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 2htb_1_C DATA FIRST_RESID 0 DATA SEQUENCE HMINKIFALP VIEQLTPVLS RRQLDDLDLI VVDHPQVKAS FALQGAHLLS DATA SEQUENCE WKPVGEEEVL WLSNNTPFKT GVALRGGVPI CWPWFGPAAQ QGLPSHGFAR DATA SEQUENCE NLPWALKAHN EDDNGVMLTF ELQSSEATRK YWPHDFTLLA RFKVGKTCEI DATA SEQUENCE ELEAHGEFAT TSALHSYFNV GDIANVKVSG LGDRFIDKVN DAKEGVLTDG DATA SEQUENCE IQTFPDRTDR VYLNPEACSV IHDATLNRTI DVVHHHHLNV VGWNPGPALS DATA SEQUENCE VSMGDMPDDG YKTFVCVETV YATAPQQATE EKPSRLAQTI CVAKR 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 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.285 175.328 -0.073 0.000 0.993 0 H CA 0.000 56.000 56.048 -0.080 0.000 1.023 0 H CB 0.000 29.719 29.762 -0.072 0.000 1.292 1 M N 1.697 121.238 119.600 -0.099 0.000 2.267 1 M HA 0.090 4.570 4.480 -0.000 0.000 0.263 1 M C 1.747 178.019 176.300 -0.047 0.000 1.063 1 M CA 1.795 57.047 55.300 -0.080 0.000 1.090 1 M CB -0.912 31.636 32.600 -0.087 0.000 1.392 1 M HN 0.460 nan 8.290 nan 0.000 0.422 2 I N 0.291 120.842 120.570 -0.031 0.000 2.151 2 I HA -0.390 3.780 4.170 -0.000 0.000 0.243 2 I C 1.895 178.111 176.117 0.165 0.000 1.080 2 I CA 2.051 63.396 61.300 0.075 0.000 1.339 2 I CB -0.779 37.249 38.000 0.047 0.000 1.039 2 I HN 0.459 nan 8.210 nan 0.000 0.409 3 N N 0.392 119.130 118.700 0.062 0.000 2.166 3 N HA -0.247 4.493 4.740 -0.000 0.000 0.186 3 N C 1.851 177.402 175.510 0.068 0.000 1.019 3 N CA 1.063 54.154 53.050 0.068 0.000 0.856 3 N CB -0.111 38.374 38.487 -0.003 0.000 0.993 3 N HN 0.287 nan 8.380 nan 0.000 0.426 4 K N 1.366 121.766 120.400 0.001 0.000 2.032 4 K HA -0.134 4.186 4.320 -0.000 0.000 0.209 4 K C 1.805 178.359 176.600 -0.076 0.000 1.048 4 K CA 1.141 57.397 56.287 -0.052 0.000 0.927 4 K CB -0.107 32.334 32.500 -0.097 0.000 0.712 4 K HN 0.107 nan 8.250 nan 0.000 0.441 5 I N 0.145 120.665 120.570 -0.083 0.000 2.091 5 I HA -0.292 3.878 4.170 -0.000 0.000 0.239 5 I C 1.835 177.826 176.117 -0.209 0.000 1.061 5 I CA 1.522 62.714 61.300 -0.180 0.000 1.317 5 I CB -0.329 37.546 38.000 -0.208 0.000 1.031 5 I HN 0.115 nan 8.210 nan 0.000 0.401 6 F N 0.543 120.452 119.950 -0.067 0.000 2.641 6 F HA -0.052 4.475 4.527 -0.000 0.000 0.298 6 F C 2.226 177.999 175.800 -0.045 0.000 1.146 6 F CA 0.856 58.829 58.000 -0.045 0.000 1.464 6 F CB -0.469 38.509 39.000 -0.037 0.000 1.101 6 F HN 0.021 nan 8.300 nan 0.000 0.585 7 A N -0.494 122.365 122.820 0.064 0.000 2.267 7 A HA 0.244 4.564 4.320 -0.000 0.000 0.213 7 A C 0.942 178.511 177.584 -0.026 0.000 1.192 7 A CA -0.222 51.828 52.037 0.021 0.000 0.851 7 A CB -0.425 18.579 19.000 0.007 0.000 0.881 7 A HN 0.155 nan 8.150 nan 0.000 0.494 8 L N 2.104 123.287 121.223 -0.067 0.000 2.525 8 L HA 0.135 4.475 4.340 -0.000 0.000 0.278 8 L C -1.856 174.974 176.870 -0.066 0.000 1.218 8 L CA -1.381 53.406 54.840 -0.089 0.000 0.878 8 L CB 0.274 42.251 42.059 -0.138 0.000 1.127 8 L HN 0.181 nan 8.230 nan 0.000 0.492 9 P HA 0.058 nan 4.420 nan 0.000 0.272 9 P C -0.559 176.713 177.300 -0.047 0.000 1.223 9 P CA -0.325 62.750 63.100 -0.041 0.000 0.784 9 P CB 0.737 32.416 31.700 -0.036 0.000 0.923 10 V N 3.782 123.675 119.914 -0.036 0.000 2.614 10 V HA 0.059 4.179 4.120 -0.000 0.000 0.291 10 V C 1.739 177.814 176.094 -0.032 0.000 1.049 10 V CA 0.418 62.697 62.300 -0.036 0.000 1.038 10 V CB 0.458 32.266 31.823 -0.026 0.000 0.980 10 V HN 0.476 nan 8.190 nan 0.000 0.481 11 I N 2.194 122.743 120.570 -0.034 0.000 3.300 11 I HA 0.227 4.396 4.170 -0.000 0.000 0.279 11 I C 0.547 176.649 176.117 -0.025 0.000 1.172 11 I CA 0.354 61.637 61.300 -0.028 0.000 1.431 11 I CB 0.424 38.407 38.000 -0.028 0.000 1.240 11 I HN 0.597 nan 8.210 nan 0.000 0.453 12 E N 1.324 121.506 120.200 -0.031 0.000 2.199 12 E HA 0.331 4.681 4.350 -0.000 0.000 0.269 12 E C -0.820 175.758 176.600 -0.036 0.000 0.899 12 E CA -0.668 55.713 56.400 -0.032 0.000 0.772 12 E CB 1.900 31.577 29.700 -0.038 0.000 1.155 12 E HN -0.096 nan 8.360 nan 0.000 0.408 13 Q N 2.714 122.497 119.800 -0.029 0.000 2.456 13 Q HA 0.204 4.544 4.340 -0.000 0.000 0.234 13 Q C -0.117 175.861 176.000 -0.036 0.000 1.061 13 Q CA 0.038 55.825 55.803 -0.026 0.000 0.896 13 Q CB 0.661 29.392 28.738 -0.012 0.000 1.233 13 Q HN 0.621 nan 8.270 nan 0.000 0.506 14 L N 1.513 122.696 121.223 -0.068 0.000 2.109 14 L HA 0.054 4.394 4.340 -0.000 0.000 0.207 14 L C 1.159 178.007 176.870 -0.037 0.000 1.086 14 L CA 1.501 56.282 54.840 -0.097 0.000 0.760 14 L CB -0.252 41.660 42.059 -0.244 0.000 0.910 14 L HN 0.749 nan 8.230 nan 0.000 0.437 15 T N -7.093 107.450 114.554 -0.018 0.000 2.647 15 T HA 0.357 4.707 4.350 -0.000 0.000 0.295 15 T C -2.354 172.363 174.700 0.029 0.000 1.126 15 T CA -1.298 60.821 62.100 0.032 0.000 1.040 15 T CB 0.970 69.882 68.868 0.073 0.000 1.472 15 T HN -0.374 nan 8.240 nan 0.000 0.500 16 P HA 0.123 nan 4.420 nan 0.000 0.228 16 P C 0.987 178.316 177.300 0.048 0.000 1.151 16 P CA 0.381 63.501 63.100 0.034 0.000 0.770 16 P CB 0.107 31.823 31.700 0.027 0.000 0.786 17 V N -2.281 117.675 119.914 0.070 0.000 3.539 17 V HA 0.194 4.314 4.120 -0.000 0.000 0.262 17 V C 0.605 176.756 176.094 0.096 0.000 1.381 17 V CA 0.084 62.451 62.300 0.111 0.000 1.060 17 V CB 0.623 32.555 31.823 0.181 0.000 0.842 17 V HN -0.005 nan 8.190 nan 0.000 0.445 18 L N 1.468 122.717 121.223 0.042 0.000 2.333 18 L HA 0.674 5.014 4.340 -0.000 0.000 0.280 18 L C -0.450 176.390 176.870 -0.050 0.000 1.004 18 L CA 0.127 54.960 54.840 -0.012 0.000 0.820 18 L CB 1.864 43.870 42.059 -0.089 0.000 1.247 18 L HN 0.391 nan 8.230 nan 0.000 0.416 19 S N 4.515 120.185 115.700 -0.050 0.000 2.618 19 S HA 0.616 5.086 4.470 -0.000 0.000 0.277 19 S C -0.996 173.565 174.600 -0.066 0.000 1.138 19 S CA -0.970 57.195 58.200 -0.059 0.000 0.844 19 S CB 2.535 65.710 63.200 -0.042 0.000 1.127 19 S HN 0.723 nan 8.310 nan 0.000 0.474 20 R N 0.821 121.284 120.500 -0.062 0.000 2.393 20 R HA 0.653 4.993 4.340 -0.000 0.000 0.310 20 R C -0.471 175.798 176.300 -0.052 0.000 0.968 20 R CA -0.553 55.517 56.100 -0.050 0.000 0.867 20 R CB 0.892 31.166 30.300 -0.043 0.000 1.124 20 R HN 0.860 nan 8.270 nan 0.000 0.450 21 R N 2.070 122.533 120.500 -0.061 0.000 3.045 21 R HA 0.380 4.720 4.340 -0.000 0.000 0.245 21 R C -1.122 175.138 176.300 -0.068 0.000 1.333 21 R CA -1.049 55.005 56.100 -0.075 0.000 1.036 21 R CB 1.663 31.894 30.300 -0.114 0.000 1.340 21 R HN 0.520 nan 8.270 nan 0.000 0.488 22 Q N 1.218 120.967 119.800 -0.086 0.000 2.281 22 Q HA 0.342 4.682 4.340 -0.000 0.000 0.263 22 Q C -2.037 173.885 176.000 -0.131 0.000 0.989 22 Q CA -0.719 55.037 55.803 -0.078 0.000 0.852 22 Q CB 2.122 30.831 28.738 -0.048 0.000 1.337 22 Q HN 0.312 nan 8.270 nan 0.000 0.418 23 L N 4.887 126.009 121.223 -0.170 0.000 2.319 23 L HA 0.420 4.760 4.340 -0.000 0.000 0.281 23 L C -0.272 176.497 176.870 -0.168 0.000 1.005 23 L CA 0.584 55.246 54.840 -0.297 0.000 0.828 23 L CB 0.862 42.503 42.059 -0.697 0.000 1.227 23 L HN 0.848 nan 8.230 nan 0.000 0.415 24 D N 2.304 122.635 120.400 -0.115 0.000 3.750 24 D HA -0.339 4.301 4.640 -0.000 0.000 0.149 24 D C 0.618 176.922 176.300 0.006 0.000 0.867 24 D CA 1.975 55.956 54.000 -0.032 0.000 1.010 24 D CB -0.243 40.561 40.800 0.007 0.000 0.462 24 D HN 0.649 nan 8.370 nan 0.000 0.436 25 D N 0.690 121.119 120.400 0.050 0.000 2.178 25 D HA 0.030 4.670 4.640 -0.000 0.000 0.202 25 D C 0.680 177.023 176.300 0.071 0.000 0.974 25 D CA 0.636 54.671 54.000 0.059 0.000 0.841 25 D CB -0.091 40.752 40.800 0.072 0.000 0.953 25 D HN 0.288 nan 8.370 nan 0.000 0.478 26 L N 1.531 122.820 121.223 0.110 0.000 2.289 26 L HA 0.251 4.591 4.340 -0.000 0.000 0.285 26 L C 0.035 176.950 176.870 0.075 0.000 1.049 26 L CA -0.879 54.034 54.840 0.121 0.000 0.804 26 L CB 1.128 43.312 42.059 0.207 0.000 1.195 26 L HN -0.264 nan 8.230 nan 0.000 0.428 27 D N 3.948 124.386 120.400 0.063 0.000 2.425 27 D HA 0.392 5.032 4.640 -0.000 0.000 0.247 27 D C -0.179 176.154 176.300 0.055 0.000 1.147 27 D CA 0.327 54.354 54.000 0.045 0.000 0.879 27 D CB 1.274 42.107 40.800 0.056 0.000 1.179 27 D HN 0.252 nan 8.370 nan 0.000 0.456 28 L N 2.165 123.402 121.223 0.023 0.000 2.341 28 L HA 0.512 4.852 4.340 -0.000 0.000 0.267 28 L C -0.294 176.596 176.870 0.034 0.000 1.009 28 L CA -1.097 53.759 54.840 0.028 0.000 0.819 28 L CB 1.889 43.930 42.059 -0.029 0.000 1.323 28 L HN 0.097 nan 8.230 nan 0.000 0.425 29 I N 2.286 122.915 120.570 0.099 0.000 2.433 29 I HA 0.525 4.695 4.170 -0.000 0.000 0.292 29 I C -0.349 175.838 176.117 0.117 0.000 1.001 29 I CA -0.602 60.752 61.300 0.090 0.000 1.119 29 I CB 2.031 40.096 38.000 0.110 0.000 1.289 29 I HN 0.182 nan 8.210 nan 0.000 0.438 30 V N 6.514 126.440 119.914 0.021 0.000 2.638 30 V HA 0.469 4.589 4.120 -0.000 0.000 0.306 30 V C -0.323 175.799 176.094 0.047 0.000 1.052 30 V CA -0.742 61.527 62.300 -0.052 0.000 0.885 30 V CB 2.769 34.430 31.823 -0.270 0.000 0.999 30 V HN 0.402 nan 8.190 nan 0.000 0.424 31 V N 3.234 123.241 119.914 0.156 0.000 2.334 31 V HA 0.499 4.619 4.120 -0.000 0.000 0.281 31 V C -0.850 175.445 176.094 0.334 0.000 1.016 31 V CA -0.262 62.178 62.300 0.233 0.000 0.832 31 V CB 1.670 33.665 31.823 0.286 0.000 0.999 31 V HN 0.912 nan 8.190 nan 0.000 0.439 32 D N 3.552 124.123 120.400 0.285 0.000 2.440 32 D HA 0.374 5.014 4.640 -0.000 0.000 0.252 32 D C -0.862 175.586 176.300 0.247 0.000 1.180 32 D CA -0.197 53.981 54.000 0.296 0.000 0.894 32 D CB 0.879 41.836 40.800 0.261 0.000 1.111 32 D HN 0.762 nan 8.370 nan 0.000 0.544 33 H N 2.180 121.322 119.070 0.119 0.000 2.851 33 H HA 0.426 4.982 4.556 -0.000 0.000 0.372 33 H C -1.881 173.487 175.328 0.067 0.000 1.158 33 H CA -1.724 54.380 56.048 0.093 0.000 1.159 33 H CB 2.168 31.998 29.762 0.114 0.000 1.757 33 H HN 0.029 nan 8.280 nan 0.000 0.546 34 P HA -0.247 nan 4.420 nan 0.000 0.217 34 P C 0.912 178.280 177.300 0.114 0.000 1.158 34 P CA 1.456 64.516 63.100 -0.067 0.000 0.887 34 P CB 0.307 31.892 31.700 -0.191 0.000 0.792 35 Q N -1.141 118.877 119.800 0.364 0.000 2.389 35 Q HA 0.085 4.425 4.340 -0.000 0.000 0.204 35 Q C 0.453 176.571 176.000 0.196 0.000 0.944 35 Q CA 0.738 56.708 55.803 0.278 0.000 0.908 35 Q CB 0.177 29.094 28.738 0.298 0.000 1.002 35 Q HN 0.230 nan 8.270 nan 0.000 0.493 36 V N -1.005 119.047 119.914 0.229 0.000 2.817 36 V HA 0.462 4.582 4.120 -0.000 0.000 0.303 36 V C -0.869 175.321 176.094 0.159 0.000 1.151 36 V CA -1.204 