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 2dtd_1_B DATA FIRST_RESID 1 DATA SEQUENCE GFSDLRDKVV IVTGASMGIG RAIAERFVDE GSKVIDLSIH DPGEAKYDHI DATA SEQUENCE ECDVTNPDQV KASIDHIFKE YGSISVLVNN AGIESYGKIE SMSMGEWRRI DATA SEQUENCE IDVNLFGYYY ASKFAIPYMI RSRDPSIVNI SSVQASIITK NASAYVTSKH DATA SEQUENCE AVIGLTKSIA LDYAPLLRCN AVcPATIDTP LVRKAAELEV GSDPMRIEKK DATA SEQUENCE ISEWGHEHPM QRIGKPQEVA SAVAFLASRE ASFITGTcLY VDGGLSIRAP DATA SEQUENCE ISTPE 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.972 3.960 0.019 0.000 0.244 1 G C 0.000 174.544 174.900 -0.593 0.000 0.946 1 G CA 0.000 44.828 45.100 -0.454 0.000 0.502 2 F N 1.859 121.806 119.950 -0.004 0.000 2.325 2 F HA 0.374 4.911 4.527 0.018 0.000 0.369 2 F C 1.713 177.519 175.800 0.010 0.000 1.095 2 F CA -0.157 57.849 58.000 0.010 0.000 1.082 2 F CB 1.891 40.895 39.000 0.008 0.000 1.289 2 F HN 0.494 nan 8.300 nan 0.000 0.462 3 S N 0.011 115.781 115.700 0.116 0.000 2.440 3 S HA -0.258 4.224 4.470 0.019 0.000 0.240 3 S C 1.634 176.293 174.600 0.098 0.000 1.014 3 S CA 1.587 59.837 58.200 0.083 0.000 0.980 3 S CB -0.404 62.826 63.200 0.049 0.000 0.775 3 S HN 0.741 nan 8.310 nan 0.000 0.499 4 D N 1.645 122.119 120.400 0.124 0.000 2.312 4 D HA -0.071 4.581 4.640 0.019 0.000 0.211 4 D C 1.754 178.110 176.300 0.094 0.000 0.964 4 D CA 0.477 54.533 54.000 0.092 0.000 0.877 4 D CB -0.393 40.454 40.800 0.079 0.000 0.924 4 D HN 0.503 nan 8.370 nan 0.000 0.515 5 L N -0.176 121.125 121.223 0.130 0.000 2.492 5 L HA 0.072 4.424 4.340 0.019 0.000 0.223 5 L C 1.639 178.584 176.870 0.124 0.000 1.132 5 L CA -0.228 54.699 54.840 0.145 0.000 0.850 5 L CB -0.303 41.876 42.059 0.201 0.000 0.966 5 L HN -0.120 nan 8.230 nan 0.000 0.454 6 R N 1.054 121.612 120.500 0.098 0.000 2.522 6 R HA -0.094 4.257 4.340 0.019 0.000 0.284 6 R C 0.175 176.512 176.300 0.061 0.000 1.032 6 R CA 0.466 56.612 56.100 0.077 0.000 1.049 6 R CB 0.195 30.532 30.300 0.061 0.000 0.956 6 R HN 0.151 nan 8.270 nan 0.000 0.422 7 D N 0.950 121.383 120.400 0.056 0.000 2.978 7 D HA -0.190 4.461 4.640 0.019 0.000 0.205 7 D C -0.744 175.574 176.300 0.029 0.000 1.093 7 D CA 1.410 55.436 54.000 0.043 0.000 1.006 7 D CB -0.470 40.352 40.800 0.038 0.000 1.116 7 D HN 0.617 nan 8.370 nan 0.000 0.419 8 K N 0.447 120.865 120.400 0.030 0.000 2.295 8 K HA 0.367 4.698 4.320 0.019 0.000 0.270 8 K C 0.184 176.751 176.600 -0.055 0.000 1.011 8 K CA -0.361 55.926 56.287 0.001 0.000 0.953 8 K CB 1.424 33.936 32.500 0.019 0.000 0.956 8 K HN -0.174 nan 8.250 nan 0.000 0.477 9 V N 4.011 123.867 119.914 -0.096 0.000 2.408 9 V HA 0.098 4.229 4.120 0.019 0.000 0.267 9 V C -0.199 175.755 176.094 -0.234 0.000 1.047 9 V CA -0.470 61.709 62.300 -0.201 0.000 0.937 9 V CB 0.970 32.681 31.823 -0.186 0.000 0.999 9 V HN 0.394 nan 8.190 nan 0.000 0.472 10 V N 7.187 126.914 119.914 -0.311 0.000 2.409 10 V HA 0.497 4.628 4.120 0.019 0.000 0.291 10 V C -0.093 175.774 176.094 -0.378 0.000 1.020 10 V CA -0.454 61.593 62.300 -0.423 0.000 0.848 10 V CB 1.827 33.230 31.823 -0.700 0.000 0.990 10 V HN 0.652 nan 8.190 nan 0.000 0.430 11 I N 5.103 125.480 120.570 -0.323 0.000 2.336 11 I HA 0.537 4.719 4.170 0.019 0.000 0.292 11 I C -0.683 175.283 176.117 -0.251 0.000 0.991 11 I CA -0.694 60.465 61.300 -0.234 0.000 1.227 11 I CB 1.921 39.828 38.000 -0.153 0.000 1.366 11 I HN 0.293 nan 8.210 nan 0.000 0.466 12 V N 4.194 123.984 119.914 -0.206 0.000 2.531 12 V HA 0.383 4.514 4.120 0.019 0.000 0.301 12 V C 0.165 176.194 176.094 -0.108 0.000 1.034 12 V CA -0.676 61.513 62.300 -0.185 0.000 0.865 12 V CB 1.838 33.536 31.823 -0.209 0.000 0.995 12 V HN 0.836 nan 8.190 nan 0.000 0.424 13 T N 0.367 114.862 114.554 -0.098 0.000 2.875 13 T HA 0.604 4.965 4.350 0.019 0.000 0.284 13 T C 0.855 175.544 174.700 -0.018 0.000 0.995 13 T CA 0.267 62.343 62.100 -0.040 0.000 1.060 13 T CB 1.398 70.241 68.868 -0.042 0.000 0.967 13 T HN 2.097 nan 8.240 nan 0.000 0.476 14 G N 1.308 110.119 108.800 0.017 0.000 2.314 14 G HA2 0.046 4.017 3.960 0.019 0.000 0.292 14 G HA3 0.046 4.017 3.960 0.019 0.000 0.292 14 G C 0.458 175.367 174.900 0.014 0.000 1.059 14 G CA -0.103 45.008 45.100 0.018 0.000 0.982 14 G HN 1.617 nan 8.290 nan 0.000 0.505 15 A N -0.076 122.753 122.820 0.015 0.000 2.630 15 A HA 0.670 5.002 4.320 0.019 0.000 0.290 15 A C 1.856 179.484 177.584 0.073 0.000 1.267 15 A CA 1.208 53.241 52.037 -0.007 0.000 0.950 15 A CB -0.069 18.855 19.000 -0.127 0.000 1.144 15 A HN 1.606 nan 8.150 nan 0.000 0.527 16 S N -1.123 114.625 115.700 0.079 0.000 2.558 16 S HA 0.433 4.915 4.470 0.019 0.000 0.217 16 S C 0.409 175.068 174.600 0.098 0.000 0.975 16 S CA 0.175 58.428 58.200 0.089 0.000 0.912 16 S CB -0.220 63.002 63.200 0.037 0.000 0.776 16 S HN 0.613 nan 8.310 nan 0.000 0.526 17 M N -0.854 118.798 119.600 0.087 0.000 2.833 17 M HA 0.499 4.991 4.480 0.019 0.000 0.270 17 M C 0.440 176.779 176.300 0.065 0.000 1.209 17 M CA 0.388 55.736 55.300 0.080 0.000 0.826 17 M CB 0.843 33.496 32.600 0.087 0.000 1.657 17 M HN 0.380 nan 8.290 nan 0.000 0.492 18 G N 2.147 110.984 108.800 0.061 0.000 2.634 18 G HA2 -0.327 3.645 3.960 0.019 0.000 0.309 18 G HA3 -0.327 3.645 3.960 0.019 0.000 0.309 18 G C 0.583 175.510 174.900 0.045 0.000 1.265 18 G CA 0.832 45.964 45.100 0.052 0.000 0.998 18 G HN 0.827 nan 8.290 nan 0.000 0.551 19 I N 1.677 122.272 120.570 0.041 0.000 2.179 19 I HA -0.092 4.090 4.170 0.019 0.000 0.242 19 I C 3.137 179.270 176.117 0.025 0.000 1.088 19 I CA 1.911 63.231 61.300 0.034 0.000 1.357 19 I CB -0.772 37.251 38.000 0.037 0.000 1.051 19 I HN 0.626 nan 8.210 nan 0.000 0.409 20 G N 0.412 109.224 108.800 0.021 0.000 2.442 20 G HA2 -0.296 3.676 3.960 0.019 0.000 0.219 20 G HA3 -0.296 3.676 3.960 0.019 0.000 0.219 20 G C 1.770 176.651 174.900 -0.032 0.000 1.141 20 G CA 0.819 45.916 45.100 -0.005 0.000 0.763 20 G HN 0.301 nan 8.290 nan 0.000 0.554 21 R N 0.380 120.883 120.500 0.004 0.000 2.090 21 R HA 0.195 4.547 4.340 0.019 0.000 0.228 21 R C 2.809 179.118 176.300 0.015 0.000 1.110 21 R CA 1.304 57.414 56.100 0.016 0.000 0.973 21 R CB -0.347 30.014 30.300 0.100 0.000 0.869 21 R HN 0.240 nan 8.270 nan 0.000 0.440 22 A N 0.818 123.656 122.820 0.029 0.000 1.972 22 A HA -0.096 4.235 4.320 0.019 0.000 0.219 22 A C 2.082 179.680 177.584 0.024 0.000 1.169 22 A CA 1.188 53.244 52.037 0.033 0.000 0.635 22 A CB -0.428 18.590 19.000 0.031 0.000 0.810 22 A HN 0.365 nan 8.150 nan 0.000 0.446 23 I N -0.476 120.109 120.570 0.025 0.000 2.202 23 I HA -0.237 3.945 4.170 0.019 0.000 0.242 23 I C 2.977 179.172 176.117 0.131 0.000 1.091 23 I CA 0.974 62.322 61.300 0.081 0.000 1.368 23 I CB -0.333 37.723 38.000 0.093 0.000 1.058 23 I HN 0.353 nan 8.210 nan 0.000 0.410 24 A N 0.503 123.287 122.820 -0.061 0.000 1.902 24 A HA -0.229 4.102 4.320 0.019 0.000 0.217 24 A C 2.184 179.718 177.584 -0.083 0.000 1.181 24 A CA 1.699 53.584 52.037 -0.252 0.000 0.623 24 A CB -0.600 17.825 19.000 -0.958 0.000 0.818 24 A HN 0.433 nan 8.150 nan 0.000 0.443 25 E N -1.080 119.115 120.200 -0.009 0.000 2.153 25 E HA -0.204 4.158 4.350 0.019 0.000 0.194 25 E C 2.246 178.893 176.600 0.079 0.000 0.988 25 E CA 1.133 57.598 56.400 0.109 0.000 0.811 25 E CB -0.075 29.700 29.700 0.125 0.000 0.746 25 E HN 0.478 nan 8.360 nan 0.000 0.466 26 R N 0.575 121.097 120.500 0.037 0.000 2.073 26 R HA -0.089 4.262 4.340 0.019 0.000 0.229 26 R C 1.718 177.980 176.300 -0.063 0.000 1.120 26 R CA 1.377 57.453 56.100 -0.040 0.000 0.967 26 R CB -0.691 29.534 30.300 -0.125 0.000 0.862 26 R HN 0.106 nan 8.270 nan 0.000 0.436 27 F N -0.323 119.629 119.950 0.004 0.000 2.186 27 F HA -0.120 4.417 4.527 0.017 0.000 0.299 27 F C 2.262 178.074 175.800 0.020 0.000 1.090 27 F CA 1.199 59.201 58.000 0.004 0.000 1.307 27 F CB -0.275 38.700 39.000 -0.042 0.000 1.019 27 F HN -0.154 nan 8.300 nan 0.000 0.489 28 V N -0.105 119.927 119.914 0.196 0.000 2.343 28 V HA -0.293 3.839 4.120 0.019 0.000 0.247 28 V C 1.810 177.969 176.094 0.109 0.000 1.051 28 V CA 2.025 64.418 62.300 0.155 0.000 1.036 28 V CB -0.532 31.401 31.823 0.183 0.000 0.654 28 V HN 0.238 nan 8.190 nan 0.000 0.451 29 D N -0.216 120.233 120.400 0.081 0.000 2.218 29 D HA -0.117 4.535 4.640 0.019 0.000 0.204 29 D C 2.030 178.354 176.300 0.040 0.000 0.976 29 D CA 0.783 54.812 54.000 0.048 0.000 0.853 29 D CB -0.149 40.666 40.800 0.025 0.000 0.939 29 D HN 0.442 nan 8.370 nan 0.000 0.481 30 E N -0.292 119.938 120.200 0.050 0.000 2.502 30 E HA 0.111 4.473 4.350 0.019 0.000 0.194 30 E C 1.319 177.969 176.600 0.084 0.000 1.062 30 E CA 0.386 56.822 56.400 0.060 0.000 0.867 30 E CB 0.306 30.044 29.700 0.063 0.000 0.888 30 E HN 0.302 nan 8.360 nan 0.000 0.510 31 G N 1.477 110.329 108.800 0.085 0.000 2.136 31 G HA2 -0.270 3.702 3.960 0.019 0.000 0.242 31 G HA3 -0.270 3.702 3.960 0.019 0.000 0.242 31 G C 0.426 175.381 174.900 0.092 0.000 0.989 31 G CA 0.554 45.702 45.100 0.080 0.000 0.682 31 G HN 