.215 0.000 0.978 184 T CB 1.217 70.010 68.868 -0.125 0.000 0.930 184 T HN 1.068 nan 8.240 nan 0.000 0.447 185 V N 1.611 121.431 119.914 -0.158 0.000 3.102 185 V HA 0.818 4.940 4.120 0.004 0.000 0.312 185 V C -3.093 172.982 176.094 -0.031 0.000 1.135 185 V CA -3.445 58.797 62.300 -0.096 0.000 1.022 185 V CB 1.726 33.492 31.823 -0.094 0.000 1.056 185 V HN 0.449 nan 8.190 nan 0.000 0.436 186 P HA 0.250 nan 4.420 nan 0.000 0.268 186 P C 0.763 178.101 177.300 0.064 0.000 1.204 186 P CA 0.319 63.432 63.100 0.022 0.000 0.768 186 P CB 0.865 32.576 31.700 0.019 0.000 0.842 187 S N 1.742 117.484 115.700 0.070 0.000 2.400 187 S HA -0.173 4.300 4.470 0.004 0.000 0.232 187 S C 1.862 176.515 174.600 0.088 0.000 1.025 187 S CA 1.833 60.098 58.200 0.109 0.000 0.993 187 S CB -0.879 62.371 63.200 0.083 0.000 0.808 187 S HN 0.697 nan 8.310 nan 0.000 0.478 188 S N 1.718 117.450 115.700 0.054 0.000 2.469 188 S HA -0.130 4.343 4.470 0.004 0.000 0.238 188 S C 1.777 176.402 174.600 0.042 0.000 0.998 188 S CA 1.446 59.667 58.200 0.034 0.000 0.957 188 S CB -0.921 62.292 63.200 0.022 0.000 0.764 188 S HN 0.727 nan 8.310 nan 0.000 0.514 189 T N -4.443 110.155 114.554 0.074 0.000 3.037 189 T HA 0.226 4.579 4.350 0.004 0.000 0.252 189 T C -0.109 174.691 174.700 0.167 0.000 1.073 189 T CA -0.349 61.807 62.100 0.092 0.000 1.091 189 T CB -0.301 68.615 68.868 0.080 0.000 0.935 189 T HN 0.592 nan 8.240 nan 0.000 0.488 190 W N 2.431 123.722 121.300 -0.014 0.000 3.022 190 W HA 0.531 5.194 4.660 0.004 0.000 0.335 190 W C -2.612 173.905 176.519 -0.003 0.000 1.133 190 W CA -2.365 54.975 57.345 -0.008 0.000 1.219 190 W CB 1.979 31.428 29.460 -0.019 0.000 1.409 190 W HN -0.239 nan 8.180 nan 0.000 0.507 191 P HA 0.020 nan 4.420 nan 0.000 0.249 191 P C 0.464 177.420 177.300 -0.573 0.000 1.593 191 P CA 0.645 62.829 63.100 -1.527 0.000 0.896 191 P CB -0.034 30.789 31.700 -1.461 0.000 1.581 192 S N -2.106 113.429 115.700 -0.275 0.000 2.524 192 S HA 0.177 4.650 4.470 0.004 0.000 0.222 192 S C 0.504 175.072 174.600 -0.054 0.000 1.040 192 S CA -0.245 57.870 58.200 -0.141 0.000 0.915 192 S CB 0.077 63.221 63.200 -0.093 0.000 0.831 192 S HN 0.085 nan 8.310 nan 0.000 0.492 193 E N 2.059 122.260 120.200 0.001 0.000 2.235 193 E HA 0.508 4.861 4.350 0.004 0.000 0.265 193 E C -0.497 176.182 176.600 0.131 0.000 0.940 193 E CA -0.663 55.767 56.400 0.049 0.000 0.819 193 E CB 1.721 31.458 29.700 0.062 0.000 1.206 193 E HN 0.395 nan 8.360 nan 0.000 0.409 194 T N -1.671 112.966 114.554 0.139 0.000 2.882 194 T HA 0.491 4.844 4.350 0.004 0.000 0.287 194 T C -0.093 174.778 174.700 0.286 0.000 1.014 194 T CA -0.753 61.476 62.100 0.214 0.000 1.049 194 T CB 0.716 69.673 68.868 0.149 0.000 1.001 194 T HN 0.129 nan 8.240 