61.185 62.300 0.149 0.000 0.929 36 V CB 2.150 34.098 31.823 0.209 0.000 1.030 36 V HN -0.152 nan 8.190 nan 0.000 0.427 37 K N 2.181 122.619 120.400 0.063 0.000 2.185 37 K HA 0.914 5.234 4.320 -0.000 0.000 0.269 37 K C -0.284 176.467 176.600 0.251 0.000 0.987 37 K CA -0.025 56.324 56.287 0.102 0.000 0.865 37 K CB 1.954 34.275 32.500 -0.298 0.000 1.090 37 K HN 1.188 nan 8.250 nan 0.000 0.450 38 A N 1.410 124.507 122.820 0.462 0.000 2.606 38 A HA 0.750 5.070 4.320 -0.000 0.000 0.293 38 A C -1.378 176.339 177.584 0.221 0.000 1.082 38 A CA -0.785 51.457 52.037 0.341 0.000 0.685 38 A CB 1.611 20.786 19.000 0.292 0.000 1.284 38 A HN 0.644 nan 8.150 nan 0.000 0.408 39 S N -0.445 115.187 115.700 -0.112 0.000 2.556 39 S HA 0.899 5.369 4.470 -0.000 0.000 0.271 39 S C -1.273 173.044 174.600 -0.471 0.000 1.135 39 S CA -0.602 57.493 58.200 -0.175 0.000 0.858 39 S CB 1.159 64.227 63.200 -0.220 0.000 1.114 39 S HN 0.795 nan 8.310 nan 0.000 0.468 40 F N 0.370 120.249 119.950 -0.120 0.000 2.578 40 F HA 0.765 5.291 4.527 -0.000 0.000 0.311 40 F C 0.298 176.017 175.800 -0.134 0.000 1.094 40 F CA -0.734 57.155 58.000 -0.185 0.000 0.923 40 F CB 2.217 41.086 39.000 -0.218 0.000 1.230 40 F HN 0.967 nan 8.300 nan 0.000 0.450 41 A N 3.411 126.235 122.820 0.006 0.000 2.301 41 A HA 0.521 4.841 4.320 -0.000 0.000 0.298 41 A C 0.816 178.375 177.584 -0.041 0.000 1.185 41 A CA -0.427 51.611 52.037 0.002 0.000 0.830 41 A CB 0.447 19.416 19.000 -0.050 0.000 1.112 41 A HN 1.008 nan 8.150 nan 0.000 0.508 42 L N 1.032 122.289 121.223 0.056 0.000 2.131 42 L HA -0.144 4.196 4.340 -0.000 0.000 0.210 42 L C 1.795 178.708 176.870 0.071 0.000 1.092 42 L CA 1.052 55.957 54.840 0.108 0.000 0.759 42 L CB -0.197 41.977 42.059 0.191 0.000 0.903 42 L HN 0.883 nan 8.230 nan 0.000 0.435 43 Q N 0.183 120.025 119.800 0.070 0.000 2.271 43 Q HA 0.202 4.542 4.340 -0.000 0.000 0.273 43 Q C 0.974 176.995 176.000 0.035 0.000 1.051 43 Q CA 0.719 56.593 55.803 0.118 0.000 0.901 43 Q CB 0.542 29.329 28.738 0.082 0.000 1.174 43 Q HN 0.350 nan 8.270 nan 0.000 0.385 44 G N 3.160 112.026 108.800 0.111 0.000 2.179 44 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.260 44 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.260 44 G C 0.528 174.939 174.900 -0.815 0.000 0.977 44 G CA 0.100 45.155 45.100 -0.076 0.000 0.641 44 G HN 1.869 nan 8.290 nan 0.000 0.533 45 A N -1.129 120.958 122.820 -1.221 0.000 2.596 45 A HA -0.227 4.093 4.320 -0.000 0.000 0.300 45 A C 0.317 177.384 177.584 -0.861 0.000 1.495 45 A CA 2.215 53.350 52.037 -1.504 0.000 0.769 45 A CB -2.138 15.578 19.000 -2.140 0.000 1.047 45 A HN 2.125 nan 8.150 nan 0.000 0.436 46 H N -0.720 117.998 119.070 -0.585 0.000 2.761 46 H HA 0.466 5.022 4.556 -0.000 0.000 0.284 46 H C 0.278 175.386 175.328 -0.366 0.000 1.105 46 H CA -0.801 55.024 56.048 -0.372 0.000 1.352 46 H CB 0.423 30.008 29.762 -0.295 0.000 1.423 46 H HN 0.614 nan 8.280 nan 0.000 0.464 47 L N 6.227 127.291 121.223 -0.266 0.000 2.562 47 L HA 0.004 4.344 4.340 -0.000 0.000 0.271 47 L C -0.279 176.457 176.870 -0.223 0.000 1.167 47 L CA 0.626 55.133 54.840 -0.555 0.000 0.917 47 L CB 0.048 41.864 42.059 -0.406 0.000 1.187 47 L HN 0.815 nan 8.230 nan 0.000 0.482 48 L N 3.518 124.544 121.223 -0.327 0.000 2.357 48 L HA 0.272 4.612 4.340 -0.000 0.000 0.211 48 L C 0.694 177.492 176.870 -0.121 0.000 1.075 48 L CA 0.549 55.288 54.840 -0.168 0.000 0.830 48 L CB -0.257 41.708 42.059 -0.157 0.000 0.996 48 L HN 0.819 nan 8.230 nan 0.000 0.467 49 S N -2.072 113.544 115.700 -0.140 0.000 2.537 49 S HA 0.514 4.983 4.470 -0.000 0.000 0.271 49 S C -2.026 172.657 174.600 0.139 0.000 1.148 49 S CA -0.686 57.526 58.200 0.021 0.000 0.868 49 S CB 1.940 65.194 63.200 0.090 0.000 1.115 49 S HN 0.179 nan 8.310 nan 0.000 0.461 50 W N 2.390 123.670 121.300 -0.034 0.000 3.405 50 W HA 0.701 5.361 4.660 -0.000 0.000 0.329 50 W C -1.729 174.797 176.519 0.012 0.000 1.142 50 W CA -0.554 56.789 57.345 -0.003 0.000 1.235 50 W CB 1.377 30.842 29.460 0.009 0.000 1.341 50 W HN 0.984 nan 8.180 nan 0.000 0.481 51 K N 8.210 128.282 120.400 -0.547 0.000 2.761 51 K HA 0.339 4.659 4.320 -0.000 0.000 0.257 51 K C -2.732 173.563 176.600 -0.509 0.000 1.053 51 K CA -1.429 54.513 56.287 -0.575 0.000 1.035 51 K CB 1.669 33.975 32.500 -0.323 0.000 1.267 51 K HN 0.131 nan 8.250 nan 0.000 0.505 52 P HA -0.072 nan 4.420 nan 0.000 0.269 52 P C 0.147 177.336 177.300 -0.185 0.000 1.209 52 P CA -0.393 62.533 63.100 -0.290 0.000 0.776 52 P CB 1.158 32.684 31.700 -0.291 0.000 0.876 53 V N 3.115 122.987 119.914 -0.071 0.000 2.644 53 V HA 0.180 4.300 4.120 -0.000 0.000 0.305 53 V C 1.560 177.611 176.094 -0.071 0.000 1.053 53 V CA 2.169 64.435 62.300 -0.057 0.000 1.186 53 V CB -0.653 31.169 31.823 -0.002 0.000 0.895 53 V HN 1.054 nan 8.190 nan 0.000 0.490 54 G N 4.203 112.955 108.800 -0.080 0.000 2.176 54 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.253 54 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.253 54 G C 0.003 174.850 174.900 -0.088 0.000 0.979 54 G CA 0.310 45.367 45.100 -0.070 0.000 0.641 54 G HN 0.757 nan 8.290 nan 0.000 0.530 55 E N 0.234 120.357 120.200 -0.129 0.000 2.339 55 E HA 0.503 4.853 4.350 -0.000 0.000 0.262 55 E C 0.098 176.612 176.600 -0.143 0.000 0.934 55 E CA -0.840 55.476 56.400 -0.139 0.000 0.802 55 E CB 0.972 30.557 29.700 -0.193 0.000 1.275 55 E HN 0.330 nan 8.360 nan 0.000 0.427 56 E N 1.066 121.197 120.200 -0.116 0.000 2.391 56 E HA 0.072 4.422 4.350 -0.000 0.000 0.255 56 E C 0.023 176.542 176.600 -0.135 0.000 1.187 56 E CA -0.208 56.130 56.400 -0.103 0.000 0.941 56 E CB 0.497 30.164 29.700 -0.055 0.000 1.010 56 E HN 0.256 nan 8.360 nan 0.000 0.458 57 E N 0.818 120.957 120.200 -0.103 0.000 2.414 57 E HA -0.008 4.342 4.350 -0.000 0.000 0.263 57 E C 0.744 177.324 176.600 -0.034 0.000 1.000 57 E CA 0.085 56.426 56.400 -0.098 0.000 0.914 57 E CB 1.068 30.738 29.700 -0.049 0.000 0.948 57 E HN 0.185 nan 8.360 nan 0.000 0.444 58 V N 3.741 123.632 119.914 -0.040 0.000 2.992 58 V HA 0.012 4.132 4.120 -0.000 0.000 0.250 58 V C 0.949 177.207 176.094 0.273 0.000 1.090 58 V CA 0.661 63.033 62.300 0.121 0.000 1.101 58 V CB 0.083 31.968 31.823 0.104 0.000 0.743 58 V HN 0.418 nan 8.190 nan 0.000 0.468 59 L N -1.161 120.185 121.223 0.204 0.000 2.322 59 L HA 0.403 4.743 4.340 -0.000 0.000 0.279 59 L C -0.805 176.182 176.870 0.194 0.000 1.036 59 L CA -0.454 54.487 54.840 0.168 0.000 0.807 59 L CB 1.570 43.693 42.059 0.106 0.000 1.226 59 L HN 0.322 nan 8.230 nan 0.000 0.433 60 W N 4.313 125.624 121.300 0.017 0.000 2.417 60 W HA 0.594 5.254 4.660 -0.000 0.000 0.317 60 W C -1.403 175.034 176.519 -0.135 0.000 1.121 60 W CA -0.627 56.717 57.345 -0.001 0.000 1.208 60 W CB 1.319 30.835 29.460 0.093 0.000 1.253 60 W HN 0.245 nan 8.180 nan 0.000 0.533 61 L N 6.097 126.923 121.223 -0.662 0.000 2.406 61 L HA 0.379 4.719 4.340 -0.000 0.000 0.272 61 L C -0.156 175.901 176.870 -1.355 0.000 0.980 61 L CA -0.361 54.011 54.840 -0.781 0.000 0.831 61 L CB 1.788 43.605 42.059 -0.403 0.000 1.253 61 L HN 0.363 nan 8.230 nan 0.000 0.406 62 S N 3.022 117.885 115.700 -1.395 0.000 2.546 62 S HA 0.034 4.504 4.470 -0.000 0.000 0.290 62 S C 1.101 175.442 174.600 -0.431 0.000 1.262 62 S CA 0.280 57.928 58.200 -0.919 0.000 1.083 62 S CB -0.173 62.824 63.200 -0.339 0.000 0.859 62 S HN 0.837 nan 8.310 nan 0.000 0.495 63 N N 3.222 121.737 118.700 -0.309 0.000 2.609 63 N HA -0.061 4.679 4.740 -0.000 0.000 0.190 63 N C 0.648 176.121 175.510 -0.061 0.000 1.157 63 N CA 0.385 53.347 53.050 -0.147 0.000 0.918 63 N CB 0.002 38.431 38.487 -0.097 0.000 0.978 63 N HN 0.661 nan 8.380 nan 0.000 0.448 64 N N -1.004 117.669 118.700 -0.044 0.000 2.305 64 N HA -0.026 4.714 4.740 -0.000 0.000 0.248 64 N C -0.394 175.117 175.510 0.002 0.000 1.290 64 N CA -0.157 52.895 53.050 0.003 0.000 0.873 64 N CB -0.158 38.348 38.487 0.031 0.000 1.261 64 N HN -0.183 nan 8.380 nan 0.000 0.504 65 T N 2.397 116.925 114.554 -0.044 0.000 2.926 65 T HA 0.280 4.630 4.350 -0.000 0.000 0.307 65 T C -2.539 172.144 174.700 -0.028 0.000 1.059 65 T CA -0.640 61.404 62.100 -0.094 0.000 1.122 65 T CB 0.509 69.220 68.868 -0.262 0.000 0.972 65 T HN 0.122 nan 8.240 nan 0.000 0.545 66 P HA 0.351 nan 4.420 nan 0.000 0.281 66 P C -1.035 176.216 177.300 -0.082 0.000 1.249 66 P CA -0.445 62.661 63.100 0.010 0.000 0.810 66 P CB 0.326 32.025 31.700 -0.003 0.000 1.008 67 F N 2.052 121.962 119.950 -0.068 0.000 2.334 67 F HA 0.335 4.862 4.527 -0.000 0.000 0.343 67 F C 0.748 176.523 175.800 -0.042 0.000 1.136 67 F CA -0.248 57.709 58.000 -0.072 0.000 1.237 67 F CB 0.573 39.524 39.000 -0.080 0.000 1.525 67 F HN -0.072 nan 8.300 nan 0.000 0.528 68 K N 0.508 120.942 120.400 0.057 0.000 2.371 68 K HA 0.417 4.737 4.320 -0.000 0.000 0.251 68 K C -0.255 176.368 176.600 0.039 0.000 0.934 68 K CA -0.977 55.343 56.287 0.055 0.000 0.798 68 K CB 1.737 34.264 32.500 0.045 0.000 1.204 68 K HN 0.045 nan 8.250 nan 0.000 0.427 69 T N 1.510 116.097 114.554 0.056 0.000 2.709 69 T HA 0.024 4.374 4.350 -0.000 0.000 0.269 69 T C 1.296 176.035 174.700 0.066 0.000 1.008 69 T CA 1.790 63.928 62.100 0.064 0.000 1.194 69 T CB -0.270 68.636 68.868 0.064 0.000 0.986 69 T HN 0.956 nan 8.240 nan 0.000 0.508 70 G N 2.360 111.207 108.800 0.077 0.000 2.217 70 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.246 70 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.246 70 G C 0.168 175.113 174.900 0.075 0.000 0.990 70 G CA -0.158 45.001 45.100 0.098 0.000 0.627 70 G HN 0.806 nan 8.290 nan 0.000 0.522 71 V N 2.126 122.060 119.914 0.033 0.000 2.364 71 V HA 0.712 4.832 4.120 -0.000 0.000 0.272 71 V C 1.034 177.098 176.094 -0.049 0.000 1.036 71 V CA -0.397 61.904 62.300 0.002 0.000 0.880 71 V CB 0.998 32.816 31.823 -0.009 0.000 0.991 71 V HN 1.168 nan 8.190 nan 0.000 0.460 72 A N 6.360 129.162 122.820 -0.029 0.000 2.546 72 A HA 0.423 4.743 4.320 -0.000 0.000 0.243 72 A C -0.119 177.373 177.584 -0.153 0.000 1.063 72 A CA 0.031 52.038 52.037 -0.050 0.000 0.757 72 A CB -0.161 18.837 19.000 -0.004 0.000 0.991 72 A HN 0.788 nan 8.150 nan 0.000 0.503 73 L N 1.663 122.714 121.223 -0.287 0.000 2.375 73 L HA 0.524 4.864 4.340 -0.000 0.000 0.271 73 L C 0.793 177.452 176.870 -0.352 0.000 1.107 73 L CA -0.436 54.113 54.840 -0.485 0.000 0.806 73 L CB 0.781 42.297 42.059 -0.905 0.000 1.146 