0.262 nan 8.290 nan 0.000 0.522 32 S N -0.358 115.417 115.700 0.125 0.000 2.645 32 S HA 0.513 4.994 4.470 0.019 0.000 0.266 32 S C 0.497 175.130 174.600 0.056 0.000 1.258 32 S CA -0.276 57.988 58.200 0.106 0.000 0.990 32 S CB 1.040 64.350 63.200 0.182 0.000 0.967 32 S HN 0.385 nan 8.310 nan 0.000 0.556 33 K N 1.726 122.115 120.400 -0.019 0.000 2.266 33 K HA 0.389 4.721 4.320 0.019 0.000 0.274 33 K C -1.284 175.198 176.600 -0.197 0.000 1.090 33 K CA -0.302 55.936 56.287 -0.082 0.000 0.925 33 K CB 0.719 33.147 32.500 -0.121 0.000 1.225 33 K HN 0.222 nan 8.250 nan 0.000 0.458 34 V N 4.899 124.759 119.914 -0.089 0.000 2.439 34 V HA 0.359 4.490 4.120 0.019 0.000 0.282 34 V C -0.164 175.895 176.094 -0.059 0.000 1.039 34 V CA -0.832 61.404 62.300 -0.107 0.000 0.913 34 V CB 0.961 32.770 31.823 -0.024 0.000 0.983 34 V HN 0.512 nan 8.190 nan 0.000 0.460 35 I N 3.730 124.227 120.570 -0.122 0.000 2.439 35 I HA 0.349 4.531 4.170 0.019 0.000 0.285 35 I C -0.433 175.690 176.117 0.010 0.000 1.021 35 I CA -0.303 60.988 61.300 -0.015 0.000 1.091 35 I CB 1.740 39.697 38.000 -0.072 0.000 1.242 35 I HN 0.578 nan 8.210 nan 0.000 0.439 36 D N 7.230 127.719 120.400 0.148 0.000 2.295 36 D HA 0.320 4.972 4.640 0.019 0.000 0.248 36 D C -0.898 175.524 176.300 0.203 0.000 1.154 36 D CA 0.031 54.124 54.000 0.155 0.000 0.857 36 D CB 0.823 41.820 40.800 0.328 0.000 1.117 36 D HN 0.402 nan 8.370 nan 0.000 0.468 37 L N 4.042 125.333 121.223 0.113 0.000 2.277 37 L HA 0.422 4.774 4.340 0.019 0.000 0.284 37 L C -0.200 176.746 176.870 0.126 0.000 1.028 37 L CA -0.482 54.421 54.840 0.105 0.000 0.835 37 L CB 0.710 42.799 42.059 0.050 0.000 1.215 37 L HN 0.541 nan 8.230 nan 0.000 0.425 38 S N 1.614 117.433 115.700 0.199 0.000 2.588 38 S HA 0.419 4.901 4.470 0.019 0.000 0.269 38 S C 0.494 175.219 174.600 0.209 0.000 1.157 38 S CA -0.947 57.350 58.200 0.161 0.000 0.824 38 S CB 1.359 64.636 63.200 0.129 0.000 1.126 38 S HN 0.564 nan 8.310 nan 0.000 0.464 39 I N -1.542 119.083 120.570 0.091 0.000 2.617 39 I HA 0.224 4.406 4.170 0.019 0.000 0.256 39 I C 0.691 176.972 176.117 0.274 0.000 1.167 39 I CA 0.333 61.708 61.300 0.125 0.000 1.469 39 I CB -0.569 37.456 38.000 0.041 0.000 1.098 39 I HN 0.579 nan 8.210 nan 0.000 0.436 40 H N 1.520 120.663 119.070 0.122 0.000 2.483 40 H HA 0.272 4.837 4.556 0.016 0.000 0.338 40 H C -0.731 174.588 175.328 -0.015 0.000 1.152 40 H CA -1.068 55.018 56.048 0.065 0.000 1.264 40 H CB 1.331 31.110 29.762 0.028 0.000 1.510 40 H HN 0.085 nan 8.280 nan 0.000 0.530 41 D N 2.760 123.212 120.400 0.087 0.000 2.312 41 D HA 0.033 4.684 4.640 0.019 0.000 0.252 41 D C -1.495 174.696 176.300 -0.182 0.000 1.150 41 D CA -2.197 51.741 54.000 -0.103 0.000 0.870 41 D CB 1.216 42.038 40.800 0.037 0.000 1.153 41 D HN 0.364 nan 8.370 nan 0.000 0.457 42 P HA 0.123 nan 4.420 nan 0.000 0.245 42 P C 0.879 178.106 177.300 -0.122 0.000 1.212 42 P CA 0.334 63.336 63.100 -0.164 0.000 0.774 42 P CB 0.162 31.774 31.700 -0.146 0.000 0.999 43 G N 1.417 110.152 108.800 -0.108 0.000 2.611 43 G HA2 -0.281 3.691 3.960 0.019 0.000 0.301 43 G HA3 -0.281 3.691 3.960 0.019 0.000 0.301 43 G C -0.155 174.690 174.900 -0.092 0.000 1.233 43 G CA -0.209 44.850 45.100 -0.068 0.000 0.993 43 G HN 0.348 nan 8.290 nan 0.000 0.553 44 E N 2.264 122.419 120.200 -0.076 0.000 2.292 44 E HA 0.520 4.881 4.350 0.019 0.000 0.265 44 E C 0.419 176.930 176.600 -0.148 0.000 1.093 44 E CA 0.963 57.311 56.400 -0.087 0.000 0.922 44 E CB 0.287 29.956 29.700 -0.051 0.000 1.001 44 E HN 1.313 nan 8.360 nan 0.000 0.444 45 A N 4.009 126.688 122.820 -0.235 0.000 2.574 45 A HA 0.336 4.668 4.320 0.019 0.000 0.297 45 A C 0.205 177.572 177.584 -0.362 0.000 1.062 45 A CA -0.726 51.048 52.037 -0.438 0.000 0.686 45 A CB 1.064 19.469 19.000 -0.991 0.000 1.285 45 A HN 0.518 nan 8.150 nan 0.000 0.403 46 K N 0.204 120.462 120.400 -0.236 0.000 2.525 46 K HA 0.120 4.452 4.320 0.019 0.000 0.192 46 K C -0.313 176.314 176.600 0.044 0.000 1.029 46 K CA 0.842 57.107 56.287 -0.036 0.000 1.029 46 K CB -0.436 32.111 32.500 0.078 0.000 0.814 46 K HN 0.666 nan 8.250 nan 0.000 0.503 47 Y N -1.214 119.118 120.300 0.054 0.000 2.598 47 Y HA 0.497 5.056 4.550 0.015 0.000 0.340 47 Y C -0.486 175.461 175.900 0.080 0.000 1.038 47 Y CA -2.155 55.981 58.100 0.059 0.000 1.100 47 Y CB 0.590 39.080 38.460 0.050 0.000 1.281 47 Y HN -0.254 nan 8.280 nan 0.000 0.488 48 D N 0.708 121.273 120.400 0.274 0.000 2.357 48 D HA 0.135 4.786 4.640 0.019 0.000 0.242 48 D C -0.796 175.707 176.300 0.337 0.000 1.153 48 D CA 0.346 54.486 54.000 0.233 0.000 0.918 48 D CB 0.355 41.287 40.800 0.220 0.000 1.181 48 D HN 0.800 nan 8.370 nan 0.000 0.435 49 H N 0.503 119.661 119.070 0.147 0.000 2.806 49 H HA 0.515 5.084 4.556 0.023 0.000 0.367 49 H C -1.317 174.076 175.328 0.108 0.000 1.136 49 H CA -0.724 55.410 56.048 0.142 0.000 1.178 49 H CB 1.023 30.851 29.762 0.109 0.000 1.718 49 H HN 0.232 nan 8.280 nan 0.000 0.540 50 I N 3.937 124.287 120.570 -0.367 0.000 2.478 50 I HA 0.075 4.257 4.170 0.019 0.000 0.287 50 I C -0.084 175.768 176.117 -0.441 0.000 1.042 50 I CA -0.642 60.433 61.300 -0.375 0.000 1.067 50 I CB 2.192 40.145 38.000 -0.078 0.000 1.233 50 I HN 0.600 nan 8.210 nan 0.000 0.431 51 E N 5.798 125.737 120.200 -0.435 0.000 2.406 51 E HA 0.114 4.475 4.350 0.019 0.000 0.258 51 E C -1.303 175.262 176.600 -0.058 0.000 1.043 51 E CA 0.184 56.496 56.400 -0.145 0.000 0.929 51 E CB 0.794 30.454 29.700 -0.067 0.000 0.969 51 E HN 0.650 nan 8.360 nan 0.000 0.462 52 C N 5.157 124.465 119.300 0.014 0.000 3.006 52 C HA 0.256 4.728 4.460 0.019 0.000 0.359 52 C C -1.430 173.586 174.990 0.043 0.000 1.103 52 C CA -0.886 58.142 59.018 0.017 0.000 1.286 52 C CB 1.619 29.368 27.740 0.015 0.000 1.694 52 C HN 0.840 nan 8.230 nan 0.000 0.511 53 D N 3.215 123.637 120.400 0.037 0.000 2.396 53 D HA 0.249 4.901 4.640 0.019 0.000 0.225 53 D C 1.359 177.708 176.300 0.081 0.000 1.121 53 D CA -0.142 53.890 54.000 0.053 0.000 0.853 53 D CB 1.651 42.477 40.800 0.043 0.000 1.043 53 D HN 0.663 nan 8.370 nan 0.000 0.500 54 V N 2.202 122.183 119.914 0.113 0.000 2.688 54 V HA -0.181 3.950 4.120 0.019 0.000 0.256 54 V C 1.765 178.037 176.094 0.297 0.000 1.084 54 V CA 2.125 64.536 62.300 0.185 0.000 1.103 54 V CB -1.631 30.304 31.823 0.187 0.000 0.688 54 V HN 0.668 nan 8.190 nan 0.000 0.480 55 T N -2.825 111.875 114.554 0.243 0.000 3.129 55 T HA 0.078 4.439 4.350 0.019 0.000 0.251 55 T C 0.867 175.685 174.700 0.196 0.000 1.117 55 T CA 0.377 62.677 62.100 0.333 0.000 1.034 55 T CB -0.595 68.404 68.868 0.219 0.000 0.968 55 T HN 0.496 nan 8.240 nan 0.000 0.526 56 N N 2.708 121.446 118.700 0.062 0.000 2.589 56 N HA 0.227 4.978 4.740 0.019 0.000 0.232 56 N C -1.767 173.635 175.510 -0.180 0.000 1.015 56 N CA -2.256 50.758 53.050 -0.060 0.000 0.931 56 N CB 1.930 40.399 38.487 -0.030 0.000 1.150 56 N HN 0.066 nan 8.380 nan 0.000 0.512 57 P HA -0.127 nan 4.420 nan 0.000 0.217 57 P C 0.375 177.478 177.300 -0.328 0.000 1.148 57 P CA 1.158 64.002 63.100 -0.426 0.000 0.828 57 P CB 0.618 32.006 31.700 -0.520 0.000 0.783 58 D N -0.536 119.720 120.400 -0.241 0.000 2.149 58 D HA -0.113 4.538 4.640 0.019 0.000 0.201 58 D C 2.307 178.486 176.300 -0.202 0.000 0.972 58 D CA 0.929 54.795 54.000 -0.224 0.000 0.835 58 D CB -0.519 40.199 40.800 -0.138 0.000 0.966 58 D HN 0.266 nan 8.370 nan 0.000 0.476 59 Q N 0.014 119.726 119.800 -0.147 0.000 2.083 59 Q HA -0.072 4.280 4.340 0.019 0.000 0.198 59 Q C 2.201 178.137 176.000 -0.106 0.000 0.969 59 Q CA 0.658 56.399 55.803 -0.103 0.000 0.838 59 Q CB 0.235 28.939 28.738 -0.058 0.000 0.900 59 Q HN 0.080 nan 8.270 nan 0.000 0.436 60 V N 1.178 121.027 119.914 -0.110 0.000 2.255 60 V HA -0.313 3.819 4.120 0.019 0.000 0.247 60 V C 2.276 178.279 176.094 -0.151 0.000 1.051 60 V CA 2.122 64.390 62.300 -0.054 0.000 1.018 60 V CB -0.568 31.303 31.823 0.080 0.000 0.641 60 V HN 0.353 nan 8.190 nan 0.000 0.445 61 K N 0.112 120.228 120.400 -0.473 0.000 2.032 61 K HA -0.225 4.107 4.320 0.019 0.000 0.209 61 K C 2.199 178.663 176.600 -0.227 0.000 1.048 61 K CA 1.766 57.684 56.287 -0.617 0.000 0.927 61 K CB -0.402 31.444 32.500 -1.091 0.000 0.712 61 K HN 0.427 nan 8.250 nan 0.000 0.441 62 A N 0.499 123.206 122.820 -0.187 0.000 1.902 62 A HA -0.142 4.190 4.320 0.019 0.000 0.217 62 A C 2.132 179.707 177.584 -0.016 0.000 1.181 62 A CA 2.129 54.115 52.037 -0.085 0.000 0.623 62 A CB -0.586 18.359 19.000 -0.091 0.000 0.818 62 A HN 0.394 nan 8.150 nan 0.000 0.443 63 S N -0.286 115.402 115.700 -0.019 0.000 2.402 63 S HA -0.042 4.440 4.470 0.019 0.000 0.229 63 S C 1.705 176.358 174.600 0.087 0.000 1.021 63 S CA 1.332 59.557 58.200 0.042 0.000 0.974 63 S CB -0.399 62.812 63.200 0.019 0.000 0.800 63 S HN 0.551 nan 8.310 nan 0.000 0.484 64 I N 1.550 122.152 120.570 0.053 0.000 2.617 64 I HA -0.111 4.070 4.170 0.019 0.000 0.256 64 I C 1.683 177.807 176.117 0.012 