nan 0.000 0.525 195 V N 1.977 122.110 119.914 0.364 0.000 2.531 195 V HA 0.574 4.697 4.120 0.004 0.000 0.301 195 V C -0.123 176.162 176.094 0.318 0.000 1.034 195 V CA -0.682 61.779 62.300 0.270 0.000 0.865 195 V CB 2.099 33.970 31.823 0.081 0.000 0.995 195 V HN 1.192 nan 8.190 nan 0.000 0.424 196 T N 3.440 118.197 114.554 0.339 0.000 2.848 196 T HA 0.376 4.729 4.350 0.004 0.000 0.285 196 T C -0.362 174.422 174.700 0.139 0.000 0.995 196 T CA -0.399 61.841 62.100 0.233 0.000 0.970 196 T CB 1.286 70.226 68.868 0.120 0.000 0.976 196 T HN 0.967 nan 8.240 nan 0.000 0.441 197 c N 3.667 122.129 118.600 -0.229 0.000 2.350 197 c HA 0.769 5.342 4.570 0.004 0.000 0.348 197 c C -0.229 173.599 174.090 -0.435 0.000 1.260 197 c CA -0.940 54.878 56.329 -0.852 0.000 1.966 197 c CB -1.092 40.528 42.510 -1.485 0.000 2.380 197 c HN 0.918 nan 8.230 nan 0.000 0.535 198 N N 2.198 120.649 118.700 -0.415 0.000 2.342 198 N HA 0.662 5.405 4.740 0.004 0.000 0.293 198 N C -1.426 173.929 175.510 -0.259 0.000 1.026 198 N CA -0.645 52.257 53.050 -0.247 0.000 0.857 198 N CB 2.053 40.444 38.487 -0.159 0.000 1.256 198 N HN 0.607 nan 8.380 nan 0.000 0.484 199 V N 0.983 120.774 119.914 -0.205 0.000 2.447 199 V HA 0.717 4.839 4.120 0.004 0.000 0.292 199 V C -0.440 175.567 176.094 -0.144 0.000 1.021 199 V CA -0.847 61.334 62.300 -0.199 0.000 0.850 199 V CB 1.158 32.849 31.823 -0.221 0.000 1.005 199 V HN 0.851 nan 8.190 nan 0.000 0.426 200 A N 3.202 125.946 122.820 -0.126 0.000 2.301 200 A HA 0.676 4.999 4.320 0.004 0.000 0.312 200 A C -0.369 177.183 177.584 -0.054 0.000 1.182 200 A CA -0.414 51.574 52.037 -0.082 0.000 0.826 200 A CB 0.448 19.402 19.000 -0.076 0.000 1.134 200 A HN 0.973 nan 8.150 nan 0.000 0.501 201 H N 4.376 123.355 119.070 -0.152 0.000 2.736 201 H HA 0.279 4.838 4.556 0.004 0.000 0.271 201 H C -2.237 173.034 175.328 -0.095 0.000 1.184 201 H CA -1.922 54.032 56.048 -0.156 0.000 1.378 201 H CB 1.565 31.231 29.762 -0.160 0.000 1.428 201 H HN 0.390 nan 8.280 nan 0.000 0.500 202 P HA -0.166 nan 4.420 nan 0.000 0.216 202 P C 1.394 178.504 177.300 -0.316 0.000 1.153 202 P CA 1.822 64.782 63.100 -0.234 0.000 0.858 202 P CB 0.204 31.804 31.700 -0.167 0.000 0.789 203 A N -0.133 122.367 122.820 -0.533 0.000 1.978 203 A HA -0.170 4.153 4.320 0.004 0.000 0.220 203 A C 2.135 179.561 177.584 -0.264 0.000 1.170 203 A CA 2.249 54.054 52.037 -0.386 0.000 0.636 203 A CB -1.353 17.426 19.000 -0.369 0.000 0.810 203 A HN 0.371 nan 8.150 nan 0.000 0.448 204 S N -2.250 113.267 115.700 -0.305 0.000 2.540 204 S HA 0.259 4.731 4.470 0.004 0.000 0.218 204 S C 0.602 175.179 174.600 -0.037 0.000 0.977 204 S CA 0.694 58.868 58.200 -0.043 0.000 0.918 204 S CB -0.215 63.085 63.200 0.166 0.000 0.806 