73 L HN 0.758 nan 8.230 nan 0.000 0.447 74 R N 1.705 121.996 120.500 -0.349 0.000 2.215 74 R HA 0.709 5.048 4.340 -0.000 0.000 0.337 74 R C -0.369 175.624 176.300 -0.512 0.000 1.010 74 R CA 0.294 56.205 56.100 -0.316 0.000 0.871 74 R CB 0.564 30.796 30.300 -0.115 0.000 1.134 74 R HN 0.805 nan 8.270 nan 0.000 0.477 75 G N 1.272 109.545 108.800 -0.877 0.000 2.354 75 G HA2 0.380 4.340 3.960 -0.000 0.000 0.582 75 G HA3 0.380 4.340 3.960 -0.000 0.000 0.582 75 G C 0.102 174.850 174.900 -0.253 0.000 1.316 75 G CA -0.275 44.374 45.100 -0.751 0.000 0.995 75 G HN 1.178 nan 8.290 nan 0.000 0.573 76 G N -2.056 106.717 108.800 -0.045 0.000 2.552 76 G HA2 0.158 4.118 3.960 -0.000 0.000 0.265 76 G HA3 0.158 4.118 3.960 -0.000 0.000 0.265 76 G C 0.149 175.114 174.900 0.109 0.000 1.234 76 G CA 0.782 45.910 45.100 0.047 0.000 0.944 76 G HN 2.030 nan 8.290 nan 0.000 0.568 77 V N 2.251 122.158 119.914 -0.012 0.000 2.266 77 V HA 0.424 4.544 4.120 -0.000 0.000 0.266 77 V C -2.076 173.779 176.094 -0.398 0.000 1.036 77 V CA -0.899 61.352 62.300 -0.082 0.000 0.828 77 V CB 1.259 33.050 31.823 -0.053 0.000 1.081 77 V HN 0.534 nan 8.190 nan 0.000 0.449 78 P HA 0.159 nan 4.420 nan 0.000 0.264 78 P C -0.146 176.992 177.300 -0.270 0.000 1.193 78 P CA 0.337 63.124 63.100 -0.521 0.000 0.763 78 P CB 0.559 32.154 31.700 -0.174 0.000 0.810 79 I N 3.931 124.330 120.570 -0.285 0.000 2.325 79 I HA 0.136 4.306 4.170 -0.000 0.000 0.291 79 I C -0.068 176.007 176.117 -0.069 0.000 1.019 79 I CA -0.162 61.062 61.300 -0.126 0.000 1.302 79 I CB 0.373 38.307 38.000 -0.110 0.000 1.401 79 I HN 0.241 nan 8.210 nan 0.000 0.485 80 C N 6.206 125.499 119.300 -0.012 0.000 2.225 80 C HA 0.481 4.941 4.460 -0.000 0.000 0.323 80 C C -0.560 174.412 174.990 -0.030 0.000 1.164 80 C CA -0.689 58.312 59.018 -0.029 0.000 1.565 80 C CB -1.202 26.601 27.740 0.104 0.000 2.124 80 C HN 0.825 nan 8.230 nan 0.000 0.461 81 W N 6.082 127.075 121.300 -0.511 0.000 3.479 81 W HA 0.430 5.089 4.660 -0.000 0.000 0.304 81 W C -2.502 173.260 176.519 -1.262 0.000 1.243 81 W CA -1.373 55.564 57.345 -0.680 0.000 1.202 81 W CB 1.787 30.948 29.460 -0.499 0.000 1.346 81 W HN 0.332 nan 8.180 nan 0.000 0.539 82 P HA 0.175 nan 4.420 nan 0.000 0.254 82 P C -1.186 175.474 177.300 -1.066 0.000 1.494 82 P CA 0.527 62.209 63.100 -2.365 0.000 0.961 82 P CB -0.384 29.219 31.700 -3.494 0.000 1.493 83 W N -1.107 119.809 121.300 -0.641 0.000 3.127 83 W HA 0.656 5.316 4.660 -0.000 0.000 0.330 83 W C -1.951 174.527 176.519 -0.068 0.000 1.187 83 W CA -1.702 55.465 57.345 -0.298 0.000 1.198 83 W CB 0.376 29.695 29.460 -0.235 0.000 1.408 83 W HN -0.225 nan 8.180 nan 0.000 0.529 84 F N 3.773 123.803 119.950 0.134 0.000 2.404 84 F HA 0.714 5.241 4.527 -0.000 0.000 0.339 84 F C 0.852 176.814 175.800 0.270 0.000 1.105 84 F CA 0.646 58.763 58.000 0.195 0.000 1.087 84 F CB 1.046 40.130 39.000 0.140 0.000 1.143 84 F HN 1.239 nan 8.300 nan 0.000 0.491 85 G N 5.132 113.502 108.800 -0.716 0.000 2.598 85 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.244 85 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.244 85 G C -3.048 171.699 174.900 -0.256 0.000 1.302 85 G CA -0.640 44.057 45.100 -0.671 0.000 0.903 85 G HN 0.639 nan 8.290 nan 0.000 0.575 86 P HA 0.558 nan 4.420 nan 0.000 0.281 86 P C -0.022 177.189 177.300 -0.148 0.000 1.249 86 P CA 0.427 63.460 63.100 -0.112 0.000 0.810 86 P CB 1.154 32.781 31.700 -0.122 0.000 1.008 87 A N 2.235 124.895 122.820 -0.265 0.000 2.425 87 A HA 0.421 4.741 4.320 -0.000 0.000 0.249 87 A C 1.687 178.990 177.584 -0.467 0.000 1.084 87 A CA 0.292 51.862 52.037 -0.779 0.000 0.781 87 A CB -0.465 18.079 19.000 -0.760 0.000 1.019 87 A HN 0.593 nan 8.150 nan 0.000 0.490 88 A N 0.998 123.525 122.820 -0.489 0.000 1.997 88 A HA -0.142 4.178 4.320 -0.000 0.000 0.221 88 A C 1.288 178.748 177.584 -0.206 0.000 1.172 88 A CA 1.879 53.759 52.037 -0.261 0.000 0.645 88 A CB -0.242 18.642 19.000 -0.193 0.000 0.813 88 A HN 0.815 nan 8.150 nan 0.000 0.454 89 Q N 0.618 120.265 119.800 -0.255 0.000 2.381 89 Q HA 0.205 4.545 4.340 -0.000 0.000 0.263 89 Q C -0.727 175.199 176.000 -0.123 0.000 1.030 89 Q CA -0.585 55.123 55.803 -0.159 0.000 0.772 89 Q CB 0.624 29.276 28.738 -0.143 0.000 1.232 89 Q HN 0.468 nan 8.270 nan 0.000 0.476 90 Q N 0.728 120.480 119.800 -0.080 0.000 2.469 90 Q HA 0.002 4.342 4.340 -0.000 0.000 0.279 90 Q C 0.886 176.872 176.000 -0.023 0.000 1.097 90 Q CA 2.011 57.785 55.803 -0.048 0.000 0.951 90 Q CB 0.730 29.448 28.738 -0.034 0.000 1.297 90 Q HN 1.030 nan 8.270 nan 0.000 0.465 91 G N 1.099 109.900 108.800 0.002 0.000 2.253 91 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.251 91 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.251 91 G C 0.167 175.110 174.900 0.071 0.000 0.998 91 G CA 0.313 45.429 45.100 0.027 0.000 0.621 91 G HN 0.431 nan 8.290 nan 0.000 0.524 92 L N 2.234 123.501 121.223 0.072 0.000 2.399 92 L HA 0.487 4.827 4.340 -0.000 0.000 0.266 92 L C -1.276 175.731 176.870 0.228 0.000 1.114 92 L CA -1.905 53.053 54.840 0.197 0.000 0.804 92 L CB 0.544 42.706 42.059 0.172 0.000 1.146 92 L HN 0.033 nan 8.230 nan 0.000 0.451 93 P HA 0.114 nan 4.420 nan 0.000 0.274 93 P C -0.598 176.912 177.300 0.350 0.000 1.237 93 P CA -0.469 62.787 63.100 0.260 0.000 0.793 93 P CB 0.931 32.757 31.700 0.210 0.000 0.977 94 S N 0.268 116.039 115.700 0.117 0.000 2.585 94 S HA 0.128 4.598 4.470 -0.000 0.000 0.273 94 S C 0.325 174.829 174.600 -0.160 0.000 1.339 94 S CA -0.119 58.060 58.200 -0.036 0.000 1.028 94 S CB -0.444 62.503 63.200 -0.423 0.000 0.906 94 S HN 0.627 nan 8.310 nan 0.000 0.528 95 H N -0.009 118.977 119.070 -0.141 0.000 2.936 95 H HA -0.133 4.423 4.556 -0.000 0.000 0.276 95 H C 1.112 175.963 175.328 -0.795 0.000 1.216 95 H CA 1.219 57.035 56.048 -0.388 0.000 1.132 95 H CB -2.094 27.539 29.762 -0.215 0.000 1.303 95 H HN 1.768 nan 8.280 nan 0.000 0.370 96 G N -0.064 107.774 108.800 -1.604 0.000 2.642 96 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.231 96 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.231 96 G C 0.551 174.779 174.900 -1.121 0.000 1.338 96 G CA 0.625 44.342 45.100 -2.305 0.000 0.883 96 G HN 0.613 nan 8.290 nan 0.000 0.570 97 F N -2.153 117.239 119.950 -0.930 0.000 2.767 97 F HA 0.714 5.241 4.527 -0.000 0.000 0.323 97 F C 2.158 177.786 175.800 -0.286 0.000 1.091 97 F CA 0.920 58.508 58.000 -0.686 0.000 1.192 97 F CB -0.316 38.006 39.000 -1.130 0.000 1.056 97 F HN 0.824 nan 8.300 nan 0.000 0.571 98 A N 2.585 125.092 122.820 -0.522 0.000 1.933 98 A HA -0.161 4.159 4.320 -0.000 0.000 0.218 98 A C 2.336 180.056 177.584 0.228 0.000 1.175 98 A CA 1.622 53.609 52.037 -0.082 0.000 0.628 98 A CB -0.788 18.166 19.000 -0.075 0.000 0.814 98 A HN 0.564 nan 8.150 nan 0.000 0.444 99 R N -0.456 120.078 120.500 0.056 0.000 2.339 99 R HA 0.046 4.386 4.340 -0.000 0.000 0.199 99 R C 0.451 176.825 176.300 0.123 0.000 1.018 99 R CA 1.513 57.669 56.100 0.092 0.000 1.036 99 R CB -0.570 29.734 30.300 0.006 0.000 0.899 99 R HN 0.535 nan 8.270 nan 0.000 0.473 100 N N -0.260 118.521 118.700 0.134 0.000 2.250 100 N HA 0.222 4.962 4.740 -0.000 0.000 0.190 100 N C -0.457 175.172 175.510 0.197 0.000 1.116 100 N CA -0.055 53.077 53.050 0.137 0.000 0.881 100 N CB 0.655 39.212 38.487 0.116 0.000 1.006 100 N HN 0.039 nan 8.380 nan 0.000 0.491 101 L N 1.215 122.604 121.223 0.277 0.000 2.330 101 L HA 0.572 4.912 4.340 -0.000 0.000 0.271 101 L C -2.396 174.684 176.870 0.350 0.000 1.013 101 L CA -2.262 52.748 54.840 0.284 0.000 0.816 101 L CB 1.899 44.134 42.059 0.293 0.000 1.287 101 L HN -0.169 nan 8.230 nan 0.000 0.435 102 P HA 0.126 nan 4.420 nan 0.000 0.280 102 P C -1.403 176.139 177.300 0.404 0.000 1.244 102 P CA -0.360 62.929 63.100 0.315 0.000 0.784 102 P CB 0.528 32.349 31.700 0.202 0.000 0.913 103 W N 1.969 123.347 121.300 0.129 0.000 2.390 103 W HA 0.649 5.309 4.660 -0.000 0.000 0.362 103 W C 0.284 176.916 176.519 0.187 0.000 1.206 103 W CA -0.828 56.617 57.345 0.166 0.000 1.355 103 W CB 0.090 29.674 29.460 0.206 0.000 1.278 103 W HN 0.334 nan 8.180 nan 0.000 0.653 104 A N 1.469 124.540 122.820 0.419 0.000 2.304 104 A HA 0.612 4.932 4.320 -0.000 0.000 0.301 104 A C -1.188 176.533 177.584 0.229 0.000 1.132 104 A CA -0.726 51.465 52.037 0.257 0.000 0.819 104 A CB 0.567 19.649 19.000 0.138 0.000 1.094 104 A HN 0.609 nan 8.150 nan 0.000 0.492 105 L N 2.068 123.303 121.223 0.019 0.000 2.312 105 L HA 0.278 4.618 4.340 -0.000 0.000 0.287 105 L C 1.251 178.035 176.870 -0.144 0.000 1.091 105 L CA 0.392 55.055 54.840 -0.295 0.000 0.846 105 L CB 0.123 41.972 42.059 -0.351 0.000 1.219 105 L HN 0.892 nan 8.230 nan 0.000 0.439 106 K N 3.380 123.708 120.400 -0.120 0.000 2.228 106 K HA 0.278 4.598 4.320 -0.000 0.000 0.202 106 K C 0.098 176.662 176.600 -0.060 0.000 1.051 106 K CA 0.872 57.130 56.287 -0.048 0.000 0.960 106 K CB 0.259 32.752 32.500 -0.011 0.000 0.743 106 K HN 0.743 nan 8.250 nan 0.000 0.458 107 A N 0.197 122.957 122.820 -0.099 0.000 2.590 107 A HA 0.461 4.781 4.320 -0.000 0.000 0.294 107 A C -1.781 175.758 177.584 -0.076 0.000 1.046 107 A CA -0.988 50.997 52.037 -0.086 0.000 0.684 107 A CB 0.671 19.610 19.000 -0.102 0.000 1.279 107 A HN 0.509 nan 8.150 nan 0.000 0.415 108 H N -0.318 118.667 119.070 -0.141 0.000 3.017 108 H HA 0.877 5.433 4.556 -0.000 0.000 0.346 108 H C -0.804 174.480 175.328 -0.074 0.000 1.286 108 H CA -0.430 55.536 56.048 -0.138 0.000 1.120 108 H CB 1.457 31.122 29.762 -0.162 0.000 1.860 108 H HN 0.780 nan 8.280 nan 0.000 0.542 109 N N -0.462 118.186 118.700 -0.088 0.000 2.934 109 N HA 0.421 5.160 4.740 -0.000 0.000 0.253 109 N C -1.830 173.703 175.510 0.039 0.000 1.466 109 N CA -0.687 52.317 53.050 -0.076 0.000 0.858 109 N CB 2.490 40.928 38.487 -0.081 0.000 1.459 109 N HN 0.764 nan 8.380 nan 0.000 0.532 110 E N -0.069 120.159 120.200 0.047 0.000 2.407 110 E HA 0.324 4.674 4.350 -0.000 0.000 0.279 110 E C -2.057 174.599 176.600 0.093 0.000 1.012 110 E CA -0.611 55.844 56.400 0.092 0.000 0.800 110 E CB 2.073 31.851 29.700 0.130 0.000 1.276 110 E HN 0.399 nan 8.360 nan 0.000 0.452 111 D N -0.548 119.935 120.400 0.138 0.000 2.610 111 D HA 0.199 4.839 4.640 -0.000 0.000 0.271 111 D C -0.280 176.164 176.300 0.240 0.000 1.174 111 D CA -0.400 53.683 54.000 0.137 0.000 0.949 111 D CB 1.465 42.327 40.800 0.103 0.000 1.430 111 D