0.000 1.167 64 I CA 0.858 62.197 61.300 0.065 0.000 1.469 64 I CB -0.224 37.855 38.000 0.132 0.000 1.098 64 I HN 0.159 nan 8.210 nan 0.000 0.436 65 D N -0.249 120.172 120.400 0.034 0.000 2.149 65 D HA -0.206 4.446 4.640 0.019 0.000 0.201 65 D C 1.927 178.251 176.300 0.041 0.000 0.972 65 D CA 1.268 55.268 54.000 -0.001 0.000 0.835 65 D CB -0.300 40.540 40.800 0.066 0.000 0.966 65 D HN 0.413 nan 8.370 nan 0.000 0.476 66 H N 1.109 120.173 119.070 -0.010 0.000 2.353 66 H HA -0.018 4.549 4.556 0.019 0.000 0.300 66 H C 2.112 177.460 175.328 0.033 0.000 1.090 66 H CA 1.317 57.364 56.048 -0.001 0.000 1.327 66 H CB -0.375 29.385 29.762 -0.004 0.000 1.383 66 H HN 0.050 nan 8.280 nan 0.000 0.508 67 I N -0.708 119.836 120.570 -0.043 0.000 2.179 67 I HA -0.235 3.947 4.170 0.019 0.000 0.242 67 I C 2.149 178.295 176.117 0.048 0.000 1.088 67 I CA 1.450 62.758 61.300 0.014 0.000 1.357 67 I CB -0.426 37.601 38.000 0.045 0.000 1.051 67 I HN 0.251 nan 8.210 nan 0.000 0.409 68 F N 2.002 121.819 119.950 -0.220 0.000 2.102 68 F HA -0.218 4.320 4.527 0.019 0.000 0.298 68 F C 2.471 178.137 175.800 -0.223 0.000 1.105 68 F CA 1.724 59.541 58.000 -0.306 0.000 1.239 68 F CB -0.106 38.432 39.000 -0.769 0.000 0.991 68 F HN -0.163 nan 8.300 nan 0.000 0.474 69 K N -0.162 120.149 120.400 -0.148 0.000 2.217 69 K HA -0.181 4.150 4.320 0.019 0.000 0.202 69 K C 2.032 178.473 176.600 -0.266 0.000 1.051 69 K CA 1.394 57.561 56.287 -0.199 0.000 0.952 69 K CB -0.246 32.223 32.500 -0.051 0.000 0.736 69 K HN 0.434 nan 8.250 nan 0.000 0.453 70 E N -0.193 119.818 120.200 -0.315 0.000 2.112 70 E HA -0.117 4.244 4.350 0.019 0.000 0.190 70 E C 1.106 177.364 176.600 -0.570 0.000 0.979 70 E CA 0.915 57.039 56.400 -0.460 0.000 0.814 70 E CB 0.203 29.500 29.700 -0.673 0.000 0.762 70 E HN 0.319 nan 8.360 nan 0.000 0.460 71 Y N -1.278 118.859 120.300 -0.271 0.000 2.507 71 Y HA 0.257 4.819 4.550 0.020 0.000 0.263 71 Y C 1.683 177.420 175.900 -0.271 0.000 1.093 71 Y CA 0.674 58.639 58.100 -0.224 0.000 1.285 71 Y CB 1.273 39.626 38.460 -0.178 0.000 1.115 71 Y HN 0.245 nan 8.280 nan 0.000 0.533 72 G N 0.101 108.704 108.800 -0.328 0.000 2.213 72 G HA2 -0.220 3.752 3.960 0.019 0.000 0.236 72 G HA3 -0.220 3.752 3.960 0.019 0.000 0.236 72 G C 0.241 174.814 174.900 -0.546 0.000 0.991 72 G CA 0.298 45.111 45.100 -0.479 0.000 0.629 72 G HN 0.723 nan 8.290 nan 0.000 0.517 73 S N -1.366 114.149 115.700 -0.308 0.000 2.656 73 S HA 0.719 5.201 4.470 0.019 0.000 0.265 73 S C -1.361 173.305 174.600 0.110 0.000 1.132 73 S CA -0.474 57.725 58.200 -0.001 0.000 0.819 73 S CB 1.623 64.838 63.200 0.025 0.000 1.119 73 S HN 1.060 nan 8.310 nan 0.000 0.476 74 I N 1.454 122.122 120.570 0.164 0.000 2.534 74 I HA 0.379 4.561 4.170 0.019 0.000 0.286 74 I C 0.103 176.233 176.117 0.022 0.000 1.094 74 I CA -0.528 60.807 61.300 0.060 0.000 1.055 74 I CB 2.311 40.362 38.000 0.085 0.000 1.225 74 I HN 0.722 nan 8.210 nan 0.000 0.435 75 S N 3.403 119.080 115.700 -0.038 0.000 2.499 75 S HA 0.264 4.746 4.470 0.019 0.000 0.225 75 S C 0.386 174.934 174.600 -0.085 0.000 1.050 75 S CA 0.186 58.360 58.200 -0.044 0.000 0.928 75 S CB 0.742 63.920 63.200 -0.036 0.000 0.803 75 S HN 0.381 nan 8.310 nan 0.000 0.506 76 V N 2.395 122.223 119.914 -0.144 0.000 2.709 76 V HA 0.591 4.723 4.120 0.019 0.000 0.308 76 V C -1.368 174.585 176.094 -0.236 0.000 1.062 76 V CA -0.843 61.338 62.300 -0.198 0.000 0.901 76 V CB 1.921 33.572 31.823 -0.286 0.000 1.003 76 V HN 0.239 nan 8.190 nan 0.000 0.425 77 L N 5.700 126.800 121.223 -0.206 0.000 2.343 77 L HA 0.736 5.088 4.340 0.019 0.000 0.278 77 L C -0.827 175.911 176.870 -0.221 0.000 0.996 77 L CA -0.123 54.594 54.840 -0.204 0.000 0.831 77 L CB 1.833 43.797 42.059 -0.159 0.000 1.232 77 L HN 0.442 nan 8.230 nan 0.000 0.413 78 V N 5.432 125.199 119.914 -0.245 0.000 2.311 78 V HA 0.437 4.569 4.120 0.019 0.000 0.275 78 V C -0.087 175.843 176.094 -0.273 0.000 1.022 78 V CA -0.674 61.493 62.300 -0.222 0.000 0.830 78 V CB 0.932 32.650 31.823 -0.175 0.000 1.012 78 V HN 0.717 nan 8.190 nan 0.000 0.452 79 N N 4.050 122.502 118.700 -0.412 0.000 2.408 79 N HA 0.172 4.924 4.740 0.019 0.000 0.257 79 N C 0.566 175.666 175.510 -0.684 0.000 1.064 79 N CA 0.123 52.724 53.050 -0.748 0.000 0.952 79 N CB 1.511 39.167 38.487 -1.385 0.000 1.093 79 N HN 0.763 nan 8.380 nan 0.000 0.490 80 N N 1.457 119.968 118.700 -0.314 0.000 2.372 80 N HA 0.074 4.826 4.740 0.019 0.000 0.242 80 N C -0.208 175.389 175.510 0.145 0.000 1.124 80 N CA -0.178 52.857 53.050 -0.024 0.000 0.824 80 N CB 0.181 38.651 38.487 -0.028 0.000 1.468 80 N HN 0.472 nan 8.380 nan 0.000 0.470 81 A N 0.220 123.107 122.820 0.111 0.000 2.600 81 A HA 0.451 4.782 4.320 0.019 0.000 0.244 81 A C 0.687 178.387 177.584 0.194 0.000 1.016 81 A CA 1.106 53.223 52.037 0.134 0.000 0.778 81 A CB -0.862 18.203 19.000 0.109 0.000 0.920 81 A HN 0.531 nan 8.150 nan 0.000 0.513 82 G N 0.654 109.517 108.800 0.106 0.000 2.550 82 G HA2 0.690 4.662 3.960 0.019 0.000 0.293 82 G HA3 0.690 4.662 3.960 0.019 0.000 0.293 82 G C -0.815 174.116 174.900 0.051 0.000 1.402 82 G CA -0.098 45.042 45.100 0.068 0.000 0.784 82 G HN 1.790 nan 8.290 nan 0.000 0.482 83 I N -3.464 117.135 120.570 0.048 0.000 3.149 83 I HA 0.923 5.104 4.170 0.019 0.000 0.310 83 I C -1.600 174.541 176.117 0.039 0.000 1.343 83 I CA -1.065 60.252 61.300 0.029 0.000 0.955 83 I CB 2.643 40.642 38.000 -0.001 0.000 1.309 83 I HN 0.703 nan 8.210 nan 0.000 0.478 84 E N 1.541 121.695 120.200 -0.077 0.000 2.354 84 E HA 0.649 5.010 4.350 0.019 0.000 0.283 84 E C -1.772 174.586 176.600 -0.405 0.000 0.938 84 E CA -0.503 55.750 56.400 -0.244 0.000 0.777 84 E CB 2.235 31.634 29.700 -0.502 0.000 1.222 84 E HN 0.933 nan 8.360 nan 0.000 0.423 85 S N 1.880 117.277 115.700 -0.505 0.000 2.588 85 S HA 0.630 5.112 4.470 0.019 0.000 0.275 85 S C -1.347 172.885 174.600 -0.612 0.000 1.130 85 S CA -0.776 57.131 58.200 -0.487 0.000 0.855 85 S CB 0.741 63.840 63.200 -0.167 0.000 1.116 85 S HN 0.404 nan 8.310 nan 0.000 0.472 86 Y N 0.003 120.311 120.300 0.013 0.000 2.487 86 Y HA 0.863 5.421 4.550 0.014 0.000 0.337 86 Y C 0.908 176.840 175.900 0.053 0.000 1.076 86 Y CA -0.027 58.089 58.100 0.026 0.000 1.115 86 Y CB 2.193 40.662 38.460 0.015 0.000 1.235 86 Y HN 1.346 nan 8.280 nan 0.000 0.468 87 G N 1.487 110.423 108.800 0.226 0.000 2.368 87 G HA2 0.166 4.137 3.960 0.019 0.000 0.301 87 G HA3 0.166 4.137 3.960 0.019 0.000 0.301 87 G C -1.822 173.174 174.900 0.160 0.000 1.640 87 G CA -1.357 43.842 45.100 0.166 0.000 0.941 87 G HN 0.434 nan 8.290 nan 0.000 0.695 88 K N 0.552 121.026 120.400 0.122 0.000 2.219 88 K HA 0.284 4.616 4.320 0.019 0.000 0.258 88 K C 1.568 178.231 176.600 0.105 0.000 1.008 88 K CA -0.504 55.846 56.287 0.106 0.000 0.928 88 K CB 1.575 34.116 32.500 0.069 0.000 0.983 88 K HN 0.438 nan 8.250 nan 0.000 0.484 89 I N 1.842 122.463 120.570 0.086 0.000 2.502 89 I HA -0.296 3.886 4.170 0.019 0.000 0.258 89 I C 1.409 177.510 176.117 -0.027 0.000 1.172 89 I CA 1.494 62.803 61.300 0.016 0.000 1.430 89 I CB 0.201 38.173 38.000 -0.046 0.000 1.086 89 I HN 0.598 nan 8.210 nan 0.000 0.440 90 E N 0.338 120.540 120.200 0.003 0.000 2.076 90 E HA -0.129 4.233 4.350 0.019 0.000 0.190 90 E C 2.356 178.962 176.600 0.011 0.000 0.979 90 E CA 1.537 57.934 56.400 -0.005 0.000 0.807 90 E CB -0.255 29.447 29.700 0.003 0.000 0.761 90 E HN 0.626 nan 8.360 nan 0.000 0.454 91 S N 0.156 115.878 115.700 0.037 0.000 2.427 91 S HA 0.056 4.537 4.470 0.019 0.000 0.224 91 S C 1.337 175.973 174.600 0.060 0.000 1.047 91 S CA -0.161 58.066 58.200 0.045 0.000 0.953 91 S CB -0.168 63.064 63.200 0.053 0.000 0.824 91 S HN 0.154 nan 8.310 nan 0.000 0.502 92 M N 4.037 123.692 119.600 0.091 0.000 2.260 92 M HA 0.133 4.625 4.480 0.019 0.000 0.348 92 M C 0.279 176.640 176.300 0.102 0.000 1.342 92 M CA -0.124 55.248 55.300 0.120 0.000 1.040 92 M CB 0.449 33.169 32.600 0.201 0.000 1.810 92 M HN 0.549 nan 8.290 nan 0.000 0.453 93 S N 5.149 120.904 115.700 0.092 0.000 2.579 93 S HA 0.085 4.567 4.470 0.019 0.000 0.275 93 S C 0.968 175.630 174.600 0.104 0.000 1.345 93 S CA -0.542 57.701 58.200 0.073 0.000 1.031 93 S CB 0.815 64.052 63.200 0.062 0.000 0.892 93 S HN 0.929 nan 8.310 nan 0.000 0.529 94 M N 2.246 121.883 119.600 0.063 0.000 2.213 94 M HA -0.013 4.478 4.480 0.019 0.000 0.263 94 M C 2.398 178.778 176.300 0.133 0.000 1.062 94 M CA 1.595 56.939 55.300 0.074 0.000 1.105 94 M CB -1.141 31.464 32.600 0.008 0.000 1.385 94 M HN 0.977 nan 8.290 nan 0.000 0.417 95 G N 0.026 108.883 108.800 0.094 0.000 2.418 95 G HA2 -0.240 3.731 3.960 0.019 0.000 0.217 95 G HA3 -0.240 3.731 3.960 0.019 0.000 0.217 95 G C 1.361 176.324 174.900 0.104 0.000 1.158 95 G CA 1.000 46.151 45.100 0.085 0.000 0.771 95 G HN 0.364 nan 8.290 nan 0.000 0.545 96 E N -0.296 119.973 120.200 0.114 0.000 2.150 96 E HA -0.093 4.269 4.350 0.019 0.000 0.193 96 E C 1.971 178.646 