204 S HN 0.778 nan 8.310 nan 0.000 0.496 205 S N 1.449 117.096 115.700 -0.087 0.000 3.641 205 S HA -0.135 4.338 4.470 0.004 0.000 0.346 205 S C 0.309 174.891 174.600 -0.029 0.000 1.074 205 S CA 0.965 59.132 58.200 -0.057 0.000 1.026 205 S CB -2.597 60.578 63.200 -0.041 0.000 0.908 205 S HN 1.115 nan 8.310 nan 0.000 0.479 206 T N -1.082 113.463 114.554 -0.014 0.000 2.885 206 T HA 0.743 5.095 4.350 0.004 0.000 0.285 206 T C -0.823 173.866 174.700 -0.017 0.000 1.019 206 T CA -0.917 61.182 62.100 -0.000 0.000 1.010 206 T CB 2.485 71.370 68.868 0.029 0.000 1.022 206 T HN 0.222 nan 8.240 nan 0.000 0.466 207 K N 1.872 122.254 120.400 -0.030 0.000 2.482 207 K HA 0.677 5.000 4.320 0.004 0.000 0.251 207 K C -2.149 174.419 176.600 -0.054 0.000 0.936 207 K CA -0.822 55.435 56.287 -0.048 0.000 0.791 207 K CB 2.519 34.990 32.500 -0.048 0.000 1.213 207 K HN 0.636 nan 8.250 nan 0.000 0.428 208 V N 2.756 122.625 119.914 -0.076 0.000 2.925 208 V HA 0.520 4.642 4.120 0.004 0.000 0.311 208 V C -1.712 174.326 176.094 -0.094 0.000 1.104 208 V CA -0.634 61.621 62.300 -0.075 0.000 0.954 208 V CB 2.204 33.978 31.823 -0.082 0.000 1.022 208 V HN 0.890 nan 8.190 nan 0.000 0.427 209 D N 4.354 124.711 120.400 -0.071 0.000 2.350 209 D HA 0.562 5.205 4.640 0.004 0.000 0.245 209 D C -0.925 175.343 176.300 -0.052 0.000 1.036 209 D CA -0.476 53.480 54.000 -0.073 0.000 0.848 209 D CB 2.042 42.817 40.800 -0.042 0.000 1.307 209 D HN 0.325 nan 8.370 nan 0.000 0.469 210 K N 1.557 121.923 120.400 -0.056 0.000 2.545 210 K HA 0.224 4.547 4.320 0.004 0.000 0.252 210 K C -0.498 176.131 176.600 0.048 0.000 0.948 210 K CA -0.608 55.676 56.287 -0.005 0.000 0.827 210 K CB 2.674 35.164 32.500 -0.017 0.000 1.128 210 K HN 0.287 nan 8.250 nan 0.000 0.429 211 K N 3.798 124.250 120.400 0.087 0.000 2.322 211 K HA 0.193 4.516 4.320 0.004 0.000 0.283 211 K C 0.091 176.805 176.600 0.190 0.000 1.042 211 K CA -0.522 55.853 56.287 0.147 0.000 0.958 211 K CB 0.519 33.099 32.500 0.134 0.000 0.984 211 K HN 0.365 nan 8.250 nan 0.000 0.473 212 I N 6.545 127.269 120.570 0.256 0.000 2.363 212 I HA 0.035 4.208 4.170 0.004 0.000 0.292 212 I C 0.184 176.559 176.117 0.430 0.000 1.075 212 I CA -0.224 61.238 61.300 0.270 0.000 1.333 212 I CB -0.014 38.066 38.000 0.134 0.000 1.415 212 I HN 0.328 nan 8.210 nan 0.000 0.502 213 V N 6.419 126.536 119.914 0.338 0.000 2.555 213 V HA 0.709 4.832 4.120 0.004 0.000 0.302 213 V C -2.168 174.113 176.094 0.312 0.000 1.038 213 V CA -1.779 60.710 62.300 0.316 0.000 0.887 213 V CB 1.205 33.128 31.823 0.166 0.000 0.991 213 V HN 0.534 nan 8.190 nan 0.000 0.434 214 P HA 0.000 nan 4.420 nan 0.000 0.216 214 P CA 0.000 63.221 63.100 0.202 0.000 0.800 214 P CB 0.000 31.718 31.700 0.030 0.000 0.726