HN 0.284 nan 8.370 nan 0.000 0.467 112 D N -0.429 120.074 120.400 0.170 0.000 2.310 112 D HA -0.057 4.583 4.640 -0.000 0.000 0.212 112 D C 0.768 177.245 176.300 0.295 0.000 0.965 112 D CA 0.946 55.052 54.000 0.176 0.000 0.879 112 D CB 0.130 40.983 40.800 0.088 0.000 0.921 112 D HN 0.337 nan 8.370 nan 0.000 0.510 113 N N -0.438 118.400 118.700 0.230 0.000 2.402 113 N HA 0.214 4.954 4.740 -0.000 0.000 0.174 113 N C 1.119 176.649 175.510 0.034 0.000 1.027 113 N CA 0.559 53.712 53.050 0.173 0.000 0.891 113 N CB 0.991 39.537 38.487 0.098 0.000 1.016 113 N HN 0.093 nan 8.380 nan 0.000 0.439 114 G N -0.506 108.225 108.800 -0.116 0.000 2.364 114 G HA2 0.357 4.317 3.960 -0.000 0.000 0.286 114 G HA3 0.357 4.317 3.960 -0.000 0.000 0.286 114 G C -2.009 172.772 174.900 -0.198 0.000 1.241 114 G CA -0.601 44.250 45.100 -0.414 0.000 0.887 114 G HN -0.106 nan 8.290 nan 0.000 0.484 115 V N 1.831 121.688 119.914 -0.095 0.000 2.588 115 V HA 0.666 4.786 4.120 -0.000 0.000 0.304 115 V C -0.109 176.013 176.094 0.046 0.000 1.042 115 V CA -0.686 61.621 62.300 0.013 0.000 0.877 115 V CB 1.593 33.447 31.823 0.052 0.000 0.996 115 V HN 0.809 nan 8.190 nan 0.000 0.425 116 M N 5.523 125.149 119.600 0.042 0.000 2.205 116 M HA 0.748 5.228 4.480 -0.000 0.000 0.344 116 M C -1.526 174.784 176.300 0.017 0.000 1.085 116 M CA -0.659 54.667 55.300 0.043 0.000 1.001 116 M CB 1.013 33.627 32.600 0.025 0.000 1.626 116 M HN 0.323 nan 8.290 nan 0.000 0.442 117 L N 2.403 123.633 121.223 0.012 0.000 2.346 117 L HA 0.725 5.064 4.340 -0.000 0.000 0.274 117 L C 0.115 176.970 176.870 -0.025 0.000 1.007 117 L CA -0.166 54.599 54.840 -0.124 0.000 0.818 117 L CB 2.105 43.920 42.059 -0.407 0.000 1.284 117 L HN 0.729 nan 8.230 nan 0.000 0.424 118 T N 2.020 116.479 114.554 -0.158 0.000 2.792 118 T HA 0.685 5.034 4.350 -0.000 0.000 0.280 118 T C -0.772 173.840 174.700 -0.148 0.000 0.990 118 T CA -0.222 61.859 62.100 -0.032 0.000 0.960 118 T CB 0.463 69.318 68.868 -0.022 0.000 0.939 118 T HN 0.094 nan 8.240 nan 0.000 0.439 119 F N 1.571 121.612 119.950 0.152 0.000 2.538 119 F HA 0.654 5.181 4.527 -0.000 0.000 0.325 119 F C 0.542 176.590 175.800 0.413 0.000 1.066 119 F CA -0.972 57.169 58.000 0.234 0.000 0.946 119 F CB 1.785 40.883 39.000 0.164 0.000 1.199 119 F HN 0.465 nan 8.300 nan 0.000 0.473 120 E N 2.055 122.646 120.200 0.652 0.000 2.343 120 E HA 0.590 4.940 4.350 -0.000 0.000 0.278 120 E C -2.262 174.399 176.600 0.101 0.000 0.910 120 E CA -0.915 55.698 56.400 0.354 0.000 0.757 120 E CB 2.614 32.402 29.700 0.148 0.000 1.218 120 E HN 0.578 nan 8.360 nan 0.000 0.435 121 L N 2.896 123.920 121.223 -0.331 0.000 2.438 121 L HA 0.485 4.825 4.340 -0.000 0.000 0.270 121 L C -1.469 175.177 176.870 -0.373 0.000 0.972 121 L CA -0.044 54.463 54.840 -0.555 0.000 0.831 121 L CB 1.826 43.052 42.059 -1.390 0.000 1.273 121 L HN 0.650 nan 8.230 nan 0.000 0.405 122 Q N 1.783 121.351 119.800 -0.388 0.000 2.416 122 Q HA 0.609 4.949 4.340 -0.000 0.000 0.279 122 Q C -0.702 174.829 176.000 -0.782 0.000 1.101 122 Q CA -1.095 54.349 55.803 -0.599 0.000 0.830 122 Q CB 2.226 30.783 28.738 -0.302 0.000 1.402 122 Q HN 0.773 nan 8.270 nan 0.000 0.445 123 S N 0.993 116.139 115.700 -0.923 0.000 2.549 123 S HA 0.305 4.775 4.470 -0.000 0.000 0.283 123 S C -0.057 174.439 174.600 -0.175 0.000 1.320 123 S CA -0.348 57.574 58.200 -0.463 0.000 1.058 123 S CB 0.401 63.520 63.200 -0.136 0.000 0.882 123 S HN 0.657 nan 8.310 nan 0.000 0.498 124 S N 1.364 117.036 115.700 -0.046 0.000 2.880 124 S HA 0.438 4.908 4.470 -0.000 0.000 0.308 124 S C 0.657 175.269 174.600 0.019 0.000 1.195 124 S CA -0.725 57.465 58.200 -0.016 0.000 0.866 124 S CB 0.645 63.836 63.200 -0.014 0.000 1.254 124 S HN 0.358 nan 8.310 nan 0.000 0.571 125 E N 0.366 120.573 120.200 0.011 0.000 2.077 125 E HA -0.007 4.343 4.350 -0.000 0.000 0.193 125 E C 2.403 179.008 176.600 0.008 0.000 0.989 125 E CA 1.475 57.879 56.400 0.007 0.000 0.800 125 E CB -1.267 28.434 29.700 0.000 0.000 0.746 125 E HN 0.792 nan 8.360 nan 0.000 0.452 126 A N 1.204 124.041 122.820 0.028 0.000 1.972 126 A HA -0.196 4.124 4.320 -0.000 0.000 0.219 126 A C 2.570 180.196 177.584 0.070 0.000 1.169 126 A CA 2.274 54.341 52.037 0.051 0.000 0.635 126 A CB -1.028 18.032 19.000 0.099 0.000 0.810 126 A HN 0.556 nan 8.150 nan 0.000 0.446 127 T N -3.081 111.508 114.554 0.058 0.000 2.978 127 T HA -0.007 4.343 4.350 -0.000 0.000 0.262 127 T C 1.895 176.613 174.700 0.029 0.000 1.063 127 T CA 1.002 63.070 62.100 -0.053 0.000 1.140 127 T CB -0.247 68.764 68.868 0.238 0.000 0.886 127 T HN 0.411 nan 8.240 nan 0.000 0.470 128 R N 0.795 121.342 120.500 0.079 0.000 2.280 128 R HA 0.071 4.411 4.340 -0.000 0.000 0.207 128 R C 2.706 179.007 176.300 0.003 0.000 1.043 128 R CA 0.432 56.572 56.100 0.067 0.000 1.006 128 R CB -0.169 30.156 30.300 0.042 0.000 0.885 128 R HN 0.241 nan 8.270 nan 0.000 0.467 129 K N -0.575 119.779 120.400 -0.076 0.000 2.089 129 K HA -0.190 4.130 4.320 -0.000 0.000 0.210 129 K C 1.608 178.109 176.600 -0.166 0.000 1.048 129 K CA 1.743 57.901 56.287 -0.215 0.000 0.926 129 K CB -0.372 31.833 32.500 -0.492 0.000 0.714 129 K HN 0.466 nan 8.250 nan 0.000 0.448 130 Y N -3.968 116.335 120.300 0.003 0.000 2.503 130 Y HA 0.268 4.818 4.550 -0.000 0.000 0.277 130 Y C 0.578 176.680 175.900 0.336 0.000 1.102 130 Y CA -0.306 57.880 58.100 0.144 0.000 1.261 130 Y CB 0.626 39.144 38.460 0.098 0.000 1.096 130 Y HN 0.259 nan 8.280 nan 0.000 0.546 131 W N 1.849 123.262 121.300 0.188 0.000 4.117 131 W HA 0.288 4.948 4.660 -0.000 0.000 0.297 131 W C -2.680 173.928 176.519 0.149 0.000 1.208 131 W CA -2.099 55.382 57.345 0.227 0.000 1.327 131 W CB 1.137 30.845 29.460 0.413 0.000 1.178 131 W HN -0.319 nan 8.180 nan 0.000 0.457 132 P HA -0.051 nan 4.420 nan 0.000 0.241 132 P C 0.292 177.424 177.300 -0.279 0.000 1.191 132 P CA 1.080 64.042 63.100 -0.230 0.000 0.771 132 P CB 0.160 31.660 31.700 -0.334 0.000 0.929 133 H N 0.979 119.815 119.070 -0.390 0.000 2.629 133 H HA 0.137 4.693 4.556 -0.000 0.000 0.357 133 H C 0.179 175.620 175.328 0.188 0.000 1.121 133 H CA 0.207 56.092 56.048 -0.272 0.000 1.406 133 H CB 0.572 29.811 29.762 -0.871 0.000 1.456 133 H HN 0.027 nan 8.280 nan 0.000 0.579 134 D N 2.443 123.073 120.400 0.383 0.000 2.350 134 D HA 0.194 4.833 4.640 -0.000 0.000 0.249 134 D C 0.123 176.849 176.300 0.711 0.000 1.119 134 D CA 0.233 54.471 54.000 0.397 0.000 0.886 134 D CB 0.585 41.527 40.800 0.236 0.000 1.195 134 D HN 0.361 nan 8.370 nan 0.000 0.437 135 F N -1.728 118.494 119.950 0.453 0.000 2.693 135 F HA 0.573 5.099 4.527 -0.000 0.000 0.309 135 F C -1.264 174.715 175.800 0.298 0.000 1.129 135 F CA -0.864 57.462 58.000 0.542 0.000 0.948 135 F CB 1.373 40.797 39.000 0.707 0.000 1.315 135 F HN -0.006 nan 8.300 nan 0.000 0.447 136 T N 3.786 118.568 114.554 0.380 0.000 2.879 136 T HA 0.532 4.882 4.350 -0.000 0.000 0.290 136 T C -1.318 173.559 174.700 0.295 0.000 0.993 136 T CA -0.477 61.711 62.100 0.148 0.000 0.975 136 T CB 1.453 70.349 68.868 0.047 0.000 0.981 136 T HN 0.776 nan 8.240 nan 0.000 0.439 137 L N 4.428 125.713 121.223 0.104 0.000 2.322 137 L HA 0.656 4.996 4.340 -0.000 0.000 0.281 137 L C -1.242 175.632 176.870 0.006 0.000 1.014 137 L CA -0.935 53.835 54.840 -0.118 0.000 0.815 137 L CB 1.086 42.808 42.059 -0.561 0.000 1.247 137 L HN 0.509 nan 8.230 nan 0.000 0.421 138 L N 4.159 125.451 121.223 0.116 0.000 2.365 138 L HA 0.675 5.014 4.340 -0.000 0.000 0.273 138 L C -0.310 176.706 176.870 0.245 0.000 1.000 138 L CA -0.540 54.437 54.840 0.229 0.000 0.819 138 L CB 1.988 44.146 42.059 0.165 0.000 1.284 138 L HN 0.633 nan 8.230 nan 0.000 0.418 139 A N 4.007 127.048 122.820 0.368 0.000 2.291 139 A HA 0.734 5.054 4.320 -0.000 0.000 0.311 139 A C -0.599 177.064 177.584 0.131 0.000 1.224 139 A CA -0.606 51.511 52.037 0.134 0.000 0.821 139 A CB 0.650 19.670 19.000 0.033 0.000 1.172 139 A HN 0.754 nan 8.150 nan 0.000 0.494 140 R N 1.409 121.845 120.500 -0.108 0.000 2.514 140 R HA 0.677 5.017 4.340 -0.000 0.000 0.301 140 R C -1.764 174.416 176.300 -0.201 0.000 0.962 140 R CA -0.278 55.816 56.100 -0.011 0.000 0.882 140 R CB 1.670 31.967 30.300 -0.005 0.000 1.143 140 R HN 0.604 nan 8.270 nan 0.000 0.452 141 F N 1.188 121.168 119.950 0.050 0.000 2.556 141 F HA 0.417 4.944 4.527 -0.000 0.000 0.314 141 F C -0.205 175.608 175.800 0.023 0.000 1.106 141 F CA -0.886 57.150 58.000 0.060 0.000 0.911 141 F CB 2.150 41.247 39.000 0.161 0.000 1.190 141 F HN 0.138 nan 8.300 nan 0.000 0.448 142 K N 3.154 123.649 120.400 0.158 0.000 2.413 142 K HA 0.704 5.024 4.320 -0.000 0.000 0.257 142 K C -1.287 175.344 176.600 0.053 0.000 0.946 142 K CA -0.924 55.416 56.287 0.088 0.000 0.823 142 K CB 2.446 34.960 32.500 0.024 0.000 1.109 142 K HN 0.426 nan 8.250 nan 0.000 0.427 143 V N -0.643 119.324 119.914 0.088 0.000 2.513 143 V HA 0.973 5.093 4.120 -0.000 0.000 0.299 143 V C 0.170 176.337 176.094 0.121 0.000 1.035 143 V CA -0.193 62.143 62.300 0.059 0.000 0.889 143 V CB 1.155 33.088 31.823 0.184 0.000 0.988 143 V HN 0.924 nan 8.190 nan 0.000 0.440 144 G N 2.526 111.472 108.800 0.243 0.000 2.704 144 G HA2 0.503 4.462 3.960 -0.000 0.000 0.118 144 G HA3 0.503 4.462 3.960 -0.000 0.000 0.118 144 G C 0.534 175.655 174.900 0.369 0.000 1.197 144 G CA 0.404 45.631 45.100 0.213 0.000 1.152 144 G HN 1.030 nan 8.290 nan 0.000 0.571 145 K N -0.639 119.913 120.400 0.253 0.000 2.211 145 K HA 0.367 4.687 4.320 -0.000 0.000 0.203 145 K C 1.492 178.363 176.600 0.451 0.000 1.050 145 K CA 2.351 58.800 56.287 0.270 0.000 0.945 145 K CB -0.879 31.713 32.500 0.154 0.000 0.732 145 K HN 1.585 nan 8.250 nan 0.000 0.451 146 T N -4.516 110.249 114.554 0.351 0.000 2.926 146 T HA 0.512 4.861 4.350 -0.000 0.000 0.289 146 T C -0.555 174.042 174.700 -0.170 0.000 1.054 146 T CA -0.428 61.801 62.100 0.216 0.000 1.015 146 T CB 1.610 70.528 68.868 0.084 0.000 1.167 146 T HN 0.373 nan 8.240 nan 0.000 0.526 147 C N 2.188 121.134 119.300 -0.589 0.000 2.346 147 C HA 0.668 5.128 4.460 -0.000 0.000 0.326 147 C C -0.793 173.998 174.990 -0.333 0.000 1.224 147 C CA -0.428 58.139 59.018 -0.752 0.000 1.408 147 C CB -0.034 26.781 27.740 -1.542 0.000 2.089 147 C HN 0.904 nan 8.230 nan 0.000 0.456 148 E N 5.221 125.312 120.200 -0.181 0.000 2.179 148 E HA 0.591 4.941 4.350 -0.000 0.000 0.275 148 E C -0.895 175.611 176.600 -0.157 