176.600 0.126 0.000 0.985 96 E CA 0.731 57.190 56.400 0.098 0.000 0.814 96 E CB -0.463 29.289 29.700 0.086 0.000 0.752 96 E HN 0.580 nan 8.360 nan 0.000 0.466 97 W N 0.978 122.281 121.300 0.005 0.000 2.381 97 W HA -0.069 4.604 4.660 0.022 0.000 0.301 97 W C 2.166 178.691 176.519 0.009 0.000 1.205 97 W CA 1.856 59.205 57.345 0.006 0.000 1.285 97 W CB 0.010 29.473 29.460 0.006 0.000 1.133 97 W HN -0.009 nan 8.180 nan 0.000 0.521 98 R N -0.293 120.410 120.500 0.338 0.000 2.092 98 R HA -0.118 4.234 4.340 0.019 0.000 0.231 98 R C 2.291 178.634 176.300 0.072 0.000 1.119 98 R CA 1.520 57.750 56.100 0.217 0.000 0.970 98 R CB -0.634 29.762 30.300 0.160 0.000 0.864 98 R HN 0.162 nan 8.270 nan 0.000 0.440 99 R N 1.345 121.876 120.500 0.052 0.000 2.091 99 R HA -0.128 4.223 4.340 0.019 0.000 0.238 99 R C 2.072 178.360 176.300 -0.019 0.000 1.136 99 R CA 1.525 57.638 56.100 0.021 0.000 0.959 99 R CB -0.271 30.044 30.300 0.025 0.000 0.856 99 R HN 0.184 nan 8.270 nan 0.000 0.437 100 I N 0.884 121.404 120.570 -0.083 0.000 2.226 100 I HA -0.290 3.891 4.170 0.019 0.000 0.245 100 I C 1.999 178.013 176.117 -0.173 0.000 1.100 100 I CA 0.846 62.057 61.300 -0.149 0.000 1.374 100 I CB -0.195 37.654 38.000 -0.252 0.000 1.057 100 I HN 0.231 nan 8.210 nan 0.000 0.413 101 I N 0.341 120.800 120.570 -0.185 0.000 2.315 101 I HA -0.251 3.930 4.170 0.019 0.000 0.248 101 I C 2.142 178.310 176.117 0.085 0.000 1.117 101 I CA 1.530 62.761 61.300 -0.114 0.000 1.404 101 I CB -1.360 36.623 38.000 -0.029 0.000 1.071 101 I HN 0.242 nan 8.210 nan 0.000 0.419 102 D N 0.817 121.294 120.400 0.129 0.000 2.097 102 D HA -0.119 4.533 4.640 0.019 0.000 0.195 102 D C 2.435 178.830 176.300 0.159 0.000 0.989 102 D CA 1.078 55.195 54.000 0.194 0.000 0.827 102 D CB 0.032 40.873 40.800 0.069 0.000 0.966 102 D HN 0.129 nan 8.370 nan 0.000 0.456 103 V N 1.221 121.175 119.914 0.065 0.000 2.302 103 V HA -0.146 3.985 4.120 0.019 0.000 0.243 103 V C 1.808 177.891 176.094 -0.018 0.000 1.036 103 V CA 1.306 63.639 62.300 0.055 0.000 1.020 103 V CB -0.388 31.453 31.823 0.030 0.000 0.657 103 V HN 0.087 nan 8.190 nan 0.000 0.453 104 N N -0.295 118.321 118.700 -0.139 0.000 2.396 104 N HA -0.044 4.707 4.740 0.019 0.000 0.180 104 N C 1.296 176.451 175.510 -0.592 0.000 1.028 104 N CA 0.970 53.809 53.050 -0.352 0.000 0.893 104 N CB 0.085 38.363 38.487 -0.349 0.000 0.967 104 N HN 0.428 nan 8.380 nan 0.000 0.440 105 L N -1.712 119.289 121.223 -0.369 0.000 2.675 105 L HA 0.363 4.715 4.340 0.019 0.000 0.178 105 L C 1.330 177.998 176.870 -0.337 0.000 1.135 105 L CA 0.699 55.275 54.840 -0.439 0.000 0.855 105 L CB -0.797 40.983 42.059 -0.467 0.000 1.235 105 L HN -0.167 nan 8.230 nan 0.000 0.499 106 F N 0.988 120.810 119.950 -0.214 0.000 2.202 106 F HA -0.049 4.489 4.527 0.018 0.000 0.301 106 F C 2.366 177.990 175.800 -0.293 0.000 1.082 106 F CA 1.650 59.447 58.000 -0.338 0.000 1.313 106 F CB -1.045 37.729 39.000 -0.376 0.000 1.024 106 F HN 0.277 nan 8.300 nan 0.000 0.495 107 G N -1.418 107.466 108.800 0.141 0.000 2.422 107 G HA2 -0.255 3.716 3.960 0.019 0.000 0.218 107 G HA3 -0.255 3.716 3.960 0.019 0.000 0.218 107 G C 1.384 176.482 174.900 0.331 0.000 1.140 107 G CA 0.599 45.876 45.100 0.295 0.000 0.775 107 G HN 0.268 nan 8.290 nan 0.000 0.545 108 Y N -0.648 119.651 120.300 -0.002 0.000 2.220 108 Y HA -0.005 4.555 4.550 0.017 0.000 0.291 108 Y C 2.419 178.305 175.900 -0.024 0.000 1.129 108 Y CA 0.105 58.191 58.100 -0.024 0.000 1.161 108 Y CB -1.045 37.375 38.460 -0.067 0.000 0.997 108 Y HN 0.375 nan 8.280 nan 0.000 0.522 109 Y N -0.769 119.509 120.300 -0.036 0.000 2.181 109 Y HA -0.316 4.245 4.550 0.019 0.000 0.288 109 Y C 1.937 177.809 175.900 -0.046 0.000 1.146 109 Y CA 1.555 59.572 58.100 -0.138 0.000 1.164 109 Y CB -0.757 37.507 38.460 -0.327 0.000 0.982 109 Y HN 0.014 nan 8.280 nan 0.000 0.515 110 Y N 0.227 120.530 120.300 0.005 0.000 2.133 110 Y HA -0.133 4.428 4.550 0.019 0.000 0.287 110 Y C 2.795 178.681 175.900 -0.023 0.000 1.134 110 Y CA 0.874 58.935 58.100 -0.064 0.000 1.133 110 Y CB -1.489 37.123 38.460 0.255 0.000 0.987 110 Y HN 0.249 nan 8.280 nan 0.000 0.502 111 A N -0.483 122.473 122.820 0.227 0.000 1.883 111 A HA -0.209 4.123 4.320 0.019 0.000 0.217 111 A C 2.500 180.085 177.584 0.003 0.000 1.186 111 A CA 2.278 54.394 52.037 0.132 0.000 0.624 111 A CB -1.114 17.919 19.000 0.056 0.000 0.822 111 A HN 0.422 nan 8.150 nan 0.000 0.444 112 S N -0.644 115.003 115.700 -0.089 0.000 2.356 112 S HA -0.160 4.321 4.470 0.019 0.000 0.223 112 S C 2.011 176.453 174.600 -0.263 0.000 1.032 112 S CA 1.546 59.647 58.200 -0.164 0.000 1.005 112 S CB -0.276 62.838 63.200 -0.143 0.000 0.867 112 S HN 0.670 nan 8.310 nan 0.000 0.449 113 K N 0.294 120.435 120.400 -0.432 0.000 2.074 113 K HA -0.124 4.208 4.320 0.019 0.000 0.209 113 K C 1.557 177.804 176.600 -0.588 0.000 1.048 113 K CA 1.587 57.492 56.287 -0.635 0.000 0.926 113 K CB -0.230 31.621 32.500 -1.082 0.000 0.713 113 K HN 0.387 nan 8.250 nan 0.000 0.444 114 F N -0.231 119.635 119.950 -0.141 0.000 2.473 114 F HA 0.107 4.645 4.527 0.019 0.000 0.294 114 F C 2.298 178.044 175.800 -0.090 0.000 1.103 114 F CA 0.386 58.320 58.000 -0.110 0.000 1.442 114 F CB -0.007 38.970 39.000 -0.039 0.000 1.097 114 F HN 0.085 nan 8.300 nan 0.000 0.547 115 A N 0.460 123.321 122.820 0.070 0.000 1.970 115 A HA -0.030 4.301 4.320 0.019 0.000 0.216 115 A C 2.133 179.679 177.584 -0.062 0.000 1.170 115 A CA 0.883 52.958 52.037 0.063 0.000 0.645 115 A CB -0.875 18.133 19.000 0.013 0.000 0.816 115 A HN 0.350 nan 8.150 nan 0.000 0.447 116 I N 0.150 120.602 120.570 -0.197 0.000 2.151 116 I HA -0.213 3.968 4.170 0.019 0.000 0.243 116 I C -0.620 175.323 176.117 -0.290 0.000 1.080 116 I CA 1.604 62.712 61.300 -0.319 0.000 1.339 116 I CB -1.060 36.620 38.000 -0.532 0.000 1.039 116 I HN 0.210 nan 8.210 nan 0.000 0.409 117 P HA -0.173 nan 4.420 nan 0.000 0.219 117 P C 1.141 178.203 177.300 -0.396 0.000 1.146 117 P CA 1.623 64.504 63.100 -0.366 0.000 0.808 117 P CB -0.067 31.345 31.700 -0.480 0.000 0.779 118 Y N -2.192 117.950 120.300 -0.264 0.000 2.347 118 Y HA 0.053 4.614 4.550 0.019 0.000 0.294 118 Y C 2.456 178.281 175.900 -0.124 0.000 1.117 118 Y CA 0.388 58.266 58.100 -0.371 0.000 1.184 118 Y CB -0.560 37.562 38.460 -0.563 0.000 1.047 118 Y HN -0.197 nan 8.280 nan 0.000 0.546 119 M N 0.349 119.974 119.600 0.042 0.000 2.117 119 M HA -0.180 4.311 4.480 0.019 0.000 0.262 119 M C 2.113 178.413 176.300 -0.000 0.000 1.065 119 M CA 1.784 57.094 55.300 0.016 0.000 1.114 119 M CB -0.570 31.994 32.600 -0.060 0.000 1.361 119 M HN 0.388 nan 8.290 nan 0.000 0.408 120 I N -1.789 118.754 120.570 -0.046 0.000 3.241 120 I HA -0.162 4.020 4.170 0.019 0.000 0.280 120 I C 1.615 177.746 176.117 0.024 0.000 1.320 120 I CA 1.126 62.415 61.300 -0.018 0.000 1.413 120 I CB -0.469 37.517 38.000 -0.023 0.000 1.060 120 I HN 0.194 nan 8.210 nan 0.000 0.500 121 R N 0.687 121.220 120.500 0.056 0.000 2.300 121 R HA 0.262 4.614 4.340 0.019 0.000 0.199 121 R C 0.546 176.910 176.300 0.105 0.000 0.920 121 R CA -0.061 56.096 56.100 0.096 0.000 1.046 121 R CB 0.174 30.572 30.300 0.163 0.000 0.984 121 R HN 0.319 nan 8.270 nan 0.000 0.493 122 S N 0.475 116.228 115.700 0.089 0.000 2.713 122 S HA 0.318 4.800 4.470 0.019 0.000 0.283 122 S C -0.186 174.439 174.600 0.041 0.000 1.161 122 S CA -0.771 57.470 58.200 0.069 0.000 0.999 122 S CB 1.709 64.947 63.200 0.064 0.000 1.039 122 S HN 0.129 nan 8.310 nan 0.000 0.548 123 R N 1.319 121.839 120.500 0.032 0.000 2.234 123 R HA 0.144 4.495 4.340 0.019 0.000 0.324 123 R C -0.905 175.403 176.300 0.014 0.000 1.054 123 R CA 0.053 56.167 56.100 0.024 0.000 0.912 123 R CB -0.233 30.080 30.300 0.023 0.000 1.030 123 R HN 0.603 nan 8.270 nan 0.000 0.455 124 D N 4.133 124.539 120.400 0.011 0.000 2.735 124 D HA -0.130 4.521 4.640 0.019 0.000 0.235 124 D C -2.148 174.143 176.300 -0.016 0.000 1.175 124 D CA 0.525 54.525 54.000 -0.001 0.000 0.683 124 D CB -0.550 40.250 40.800 -0.001 0.000 1.008 124 D HN 0.515 nan 8.370 nan 0.000 0.416 125 P HA 0.193 nan 4.420 nan 0.000 0.272 125 P C -0.268 176.998 177.300 -0.058 0.000 1.230 125 P CA -0.159 62.918 63.100 -0.038 0.000 0.788 125 P CB 1.402 33.078 31.700 -0.040 0.000 0.949 126 S N 0.855 116.510 115.700 -0.075 0.000 2.548 126 S HA 0.634 5.116 4.470 0.019 0.000 0.276 126 S C -0.936 173.601 174.600 -0.104 0.000 1.129 126 S CA -0.743 57.406 58.200 -0.086 0.000 0.931 126 S CB 0.422 63.570 63.200 -0.087 0.000 1.068 126 S HN 0.272 nan 8.310 nan 0.000 0.480 127 I N 3.701 124.209 120.570 -0.103 0.000 2.433 127 I HA 0.529 4.711 4.170 0.019 0.000 0.292 127 I C -1.008 175.048 176.117 -0.102 0.000 1.001 127 I CA -0.864 60.366 61.300 -0.117 0.000 1.119 127 I CB 2.110 40.036 38.000 -0.123 0.000 1.289 127 I HN 0.318 nan 8.210 nan 0.000 0.438 128 V N 5.679 125.526 119.914 -0.111 0.000 2.444 128 V HA 0.407 4.538 4.120 0.019 0.000 0.294 128 V C -0.475 175.548 176.094 -0.119 0.000 1.022 128 V CA -0.821 61.428 62.300 -0.085 0.000 0.850 128 V CB 1.679 33.476 31.823 -0.042 0.000 0.992 128 V HN 0.615 nan 8.190 nan 0.000 0.426 129 N N 4.531 123.181 118.700 -0.083 0.000 2.419 129 N HA 0.482 5.234 4.740 0.019 0.000 0.277 129 N C -0.689 174.835 175.510 0.024 0.000 1.006 129 N CA -0.587 52.422 53.050 -0.069 0.000 0.923 129 N CB 2.064 40.590 38.487 0.065 0.000 1.140 129 N HN 0.413 nan 8.380 nan 0.000 0.488 130 I N 1.191 121.799 120.570 0.063 0.000 2.337 130 I HA 0.119 4.300 4.170 0.019 0.000 0.291 130 I C 1.351 177.542 176.117 0.124 0.000 1.046 130 I CA 0.282 61.630 61.300 0.080 0.000 1.324 130 I CB 0.394 38.438 38.000 0.072 0.000 1.409 130 I HN 0.446 nan 8.210 nan 0.000 0.494 131 S N 4.704 120.399 115.700 -0.009 0.000 4.213 131 S HA 0.617 5.099 4.470 0.019 0.000 0.198 131 S C 0.191 174.718 174.600 -0.122 0.000 0.970 131 S CA 0.044 58.185 58.200 -0.099 0.000 1.707 131 S CB 1.024 64.132 63.200 -0.153 0.000 0.685 131 S HN 0.724 nan 8.310 nan 0.000 0.736 132 S N -1.417 114.177 115.700 -0.177 0.000 2.611 132 S HA 0.289 4.771 4.470 0.019 0.000 0.270 132 S C 0.044 174.540 174.600 -0.172 0.000 1.131 132 S CA 0.075 58.205 58.200 -0.117 0.000 0.826 132 S CB 0.798 63.986 63.200 -0.021 0.000 1.095 132 S HN 0.766 nan 8.310 nan 0.000 0.461 133 V N 2.793 122.660 119.914 -0.078 0.000 2.913 133 V HA -0.008 4.123 4.120 0.019 0.000 0.260 133 V C 1.766 177.909 176.094 0.081 0.000 1.098 133 V CA 2.128 64.445 62.300 0.029 0.000 1.121 133 V CB -0.591 31.298 31.823 0.110 0.000 0.714 133 V HN 0.819 nan 8.190 nan 0.000 0.487 134 Q N -0.335 119.493 119.800 0.046 0.000 2.466 134 Q HA 0.138 4.490 4.340 0.019 0.000 0.210 134 Q C 1.896 177.889 176.000 -0.013 0.000 0.961 134 Q CA 0.679 56.531 55.803 0.081 0.000 0.953 134 Q CB -0.020 28.828 28.738 0.184 0.000 1.011 134 Q HN 0.729 nan 8.270 nan 0.000 0.516 135 A N -0.148 122.571 122.820 -0.169 0.000 2.238 135 A HA 0.027 4.358 4.320 0.019 0.000 0.208 135 A C 1.806 179.132 177.584 -0.431 0.000 1.177 135 A CA 0.940 52.657 52.037 -0.534 0.000 0.804 135 A CB 0.236 19.027 19.000 -0.348 0.000 0.823 135 A HN 0.222 nan 8.150 nan 0.000 0.482 136 S N -0.929 114.742 115.700 -0.049 0.000 3.526 136 S HA 0.327 4.808 4.470 0.019 0.000 0.222 136 S C 0.314 174.968 174.600 0.091 0.000 1.001 136 S CA 0.377 58.609 58.200 0.053 0.000 0.831 136 S CB -0.276 62.993 63.200 0.115 0.000 0.941 136 S HN 0.572 nan 8.310 nan 0.000 0.585 137 I N 2.905 123.529 120.570 0.089 0.000 2.354 137 I HA 0.651 4.833 4.170 0.019 0.000 0.292 137 I C -0.262 175.905 176.117 0.084 0.000 0.989 137 I CA -1.134 60.208 61.300 0.070 0.000 1.188 137 I CB 1.448 39.468 38.000 0.032 0.000 1.342 137 I HN 0.445 nan 8.210 nan 0.000 0.457 138 I N 2.618 123.242 120.570 0.090 0.000 2.982 138 I HA 0.798 4.980 4.170 0.019 0.000 0.312 138 I C 0.141 176.297 176.117 0.064 0.000 1.041 138 I CA -0.443 60.918 61.300 0.102 0.000 1.053 138 I CB 2.322 40.402 38.000 0.134 0.000 1.248 138 I HN 0.746 nan 8.210 nan 0.000 0.471 139 T N -0.053 114.545 114.554 0.074 0.000 2.950 139 T HA 0.420 4.782 4.350 0.019 0.000 0.288 139 T C -0.393 174.349 174.700 0.070 0.000 1.035 139 T CA -0.886 61.239 62.100 0.042 0.000 1.028 139 T CB 1.690 70.560 68.868 0.004 0.000 1.109 139 T HN 0.807 nan 8.240 nan 0.000 0.514 140 K N 0.645 121.077 120.400 0.052 0.000 2.185 140 K HA 0.205 4.537 4.320 0.019 0.000 0.271 140 K C 0.018 176.679 176.600 0.101 0.000 1.013 140 K CA -0.355 55.972 56.287 0.066 0.000 0.943 140 K CB 0.135 32.661 32.500 0.043 0.000 0.998 140 K HN 0.728 nan 8.250 nan 0.000 0.468 141 N N 0.700 119.471 118.700 0.119 0.000 2.747 141 N HA -0.217 4.535 4.740 0.019 0.000 0.249 141 N C -0.964 174.685 175.510 0.233 0.000 1.107 141 N CA 1.156 54.303 53.050 0.162 0.000 0.707 141 N CB -1.295 37.281 38.487 0.149 0.000 1.054 141 N HN 0.598 nan 8.380 nan 0.000 0.555 142 A N -1.168 121.771 122.820 0.200 0.000 2.643 142 A HA 0.391 4.722 4.320 0.019 0.000 0.295 142 A C 1.489 179.164 177.584 0.152 0.000 1.065 142 A CA 0.666 52.813 52.037 0.183 0.000 0.986 142 A CB 0.395 19.519 19.000 0.206 0.000 1.212 142 A HN 0.210 nan 8.150 nan 0.000 0.516 143 S N 0.947 116.753 115.700 0.176 0.000 2.401 143 S HA -0.304 4.178 4.470 0.019 0.000 0.236 143 S C 2.247 176.893 174.600 0.078 0.000 1.058 143 S CA 2.657 60.998 58.200 0.236 0.000 1.151 143 S CB -0.350 63.130 63.200 0.467 0.000 1.049 143 S HN 1.225 nan 8.310 nan 0.000 0.432 144 A N -0.311 122.363 122.820 -0.242 0.000 1.902 144 A HA -0.063 4.268 4.320 0.019 0.000 0.217 144 A C 2.076 179.373 177.584 -0.478 0.000 1.181 144 A CA 1.873 53.327 52.037 -0.972 0.000 0.623 144 A CB -1.257 16.940 19.000 -1.337 0.000 0.818 144 A HN 0.813 nan 8.150 nan 0.000 0.443 145 Y N 0.596 120.695 120.300 -0.335 0.000 2.114 145 Y HA -0.192 4.372 4.550 0.024 0.000 0.284 145 Y C 2.375 178.186 175.900 -0.149 0.000 1.143 145 Y CA 2.107 60.067 58.100 -0.234 0.000 1.135 145 Y CB -0.416 37.933 38.460 -0.184 0.000 0.980 145 Y HN 0.057 nan 8.280 nan 0.000 0.499 146 V N -0.319 119.602 119.914 0.012 0.000 2.332 146 V HA -0.342 3.789 4.120 0.019 0.000 0.248 146 V C 2.272 178.350 176.094 -0.027 0.000 1.055 146 V CA 2.446 64.762 62.300 0.027 0.000 1.038 146 V CB -1.122 30.771 31.823 0.116 0.000 0.651 146 V HN 0.509 nan 8.190 nan 0.000 0.450 147 T N 0.348 114.832 114.554 -0.117 0.000 2.708 147 T HA -0.177 4.184 4.350 0.019 0.000 0.266 147 T C 2.131 176.731 174.700 -0.166 0.000 1.037 147 T CA 1.900 63.922 62.100 -0.129 0.000 1.146 147 T CB -0.365 68.448 68.868 -0.091 0.000 0.865 147 T HN 0.742 nan 8.240 nan 0.000 0.435 148 S N 1.498 117.020 115.700 -0.297 0.000 2.382 148 S HA -0.088 4.393 4.470 0.019 0.000 0.228 148 S C 1.952 176.346 174.600 -0.342 0.000 1.027 148 S CA 0.734 58.728 58.200 -0.343 0.000 0.991 148 S CB -0.264 62.687 63.200 -0.415 0.000 0.823 148 S HN 0.208 nan 8.310 nan 0.000 0.469 149 K N 0.811 120.996 120.400 -0.359 0.000 2.155 149 K HA 0.047 4.378 4.320 0.019 0.000 0.203 149 K C 1.914 178.401 176.600 -0.188 0.000 1.052 149 K CA 1.272 57.361 56.287 -0.330 0.000 0.948 149 K CB -0.663 31.591 32.500 -0.410 0.000 0.728 149 K HN 0.586 nan 8.250 nan 0.000 0.448 150 H N 0.430 119.386 119.070 -0.190 0.000 2.363 150 H HA 0.068 4.635 4.556 0.019 0.000 0.301 150 H C 1.880 177.132 175.328 -0.127 0.000 1.074 150 H CA 1.494 57.472 56.048 -0.116 0.000 1.354 150 H CB -0.087 29.629 29.762 -0.077 0.000 1.397 150 H HN 0.213 nan 8.280 nan 0.000 0.516 151 A N 0.282 123.078 122.820 -0.038 0.000 1.902 151 A HA -0.149 4.183 4.320 0.019 0.000 0.217 151 A C 2.541 180.037 177.584 -0.146 0.000 1.181 151 A CA 1.666 53.636 52.037 -0.113 0.000 0.623 151 A CB -0.911 17.979 19.000 -0.184 0.000 0.818 151 A HN 0.257 nan 8.150 nan 0.000 0.443 152 V N 0.649 120.449 119.914 -0.190 0.000 2.392 152 V HA -0.262 3.870 4.120 0.019 0.000 0.249 152 V C 2.417 178.463 176.094 -0.079 0.000 1.059 152 V CA 1.748 63.952 62.300 -0.160 0.000 1.051 152 V CB -0.659 31.033 31.823 -0.218 0.000 0.658 152 V HN 0.526 nan 8.190 nan 0.000 0.455 153 I N 1.018 121.534 120.570 -0.090 0.000 2.226 153 I HA -0.157 4.025 4.170 0.019 0.000 0.245 153 I C 2.634 178.727 176.117 -0.041 0.000 1.100 153 I CA 2.019 63.281 61.300 -0.063 0.000 1.374 153 I CB -1.941 36.012 38.000 -0.078 0.000 1.057 153 I HN 0.383 nan 8.210 nan 0.000 0.413 154 G N 0.840 109.613 108.800 -0.044 0.000 2.422 154 G HA2 -0.235 3.736 3.960 0.019 0.000 0.218 154 G HA3 -0.235 3.736 3.960 0.019 0.000 0.218 154 G C 1.767 176.645 174.900 -0.036 0.000 1.146 154 G CA 0.542 45.620 45.100 -0.036 0.000 0.769 154 G HN 0.331 nan 8.290 nan 0.000 0.547 155 L N 0.898 122.094 121.223 -0.045 0.000 2.093 155 L HA 0.030 4.382 4.340 0.019 0.000 0.208 155 L C 2.889 179.762 176.870 0.004 0.000 1.085 155 L CA 2.384 57.210 54.840 -0.022 0.000 0.755 155 L CB -0.843 41.201 42.059 -0.025 0.000 0.904 155 L HN 0.163 nan 8.230 nan 0.000 0.435 156 T N -0.320 114.234 114.554 0.000 0.000 2.708 156 T HA -0.200 4.162 4.350 0.019 0.000 0.266 156 T C 1.878 176.577 174.700 -0.003 0.000 1.037 156 T CA 1.831 63.932 62.100 0.001 0.000 1.146 156 T CB -0.147 68.717 68.868 -0.006 0.000 0.865 156 T HN 0.346 nan 8.240 nan 0.000 0.435 157 K N 1.291 121.685 120.400 -0.010 0.000 2.057 157 K HA -0.095 4.236 4.320 0.019 0.000 0.207 157 K C 2.837 179.433 176.600 -0.008 0.000 1.049 157 K CA 1.705 57.985 56.287 -0.013 0.000 0.931 157 K CB -0.259 32.231 32.500 -0.016 0.000 0.714 157 K HN 0.432 nan 8.250 nan 0.000 0.440 158 S N 1.172 116.870 115.700 -0.004 0.000 2.383 158 S HA -0.102 4.380 4.470 0.019 0.000 0.227 158 S C 2.063 176.682 174.600 0.031 0.000 1.026 158 S CA 0.857 59.057 58.200 -0.001 0.000 0.981 158 S CB -0.514 62.684 63.200 -0.003 0.000 0.818 158 S HN 0.182 nan 8.310 nan 0.000 0.472 159 I N 2.224 122.833 120.570 0.065 0.000 2.252 159 I HA -0.116 4.065 4.170 0.019 0.000 0.245 159 I C 3.050 179.259 176.117 0.153 0.000 