0.000 0.945 148 E CA -0.280 56.045 56.400 -0.126 0.000 0.792 148 E CB 2.072 31.716 29.700 -0.093 0.000 1.125 148 E HN 0.700 nan 8.360 nan 0.000 0.397 149 I N 1.530 121.979 120.570 -0.201 0.000 2.499 149 I HA 0.244 4.414 4.170 -0.000 0.000 0.288 149 I C -0.281 175.670 176.117 -0.277 0.000 1.048 149 I CA -0.491 60.568 61.300 -0.403 0.000 1.062 149 I CB 2.068 39.882 38.000 -0.309 0.000 1.238 149 I HN 0.395 nan 8.210 nan 0.000 0.426 150 E N 6.932 126.926 120.200 -0.342 0.000 2.274 150 E HA 0.411 4.761 4.350 -0.000 0.000 0.269 150 E C -2.087 174.429 176.600 -0.141 0.000 0.891 150 E CA -0.764 55.542 56.400 -0.157 0.000 0.784 150 E CB 2.351 31.997 29.700 -0.090 0.000 1.225 150 E HN 0.455 nan 8.360 nan 0.000 0.412 151 L N 3.826 125.010 121.223 -0.066 0.000 2.289 151 L HA 0.412 4.752 4.340 -0.000 0.000 0.285 151 L C -0.653 176.203 176.870 -0.023 0.000 1.049 151 L CA 0.004 54.816 54.840 -0.046 0.000 0.804 151 L CB 1.384 43.420 42.059 -0.039 0.000 1.195 151 L HN 0.659 nan 8.230 nan 0.000 0.428 152 E N 4.281 124.473 120.200 -0.013 0.000 2.279 152 E HA 0.644 4.994 4.350 -0.000 0.000 0.252 152 E C -1.622 174.990 176.600 0.020 0.000 0.894 152 E CA -0.750 55.642 56.400 -0.013 0.000 0.785 152 E CB 1.336 31.051 29.700 0.026 0.000 1.237 152 E HN 0.709 nan 8.360 nan 0.000 0.418 153 A N 5.203 128.027 122.820 0.005 0.000 2.292 153 A HA 0.456 4.776 4.320 -0.000 0.000 0.319 153 A C -0.897 176.768 177.584 0.135 0.000 1.206 153 A CA -0.538 51.602 52.037 0.172 0.000 0.835 153 A CB 0.557 19.791 19.000 0.390 0.000 1.164 153 A HN 0.720 nan 8.150 nan 0.000 0.505 154 H N 0.940 120.214 119.070 0.340 0.000 2.492 154 H HA 0.648 5.204 4.556 -0.000 0.000 0.345 154 H C 0.710 176.248 175.328 0.351 0.000 1.136 154 H CA 0.672 56.864 56.048 0.241 0.000 1.202 154 H CB 1.903 31.761 29.762 0.160 0.000 1.524 154 H HN 1.270 nan 8.280 nan 0.000 0.506 155 G N 2.110 110.973 108.800 0.104 0.000 2.236 155 G HA2 -0.100 3.859 3.960 -0.000 0.000 0.231 155 G HA3 -0.100 3.859 3.960 -0.000 0.000 0.231 155 G C -1.240 173.287 174.900 -0.622 0.000 1.334 155 G CA -0.831 44.191 45.100 -0.130 0.000 1.137 155 G HN 0.499 nan 8.290 nan 0.000 0.482 156 E N 0.105 119.814 120.200 -0.819 0.000 2.621 156 E HA 0.627 4.977 4.350 -0.000 0.000 0.263 156 E C -0.974 175.335 176.600 -0.485 0.000 1.033 156 E CA -0.512 55.571 56.400 -0.530 0.000 0.778 156 E CB 0.749 30.354 29.700 -0.159 0.000 1.426 156 E HN 0.956 nan 8.360 nan 0.000 0.394 157 F N 0.490 120.395 119.950 -0.076 0.000 2.944 157 F HA 0.760 5.287 4.527 -0.000 0.000 0.324 157 F C -1.362 174.410 175.800 -0.047 0.000 1.151 157 F CA -1.565 56.308 58.000 -0.212 0.000 0.883 157 F CB 0.306 39.035 39.000 -0.451 0.000 1.341 157 F HN 0.167 nan 8.300 nan 0.000 0.456 158 A N 0.420 123.431 122.820 0.318 0.000 2.337 158 A HA 0.863 5.182 4.320 -0.000 0.000 0.329 158 A C -0.734 176.981 177.584 0.219 0.000 1.146 158 A CA -0.626 51.540 52.037 0.215 0.000 0.800 158 A CB 1.541 20.623 19.000 0.137 0.000 1.220 158 A HN 0.920 nan 8.150 nan 0.000 0.472 159 T N 0.548 115.160 114.554 0.096 0.000 2.903 159 T HA 0.722 5.072 4.350 -0.000 0.000 0.299 159 T C -0.363 174.321 174.700 -0.027 0.000 1.093 159 T CA 0.015 62.066 62.100 -0.083 0.000 1.002 159 T CB 1.537 70.289 68.868 -0.193 0.000 1.127 159 T HN 1.058 nan 8.240 nan 0.000 0.488 160 T N 0.013 114.552 114.554 -0.025 0.000 2.888 160 T HA 0.890 5.239 4.350 -0.000 0.000 0.284 160 T C -0.410 174.327 174.700 0.061 0.000 1.017 160 T CA -0.662 61.505 62.100 0.110 0.000 1.022 160 T CB 1.452 70.457 68.868 0.227 0.000 1.013 160 T HN 0.778 nan 8.240 nan 0.000 0.465 161 S N 0.010 115.809 115.700 0.166 0.000 2.636 161 S HA 0.919 5.389 4.470 -0.000 0.000 0.268 161 S C -1.161 173.511 174.600 0.119 0.000 1.159 161 S CA -0.727 57.571 58.200 0.163 0.000 0.815 161 S CB 1.157 64.496 63.200 0.232 0.000 1.130 161 S HN 1.839 nan 8.310 nan 0.000 0.471 162 A N 0.057 122.943 122.820 0.109 0.000 2.610 162 A HA 0.760 5.080 4.320 -0.000 0.000 0.291 162 A C -2.045 175.559 177.584 0.034 0.000 1.086 162 A CA -0.854 51.178 52.037 -0.010 0.000 0.677 162 A CB 0.972 19.865 19.000 -0.178 0.000 1.278 162 A HN 0.919 nan 8.150 nan 0.000 0.414 163 L N 1.389 122.618 121.223 0.009 0.000 2.318 163 L HA 0.384 4.724 4.340 -0.000 0.000 0.277 163 L C 0.000 176.891 176.870 0.035 0.000 1.008 163 L CA -0.246 54.602 54.840 0.013 0.000 0.846 163 L CB 1.319 43.383 42.059 0.010 0.000 1.220 163 L HN 0.982 nan 8.230 nan 0.000 0.423 164 H N 1.903 120.934 119.070 -0.065 0.000 2.713 164 H HA 0.223 4.779 4.556 -0.000 0.000 0.294 164 H C 0.065 175.357 175.328 -0.060 0.000 1.366 164 H CA -0.464 55.544 56.048 -0.066 0.000 1.139 164 H CB 0.276 29.973 29.762 -0.109 0.000 1.487 164 H HN 0.611 nan 8.280 nan 0.000 0.504 165 S N 1.677 117.398 115.700 0.036 0.000 2.673 165 S HA -0.144 4.325 4.470 -0.000 0.000 0.308 165 S C -0.653 173.833 174.600 -0.190 0.000 1.246 165 S CA 0.164 58.276 58.200 -0.146 0.000 1.077 165 S CB -0.267 62.684 63.200 -0.416 0.000 0.814 165 S HN 0.371 nan 8.310 nan 0.000 0.503 166 Y N 2.426 122.603 120.300 -0.204 0.000 2.383 166 Y HA 0.386 4.936 4.550 -0.000 0.000 0.344 166 Y C 0.031 175.798 175.900 -0.222 0.000 0.986 166 Y CA -0.987 57.027 58.100 -0.143 0.000 1.175 166 Y CB 0.089 38.465 38.460 -0.140 0.000 1.152 166 Y HN 0.495 nan 8.280 nan 0.000 0.511 167 F N 2.294 122.412 119.950 0.280 0.000 2.405 167 F HA 0.234 4.761 4.527 -0.000 0.000 0.355 167 F C 0.577 176.530 175.800 0.254 0.000 1.121 167 F CA -0.974 57.162 58.000 0.228 0.000 1.112 167 F CB 0.774 39.846 39.000 0.119 0.000 1.126 167 F HN 0.447 nan 8.300 nan 0.000 0.481 168 N N 2.429 121.381 118.700 0.421 0.000 2.483 168 N HA 0.332 5.072 4.740 -0.000 0.000 0.264 168 N C -1.315 174.338 175.510 0.237 0.000 1.197 168 N CA 0.256 53.529 53.050 0.370 0.000 0.927 168 N CB 0.653 39.320 38.487 0.301 0.000 1.065 168 N HN 0.383 nan 8.380 nan 0.000 0.461 169 V N 2.419 122.440 119.914 0.179 0.000 2.888 169 V HA 0.452 4.572 4.120 -0.000 0.000 0.309 169 V C 1.308 177.428 176.094 0.044 0.000 1.114 169 V CA -0.356 61.989 62.300 0.076 0.000 0.940 169 V CB 1.781 33.612 31.823 0.013 0.000 1.021 169 V HN 0.877 nan 8.190 nan 0.000 0.426 170 G N 2.415 111.226 108.800 0.018 0.000 2.545 170 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.217 170 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.217 170 G C 0.191 175.077 174.900 -0.024 0.000 1.218 170 G CA 1.625 46.727 45.100 0.003 0.000 0.787 170 G HN 0.752 nan 8.290 nan 0.000 0.571 171 D N -2.227 118.145 120.400 -0.047 0.000 2.764 171 D HA 0.182 4.822 4.640 -0.000 0.000 0.227 171 D C 0.700 176.943 176.300 -0.095 0.000 1.347 171 D CA -0.782 53.168 54.000 -0.083 0.000 0.953 171 D CB 0.868 41.633 40.800 -0.058 0.000 1.476 171 D HN -0.054 nan 8.370 nan 0.000 0.585 172 I N 3.867 124.342 120.570 -0.159 0.000 2.381 172 I HA -0.183 3.987 4.170 -0.000 0.000 0.255 172 I C 1.908 178.003 176.117 -0.037 0.000 1.140 172 I CA 2.223 63.435 61.300 -0.146 0.000 1.404 172 I CB -0.127 37.741 38.000 -0.220 0.000 1.075 172 I HN 0.589 nan 8.210 nan 0.000 0.433 173 A N -0.285 122.518 122.820 -0.028 0.000 1.969 173 A HA -0.151 4.169 4.320 -0.000 0.000 0.218 173 A C 1.730 179.321 177.584 0.011 0.000 1.169 173 A CA 1.783 53.824 52.037 0.007 0.000 0.635 173 A CB -0.847 18.154 19.000 0.002 0.000 0.810 173 A HN 0.596 nan 8.150 nan 0.000 0.445 174 N N -0.759 117.940 118.700 -0.001 0.000 2.455 174 N HA 0.354 5.094 4.740 -0.000 0.000 0.258 174 N C -1.108 174.415 175.510 0.020 0.000 1.158 174 N CA -0.016 53.038 53.050 0.007 0.000 0.893 174 N CB 0.978 39.464 38.487 -0.001 0.000 1.173 174 N HN 0.162 nan 8.380 nan 0.000 0.503 175 V N 0.874 120.811 119.914 0.039 0.000 2.656 175 V HA 0.490 4.609 4.120 -0.000 0.000 0.307 175 V C -0.580 175.592 176.094 0.130 0.000 1.051 175 V CA -0.802 61.535 62.300 0.062 0.000 0.893 175 V CB 2.040 33.868 31.823 0.009 0.000 0.999 175 V HN 0.256 nan 8.190 nan 0.000 0.426 176 K N 2.933 123.419 120.400 0.142 0.000 2.502 176 K HA 0.867 5.187 4.320 -0.000 0.000 0.257 176 K C -1.880 174.853 176.600 0.221 0.000 0.938 176 K CA -0.874 55.513 56.287 0.166 0.000 0.819 176 K CB 2.462 34.986 32.500 0.041 0.000 1.333 176 K HN 0.232 nan 8.250 nan 0.000 0.434 177 V N 2.032 122.072 119.914 0.210 0.000 2.409 177 V HA 0.463 4.582 4.120 -0.000 0.000 0.291 177 V C -0.398 175.733 176.094 0.061 0.000 1.020 177 V CA -0.499 61.890 62.300 0.147 0.000 0.848 177 V CB 1.200 33.105 31.823 0.136 0.000 0.990 177 V HN 1.012 nan 8.190 nan 0.000 0.430 178 S N 2.615 118.371 115.700 0.094 0.000 2.786 178 S HA 0.850 5.320 4.470 -0.000 0.000 0.307 178 S C 0.993 175.580 174.600 -0.022 0.000 1.121 178 S CA -0.062 58.152 58.200 0.023 0.000 0.975 178 S CB 1.594 64.844 63.200 0.083 0.000 1.220 178 S HN 2.097 nan 8.310 nan 0.000 0.550 179 G N -0.415 108.365 108.800 -0.034 0.000 2.148 179 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.254 179 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.254 179 G C 0.375 175.218 174.900 -0.095 0.000 0.981 179 G CA 0.402 45.476 45.100 -0.044 0.000 0.670 179 G HN 0.722 nan 8.290 nan 0.000 0.528 180 L N 0.401 121.516 121.223 -0.179 0.000 2.610 180 L HA 0.386 4.726 4.340 -0.000 0.000 0.232 180 L C 2.006 178.802 176.870 -0.125 0.000 1.149 180 L CA 0.715 55.350 54.840 -0.341 0.000 0.872 180 L CB -0.669 40.904 42.059 -0.810 0.000 0.992 180 L HN 1.082 nan 8.230 nan 0.000 0.447 181 G N 1.198 109.984 108.800 -0.025 0.000 2.542 181 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.235 181 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.235 181 G C -0.042 174.922 174.900 0.105 0.000 1.286 181 G CA 0.224 45.355 45.100 0.052 0.000 0.904 181 G HN 0.384 nan 8.290 nan 0.000 0.577 182 D N -0.058 120.421 120.400 0.131 0.000 3.032 182 D HA 0.224 4.864 4.640 -0.000 0.000 0.280 182 D C 1.381 177.821 176.300 0.233 0.000 1.381 182 D CA 0.217 54.308 54.000 0.152 0.000 1.068 182 D CB -0.150 40.698 40.800 0.080 0.000 1.148 182 D HN 0.599 nan 8.370 nan 0.000 0.401 183 R N -0.201 120.384 120.500 0.141 0.000 2.491 183 R HA 0.470 4.810 4.340 -0.000 0.000 0.283 183 R C -0.803 175.578 176.300 0.136 0.000 1.072 183 R CA -0.191 55.934 56.100 0.042 0.000 1.048 183 R CB 0.303 30.595 30.300 -0.014 0.000 0.983 183 R HN 0.278 nan 8.270 nan 0.000 0.450 184 F N 0.801 120.727 119.950 -0.040 0.000 2.662 184 F HA 0.590 5.117 4.527 -0.000 0.000 0.312 184 F C -1.190 