1.102 159 I CA 1.007 62.402 61.300 0.158 0.000 1.385 159 I CB -0.631 37.423 38.000 0.090 0.000 1.064 159 I HN 0.411 nan 8.210 nan 0.000 0.414 160 A N 0.670 123.523 122.820 0.056 0.000 1.883 160 A HA -0.233 4.099 4.320 0.019 0.000 0.217 160 A C 2.241 179.831 177.584 0.009 0.000 1.186 160 A CA 1.644 53.696 52.037 0.024 0.000 0.624 160 A CB -0.805 18.186 19.000 -0.016 0.000 0.822 160 A HN 0.373 nan 8.150 nan 0.000 0.444 161 L N -0.321 120.894 121.223 -0.014 0.000 2.109 161 L HA -0.087 4.265 4.340 0.019 0.000 0.207 161 L C 1.455 178.274 176.870 -0.085 0.000 1.086 161 L CA 2.181 56.994 54.840 -0.045 0.000 0.760 161 L CB -0.468 41.562 42.059 -0.048 0.000 0.910 161 L HN 0.296 nan 8.230 nan 0.000 0.437 162 D N -1.496 118.832 120.400 -0.120 0.000 2.183 162 D HA -0.148 4.504 4.640 0.019 0.000 0.203 162 D C 1.293 177.267 176.300 -0.544 0.000 0.969 162 D CA 1.458 55.252 54.000 -0.342 0.000 0.842 162 D CB -0.004 40.520 40.800 -0.459 0.000 0.957 162 D HN 0.458 nan 8.370 nan 0.000 0.484 163 Y N 0.047 120.322 120.300 -0.042 0.000 2.481 163 Y HA 0.458 5.020 4.550 0.020 0.000 0.247 163 Y C 0.819 176.696 175.900 -0.039 0.000 1.151 163 Y CA -0.544 57.532 58.100 -0.042 0.000 1.238 163 Y CB 0.209 38.640 38.460 -0.047 0.000 1.179 163 Y HN -0.192 nan 8.280 nan 0.000 0.524 164 A N 2.189 125.036 122.820 0.045 0.000 2.445 164 A HA 0.217 4.549 4.320 0.019 0.000 0.242 164 A C -1.118 176.472 177.584 0.010 0.000 1.075 164 A CA -0.795 51.252 52.037 0.016 0.000 0.777 164 A CB -0.046 18.939 19.000 -0.024 0.000 1.013 164 A HN 0.219 nan 8.150 nan 0.000 0.493 165 P HA 0.042 nan 4.420 nan 0.000 0.261 165 P C 1.160 178.480 177.300 0.033 0.000 1.268 165 P CA -0.138 62.977 63.100 0.024 0.000 0.833 165 P CB 0.250 31.971 31.700 0.034 0.000 1.231 166 L N -0.106 121.145 121.223 0.046 0.000 2.046 166 L HA 0.060 4.412 4.340 0.019 0.000 0.208 166 L C 1.086 177.976 176.870 0.032 0.000 1.077 166 L CA 1.461 56.328 54.840 0.045 0.000 0.747 166 L CB -0.712 41.385 42.059 0.063 0.000 0.896 166 L HN 0.070 nan 8.230 nan 0.000 0.432 167 L N -0.521 120.728 121.223 0.044 0.000 2.381 167 L HA 0.409 4.760 4.340 0.019 0.000 0.268 167 L C -0.446 176.426 176.870 0.004 0.000 0.997 167 L CA -0.686 54.157 54.840 0.005 0.000 0.818 167 L CB 1.871 43.909 42.059 -0.035 0.000 1.310 167 L HN -0.045 nan 8.230 nan 0.000 0.416 168 R N 2.924 123.405 120.500 -0.031 0.000 2.668 168 R HA 0.659 5.011 4.340 0.019 0.000 0.279 168 R C -1.499 174.770 176.300 -0.052 0.000 0.976 168 R CA -0.628 55.446 56.100 -0.043 0.000 0.978 168 R CB 1.888 32.149 30.300 -0.066 0.000 1.133 168 R HN 0.670 nan 8.270 nan 0.000 0.484 169 C N 2.587 121.860 119.300 -0.046 0.000 2.516 169 C HA 0.537 5.009 4.460 0.019 0.000 0.338 169 C C -1.386 173.578 174.990 -0.044 0.000 1.132 169 C CA -0.521 58.468 59.018 -0.047 0.000 1.310 169 C CB 0.428 28.152 27.740 -0.028 0.000 1.898 169 C HN 0.851 nan 8.230 nan 0.000 0.452 170 N N 2.438 121.110 118.700 -0.047 0.000 2.571 170 N HA 0.828 5.579 4.740 0.019 0.000 0.273 170 N C -0.976 174.516 175.510 -0.031 0.000 1.340 170 N CA -0.368 52.661 53.050 -0.035 0.000 0.789 170 N CB 2.265 40.731 38.487 -0.036 0.000 1.514 170 N HN 0.887 nan 8.380 nan 0.000 0.499 171 A N 0.191 122.996 122.820 -0.025 0.000 2.384 171 A HA 0.751 5.083 4.320 0.019 0.000 0.312 171 A C -0.969 176.586 177.584 -0.049 0.000 1.113 171 A CA -0.533 51.483 52.037 -0.035 0.000 0.779 171 A CB 1.271 20.244 19.000 -0.046 0.000 1.307 171 A HN 0.298 nan 8.150 nan 0.000 0.436 172 V N 0.036 119.912 119.914 -0.064 0.000 2.495 172 V HA 0.339 4.471 4.120 0.019 0.000 0.298 172 V C -0.696 175.295 176.094 -0.170 0.000 1.031 172 V CA -0.444 61.806 62.300 -0.083 0.000 0.871 172 V CB 1.380 33.186 31.823 -0.029 0.000 0.988 172 V HN 0.936 nan 8.190 nan 0.000 0.432 173 c N 7.237 125.646 118.600 -0.317 0.000 2.288 173 c HA 0.439 5.021 4.570 0.019 0.000 0.328 173 c C -2.375 171.535 174.090 -0.300 0.000 1.071 173 c CA -1.381 54.650 56.329 -0.496 0.000 1.594 173 c CB -0.074 41.650 42.510 -1.309 0.000 1.700 173 c HN 0.629 nan 8.230 nan 0.000 0.436 174 P HA 0.429 nan 4.420 nan 0.000 0.281 174 P C -0.088 177.223 177.300 0.017 0.000 1.249 174 P CA 0.173 63.258 63.100 -0.026 0.000 0.810 174 P CB 1.034 32.734 31.700 0.000 0.000 1.008 175 A N 2.108 124.976 122.820 0.080 0.000 3.623 175 A HA 0.485 4.817 4.320 0.019 0.000 0.157 175 A C -0.082 177.578 177.584 0.127 0.000 1.850 175 A CA -0.008 52.112 52.037 0.137 0.000 1.186 175 A CB -1.018 18.135 19.000 0.255 0.000 1.824 175 A HN 0.465 nan 8.150 nan 0.000 0.710 176 T N 1.924 116.616 114.554 0.229 0.000 2.799 176 T HA 0.443 4.805 4.350 0.019 0.000 0.296 176 T C -0.227 174.469 174.700 -0.007 0.000 0.947 176 T CA 0.482 62.619 62.100 0.061 0.000 1.141 176 T CB -0.331 68.573 68.868 0.059 0.000 0.891 176 T HN 0.291 nan 8.240 nan 0.000 0.533 177 I N 2.436 123.014 120.570 0.013 0.000 2.646 177 I HA 0.261 4.443 4.170 0.019 0.000 0.299 177 I C 0.383 176.518 176.117 0.030 0.000 1.036 177 I CA -1.219 60.087 61.300 0.010 0.000 1.074 177 I CB 1.786 39.798 38.000 0.021 0.000 1.258 177 I HN 0.541 nan 8.210 nan 0.000 0.430 178 D N 4.987 125.401 120.400 0.023 0.000 2.398 178 D HA 0.112 4.764 4.640 0.019 0.000 0.250 178 D C -0.173 176.153 176.300 0.042 0.000 1.287 178 D CA 0.383 54.404 54.000 0.036 0.000 0.992 178 D CB 0.282 41.093 40.800 0.019 0.000 1.071 178 D HN 0.727 nan 8.370 nan 0.000 0.514 179 T N 0.488 115.076 114.554 0.056 0.000 2.887 179 T HA 0.474 4.835 4.350 0.019 0.000 0.292 179 T C -2.159 172.580 174.700 0.064 0.000 1.087 179 T CA -1.614 60.519 62.100 0.056 0.000 1.009 179 T CB 1.998 70.898 68.868 0.054 0.000 1.203 179 T HN -0.169 nan 8.240 nan 0.000 0.518 180 P HA 0.005 nan 4.420 nan 0.000 0.217 180 P C 1.782 179.126 177.300 0.074 0.000 1.150 180 P CA 0.405 63.543 63.100 0.063 0.000 0.832 180 P CB 0.033 31.769 31.700 0.061 0.000 0.787 181 L N -0.810 120.456 121.223 0.071 0.000 2.012 181 L HA -0.127 4.224 4.340 0.019 0.000 0.210 181 L C 2.284 179.210 176.870 0.094 0.000 1.073 181 L CA 1.903 56.786 54.840 0.072 0.000 0.748 181 L CB -1.553 40.537 42.059 0.052 0.000 0.891 181 L HN -0.074 nan 8.230 nan 0.000 0.431 182 V N -0.323 119.651 119.914 0.101 0.000 2.490 182 V HA -0.216 3.916 4.120 0.019 0.000 0.250 182 V C 2.733 178.963 176.094 0.226 0.000 1.061 182 V CA 1.122 63.517 62.300 0.159 0.000 1.064 182 V CB -0.522 31.392 31.823 0.151 0.000 0.670 182 V HN 0.407 nan 8.190 nan 0.000 0.461 183 R N 0.339 120.927 120.500 0.146 0.000 2.075 183 R HA -0.131 4.220 4.340 0.019 0.000 0.232 183 R C 2.299 178.665 176.300 0.111 0.000 1.126 183 R CA 1.352 57.520 56.100 0.112 0.000 0.963 183 R CB -0.587 29.756 30.300 0.072 0.000 0.858 183 R HN 0.476 nan 8.270 nan 0.000 0.435 184 K N 0.703 121.171 120.400 0.113 0.000 2.057 184 K HA -0.068 4.263 4.320 0.019 0.000 0.207 184 K C 1.992 178.682 176.600 0.150 0.000 1.049 184 K CA 1.318 57.671 56.287 0.111 0.000 0.931 184 K CB -0.033 32.528 32.500 0.103 0.000 0.714 184 K HN 0.098 nan 8.250 nan 0.000 0.440 185 A N 1.249 124.191 122.820 0.203 0.000 1.883 185 A HA -0.150 4.182 4.320 0.019 0.000 0.217 185 A C 2.350 180.099 177.584 0.275 0.000 1.186 185 A CA 2.060 54.251 52.037 0.256 0.000 0.624 185 A CB -0.835 18.322 19.000 0.263 0.000 0.822 185 A HN 0.491 nan 8.150 nan 0.000 0.444 186 A N -0.355 122.646 122.820 0.302 0.000 1.877 186 A HA -0.207 4.124 4.320 0.019 0.000 0.216 186 A C 2.038 179.625 177.584 0.005 0.000 1.186 186 A CA 1.981 54.052 52.037 0.057 0.000 0.620 186 A CB -0.665 18.254 19.000 -0.134 0.000 0.822 186 A HN 0.691 nan 8.150 nan 0.000 0.443 187 E N -0.066 120.154 120.200 0.032 0.000 2.058 187 E HA -0.187 4.175 4.350 0.019 0.000 0.194 187 E C 1.735 178.351 176.600 0.027 0.000 0.997 187 E CA 1.279 57.691 56.400 0.019 0.000 0.801 187 E CB -0.303 29.417 29.700 0.034 0.000 0.746 187 E HN 0.599 nan 8.360 nan 0.000 0.450 188 L N 0.323 121.579 121.223 0.055 0.000 2.450 188 L HA -0.130 4.221 4.340 0.019 0.000 0.224 188 L C 2.351 179.231 176.870 0.017 0.000 1.149 188 L CA 0.968 55.839 54.840 0.051 0.000 0.816 188 L CB -0.180 41.933 42.059 0.091 0.000 0.932 188 L HN 0.280 nan 8.230 nan 0.000 0.449 189 E N -0.618 119.586 120.200 0.006 0.000 2.306 189 E HA -0.040 4.322 4.350 0.019 0.000 0.201 189 E C 1.555 178.140 176.600 -0.026 0.000 0.874 189 E CA 0.588 56.981 56.400 -0.012 0.000 0.972 189 E CB 0.657 30.358 29.700 0.003 0.000 0.957 189 E HN 0.290 nan 8.360 nan 0.000 0.492 190 V N -2.339 117.550 119.914 -0.042 0.000 3.427 190 V HA 0.547 4.679 4.120 0.019 0.000 0.305 190 V C 0.473 176.547 176.094 -0.034 0.000 1.412 190 V CA 0.277 62.547 62.300 -0.051 0.000 1.086 190 V CB -0.021 31.748 31.823 -0.091 0.000 0.964 190 V HN 0.285 nan 8.190 nan 0.000 0.439 191 G N 1.372 110.161 108.800 -0.018 0.000 2.685 191 G HA2 -0.132 3.839 3.960 0.019 0.000 0.387 191 G HA3 -0.132 3.839 3.960 0.019 0.000 0.387 191 G C 0.432 175.327 174.900 -0.008 0.000 1.324 191 G CA 0.230 45.324 45.100 -0.009 0.000 0.878 191 G HN 1.433 nan 8.290 nan 0.000 0.527 192 S N -0.832 114.866 115.700 -0.002 0.000 2.562 192 S HA 0.136 4.618 4.470 0.019 0.000 0.221 192 S C 0.747 175.343 174.600 -0.006 0.000 0.975 192 S CA 1.241 59.441 58.200 0.000 0.000 0.918 192 S CB 0.216 63.419 63.200 0.005 0.000 0.772 192 S HN 0.930 nan 8.310 nan 0.000 0.531 193 D N 4.250 124.642 120.400 -0.013 0.000 2.356 193 D HA 0.075 4.727 4.640 0.019 0.000 0.272 193 D C -1.130 175.157 176.300 -0.022 0.000 1.337 193 D CA -1.650 52.340 54.000 -0.016 0.000 0.970 193 D CB 1.201 41.989 40.800 -0.020 0.000 1.092 193 D HN 0.166 nan 8.370 nan 0.000 0.516 194 P HA -0.181 nan 4.420 nan 0.000 0.223 194 P C 1.181 178.464 177.300 -0.028 0.000 1.144 194 P CA 0.798 63.886 63.100 -0.019 0.000 0.783 194 P CB 0.300 31.994 31.700 -0.010 0.000 0.771 195 M N -0.973 118.611 119.600 -0.028 0.000 2.334 195 M HA 0.071 4.562 4.480 0.019 0.000 0.266 195 M C 2.348 178.621 176.300 -0.046 0.000 1.082 195 M CA 1.392 56.673 55.300 -0.031 0.000 1.141 195 M CB -0.842 31.744 32.600 -0.024 0.000 1.380 195 M HN -0.183 nan 8.290 nan 0.000 0.440 196 R N -0.194 120.276 120.500 -0.050 0.000 2.090 196 R HA 0.054 4.405 4.340 0.019 0.000 0.228 196 R C 2.102 178.341 176.300 -0.101 0.000 1.110 196 R CA 1.138 57.198 56.100 -0.067 0.000 0.973 196 R CB -0.474 29.791 30.300 -0.059 0.000 0.869 196 R HN 0.316 nan 8.270 nan 0.000 0.440 197 I N 0.751 121.266 120.570 -0.092 0.000 2.335 197 I HA -0.259 3.923 4.170 0.019 0.000 0.251 197 I C 2.353 178.386 176.117 -0.141 0.000 1.129 197 I CA 1.212 62.439 61.300 -0.121 0.000 1.402 197 I CB -0.169 37.790 38.000 -0.069 0.000 1.069 197 I HN 0.163 nan 8.210 nan 0.000 0.424 198 E N 1.513 121.656 120.200 -0.095 0.000 2.107 198 E HA -0.237 4.124 4.350 0.019 0.000 0.191 198 E C 2.094 178.633 176.600 -0.101 0.000 0.982 198 E CA 1.350 57.700 56.400 -0.082 0.000 0.809 198 E CB -0.088 29.583 29.700 -0.048 0.000 0.756 198 E HN 0.286 nan 8.360 nan 0.000 0.459 199 K N -0.072 120.266 120.400 -0.104 0.000 2.155 199 K HA -0.162 4.170 4.320 0.019 0.000 0.203 199 K C 1.968 178.465 176.600 -0.171 0.000 1.052 199 K CA 1.237 57.467 56.287 -0.096 0.000 0.948 199 K CB -0.026 32.428 32.500 -0.076 0.000 0.728 199 K HN -0.108 nan 8.250 nan 0.000 0.448 200 K N 1.231 121.465 120.400 -0.276 0.000 2.001 200 K HA -0.056 4.276 4.320 0.019 0.000 0.208 200 K C 1.878 178.045 176.600 -0.721 0.000 1.048 200 K CA 1.251 57.225 56.287 -0.522 0.000 0.932 200 K CB -0.248 31.891 32.500 -0.603 0.000 0.715 200 K HN 0.087 nan 8.250 nan 0.000 0.437 201 I N 0.947 121.213 120.570 -0.507 0.000 2.264 201 I HA -0.230 3.951 4.170 0.019 0.000 0.248 201 I C 2.345 178.397 176.117 -0.108 0.000 1.111 201 I CA 1.453 62.599 61.300 -0.256 0.000 1.382 201 I CB -1.343 36.609 38.000 -0.080 0.000 1.060 201 I HN 0.278 nan 8.210 nan 0.000 0.418 202 S N 0.214 115.838 115.700 -0.126 0.000 2.368 202 S HA -0.230 4.251 4.470 0.019 0.000 0.224 202 S C 2.033 176.637 174.600 0.006 0.000 1.029 202 S CA 1.608 59.758 58.200 -0.083 0.000 0.988 202 S CB -0.171 63.025 63.200 -0.007 0.000 0.838 202 S HN 0.537 nan 8.310 nan 0.000 0.462 203 E N -0.639 119.567 120.200 0.009 0.000 2.077 203 E HA -0.183 4.179 4.350 0.019 0.000 0.193 203 E C 1.723 178.463 176.600 0.233 0.000 0.989 203 E CA 1.444 57.909 56.400 0.108 0.000 0.800 203 E CB -0.278 29.398 29.700 -0.040 0.000 0.746 203 E HN 0.668 nan 8.360 nan 0.000 0.452 204 W N 0.568 121.914 121.300 0.077 0.000 2.355 204 W HA 0.016 4.678 4.660 0.004 0.000 0.309 204 W C 2.479 179.098 176.519 0.166 0.000 1.206 204 W CA 1.181 58.599 57.345 0.121 0.000 1.284 204 W CB -1.394 28.122 29.460 0.094 0.000 1.145 204 W HN 0.264 nan 8.180 nan 0.000 0.502 205 G N -0.380 108.540 108.800 0.201 0.000 2.469 205 G HA2 -0.265 3.706 3.960 0.019 0.000 0.219 205 G HA3 -0.265 3.706 3.960 0.019 0.000 0.219 205 G C 1.322 176.241 174.900 0.031 0.000 1.150 205 G CA 1.294 46.368 45.100 -0.043 0.000 0.763 205 G HN 0.305 nan 8.290 nan 0.000 0.561 206 H N 0.562 119.734 119.070 0.171 0.000 2.546 206 H HA 0.057 4.628 4.556 0.024 0.000 0.277 206 H C 2.136 177.560 175.328 0.160 0.000 1.004 206 H CA 1.001 57.130 56.048 0.136 0.000 1.231 206 H CB 0.305 30.119 29.762 0.086 0.000 1.382 206 H HN 0.387 nan 8.280 nan 0.000 0.580 207 E N 0.649 121.040 120.200 0.318 0.000 2.299 207 E HA -0.033 4.329 4.350 0.019 0.000 0.193 207 E C 0.066 176.736 176.600 0.116 0.000 0.998 207 E CA 0.239 56.757 56.400 0.195 0.000 0.851 207 E CB 0.010 29.805 29.700 0.160 0.000 0.795 207 E HN 0.561 nan 8.360 nan 0.000 0.492 208 H N 0.450 119.571 119.070 0.085 0.000 2.610 208 H HA 0.094 4.665 4.556 0.025 0.000 0.336 208 H C -1.532 173.831 175.328 0.059 0.000 1.087 208 H CA -1.884 54.200 56.048 0.059 0.000 1.405 208 H CB 0.702 30.492 29.762 0.046 0.000 1.460 208 H HN -0.169 nan 8.280 nan 0.000 0.538 209 P HA -0.187 nan 4.420 nan 0.000 0.217 209 P C 1.206 178.568 177.300 0.103 0.000 1.148 209 P CA 1.274 64.433 63.100 0.099 0.000 0.828 209 P CB 0.245 31.984 31.700 0.064 0.000 0.783 210 M N -1.574 118.095 119.600 0.116 0.000 2.686 210 M HA -0.030 4.462 4.480 0.019 0.000 0.246 210 M C 0.480 176.818 176.300 0.064 0.000 1.096 210 M CA 1.125 56.472 55.300 0.077 0.000 1.076 210 M CB -1.157 31.480 32.600 0.061 0.000 1.504 210 M HN 0.031 nan 8.290 nan 0.000 0.524 211 Q N 0.298 120.155 119.800 0.095 0.000 2.481 211 Q HA -0.206 4.146 4.340 0.019 0.000 0.258 211 Q C -0.155 175.797 176.000 -0.080 0.000 0.961 211 Q CA 1.172 57.019 55.803 0.074 0.000 1.121 211 Q CB -1.876 26.938 28.738 0.126 0.000 1.503 211 Q HN 0.825 nan 8.270 nan 0.000 0.544 212 R N -1.449 118.995 120.500 -0.093 0.000 2.712 212 R HA 0.738 5.090 4.340 0.019 0.000 0.272 212 R C 0.020 176.174 176.300 -0.244 0.000 1.032 212 R CA -0.814 55.187 56.100 -0.165 0.000 0.874 212 R CB 0.848 31.086 30.300 -0.104 0.000 1.256 212 R HN 0.078 nan 8.270 nan 0.000 0.468 213 I N -0.623 119.803 120.570 -0.239 0.000 2.970 213 I HA 0.657 4.838 4.170 0.019 0.000 0.310 213 I C 0.481 176.496 176.117 -0.169 0.000 1.010 213 I CA -0.712 60.402 61.300 -0.311 0.000 1.228 213 I CB 1.029 38.937 38.000 -0.153 0.000 1.433 213 I HN 0.717 nan 8.210 nan 0.000 0.573 214 G N 2.071 110.793 108.800 -0.130 0.000 2.537 214 G HA2 0.412 4.384 3.960 0.019 0.000 0.273 214 G HA3 0.412 4.384 3.960 0.019 0.000 0.273 214 G C -0.744 174.140 174.900 -0.026 0.000 1.189 214 G CA -0.874 44.194 45.100 -0.053 0.000 0.881 214 G HN 0.712 nan 8.290 nan 0.000 0.535 215 K N 1.295 121.689 120.400 -0.011 0.000 2.123 215 K HA 0.276 4.608 4.320 0.019 0.000 0.259 215 K C -1.778 174.827 176.600 0.009 0.000 0.960 215 K CA -1.668 54.619 56.287 0.000 0.000 0.872 215 K CB 2.520 35.020 32.500 -0.000 0.000 1.079 215 K HN 0.077 nan 8.250 nan 0.000 0.440 216 P HA -0.201 nan 4.420 nan 0.000 0.216 216 P C 0.572 177.884 177.300 0.019 0.000 1.150 216 P CA 1.376 64.489 63.100 0.022 0.000 0.843 216 P CB 0.291 32.007 31.700 0.028 0.000 0.787 217 Q N -0.290 119.519 119.800 0.016 0.000 2.170 217 Q HA -0.166 4.185 4.340 0.019 0.000 0.203 217 Q C 1.944 177.950 176.000 0.011 0.000 0.976 217 Q CA 1.355 57.166 55.803 0.012 0.000 0.858 217 Q CB -0.815 27.929 28.738 0.009 0.000 0.907 217 Q HN 0.447 nan 8.270 nan 0.000 0.433 218 E N -0.334 119.872 120.200 0.011 0.000 2.208 218 E HA -0.093 4.269 4.350 0.019 0.000 0.193 218 E C 1.782 178.393 176.600 0.019 0.000 0.988 218 E CA 0.957 57.364 56.400 0.013 0.000 0.828 218 E CB 0.141 29.847 29.700 0.009 0.000 0.763 218 E HN 0.151 nan 8.360 nan 0.000 0.478 219 V N 1.188 121.114 119.914 0.019 0.000 2.488 219 V HA -0.166 3.966 4.120 0.019 0.000 0.246 219 V C 2.283 178.392 176.094 0.025 0.000 1.046 219 V CA 1.607 63.920 62.300 0.022 0.000 1.053 219 V CB -0.430 31.406 31.823 0.021 0.000 0.679 219 V HN 0.279 nan 8.190 nan 0.000 0.458 220 A N -0.421 122.410 122.820 0.019 0.000 1.972 220 A HA -0.192 4.139 4.320 0.019 0.000 0.219 220 A C 2.480 180.059 177.584 -0.009 0.000 1.169 220 A CA 2.124 54.164 52.037 0.006 0.000 0.635 220 A CB -0.585 18.413 19.000 -0.004 0.000 0.810 220 A HN 0.490 nan 8.150 nan 0.000 0.446 221 S N -0.238 115.474 115.700 0.020 0.000 2.368 221 S HA -0.049 4.433 4.470 0.019 0.000 0.225 221 S C 2.313 176.972 174.600 0.100 0.000 1.030 221 S CA 1.194 59.431 58.200 0.062 0.000 0.999 221 S CB -0.418 62.813 63.200 0.053 0.000 0.844 221 S HN 0.800 nan 8.310 nan 0.000 0.459 222 A N 0.957 123.823 122.820 0.076 0.000 1.930 222 A HA -0.028 4.304 4.320 0.019 0.000 0.217 222 A C 2.312 179.962 177.584 0.110 0.000 1.175 222 A CA 1.376 53.480 52.037 0.112 0.000 0.627 222 A CB -0.795 18.249 19.000 0.074 0.000 0.815 222 A HN 0.347 nan 8.150 nan 0.000 0.443 223 V N -0.154 119.792 119.914 0.054 0.000 2.358 223 V HA -0.229 3.903 4.120 0.019 0.000 0.246 223 V C 3.053 179.143 176.094 -0.007 0.000 1.047 223 V CA 1.885 64.216 62.300 0.051 0.000 1.035 223 V CB -1.229 30.655 31.823 0.101 0.000 0.658 223 V HN 0.606 nan 8.190 