174.515 175.800 -0.159 0.000 1.113 184 F CA -1.522 56.367 58.000 -0.184 0.000 0.951 184 F CB 1.057 39.780 39.000 -0.462 0.000 1.344 184 F HN 0.020 nan 8.300 nan 0.000 0.462 185 I N 1.871 122.436 120.570 -0.008 0.000 2.377 185 I HA 0.254 4.424 4.170 -0.000 0.000 0.293 185 I C -0.901 175.280 176.117 0.106 0.000 0.987 185 I CA -0.274 61.013 61.300 -0.023 0.000 1.185 185 I CB 1.344 39.334 38.000 -0.017 0.000 1.341 185 I HN 0.640 nan 8.210 nan 0.000 0.455 186 D N 6.327 126.795 120.400 0.114 0.000 2.428 186 D HA 0.166 4.806 4.640 -0.000 0.000 0.221 186 D C 0.877 177.226 176.300 0.082 0.000 1.123 186 D CA -0.190 53.903 54.000 0.154 0.000 0.869 186 D CB 0.978 41.905 40.800 0.211 0.000 1.032 186 D HN 0.409 nan 8.370 nan 0.000 0.506 187 K N 1.816 122.264 120.400 0.080 0.000 2.211 187 K HA -0.029 4.291 4.320 -0.000 0.000 0.203 187 K C 1.718 178.362 176.600 0.074 0.000 1.050 187 K CA 0.589 56.918 56.287 0.070 0.000 0.945 187 K CB 0.442 32.987 32.500 0.075 0.000 0.732 187 K HN 0.287 nan 8.250 nan 0.000 0.451 188 V N 1.782 121.749 119.914 0.089 0.000 2.453 188 V HA -0.151 3.969 4.120 -0.000 0.000 0.247 188 V C 0.840 176.967 176.094 0.055 0.000 1.048 188 V CA 1.252 63.599 62.300 0.078 0.000 1.049 188 V CB -0.269 31.602 31.823 0.080 0.000 0.672 188 V HN 0.309 nan 8.190 nan 0.000 0.457 189 N N 1.021 119.753 118.700 0.054 0.000 3.170 189 N HA 0.161 4.901 4.740 -0.000 0.000 0.305 189 N C -0.620 174.906 175.510 0.026 0.000 1.499 189 N CA 0.082 53.156 53.050 0.039 0.000 1.110 189 N CB 0.701 39.214 38.487 0.044 0.000 1.390 189 N HN 0.346 nan 8.380 nan 0.000 0.508 190 D N 0.283 120.697 120.400 0.023 0.000 3.012 190 D HA -0.234 4.406 4.640 -0.000 0.000 0.222 190 D C 0.620 176.923 176.300 0.006 0.000 1.167 190 D CA 1.084 55.091 54.000 0.012 0.000 0.854 190 D CB -1.501 39.302 40.800 0.005 0.000 1.107 190 D HN 0.562 nan 8.370 nan 0.000 0.421 191 A N -1.772 121.057 122.820 0.013 0.000 2.905 191 A HA -0.359 3.961 4.320 -0.000 0.000 0.260 191 A C 0.684 178.255 177.584 -0.022 0.000 1.398 191 A CA 1.760 53.800 52.037 0.004 0.000 0.840 191 A CB -1.791 17.210 19.000 0.002 0.000 1.059 191 A HN 0.431 nan 8.150 nan 0.000 0.647 192 K N 0.241 120.626 120.400 -0.025 0.000 2.380 192 K HA 0.292 4.612 4.320 -0.000 0.000 0.267 192 K C 0.471 176.996 176.600 -0.126 0.000 0.990 192 K CA 0.602 56.854 56.287 -0.059 0.000 0.946 192 K CB 0.370 32.844 32.500 -0.042 0.000 0.937 192 K HN 0.595 nan 8.250 nan 0.000 0.491 193 E N 1.140 121.234 120.200 -0.177 0.000 2.134 193 E HA 0.311 4.661 4.350 -0.000 0.000 0.278 193 E C -0.518 175.798 176.600 -0.473 0.000 0.959 193 E CA -0.747 55.470 56.400 -0.304 0.000 0.783 193 E CB 1.032 30.605 29.700 -0.213 0.000 1.095 193 E HN 0.654 nan 8.360 nan 0.000 0.399 194 G N 1.993 110.177 108.800 -1.027 0.000 2.509 194 G HA2 0.553 4.513 3.960 -0.000 0.000 0.328 194 G HA3 0.553 4.513 3.960 -0.000 0.000 0.328 194 G C -1.080 173.257 174.900 -0.939 0.000 1.194 194 G CA -0.600 43.788 45.100 -1.188 0.000 0.967 194 G HN 0.430 nan 8.290 nan 0.000 0.488 195 V N 0.708 120.448 119.914 -0.289 0.000 2.569 195 V HA 0.378 4.498 4.120 -0.000 0.000 0.301 195 V C -0.167 176.069 176.094 0.236 0.000 1.044 195 V CA -0.513 61.785 62.300 -0.003 0.000 0.874 195 V CB 1.348 33.154 31.823 -0.028 0.000 1.002 195 V HN 0.595 nan 8.190 nan 0.000 0.424 196 L N 3.466 124.896 121.223 0.345 0.000 2.379 196 L HA 0.557 4.897 4.340 -0.000 0.000 0.269 196 L C 1.331 178.273 176.870 0.119 0.000 1.084 196 L CA -0.231 54.748 54.840 0.231 0.000 0.802 196 L CB 1.690 43.864 42.059 0.192 0.000 1.175 196 L HN 0.839 nan 8.230 nan 0.000 0.448 197 T N -4.525 110.071 114.554 0.070 0.000 3.010 197 T HA 0.078 4.427 4.350 -0.000 0.000 0.257 197 T C 0.436 175.149 174.700 0.022 0.000 1.020 197 T CA 0.212 62.336 62.100 0.040 0.000 0.938 197 T CB -0.000 68.885 68.868 0.028 0.000 1.049 197 T HN 0.723 nan 8.240 nan 0.000 0.522 198 D N 0.033 120.443 120.400 0.016 0.000 2.539 198 D HA 0.255 4.895 4.640 -0.000 0.000 0.232 198 D C 1.481 177.772 176.300 -0.015 0.000 1.256 198 D CA 0.137 54.134 54.000 -0.004 0.000 0.810 198 D CB -0.455 40.334 40.800 -0.018 0.000 1.090 198 D HN 0.409 nan 8.370 nan 0.000 0.519 199 G N 0.881 109.677 108.800 -0.007 0.000 2.168 199 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.257 199 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.257 199 G C 0.009 174.855 174.900 -0.089 0.000 0.997 199 G CA 0.473 45.548 45.100 -0.040 0.000 0.708 199 G HN 0.474 nan 8.290 nan 0.000 0.520 200 I N 0.423 120.947 120.570 -0.076 0.000 2.354 200 I HA 0.353 4.523 4.170 -0.000 0.000 0.292 200 I C 0.077 176.119 176.117 -0.125 0.000 0.989 200 I CA -0.698 60.547 61.300 -0.092 0.000 1.188 200 I CB 1.605 39.557 38.000 -0.081 0.000 1.342 200 I HN -0.055 nan 8.210 nan 0.000 0.457 201 Q N 4.838 124.547 119.800 -0.153 0.000 2.293 201 Q HA 0.463 4.803 4.340 -0.000 0.000 0.261 201 Q C -0.360 175.494 176.000 -0.243 0.000 0.960 201 Q CA -0.402 55.244 55.803 -0.261 0.000 0.882 201 Q CB 2.372 30.910 28.738 -0.332 0.000 1.275 201 Q HN 0.801 nan 8.270 nan 0.000 0.445 202 T N -1.335 113.011 114.554 -0.348 0.000 2.937 202 T HA 0.695 5.045 4.350 -0.000 0.000 0.283 202 T C -0.117 174.217 174.700 -0.609 0.000 1.012 202 T CA -0.481 61.474 62.100 -0.242 0.000 0.997 202 T CB 0.709 69.518 68.868 -0.098 0.000 1.136 202 T HN 0.374 nan 8.240 nan 0.000 0.551 203 F N 1.121 121.037 119.950 -0.057 0.000 2.577 203 F HA 0.348 4.875 4.527 -0.000 0.000 0.342 203 F C -1.650 174.112 175.800 -0.062 0.000 1.479 203 F CA -1.925 56.032 58.000 -0.071 0.000 1.110 203 F CB 1.386 40.327 39.000 -0.100 0.000 1.306 203 F HN 0.441 nan 8.300 nan 0.000 0.554 204 P HA -0.013 nan 4.420 nan 0.000 0.229 204 P C 0.055 177.368 177.300 0.020 0.000 1.160 204 P CA 1.253 64.366 63.100 0.022 0.000 0.777 204 P CB 1.153 32.846 31.700 -0.012 0.000 0.814 205 D N -1.573 118.828 120.400 0.002 0.000 2.946 205 D HA 0.123 4.762 4.640 -0.000 0.000 0.337 205 D C -0.686 175.593 176.300 -0.035 0.000 1.332 205 D CA -0.898 53.083 54.000 -0.033 0.000 0.935 205 D CB 1.272 42.045 40.800 -0.044 0.000 1.440 205 D HN -0.297 nan 8.370 nan 0.000 0.540 206 R N 0.307 120.768 120.500 -0.066 0.000 2.481 206 R HA 0.111 4.451 4.340 -0.000 0.000 0.291 206 R C -0.997 175.316 176.300 0.021 0.000 0.934 206 R CA 1.046 57.122 56.100 -0.041 0.000 1.116 206 R CB -0.131 30.162 30.300 -0.013 0.000 0.895 206 R HN 0.275 nan 8.270 nan 0.000 0.410 207 T N 3.978 118.575 114.554 0.071 0.000 3.071 207 T HA 0.177 4.526 4.350 -0.000 0.000 0.311 207 T C -1.653 173.214 174.700 0.278 0.000 1.042 207 T CA -0.738 61.427 62.100 0.107 0.000 1.028 207 T CB 1.548 70.446 68.868 0.050 0.000 1.068 207 T HN 0.527 nan 8.240 nan 0.000 0.451 208 D N 2.152 122.699 120.400 0.244 0.000 2.375 208 D HA 0.444 5.084 4.640 -0.000 0.000 0.241 208 D C -0.808 175.580 176.300 0.148 0.000 1.361 208 D CA -0.464 53.741 54.000 0.341 0.000 0.995 208 D CB 1.007 42.015 40.800 0.347 0.000 1.312 208 D HN 0.290 nan 8.370 nan 0.000 0.576 209 R N 1.976 122.530 120.500 0.091 0.000 2.564 209 R HA 0.522 4.862 4.340 -0.000 0.000 0.284 209 R C -1.238 174.907 176.300 -0.259 0.000 1.031 209 R CA -0.680 55.321 56.100 -0.165 0.000 0.904 209 R CB 2.196 32.239 30.300 -0.428 0.000 1.199 209 R HN 0.089 nan 8.270 nan 0.000 0.443 210 V N 5.111 124.888 119.914 -0.230 0.000 2.318 210 V HA 0.322 4.442 4.120 -0.000 0.000 0.271 210 V C -0.698 175.265 176.094 -0.218 0.000 1.030 210 V CA -0.667 61.550 62.300 -0.138 0.000 0.844 210 V CB 0.341 32.158 31.823 -0.010 0.000 1.015 210 V HN 0.603 nan 8.190 nan 0.000 0.460 211 Y N 4.464 124.802 120.300 0.063 0.000 2.304 211 Y HA 0.352 4.902 4.550 -0.000 0.000 0.328 211 Y C 1.094 177.010 175.900 0.027 0.000 1.123 211 Y CA -0.465 57.682 58.100 0.078 0.000 1.218 211 Y CB 1.038 39.519 38.460 0.035 0.000 1.207 211 Y HN 0.474 nan 8.280 nan 0.000 0.495 212 L N 1.821 123.133 121.223 0.148 0.000 2.357 212 L HA 0.090 4.429 4.340 -0.000 0.000 0.211 212 L C 0.047 176.941 176.870 0.040 0.000 1.075 212 L CA 0.403 55.274 54.840 0.051 0.000 0.830 212 L CB -0.073 41.995 42.059 0.016 0.000 0.996 212 L HN 0.695 nan 8.230 nan 0.000 0.467 213 N N -0.443 118.304 118.700 0.078 0.000 2.791 213 N HA 0.258 4.998 4.740 -0.000 0.000 0.265 213 N C -2.785 172.763 175.510 0.063 0.000 1.580 213 N CA -1.341 51.741 53.050 0.053 0.000 0.809 213 N CB 0.605 39.105 38.487 0.020 0.000 1.178 213 N HN -0.096 nan 8.380 nan 0.000 0.499 214 P HA 0.141 nan 4.420 nan 0.000 0.277 214 P C -0.330 176.991 177.300 0.035 0.000 1.240 214 P CA -0.121 62.995 63.100 0.027 0.000 0.798 214 P CB 1.355 33.048 31.700 -0.010 0.000 0.979 215 E N 0.423 120.631 120.200 0.014 0.000 2.409 215 E HA 0.137 4.487 4.350 -0.000 0.000 0.257 215 E C 1.439 178.080 176.600 0.067 0.000 1.150 215 E CA -0.293 56.124 56.400 0.030 0.000 0.942 215 E CB 0.351 30.056 29.700 0.008 0.000 0.979 215 E HN 0.447 nan 8.360 nan 0.000 0.447 216 A N 1.419 124.277 122.820 0.064 0.000 2.024 216 A HA -0.149 4.171 4.320 -0.000 0.000 0.220 216 A C 1.050 178.644 177.584 0.016 0.000 1.164 216 A CA 0.850 52.927 52.037 0.067 0.000 0.643 216 A CB -0.134 18.877 19.000 0.018 0.000 0.806 216 A HN 0.545 nan 8.150 nan 0.000 0.451 217 C N 0.556 119.850 119.300 -0.010 0.000 2.345 217 C HA 0.681 5.141 4.460 -0.000 0.000 0.323 217 C C 0.138 175.106 174.990 -0.037 0.000 1.276 217 C CA -0.753 58.217 59.018 -0.080 0.000 1.543 217 C CB 0.455 28.141 27.740 -0.089 0.000 2.211 217 C HN 0.406 nan 8.230 nan 0.000 0.493 218 S N 3.485 119.156 115.700 -0.048 0.000 2.578 218 S HA 0.715 5.185 4.470 -0.000 0.000 0.283 218 S C -0.679 173.839 174.600 -0.136 0.000 1.195 218 S CA -0.587 57.586 58.200 -0.045 0.000 1.050 218 S CB 1.575 64.789 63.200 0.023 0.000 1.012 218 S HN 0.690 nan 8.310 nan 0.000 0.511 219 V N 3.051 122.893 119.914 -0.121 0.000 2.444 219 V HA 0.424 4.544 4.120 -0.000 0.000 0.294 219 V C -0.558 175.380 176.094 -0.260 0.000 1.022 219 V CA -0.575 61.589 62.300 -0.228 0.000 0.850 219 V CB 1.257 32.930 31.823 -0.250 0.000 0.992 219 V HN 0.776 nan 8.190 nan 0.000 0.426 220 I N 5.054 125.425 120.570 -0.332 0.000 2.304 220 I HA 0.382 4.552 4.170 -0.000 0.000 0.291 220 I C -0.067 175.876 176.117 -0.291 0.000 1.018 220 I CA -0.286 60.874 61.300 -0.233 0.000 1.260 220 I CB 0.451 38.305 38.000 -0.243 0.000 1.390 220 I HN 0.579 nan 8.210 nan 0.000 0.475 221 H N 5.042 124.081 119.070 -0.051 0.000 2.519 221 H HA 0.293 4.849 4.556 -0.000 0.000 0.316 221 H C -1.042 174.270 175.328 -0.026 0.000 1.065 221 H CA -0.582 55.445 56.048 -0.035 0.000 1.264 221 H CB 2.039 31.785 29.762 -0.026 0.000 1.413 221 H HN 0.471 nan 8.280 nan 0.000 0.465 222 D N 2.563 123.003 120.400 0.068 0.000 2.421 222 D HA 0.250 4.890 4.640 -0.000 0.000 0.254 222 D C 0.441 176.758 176.300 0.028 0.000 1.238 222 D CA -0.603 53.417 54.000 0.032 0.000 0.919 222 D CB 1.138 41.940 40.800 0.004 0.000 1.152 222 D HN 0.572 nan 8.370 nan 0.000 0.552 223 A N 2.681 125.518 122.820 0.028 0.000 2.119 223 A HA 0.017 4.337 4.320 -0.000 0.000 0.216 223 A C 1.755 179.343 177.584 0.007 0.000 1.152 223 A CA 1.000 53.048 52.037 0.019 0.000 0.708 223 A CB 0.008 19.017 19.000 0.015 0.000 0.805 223 A HN 0.546 nan 8.150 nan 0.000 0.460 224 T N -0.258 114.298 114.554 0.003 0.000 2.852 224 T HA 0.110 4.460 4.350 -0.000 0.000 0.256 224 T C 1.536 176.234 174.700 -0.002 0.000 1.038 224 T CA 0.865 62.964 62.100 -0.002 0.000 1.141 224 T CB -0.154 68.710 68.868 -0.006 0.000 0.869 224 T HN 0.313 nan 8.240 nan 0.000 0.439 225 L N 0.435 121.658 121.223 -0.001 0.000 2.567 225 L HA 0.303 4.643 4.340 -0.000 0.000 0.225 225 L C 0.145 177.010 176.870 -0.007 0.000 1.119 225 L CA 0.011 54.849 54.840 -0.003 0.000 0.871 225 L CB -0.307 41.752 42.059 0.001 0.000 1.036 225 L HN 0.309 nan 8.230 nan 0.000 0.459 226 N N 1.156 119.854 118.700 -0.003 0.000 2.726 226 N HA -0.198 4.542 4.740 -0.000 0.000 0.253 226 N C -0.262 175.243 175.510 -0.008 0.000 1.059 226 N CA 0.522 53.571 53.050 -0.002 0.000 0.701 226 N CB -0.317 38.167 38.487 -0.004 0.000 0.899 226 N HN 0.510 nan 8.380 nan 0.000 0.548 227 R N -2.346 118.147 120.500 -0.011 0.000 2.733 227 R HA 0.675 5.014 4.340 -0.000 0.000 0.272 227 R C -1.240 175.027 176.300 -0.054 0.000 1.029 227 R CA -0.617 55.466 56.100 -0.029 0.000 0.888 227 R CB 1.096 31.377 30.300 -0.032 0.000 1.251 227 R HN 0.055 nan 8.270 nan 0.000 0.464 228 T N -0.600 113.902 114.554 -0.087 0.000 2.887 228 T HA 0.695 5.045 4.350 -0.000 0.000 0.288 228 T C -0.142 174.471 174.700 -0.145 0.000 1.021 228 T CA -0.834 61.163 62.100 -0.172 0.000 1.000 228 T CB 1.258 69.988 68.868 -0.231 0.000 1.034 228 T HN 0.500 nan 8.240 nan 0.000 0.467 229 I N 2.076 122.525 120.570 -0.201 0.000 2.466 229 I HA 0.378 4.548 4.170 -0.000 0.000 0.289 229 I C -1.015 174.951 176.117 -0.251 0.000 1.026 229 I CA -0.984 60.210 61.300 -0.177 0.000 1.078 229 I CB 2.018 39.888 38.000 -0.216 0.000 1.249 229 I HN 0.604 nan 8.210 nan 0.000 0.429 230 D N 5.680 125.972 120.400 -0.181 0.000 2.175 230 D HA 0.483 5.123 4.640 -0.000 0.000 0.248 230 D C -0.572 175.581 176.300 -0.246 0.000 1.047 230 D CA -0.166 53.713 54.000 -0.203 0.000 0.883 230 D CB 2.581 43.301 40.800 -0.133 0.000 1.180 230 D HN 0.043 nan 8.370 nan 0.000 0.438 231 V N 2.103 121.824 119.914 -0.321 0.000 2.409 231 V HA 0.272 4.392 4.120 -0.000 0.000 0.290 231 V C -0.186 175.542 176.094 -0.611 0.000 1.017 231 V CA -0.836 61.218 62.300 -0.411 0.000 0.841 231 V CB 1.820 33.374 31.823 -0.448 0.000 1.003 231 V HN 0.258 nan 8.190 nan 0.000 0.426 232 V N 5.009 124.595 119.914 -0.547 0.000 2.370 232 V HA 0.451 4.571 4.120 -0.000 0.000 0.283 232 V C -0.082 175.500 176.094 -0.853 0.000 1.023 232 V CA -0.649 61.294 62.300 -0.593 0.000 0.857 232 V CB 1.121 32.726 31.823 -0.363 0.000 0.985 232 V HN 0.797 nan 8.190 nan 0.000 0.443 233 H N 4.484 123.224 119.070 -0.548 0.000 2.487 233 H HA 0.547 5.102 4.556 -0.000 0.000 0.333 233 H C -0.740 174.202 175.328 -0.643 0.000 1.114 233 H CA -0.324 55.331 56.048 -0.655 0.000 1.310 233 H CB 1.228 30.368 29.762 -1.037 0.000 1.462 233 H HN 0.639 nan 8.280 nan 0.000 0.516 234 H N 1.629 120.700 119.070 0.003 0.000 2.637 234 H HA 0.125 4.681 4.556 -0.000 0.000 0.363 234 H C 0.480 175.763 175.328 -0.076 0.000 1.131 234 H CA -0.510 55.430 56.048 -0.179 0.000 1.183 234 H CB 1.454 30.904 29.762 -0.519 0.000 1.637 234 H HN 0.834 nan 8.280 nan 0.000 0.531 235 H N -0.295 118.991 119.070 0.359 0.000 3.141 235 H HA -0.190 4.366 4.556 -0.000 0.000 0.260 235 H C 0.789 176.302 175.328 0.309 0.000 1.132 235 H CA 1.349 57.545 56.048 0.247 0.000 1.171 235 H CB -1.938 27.935 29.762 0.185 0.000 1.274 235 H HN 0.796 nan 8.280 nan 0.000 0.329 236 H N -0.559 118.640 119.070 0.214 0.000 2.497 236 H HA 0.484 5.040 4.556 -0.000 0.000 0.331 236 H C 1.090 176.368 175.328 -0.083 0.000 1.457 236 H CA -0.663 55.489 56.048 0.174 0.000 1.459 236 H CB 1.243 31.031 29.762 0.043 0.000 1.728 236 H HN 0.164 nan 8.280 nan 0.000 0.691 237 L N -0.644 120.340 121.223 -0.399 0.000 2.624 237 L HA 0.228 4.568 4.340 -0.000 0.000 0.222 237 L C -0.380 176.336 176.870 -0.256 0.000 1.046 237 L CA 0.287 54.759 54.840 -0.613 0.000 0.872 237 L CB 0.248 41.702 42.059 -1.007 0.000 1.190 237 L HN 0.627 nan 8.230 nan 0.000 0.487 238 N N -1.996 116.661 118.700 -0.071 0.000 2.455 238 N HA 0.491 5.231 4.740 -0.000 0.000 0.278 238 N C -1.300 174.180 175.510 -0.049 0.000 1.291 238 N CA -0.540 52.487 53.050 -0.038 0.000 0.780 238 N CB 2.762 41.188 38.487 -0.102 0.000 1.520 238 N HN -0.321 nan 8.380 nan 0.000 0.486 239 V N 0.977 120.850 119.914 -0.069 0.000 2.628 239 V HA 0.527 4.647 4.120 -0.000 0.000 0.306 239 V C -0.582 175.557 176.094 0.074 0.000 1.045 239 V CA -0.728 61.474 62.300 -0.163 0.000 0.905 239 V CB 1.880 33.496 31.823 -0.344 0.000 0.997 239 V HN 0.377 nan 8.190 nan 0.000 0.436 240 V N 2.785 122.711 119.914 0.020 0.000 2.513 240 V HA 0.821 4.941 4.120 -0.000 0.000 0.299 240 V C 0.575 176.809 176.094 0.233 0.000 1.035 240 V CA -0.178 62.197 62.300 0.124 0.000 0.889 240 V CB 1.918 33.757 31.823 0.025 0.000 0.988 240 V HN 1.009 nan 8.190 nan 0.000 0.440 241 G N 2.851 111.896 108.800 0.409 0.000 2.452 241 G HA2 0.623 4.583 3.960 -0.000 0.000 0.324 241 G HA3 0.623 4.583 3.960 -0.000 0.000 0.324 241 G C -2.041 173.181 174.900 0.537 0.000 1.214 241 G CA -0.490 44.891 45.100 0.468 0.000 0.947 241 G HN 0.745 nan 8.290 nan 0.000 0.478 242 W N 2.512 123.938 121.300 0.210 0.000 3.624 242 W HA 0.558 5.218 4.660 -0.000 0.000 0.312 242 W C -1.779 174.782 176.519 0.071 0.000 1.203 242 W CA -0.989 56.459 57.345 0.172 0.000 1.225 242 W CB 1.662 31.175 29.460 0.088 0.000 1.321 242 W HN 0.506 nan 8.180 nan 0.000 0.506 243 N N 6.952 125.361 118.700 -0.486 0.000 2.260 243 N HA 0.370 5.110 4.740 -0.000 0.000 0.293 243 N C -2.256 172.705 175.510 -0.916 0.000 1.058 243 N CA -1.634 50.881 53.050 -0.891 0.000 0.824 243 N CB 3.582 41.721 38.487 -0.580 0.000 1.551 243 N HN 0.219 nan 8.380 nan 0.000 0.475 244 P HA 0.134 nan 4.420 nan 0.000 0.236 244 P C 0.641 177.766 177.300 -0.291 0.000 1.177 244 P CA 0.743 63.537 63.100 -0.510 0.000 0.773 244 P CB 0.184 31.704 31.700 -0.301 0.000 0.878 245 G N 1.669 110.254 108.800 -0.358 0.000 2.880 245 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.617 245 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.617 245 G C -1.859 172.546 174.900 -0.824 0.000 1.493 245 G CA -0.161 44.647 45.100 -0.488 0.000 0.916 245 G HN 0.014 nan 8.290 nan 0.000 0.553 246 P HA -0.056 nan 4.420 nan 0.000 0.217 246 P C 1.955 179.033 177.300 -0.369 0.000 1.150 246 P CA 2.658 65.176 63.100 -0.970 0.000 0.832 246 P CB -0.114 31.218 31.700 -0.613 0.000 0.787 247 A N -0.716 121.960 122.820 -0.240 0.000 1.968 247 A HA -0.084 4.236 4.320 -0.000 0.000 0.217 247 A C 2.152 179.708 177.584 -0.048 0.000 1.169 247 A CA 1.056 53.032 52.037 -0.102 0.000 0.638 247 A CB -1.400 17.562 19.000 -0.064 0.000 0.812 247 A HN 0.137 nan 8.150 nan 0.000 0.446 248 L N -0.984 120.208 121.223 -0.052 0.000 2.209 248 L HA 0.074 4.413 4.340 -0.000 0.000 0.207 248 L C 2.554 179.465 176.870 0.068 0.000 1.094 248 L CA 1.825 56.687 54.840 0.036 0.000 0.790 248 L CB -0.503 41.605 42.059 0.082 0.000 0.932 248 L HN 0.325 nan 8.230 nan 0.000 0.447 249 S N -1.290 114.417 115.700 0.012 0.000 2.359 249 S HA -0.167 4.303 4.470 -0.000 0.000 0.224 249 S C 2.003 176.682 174.600 0.132 0.000 1.035 249 S CA 1.624 59.893 58.200 0.114 0.000 1.018 249 S CB -0.248 63.039 63.200 0.145 0.000 0.876 249 S HN 0.273 nan 8.310 nan 0.000 0.448 250 V N 2.026 121.988 119.914 0.079 0.000 2.255 250 V HA -0.155 3.965 4.120 -0.000 0.000 0.247 250 V C 2.728 178.872 176.094 0.084 0.000 1.051 250 V CA 2.173 64.522 62.300 0.082 0.000 1.018 250 V CB -1.179 30.675 31.823 0.052 0.000 0.641 250 V HN 0.775 nan 8.190 nan 0.000 0.445 251 S N -0.997 114.748 115.700 0.074 0.000 2.474 251 S HA 0.012 4.482 4.470 -0.000 0.000 0.235 251 S C 0.925 175.582 174.600 0.096 0.000 0.997 251 S CA 0.499 58.744 58.200 0.075 0.000 0.949 251 S CB -0.546 62.691 63.200 0.062 0.000 0.766 251 S HN 0.500 nan 8.310 nan 0.000 0.517 252 M N 1.981 121.657 119.600 0.126 0.000 2.146 252 M HA 0.314 4.794 4.480 -0.000 0.000 0.352 252 M C 1.740 178.114 176.300 0.125 0.000 1.343 252 M CA -0.022 55.365 55.300 0.145 0.000 1.115 252 M CB 1.098 33.823 32.600 0.208 0.000 1.657 252 M HN 0.339 nan 8.290 nan 0.000 0.471 253 G N 2.243 111.102 108.800 0.100 0.000 2.513 253 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.219 253 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.219 253 G C 0.715 175.665 174.900 0.083 0.000 1.160 253 G CA 1.387 46.535 45.100 0.081 0.000 0.767 253 G HN 0.879 nan 8.290 nan 0.000 0.571 254 D N -1.208 119.247 120.400 0.091 0.000 2.325 254 D HA 0.243 4.883 4.640 -0.000 0.000 0.225 254 D C 0.687 177.058 176.300 0.119 0.000 1.096 254 D CA -0.126 53.918 54.000 0.074 0.000 0.844 254 D CB 0.065 40.883 40.800 0.030 0.000 0.925 254 D HN 0.339 nan 8.370 nan 0.000 0.513 255 M N 0.338 120.047 119.600 0.182 0.000 2.393 255 M HA 0.449 4.929 4.480 -0.000 0.000 0.316 255 M C -2.777 173.665 176.300 0.236 0.000 1.087 255 M CA -2.379 53.092 55.300 0.285 0.000 0.937 255 M CB 2.422 35.236 32.600 0.356 0.000 1.668 255 M HN -0.343 nan 8.290 nan 0.000 0.438 256 P HA 0.044 nan 4.420 nan 0.000 0.268 256 P C -0.590 176.850 177.300 0.233 0.000 1.208 256 P CA 0.090 63.313 63.100 0.206 0.000 0.777 256 P CB 0.525 32.349 31.700 0.206 0.000 0.875 257 D N 0.535 121.044 120.400 0.182 0.000 2.178 257 D HA -0.140 4.500 4.640 -0.000 0.000 0.201 257 D C 0.829 177.297 176.300 0.279 0.000 0.980 257 D CA 1.493 55.605 54.000 0.188 0.000 0.842 257 D CB -0.319 40.561 40.800 0.134 0.000 0.948 257 D HN 0.519 nan 8.370 nan 0.000 0.472 258 D N -1.026 119.517 120.400 0.237 