nan 0.000 0.452 224 A N -0.377 122.352 122.820 -0.151 0.000 1.902 224 A HA -0.246 4.086 4.320 0.019 0.000 0.217 224 A C 2.141 179.406 177.584 -0.533 0.000 1.181 224 A CA 2.064 53.867 52.037 -0.391 0.000 0.623 224 A CB -0.738 18.087 19.000 -0.291 0.000 0.818 224 A HN 0.566 nan 8.150 nan 0.000 0.443 225 F N 0.605 120.245 119.950 -0.516 0.000 2.069 225 F HA -0.169 4.369 4.527 0.019 0.000 0.298 225 F C 1.872 177.424 175.800 -0.414 0.000 1.113 225 F CA 1.925 59.532 58.000 -0.653 0.000 1.214 225 F CB -0.203 38.703 39.000 -0.156 0.000 0.978 225 F HN 0.136 nan 8.300 nan 0.000 0.474 226 L N 0.106 121.098 121.223 -0.385 0.000 2.191 226 L HA -0.161 4.191 4.340 0.019 0.000 0.212 226 L C 2.623 179.305 176.870 -0.314 0.000 1.103 226 L CA 0.944 55.554 54.840 -0.385 0.000 0.769 226 L CB -0.951 41.044 42.059 -0.107 0.000 0.908 226 L HN 0.318 nan 8.230 nan 0.000 0.438 227 A N -0.635 122.047 122.820 -0.230 0.000 2.123 227 A HA 0.015 4.347 4.320 0.019 0.000 0.214 227 A C 1.486 178.963 177.584 -0.178 0.000 1.152 227 A CA 0.648 52.619 52.037 -0.111 0.000 0.728 227 A CB -0.224 18.863 19.000 0.144 0.000 0.814 227 A HN 0.440 nan 8.150 nan 0.000 0.464 228 S N -1.374 114.101 115.700 -0.375 0.000 2.681 228 S HA 0.388 4.870 4.470 0.019 0.000 0.270 228 S C 0.868 175.314 174.600 -0.257 0.000 1.209 228 S CA -0.664 57.340 58.200 -0.325 0.000 0.988 228 S CB 0.621 63.490 63.200 -0.552 0.000 1.006 228 S HN 0.240 nan 8.310 nan 0.000 0.558 229 R N 0.817 121.245 120.500 -0.119 0.000 2.285 229 R HA 0.053 4.405 4.340 0.019 0.000 0.213 229 R C 1.599 177.858 176.300 -0.069 0.000 1.068 229 R CA 0.668 56.729 56.100 -0.065 0.000 1.004 229 R CB -0.872 29.429 30.300 0.002 0.000 0.873 229 R HN 0.724 nan 8.270 nan 0.000 0.467 230 E N 0.249 120.391 120.200 -0.096 0.000 2.338 230 E HA -0.071 4.290 4.350 0.019 0.000 0.197 230 E C 0.731 177.215 176.600 -0.193 0.000 1.007 230 E CA 0.893 57.286 56.400 -0.011 0.000 0.849 230 E CB 0.150 29.979 29.700 0.215 0.000 0.774 230 E HN 0.182 nan 8.360 nan 0.000 0.506 231 A N 1.129 123.677 122.820 -0.453 0.000 2.610 231 A HA 0.126 4.458 4.320 0.019 0.000 0.286 231 A C 1.834 179.317 177.584 -0.169 0.000 1.306 231 A CA 0.234 51.998 52.037 -0.454 0.000 0.942 231 A CB -0.192 18.331 19.000 -0.796 0.000 1.112 231 A HN 0.145 nan 8.150 nan 0.000 0.527 232 S N -0.883 114.779 115.700 -0.063 0.000 2.420 232 S HA -0.169 4.313 4.470 0.019 0.000 0.237 232 S C 1.059 175.737 174.600 0.130 0.000 1.023 232 S CA 1.454 59.666 58.200 0.022 0.000 0.991 232 S CB -0.543 62.685 63.200 0.047 0.000 0.792 232 S HN 0.581 nan 8.310 nan 0.000 0.488 233 F N 1.244 121.173 119.950 -0.036 0.000 2.684 233 F HA 0.530 5.069 4.527 0.019 0.000 0.298 233 F C -0.261 175.533 175.800 -0.011 0.000 1.120 233 F CA -0.902 57.089 58.000 -0.014 0.000 1.332 233 F CB 0.432 39.435 39.000 0.005 0.000 0.986 233 F HN 0.047 nan 8.300 nan 0.000 0.524 234 I N 0.724 121.273 120.570 -0.035 0.000 2.355 234 I HA 0.331 4.513 4.170 0.019 0.000 0.288 234 I C -0.140 175.909 176.117 -0.114 0.000 0.999 234 I CA -0.312 60.943 61.300 -0.075 0.000 1.163 234 I CB 1.696 39.682 38.000 -0.024 0.000 1.316 234 I HN -0.128 nan 8.210 nan 0.000 0.454 235 T N 3.408 117.882 114.554 -0.134 0.000 3.012 235 T HA 0.530 4.892 4.350 0.019 0.000 0.330 235 T C 0.343 174.991 174.700 -0.085 0.000 1.321 235 T CA 0.371 62.407 62.100 -0.106 0.000 1.067 235 T CB 1.503 70.300 68.868 -0.118 0.000 1.235 235 T HN 0.962 nan 8.240 nan 0.000 0.479 236 G N 2.155 110.922 108.800 -0.054 0.000 2.159 236 G HA2 -0.194 3.777 3.960 0.019 0.000 0.256 236 G HA3 -0.194 3.777 3.960 0.019 0.000 0.256 236 G C 0.337 175.224 174.900 -0.021 0.000 0.977 236 G CA 0.687 45.764 45.100 -0.038 0.000 0.652 236 G HN 1.000 nan 8.290 nan 0.000 0.531 237 T N -1.087 113.460 114.554 -0.012 0.000 2.937 237 T HA 0.592 4.954 4.350 0.019 0.000 0.283 237 T C -0.022 174.695 174.700 0.030 0.000 1.012 237 T CA 0.186 62.297 62.100 0.018 0.000 0.997 237 T CB 1.649 70.537 68.868 0.032 0.000 1.136 237 T HN 0.734 nan 8.240 nan 0.000 0.551 238 c N 3.334 121.976 118.600 0.071 0.000 2.345 238 c HA 0.739 5.321 4.570 0.019 0.000 0.323 238 c C -0.600 173.564 174.090 0.122 0.000 1.276 238 c CA -0.985 55.369 56.329 0.042 0.000 1.543 238 c CB -0.176 42.317 42.510 -0.028 0.000 2.211 238 c HN 0.808 nan 8.230 nan 0.000 0.493 239 L N 7.098 128.359 121.223 0.063 0.000 2.261 239 L HA 0.448 4.800 4.340 0.019 0.000 0.289 239 L C -0.864 176.047 176.870 0.068 0.000 1.059 239 L CA 0.049 54.960 54.840 0.119 0.000 0.816 239 L CB -0.024 42.102 42.059 0.111 0.000 1.191 239 L HN 0.691 nan 8.230 nan 0.000 0.431 240 Y N 4.291 124.601 120.300 0.016 0.000 2.436 240 Y HA 0.313 4.875 4.550 0.020 0.000 0.336 240 Y C 0.475 176.388 175.900 0.021 0.000 1.049 240 Y CA -0.243 57.865 58.100 0.014 0.000 1.294 240 Y CB 1.031 39.494 38.460 0.005 0.000 1.179 240 Y HN 0.303 nan 8.280 nan 0.000 0.520 241 V N 4.274 124.234 119.914 0.077 0.000 2.233 241 V HA 0.104 4.236 4.120 0.019 0.000 0.261 241 V C -0.402 175.749 176.094 0.095 0.000 1.076 241 V CA -0.465 61.878 62.300 0.071 0.000 1.001 241 V CB 0.226 32.069 31.823 0.033 0.000 1.206 241 V HN 0.859 nan 8.190 nan 0.000 0.468 242 D N 1.096 121.583 120.400 0.145 0.000 2.563 242 D HA 0.180 4.831 4.640 0.019 0.000 0.237 242 D C 1.425 177.854 176.300 0.216 0.000 1.282 242 D CA 0.221 54.332 54.000 0.184 0.000 0.816 242 D CB 0.525 41.447 40.800 0.204 0.000 1.066 242 D HN 0.482 nan 8.370 nan 0.000 0.501 243 G N 0.324 109.218 108.800 0.156 0.000 2.269 243 G HA2 -0.128 3.844 3.960 0.019 0.000 0.277 243 G HA3 -0.128 3.844 3.960 0.019 0.000 0.277 243 G C 1.264 176.241 174.900 0.128 0.000 1.008 243 G CA 0.749 45.936 45.100 0.146 0.000 0.774 243 G HN 1.486 nan 8.290 nan 0.000 0.511 244 G N -1.937 106.921 108.800 0.096 0.000 2.175 244 G HA2 -0.157 3.814 3.960 0.019 0.000 0.244 244 G HA3 -0.157 3.814 3.960 0.019 0.000 0.244 244 G C 1.128 176.039 174.900 0.018 0.000 0.982 244 G CA 0.912 46.043 45.100 0.051 0.000 0.641 244 G HN 1.428 nan 8.290 nan 0.000 0.527 245 L N 2.183 123.410 121.223 0.006 0.000 2.013 245 L HA -0.049 4.303 4.340 0.019 0.000 0.212 245 L C 2.998 179.833 176.870 -0.058 0.000 1.073 245 L CA 3.455 58.235 54.840 -0.100 0.000 0.753 245 L CB -0.545 41.373 42.059 -0.235 0.000 0.890 245 L HN 0.821 nan 8.230 nan 0.000 0.432 246 S N -0.893 114.796 115.700 -0.017 0.000 2.507 246 S HA -0.093 4.388 4.470 0.019 0.000 0.235 246 S C 1.512 176.068 174.600 -0.073 0.000 0.988 246 S CA 0.890 59.064 58.200 -0.043 0.000 0.944 246 S CB -0.859 62.292 63.200 -0.081 0.000 0.762 246 S HN 0.550 nan 8.310 nan 0.000 0.526 247 I N -1.552 118.983 120.570 -0.059 0.000 4.018 247 I HA 0.450 4.632 4.170 0.019 0.000 0.337 247 I C 0.466 176.563 176.117 -0.033 0.000 1.327 247 I CA -0.659 60.608 61.300 -0.054 0.000 1.100 247 I CB -0.032 37.936 38.000 -0.053 0.000 1.025 247 I HN 0.042 nan 8.210 nan 0.000 0.396 248 R N 2.384 122.867 120.500 -0.029 0.000 2.229 248 R HA 0.759 5.110 4.340 0.019 0.000 0.332 248 R C -0.481 175.809 176.300 -0.017 0.000 0.989 248 R CA -0.396 55.693 56.100 -0.019 0.000 0.842 248 R CB 0.923 31.214 30.300 -0.015 0.000 1.119 248 R HN 0.341 nan 8.270 nan 0.000 0.456 249 A N 5.704 128.519 122.820 -0.010 0.000 2.363 249 A HA 0.343 4.675 4.320 0.019 0.000 0.270 249 A C -1.809 175.775 177.584 0.000 0.000 1.121 249 A CA -1.468 50.566 52.037 -0.006 0.000 0.800 249 A CB 0.441 19.438 19.000 -0.004 0.000 1.052 249 A HN 0.737 nan 8.150 nan 0.000 0.493 250 P HA 0.144 nan 4.420 nan 0.000 0.246 250 P C -0.747 176.560 177.300 0.011 0.000 1.686 250 P CA 0.316 63.422 63.100 0.010 0.000 0.867 250 P CB -0.363 31.344 31.700 0.012 0.000 1.733 251 I N 0.658 121.233 120.570 0.008 0.000 2.382 251 I HA 0.132 4.314 4.170 0.019 0.000 0.286 251 I C 1.128 177.249 176.117 0.008 0.000 1.002 251 I CA -1.011 60.293 61.300 0.008 0.000 1.135 251 I CB 1.519 39.522 38.000 0.005 0.000 1.288 251 I HN 0.006 nan 8.210 nan 0.000 0.448 252 S N 4.960 120.665 115.700 0.008 0.000 2.584 252 S HA 0.585 5.067 4.470 0.019 0.000 0.270 252 S C 0.289 174.892 174.600 0.006 0.000 1.346 252 S CA -0.370 57.835 58.200 0.008 0.000 1.018 252 S CB 0.961 64.165 63.200 0.007 0.000 0.899 252 S HN 0.742 nan 8.310 nan 0.000 0.542 253 T N -1.722 112.835 114.554 0.006 0.000 2.883 253 T HA 0.668 5.030 4.350 0.019 0.000 0.296 253 T C -3.231 171.471 174.700 0.004 0.000 1.117 253 T CA -1.636 60.467 62.100 0.004 0.000 1.006 253 T CB 0.058 68.928 68.868 0.004 0.000 1.191 253 T HN 0.506 nan 8.240 nan 0.000 0.508 254 P HA 0.468 nan 4.420 nan 0.000 0.264 254 P C -0.452 176.850 177.300 0.003 0.000 1.193 254 P CA -0.028 63.074 63.100 0.003 0.000 0.763 254 P CB 0.541 32.242 31.700 0.002 0.000 0.810 255 E N 0.000 120.202 120.200 0.003 0.000 2.725 255 E HA 0.000 4.362 4.350 0.019 0.000 0.291 255 E CA 0.000 56.402 56.400 0.003 0.000 0.976 255 E CB 0.000 29.702 29.700 0.003 0.000 0.812 255 E HN 0.000 nan 8.360 nan 0.000 0.440