0.000 2.559 258 D HA 0.125 4.765 4.640 -0.000 0.000 0.234 258 D C 1.724 178.085 176.300 0.102 0.000 1.226 258 D CA -0.157 53.951 54.000 0.179 0.000 0.830 258 D CB -0.377 40.463 40.800 0.067 0.000 1.028 258 D HN 0.076 nan 8.370 nan 0.000 0.492 259 G N 1.154 110.132 108.800 0.297 0.000 2.440 259 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.218 259 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.218 259 G C 1.376 176.388 174.900 0.187 0.000 1.154 259 G CA 1.132 46.523 45.100 0.485 0.000 0.767 259 G HN 0.517 nan 8.290 nan 0.000 0.552 260 Y N 0.525 120.796 120.300 -0.048 0.000 2.465 260 Y HA 0.121 4.671 4.550 -0.000 0.000 0.289 260 Y C 2.335 177.936 175.900 -0.499 0.000 1.150 260 Y CA 1.263 59.084 58.100 -0.465 0.000 1.293 260 Y CB -0.132 38.121 38.460 -0.345 0.000 0.977 260 Y HN 0.102 nan 8.280 nan 0.000 0.556 261 K N 0.303 120.089 120.400 -1.024 0.000 2.365 261 K HA -0.010 4.310 4.320 -0.000 0.000 0.199 261 K C 0.962 177.310 176.600 -0.419 0.000 1.045 261 K CA 1.426 57.201 56.287 -0.852 0.000 0.962 261 K CB -0.032 32.053 32.500 -0.691 0.000 0.759 261 K HN 0.601 nan 8.250 nan 0.000 0.469 262 T N -1.872 112.507 114.554 -0.292 0.000 3.170 262 T HA 0.212 4.562 4.350 -0.000 0.000 0.288 262 T C -0.102 174.578 174.700 -0.033 0.000 0.992 262 T CA -0.798 61.277 62.100 -0.041 0.000 0.909 262 T CB -0.276 68.736 68.868 0.239 0.000 1.133 262 T HN 0.090 nan 8.240 nan 0.000 0.530 263 F N -0.687 118.987 119.950 -0.461 0.000 2.664 263 F HA 0.906 5.433 4.527 -0.000 0.000 0.317 263 F C -1.716 173.866 175.800 -0.363 0.000 1.108 263 F CA -1.880 55.873 58.000 -0.412 0.000 0.957 263 F CB 1.595 40.153 39.000 -0.737 0.000 1.365 263 F HN -0.076 nan 8.300 nan 0.000 0.475 264 V N 1.018 120.924 119.914 -0.013 0.000 2.841 264 V HA 0.570 4.690 4.120 -0.000 0.000 0.310 264 V C -1.395 174.805 176.094 0.177 0.000 1.090 264 V CA -0.791 61.388 62.300 -0.203 0.000 0.930 264 V CB 1.819 33.334 31.823 -0.513 0.000 1.014 264 V HN 1.155 nan 8.190 nan 0.000 0.425 265 C N 5.736 125.112 119.300 0.126 0.000 2.273 265 C HA 0.692 5.152 4.460 -0.000 0.000 0.328 265 C C -0.023 175.070 174.990 0.171 0.000 1.275 265 C CA -0.595 58.507 59.018 0.140 0.000 1.704 265 C CB 0.573 28.377 27.740 0.107 0.000 2.326 265 C HN 0.646 nan 8.230 nan 0.000 0.517 266 V N 5.291 125.383 119.914 0.295 0.000 2.350 266 V HA 0.391 4.511 4.120 -0.000 0.000 0.285 266 V C -0.200 176.044 176.094 0.250 0.000 1.014 266 V CA -0.354 62.093 62.300 0.246 0.000 0.831 266 V CB 1.201 33.140 31.823 0.194 0.000 1.000 266 V HN 0.859 nan 8.190 nan 0.000 0.433 267 E N 2.242 122.494 120.200 0.087 0.000 2.212 267 E HA 0.550 4.899 4.350 -0.000 0.000 0.268 267 E C -0.782 175.797 176.600 -0.035 0.000 0.902 267 E CA -0.754 55.640 56.400 -0.009 0.000 0.779 267 E CB 2.244 31.823 29.700 -0.202 0.000 1.172 267 E HN 0.523 nan 8.360 nan 0.000 0.409 268 T N 1.858 116.418 114.554 0.010 0.000 2.744 268 T HA 0.396 4.746 4.350 -0.000 0.000 0.291 268 T C -0.564 174.081 174.700 -0.092 0.000 0.957 268 T CA -0.436 61.651 62.100 -0.021 0.000 1.002 268 T CB 0.692 69.640 68.868 0.133 0.000 0.919 268 T HN 0.105 nan 8.240 nan 0.000 0.468 269 V N 3.665 123.498 119.914 -0.136 0.000 2.789 269 V HA 0.446 4.565 4.120 -0.000 0.000 0.311 269 V C -1.481 174.590 176.094 -0.038 0.000 1.073 269 V CA -0.987 61.181 62.300 -0.221 0.000 0.921 269 V CB 2.369 33.894 31.823 -0.497 0.000 1.009 269 V HN 0.887 nan 8.190 nan 0.000 0.426 270 Y N 2.909 123.150 120.300 -0.098 0.000 2.646 270 Y HA 0.662 5.212 4.550 -0.000 0.000 0.334 270 Y C 0.393 176.291 175.900 -0.003 0.000 1.004 270 Y CA 0.074 58.167 58.100 -0.012 0.000 1.301 270 Y CB 1.401 39.893 38.460 0.054 0.000 1.093 270 Y HN 0.731 nan 8.280 nan 0.000 0.530 271 A N 1.766 124.635 122.820 0.082 0.000 1.971 271 A HA 0.068 4.388 4.320 -0.000 0.000 0.200 271 A C 1.741 179.407 177.584 0.136 0.000 1.658 271 A CA 0.813 52.952 52.037 0.170 0.000 0.962 271 A CB -0.190 18.919 19.000 0.181 0.000 1.053 271 A HN 0.518 nan 8.150 nan 0.000 0.533 272 T N 0.721 115.294 114.554 0.032 0.000 2.849 272 T HA 0.201 4.550 4.350 -0.000 0.000 0.270 272 T C 0.776 175.499 174.700 0.039 0.000 1.066 272 T CA 1.494 63.605 62.100 0.018 0.000 1.130 272 T CB -0.317 68.528 68.868 -0.037 0.000 0.864 272 T HN 0.739 nan 8.240 nan 0.000 0.481 273 A N 1.065 123.927 122.820 0.070 0.000 2.479 273 A HA 0.728 5.047 4.320 -0.000 0.000 0.296 273 A C -2.792 174.964 177.584 0.287 0.000 1.121 273 A CA -1.821 50.303 52.037 0.145 0.000 0.743 273 A CB 1.352 20.429 19.000 0.128 0.000 1.323 273 A HN 0.026 nan 8.150 nan 0.000 0.415 274 P HA 0.243 nan 4.420 nan 0.000 0.282 274 P C -1.077 176.306 177.300 0.138 0.000 1.249 274 P CA -0.204 63.006 63.100 0.183 0.000 0.806 274 P CB 1.047 32.818 31.700 0.118 0.000 0.984 275 Q N 1.666 121.413 119.800 -0.089 0.000 2.241 275 Q HA 0.196 4.536 4.340 -0.000 0.000 0.254 275 Q C -0.621 175.307 176.000 -0.120 0.000 0.917 275 Q CA -0.625 54.942 55.803 -0.393 0.000 0.919 275 Q CB 0.816 28.995 28.738 -0.933 0.000 1.237 275 Q HN 0.330 nan 8.270 nan 0.000 0.434 276 Q N 1.317 121.065 119.800 -0.086 0.000 2.230 276 Q HA 0.635 4.975 4.340 -0.000 0.000 0.253 276 Q C -1.221 174.739 176.000 -0.066 0.000 0.919 276 Q CA -0.357 55.425 55.803 -0.036 0.000 0.908 276 Q CB 2.007 30.726 28.738 -0.032 0.000 1.245 276 Q HN 0.694 nan 8.270 nan 0.000 0.437 277 A N 1.501 124.257 122.820 -0.107 0.000 2.355 277 A HA 0.838 5.158 4.320 -0.000 0.000 0.324 277 A C -0.325 177.081 177.584 -0.297 0.000 1.117 277 A CA -0.462 51.445 52.037 -0.217 0.000 0.785 277 A CB 1.171 20.001 19.000 -0.283 0.000 1.254 277 A HN 0.749 nan 8.150 nan 0.000 0.453 278 T N -2.240 112.185 114.554 -0.215 0.000 2.906 278 T HA 0.654 5.004 4.350 -0.000 0.000 0.295 278 T C 1.005 175.626 174.700 -0.132 0.000 1.075 278 T CA 0.254 62.252 62.100 -0.170 0.000 1.005 278 T CB 1.294 70.104 68.868 -0.098 0.000 1.136 278 T HN 1.099 nan 8.240 nan 0.000 0.498 279 E N 0.639 120.788 120.200 -0.085 0.000 2.208 279 E HA -0.248 4.102 4.350 -0.000 0.000 0.202 279 E C 1.514 178.107 176.600 -0.010 0.000 1.014 279 E CA 2.288 58.674 56.400 -0.023 0.000 0.819 279 E CB -1.101 28.598 29.700 -0.002 0.000 0.735 279 E HN 0.906 nan 8.360 nan 0.000 0.469 280 E N -0.988 119.194 120.200 -0.031 0.000 2.318 280 E HA 0.121 4.471 4.350 -0.000 0.000 0.193 280 E C 0.683 177.261 176.600 -0.036 0.000 0.998 280 E CA 1.157 57.544 56.400 -0.021 0.000 0.859 280 E CB 0.753 30.441 29.700 -0.020 0.000 0.812 280 E HN 0.375 nan 8.360 nan 0.000 0.492 281 K N 0.376 120.735 120.400 -0.068 0.000 2.695 281 K HA 0.271 4.590 4.320 -0.000 0.000 0.255 281 K C -3.308 173.203 176.600 -0.149 0.000 1.016 281 K CA -1.870 54.361 56.287 -0.093 0.000 0.928 281 K CB 0.607 33.066 32.500 -0.068 0.000 1.235 281 K HN -0.161 nan 8.250 nan 0.000 0.467 282 P HA 0.077 nan 4.420 nan 0.000 0.267 282 P C 0.012 177.209 177.300 -0.172 0.000 1.200 282 P CA 0.228 63.139 63.100 -0.315 0.000 0.772 282 P CB 0.591 31.878 31.700 -0.688 0.000 0.855 283 S N 3.351 119.009 115.700 -0.070 0.000 2.576 283 S HA 0.447 4.917 4.470 -0.000 0.000 0.276 283 S C 0.209 174.792 174.600 -0.029 0.000 1.339 283 S CA -0.503 57.678 58.200 -0.031 0.000 1.039 283 S CB 0.736 63.967 63.200 0.052 0.000 0.902 283 S HN 0.410 nan 8.310 nan 0.000 0.516 284 R N 0.133 120.605 120.500 -0.046 0.000 2.855 284 R HA 0.832 5.172 4.340 -0.000 0.000 0.266 284 R C -1.713 174.667 176.300 0.134 0.000 1.034 284 R CA -0.928 55.163 56.100 -0.014 0.000 0.944 284 R CB 1.332 31.522 30.300 -0.183 0.000 1.219 284 R HN 0.517 nan 8.270 nan 0.000 0.474 285 L N 0.318 121.658 121.223 0.194 0.000 2.549 285 L HA 0.805 5.145 4.340 -0.000 0.000 0.259 285 L C -1.823 175.185 176.870 0.229 0.000 0.934 285 L CA -0.070 54.932 54.840 0.271 0.000 0.865 285 L CB 2.288 44.468 42.059 0.202 0.000 1.352 285 L HN 0.878 nan 8.230 nan 0.000 0.410 286 A N 3.723 126.693 122.820 0.251 0.000 2.587 286 A HA 0.854 5.174 4.320 -0.000 0.000 0.293 286 A C -1.733 175.961 177.584 0.183 0.000 1.087 286 A CA -0.486 51.651 52.037 0.167 0.000 0.692 286 A CB 2.057 21.138 19.000 0.136 0.000 1.291 286 A HN 0.685 nan 8.150 nan 0.000 0.407 287 Q N 0.171 120.042 119.800 0.118 0.000 2.345 287 Q HA 0.677 5.017 4.340 -0.000 0.000 0.275 287 Q C -1.633 174.389 176.000 0.036 0.000 1.063 287 Q CA -0.383 55.450 55.803 0.049 0.000 0.819 287 Q CB 2.352 31.094 28.738 0.008 0.000 1.356 287 Q HN 0.716 nan 8.270 nan 0.000 0.418 288 T N 3.724 118.272 114.554 -0.010 0.000 2.861 288 T HA 0.635 4.984 4.350 -0.000 0.000 0.287 288 T C -0.729 173.928 174.700 -0.071 0.000 1.003 288 T CA -0.421 61.669 62.100 -0.016 0.000 0.977 288 T CB 0.730 69.651 68.868 0.087 0.000 0.996 288 T HN 0.478 nan 8.240 nan 0.000 0.448 289 I N 1.674 122.199 120.570 -0.075 0.000 2.545 289 I HA 0.623 4.793 4.170 -0.000 0.000 0.292 289 I C -0.639 175.538 176.117 0.099 0.000 1.040 289 I CA -0.778 60.527 61.300 0.009 0.000 1.068 289 I CB 1.892 39.965 38.000 0.122 0.000 1.251 289 I HN 0.569 nan 8.210 nan 0.000 0.424 290 C N 4.650 124.045 119.300 0.160 0.000 2.802 290 C HA 0.850 5.310 4.460 -0.000 0.000 0.307 290 C C -0.091 174.997 174.990 0.164 0.000 1.222 290 C CA -0.646 58.496 59.018 0.205 0.000 1.580 290 C CB 1.899 29.687 27.740 0.079 0.000 2.119 290 C HN 0.548 nan 8.230 nan 0.000 0.479 291 V N 0.089 120.083 119.914 0.134 0.000 3.040 291 V HA 1.019 5.139 4.120 -0.000 0.000 0.312 291 V C -0.298 175.798 176.094 0.004 0.000 1.115 291 V CA -0.650 61.670 62.300 0.033 0.000 0.998 291 V CB 1.643 33.447 31.823 -0.032 0.000 1.042 291 V HN 1.358 nan 8.190 nan 0.000 0.433 292 A N 1.695 124.501 122.820 -0.023 0.000 2.511 292 A HA 0.573 4.893 4.320 -0.000 0.000 0.292 292 A C -0.724 176.842 177.584 -0.030 0.000 1.045 292 A CA -0.820 51.203 52.037 -0.022 0.000 0.870 292 A CB 0.899 19.886 19.000 -0.021 0.000 1.361 292 A HN 0.796 nan 8.150 nan 0.000 0.396 293 K N 1.632 122.016 120.400 -0.026 0.000 2.276 293 K HA 0.595 4.915 4.320 -0.000 0.000 0.259 293 K C 0.195 176.786 176.600 -0.015 0.000 1.001 293 K CA 0.082 56.355 56.287 -0.023 0.000 0.927 293 K CB 0.351 32.837 32.500 -0.023 0.000 0.969 293 K HN 0.827 nan 8.250 nan 0.000 0.490 294 R N 0.000 120.494 120.500 -0.010 0.000 2.786 294 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 294 R CA 0.000 56.099 56.100 -0.002 0.000 0.921 294 R CB 0.000 30.299 30.300 -0.002 0.000 0.687 294 R HN 0.000 nan 8.270 nan 0.000 0.535